data_jj_103_rt
_audit_creation_date               2024-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C13 H19 Cu N4 O2, Cl O4, 0.1(O)'
_chemical_formula_sum              'C13 H19 Cl Cu N4 O6.10'
_chemical_formula_weight           427.91
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     7.5309(3)
_cell_length_b                     11.5931(6)
_cell_length_c                     12.0467(6)
_cell_angle_alpha                  116.141(5)
_cell_angle_beta                   95.644(4)
_cell_angle_gamma                  100.744(4)
_cell_volume                       907.99(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5054
_cell_measurement_temperature      293
_cell_measurement_theta_max        25.6640
_cell_measurement_theta_min        3.0610
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.387
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.76098
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic dark green'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.565
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               440
_exptl_crystal_size_max            0.02
_exptl_crystal_size_mid            0.015
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0275
_diffrn_reflns_av_unetI/netI       0.0275
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.933
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              20500
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.933
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.794
_diffrn_reflns_theta_min           2.813
_diffrn_ambient_temperature        293
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.933
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30    5.00    --   29.89  54.00  30.00  624
  2  ω    -69.00 118.20   0.30    5.00    --   29.89  54.00-180.00  624
  3  ω    -69.00 118.20   0.30    5.00    --   29.89  54.00-180.00  624
  4  ω    -69.00 118.20   0.30    5.00    --   29.89  54.00 -90.00  624
  5  ω    -69.00  60.00   0.30    5.00    --   29.89  54.00  90.00  430
;
_diffrn_measurement_device         'two-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Mini (ROW)'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0229968000
_diffrn_orient_matrix_UB_12        0.0582272000
_diffrn_orient_matrix_UB_13        0.0592945000
_diffrn_orient_matrix_UB_21        0.0163251000
_diffrn_orient_matrix_UB_22        0.0397292000
_diffrn_orient_matrix_UB_23        -0.0307815000
_diffrn_orient_matrix_UB_31        -0.0937891000
_diffrn_orient_matrix_UB_32        0.0022537000
_diffrn_orient_matrix_UB_33        -0.0051360000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4232
_reflns_number_total               6297
_reflns_odcompleteness_completeness  99.91
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       25.30
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           1.236
_refine_diff_density_min           -0.633
_refine_diff_density_rms           0.082
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.062
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       235
_refine_ls_number_reflns           6297
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0835
_refine_ls_R_factor_gt             0.0573
_refine_ls_restrained_S_all        1.062
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1054P)²+0.2476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1584
_refine_ls_wR_factor_ref           0.1933
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O1(0.1)
3.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00F(H00C,H00D), C00H(H00E,H00F), C00I(H00H,H00I), C00N(H00N,
 H00O), C00O(H00P,H00Q), C00P(H00R,H00S)
3.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu01 Cu 0.35574(4) 0.62251(3) 0.37195(3) 0.05112(14) Uani 1 1 d . . . . .
 Cl02 Cl 0.14675(9) 0.77357(7) 0.21353(7) 0.05531(18) Uani 1 1 d . . . . .
 O003 O 0.0895(3) 0.5535(2) 0.3492(2) 0.0611(5) Uani 1 1 d . . . . .
 O004 O 0.3175(3) 0.7773(2) 0.2843(2) 0.0630(5) Uani 1 1 d . . . . .
 N005 N 0.4038(3) 0.7759(2) 0.5531(2) 0.0535(5) Uani 1 1 d . . . . .
 N006 N 0.3880(3) 0.4849(2) 0.2019(2) 0.0545(5) Uani 1 1 d . . . . .
 N007 N 0.6223(3) 0.6800(2) 0.3909(2) 0.0539(5) Uani 1 1 d . . . . .
 O008 O 0.0347(4) 0.8361(3) 0.2995(3) 0.0813(7) Uani 1 1 d . . . . .
 O009 O 0.0508(4) 0.6382(3) 0.1298(3) 0.0859(8) Uani 1 1 d . . . . .
 O00A O 0.1897(4) 0.8420(3) 0.1424(3) 0.0824(7) Uani 1 1 d . . . . .
 O00B O 0.1893(5) 0.4215(3) 0.3977(4) 0.0949(9) Uani 1 1 d . . . . .
 N00C N 0.0550(4) 0.4508(3) 0.3642(3) 0.0734(8) Uani 1 1 d . . . . .
 C00D C 0.5670(4) 0.5009(3) 0.1900(3) 0.0574(6) Uani 1 1 d . . . . .
 C00E C 0.7193(4) 0.7975(3) 0.5087(3) 0.0633(7) Uani 1 1 d . . . . .
 H00A H 0.8155 0.8536 0.4932 0.076 Uiso 1 1 calc R . . . .
 H00B H 0.7753 0.7721 0.5677 0.076 Uiso 1 1 calc R . . . .
 C00F C 0.5752(4) 0.8701(3) 0.5610(3) 0.0606(7) Uani 1 1 d . . . . .
 H00C H 0.6246 0.9362 0.6485 0.073 Uiso 1 1 calc R . . . .
 H00D H 0.5456 0.9158 0.5137 0.073 Uiso 1 1 calc R . . . .
 C00G C 0.2609(4) 0.3861(3) 0.1039(3) 0.0648(7) Uani 1 1 d . . . . .
 H00G H 0.1373 0.3753 0.1097 0.078 Uiso 1 1 calc R . . . .
 C00H C 0.2474(5) 0.8408(3) 0.5765(3) 0.0645(7) Uani 1 1 d . . . . .
 H00E H 0.1347 0.7738 0.5585 0.077 Uiso 1 1 calc R . . . .
 H00F H 0.2318 0.8770 0.5184 0.077 Uiso 1 1 calc R . . . .
 C00I C 0.4290(5) 0.7239(3) 0.6460(3) 0.0685(8) Uani 1 1 d . . . . .
 H00H H 0.5321 0.6835 0.6333 0.082 Uiso 1 1 calc R . . . .
 H00I H 0.3193 0.6551 0.6295 0.082 Uiso 1 1 calc R . . . .
 C00J C 0.6944(4) 0.6140(3) 0.3011(3) 0.0622(7) Uani 1 1 d . . . . .
 H00J H 0.8209 0.6357 0.3049 0.075 Uiso 1 1 calc R . . . .
 C00K C 0.6225(5) 0.4198(4) 0.0828(4) 0.0704(9) Uani 1 1 d . . . . .
 H00K H 0.7463 0.4337 0.0774 0.084 Uiso 1 1 calc R . . . .
 C00L C 0.3063(5) 0.3005(4) -0.0042(3) 0.0723(9) Uani 1 1 d . . . . .
 H00L H 0.2149 0.2314 -0.0692 0.087 Uiso 1 1 calc R . . . .
 C00M C 0.4893(6) 0.3173(4) -0.0164(4) 0.0735(9) Uani 1 1 d . . . . .
 H00M H 0.5219 0.2608 -0.0899 0.088 Uiso 1 1 calc R . . . .
 C00N C 0.2754(7) 0.9517(4) 0.7110(4) 0.0845(11) Uani 1 1 d . . . . .
 H00N H 0.3813 1.0231 0.7274 0.101 Uiso 1 1 calc R . . . .
 H00O H 0.1676 0.9871 0.7208 0.101 Uiso 1 1 calc R . . . .
 C00O C 0.4644(8) 0.8302(5) 0.7822(4) 0.0946(14) Uani 1 1 d . . . . .
 H00P H 0.5800 0.8953 0.8019 0.114 Uiso 1 1 calc R . . . .
 H00Q H 0.4747 0.7902 0.8375 0.114 Uiso 1 1 calc R . . . .
 C00P C 0.3059(9) 0.8999(5) 0.8054(4) 0.1035(16) Uani 1 1 d . . . . .
 H00R H 0.1934 0.8376 0.7971 0.124 Uiso 1 1 calc R . . . .
 H00S H 0.3360 0.9733 0.8905 0.124 Uiso 1 1 calc R . . . .
 O1 O 0.900(5) 0.979(5) 0.945(3) 0.17(3) Uani 0.1 1 d . . P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu01 O003 1.958(2) . ?
 Cu01 N005 2.059(2) . ?
 Cu01 N006 2.041(2) . ?
 Cu01 N007 1.950(2) . ?
 Cl02 O004 1.454(2) . ?
 Cl02 O008 1.432(3) . ?
 Cl02 O009 1.428(3) . ?
 Cl02 O00A 1.424(3) . ?
 O003 N00C 1.265(4) . ?
 N005 C00F 1.492(4) . ?
 N005 C00H 1.497(4) . ?
 N005 C00I 1.498(4) . ?
 N006 C00D 1.357(4) . ?
 N006 C00G 1.341(4) . ?
 N007 C00E 1.458(4) . ?
 N007 C00J 1.262(4) . ?
 O00B N00C 1.212(5) . ?
 C00D C00J 1.471(5) . ?
 C00D C00K 1.382(5) . ?
 C00E H00A 0.9700 . ?
 C00E H00B 0.9700 . ?
 C00E C00F 1.514(5) . ?
 C00F H00C 0.9700 . ?
 C00F H00D 0.9700 . ?
 C00G H00G 0.9300 . ?
 C00G C00L 1.369(5) . ?
 C00H H00E 0.9700 . ?
 C00H H00F 0.9700 . ?
 C00H C00N 1.523(5) . ?
 C00I H00H 0.9700 . ?
 C00I H00I 0.9700 . ?
 C00I C00O 1.514(6) . ?
 C00J H00J 0.9300 . ?
 C00K H00K 0.9300 . ?
 C00K C00M 1.383(6) . ?
 C00L H00L 0.9300 . ?
 C00L C00M 1.387(5) . ?
 C00M H00M 0.9300 . ?
 C00N H00N 0.9700 . ?
 C00N H00O 0.9700 . ?
 C00N C00P 1.519(7) . ?
 C00O H00P 0.9700 . ?
 C00O H00Q 0.9700 . ?
 C00O C00P 1.543(8) . ?
 C00P H00R 0.9700 . ?
 C00P H00S 0.9700 . ?
 O1 O1 1.75(7) 2_777 ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O003 Cu01 N005 98.61(10) . . ?
 O003 Cu01 N006 97.50(10) . . ?
 N006 Cu01 N005 163.68(11) . . ?
 N007 Cu01 O003 176.43(9) . . ?
 N007 Cu01 N005 83.69(10) . . ?
 N007 Cu01 N006 80.09(10) . . ?
 O008 Cl02 O004 109.34(15) . . ?
 O009 Cl02 O004 109.06(16) . . ?
 O009 Cl02 O008 109.82(19) . . ?
 O00A Cl02 O004 108.99(16) . . ?
 O00A Cl02 O008 110.01(18) . . ?
 O00A Cl02 O009 109.60(19) . . ?
 N00C O003 Cu01 111.1(2) . . ?
 C00F N005 Cu01 103.36(19) . . ?
 C00F N005 C00H 111.1(2) . . ?
 C00F N005 C00I 112.5(2) . . ?
 C00H N005 Cu01 112.18(18) . . ?
 C00H N005 C00I 108.0(3) . . ?
 C00I N005 Cu01 109.69(18) . . ?
 C00D N006 Cu01 112.5(2) . . ?
 C00G N006 Cu01 129.8(2) . . ?
 C00G N006 C00D 117.7(3) . . ?
 C00E N007 Cu01 116.0(2) . . ?
 C00J N007 Cu01 117.8(2) . . ?
 C00J N007 C00E 126.1(3) . . ?
 O00B N00C O003 115.2(3) . . ?
 N006 C00D C00J 113.4(3) . . ?
 N006 C00D C00K 122.9(3) . . ?
 C00K C00D C00J 123.7(3) . . ?
 N007 C00E H00A 110.5 . . ?
 N007 C00E H00B 110.5 . . ?
 N007 C00E C00F 106.1(2) . . ?
 H00A C00E H00B 108.7 . . ?
 C00F C00E H00A 110.5 . . ?
 C00F C00E H00B 110.5 . . ?
 N005 C00F C00E 111.1(2) . . ?
 N005 C00F H00C 109.4 . . ?
 N005 C00F H00D 109.4 . . ?
 C00E C00F H00C 109.4 . . ?
 C00E C00F H00D 109.4 . . ?
 H00C C00F H00D 108.0 . . ?
 N006 C00G H00G 118.7 . . ?
 N006 C00G C00L 122.5(3) . . ?
 C00L C00G H00G 118.7 . . ?
 N005 C00H H00E 108.8 . . ?
 N005 C00H H00F 108.8 . . ?
 N005 C00H C00N 113.6(3) . . ?
 H00E C00H H00F 107.7 . . ?
 C00N C00H H00E 108.8 . . ?
 C00N C00H H00F 108.8 . . ?
 N005 C00I H00H 108.9 . . ?
 N005 C00I H00I 108.9 . . ?
 N005 C00I C00O 113.3(3) . . ?
 H00H C00I H00I 107.7 . . ?
 C00O C00I H00H 108.9 . . ?
 C00O C00I H00I 108.9 . . ?
 N007 C00J C00D 116.2(3) . . ?
 N007 C00J H00J 121.9 . . ?
 C00D C00J H00J 121.9 . . ?
 C00D C00K H00K 120.8 . . ?
 C00D C00K C00M 118.4(3) . . ?
 C00M C00K H00K 120.8 . . ?
 C00G C00L H00L 120.2 . . ?
 C00G C00L C00M 119.7(4) . . ?
 C00M C00L H00L 120.2 . . ?
 C00K C00M C00L 118.8(3) . . ?
 C00K C00M H00M 120.6 . . ?
 C00L C00M H00M 120.6 . . ?
 C00H C00N H00N 109.5 . . ?
 C00H C00N H00O 109.5 . . ?
 H00N C00N H00O 108.1 . . ?
 C00P C00N C00H 110.6(3) . . ?
 C00P C00N H00N 109.5 . . ?
 C00P C00N H00O 109.5 . . ?
 C00I C00O H00P 109.5 . . ?
 C00I C00O H00Q 109.5 . . ?
 C00I C00O C00P 110.5(4) . . ?
 H00P C00O H00Q 108.1 . . ?
 C00P C00O H00P 109.5 . . ?
 C00P C00O H00Q 109.5 . . ?
 C00N C00P C00O 110.3(4) . . ?
 C00N C00P H00R 109.6 . . ?
 C00N C00P H00S 109.6 . . ?
 C00O C00P H00R 109.6 . . ?
 C00O C00P H00S 109.6 . . ?
 H00R C00P H00S 108.1 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.491
_oxdiff_exptl_absorpt_empirical_full_min  0.824
data_jj-lo-no209-12-22
_audit_creation_date               2024-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C12 H17 Cl Cu N4 O7'
_chemical_formula_sum              'C12 H17 Cl Cu N4 O7'
_chemical_formula_weight           428.28
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     8.9863(7)
_cell_length_b                     12.7763(11)
_cell_length_c                     14.1825(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1628.3(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      3700
_cell_measurement_temperature      146.94(10)
_cell_measurement_theta_max        29.4220
_cell_measurement_theta_min        2.6600
_shelx_estimated_absorpt_T_max     0.511
_shelx_estimated_absorpt_T_min     0.306
_exptl_absorpt_coefficient_mu      1.551
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.58083
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic greenish green'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     greenish
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.747
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               876
_exptl_crystal_size_max            1
_exptl_crystal_size_mid            0.8
_exptl_crystal_size_min            0.5
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0793
_diffrn_reflns_av_unetI/netI       0.0995
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.970
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              19073
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.949
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.804
_diffrn_reflns_theta_min           2.683
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        146.94(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   40.00    --   29.89  54.00 -60.00  624
  2  ω    -69.00 118.20   0.30   40.00    --   29.89  54.00   0.00  624
  3  ω    -69.00  14.10   0.30   40.00    --   29.89  54.00 150.00  277
;
_diffrn_measurement_device         'two-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Mini (ROW)'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0124689000
_diffrn_orient_matrix_UB_12        -0.0509753000
_diffrn_orient_matrix_UB_13        -0.0181742000
_diffrn_orient_matrix_UB_21        -0.0119391000
_diffrn_orient_matrix_UB_22        -0.0214580000
_diffrn_orient_matrix_UB_23        0.0454986000
_diffrn_orient_matrix_UB_31        -0.0770253000
_diffrn_orient_matrix_UB_32        -0.0049502000
_diffrn_orient_matrix_UB_33        -0.0099649000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.742
_reflns_Friedel_fraction_full      0.998
_reflns_Friedel_fraction_max       0.922
_reflns_number_gt                  3743
_reflns_number_total               5739
_reflns_odcompleteness_completeness  99.76
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       24.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.935
_refine_diff_density_min           -1.403
_refine_diff_density_rms           0.122
_refine_ls_abs_structure_details
;
 Flack x determined using 1096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.021(11)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       245
_refine_ls_number_reflns           5739
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1018
_refine_ls_R_factor_gt             0.0537
_refine_ls_restrained_S_all        1.030
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1160
_refine_ls_wR_factor_ref           0.1525
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(O0AB)=Sof(O6A)=1-FVAR(1)
 Sof(O6)=Sof(O0AA)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C12(H12A,H12B), C8(H8A,H8B), C7(H7A,H7B),
 C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C4(H4), C1(H1), C3(H3)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.63636(6) 0.51306(5) 0.55703(4) 0.02682(18) Uani 1 1 d . . . . .
 Cl02 Cl 0.73226(15) 0.74061(12) 0.68794(11) 0.0361(3) Uani 1 1 d . . . . .
 O1 O 0.6392(4) 0.5653(3) 0.4277(3) 0.0318(8) Uani 1 1 d . . . . .
 O004 O 1.0729(4) 0.3516(4) 0.4293(3) 0.0395(10) Uani 1 1 d . . . . .
 O2 O 0.4824(5) 0.4415(4) 0.4169(3) 0.0431(11) Uani 1 1 d . . . . .
 N3 N 0.8359(5) 0.4338(4) 0.5494(3) 0.0270(9) Uani 1 1 d . . . . .
 O3 O 0.7724(6) 0.6619(4) 0.6204(3) 0.0482(12) Uani 1 1 d . . . . .
 N2 N 0.6143(5) 0.4399(4) 0.6761(3) 0.0309(10) Uani 1 1 d . . . . .
 N1 N 0.4406(5) 0.5756(4) 0.6004(4) 0.0303(10) Uani 1 1 d . . . . .
 O5 O 0.6055(7) 0.7165(5) 0.7411(4) 0.081(2) Uani 1 1 d . . . . .
 N4 N 0.5479(6) 0.5127(5) 0.3741(4) 0.0402(12) Uani 1 1 d . . . . .
 C6 C 0.5008(7) 0.4621(5) 0.7258(4) 0.0354(14) Uani 1 1 d . . . . .
 H6 H 0.4852 0.4317 0.7862 0.042 Uiso 1 1 calc R . . . .
 C2 C 0.2238(7) 0.6834(5) 0.5994(5) 0.0403(15) Uani 1 1 d . . . . .
 H2 H 0.1673 0.7364 0.5690 0.048 Uiso 1 1 calc R . . . .
 C10 C 1.0982(6) 0.4402(5) 0.4896(5) 0.0376(14) Uani 1 1 d . . . . .
 H10A H 1.1721 0.4873 0.4600 0.045 Uiso 1 1 calc R . . . .
 H10B H 1.1392 0.4160 0.5506 0.045 Uiso 1 1 calc R . . . .
 C4 C 0.2656(7) 0.5674(6) 0.7280(5) 0.0448(16) Uani 1 1 d . . . . .
 H4 H 0.2369 0.5381 0.7868 0.054 Uiso 1 1 calc R . . . .
 C9 C 0.9548(6) 0.4994(5) 0.5065(4) 0.0316(12) Uani 1 1 d . . . . .
 H9A H 0.9753 0.5595 0.5486 0.038 Uiso 1 1 calc R . . . .
 H9B H 0.9185 0.5276 0.4457 0.038 Uiso 1 1 calc R . . . .
 C12 C 0.8180(6) 0.3379(5) 0.4888(4) 0.0330(12) Uani 1 1 d . . . . .
 H12A H 0.7738 0.3583 0.4276 0.040 Uiso 1 1 calc R . . . .
 H12B H 0.7487 0.2886 0.5200 0.040 Uiso 1 1 calc R . . . .
 C8 C 0.8726(7) 0.4083(5) 0.6509(4) 0.0372(13) Uani 1 1 d . . . . .
 H8A H 0.9093 0.4718 0.6833 0.045 Uiso 1 1 calc R . . . .
 H8B H 0.9521 0.3547 0.6532 0.045 Uiso 1 1 calc R . . . .
 C1 C 0.3560(6) 0.6466(4) 0.5585(4) 0.0346(12) Uani 1 1 d . . . . .
 H1 H 0.3857 0.6734 0.4989 0.042 Uiso 1 1 calc R . . . .
 C3 C 0.1768(6) 0.6422(6) 0.6838(5) 0.0456(17) Uani 1 1 d . . . . .
 H3 H 0.0857 0.6643 0.7114 0.055 Uiso 1 1 calc R . . . .
 C5 C 0.3951(6) 0.5369(5) 0.6849(4) 0.0350(13) Uani 1 1 d . . . . .
 C7 C 0.7345(7) 0.3675(6) 0.7007(4) 0.0387(14) Uani 1 1 d . . . . .
 H7A H 0.7105 0.2958 0.6790 0.046 Uiso 1 1 calc R . . . .
 H7B H 0.7500 0.3661 0.7698 0.046 Uiso 1 1 calc R . . . .
 C11 C 0.9645(6) 0.2833(5) 0.4714(5) 0.0391(15) Uani 1 1 d . . . . .
 H11A H 1.0038 0.2566 0.5320 0.047 Uiso 1 1 calc R . . . .
 H11B H 0.9479 0.2226 0.4293 0.047 Uiso 1 1 calc R . . . .
 O6 O 0.8516(13) 0.7890(12) 0.7248(16) 0.081(7) Uani 0.57(3) 1 d . . P A 1
 O0AA O 0.655(2) 0.8153(11) 0.6225(7) 0.067(6) Uani 0.57(3) 1 d . . P A 1
 O0AB O 0.764(3) 0.8429(11) 0.667(2) 0.091(12) Uani 0.43(3) 1 d . . P A 2
 O6A O 0.8384(19) 0.712(3) 0.7662(9) 0.102(12) Uani 0.43(3) 1 d . . P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 O1 1.952(4) . ?
 Cu1 N3 2.062(4) . ?
 Cu1 O3 2.432(5) . ?
 Cu1 N2 1.940(5) . ?
 Cu1 N1 2.027(5) . ?
 Cl02 O3 1.436(5) . ?
 Cl02 O5 1.400(5) . ?
 Cl02 O6 1.344(11) . ?
 Cl02 O0AA 1.500(9) . ?
 Cl02 O0AB 1.368(14) . ?
 Cl02 O6A 1.508(16) . ?
 O1 N4 1.303(6) . ?
 O004 C10 1.436(8) . ?
 O004 C11 1.437(7) . ?
 O2 N4 1.242(7) . ?
 N3 C9 1.488(7) . ?
 N3 C12 1.506(7) . ?
 N3 C8 1.513(7) . ?
 N2 C6 1.272(8) . ?
 N2 C7 1.464(8) . ?
 N1 C1 1.325(7) . ?
 N1 C5 1.359(8) . ?
 C6 C5 1.467(9) . ?
 C2 C1 1.404(8) . ?
 C2 C3 1.374(10) . ?
 C10 C9 1.514(8) . ?
 C4 C3 1.395(10) . ?
 C4 C5 1.370(8) . ?
 C12 C11 1.510(8) . ?
 C8 C7 1.520(8) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Cu1 N3 96.16(17) . . ?
 O1 Cu1 O3 94.21(17) . . ?
 O1 Cu1 N1 99.31(19) . . ?
 N3 Cu1 O3 88.06(17) . . ?
 N2 Cu1 O1 169.69(19) . . ?
 N2 Cu1 N3 84.14(19) . . ?
 N2 Cu1 O3 96.10(19) . . ?
 N2 Cu1 N1 80.6(2) . . ?
 N1 Cu1 N3 164.53(18) . . ?
 N1 Cu1 O3 90.92(18) . . ?
 O3 Cl02 O0AA 98.5(5) . . ?
 O3 Cl02 O6A 99.3(11) . . ?
 O5 Cl02 O3 114.2(3) . . ?
 O5 Cl02 O0AA 95.7(7) . . ?
 O5 Cl02 O6A 93.7(9) . . ?
 O6 Cl02 O3 112.4(6) . . ?
 O6 Cl02 O5 122.8(9) . . ?
 O6 Cl02 O0AA 108.4(9) . . ?
 O0AB Cl02 O3 118.3(8) . . ?
 O0AB Cl02 O5 119.6(7) . . ?
 O0AB Cl02 O6A 104.9(15) . . ?
 N4 O1 Cu1 111.3(3) . . ?
 C10 O004 C11 109.8(5) . . ?
 C9 N3 Cu1 111.7(3) . . ?
 C9 N3 C12 107.6(4) . . ?
 C9 N3 C8 110.7(4) . . ?
 C12 N3 Cu1 109.7(3) . . ?
 C12 N3 C8 113.0(5) . . ?
 C8 N3 Cu1 104.2(3) . . ?
 Cl02 O3 Cu1 131.9(3) . . ?
 C6 N2 Cu1 117.2(4) . . ?
 C6 N2 C7 126.9(5) . . ?
 C7 N2 Cu1 115.9(4) . . ?
 C1 N1 Cu1 129.1(4) . . ?
 C1 N1 C5 118.2(5) . . ?
 C5 N1 Cu1 112.7(4) . . ?
 O2 N4 O1 113.0(5) . . ?
 N2 C6 C5 116.5(5) . . ?
 C3 C2 C1 119.5(6) . . ?
 O004 C10 C9 110.7(4) . . ?
 C5 C4 C3 118.7(6) . . ?
 N3 C9 C10 113.2(5) . . ?
 N3 C12 C11 112.1(5) . . ?
 N3 C8 C7 109.7(5) . . ?
 N1 C1 C2 122.0(6) . . ?
 C2 C3 C4 118.6(6) . . ?
 N1 C5 C6 113.0(5) . . ?
 N1 C5 C4 123.1(6) . . ?
 C4 C5 C6 124.0(6) . . ?
 N2 C7 C8 106.0(5) . . ?
 O004 C11 C12 112.3(5) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.453
_oxdiff_exptl_absorpt_empirical_full_min  0.722
data_jj-l-nme-no2
_audit_creation_date               2024-08-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C14 H21 Cl Cu N4 O6'
_chemical_formula_sum              'C14 H21 Cl Cu N4 O5.91'
_chemical_formula_weight           438.86
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     8.9522(4)
_cell_length_b                     13.9599(7)
_cell_length_c                     14.5695(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1820.78(16)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      3981
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        30.0160
_cell_measurement_theta_min        2.7460
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.385
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.75942
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              Green
_exptl_crystal_density_diffrn      1.601
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         Block
_exptl_crystal_F_000               905
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0824
_diffrn_reflns_av_unetI/netI       0.0794
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.976
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              26330
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.949
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.801
_diffrn_reflns_theta_min           2.670
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   30.00    --   29.89  54.00 -60.00  624
  2  ω    -69.00 118.20   0.30   30.00    --   29.89  54.00-180.00  624
  3  ω    -69.00 118.20   0.30   30.00    --   29.89  54.00 -60.00  624
;
_diffrn_measurement_device         'two-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Mini (ROW)'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0007017000
_diffrn_orient_matrix_UB_12        -0.0060101000
_diffrn_orient_matrix_UB_13        0.0483511000
_diffrn_orient_matrix_UB_21        0.0113876000
_diffrn_orient_matrix_UB_22        0.0499577000
_diffrn_orient_matrix_UB_23        0.0056544000
_diffrn_orient_matrix_UB_31        -0.0783660000
_diffrn_orient_matrix_UB_32        0.0071487000
_diffrn_orient_matrix_UB_33        0.0012137000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.735
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.914
_reflns_number_gt                  3559
_reflns_number_total               6395
_reflns_odcompleteness_completeness  99.79
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       24.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.343
_refine_diff_density_min           -0.816
_refine_diff_density_rms           0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.043(12)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.050
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       236
_refine_ls_number_reflns           6395
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1364
_refine_ls_R_factor_gt             0.0725
_refine_ls_restrained_S_all        1.050
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1816
_refine_ls_wR_factor_ref           0.2495
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C14(H14A,H14B), C13(H13A,H13B), C8(H8A,H8B),
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C7(H7)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.60730(9) 0.53428(6) 0.39453(6) 0.0442(3) Uani 1 1 d . . . . .
 Cl Cl 0.7175(2) 0.73257(16) 0.25907(18) 0.0646(6) Uani 1 1 d . . . . .
 O1 O 0.6222(6) 0.5739(5) 0.5232(4) 0.0601(14) Uani 1 1 d . . . . .
 N1 N 0.4038(7) 0.5951(4) 0.3516(4) 0.0453(12) Uani 1 1 d . . . . .
 N2 N 0.5844(7) 0.4686(5) 0.2789(5) 0.0504(14) Uani 1 1 d . . . . .
 N3 N 0.8054(6) 0.4569(4) 0.4001(4) 0.0433(12) Uani 1 1 d . . . . .
 O2 O 0.4600(9) 0.4650(6) 0.5301(6) 0.082(2) Uani 1 1 d . . . . .
 O3 O 0.7343(9) 0.6738(5) 0.3376(5) 0.079(2) Uani 1 1 d . . . . .
 N4 N 0.5330(10) 0.5256(8) 0.5719(6) 0.073(2) Uani 1 1 d . . . . .
 C9 C 0.8449(9) 0.4389(6) 0.3020(6) 0.0551(19) Uani 1 1 d . . . . .
 H9A H 0.9225 0.3907 0.2981 0.066 Uiso 1 1 calc R . . . .
 H9B H 0.8819 0.4974 0.2740 0.066 Uiso 1 1 calc R . . . .
 C2 C 0.3198(9) 0.6657(6) 0.3854(6) 0.0534(18) Uani 1 1 d . . . . .
 C10 C 0.7810(9) 0.3661(5) 0.4524(6) 0.0523(17) Uani 1 1 d . . . . .
 H10A H 0.7073 0.3278 0.4203 0.063 Uiso 1 1 calc R . . . .
 H10B H 0.7402 0.3818 0.5122 0.063 Uiso 1 1 calc R . . . .
 C5 C 0.2278(9) 0.5749(7) 0.2266(7) 0.064(2) Uani 1 1 d . . . . .
 H5 H 0.2011 0.5440 0.1724 0.077 Uiso 1 1 calc R . . . .
 C6 C 0.3577(8) 0.5521(5) 0.2723(6) 0.0526(18) Uani 1 1 d . . . . .
 C14 C 0.9277(8) 0.5119(5) 0.4448(6) 0.0490(17) Uani 1 1 d . . . . .
 H14A H 0.8939 0.5325 0.5049 0.059 Uiso 1 1 calc R . . . .
 H14B H 0.9473 0.5689 0.4087 0.059 Uiso 1 1 calc R . . . .
 C4 C 0.1384(10) 0.6460(8) 0.2647(8) 0.071(3) Uani 1 1 d . . . . .
 H4 H 0.0481 0.6624 0.2373 0.085 Uiso 1 1 calc R . . . .
 C3 C 0.1838(10) 0.6910(7) 0.3418(8) 0.063(2) Uani 1 1 d . . . . .
 H3 H 0.1249 0.7393 0.3668 0.076 Uiso 1 1 calc R . . . .
 C13 C 1.0718(8) 0.4572(7) 0.4561(7) 0.062(2) Uani 1 1 d . . . . .
 H13A H 1.1433 0.4961 0.4895 0.074 Uiso 1 1 calc R . . . .
 H13B H 1.1137 0.4431 0.3962 0.074 Uiso 1 1 calc R . . . .
 C8 C 0.7063(9) 0.4050(6) 0.2519(6) 0.0576(19) Uani 1 1 d . . . . .
 H8A H 0.7217 0.4078 0.1860 0.069 Uiso 1 1 calc R . . . .
 H8B H 0.6833 0.3394 0.2687 0.069 Uiso 1 1 calc R . . . .
 C7 C 0.4641(9) 0.4810(6) 0.2344(6) 0.0535(18) Uani 1 1 d . . . . .
 H7 H 0.4437 0.4473 0.1808 0.064 Uiso 1 1 calc R . . . .
 C11 C 0.9214(10) 0.3061(6) 0.4659(8) 0.067(2) Uani 1 1 d . . . . .
 H11A H 0.8992 0.2522 0.5057 0.081 Uiso 1 1 calc R . . . .
 H11B H 0.9541 0.2810 0.4071 0.081 Uiso 1 1 calc R . . . .
 C12 C 1.0443(11) 0.3651(7) 0.5075(8) 0.073(3) Uani 1 1 d . . . . .
 H12A H 1.1356 0.3277 0.5082 0.088 Uiso 1 1 calc R . . . .
 H12B H 1.0185 0.3800 0.5706 0.088 Uiso 1 1 calc R . . . .
 O5 O 0.8149(13) 0.8100(7) 0.2602(8) 0.125(4) Uani 1 1 d . . . . .
 C1 C 0.3700(15) 0.7163(7) 0.4700(8) 0.083(3) Uani 1 1 d . . . . .
 H1A H 0.3477 0.6776 0.5228 0.124 Uiso 1 1 calc GR . . . .
 H1B H 0.3190 0.7765 0.4750 0.124 Uiso 1 1 calc GR . . . .
 H1C H 0.4758 0.7272 0.4669 0.124 Uiso 1 1 calc GR . . . .
 O4 O 0.5719(9) 0.7540(8) 0.2379(9) 0.126(4) Uani 1 1 d . . . . .
 O6 O 0.7681(15) 0.6670(10) 0.1865(7) 0.143(4) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 O1 1.959(6) . ?
 Cu1 N1 2.105(6) . ?
 Cu1 N2 1.928(6) . ?
 Cu1 N3 2.079(5) . ?
 Cu1 O3 2.403(7) . ?
 Cl O3 1.416(7) . ?
 Cl O5 1.389(9) . ?
 Cl O4 1.372(8) . ?
 Cl O6 1.470(10) . ?
 O1 N4 1.263(11) . ?
 N1 C2 1.334(10) . ?
 N1 C6 1.366(11) . ?
 N2 C8 1.461(10) . ?
 N2 C7 1.270(10) . ?
 N3 C9 1.494(10) . ?
 N3 C10 1.495(9) . ?
 N3 C14 1.488(9) . ?
 O2 N4 1.230(11) . ?
 C9 C8 1.515(12) . ?
 C2 C3 1.418(13) . ?
 C2 C1 1.490(14) . ?
 C10 C11 1.523(12) . ?
 C5 C6 1.378(11) . ?
 C5 C4 1.392(14) . ?
 C6 C7 1.483(11) . ?
 C14 C13 1.508(10) . ?
 C4 C3 1.349(15) . ?
 C13 C12 1.509(13) . ?
 C11 C12 1.502(14) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Cu1 N1 103.2(2) . . ?
 O1 Cu1 N3 92.9(2) . . ?
 O1 Cu1 O3 94.0(3) . . ?
 N1 Cu1 O3 88.8(3) . . ?
 N2 Cu1 O1 167.7(3) . . ?
 N2 Cu1 N1 80.8(3) . . ?
 N2 Cu1 N3 83.0(2) . . ?
 N2 Cu1 O3 97.7(3) . . ?
 N3 Cu1 N1 163.7(2) . . ?
 N3 Cu1 O3 91.8(2) . . ?
 O3 Cl O6 100.8(6) . . ?
 O5 Cl O3 112.0(6) . . ?
 O5 Cl O6 107.4(8) . . ?
 O4 Cl O3 114.2(6) . . ?
 O4 Cl O5 115.4(7) . . ?
 O4 Cl O6 105.5(9) . . ?
 N4 O1 Cu1 110.1(6) . . ?
 C2 N1 Cu1 132.6(6) . . ?
 C2 N1 C6 117.8(7) . . ?
 C6 N1 Cu1 109.6(5) . . ?
 C8 N2 Cu1 116.4(5) . . ?
 C7 N2 Cu1 118.2(6) . . ?
 C7 N2 C8 125.3(7) . . ?
 C9 N3 Cu1 104.5(4) . . ?
 C9 N3 C10 112.4(6) . . ?
 C10 N3 Cu1 109.6(4) . . ?
 C14 N3 Cu1 112.1(4) . . ?
 C14 N3 C9 109.4(6) . . ?
 C14 N3 C10 108.8(6) . . ?
 Cl O3 Cu1 134.3(4) . . ?
 O2 N4 O1 115.1(8) . . ?
 N3 C9 C8 108.7(6) . . ?
 N1 C2 C3 120.2(8) . . ?
 N1 C2 C1 119.0(8) . . ?
 C3 C2 C1 120.8(8) . . ?
 N3 C10 C11 114.3(7) . . ?
 C6 C5 C4 117.2(9) . . ?
 N1 C6 C5 124.3(8) . . ?
 N1 C6 C7 114.6(7) . . ?
 C5 C6 C7 121.0(8) . . ?
 N3 C14 C13 114.6(6) . . ?
 C3 C4 C5 119.4(9) . . ?
 C4 C3 C2 121.1(9) . . ?
 C14 C13 C12 110.2(7) . . ?
 N2 C8 C9 106.9(6) . . ?
 N2 C7 C6 116.4(7) . . ?
 C12 C11 C10 110.8(7) . . ?
 C11 C12 C13 112.8(8) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.264
_oxdiff_exptl_absorpt_empirical_full_min  0.906
data_jj-lo-me-no2
_audit_creation_date               2024-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C13 H19 Cl Cu N4 O7'
_chemical_formula_sum              'C13 H19 Cl Cu N4 O7'
_chemical_formula_weight           442.31
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     8.8187(3)
_cell_length_b                     13.5775(3)
_cell_length_c                     14.4650(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1731.98(9)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      11420
_cell_measurement_temperature      149.98(10)
_cell_measurement_theta_max        32.8630
_cell_measurement_theta_min        3.1000
_shelx_estimated_absorpt_T_max     0.529
_shelx_estimated_absorpt_T_min     0.323
_exptl_absorpt_coefficient_mu      1.461
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.52020
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic dark green'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.696
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               908
_exptl_crystal_size_max            1
_exptl_crystal_size_mid            0.8
_exptl_crystal_size_min            0.5
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0230
_diffrn_reflns_av_unetI/netI       0.0210
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.974
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              20174
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.960
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.712
_diffrn_reflns_theta_min           2.705
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.98(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00  30.00  624
  2  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00-120.00  624
  3  ω    -69.00  14.10   0.30   20.00    --   29.89  54.00 120.00  277
;
_diffrn_measurement_device         'two-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Mini (ROW)'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0066821000
_diffrn_orient_matrix_UB_12        -0.0008019000
_diffrn_orient_matrix_UB_13        -0.0488316000
_diffrn_orient_matrix_UB_21        0.0594257000
_diffrn_orient_matrix_UB_22        -0.0350538000
_diffrn_orient_matrix_UB_23        0.0034798000
_diffrn_orient_matrix_UB_31        -0.0538419000
_diffrn_orient_matrix_UB_32        -0.0387384000
_diffrn_orient_matrix_UB_33        -0.0022011000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.758
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       0.943
_reflns_number_gt                  5890
_reflns_number_total               6127
_reflns_odcompleteness_completeness  99.67
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       24.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           1.294
_refine_diff_density_min           -0.957
_refine_diff_density_rms           0.101
_refine_ls_abs_structure_details
;
 Flack x determined using 2462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.012(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.060
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       236
_refine_ls_number_reflns           6127
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0380
_refine_ls_R_factor_gt             0.0360
_refine_ls_restrained_S_all        1.060
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0633P)²+0.7760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0990
_refine_ls_wR_factor_ref           0.1018
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C12(H12A,H12B),
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C7(H7)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.38323(3) 0.52533(2) 0.40132(2) 0.02018(8) Uani 1 1 d . . . . .
 Cl1 Cl 0.27303(9) 0.72822(6) 0.26795(6) 0.03587(17) Uani 1 1 d . . . . .
 O1 O 0.3643(3) 0.57116(17) 0.52979(14) 0.0284(4) Uani 1 1 d . . . . .
 N1 N 0.5895(3) 0.58749(16) 0.35566(16) 0.0220(4) Uani 1 1 d . . . . .
 O2 O 0.5315(3) 0.4595(2) 0.53887(18) 0.0388(5) Uani 1 1 d . . . . .
 O7 O -0.0514(3) 0.3569(2) 0.5257(2) 0.0460(7) Uani 1 1 d . . . . .
 O3 O 0.2475(3) 0.66269(19) 0.3439(2) 0.0420(6) Uani 1 1 d . . . . .
 N2 N 0.4062(3) 0.45676(17) 0.28480(17) 0.0246(4) Uani 1 1 d . . . . .
 N3 N 0.1829(2) 0.44313(16) 0.40898(17) 0.0221(4) Uani 1 1 d . . . . .
 N4 N 0.4561(3) 0.5214(2) 0.58108(18) 0.0335(5) Uani 1 1 d . . . . .
 O4 O 0.4255(4) 0.7487(3) 0.2506(4) 0.0761(13) Uani 1 1 d . . . . .
 C3 C 0.8152(4) 0.6846(2) 0.3472(3) 0.0321(6) Uani 1 1 d . . . . .
 H3 H 0.8788 0.7331 0.3743 0.039 Uiso 1 1 calc R . . . .
 C2 C 0.6779(3) 0.6584(2) 0.3913(2) 0.0273(5) Uani 1 1 d . . . . .
 C6 C 0.6309(3) 0.5462(2) 0.27388(19) 0.0250(5) Uani 1 1 d . . . . .
 C5 C 0.7623(4) 0.5698(3) 0.2268(2) 0.0338(6) Uani 1 1 d . . . . .
 H5 H 0.7867 0.5387 0.1699 0.041 Uiso 1 1 calc R . . . .
 C4 C 0.8578(3) 0.6404(2) 0.2653(3) 0.0345(6) Uani 1 1 d . . . . .
 H4 H 0.9503 0.6578 0.2358 0.041 Uiso 1 1 calc R . . . .
 C9 C 0.1457(3) 0.4211(2) 0.3099(2) 0.0271(5) Uani 1 1 d . . . . .
 H9A H 0.1040 0.4807 0.2798 0.033 Uiso 1 1 calc R . . . .
 H9B H 0.0679 0.3686 0.3068 0.033 Uiso 1 1 calc R . . . .
 C10 C 0.2071(4) 0.3524(2) 0.4659(2) 0.0312(6) Uani 1 1 d . . . . .
 H10A H 0.2524 0.3713 0.5259 0.037 Uiso 1 1 calc R . . . .
 H10B H 0.2799 0.3088 0.4337 0.037 Uiso 1 1 calc R . . . .
 C11 C 0.0612(4) 0.2957(3) 0.4836(3) 0.0428(8) Uani 1 1 d . . . . .
 H11A H 0.0217 0.2699 0.4243 0.051 Uiso 1 1 calc R . . . .
 H11B H 0.0828 0.2390 0.5244 0.051 Uiso 1 1 calc R . . . .
 O6 O 0.1779(5) 0.8105(3) 0.2733(3) 0.0754(13) Uani 1 1 d . . . . .
 C13 C 0.0579(3) 0.5000(2) 0.4531(2) 0.0294(5) Uani 1 1 d . . . . .
 H13A H 0.0326 0.5573 0.4136 0.035 Uiso 1 1 calc R . . . .
 H13B H 0.0930 0.5254 0.5135 0.035 Uiso 1 1 calc R . . . .
 C12 C -0.0843(4) 0.4382(3) 0.4677(3) 0.0384(7) Uani 1 1 d . . . . .
 H12A H -0.1645 0.4792 0.4962 0.046 Uiso 1 1 calc R . . . .
 H12B H -0.1222 0.4143 0.4073 0.046 Uiso 1 1 calc R . . . .
 C7 C 0.5234(3) 0.4742(2) 0.2367(2) 0.0283(5) Uani 1 1 d . . . . .
 H7 H 0.5406 0.4421 0.1793 0.034 Uiso 1 1 calc R . . . .
 C1 C 0.6274(5) 0.7112(3) 0.4761(3) 0.0451(9) Uani 1 1 d . . . . .
 H1A H 0.5187 0.7255 0.4716 0.068 Uiso 1 1 calc GR . . . .
 H1B H 0.6839 0.7731 0.4820 0.068 Uiso 1 1 calc GR . . . .
 H1C H 0.6465 0.6699 0.5304 0.068 Uiso 1 1 calc GR . . . .
 C8 C 0.2877(3) 0.3880(2) 0.2593(2) 0.0303(6) Uani 1 1 d . . . . .
 H8A H 0.3157 0.3202 0.2780 0.036 Uiso 1 1 calc R . . . .
 H8B H 0.2710 0.3890 0.1917 0.036 Uiso 1 1 calc R . . . .
 O5 O 0.2163(6) 0.6710(6) 0.1886(3) 0.106(2) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 O1 1.967(2) . ?
 Cu1 N1 2.111(2) . ?
 Cu1 O3 2.367(2) . ?
 Cu1 N2 1.936(2) . ?
 Cu1 N3 2.093(2) . ?
 Cl1 O3 1.431(3) . ?
 Cl1 O4 1.396(3) . ?
 Cl1 O6 1.399(3) . ?
 Cl1 O5 1.474(5) . ?
 O1 N4 1.289(3) . ?
 N1 C2 1.342(3) . ?
 N1 C6 1.359(4) . ?
 O2 N4 1.234(4) . ?
 O7 C11 1.431(5) . ?
 O7 C12 1.418(5) . ?
 N2 C7 1.269(4) . ?
 N2 C8 1.449(3) . ?
 N3 C9 1.501(4) . ?
 N3 C10 1.498(4) . ?
 N3 C13 1.489(4) . ?
 C3 C2 1.413(4) . ?
 C3 C4 1.381(5) . ?
 C2 C1 1.488(5) . ?
 C6 C5 1.382(4) . ?
 C6 C7 1.464(4) . ?
 C5 C4 1.393(5) . ?
 C9 C8 1.518(4) . ?
 C10 C11 1.520(5) . ?
 C13 C12 1.524(5) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Cu1 N1 104.02(9) . . ?
 O1 Cu1 O3 92.27(10) . . ?
 O1 Cu1 N3 92.69(9) . . ?
 N1 Cu1 O3 90.63(9) . . ?
 N2 Cu1 O1 169.58(10) . . ?
 N2 Cu1 N1 80.21(9) . . ?
 N2 Cu1 O3 97.25(10) . . ?
 N2 Cu1 N3 82.99(10) . . ?
 N3 Cu1 N1 163.17(9) . . ?
 N3 Cu1 O3 90.68(9) . . ?
 O3 Cl1 O5 102.5(3) . . ?
 O4 Cl1 O3 114.4(2) . . ?
 O4 Cl1 O6 115.4(3) . . ?
 O4 Cl1 O5 107.0(3) . . ?
 O6 Cl1 O3 111.1(2) . . ?
 O6 Cl1 O5 105.1(4) . . ?
 N4 O1 Cu1 108.95(18) . . ?
 C2 N1 Cu1 131.8(2) . . ?
 C2 N1 C6 118.3(2) . . ?
 C6 N1 Cu1 109.79(17) . . ?
 C12 O7 C11 110.0(3) . . ?
 Cl1 O3 Cu1 132.83(15) . . ?
 C7 N2 Cu1 118.23(19) . . ?
 C7 N2 C8 124.7(3) . . ?
 C8 N2 Cu1 117.11(19) . . ?
 C9 N3 Cu1 103.91(17) . . ?
 C10 N3 Cu1 110.34(17) . . ?
 C10 N3 C9 113.1(2) . . ?
 C13 N3 Cu1 111.78(18) . . ?
 C13 N3 C9 110.5(2) . . ?
 C13 N3 C10 107.3(2) . . ?
 O2 N4 O1 114.2(2) . . ?
 C4 C3 C2 120.7(3) . . ?
 N1 C2 C3 120.3(3) . . ?
 N1 C2 C1 119.2(3) . . ?
 C3 C2 C1 120.4(3) . . ?
 N1 C6 C5 124.0(3) . . ?
 N1 C6 C7 114.9(2) . . ?
 C5 C6 C7 121.1(3) . . ?
 C6 C5 C4 118.0(3) . . ?
 C3 C4 C5 118.5(3) . . ?
 N3 C9 C8 109.8(2) . . ?
 N3 C10 C11 112.8(3) . . ?
 O7 C11 C10 111.4(3) . . ?
 N3 C13 C12 112.5(3) . . ?
 O7 C12 C13 110.0(3) . . ?
 N2 C7 C6 116.8(2) . . ?
 N2 C8 C9 106.4(2) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.533
_oxdiff_exptl_absorpt_empirical_full_min  0.684
data_jj-ch-no2-2e
_audit_creation_date               2024-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C49 H49 Cu N3 P2, Cl O4.25'
_chemical_formula_sum              'C49 H49 Cl Cu N3 O4.25 P2'
_chemical_formula_weight           908.84
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     10.8967(2)
_cell_length_b                     14.0486(3)
_cell_length_c                     15.8633(3)
_cell_angle_alpha                  87.821(2)
_cell_angle_beta                   89.367(2)
_cell_angle_gamma                  71.235(2)
_cell_volume                       2297.66(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      10161
_cell_measurement_temperature      150
_cell_measurement_theta_max        28.9640
_cell_measurement_theta_min        2.8480
_shelx_estimated_absorpt_T_max     0.737
_shelx_estimated_absorpt_T_min     0.563
_exptl_absorpt_coefficient_mu      0.650
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.82540
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic dark brown'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.314
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               948
_exptl_crystal_preparation         ?
_exptl_crystal_recrystallization_method  ?
_exptl_crystal_size_max            1
_exptl_crystal_size_mid            0.8
_exptl_crystal_size_min            0.5
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0269
_diffrn_reflns_av_unetI/netI       0.0379
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.890
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              38674
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.890
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.790
_diffrn_reflns_theta_min           2.467
_diffrn_ambient_temperature        150
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.890
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   18.00    --   29.89  54.00-150.00  624
  2  ω    -69.00 118.20   0.30   18.00    --   29.89  54.00  60.00  624
  3  ω    -69.00 118.20   0.30   18.00    --   29.89  54.00  60.00  624
  4  ω    -67.00  30.20   0.30   18.00    --   29.89  54.00 -30.00  324
;
_diffrn_measurement_device         'two-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Mini (ROW)'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0340637000
_diffrn_orient_matrix_UB_12        0.0346033000
_diffrn_orient_matrix_UB_13        0.0058810000
_diffrn_orient_matrix_UB_21        -0.0327173000
_diffrn_orient_matrix_UB_22        0.0295856000
_diffrn_orient_matrix_UB_23        -0.0352023000
_diffrn_orient_matrix_UB_31        -0.0499544000
_diffrn_orient_matrix_UB_32        0.0278290000
_diffrn_orient_matrix_UB_33        0.0269887000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  10027
_reflns_number_total               15179
_reflns_odcompleteness_completeness  99.88
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       25.30
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.336
_refine_diff_density_min           -1.025
_refine_diff_density_rms           0.101
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.087
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       550
_refine_ls_number_reflns           15179
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1001
_refine_ls_R_factor_gt             0.0651
_refine_ls_restrained_S_all        1.087
_refine_ls_shift/su_max            0.005
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1493P)²+0.9594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1861
_refine_ls_wR_factor_ref           0.2737
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O1(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C010(H01A,H01B), C01J(H01I,H01J), C01K(H01K,H01L), C01L(H01M,
 H01N), C01M(H01O,H01P), C01O(H01Q,H01R)
3.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01C),
 C01B(H01D), C01C(H01E), C01D(H01F), C01E(H01G), C01F(H01H)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.41037(3) 0.72006(2) 0.26714(2) 0.04442(13) Uani 1 1 d . . . . .
 P2 P 0.34245(7) 0.75908(5) 0.40031(4) 0.04098(17) Uani 1 1 d . . . . .
 P1 P 0.32899(8) 0.79842(6) 0.14257(4) 0.04545(18) Uani 1 1 d . . . . .
 Cl1 Cl 1.04996(11) 0.41425(9) 0.22306(7) 0.0730(3) Uani 1 1 d . . . . .
 N1 N 0.4558(3) 0.56642(19) 0.24061(17) 0.0507(6) Uani 1 1 d . . . . .
 N2 N 0.6112(3) 0.6752(2) 0.26959(16) 0.0510(6) Uani 1 1 d . . . . .
 C007 C 0.2927(3) 0.8933(2) 0.41907(18) 0.0444(6) Uani 1 1 d . . . . .
 C008 C 0.4725(3) 0.7034(2) 0.47799(18) 0.0445(6) Uani 1 1 d . . . . .
 C009 C 0.2095(3) 0.7191(2) 0.4424(2) 0.0462(6) Uani 1 1 d . . . . .
 C00A C 0.4569(3) 0.7817(2) 0.06329(18) 0.0497(6) Uani 1 1 d . . . . .
 C00B C 0.2379(3) 0.9329(2) 0.13504(18) 0.0468(6) Uani 1 1 d . . . . .
 C00C C 0.5522(3) 0.6065(2) 0.4636(2) 0.0534(7) Uani 1 1 d . . . . .
 H00C H 0.5366 0.5721 0.4166 0.064 Uiso 1 1 calc R . . . .
 C00D C 0.5857(3) 0.5189(2) 0.2390(2) 0.0550(7) Uani 1 1 d . . . . .
 N3 N 0.7433(4) 0.8909(3) 0.2425(2) 0.0724(9) Uani 1 1 d . . . . .
 C00F C 0.2175(3) 0.7411(2) 0.09738(19) 0.0506(6) Uani 1 1 d . . . . .
 C00G C 0.3847(3) 0.9423(2) 0.4178(2) 0.0544(7) Uani 1 1 d . . . . .
 H00G H 0.4738 0.9044 0.4129 0.065 Uiso 1 1 calc R . . . .
 C00H C 0.4945(4) 0.7519(3) 0.5484(2) 0.0567(7) Uani 1 1 d . . . . .
 H00H H 0.4392 0.8178 0.5596 0.068 Uiso 1 1 calc R . . . .
 C00I C 0.3792(4) 0.5141(3) 0.2205(2) 0.0588(8) Uani 1 1 d . . . . .
 H00I H 0.2881 0.5462 0.2224 0.071 Uiso 1 1 calc R . . . .
 C00J C 0.1833(4) 0.7182(3) 0.5288(2) 0.0580(8) Uani 1 1 d . . . . .
 H00J H 0.2326 0.7426 0.5664 0.070 Uiso 1 1 calc R . . . .
 C00K C 0.1620(4) 0.9513(2) 0.4257(2) 0.0588(8) Uani 1 1 d . . . . .
 H00K H 0.0970 0.9197 0.4264 0.071 Uiso 1 1 calc R . . . .
 C00L C 0.5448(4) 0.6852(3) 0.0546(2) 0.0598(8) Uani 1 1 d . . . . .
 H00L H 0.5322 0.6301 0.0859 0.072 Uiso 1 1 calc R . . . .
 C00M C 0.1356(3) 0.6839(3) 0.3885(3) 0.0599(8) Uani 1 1 d . . . . .
 H00M H 0.1509 0.6842 0.3294 0.072 Uiso 1 1 calc R . . . .
 C00N C 0.4792(4) 0.8602(3) 0.0170(2) 0.0630(8) Uani 1 1 d . . . . .
 H00N H 0.4213 0.9267 0.0220 0.076 Uiso 1 1 calc R . . . .
 C00O C 0.2422(4) 0.9928(2) 0.2010(2) 0.0597(8) Uani 1 1 d . . . . .
 H00O H 0.2932 0.9646 0.2495 0.072 Uiso 1 1 calc R . . . .
 C00P C 0.5964(5) 0.7045(3) 0.6016(3) 0.0695(10) Uani 1 1 d . . . . .
 H00P H 0.6110 0.7380 0.6495 0.083 Uiso 1 1 calc R . . . .
 C00Q C 0.6657(3) 0.5812(3) 0.2568(2) 0.0608(8) Uani 1 1 d . . . . .
 H00Q H 0.7574 0.5526 0.2590 0.073 Uiso 1 1 calc R . . . .
 C00R C 0.6556(4) 0.5594(3) 0.5181(3) 0.0669(9) Uani 1 1 d . . . . .
 H00R H 0.7105 0.4931 0.5078 0.080 Uiso 1 1 calc R . . . .
 C00S C 0.1636(4) 0.9766(3) 0.0646(2) 0.0623(8) Uani 1 1 d . . . . .
 H00S H 0.1599 0.9361 0.0187 0.075 Uiso 1 1 calc R . . . .
 C00T C 0.1018(4) 0.7507(3) 0.1416(3) 0.0684(9) Uani 1 1 d . . . . .
 H00T H 0.0836 0.7880 0.1916 0.082 Uiso 1 1 calc R . . . .
 C00U C 0.6778(4) 0.6085(3) 0.5863(3) 0.0687(10) Uani 1 1 d . . . . .
 H00U H 0.7489 0.5769 0.6229 0.082 Uiso 1 1 calc R . . . .
 C00V C 0.4257(5) 0.4142(3) 0.1968(3) 0.0734(11) Uani 1 1 d . . . . .
 H00V H 0.3674 0.3800 0.1816 0.088 Uiso 1 1 calc R . . . .
 C00W C 0.6505(4) 0.6688(3) 0.0007(3) 0.0712(10) Uani 1 1 d . . . . .
 H00W H 0.7098 0.6029 -0.0044 0.085 Uiso 1 1 calc R . . . .
 C00X C 0.6588(4) 0.8295(3) 0.2323(2) 0.0642(9) Uani 1 1 d . . . . .
 H00A H 0.6610 0.8105 0.1727 0.077 Uiso 1 1 calc R . . . .
 H00B H 0.5685 0.8700 0.2457 0.077 Uiso 1 1 calc R . . . .
 C00Y C 0.3484(4) 1.0459(3) 0.4237(3) 0.0699(10) Uani 1 1 d . . . . .
 H00Y H 0.4127 1.0783 0.4231 0.084 Uiso 1 1 calc R . . . .
 C00Z C 0.1273(4) 1.0546(3) 0.4312(3) 0.0711(10) Uani 1 1 d . . . . .
 H00Z H 0.0384 1.0933 0.4357 0.085 Uiso 1 1 calc R . . . .
 C010 C 0.6988(4) 0.7334(3) 0.2893(3) 0.0620(8) Uani 1 1 d . . . . .
 H01A H 0.7900 0.6931 0.2783 0.074 Uiso 1 1 calc R . . . .
 H01B H 0.6906 0.7509 0.3494 0.074 Uiso 1 1 calc R . . . .
 C011 C 0.2380(4) 0.6890(3) 0.0237(2) 0.0663(9) Uani 1 1 d . . . . .
 H011 H 0.3132 0.6841 -0.0089 0.080 Uiso 1 1 calc R . . . .
 C012 C 0.0875(4) 0.6828(3) 0.5605(3) 0.0744(11) Uani 1 1 d . . . . .
 H012 H 0.0709 0.6827 0.6194 0.089 Uiso 1 1 calc R . . . .
 C013 C 0.0166(4) 0.6477(3) 0.5065(4) 0.0779(12) Uani 1 1 d . . . . .
 H013 H -0.0489 0.6227 0.5286 0.093 Uiso 1 1 calc R . . . .
 C014 C 0.6693(5) 0.7477(4) -0.0451(3) 0.0786(12) Uani 1 1 d . . . . .
 H014 H 0.7408 0.7362 -0.0827 0.094 Uiso 1 1 calc R . . . .
 C015 C 0.0992(4) 1.1373(3) 0.1270(3) 0.0717(10) Uani 1 1 d . . . . .
 H015 H 0.0523 1.2072 0.1243 0.086 Uiso 1 1 calc R . . . .
 C016 C 0.2197(5) 1.1018(3) 0.4303(3) 0.0739(11) Uani 1 1 d . . . . .
 H016 H 0.1948 1.1728 0.4342 0.089 Uiso 1 1 calc R . . . .
 C017 C 0.0378(4) 0.6478(3) 0.4215(4) 0.0802(12) Uani 1 1 d . . . . .
 H017 H -0.0131 0.6237 0.3849 0.096 Uiso 1 1 calc R . . . .
 C018 C 0.0947(4) 1.0784(3) 0.0607(3) 0.0728(11) Uani 1 1 d . . . . .
 H018 H 0.0443 1.1075 0.0121 0.087 Uiso 1 1 calc R . . . .
 C019 C 0.1707(5) 1.0955(3) 0.1962(3) 0.0751(12) Uani 1 1 d . . . . .
 H019 H 0.1724 1.1364 0.2422 0.090 Uiso 1 1 calc R . . . .
 C01A C 0.6379(4) 0.4190(3) 0.2170(3) 0.0777(12) Uani 1 1 d . . . . .
 H01C H 0.7291 0.3869 0.2167 0.093 Uiso 1 1 calc R . . . .
 C01B C 0.5852(5) 0.8429(4) -0.0367(3) 0.0810(13) Uani 1 1 d . . . . .
 H01D H 0.5993 0.8976 -0.0678 0.097 Uiso 1 1 calc R . . . .
 C01C C 0.5552(5) 0.3669(3) 0.1957(3) 0.0845(14) Uani 1 1 d . . . . .
 H01E H 0.5890 0.2987 0.1804 0.101 Uiso 1 1 calc R . . . .
 C01D C 0.1503(5) 0.6438(4) -0.0033(3) 0.0818(12) Uani 1 1 d . . . . .
 H01F H 0.1676 0.6068 -0.0534 0.098 Uiso 1 1 calc R . . . .
 C01E C 0.0405(5) 0.6514(4) 0.0406(4) 0.0866(14) Uani 1 1 d . . . . .
 H01G H -0.0183 0.6194 0.0217 0.104 Uiso 1 1 calc R . . . .
 C01F C 0.0142(5) 0.7064(4) 0.1131(4) 0.0884(14) Uani 1 1 d . . . . .
 H01H H -0.0638 0.7136 0.1433 0.106 Uiso 1 1 calc R . . . .
 O01G O 1.1513(6) 0.3320(4) 0.2632(5) 0.156(2) Uani 1 1 d . . . . .
 O01H O 1.0195(6) 0.4942(4) 0.2755(4) 0.170(3) Uani 1 1 d . . . . .
 O01I O 0.9501(6) 0.3736(6) 0.2186(5) 0.171(3) Uani 1 1 d . . . . .
 C01J C 0.7983(8) 1.0784(5) 0.2647(4) 0.1071(19) Uani 1 1 d . . . . .
 H01I H 0.7110 1.1278 0.2721 0.129 Uiso 1 1 calc R . . . .
 H01J H 0.8630 1.1139 0.2688 0.129 Uiso 1 1 calc R . . . .
 C01K C 0.7331(6) 0.9342(5) 0.3242(3) 0.0894(14) Uani 1 1 d . . . . .
 H01K H 0.7550 0.8797 0.3684 0.107 Uiso 1 1 calc R . . . .
 H01L H 0.6426 0.9773 0.3334 0.107 Uiso 1 1 calc R . . . .
 C01L C 0.8230(7) 0.9967(5) 0.3319(4) 0.1032(18) Uani 1 1 d . . . . .
 H01M H 0.8111 1.0270 0.3880 0.124 Uiso 1 1 calc R . . . .
 H01N H 0.9140 0.9522 0.3280 0.124 Uiso 1 1 calc R . . . .
 C01M C 0.7135(8) 0.9710(5) 0.1762(3) 0.105(2) Uani 1 1 d . . . . .
 H01O H 0.6235 1.0162 0.1831 0.126 Uiso 1 1 calc R . . . .
 H01P H 0.7203 0.9409 0.1202 0.126 Uiso 1 1 calc R . . . .
 O01N O 1.1039(8) 0.4269(5) 0.1459(4) 0.192(3) Uani 1 1 d . . . . .
 C01O C 0.8076(8) 1.0323(6) 0.1805(4) 0.117(2) Uani 1 1 d . . . . .
 H01Q H 0.8974 0.9879 0.1711 0.141 Uiso 1 1 calc R . . . .
 H01R H 0.7859 1.0860 0.1355 0.141 Uiso 1 1 calc R . . . .
 O1 O 0.949(3) 0.472(3) 0.1593(14) 0.180(13) Uani 0.25 1 d . . P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 P2 2.2592(7) . ?
 Cu1 P1 2.2691(8) . ?
 Cu1 N1 2.111(3) . ?
 Cu1 N2 2.074(3) . ?
 P2 C007 1.822(3) . ?
 P2 C008 1.842(3) . ?
 P2 C009 1.826(3) . ?
 P1 C00A 1.831(3) . ?
 P1 C00B 1.830(3) . ?
 P1 C00F 1.825(3) . ?
 Cl1 O01G 1.449(5) . ?
 Cl1 O01H 1.374(4) . ?
 Cl1 O01I 1.385(6) . ?
 Cl1 O01N 1.382(6) . ?
 Cl1 O1 1.51(3) . ?
 N1 C00D 1.357(4) . ?
 N1 C00I 1.326(5) . ?
 N2 C00Q 1.285(4) . ?
 N2 C010 1.485(5) . ?
 C007 C00G 1.386(5) . ?
 C007 C00K 1.400(5) . ?
 C008 C00C 1.385(4) . ?
 C008 C00H 1.392(4) . ?
 C009 C00J 1.397(5) . ?
 C009 C00M 1.388(5) . ?
 C00A C00L 1.397(5) . ?
 C00A C00N 1.386(5) . ?
 C00B C00O 1.377(5) . ?
 C00B C00S 1.389(5) . ?
 C00C C00R 1.397(5) . ?
 C00D C00Q 1.456(5) . ?
 C00D C01A 1.391(5) . ?
 N3 C00X 1.464(5) . ?
 N3 C01K 1.441(6) . ?
 N3 C01M 1.470(6) . ?
 C00F C00T 1.406(5) . ?
 C00F C011 1.380(5) . ?
 C00G C00Y 1.386(5) . ?
 C00H C00P 1.376(5) . ?
 C00I C00V 1.395(5) . ?
 C00J C012 1.376(5) . ?
 C00K C00Z 1.382(5) . ?
 C00L C00W 1.391(5) . ?
 C00M C017 1.408(6) . ?
 C00N C01B 1.390(6) . ?
 C00O C019 1.402(5) . ?
 C00P C00U 1.384(6) . ?
 C00R C00U 1.370(6) . ?
 C00S C018 1.385(5) . ?
 C00T C01F 1.384(7) . ?
 C00V C01C 1.353(7) . ?
 C00W C014 1.371(6) . ?
 C00X C010 1.539(5) . ?
 C00Y C016 1.375(6) . ?
 C00Z C016 1.371(6) . ?
 C011 C01D 1.386(6) . ?
 C012 C013 1.365(7) . ?
 C013 C017 1.366(7) . ?
 C014 C01B 1.367(7) . ?
 C015 C018 1.374(7) . ?
 C015 C019 1.353(6) . ?
 C01A C01C 1.382(7) . ?
 C01D C01E 1.354(8) . ?
 C01E C01F 1.386(8) . ?
 O01I O1 1.64(3) . ?
 C01J C01L 1.497(9) . ?
 C01J C01O 1.496(9) . ?
 C01K C01L 1.520(7) . ?
 C01M C01O 1.540(8) . ?
 O01N O1 1.62(3) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Cu1 P1 129.94(3) . . ?
 N1 Cu1 P2 114.85(8) . . ?
 N1 Cu1 P1 102.72(8) . . ?
 N2 Cu1 P2 106.70(8) . . ?
 N2 Cu1 P1 111.90(8) . . ?
 N2 Cu1 N1 79.42(11) . . ?
 C007 P2 Cu1 113.81(9) . . ?
 C007 P2 C008 103.85(13) . . ?
 C007 P2 C009 104.35(13) . . ?
 C008 P2 Cu1 111.83(9) . . ?
 C009 P2 Cu1 118.71(10) . . ?
 C009 P2 C008 102.69(14) . . ?
 C00A P1 Cu1 111.15(10) . . ?
 C00B P1 Cu1 121.69(10) . . ?
 C00B P1 C00A 104.37(14) . . ?
 C00F P1 Cu1 110.81(10) . . ?
 C00F P1 C00A 104.23(14) . . ?
 C00F P1 C00B 102.97(15) . . ?
 O01G Cl1 O1 160.2(12) . . ?
 O01H Cl1 O01G 108.0(4) . . ?
 O01H Cl1 O01I 111.6(4) . . ?
 O01H Cl1 O01N 116.8(5) . . ?
 O01H Cl1 O1 91.8(12) . . ?
 O01I Cl1 O01G 101.6(5) . . ?
 O01I Cl1 O1 69.0(9) . . ?
 O01N Cl1 O01G 102.8(5) . . ?
 O01N Cl1 O01I 114.2(5) . . ?
 O01N Cl1 O1 67.7(9) . . ?
 C00D N1 Cu1 111.9(2) . . ?
 C00I N1 Cu1 130.3(2) . . ?
 C00I N1 C00D 117.6(3) . . ?
 C00Q N2 Cu1 113.7(2) . . ?
 C00Q N2 C010 116.3(3) . . ?
 C010 N2 Cu1 129.8(2) . . ?
 C00G C007 P2 119.6(2) . . ?
 C00G C007 C00K 118.2(3) . . ?
 C00K C007 P2 121.9(2) . . ?
 C00C C008 P2 116.2(2) . . ?
 C00C C008 C00H 119.3(3) . . ?
 C00H C008 P2 124.5(2) . . ?
 C00J C009 P2 121.6(3) . . ?
 C00M C009 P2 119.9(3) . . ?
 C00M C009 C00J 118.4(3) . . ?
 C00L C00A P1 117.9(2) . . ?
 C00N C00A P1 124.0(3) . . ?
 C00N C00A C00L 117.8(3) . . ?
 C00O C00B P1 119.4(2) . . ?
 C00O C00B C00S 118.8(3) . . ?
 C00S C00B P1 121.8(3) . . ?
 C008 C00C C00R 120.1(3) . . ?
 N1 C00D C00Q 115.5(3) . . ?
 N1 C00D C01A 121.7(4) . . ?
 C01A C00D C00Q 122.7(3) . . ?
 C00X N3 C01M 109.2(4) . . ?
 C01K N3 C00X 113.5(4) . . ?
 C01K N3 C01M 109.8(4) . . ?
 C00T C00F P1 117.1(3) . . ?
 C011 C00F P1 125.3(3) . . ?
 C011 C00F C00T 117.6(3) . . ?
 C007 C00G C00Y 121.0(3) . . ?
 C00P C00H C008 119.9(3) . . ?
 N1 C00I C00V 123.3(4) . . ?
 C012 C00J C009 121.3(4) . . ?
 C00Z C00K C007 120.2(4) . . ?
 C00W C00L C00A 120.8(4) . . ?
 C009 C00M C017 119.8(4) . . ?
 C00A C00N C01B 120.9(4) . . ?
 C00B C00O C019 119.7(3) . . ?
 C00H C00P C00U 120.8(4) . . ?
 N2 C00Q C00D 119.4(3) . . ?
 C00U C00R C00C 120.1(3) . . ?
 C018 C00S C00B 120.7(4) . . ?
 C01F C00T C00F 120.7(4) . . ?
 C00R C00U C00P 119.7(3) . . ?
 C01C C00V C00I 118.9(4) . . ?
 C014 C00W C00L 120.2(4) . . ?
 N3 C00X C010 112.6(3) . . ?
 C016 C00Y C00G 120.1(4) . . ?
 C016 C00Z C00K 120.8(4) . . ?
 N2 C010 C00X 107.3(3) . . ?
 C00F C011 C01D 121.0(4) . . ?
 C013 C012 C00J 119.4(4) . . ?
 C012 C013 C017 121.4(4) . . ?
 C01B C014 C00W 119.9(4) . . ?
 C019 C015 C018 119.9(4) . . ?
 C00Z C016 C00Y 119.7(3) . . ?
 C013 C017 C00M 119.6(4) . . ?
 C015 C018 C00S 119.9(4) . . ?
 C015 C019 C00O 120.9(4) . . ?
 C01C C01A C00D 119.1(4) . . ?
 C014 C01B C00N 120.4(4) . . ?
 C00V C01C C01A 119.3(4) . . ?
 C01E C01D C011 121.0(5) . . ?
 C01D C01E C01F 119.6(4) . . ?
 C00T C01F C01E 120.0(5) . . ?
 Cl1 O01I O1 59.1(8) . . ?
 C01O C01J C01L 108.7(5) . . ?
 N3 C01K C01L 111.5(4) . . ?
 C01J C01L C01K 112.1(5) . . ?
 N3 C01M C01O 110.8(5) . . ?
 Cl1 O01N O1 59.9(9) . . ?
 C01J C01O C01M 110.1(5) . . ?
 Cl1 O1 O01I 51.9(11) . . ?
 Cl1 O1 O01N 52.3(10) . . ?
 O01N O1 O01I 90.9(19) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.169
_oxdiff_exptl_absorpt_empirical_full_min  0.900
data_jj-lopph327-05-23
_audit_creation_date               2024-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C48 H46 Cu N3 O P2, Cl O4'
_chemical_formula_sum              'C48 H46 Cl Cu N3 O5 P2'
_chemical_formula_weight           905.81
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     14.4370(6)
_cell_length_b                     17.0305(7)
_cell_length_c                     18.1824(10)
_cell_angle_alpha                  90
_cell_angle_beta                   99.630(4)
_cell_angle_gamma                  90
_cell_volume                       4407.5(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      18077
_cell_measurement_temperature      150(10)
_cell_measurement_theta_max        32.8660
_cell_measurement_theta_min        2.8800
_shelx_estimated_absorpt_T_max     0.728
_shelx_estimated_absorpt_T_min     0.550
_exptl_absorpt_coefficient_mu      0.679
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.30449
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic dark brown'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.365
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1884
_exptl_crystal_size_max            1
_exptl_crystal_size_mid            0.8
_exptl_crystal_size_min            0.5
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0371
_diffrn_reflns_av_unetI/netI       0.0348
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.938
_diffrn_reflns_limit_h_max         21
_diffrn_reflns_limit_h_min         -20
_diffrn_reflns_limit_k_max         25
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              50994
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.938
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.879
_diffrn_reflns_theta_min           2.568
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.938
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   30.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30   30.00    --   29.89  54.00 -30.00  624
  3  ω    -69.00  14.10   0.30   30.00    --   29.89  54.00  90.00  277
;
_diffrn_measurement_device         'two-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Mini (ROW)'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0493820000
_diffrn_orient_matrix_UB_12        -0.0013318000
_diffrn_orient_matrix_UB_13        0.0116319000
_diffrn_orient_matrix_UB_21        0.0065980000
_diffrn_orient_matrix_UB_22        0.0144275000
_diffrn_orient_matrix_UB_23        -0.0353802000
_diffrn_orient_matrix_UB_31        -0.0007577000
_diffrn_orient_matrix_UB_32        0.0390180000
_diffrn_orient_matrix_UB_33        0.0134607000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  12301
_reflns_number_total               15418
_reflns_odcompleteness_completeness  99.83
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       25.30
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           2.003
_refine_diff_density_min           -1.758
_refine_diff_density_rms           0.091
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       541
_refine_ls_number_reflns           15418
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0717
_refine_ls_R_factor_gt             0.0560
_refine_ls_restrained_S_all        1.041
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0880P)²+3.5951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1518
_refine_ls_wR_factor_ref           0.1699
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00K(H00C,H00D), C013(H01A,H01B), C01B(H01D,H01E), C01J(H01L,
 H01M)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C014(H014), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01C), C01C(H01F), C01D(H01G), C01E(H01H), C01F(H01I),
 C01G(H01J), C01I(H01K), C01K(H01N), C01M(H01O), C01N(H01P), C01O(H01Q)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.56572(2) 0.72317(2) 0.78781(2) 0.02286(7) Uani 1 1 d . . . . .
 P1 P 0.55835(3) 0.63352(3) 0.87879(3) 0.02432(10) Uani 1 1 d . . . . .
 P2 P 0.54604(3) 0.85344(3) 0.79887(3) 0.02477(10) Uani 1 1 d . . . . .
 Cl00 Cl 0.52648(4) 0.71116(5) 0.43625(3) 0.04640(16) Uani 1 1 d . . . . .
 N2 N 0.49552(10) 0.66864(10) 0.69094(10) 0.0268(3) Uani 1 1 d . . . . .
 N1 N 0.67876(10) 0.69893(10) 0.73249(10) 0.0259(3) Uani 1 1 d . . . . .
 N3 N 0.23809(10) 0.67790(10) 0.69292(10) 0.0283(3) Uani 1 1 d . . . . .
 O008 O 0.03807(11) 0.68716(15) 0.66336(12) 0.0551(5) Uani 1 1 d . . . . .
 C009 C 0.46084(13) 0.64182(11) 0.93073(12) 0.0280(4) Uani 1 1 d . . . . .
 C00A C 0.42796(13) 0.88111(11) 0.81290(12) 0.0276(4) Uani 1 1 d . . . . .
 C00B C 0.65048(13) 0.66580(12) 0.66463(12) 0.0283(4) Uani 1 1 d . . . . .
 C00C C 0.66181(13) 0.62421(11) 0.95092(11) 0.0271(3) Uani 1 1 d . . . . .
 O00D O 0.43999(16) 0.72494(17) 0.38725(14) 0.0719(8) Uani 1 1 d . . . . .
 C00E C 0.62234(13) 0.90248(11) 0.87602(11) 0.0265(3) Uani 1 1 d . . . . .
 C00F C 0.39051(15) 0.84229(12) 0.86898(13) 0.0322(4) Uani 1 1 d . . . . .
 H00F H 0.4272 0.8044 0.8992 0.039 Uiso 1 1 calc R . . . .
 C00G C 0.36805(14) 0.63638(12) 0.89286(13) 0.0328(4) Uani 1 1 d . . . . .
 H00G H 0.3565 0.6236 0.8413 0.039 Uiso 1 1 calc R . . . .
 C00H C 0.33350(13) 0.70765(11) 0.69567(13) 0.0285(4) Uani 1 1 d . . . . .
 H00A H 0.3585 0.7259 0.7468 0.034 Uiso 1 1 calc R . . . .
 H00B H 0.3325 0.7530 0.6614 0.034 Uiso 1 1 calc R . . . .
 C00I C 0.54987(13) 0.64739(13) 0.64619(12) 0.0303(4) Uani 1 1 d . . . . .
 H00I H 0.5257 0.6200 0.6016 0.036 Uiso 1 1 calc R . . . .
 C00J C 0.56848(15) 0.87463(14) 0.65134(12) 0.0339(4) Uani 1 1 d . . . . .
 H00J H 0.5606 0.8193 0.6477 0.041 Uiso 1 1 calc R . . . .
 C00K C 0.39702(13) 0.64419(12) 0.67338(13) 0.0312(4) Uani 1 1 d . . . . .
 H00C H 0.3880 0.5950 0.7004 0.037 Uiso 1 1 calc R . . . .
 H00D H 0.3802 0.6338 0.6192 0.037 Uiso 1 1 calc R . . . .
 C00L C 0.56686(14) 0.91217(12) 0.71898(12) 0.0301(4) Uani 1 1 d . . . . .
 C00M C 0.71900(15) 0.88867(13) 0.88394(13) 0.0334(4) Uani 1 1 d . . . . .
 H00M H 0.7420 0.8529 0.8512 0.040 Uiso 1 1 calc R . . . .
 C00N C 0.29989(16) 0.85890(14) 0.88074(15) 0.0385(5) Uani 1 1 d . . . . .
 H00N H 0.2750 0.8325 0.9191 0.046 Uiso 1 1 calc R . . . .
 C00O C 0.77039(13) 0.71466(12) 0.75215(13) 0.0314(4) Uani 1 1 d . . . . .
 H00O H 0.7917 0.7377 0.7996 0.038 Uiso 1 1 calc R . . . .
 C00P C 0.73129(15) 0.68131(13) 0.95651(13) 0.0338(4) Uani 1 1 d . . . . .
 H00P H 0.7241 0.7248 0.9233 0.041 Uiso 1 1 calc R . . . .
 C00Q C 0.71110(15) 0.64786(14) 0.61558(14) 0.0365(5) Uani 1 1 d . . . . .
 H00Q H 0.6885 0.6245 0.5685 0.044 Uiso 1 1 calc R . . . .
 C00R C 0.67387(15) 0.56033(13) 0.99973(13) 0.0355(4) Uani 1 1 d . . . . .
 H00R H 0.6278 0.5200 0.9955 0.043 Uiso 1 1 calc R . . . .
 C00S C 0.59018(16) 0.95481(12) 0.92496(13) 0.0334(4) Uani 1 1 d . . . . .
 H00S H 0.5248 0.9651 0.9207 0.040 Uiso 1 1 calc R . . . .
 C00T C 0.54970(17) 0.53594(11) 0.83681(12) 0.0327(4) Uani 1 1 d . . . . .
 C00U C 0.37263(17) 0.93627(14) 0.76899(14) 0.0386(5) Uani 1 1 d . . . . .
 H00U H 0.3967 0.9630 0.7304 0.046 Uiso 1 1 calc R . . . .
 C00V C 0.83535(14) 0.69873(14) 0.70616(15) 0.0387(5) Uani 1 1 d . . . . .
 H00V H 0.8998 0.7110 0.7220 0.046 Uiso 1 1 calc R . . . .
 C00W C 0.65378(18) 0.99215(14) 0.98033(14) 0.0391(5) Uani 1 1 d . . . . .
 H00W H 0.6312 1.0275 1.0137 0.047 Uiso 1 1 calc R . . . .
 C00X C 0.29342(16) 0.64948(15) 0.92985(16) 0.0416(5) Uani 1 1 d . . . . .
 H00X H 0.2309 0.6451 0.9038 0.050 Uiso 1 1 calc R . . . .
 C00Y C 0.81188(16) 0.67496(16) 1.01085(14) 0.0407(5) Uani 1 1 d . . . . .
 H00Y H 0.8596 0.7138 1.0140 0.049 Uiso 1 1 calc R . . . .
 C00Z C 0.80584(16) 0.66486(15) 0.63700(16) 0.0410(5) Uani 1 1 d . . . . .
 H00Z H 0.8496 0.6535 0.6048 0.049 Uiso 1 1 calc R . . . .
 C010 C 0.78214(16) 0.92639(14) 0.93886(14) 0.0381(5) Uani 1 1 d . . . . .
 H010 H 0.8476 0.9166 0.9432 0.046 Uiso 1 1 calc R . . . .
 C011 C 0.47596(17) 0.66226(17) 1.00586(14) 0.0421(5) Uani 1 1 d . . . . .
 H011 H 0.5383 0.6670 1.0322 0.051 Uiso 1 1 calc R . . . .
 C012 C 0.74933(18) 0.97820(14) 0.98713(13) 0.0394(5) Uani 1 1 d . . . . .
 H012 H 0.7921 1.0041 1.0248 0.047 Uiso 1 1 calc R . . . .
 C013 C 0.18516(15) 0.67728(17) 0.61664(14) 0.0406(5) Uani 1 1 d . . . . .
 H01A H 0.2190 0.6455 0.5841 0.049 Uiso 1 1 calc R . . . .
 H01B H 0.1793 0.7315 0.5967 0.049 Uiso 1 1 calc R . . . .
 C014 C 0.24585(16) 0.91373(16) 0.83677(15) 0.0433(6) Uani 1 1 d . . . . .
 H014 H 0.1838 0.9247 0.8448 0.052 Uiso 1 1 calc R . . . .
 O015 O 0.5258(2) 0.7434(2) 0.50703(14) 0.0873(10) Uani 1 1 d . . . . .
 C016 C 0.82225(16) 0.61285(16) 1.05968(14) 0.0396(5) Uani 1 1 d . . . . .
 H016 H 0.8767 0.6091 1.0969 0.048 Uiso 1 1 calc R . . . .
 C017 C 0.75323(17) 0.55568(15) 1.05454(14) 0.0404(5) Uani 1 1 d . . . . .
 H017 H 0.7602 0.5130 1.0887 0.048 Uiso 1 1 calc R . . . .
 C018 C 0.28161(18) 0.95212(17) 0.78187(17) 0.0477(6) Uani 1 1 d . . . . .
 H018 H 0.2443 0.9900 0.7521 0.057 Uiso 1 1 calc R . . . .
 C019 C 0.58165(18) 0.91782(17) 0.58867(14) 0.0440(5) Uani 1 1 d . . . . .
 H019 H 0.5831 0.8918 0.5427 0.053 Uiso 1 1 calc R . . . .
 C01A C 0.30945(19) 0.66905(19) 1.00514(17) 0.0513(7) Uani 1 1 d . . . . .
 H01C H 0.2580 0.6777 1.0306 0.062 Uiso 1 1 calc R . . . .
 C01B C 0.18630(15) 0.72446(16) 0.73916(15) 0.0427(6) Uani 1 1 d . . . . .
 H01D H 0.1801 0.7791 0.7203 0.051 Uiso 1 1 calc R . . . .
 H01E H 0.2208 0.7257 0.7910 0.051 Uiso 1 1 calc R . . . .
 C01C C 0.08804(15) 0.64288(19) 0.61673(16) 0.0498(7) Uani 1 1 d . . . . .
 H01F H 0.0640 0.5978 0.5892 0.060 Uiso 1 1 calc R . . . .
 C01D C 0.5926(2) 0.99823(19) 0.59342(16) 0.0532(7) Uani 1 1 d . . . . .
 H01G H 0.6013 1.0276 0.5507 0.064 Uiso 1 1 calc R . . . .
 C01E C 0.4001(2) 0.6759(2) 1.04272(16) 0.0557(8) Uani 1 1 d . . . . .
 H01H H 0.4111 0.6899 1.0940 0.067 Uiso 1 1 calc R . . . .
 C01F C 0.5788(2) 0.99352(15) 0.72358(15) 0.0475(6) Uani 1 1 d . . . . .
 H01I H 0.5787 1.0197 0.7697 0.057 Uiso 1 1 calc R . . . .
 C01G C 0.47680(19) 0.48462(14) 0.8374(2) 0.0569(8) Uani 1 1 d . . . . .
 H01J H 0.4285 0.4958 0.8655 0.068 Uiso 1 1 calc R . . . .
 O01H O 0.5399(3) 0.6255(2) 0.4487(2) 0.1118(13) Uani 1 1 d . . . . .
 C01I C 0.5908(3) 1.03626(17) 0.66080(17) 0.0574(8) Uani 1 1 d . . . . .
 H01K H 0.5979 1.0917 0.6639 0.069 Uiso 1 1 calc R . . . .
 C01J C 0.09053(17) 0.6895(3) 0.73789(18) 0.0616(9) Uani 1 1 d . . . . .
 H01L H 0.0971 0.6356 0.7584 0.074 Uiso 1 1 calc R . . . .
 H01M H 0.0558 0.7211 0.7700 0.074 Uiso 1 1 calc R . . . .
 C01K C 0.6219(3) 0.51559(17) 0.7990(2) 0.0794(13) Uani 1 1 d . . . . .
 H01N H 0.6742 0.5496 0.8001 0.095 Uiso 1 1 calc R . . . .
 O01L O 0.6009(2) 0.7286(3) 0.4038(2) 0.1383(19) Uani 1 1 d . . . . .
 C01M C 0.4750(3) 0.41480(18) 0.7953(3) 0.100(2) Uani 1 1 d . . . . .
 H01O H 0.4236 0.3796 0.7937 0.120 Uiso 1 1 calc R . . . .
 C01N C 0.5461(5) 0.3969(2) 0.7568(2) 0.110(2) Uani 1 1 d . . . . .
 H01P H 0.5438 0.3500 0.7283 0.132 Uiso 1 1 calc R . . . .
 C01O C 0.6179(5) 0.4456(2) 0.7596(3) 0.121(2) Uani 1 1 d . . . . .
 H01Q H 0.6680 0.4323 0.7340 0.145 Uiso 1 1 calc R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 P1 2.2667(5) . ?
 Cu1 P2 2.2499(5) . ?
 Cu1 N2 2.0964(17) . ?
 Cu1 N1 2.0964(16) . ?
 P1 C009 1.827(2) . ?
 P1 C00C 1.822(2) . ?
 P1 C00T 1.824(2) . ?
 P2 C00A 1.827(2) . ?
 P2 C00E 1.833(2) . ?
 P2 C00L 1.829(2) . ?
 Cl00 O00D 1.427(2) . ?
 Cl00 O015 1.401(2) . ?
 Cl00 O01H 1.485(3) . ?
 Cl00 O01L 1.342(3) . ?
 N2 C00I 1.274(3) . ?
 N2 C00K 1.465(2) . ?
 N1 C00B 1.356(3) . ?
 N1 C00O 1.338(2) . ?
 N3 C00H 1.461(2) . ?
 N3 C013 1.467(3) . ?
 N3 C01B 1.451(3) . ?
 O008 C01C 1.419(3) . ?
 O008 C01J 1.438(4) . ?
 C009 C00G 1.403(3) . ?
 C009 C011 1.391(3) . ?
 C00A C00F 1.398(3) . ?
 C00A C00U 1.394(3) . ?
 C00B C00I 1.469(3) . ?
 C00B C00Q 1.384(3) . ?
 C00C C00P 1.389(3) . ?
 C00C C00R 1.396(3) . ?
 C00E C00M 1.399(3) . ?
 C00E C00S 1.393(3) . ?
 C00F H00F 0.9500 . ?
 C00F C00N 1.390(3) . ?
 C00G H00G 0.9500 . ?
 C00G C00X 1.380(3) . ?
 C00H H00A 0.9900 . ?
 C00H H00B 0.9900 . ?
 C00H C00K 1.516(3) . ?
 C00I H00I 0.9500 . ?
 C00J H00J 0.9500 . ?
 C00J C00L 1.390(3) . ?
 C00J C019 1.396(3) . ?
 C00K H00C 0.9900 . ?
 C00K H00D 0.9900 . ?
 C00L C01F 1.397(3) . ?
 C00M H00M 0.9500 . ?
 C00M C010 1.391(3) . ?
 C00N H00N 0.9500 . ?
 C00N C014 1.382(4) . ?
 C00O H00O 0.9500 . ?
 C00O C00V 1.384(3) . ?
 C00P H00P 0.9500 . ?
 C00P C00Y 1.399(3) . ?
 C00Q H00Q 0.9500 . ?
 C00Q C00Z 1.389(3) . ?
 C00R H00R 0.9500 . ?
 C00R C017 1.389(3) . ?
 C00S H00S 0.9500 . ?
 C00S C00W 1.397(3) . ?
 C00T C01G 1.369(4) . ?
 C00T C01K 1.385(4) . ?
 C00U H00U 0.9500 . ?
 C00U C018 1.399(3) . ?
 C00V H00V 0.9500 . ?
 C00V C00Z 1.384(4) . ?
 C00W H00W 0.9500 . ?
 C00W C012 1.385(4) . ?
 C00X H00X 0.9500 . ?
 C00X C01A 1.390(4) . ?
 C00Y H00Y 0.9500 . ?
 C00Y C016 1.373(4) . ?
 C00Z H00Z 0.9500 . ?
 C010 H010 0.9500 . ?
 C010 C012 1.383(4) . ?
 C011 H011 0.9500 . ?
 C011 C01E 1.396(3) . ?
 C012 H012 0.9500 . ?
 C013 H01A 0.9900 . ?
 C013 H01B 0.9900 . ?
 C013 C01C 1.520(3) . ?
 C014 H014 0.9500 . ?
 C014 C018 1.365(4) . ?
 C016 H016 0.9500 . ?
 C016 C017 1.385(4) . ?
 C017 H017 0.9500 . ?
 C018 H018 0.9500 . ?
 C019 H019 0.9500 . ?
 C019 C01D 1.380(4) . ?
 C01A H01C 0.9500 . ?
 C01A C01E 1.376(4) . ?
 C01B H01D 0.9900 . ?
 C01B H01E 0.9900 . ?
 C01B C01J 1.502(4) . ?
 C01C H01F 0.9500 . ?
 C01D H01G 0.9500 . ?
 C01D C01I 1.390(5) . ?
 C01E H01H 0.9500 . ?
 C01F H01I 0.9500 . ?
 C01F C01I 1.389(4) . ?
 C01G H01J 0.9500 . ?
 C01G C01M 1.412(5) . ?
 C01I H01K 0.9500 . ?
 C01J H01L 0.9900 . ?
 C01J H01M 0.9900 . ?
 C01K H01N 0.9500 . ?
 C01K C01O 1.387(5) . ?
 C01M H01O 0.9500 . ?
 C01M C01N 1.372(8) . ?
 C01N H01P 0.9500 . ?
 C01N C01O 1.322(9) . ?
 C01O H01Q 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Cu1 P1 125.23(2) . . ?
 N2 Cu1 P1 103.87(5) . . ?
 N2 Cu1 P2 117.48(5) . . ?
 N1 Cu1 P1 110.66(5) . . ?
 N1 Cu1 P2 110.92(5) . . ?
 N1 Cu1 N2 79.36(6) . . ?
 C009 P1 Cu1 117.35(7) . . ?
 C00C P1 Cu1 116.80(6) . . ?
 C00C P1 C009 104.14(9) . . ?
 C00C P1 C00T 102.26(9) . . ?
 C00T P1 Cu1 108.45(7) . . ?
 C00T P1 C009 106.38(10) . . ?
 C00A P2 Cu1 113.67(6) . . ?
 C00A P2 C00E 103.35(9) . . ?
 C00A P2 C00L 104.53(10) . . ?
 C00E P2 Cu1 116.68(6) . . ?
 C00L P2 Cu1 115.35(7) . . ?
 C00L P2 C00E 101.59(9) . . ?
 O00D Cl00 O01H 109.58(19) . . ?
 O015 Cl00 O00D 111.66(16) . . ?
 O015 Cl00 O01H 105.4(2) . . ?
 O01L Cl00 O00D 111.7(2) . . ?
 O01L Cl00 O015 116.5(3) . . ?
 O01L Cl00 O01H 101.0(3) . . ?
 C00I N2 Cu1 113.56(13) . . ?
 C00I N2 C00K 117.35(17) . . ?
 C00K N2 Cu1 128.63(13) . . ?
 C00B N1 Cu1 112.24(12) . . ?
 C00O N1 Cu1 130.28(15) . . ?
 C00O N1 C00B 117.38(17) . . ?
 C00H N3 C013 111.96(18) . . ?
 C01B N3 C00H 111.40(17) . . ?
 C01B N3 C013 108.31(17) . . ?
 C01C O008 C01J 109.7(2) . . ?
 C00G C009 P1 119.74(16) . . ?
 C011 C009 P1 121.27(16) . . ?
 C011 C009 C00G 118.59(19) . . ?
 C00F C00A P2 117.62(15) . . ?
 C00U C00A P2 123.52(17) . . ?
 C00U C00A C00F 118.8(2) . . ?
 N1 C00B C00I 115.61(17) . . ?
 N1 C00B C00Q 123.47(18) . . ?
 C00Q C00B C00I 120.89(19) . . ?
 C00P C00C P1 119.14(16) . . ?
 C00P C00C C00R 119.16(19) . . ?
 C00R C00C P1 121.69(15) . . ?
 C00M C00E P2 117.62(15) . . ?
 C00S C00E P2 123.95(15) . . ?
 C00S C00E C00M 118.37(19) . . ?
 C00A C00F H00F 119.8 . . ?
 C00N C00F C00A 120.3(2) . . ?
 C00N C00F H00F 119.8 . . ?
 C009 C00G H00G 119.7 . . ?
 C00X C00G C009 120.6(2) . . ?
 C00X C00G H00G 119.7 . . ?
 N3 C00H H00A 109.5 . . ?
 N3 C00H H00B 109.5 . . ?
 N3 C00H C00K 110.65(16) . . ?
 H00A C00H H00B 108.1 . . ?
 C00K C00H H00A 109.5 . . ?
 C00K C00H H00B 109.5 . . ?
 N2 C00I C00B 119.00(18) . . ?
 N2 C00I H00I 120.5 . . ?
 C00B C00I H00I 120.5 . . ?
 C00L C00J H00J 119.8 . . ?
 C00L C00J C019 120.3(2) . . ?
 C019 C00J H00J 119.8 . . ?
 N2 C00K C00H 110.35(16) . . ?
 N2 C00K H00C 109.6 . . ?
 N2 C00K H00D 109.6 . . ?
 C00H C00K H00C 109.6 . . ?
 C00H C00K H00D 109.6 . . ?
 H00C C00K H00D 108.1 . . ?
 C00J C00L P2 118.72(16) . . ?
 C00J C00L C01F 119.3(2) . . ?
 C01F C00L P2 121.98(18) . . ?
 C00E C00M H00M 119.4 . . ?
 C010 C00M C00E 121.3(2) . . ?
 C010 C00M H00M 119.4 . . ?
 C00F C00N H00N 119.9 . . ?
 C014 C00N C00F 120.2(2) . . ?
 C014 C00N H00N 119.9 . . ?
 N1 C00O H00O 118.7 . . ?
 N1 C00O C00V 122.6(2) . . ?
 C00V C00O H00O 118.7 . . ?
 C00C C00P H00P 119.9 . . ?
 C00C C00P C00Y 120.2(2) . . ?
 C00Y C00P H00P 119.9 . . ?
 C00B C00Q H00Q 120.9 . . ?
 C00B C00Q C00Z 118.2(2) . . ?
 C00Z C00Q H00Q 120.9 . . ?
 C00C C00R H00R 120.0 . . ?
 C017 C00R C00C 120.0(2) . . ?
 C017 C00R H00R 120.0 . . ?
 C00E C00S H00S 119.9 . . ?
 C00E C00S C00W 120.2(2) . . ?
 C00W C00S H00S 119.9 . . ?
 C01G C00T P1 125.2(2) . . ?
 C01G C00T C01K 119.2(3) . . ?
 C01K C00T P1 115.5(2) . . ?
 C00A C00U H00U 120.1 . . ?
 C00A C00U C018 119.9(2) . . ?
 C018 C00U H00U 120.1 . . ?
 C00O C00V H00V 120.2 . . ?
 C00O C00V C00Z 119.6(2) . . ?
 C00Z C00V H00V 120.2 . . ?
 C00S C00W H00W 119.6 . . ?
 C012 C00W C00S 120.7(2) . . ?
 C012 C00W H00W 119.6 . . ?
 C00G C00X H00X 119.9 . . ?
 C00G C00X C01A 120.2(2) . . ?
 C01A C00X H00X 119.9 . . ?
 C00P C00Y H00Y 119.9 . . ?
 C016 C00Y C00P 120.3(2) . . ?
 C016 C00Y H00Y 119.9 . . ?
 C00Q C00Z H00Z 120.6 . . ?
 C00V C00Z C00Q 118.7(2) . . ?
 C00V C00Z H00Z 120.6 . . ?
 C00M C010 H010 120.1 . . ?
 C012 C010 C00M 119.8(2) . . ?
 C012 C010 H010 120.1 . . ?
 C009 C011 H011 119.8 . . ?
 C009 C011 C01E 120.4(2) . . ?
 C01E C011 H011 119.8 . . ?
 C00W C012 H012 120.2 . . ?
 C010 C012 C00W 119.6(2) . . ?
 C010 C012 H012 120.2 . . ?
 N3 C013 H01A 109.7 . . ?
 N3 C013 H01B 109.7 . . ?
 N3 C013 C01C 109.7(2) . . ?
 H01A C013 H01B 108.2 . . ?
 C01C C013 H01A 109.7 . . ?
 C01C C013 H01B 109.7 . . ?
 C00N C014 H014 120.0 . . ?
 C018 C014 C00N 120.0(2) . . ?
 C018 C014 H014 120.0 . . ?
 C00Y C016 H016 120.0 . . ?
 C00Y C016 C017 119.9(2) . . ?
 C017 C016 H016 120.0 . . ?
 C00R C017 H017 119.8 . . ?
 C016 C017 C00R 120.4(2) . . ?
 C016 C017 H017 119.8 . . ?
 C00U C018 H018 119.6 . . ?
 C014 C018 C00U 120.7(2) . . ?
 C014 C018 H018 119.6 . . ?
 C00J C019 H019 119.9 . . ?
 C01D C019 C00J 120.1(3) . . ?
 C01D C019 H019 119.9 . . ?
 C00X C01A H01C 120.1 . . ?
 C01E C01A C00X 119.8(2) . . ?
 C01E C01A H01C 120.1 . . ?
 N3 C01B H01D 109.7 . . ?
 N3 C01B H01E 109.7 . . ?
 N3 C01B C01J 109.7(2) . . ?
 H01D C01B H01E 108.2 . . ?
 C01J C01B H01D 109.7 . . ?
 C01J C01B H01E 109.7 . . ?
 O008 C01C C013 110.9(2) . . ?
 O008 C01C H01F 124.5 . . ?
 C013 C01C H01F 124.5 . . ?
 C019 C01D H01G 120.0 . . ?
 C019 C01D C01I 119.9(2) . . ?
 C01I C01D H01G 120.0 . . ?
 C011 C01E H01H 119.8 . . ?
 C01A C01E C011 120.3(3) . . ?
 C01A C01E H01H 119.8 . . ?
 C00L C01F H01I 119.9 . . ?
 C01I C01F C00L 120.1(3) . . ?
 C01I C01F H01I 119.9 . . ?
 C00T C01G H01J 120.7 . . ?
 C00T C01G C01M 118.6(4) . . ?
 C01M C01G H01J 120.7 . . ?
 C01D C01I H01K 119.9 . . ?
 C01F C01I C01D 120.2(3) . . ?
 C01F C01I H01K 119.9 . . ?
 O008 C01J C01B 111.3(3) . . ?
 O008 C01J H01L 109.4 . . ?
 O008 C01J H01M 109.4 . . ?
 C01B C01J H01L 109.4 . . ?
 C01B C01J H01M 109.4 . . ?
 H01L C01J H01M 108.0 . . ?
 C00T C01K H01N 119.9 . . ?
 C00T C01K C01O 120.1(4) . . ?
 C01O C01K H01N 119.9 . . ?
 C01G C01M H01O 119.5 . . ?
 C01N C01M C01G 121.1(4) . . ?
 C01N C01M H01O 119.5 . . ?
 C01M C01N H01P 120.3 . . ?
 C01O C01N C01M 119.3(3) . . ?
 C01O C01N H01P 120.3 . . ?
 C01K C01O H01Q 119.2 . . ?
 C01N C01O C01K 121.6(5) . . ?
 C01N C01O H01Q 119.2 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  3.224
_oxdiff_exptl_absorpt_empirical_full_min  0.640
data_chmepf6no2
_audit_creation_date               2025-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C16 H24 Cu N5 O2, F6 P'
_chemical_formula_sum              'C16 H24 Cu F6 N5 O2 P'
_chemical_formula_weight           526.91
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     7.8020(2)
_cell_length_b                     12.5956(3)
_cell_length_c                     12.7120(3)
_cell_angle_alpha                  104.753(2)
_cell_angle_beta                   106.522(2)
_cell_angle_gamma                  102.793(2)
_cell_volume                       1098.44(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      6901
_cell_measurement_temperature      298
_cell_measurement_theta_max        28.1410
_cell_measurement_theta_min        2.8240
_shelx_estimated_absorpt_T_max     0.600
_shelx_estimated_absorpt_T_min     0.395
_exptl_absorpt_coefficient_mu      1.140
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.87317
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic greenish green'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     greenish
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.593
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         irregular
_exptl_crystal_F_000               538
_exptl_crystal_size_max            1
_exptl_crystal_size_mid            0.8
_exptl_crystal_size_min            0.5
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0310
_diffrn_reflns_av_unetI/netI       0.0307
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.951
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              29893
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.951
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.844
_diffrn_reflns_theta_min           2.777
_diffrn_ambient_temperature        298
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-120.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 -30.00  624
  3  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 -30.00  624
  4  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 120.00  624
  5  ω    -69.00  96.00   0.30   10.00    --   29.89  54.00-180.00  550
  6  ω    -69.00  74.70   0.30   10.00    --   29.89  54.00  30.00  479
;
_diffrn_measurement_device         'two-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Mini (ROW)'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0046089000
_diffrn_orient_matrix_UB_12        -0.0275504000
_diffrn_orient_matrix_UB_13        0.0424716000
_diffrn_orient_matrix_UB_21        0.0175861000
_diffrn_orient_matrix_UB_22        0.0536552000
_diffrn_orient_matrix_UB_23        0.0430732000
_diffrn_orient_matrix_UB_31        -0.0983155000
_diffrn_orient_matrix_UB_32        -0.0114839000
_diffrn_orient_matrix_UB_33        -0.0130445000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_diffrn_special_details            ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5355
_reflns_number_total               7781
_reflns_odcompleteness_completeness  99.93
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       25.30
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.899
_refine_diff_density_min           -0.652
_refine_diff_density_rms           0.080
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.040
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       282
_refine_ls_number_reflns           7781
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0858
_refine_ls_R_factor_gt             0.0590
_refine_ls_restrained_S_all        1.040
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1089P)²+0.3418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1677
_refine_ls_wR_factor_ref           0.1980
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C14(H14A,H14B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C4(H4), C3(H3)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C00R(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.70300(4) 0.80296(3) 0.34117(3) 0.04487(12) Uani 1 1 d . . . . .
 P1 P 0.87084(17) 0.38889(10) 0.19805(9) 0.0754(3) Uani 1 1 d . . . . .
 O1 O 0.4987(3) 0.8711(2) 0.33834(19) 0.0576(5) Uani 1 1 d . . . . .
 N1 N 0.7997(3) 0.8442(2) 0.2078(2) 0.0493(5) Uani 1 1 d . . . . .
 N3 N 0.6934(3) 0.75446(19) 0.48560(19) 0.0458(4) Uani 1 1 d . . . . .
 N2 N 0.9348(3) 0.7620(2) 0.3723(2) 0.0495(5) Uani 1 1 d . . . . .
 O2 O 0.7316(5) 1.0207(2) 0.4236(3) 0.0910(8) Uani 1 1 d . . . . .
 N4 N 0.5599(6) 0.9807(3) 0.3854(3) 0.0759(8) Uani 1 1 d . . . . .
 N5 N 0.4948(4) 0.6387(2) 0.2044(2) 0.0684(7) Uani 1 1 d . . . . .
 C6 C 0.9607(4) 0.8178(2) 0.2146(2) 0.0507(6) Uani 1 1 d . . . . .
 C00B C 0.4036(4) 0.5528(3) 0.1366(3) 0.0573(6) Uani 1 1 d . . . . .
 C8 C 0.9828(4) 0.7161(3) 0.4677(3) 0.0581(7) Uani 1 1 d . . . . .
 H8A H 1.0732 0.7768 0.5385 0.070 Uiso 1 1 calc R . . . .
 H8B H 1.0367 0.6549 0.4479 0.070 Uiso 1 1 calc R . . . .
 C9 C 0.7991(4) 0.6694(2) 0.4845(3) 0.0544(6) Uani 1 1 d . . . . .
 H9A H 0.7227 0.5971 0.4218 0.065 Uiso 1 1 calc R . . . .
 H9B H 0.8259 0.6542 0.5576 0.065 Uiso 1 1 calc R . . . .
 C7 C 1.0325(4) 0.7749(3) 0.3094(3) 0.0564(6) Uani 1 1 d . . . . .
 H7 H 1.1451 0.7579 0.3230 0.068 Uiso 1 1 calc R . . . .
 C14 C 0.7846(5) 0.8602(2) 0.5919(2) 0.0570(6) Uani 1 1 d . . . . .
 H14A H 0.7196 0.9163 0.5821 0.068 Uiso 1 1 calc R . . . .
 H14B H 0.9140 0.8942 0.5998 0.068 Uiso 1 1 calc R . . . .
 C10 C 0.4970(4) 0.6994(3) 0.4775(3) 0.0587(7) Uani 1 1 d . . . . .
 H10A H 0.4371 0.6304 0.4086 0.070 Uiso 1 1 calc R . . . .
 H10B H 0.4257 0.7526 0.4680 0.070 Uiso 1 1 calc R . . . .
 C5 C 1.0479(5) 0.8240(3) 0.1348(3) 0.0632(7) Uani 1 1 d . . . . .
 H5 H 1.1590 0.8057 0.1429 0.076 Uiso 1 1 calc R . . . .
 C11 C 0.4888(5) 0.6667(3) 0.5829(3) 0.0699(9) Uani 1 1 d . . . . .
 H11A H 0.5536 0.6101 0.5908 0.084 Uiso 1 1 calc R . . . .
 H11B H 0.3585 0.6322 0.5728 0.084 Uiso 1 1 calc R . . . .
 C2 C 0.7220(5) 0.8791(3) 0.1195(3) 0.0589(7) Uani 1 1 d . . . . .
 F3 F 0.8482(6) 0.3554(4) 0.0668(3) 0.1415(13) Uani 1 1 d . . . . .
 C13 C 0.7837(7) 0.8363(3) 0.7037(3) 0.0768(10) Uani 1 1 d . . . . .
 H13A H 0.8357 0.9088 0.7685 0.092 Uiso 1 1 calc R . . . .
 H13B H 0.8629 0.7885 0.7198 0.092 Uiso 1 1 calc R . . . .
 C4 C 0.9661(5) 0.8582(3) 0.0423(3) 0.0691(9) Uani 1 1 d . . . . .
 H4 H 1.0197 0.8622 -0.0138 0.083 Uiso 1 1 calc R . . . .
 C3 C 0.8055(6) 0.8857(3) 0.0360(3) 0.0688(9) Uani 1 1 d . . . . .
 H3 H 0.7496 0.9095 -0.0250 0.083 Uiso 1 1 calc R . . . .
 F4 F 1.0806(5) 0.3877(4) 0.2296(4) 0.1645(18) Uani 1 1 d . . . . .
 C12 C 0.5813(7) 0.7739(4) 0.6926(3) 0.0829(11) Uani 1 1 d . . . . .
 H12A H 0.5859 0.7515 0.7607 0.099 Uiso 1 1 calc R . . . .
 H12B H 0.5071 0.8262 0.6890 0.099 Uiso 1 1 calc R . . . .
 C1 C 0.5423(6) 0.9072(5) 0.1093(4) 0.0867(12) Uani 1 1 d . . . . .
 H1A H 0.4540 0.8464 0.1177 0.130 Uiso 1 1 calc GR . . . .
 H1B H 0.4900 0.9142 0.0342 0.130 Uiso 1 1 calc GR . . . .
 H1C H 0.5677 0.9789 0.1694 0.130 Uiso 1 1 calc GR . . . .
 C00R C 0.2886(6) 0.4416(3) 0.0477(3) 0.0796(10) Uani 1 1 d . . . . .
 H00A H 0.2990 0.4414 -0.0258 0.119 Uiso 1 1 calc GR . . . .
 H00B H 0.1594 0.4283 0.0411 0.119 Uiso 1 1 calc GR . . . .
 H00C H 0.3312 0.3814 0.0689 0.119 Uiso 1 1 calc GR . . . .
 F5 F 0.8119(7) 0.2614(4) 0.1947(5) 0.186(2) Uani 1 1 d . . . . .
 F2 F 0.9396(9) 0.5169(3) 0.2037(4) 0.189(2) Uani 1 1 d . . . . .
 F6 F 0.9046(8) 0.4228(5) 0.3308(3) 0.180(2) Uani 1 1 d . . . . .
 F1 F 0.6695(7) 0.3882(7) 0.1671(6) 0.247(3) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 O1 1.967(2) . ?
 Cu1 N1 2.171(2) . ?
 Cu1 N3 2.092(2) . ?
 Cu1 N2 1.950(2) . ?
 Cu1 N5 2.240(3) . ?
 P1 F3 1.560(3) . ?
 P1 F4 1.575(4) . ?
 P1 F5 1.555(4) . ?
 P1 F2 1.558(4) . ?
 P1 F6 1.559(4) . ?
 P1 F1 1.504(4) . ?
 O1 N4 1.271(4) . ?
 N1 C6 1.355(4) . ?
 N1 C2 1.343(4) . ?
 N3 C9 1.489(3) . ?
 N3 C14 1.491(3) . ?
 N3 C10 1.497(4) . ?
 N2 C8 1.463(4) . ?
 N2 C7 1.266(4) . ?
 O2 N4 1.221(5) . ?
 N5 C00B 1.120(4) . ?
 C6 C7 1.463(4) . ?
 C6 C5 1.380(4) . ?
 C00B C00R 1.451(4) . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C8 C9 1.520(4) . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C7 H7 0.9300 . ?
 C14 H14A 0.9700 . ?
 C14 H14B 0.9700 . ?
 C14 C13 1.527(5) . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C10 C11 1.513(4) . ?
 C5 H5 0.9300 . ?
 C5 C4 1.390(5) . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C11 C12 1.525(6) . ?
 C2 C3 1.404(5) . ?
 C2 C1 1.499(5) . ?
 C13 H13A 0.9700 . ?
 C13 H13B 0.9700 . ?
 C13 C12 1.549(6) . ?
 C4 H4 0.9300 . ?
 C4 C3 1.359(6) . ?
 C3 H3 0.9300 . ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 C1 H1A 0.9600 . ?
 C1 H1B 0.9600 . ?
 C1 H1C 0.9600 . ?
 C00R H00A 0.9600 . ?
 C00R H00B 0.9600 . ?
 C00R H00C 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Cu1 N1 104.09(9) . . ?
 O1 Cu1 N3 93.46(9) . . ?
 O1 Cu1 N5 89.88(11) . . ?
 N1 Cu1 N5 88.75(10) . . ?
 N3 Cu1 N1 161.63(10) . . ?
 N3 Cu1 N5 96.78(10) . . ?
 N2 Cu1 O1 168.52(10) . . ?
 N2 Cu1 N1 78.89(10) . . ?
 N2 Cu1 N3 82.84(9) . . ?
 N2 Cu1 N5 101.33(11) . . ?
 F3 P1 F4 89.2(2) . . ?
 F5 P1 F3 94.3(3) . . ?
 F5 P1 F4 88.3(3) . . ?
 F5 P1 F2 177.4(3) . . ?
 F5 P1 F6 85.8(3) . . ?
 F2 P1 F3 86.0(2) . . ?
 F2 P1 F4 89.1(3) . . ?
 F2 P1 F6 93.8(3) . . ?
 F6 P1 F3 177.0(3) . . ?
 F6 P1 F4 87.8(3) . . ?
 F1 P1 F3 90.5(3) . . ?
 F1 P1 F4 179.2(4) . . ?
 F1 P1 F5 91.0(3) . . ?
 F1 P1 F2 91.7(3) . . ?
 F1 P1 F6 92.5(3) . . ?
 N4 O1 Cu1 112.5(2) . . ?
 C6 N1 Cu1 109.31(18) . . ?
 C2 N1 Cu1 132.2(2) . . ?
 C2 N1 C6 118.2(2) . . ?
 C9 N3 Cu1 103.54(17) . . ?
 C9 N3 C14 113.2(2) . . ?
 C9 N3 C10 110.2(2) . . ?
 C14 N3 Cu1 108.27(16) . . ?
 C14 N3 C10 108.5(2) . . ?
 C10 N3 Cu1 113.23(16) . . ?
 C8 N2 Cu1 116.66(19) . . ?
 C7 N2 Cu1 119.2(2) . . ?
 C7 N2 C8 124.2(2) . . ?
 O2 N4 O1 113.6(3) . . ?
 C00B N5 Cu1 173.9(3) . . ?
 N1 C6 C7 115.3(2) . . ?
 N1 C6 C5 123.4(3) . . ?
 C5 C6 C7 121.2(3) . . ?
 N5 C00B C00R 178.8(4) . . ?
 N2 C8 H8A 110.5 . . ?
 N2 C8 H8B 110.5 . . ?
 N2 C8 C9 106.0(2) . . ?
 H8A C8 H8B 108.7 . . ?
 C9 C8 H8A 110.5 . . ?
 C9 C8 H8B 110.5 . . ?
 N3 C9 C8 110.3(2) . . ?
 N3 C9 H9A 109.6 . . ?
 N3 C9 H9B 109.6 . . ?
 C8 C9 H9A 109.6 . . ?
 C8 C9 H9B 109.6 . . ?
 H9A C9 H9B 108.1 . . ?
 N2 C7 C6 117.2(2) . . ?
 N2 C7 H7 121.4 . . ?
 C6 C7 H7 121.4 . . ?
 N3 C14 H14A 108.9 . . ?
 N3 C14 H14B 108.9 . . ?
 N3 C14 C13 113.3(2) . . ?
 H14A C14 H14B 107.7 . . ?
 C13 C14 H14A 108.9 . . ?
 C13 C14 H14B 108.9 . . ?
 N3 C10 H10A 108.9 . . ?
 N3 C10 H10B 108.9 . . ?
 N3 C10 C11 113.5(2) . . ?
 H10A C10 H10B 107.7 . . ?
 C11 C10 H10A 108.9 . . ?
 C11 C10 H10B 108.9 . . ?
 C6 C5 H5 120.7 . . ?
 C6 C5 C4 118.5(3) . . ?
 C4 C5 H5 120.7 . . ?
 C10 C11 H11A 109.7 . . ?
 C10 C11 H11B 109.7 . . ?
 C10 C11 C12 110.0(3) . . ?
 H11A C11 H11B 108.2 . . ?
 C12 C11 H11A 109.7 . . ?
 C12 C11 H11B 109.7 . . ?
 N1 C2 C3 120.2(3) . . ?
 N1 C2 C1 119.1(3) . . ?
 C3 C2 C1 120.6(3) . . ?
 C14 C13 H13A 109.4 . . ?
 C14 C13 H13B 109.4 . . ?
 C14 C13 C12 111.1(3) . . ?
 H13A C13 H13B 108.0 . . ?
 C12 C13 H13A 109.4 . . ?
 C12 C13 H13B 109.4 . . ?
 C5 C4 H4 120.9 . . ?
 C3 C4 C5 118.2(3) . . ?
 C3 C4 H4 120.9 . . ?
 C2 C3 H3 119.2 . . ?
 C4 C3 C2 121.5(3) . . ?
 C4 C3 H3 119.2 . . ?
 C11 C12 C13 110.2(3) . . ?
 C11 C12 H12A 109.6 . . ?
 C11 C12 H12B 109.6 . . ?
 C13 C12 H12A 109.6 . . ?
 C13 C12 H12B 109.6 . . ?
 H12A C12 H12B 108.1 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C00B C00R H00A 109.5 . . ?
 C00B C00R H00B 109.5 . . ?
 C00B C00R H00C 109.5 . . ?
 H00A C00R H00B 109.5 . . ?
 H00A C00R H00C 109.5 . . ?
 H00B C00R H00C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.308
_oxdiff_exptl_absorpt_empirical_full_min  0.859



