data_s2_m
_audit_creation_date               2023-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2018/3'
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.108(C4 Cu F12), 0.108(C36 H30 N P2)'
_chemical_formula_sum              'C4.32 H3.24 Cu0.11 F1.30 N0.11 P0.22'
_chemical_formula_weight           94.93
_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' -0.0011 0.0005 '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' 0.1857 0.4707 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' -0.0002 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.0229 0.0309 '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        'tetragonal'
_space_group_IT_number             76
_space_group_name_H-M_alt          'P 41'
_space_group_name_Hall             'P 4w'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y, x, z+1/4'
 'y, -x, z+3/4'

_cell_length_a                     9.3920(4)
_cell_length_b                     9.3920(4)
_cell_length_c                     42.0631(17)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3710.4(3)
_cell_formula_units_Z              37
_cell_measurement_reflns_used      9489
_cell_measurement_temperature      77.15
_cell_measurement_theta_max        22.10
_cell_measurement_theta_min        2.34
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.186
_exptl_absorpt_correction_T_max    1.0000
_exptl_absorpt_correction_T_min    0.8821
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1627 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.8821.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              white
_exptl_crystal_density_diffrn      1.572
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1776
_exptl_crystal_size_max            0.120
_exptl_crystal_size_mid            0.100
_exptl_crystal_size_min            0.080
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0663
_diffrn_reflns_av_unetI/netI       0.0273
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         65
_diffrn_reflns_limit_l_min         -65
_diffrn_reflns_number              187152
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          14.357
_diffrn_reflns_theta_max           18.829
_diffrn_reflns_theta_min           1.126
_diffrn_ambient_temperature        77.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             synchrotron
_diffrn_radiation_wavelength       0.41327
_diffrn_source                     ?
_diffrn_source_current             103.0
_diffrn_source_power               103.0
_diffrn_source_voltage             1000.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.978
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       1.000
_reflns_number_gt                  14171
_reflns_number_total               14852
_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         'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.321
_refine_diff_density_min           -0.368
_refine_diff_density_rms           0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 6750 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.009(6)
_refine_ls_extinction_coef         0.0048(10)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.102
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_parameters       626
_refine_ls_number_reflns           14852
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0267
_refine_ls_R_factor_gt             0.0257
_refine_ls_restrained_S_all        1.102
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0357P)²+0.3566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0664
_refine_ls_wR_factor_ref           0.0667
_refine_special_details            ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens     difmap
_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
 Cu01 Cu 0.97621(2) 0.12440(2) 0.57733(2) 0.01200(4) Uani 1 1 d . . . . .
 P002 P 0.70095(4) 0.69181(4) 0.45397(2) 0.01076(7) Uani 1 1 d . . . . .
 P003 P 0.51723(4) 0.73666(4) 0.50998(2) 0.01089(7) Uani 1 1 d . . . . .
 F004 F 1.20306(13) 0.02958(14) 0.54078(3) 0.0215(2) Uani 1 1 d . . . . .
 F005 F 1.03975(14) 0.12342(14) 0.51231(3) 0.0220(2) Uani 1 1 d . . . . .
 F006 F 0.70128(13) 0.23839(14) 0.57032(3) 0.0224(2) Uani 1 1 d . . . . .
 F007 F 0.85481(15) 0.33250(15) 0.53852(3) 0.0262(3) Uani 1 1 d . . . . .
 F008 F 1.01132(14) -0.08977(14) 0.53042(3) 0.0229(2) Uani 1 1 d . . . . .
 F009 F 0.77001(14) 0.12145(15) 0.52949(3) 0.0241(2) Uani 1 1 d . . . . .
 F00A F 1.23838(14) 0.07975(16) 0.60798(3) 0.0267(3) Uani 1 1 d . . . . .
 F00B F 1.14126(15) -0.11744(14) 0.59277(3) 0.0256(3) Uani 1 1 d . . . . .
 F00C F 1.05865(15) -0.00952(16) 0.63355(3) 0.0268(3) Uani 1 1 d . . . . .
 F00D F 0.89129(17) 0.38372(15) 0.60387(4) 0.0298(3) Uani 1 1 d . . . . .
 F00E F 1.04489(16) 0.27565(18) 0.63257(3) 0.0308(3) Uani 1 1 d . . . . .
 F00F F 0.82625(16) 0.20320(17) 0.63259(3) 0.0308(3) Uani 1 1 d . . . . .
 N00G N 0.62932(16) 0.66076(16) 0.48746(4) 0.0150(2) Uani 1 1 d . . . . .
 C00H C 0.41646(17) 0.87598(18) 0.49147(4) 0.0126(3) Uani 1 1 d . . . . .
 C00I C 1.0403(2) 0.4463(2) 0.47794(5) 0.0190(3) Uani 1 1 d . . . . .
 C00J C 0.46334(19) 1.01739(19) 0.49276(4) 0.0154(3) Uani 1 1 d . . . . .
 C00K C 0.50712(19) 0.49896(19) 0.42966(4) 0.0164(3) Uani 1 1 d . . . . .
 C00L C 0.61070(17) 0.59933(18) 0.42213(4) 0.0128(3) Uani 1 1 d . . . . .
 C00M C 0.9094(2) 0.5162(2) 0.47849(4) 0.0173(3) Uani 1 1 d . . . . .
 C00N C 0.71697(18) 0.87618(17) 0.44270(4) 0.0127(3) Uani 1 1 d . . . . .
 C00O C 0.6366(2) 1.0827(2) 0.41349(5) 0.0192(3) Uani 1 1 d . . . . .
 C00P C 0.62507(19) 0.93818(19) 0.42044(4) 0.0157(3) Uani 1 1 d . . . . .
 C00Q C 0.29877(19) 0.83933(19) 0.47278(4) 0.0162(3) Uani 1 1 d . . . . .
 C00R C 0.7383(2) 1.16515(19) 0.42907(5) 0.0188(3) Uani 1 1 d . . . . .
 C00S C 0.5873(2) 0.5399(2) 0.36651(4) 0.0201(3) Uani 1 1 d . . . . .
 C00T C 0.87705(17) 0.61580(17) 0.45491(4) 0.0123(2) Uani 1 1 d . . . . .
 C00U C 0.4456(2) 0.46353(19) 0.52831(5) 0.0179(3) Uani 1 1 d . . . . .
 C00V C 0.3629(2) 0.3631(2) 0.54444(5) 0.0226(4) Uani 1 1 d . . . . .
 C00W C 1.05859(18) 0.04144(19) 0.53861(4) 0.0151(3) Uani 1 1 d . . . . .
 C00X C 0.3906(2) 1.1217(2) 0.47549(4) 0.0180(3) Uani 1 1 d . . . . .
 C00Y C 0.39631(17) 0.60396(18) 0.52531(4) 0.0132(3) Uani 1 1 d . . . . .
 C00Z C 0.2725(2) 1.0842(2) 0.45721(4) 0.0190(3) Uani 1 1 d . . . . .
 C010 C 0.60154(18) 0.80631(18) 0.54519(4) 0.0136(3) Uani 1 1 d . . . . .
 C011 C 0.8283(2) 1.1048(2) 0.45145(5) 0.0195(3) Uani 1 1 d . . . . .
 C012 C 0.97482(19) 0.6454(2) 0.43072(4) 0.0162(3) Uani 1 1 d . . . . .
 C013 C 1.13677(19) 0.4749(2) 0.45378(5) 0.0185(3) Uani 1 1 d . . . . .
 C014 C 0.81957(18) 0.20861(19) 0.55297(4) 0.0159(3) Uani 1 1 d . . . . .
 C015 C 0.7226(2) 0.8909(2) 0.60262(5) 0.0237(4) Uani 1 1 d . . . . .
 C016 C 0.7363(2) 0.7568(2) 0.55369(5) 0.0193(3) Uani 1 1 d . . . . .
 C017 C 0.2326(2) 0.4036(2) 0.55744(5) 0.0235(4) Uani 1 1 d . . . . .
 C018 C 0.2270(2) 0.9436(2) 0.45567(4) 0.0186(3) Uani 1 1 d . . . . .
 C019 C 0.26528(19) 0.6430(2) 0.53845(5) 0.0172(3) Uani 1 1 d . . . . .
 C01A C 0.8182(2) 0.95999(19) 0.45840(4) 0.0162(3) Uani 1 1 d . . . . .
 C01B C 0.5875(2) 0.9402(2) 0.59418(5) 0.0221(3) Uani 1 1 d . . . . .
 C01C C 0.4439(2) 0.4186(2) 0.40551(5) 0.0202(3) Uani 1 1 d . . . . .
 C01D C 1.1100(2) 0.0160(2) 0.60370(5) 0.0193(3) Uani 1 1 d . . . . .
 C01E C 0.9315(2) 0.2504(2) 0.61317(4) 0.0207(3) Uani 1 1 d . . . . .
 C01F C 0.4838(2) 0.4394(2) 0.37401(5) 0.0204(3) Uani 1 1 d . . . . .
 C01G C 0.5264(2) 0.8970(2) 0.56565(4) 0.0176(3) Uani 1 1 d . . . . .
 C01H C 0.6516(2) 0.6193(2) 0.39045(4) 0.0182(3) Uani 1 1 d . . . . .
 C01I C 0.1834(2) 0.5420(2) 0.55433(5) 0.0223(4) Uani 1 1 d . . . . .
 C01J C 1.1049(2) 0.5740(2) 0.43011(5) 0.0190(3) Uani 1 1 d . . . . .
 C01K C 0.7961(2) 0.7999(2) 0.58261(5) 0.0248(4) Uani 1 1 d . . . . .
 H00K H 0.473(3) 0.486(3) 0.4515(7) 0.014(6) Uiso 1 1 d . . . . .
 H00U H 0.539(3) 0.437(3) 0.5202(7) 0.015(6) Uiso 1 1 d . . . . .
 H00O H 0.572(3) 1.127(3) 0.3981(7) 0.020(7) Uiso 1 1 d . . . . .
 H00I H 1.060(3) 0.380(3) 0.4916(7) 0.014(6) Uiso 1 1 d . . . . .
 H00S H 0.623(3) 0.559(4) 0.3433(8) 0.029(8) Uiso 1 1 d . . . . .
 H018 H 0.149(3) 0.923(3) 0.4421(8) 0.025(7) Uiso 1 1 d . . . . .
 H013 H 1.231(3) 0.419(3) 0.4522(7) 0.016(6) Uiso 1 1 d . . . . .
 H011 H 0.895(3) 1.166(3) 0.4612(7) 0.015(6) Uiso 1 1 d . . . . .
 H01J H 1.179(3) 0.598(3) 0.4127(7) 0.020(7) Uiso 1 1 d . . . . .
 H00M H 0.850(3) 0.507(3) 0.4959(7) 0.022(7) Uiso 1 1 d . . . . .
 H01C H 0.373(3) 0.340(3) 0.4090(7) 0.020(7) Uiso 1 1 d . . . . .
 H01F H 0.442(4) 0.388(3) 0.3573(8) 0.027(8) Uiso 1 1 d . . . . .
 H01G H 0.428(3) 0.922(3) 0.5591(7) 0.023(7) Uiso 1 1 d . . . . .
 H00Z H 0.221(3) 1.163(3) 0.4446(7) 0.023(7) Uiso 1 1 d . . . . .
 H00X H 0.428(3) 1.214(3) 0.4761(7) 0.021(7) Uiso 1 1 d . . . . .
 H00P H 0.553(3) 0.891(3) 0.4110(7) 0.025(7) Uiso 1 1 d . . . . .
 H015 H 0.770(4) 0.907(4) 0.6238(9) 0.042(10) Uiso 1 1 d . . . . .
 H012 H 0.948(4) 0.709(4) 0.4147(8) 0.033(8) Uiso 1 1 d . . . . .
 H01I H 0.096(4) 0.573(4) 0.5625(8) 0.031(8) Uiso 1 1 d . . . . .
 H00V H 0.390(3) 0.263(3) 0.5465(7) 0.020(7) Uiso 1 1 d . . . . .
 H00J H 0.559(3) 1.041(3) 0.5038(7) 0.017(6) Uiso 1 1 d . . . . .
 H017 H 0.179(5) 0.340(5) 0.5662(12) 0.065(13) Uiso 1 1 d . . . . .
 H01H H 0.721(3) 0.679(3) 0.3852(8) 0.023(7) Uiso 1 1 d . . . . .
 H01K H 0.880(4) 0.754(4) 0.5901(9) 0.044(10) Uiso 1 1 d . . . . .
 H00R H 0.751(4) 1.268(4) 0.4245(9) 0.036(9) Uiso 1 1 d . . . . .
 H019 H 0.238(3) 0.733(4) 0.5354(8) 0.026(7) Uiso 1 1 d . . . . .
 H00Q H 0.259(4) 0.743(4) 0.4733(8) 0.027(8) Uiso 1 1 d . . . . .
 H01A H 0.874(4) 0.918(4) 0.4747(9) 0.032(8) Uiso 1 1 d . . . . .
 H01B H 0.545(3) 1.007(4) 0.6073(8) 0.026(8) Uiso 1 1 d . . . . .
 H016 H 0.795(4) 0.702(4) 0.5425(9) 0.044(10) Uiso 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
 Cu01 C00W 1.9642(17) . ?
 Cu01 C014 1.9595(17) . ?
 Cu01 C01D 1.9609(18) . ?
 Cu01 C01E 1.9619(19) . ?
 P002 N00G 1.5882(15) . ?
 P002 C00L 1.8074(17) . ?
 P002 C00N 1.8016(17) . ?
 P002 C00T 1.8018(17) . ?
 P003 N00G 1.5855(15) . ?
 P003 C00H 1.7928(17) . ?
 P003 C00Y 1.8051(17) . ?
 P003 C010 1.8023(17) . ?
 F004 C00W 1.365(2) . ?
 F005 C00W 1.359(2) . ?
 F006 C014 1.358(2) . ?
 F007 C014 1.354(2) . ?
 F008 C00W 1.354(2) . ?
 F009 C014 1.365(2) . ?
 F00A C01D 1.358(2) . ?
 F00B C01D 1.367(2) . ?
 F00C C01D 1.367(2) . ?
 F00D C01E 1.365(3) . ?
 F00E C01E 1.362(2) . ?
 F00F C01E 1.356(2) . ?
 C00H C00J 1.400(2) . ?
 C00H C00Q 1.399(2) . ?
 C00I C00M 1.393(3) . ?
 C00I C013 1.388(3) . ?
 C00I H00I 0.87(3) . ?
 C00J C00X 1.398(3) . ?
 C00J H00J 1.04(3) . ?
 C00K C00L 1.391(2) . ?
 C00K C01C 1.398(3) . ?
 C00K H00K 0.98(3) . ?
 C00L C01H 1.400(2) . ?
 C00M C00T 1.397(2) . ?
 C00M H00M 0.92(3) . ?
 C00N C00P 1.400(2) . ?
 C00N C01A 1.400(2) . ?
 C00O C00P 1.393(3) . ?
 C00O C00R 1.393(3) . ?
 C00O H00O 0.98(3) . ?
 C00P H00P 0.90(3) . ?
 C00Q C018 1.390(3) . ?
 C00Q H00Q 0.98(3) . ?
 C00R C011 1.386(3) . ?
 C00R H00R 0.99(4) . ?
 C00S C01F 1.390(3) . ?
 C00S C01H 1.392(3) . ?
 C00S H00S 1.05(3) . ?
 C00T C012 1.398(2) . ?
 C00U C00V 1.398(3) . ?
 C00U C00Y 1.404(2) . ?
 C00U H00U 0.97(3) . ?
 C00V C017 1.393(3) . ?
 C00V H00V 0.98(3) . ?
 C00X C00Z 1.395(3) . ?
 C00X H00X 0.94(3) . ?
 C00Y C019 1.398(2) . ?
 C00Z C018 1.389(3) . ?
 C00Z H00Z 1.03(3) . ?
 C010 C016 1.395(3) . ?
 C010 C01G 1.402(3) . ?
 C011 C01A 1.395(3) . ?
 C011 H011 0.94(3) . ?
 C012 C01J 1.394(3) . ?
 C012 H012 0.94(4) . ?
 C013 C01J 1.395(3) . ?
 C013 H013 1.03(3) . ?
 C015 C01B 1.397(3) . ?
 C015 C01K 1.383(3) . ?
 C015 H015 1.01(4) . ?
 C016 C01K 1.400(3) . ?
 C016 H016 0.89(4) . ?
 C017 C01I 1.386(3) . ?
 C017 H017 0.86(5) . ?
 C018 H018 0.95(3) . ?
 C019 C01I 1.392(3) . ?
 C019 H019 0.89(3) . ?
 C01A H01A 0.95(4) . ?
 C01B C01G 1.391(3) . ?
 C01B H01B 0.93(3) . ?
 C01C C01F 1.391(3) . ?
 C01C H01C 1.01(3) . ?
 C01F H01F 0.94(3) . ?
 C01G H01G 0.99(3) . ?
 C01H H01H 0.89(3) . ?
 C01I H01I 0.93(3) . ?
 C01J H01J 1.03(3) . ?
 C01K H01K 0.95(4) . ?

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
 C014 Cu01 C00W 91.28(7) . . ?
 C014 Cu01 C01D 170.53(8) . . ?
 C014 Cu01 C01E 89.87(8) . . ?
 C01D Cu01 C00W 90.61(8) . . ?
 C01D Cu01 C01E 90.90(9) . . ?
 C01E Cu01 C00W 163.88(8) . . ?
 N00G P002 C00L 111.74(8) . . ?
 N00G P002 C00N 116.44(8) . . ?
 N00G P002 C00T 107.25(8) . . ?
 C00N P002 C00L 107.83(8) . . ?
 C00N P002 C00T 108.06(8) . . ?
 C00T P002 C00L 104.85(8) . . ?
 N00G P003 C00H 114.78(8) . . ?
 N00G P003 C00Y 108.70(8) . . ?
 N00G P003 C010 111.25(9) . . ?
 C00H P003 C00Y 109.08(8) . . ?
 C00H P003 C010 108.90(8) . . ?
 C010 P003 C00Y 103.51(8) . . ?
 P003 N00G P002 136.78(10) . . ?
 C00J C00H P003 120.63(13) . . ?
 C00Q C00H P003 118.78(13) . . ?
 C00Q C00H C00J 120.23(16) . . ?
 C00M C00I H00I 120.9(19) . . ?
 C013 C00I C00M 119.82(17) . . ?
 C013 C00I H00I 119.0(19) . . ?
 C00H C00J H00J 119.6(16) . . ?
 C00X C00J C00H 119.39(17) . . ?
 C00X C00J H00J 120.5(16) . . ?
 C00L C00K C01C 119.83(17) . . ?
 C00L C00K H00K 121.7(16) . . ?
 C01C C00K H00K 118.4(16) . . ?
 C00K C00L P002 119.01(13) . . ?
 C00K C00L C01H 119.98(16) . . ?
 C01H C00L P002 120.81(13) . . ?
 C00I C00M C00T 119.70(16) . . ?
 C00I C00M H00M 120.0(19) . . ?
 C00T C00M H00M 119.7(19) . . ?
 C00P C00N P002 121.61(13) . . ?
 C01A C00N P002 118.24(13) . . ?
 C01A C00N C00P 120.01(15) . . ?
 C00P C00O C00R 119.75(17) . . ?
 C00P C00O H00O 120.3(18) . . ?
 C00R C00O H00O 120.0(18) . . ?
 C00N C00P H00P 124(2) . . ?
 C00O C00P C00N 119.85(17) . . ?
 C00O C00P H00P 116(2) . . ?
 C00H C00Q H00Q 121(2) . . ?
 C018 C00Q C00H 120.05(17) . . ?
 C018 C00Q H00Q 118(2) . . ?
 C00O C00R H00R 122(2) . . ?
 C011 C00R C00O 120.68(17) . . ?
 C011 C00R H00R 117(2) . . ?
 C01F C00S C01H 120.19(18) . . ?
 C01F C00S H00S 123.4(19) . . ?
 C01H C00S H00S 116.4(19) . . ?
 C00M C00T P002 118.74(13) . . ?
 C00M C00T C012 120.44(15) . . ?
 C012 C00T P002 120.54(13) . . ?
 C00V C00U C00Y 119.61(17) . . ?
 C00V C00U H00U 119.6(17) . . ?
 C00Y C00U H00U 120.7(17) . . ?
 C00U C00V H00V 123.0(18) . . ?
 C017 C00V C00U 119.67(18) . . ?
 C017 C00V H00V 117.3(18) . . ?
 F004 C00W Cu01 111.64(12) . . ?
 F005 C00W Cu01 113.51(12) . . ?
 F005 C00W F004 103.30(14) . . ?
 F008 C00W Cu01 116.27(12) . . ?
 F008 C00W F004 105.58(14) . . ?
 F008 C00W F005 105.41(14) . . ?
 C00J C00X H00X 116.5(19) . . ?
 C00Z C00X C00J 119.91(17) . . ?
 C00Z C00X H00X 123.5(19) . . ?
 C00U C00Y P003 118.25(13) . . ?
 C019 C00Y P003 120.91(13) . . ?
 C019 C00Y C00U 120.11(16) . . ?
 C00X C00Z H00Z 118.3(18) . . ?
 C018 C00Z C00X 120.67(17) . . ?
 C018 C00Z H00Z 121.0(18) . . ?
 C016 C010 P003 119.23(14) . . ?
 C016 C010 C01G 120.14(17) . . ?
 C01G C010 P003 120.26(13) . . ?
 C00R C011 C01A 119.98(17) . . ?
 C00R C011 H011 116.8(17) . . ?
 C01A C011 H011 123.2(17) . . ?
 C00T C012 H012 118(2) . . ?
 C01J C012 C00T 119.57(16) . . ?
 C01J C012 H012 122(2) . . ?
 C00I C013 C01J 120.75(17) . . ?
 C00I C013 H013 120.6(16) . . ?
 C01J C013 H013 118.5(16) . . ?
 F006 C014 Cu01 114.60(12) . . ?
 F006 C014 F009 103.50(14) . . ?
 F007 C014 Cu01 113.46(12) . . ?
 F007 C014 F006 105.32(15) . . ?
 F007 C014 F009 105.91(15) . . ?
 F009 C014 Cu01 113.11(12) . . ?
 C01B C015 H015 125(2) . . ?
 C01K C015 C01B 120.22(18) . . ?
 C01K C015 H015 114(2) . . ?
 C010 C016 C01K 119.39(19) . . ?
 C010 C016 H016 128(3) . . ?
 C01K C016 H016 112(3) . . ?
 C00V C017 H017 119(3) . . ?
 C01I C017 C00V 120.76(18) . . ?
 C01I C017 H017 120(3) . . ?
 C00Q C018 H018 123(2) . . ?
 C00Z C018 C00Q 119.75(17) . . ?
 C00Z C018 H018 117(2) . . ?
 C00Y C019 H019 116(2) . . ?
 C01I C019 C00Y 119.81(17) . . ?
 C01I C019 H019 124(2) . . ?
 C00N C01A H01A 119(2) . . ?
 C011 C01A C00N 119.72(16) . . ?
 C011 C01A H01A 121(2) . . ?
 C015 C01B H01B 118(2) . . ?
 C01G C01B C015 119.85(19) . . ?
 C01G C01B H01B 122(2) . . ?
 C00K C01C H01C 124.8(18) . . ?
 C01F C01C C00K 120.11(17) . . ?
 C01F C01C H01C 115.0(17) . . ?
 F00A C01D Cu01 114.52(13) . . ?
 F00A C01D F00B 104.95(16) . . ?
 F00A C01D F00C 105.58(16) . . ?
 F00B C01D Cu01 115.07(13) . . ?
 F00C C01D Cu01 112.63(13) . . ?
 F00C C01D F00B 102.93(16) . . ?
 F00D C01E Cu01 113.08(13) . . ?
 F00E C01E Cu01 113.44(14) . . ?
 F00E C01E F00D 103.17(16) . . ?
 F00F C01E Cu01 114.94(14) . . ?
 F00F C01E F00D 105.71(16) . . ?
 F00F C01E F00E 105.43(16) . . ?
 C00S C01F C01C 120.03(17) . . ?
 C00S C01F H01F 118(2) . . ?
 C01C C01F H01F 122(2) . . ?
 C010 C01G H01G 116.1(18) . . ?
 C01B C01G C010 119.94(18) . . ?
 C01B C01G H01G 123.8(18) . . ?
 C00L C01H H01H 122(2) . . ?
 C00S C01H C00L 119.86(17) . . ?
 C00S C01H H01H 119(2) . . ?
 C017 C01I C019 120.03(18) . . ?
 C017 C01I H01I 123(2) . . ?
 C019 C01I H01I 117(2) . . ?
 C012 C01J C013 119.72(17) . . ?
 C012 C01J H01J 119.9(17) . . ?
 C013 C01J H01J 120.3(17) . . ?
 C015 C01K C016 120.45(19) . . ?
 C015 C01K H01K 119(2) . . ?
 C016 C01K H01K 119(2) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 P002 C00L C01H C00S 175.62(15) . . . . ?
 P002 C00N C00P C00O 176.95(14) . . . . ?
 P002 C00N C01A C011 -176.64(15) . . . . ?
 P002 C00T C012 C01J -173.29(15) . . . . ?
 P003 C00H C00J C00X 173.65(14) . . . . ?
 P003 C00H C00Q C018 -173.78(14) . . . . ?
 P003 C00Y C019 C01I -170.45(15) . . . . ?
 P003 C010 C016 C01K -173.72(16) . . . . ?
 P003 C010 C01G C01B 174.25(15) . . . . ?
 N00G P002 C00L C00K -9.07(17) . . . . ?
 N00G P002 C00L C01H 176.02(15) . . . . ?
 N00G P002 C00N C00P -103.27(16) . . . . ?
 N00G P002 C00N C01A 72.42(16) . . . . ?
 N00G P002 C00T C00M 16.45(17) . . . . ?
 N00G P002 C00T C012 -169.70(14) . . . . ?
 N00G P003 C00H C00J -92.00(15) . . . . ?
 N00G P003 C00H C00Q 81.07(16) . . . . ?
 N00G P003 C00Y C00U 27.57(16) . . . . ?
 N00G P003 C00Y C019 -162.25(15) . . . . ?
 N00G P003 C010 C016 -17.41(17) . . . . ?
 N00G P003 C010 C01G 169.62(14) . . . . ?
 C00H P003 N00G P002 14.82(19) . . . . ?
 C00H P003 C00Y C00U 153.40(14) . . . . ?
 C00H P003 C00Y C019 -36.43(17) . . . . ?
 C00H P003 C010 C016 -144.89(15) . . . . ?
 C00H P003 C010 C01G 42.14(17) . . . . ?
 C00H C00J C00X C00Z 0.0(3) . . . . ?
 C00H C00Q C018 C00Z 0.0(3) . . . . ?
 C00I C00M C00T P002 174.12(15) . . . . ?
 C00I C00M C00T C012 0.3(3) . . . . ?
 C00I C013 C01J C012 0.1(3) . . . . ?
 C00J C00H C00Q C018 -0.7(3) . . . . ?
 C00J C00X C00Z C018 -0.7(3) . . . . ?
 C00K C00L C01H C00S 0.8(3) . . . . ?
 C00K C01C C01F C00S 0.3(3) . . . . ?
 C00L P002 N00G P003 -97.00(16) . . . . ?
 C00L P002 C00N C00P 23.20(17) . . . . ?
 C00L P002 C00N C01A -161.11(14) . . . . ?
 C00L P002 C00T C00M -102.47(15) . . . . ?
 C00L P002 C00T C012 71.38(16) . . . . ?
 C00L C00K C01C C01F -0.4(3) . . . . ?
 C00M C00I C013 C01J 0.6(3) . . . . ?
 C00M C00T C012 C01J 0.4(3) . . . . ?
 C00N P002 N00G P003 27.50(19) . . . . ?
 C00N P002 C00L C00K -138.25(14) . . . . ?
 C00N P002 C00L C01H 46.85(17) . . . . ?
 C00N P002 C00T C00M 142.72(14) . . . . ?
 C00N P002 C00T C012 -43.43(16) . . . . ?
 C00O C00R C011 C01A 0.5(3) . . . . ?
 C00P C00N C01A C011 -0.9(3) . . . . ?
 C00P C00O C00R C011 0.0(3) . . . . ?
 C00Q C00H C00J C00X 0.7(3) . . . . ?
 C00R C00O C00P C00N -0.9(3) . . . . ?
 C00R C011 C01A C00N 0.0(3) . . . . ?
 C00T P002 N00G P003 148.62(15) . . . . ?
 C00T P002 C00L C00K 106.78(15) . . . . ?
 C00T P002 C00L C01H -68.12(16) . . . . ?
 C00T P002 C00N C00P 136.03(15) . . . . ?
 C00T P002 C00N C01A -48.27(16) . . . . ?
 C00T C012 C01J C013 -0.6(3) . . . . ?
 C00U C00V C017 C01I 0.5(3) . . . . ?
 C00U C00Y C019 C01I -0.5(3) . . . . ?
 C00V C00U C00Y P003 170.39(16) . . . . ?
 C00V C00U C00Y C019 0.1(3) . . . . ?
 C00V C017 C01I C019 -0.9(3) . . . . ?
 C00X C00Z C018 C00Q 0.7(3) . . . . ?
 C00Y P003 N00G P002 137.25(15) . . . . ?
 C00Y P003 C00H C00J 145.76(14) . . . . ?
 C00Y P003 C00H C00Q -41.17(16) . . . . ?
 C00Y P003 C010 C016 99.16(15) . . . . ?
 C00Y P003 C010 C01G -73.81(16) . . . . ?
 C00Y C00U C00V C017 -0.2(3) . . . . ?
 C00Y C019 C01I C017 0.8(3) . . . . ?
 C010 P003 N00G P002 -109.40(16) . . . . ?
 C010 P003 C00H C00J 33.45(16) . . . . ?
 C010 P003 C00H C00Q -153.48(13) . . . . ?
 C010 P003 C00Y C00U -90.78(15) . . . . ?
 C010 P003 C00Y C019 79.39(16) . . . . ?
 C010 C016 C01K C015 -0.1(3) . . . . ?
 C013 C00I C00M C00T -0.8(3) . . . . ?
 C015 C01B C01G C010 -1.1(3) . . . . ?
 C016 C010 C01G C01B 1.3(3) . . . . ?
 C01A C00N C00P C00O 1.3(3) . . . . ?
 C01B C015 C01K C016 0.3(3) . . . . ?
 C01C C00K C00L P002 -175.12(15) . . . . ?
 C01C C00K C00L C01H -0.2(3) . . . . ?
 C01F C00S C01H C00L -0.8(3) . . . . ?
 C01G C010 C016 C01K -0.7(3) . . . . ?
 C01H C00S C01F C01C 0.3(3) . . . . ?
 C01K C015 C01B C01G 0.3(3) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
