 
data_p3cucf3_m
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C55 H45 Cu F3 P3' 
_chemical_formula_weight          919.36

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'  -0.0001   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'   0.2469   0.4709
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0038   0.0031
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.0349   0.0309
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            143
_space_group_name_H-M_alt         'P 3'
_space_group_name_Hall            'P 3'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 
_cell_length_a                    18.9056(7)
_cell_length_b                    18.9056(7)
_cell_length_c                    10.6363(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      3292.3(3)
_cell_formula_units_Z             3
_cell_measurement_temperature     77(2)
_cell_measurement_reflns_used     9582
_cell_measurement_theta_min       2.17
_cell_measurement_theta_max       21.12
 
_exptl_crystal_description        'plate'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.391          
_exptl_crystal_F_000              1428
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.130
_exptl_crystal_size_mid           0.120
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     0.161
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       77(2)
_diffrn_radiation_wavelength      0.41328
_diffrn_radiation_type            'synchrotron'
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             341618
_diffrn_reflns_av_unetI/netI      0.1368
_diffrn_reflns_av_R_equivalents   0.1222
_diffrn_reflns_limit_h_min        -43
_diffrn_reflns_limit_h_max        45
_diffrn_reflns_limit_k_min        -44
_diffrn_reflns_limit_k_max        43
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          0.723
_diffrn_reflns_theta_max          29.465
_diffrn_reflns_theta_full         14.357
_diffrn_measured_fraction_theta_max   0.940
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.940
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.852
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              52844
_reflns_number_gt                 26146
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.812
_reflns_Friedel_fraction_max      0.763
_reflns_Friedel_fraction_full     0.994
 
_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.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef        0.0180(11)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Flack x determined using 10050 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.136(9)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          52844
_refine_ls_number_parameters      560
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0916
_refine_ls_R_factor_gt            0.0441
_refine_ls_wR_factor_ref          0.0981
_refine_ls_wR_factor_gt           0.0929
_refine_ls_goodness_of_fit_ref    0.794
_refine_ls_restrained_S_all       0.794
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.000000 0.000000 0.73577(2) 0.01085(4) Uani 1 3 d S T P . .
Cu02 Cu 0.333333 0.666667 0.52144(2) 0.01192(4) Uani 1 3 d S T P . .
Cu03 Cu 0.666667 0.333333 0.03103(2) 0.01047(4) Uani 1 3 d S T P . .
P004 P 0.54366(2) 0.31769(2) 0.11102(3) 0.01101(5) Uani 1 1 d . . . . .
P005 P -0.03646(2) 0.09169(2) 0.81951(3) 0.01112(5) Uani 1 1 d . . . . .
P006 P 0.24125(2) 0.53602(2) 0.44104(3) 0.01198(5) Uani 1 1 d . . . . .
F007 F 0.71802(6) 0.31028(6) -0.21929(8) 0.01896(15) Uani 1 1 d . . . . .
F008 F 0.32932(6) 0.59866(6) 0.77126(9) 0.02218(17) Uani 1 1 d . . . . .
F009 F 0.04029(6) -0.03593(6) 0.48658(8) 0.01995(16) Uani 1 1 d . . . . .
C00A C 0.333333 0.666667 0.7135(2) 0.0153(3) Uani 1 3 d S T P . .
C00B C 0.55193(7) 0.36393(7) 0.26563(11) 0.01272(18) Uani 1 1 d . . . . .
C00C C 0.12779(8) 0.52790(8) 0.26158(13) 0.0168(2) Uani 1 1 d . . . . .
H00C H 0.092758 0.519903 0.330745 0.020 Uiso 1 1 calc R U . . .
C00D C 0.56472(8) 0.44323(8) 0.27637(13) 0.01547(19) Uani 1 1 d . . . . .
H00D H 0.560959 0.470520 0.203875 0.019 Uiso 1 1 calc R U . . .
C00E C -0.16342(8) 0.02150(8) 0.99591(13) 0.0156(2) Uani 1 1 d . . . . .
H00E H -0.198871 0.006425 0.925360 0.019 Uiso 1 1 calc R U . . .
C00F C 0.58299(9) 0.48262(9) 0.39291(14) 0.0192(2) Uani 1 1 d . . . . .
H00F H 0.592011 0.536644 0.399259 0.023 Uiso 1 1 calc R U . . .
C00G C 0.25402(8) 0.54433(8) 0.17824(13) 0.0168(2) Uani 1 1 d . . . . .
H00G H 0.305449 0.547872 0.190842 0.020 Uiso 1 1 calc R U . . .
C00H C 0.28941(8) 0.47265(8) 0.43163(12) 0.01387(18) Uani 1 1 d . . . . .
C00I C 0.20312(8) 0.53258(7) 0.28191(12) 0.01391(18) Uani 1 1 d . . . . .
C00J C 0.45583(9) 0.15617(9) 0.03822(14) 0.0182(2) Uani 1 1 d . . . . .
H00J H 0.492632 0.174933 -0.030826 0.022 Uiso 1 1 calc R U . . .
C00K C 0.22960(9) 0.55083(9) 0.05694(14) 0.0201(2) Uani 1 1 d . . . . .
H00K H 0.264193 0.558406 -0.012658 0.024 Uiso 1 1 calc R U . . .
C00L C 0.15453(9) 0.54620(9) 0.03802(14) 0.0211(2) Uani 1 1 d . . . . .
H00L H 0.137886 0.550713 -0.044444 0.025 Uiso 1 1 calc R U . . .
C00M C -0.19587(9) -0.00398(9) 1.11641(13) 0.0184(2) Uani 1 1 d . . . . .
H00M H -0.253258 -0.037074 1.126987 0.022 Uiso 1 1 calc R U . . .
C00N C 0.34726(8) 0.48645(8) 0.52389(13) 0.0163(2) Uani 1 1 d . . . . .
H00N H 0.358886 0.526281 0.587147 0.020 Uiso 1 1 calc R U . . .
C00O C -0.10873(8) 0.11390(8) 0.73772(12) 0.01393(18) Uani 1 1 d . . . . .
C00P C 0.48953(7) 0.35688(8) 0.01680(12) 0.01303(18) Uani 1 1 d . . . . .
C00Q C -0.07872(8) 0.06922(8) 0.97886(12) 0.01336(18) Uani 1 1 d . . . . .
C00R C 0.52182(8) 0.39482(9) -0.09830(13) 0.0169(2) Uani 1 1 d . . . . .
H00R H 0.572502 0.401460 -0.126349 0.020 Uiso 1 1 calc R U . . .
C00S C 0.38825(9) 0.44223(9) 0.52408(14) 0.0197(2) Uani 1 1 d . . . . .
H00S H 0.428414 0.452895 0.586337 0.024 Uiso 1 1 calc R U . . .
C00T C 0.18646(9) 0.35387(9) 0.81677(17) 0.0234(3) Uani 1 1 d . . . . .
H00T H 0.232286 0.407557 0.813784 0.028 Uiso 1 1 calc R U . . .
C00U C 0.48023(10) 0.42305(11) -0.17241(14) 0.0222(3) Uani 1 1 d . . . . .
H00U H 0.503218 0.449699 -0.249870 0.027 Uiso 1 1 calc R U . . .
C00V C -0.14502(9) 0.01862(9) 1.22070(13) 0.0191(2) Uani 1 1 d . . . . .
H00V H -0.167497 0.002072 1.302498 0.023 Uiso 1 1 calc R U . . .
C00W C 0.37060(9) 0.38289(9) 0.43392(14) 0.0188(2) Uani 1 1 d . . . . .
H00W H 0.399311 0.353583 0.433043 0.023 Uiso 1 1 calc R U . . .
C00X C 0.17487(9) 0.29834(9) 0.72296(15) 0.0213(2) Uani 1 1 d . . . . .
H00X H 0.212437 0.314219 0.655092 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.10381(9) 0.53493(10) 0.14035(15) 0.0214(2) Uani 1 1 d . . . . .
H00Y H 0.052696 0.532016 0.127431 0.026 Uiso 1 1 calc R U . . .
C00Z C -0.12393(9) 0.09578(9) 0.61007(13) 0.0176(2) Uani 1 1 d . . . . .
H00Z H -0.099661 0.068890 0.567976 0.021 Uiso 1 1 calc R U . . .
C010 C 0.05195(8) 0.19552(8) 0.82640(12) 0.01363(19) Uani 1 1 d . . . . .
C011 C 0.40563(9) 0.41247(10) -0.13373(14) 0.0208(2) Uani 1 1 d . . . . .
H011 H 0.377273 0.431443 -0.184738 0.025 Uiso 1 1 calc R U . . .
C012 C 0.10816(8) 0.21909(9) 0.72772(14) 0.0178(2) Uani 1 1 d . . . . .
H012 H 0.100904 0.181012 0.663667 0.021 Uiso 1 1 calc R U . . .
C013 C -0.06093(9) 0.06566(9) 1.20459(13) 0.0182(2) Uani 1 1 d . . . . .
H013 H -0.025818 0.081173 1.275611 0.022 Uiso 1 1 calc R U . . .
C014 C 0.34271(10) 0.04610(9) 0.14630(16) 0.0251(3) Uani 1 1 d . . . . .
H014 H 0.303645 -0.010374 0.153416 0.030 Uiso 1 1 calc R U . . .
C015 C 0.46153(8) 0.21151(8) 0.13009(12) 0.01365(18) Uani 1 1 d . . . . .
C016 C -0.02803(8) 0.09009(8) 1.08472(13) 0.0158(2) Uani 1 1 d . . . . .
H016 H 0.029549 0.121327 1.074556 0.019 Uiso 1 1 calc R U . . .
C017 C 0.57379(8) 0.36316(9) 0.49026(12) 0.0177(2) Uani 1 1 d . . . . .
H017 H 0.575850 0.335362 0.563346 0.021 Uiso 1 1 calc R U . . .
C018 C 0.39705(10) 0.07405(9) 0.04648(16) 0.0236(3) Uani 1 1 d . . . . .
H018 H 0.394088 0.036984 -0.016404 0.028 Uiso 1 1 calc R U . . .
C019 C 0.55656(8) 0.32416(8) 0.37401(12) 0.01444(19) Uani 1 1 d . . . . .
H019 H 0.547893 0.270248 0.368049 0.017 Uiso 1 1 calc R U . . .
C01A C -0.17429(10) 0.11667(10) 0.54370(14) 0.0217(3) Uani 1 1 d . . . . .
H01A H -0.184077 0.104183 0.456709 0.026 Uiso 1 1 calc R U . . .
C01B C -0.21033(10) 0.15584(10) 0.60460(16) 0.0233(3) Uani 1 1 d . . . . .
H01B H -0.244661 0.170187 0.559339 0.028 Uiso 1 1 calc R U . . .
C01C C 0.37241(9) 0.37401(10) -0.02006(15) 0.0220(3) Uani 1 1 d . . . . .
H01C H 0.321250 0.366683 0.006810 0.026 Uiso 1 1 calc R U . . .
C01D C 0.31085(9) 0.36652(9) 0.34501(16) 0.0219(3) Uani 1 1 d . . . . .
H01D H 0.297144 0.324296 0.285175 0.026 Uiso 1 1 calc R U . . .
C01E C -0.19587(9) 0.17390(9) 0.73209(15) 0.0210(2) Uani 1 1 d . . . . .
H01E H -0.220913 0.200104 0.773940 0.025 Uiso 1 1 calc R U . . .
C01F C 0.14815(8) 0.46584(8) 0.52768(12) 0.01479(19) Uani 1 1 d . . . . .
C01G C 0.41393(9) 0.34619(10) 0.05453(14) 0.0211(3) Uani 1 1 d . . . . .
H01G H 0.390679 0.319643 0.131946 0.025 Uiso 1 1 calc R U . . .
C01H C 0.40443(8) 0.18316(8) 0.22769(13) 0.0179(2) Uani 1 1 d . . . . .
H01H H 0.405804 0.220361 0.289022 0.021 Uiso 1 1 calc R U . . .
C01I C 0.13554(8) 0.48577(9) 0.64894(13) 0.0174(2) Uani 1 1 d . . . . .
H01I H 0.174205 0.536630 0.684917 0.021 Uiso 1 1 calc R U . . .
C01J C 0.09103(9) 0.38969(9) 0.47793(14) 0.0205(2) Uani 1 1 d . . . . .
H01J H 0.098995 0.374858 0.396020 0.025 Uiso 1 1 calc R U . . .
C01K C -0.14497(9) 0.15384(9) 0.79869(14) 0.0174(2) Uani 1 1 d . . . . .
H01K H -0.134708 0.167134 0.885389 0.021 Uiso 1 1 calc R U . . .
C01L C 0.06648(9) 0.43144(10) 0.71772(15) 0.0222(3) Uani 1 1 d . . . . .
H01L H 0.057956 0.445889 0.799573 0.027 Uiso 1 1 calc R U . . .
C01M C 0.02288(10) 0.33569(10) 0.54718(16) 0.0254(3) Uani 1 1 d . . . . .
H01M H -0.015359 0.284227 0.512433 0.031 Uiso 1 1 calc R U . . .
C01N C 0.58800(9) 0.44266(10) 0.50003(14) 0.0201(2) Uani 1 1 d . . . . .
H01N H 0.601043 0.469569 0.579152 0.024 Uiso 1 1 calc R U . . .
C01O C 0.27057(9) 0.41138(9) 0.34237(15) 0.0196(2) Uani 1 1 d . . . . .
H01O H 0.230364 0.400337 0.280008 0.024 Uiso 1 1 calc R U . . .
C01P C 0.01042(9) 0.35654(10) 0.66679(16) 0.0247(3) Uani 1 1 d . . . . .
H01P H -0.036423 0.319598 0.713698 0.030 Uiso 1 1 calc R U . . .
C01Q C 0.13102(9) 0.33102(9) 0.91536(16) 0.0215(3) Uani 1 1 d . . . . .
H01Q H 0.139199 0.369050 0.980005 0.026 Uiso 1 1 calc R U . . .
C01R C 0.34547(9) 0.10073(9) 0.23573(15) 0.0223(3) Uani 1 1 d . . . . .
H01R H 0.307082 0.081927 0.302697 0.027 Uiso 1 1 calc R U . . .
C01S C 0.666667 0.333333 -0.1603(2) 0.0144(3) Uani 1 3 d S T P . .
C01T C 0.000000 0.000000 0.5452(2) 0.0139(3) Uani 1 3 d S T P . .
C01U C 0.06348(8) 0.25246(8) 0.91962(14) 0.0170(2) Uani 1 1 d . . . . .
H01U H 0.025085 0.237529 0.986153 0.020 Uiso 1 1 calc R U . . .
 
 
_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 C01T 2.027(2) . ?
Cu01 P005 2.3385(3) . ?
Cu01 P005 2.3385(3) 3 ?
Cu01 P005 2.3385(3) 2 ?
Cu02 C00A 2.042(2) . ?
Cu02 P006 2.3586(4) 3_565 ?
Cu02 P006 2.3586(3) . ?
Cu02 P006 2.3586(4) 2_665 ?
Cu03 C01S 2.035(2) . ?
Cu03 P004 2.3521(3) 2_655 ?
Cu03 P004 2.3520(3) 3_665 ?
Cu03 P004 2.3520(3) . ?
P004 C00B 1.8320(13) . ?
P004 C00P 1.8325(12) . ?
P004 C015 1.8343(13) . ?
P005 C00Q 1.8309(13) . ?
P005 C010 1.8360(13) . ?
P005 C00O 1.8367(13) . ?
P006 C00I 1.8280(13) . ?
P006 C00H 1.8343(13) . ?
P006 C01F 1.8364(13) . ?
F007 C01S 1.3964(13) . ?
F008 C00A 1.3926(14) . ?
F009 C01T 1.3958(13) . ?
C00B C00D 1.3988(18) . ?
C00B C019 1.4028(17) . ?
C00C C00Y 1.395(2) . ?
C00C C00I 1.3990(18) . ?
C00C H00C 0.9500 . ?
C00D C00F 1.398(2) . ?
C00D H00D 0.9500 . ?
C00E C00M 1.3984(19) . ?
C00E C00Q 1.4023(18) . ?
C00E H00E 0.9500 . ?
C00F C01N 1.396(2) . ?
C00F H00F 0.9500 . ?
C00G C00K 1.396(2) . ?
C00G C00I 1.4062(19) . ?
C00G H00G 0.9500 . ?
C00H C00N 1.3935(18) . ?
C00H C01O 1.3990(19) . ?
C00J C018 1.388(2) . ?
C00J C015 1.3958(19) . ?
C00J H00J 0.9500 . ?
C00K C00L 1.392(2) . ?
C00K H00K 0.9500 . ?
C00L C00Y 1.395(2) . ?
C00L H00L 0.9500 . ?
C00M C00V 1.388(2) . ?
C00M H00M 0.9500 . ?
C00N C00S 1.3955(19) . ?
C00N H00N 0.9500 . ?
C00O C00Z 1.3946(19) . ?
C00O C01K 1.4063(18) . ?
C00P C00R 1.3958(18) . ?
C00P C01G 1.3986(18) . ?
C00Q C016 1.4012(18) . ?
C00R C00U 1.3944(19) . ?
C00R H00R 0.9500 . ?
C00S C00W 1.384(2) . ?
C00S H00S 0.9500 . ?
C00T C00X 1.384(2) . ?
C00T C01Q 1.390(2) . ?
C00T H00T 0.9500 . ?
C00U C011 1.384(2) . ?
C00U H00U 0.9500 . ?
C00V C013 1.391(2) . ?
C00V H00V 0.9500 . ?
C00W C01D 1.384(2) . ?
C00W H00W 0.9500 . ?
C00X C012 1.396(2) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z C01A 1.3917(19) . ?
C00Z H00Z 0.9500 . ?
C010 C01U 1.3982(19) . ?
C010 C012 1.3984(19) . ?
C011 C01C 1.389(2) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 C016 1.392(2) . ?
C013 H013 0.9500 . ?
C014 C018 1.385(3) . ?
C014 C01R 1.386(2) . ?
C014 H014 0.9500 . ?
C015 C01H 1.3971(19) . ?
C016 H016 0.9500 . ?
C017 C01N 1.392(2) . ?
C017 C019 1.3924(19) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A C01B 1.392(2) . ?
C01A H01A 0.9500 . ?
C01B C01E 1.392(2) . ?
C01B H01B 0.9500 . ?
C01C C01G 1.391(2) . ?
C01C H01C 0.9500 . ?
C01D C01O 1.395(2) . ?
C01D H01D 0.9500 . ?
C01E C01K 1.3915(19) . ?
C01E H01E 0.9500 . ?
C01F C01I 1.3971(19) . ?
C01F C01J 1.4015(19) . ?
C01G H01G 0.9500 . ?
C01H C01R 1.393(2) . ?
C01H H01H 0.9500 . ?
C01I C01L 1.3978(19) . ?
C01I H01I 0.9500 . ?
C01J C01M 1.389(2) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L C01P 1.386(2) . ?
C01L H01L 0.9500 . ?
C01M C01P 1.386(3) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q C01U 1.394(2) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01U H01U 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
C01T Cu01 P005 112.388(10) . . ?
C01T Cu01 P005 112.388(10) . 3 ?
P005 Cu01 P005 106.403(11) . 3 ?
C01T Cu01 P005 112.388(10) . 2 ?
P005 Cu01 P005 106.404(11) . 2 ?
P005 Cu01 P005 106.403(11) 3 2 ?
C00A Cu02 P006 111.260(10) . 3_565 ?
C00A Cu02 P006 111.260(10) . . ?
P006 Cu02 P006 107.624(11) 3_565 . ?
C00A Cu02 P006 111.260(10) . 2_665 ?
P006 Cu02 P006 107.624(11) 3_565 2_665 ?
P006 Cu02 P006 107.624(11) . 2_665 ?
C01S Cu03 P004 111.207(9) . 2_655 ?
C01S Cu03 P004 111.208(9) . 3_665 ?
P004 Cu03 P004 107.678(10) 2_655 3_665 ?
C01S Cu03 P004 111.207(9) . . ?
P004 Cu03 P004 107.682(10) 2_655 . ?
P004 Cu03 P004 107.683(10) 3_665 . ?
C00B P004 C00P 103.28(6) . . ?
C00B P004 C015 104.27(6) . . ?
C00P P004 C015 99.48(6) . . ?
C00B P004 Cu03 114.93(4) . . ?
C00P P004 Cu03 117.92(4) . . ?
C015 P004 Cu03 114.85(4) . . ?
C00Q P005 C010 105.64(6) . . ?
C00Q P005 C00O 101.73(6) . . ?
C010 P005 C00O 99.10(6) . . ?
C00Q P005 Cu01 115.89(4) . . ?
C010 P005 Cu01 111.07(4) . . ?
C00O P005 Cu01 121.18(4) . . ?
C00I P006 C00H 104.00(6) . . ?
C00I P006 C01F 102.74(6) . . ?
C00H P006 C01F 99.49(6) . . ?
C00I P006 Cu02 116.39(4) . . ?
C00H P006 Cu02 110.87(4) . . ?
C01F P006 Cu02 120.90(5) . . ?
F008 C00A F008 101.98(12) 3_565 2_665 ?
F008 C00A F008 101.98(12) 3_565 . ?
F008 C00A F008 101.99(12) 2_665 . ?
F008 C00A Cu02 116.20(10) 3_565 . ?
F008 C00A Cu02 116.20(10) 2_665 . ?
F008 C00A Cu02 116.20(10) . . ?
C00D C00B C019 118.93(12) . . ?
C00D C00B P004 120.83(9) . . ?
C019 C00B P004 119.68(9) . . ?
C00Y C00C C00I 120.39(13) . . ?
C00Y C00C H00C 119.8 . . ?
C00I C00C H00C 119.8 . . ?
C00F C00D C00B 120.52(12) . . ?
C00F C00D H00D 119.7 . . ?
C00B C00D H00D 119.7 . . ?
C00M C00E C00Q 120.22(12) . . ?
C00M C00E H00E 119.9 . . ?
C00Q C00E H00E 119.9 . . ?
C01N C00F C00D 120.06(13) . . ?
C01N C00F H00F 120.0 . . ?
C00D C00F H00F 120.0 . . ?
C00K C00G C00I 120.54(13) . . ?
C00K C00G H00G 119.7 . . ?
C00I C00G H00G 119.7 . . ?
C00N C00H C01O 118.94(12) . . ?
C00N C00H P006 116.02(10) . . ?
C01O C00H P006 125.01(10) . . ?
C00C C00I C00G 118.91(12) . . ?
C00C C00I P006 121.08(10) . . ?
C00G C00I P006 119.59(10) . . ?
C018 C00J C015 120.83(14) . . ?
C018 C00J H00J 119.6 . . ?
C015 C00J H00J 119.6 . . ?
C00L C00K C00G 119.97(14) . . ?
C00L C00K H00K 120.0 . . ?
C00G C00K H00K 120.0 . . ?
C00K C00L C00Y 119.88(13) . . ?
C00K C00L H00L 120.1 . . ?
C00Y C00L H00L 120.1 . . ?
C00V C00M C00E 120.62(13) . . ?
C00V C00M H00M 119.7 . . ?
C00E C00M H00M 119.7 . . ?
C00H C00N C00S 120.52(13) . . ?
C00H C00N H00N 119.7 . . ?
C00S C00N H00N 119.7 . . ?
C00Z C00O C01K 119.01(12) . . ?
C00Z C00O P005 119.37(10) . . ?
C01K C00O P005 121.48(10) . . ?
C00R C00P C01G 118.60(12) . . ?
C00R C00P P004 119.89(9) . . ?
C01G C00P P004 121.44(10) . . ?
C016 C00Q C00E 118.52(12) . . ?
C016 C00Q P005 121.39(10) . . ?
C00E C00Q P005 119.63(10) . . ?
C00U C00R C00P 120.48(12) . . ?
C00U C00R H00R 119.8 . . ?
C00P C00R H00R 119.8 . . ?
C00W C00S C00N 120.23(13) . . ?
C00W C00S H00S 119.9 . . ?
C00N C00S H00S 119.9 . . ?
C00X C00T C01Q 119.95(13) . . ?
C00X C00T H00T 120.0 . . ?
C01Q C00T H00T 120.0 . . ?
C011 C00U C00R 120.36(13) . . ?
C011 C00U H00U 119.8 . . ?
C00R C00U H00U 119.8 . . ?
C00M C00V C013 119.53(13) . . ?
C00M C00V H00V 120.2 . . ?
C013 C00V H00V 120.2 . . ?
C00S C00W C01D 119.59(13) . . ?
C00S C00W H00W 120.2 . . ?
C01D C00W H00W 120.2 . . ?
C00T C00X C012 120.23(14) . . ?
C00T C00X H00X 119.9 . . ?
C012 C00X H00X 119.9 . . ?
C00L C00Y C00C 120.30(13) . . ?
C00L C00Y H00Y 119.8 . . ?
C00C C00Y H00Y 119.9 . . ?
C01A C00Z C00O 120.68(13) . . ?
C01A C00Z H00Z 119.7 . . ?
C00O C00Z H00Z 119.7 . . ?
C01U C010 C012 119.06(12) . . ?
C01U C010 P005 124.02(10) . . ?
C012 C010 P005 116.82(10) . . ?
C00U C011 C01C 119.71(13) . . ?
C00U C011 H011 120.1 . . ?
C01C C011 H011 120.1 . . ?
C00X C012 C010 120.27(14) . . ?
C00X C012 H012 119.9 . . ?
C010 C012 H012 119.9 . . ?
C00V C013 C016 120.21(13) . . ?
C00V C013 H013 119.9 . . ?
C016 C013 H013 119.9 . . ?
C018 C014 C01R 119.82(14) . . ?
C018 C014 H014 120.1 . . ?
C01R C014 H014 120.1 . . ?
C00J C015 C01H 118.51(12) . . ?
C00J C015 P004 116.67(10) . . ?
C01H C015 P004 124.81(10) . . ?
C013 C016 C00Q 120.88(13) . . ?
C013 C016 H016 119.6 . . ?
C00Q C016 H016 119.6 . . ?
C01N C017 C019 120.39(13) . . ?
C01N C017 H017 119.8 . . ?
C019 C017 H017 119.8 . . ?
C014 C018 C00J 120.09(15) . . ?
C014 C018 H018 120.0 . . ?
C00J C018 H018 120.0 . . ?
C017 C019 C00B 120.44(12) . . ?
C017 C019 H019 119.8 . . ?
C00B C019 H019 119.8 . . ?
C01B C01A C00Z 120.10(14) . . ?
C01B C01A H01A 120.0 . . ?
C00Z C01A H01A 120.0 . . ?
C01A C01B C01E 119.70(13) . . ?
C01A C01B H01B 120.1 . . ?
C01E C01B H01B 120.1 . . ?
C011 C01C C01G 120.11(13) . . ?
C011 C01C H01C 119.9 . . ?
C01G C01C H01C 119.9 . . ?
C00W C01D C01O 120.68(13) . . ?
C00W C01D H01D 119.7 . . ?
C01O C01D H01D 119.7 . . ?
C01K C01E C01B 120.47(14) . . ?
C01K C01E H01E 119.8 . . ?
C01B C01E H01E 119.8 . . ?
C01I C01F C01J 118.54(12) . . ?
C01I C01F P006 119.97(10) . . ?
C01J C01F P006 121.37(11) . . ?
C01C C01G C00P 120.72(13) . . ?
C01C C01G H01G 119.6 . . ?
C00P C01G H01G 119.6 . . ?
C01R C01H C015 120.48(14) . . ?
C01R C01H H01H 119.8 . . ?
C015 C01H H01H 119.8 . . ?
C01F C01I C01L 120.51(14) . . ?
C01F C01I H01I 119.7 . . ?
C01L C01I H01I 119.7 . . ?
C01M C01J C01F 120.66(14) . . ?
C01M C01J H01J 119.7 . . ?
C01F C01J H01J 119.7 . . ?
C01E C01K C00O 120.04(13) . . ?
C01E C01K H01K 120.0 . . ?
C00O C01K H01K 120.0 . . ?
C01P C01L C01I 120.15(15) . . ?
C01P C01L H01L 119.9 . . ?
C01I C01L H01L 119.9 . . ?
C01P C01M C01J 120.31(15) . . ?
C01P C01M H01M 119.8 . . ?
C01J C01M H01M 119.8 . . ?
C017 C01N C00F 119.65(13) . . ?
C017 C01N H01N 120.2 . . ?
C00F C01N H01N 120.2 . . ?
C01D C01O C00H 119.95(13) . . ?
C01D C01O H01O 120.0 . . ?
C00H C01O H01O 120.0 . . ?
C01L C01P C01M 119.82(14) . . ?
C01L C01P H01P 120.1 . . ?
C01M C01P H01P 120.1 . . ?
C00T C01Q C01U 120.16(14) . . ?
C00T C01Q H01Q 119.9 . . ?
C01U C01Q H01Q 119.9 . . ?
C014 C01R C01H 120.17(15) . . ?
C014 C01R H01R 119.9 . . ?
C01H C01R H01R 119.9 . . ?
F007 C01S F007 101.35(11) . 3_665 ?
F007 C01S F007 101.34(11) . 2_655 ?
F007 C01S F007 101.34(11) 3_665 2_655 ?
F007 C01S Cu03 116.72(9) . . ?
F007 C01S Cu03 116.72(9) 3_665 . ?
F007 C01S Cu03 116.72(9) 2_655 . ?
F009 C01T F009 101.55(11) 3 2 ?
F009 C01T F009 101.55(11) 3 . ?
F009 C01T F009 101.55(11) 2 . ?
F009 C01T Cu01 116.55(9) 3 . ?
F009 C01T Cu01 116.55(9) 2 . ?
F009 C01T Cu01 116.55(9) . . ?
C01Q C01U C010 120.30(14) . . ?
C01Q C01U H01U 119.9 . . ?
C010 C01U H01U 119.9 . . ?
 
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
C00P P004 C00B C00D -36.23(12) . . . . ?
C015 P004 C00B C00D -139.80(10) . . . . ?
Cu03 P004 C00B C00D 93.58(10) . . . . ?
C00P P004 C00B C019 152.42(10) . . . . ?
C015 P004 C00B C019 48.85(11) . . . . ?
Cu03 P004 C00B C019 -77.77(10) . . . . ?
C019 C00B C00D C00F 0.92(19) . . . . ?
P004 C00B C00D C00F -170.49(10) . . . . ?
C00B C00D C00F C01N -0.5(2) . . . . ?
C00I P006 C00H C00N 158.48(10) . . . . ?
C01F P006 C00H C00N -95.73(11) . . . . ?
Cu02 P006 C00H C00N 32.66(11) . . . . ?
C00I P006 C00H C01O -23.44(14) . . . . ?
C01F P006 C00H C01O 82.35(13) . . . . ?
Cu02 P006 C00H C01O -149.26(11) . . . . ?
C00Y C00C C00I C00G -0.1(2) . . . . ?
C00Y C00C C00I P006 172.48(11) . . . . ?
C00K C00G C00I C00C -0.3(2) . . . . ?
C00K C00G C00I P006 -172.99(11) . . . . ?
C00H P006 C00I C00C 141.19(11) . . . . ?
C01F P006 C00I C00C 37.85(12) . . . . ?
Cu02 P006 C00I C00C -96.57(11) . . . . ?
C00H P006 C00I C00G -46.29(12) . . . . ?
C01F P006 C00I C00G -149.63(11) . . . . ?
Cu02 P006 C00I C00G 75.95(11) . . . . ?
C00I C00G C00K C00L 0.4(2) . . . . ?
C00G C00K C00L C00Y -0.1(2) . . . . ?
C00Q C00E C00M C00V 1.1(2) . . . . ?
C01O C00H C00N C00S 2.7(2) . . . . ?
P006 C00H C00N C00S -179.12(11) . . . . ?
C00Q P005 C00O C00Z -149.09(11) . . . . ?
C010 P005 C00O C00Z 102.72(12) . . . . ?
Cu01 P005 C00O C00Z -18.78(13) . . . . ?
C00Q P005 C00O C01K 35.27(12) . . . . ?
C010 P005 C00O C01K -72.91(12) . . . . ?
Cu01 P005 C00O C01K 165.59(9) . . . . ?
C00B P004 C00P C00R 127.75(11) . . . . ?
C015 P004 C00P C00R -125.02(11) . . . . ?
Cu03 P004 C00P C00R -0.22(13) . . . . ?
C00B P004 C00P C01G -55.43(13) . . . . ?
C015 P004 C00P C01G 51.80(13) . . . . ?
Cu03 P004 C00P C01G 176.60(11) . . . . ?
C00M C00E C00Q C016 0.31(19) . . . . ?
C00M C00E C00Q P005 172.65(10) . . . . ?
C010 P005 C00Q C016 -42.88(12) . . . . ?
C00O P005 C00Q C016 -145.94(11) . . . . ?
Cu01 P005 C00Q C016 80.54(11) . . . . ?
C010 P005 C00Q C00E 145.01(10) . . . . ?
C00O P005 C00Q C00E 41.95(11) . . . . ?
Cu01 P005 C00Q C00E -91.57(10) . . . . ?
C01G C00P C00R C00U 1.5(2) . . . . ?
P004 C00P C00R C00U 178.37(12) . . . . ?
C00H C00N C00S C00W -1.3(2) . . . . ?
C00P C00R C00U C011 -1.2(2) . . . . ?
C00E C00M C00V C013 -1.3(2) . . . . ?
C00N C00S C00W C01D -1.3(2) . . . . ?
C01Q C00T C00X C012 -0.8(2) . . . . ?
C00K C00L C00Y C00C -0.3(2) . . . . ?
C00I C00C C00Y C00L 0.4(2) . . . . ?
C01K C00O C00Z C01A -0.1(2) . . . . ?
P005 C00O C00Z C01A -175.85(12) . . . . ?
C00Q P005 C010 C01U -20.70(13) . . . . ?
C00O P005 C010 C01U 84.30(12) . . . . ?
Cu01 P005 C010 C01U -147.12(10) . . . . ?
C00Q P005 C010 C012 162.81(10) . . . . ?
C00O P005 C010 C012 -92.20(11) . . . . ?
Cu01 P005 C010 C012 36.38(11) . . . . ?
C00R C00U C011 C01C 0.4(3) . . . . ?
C00T C00X C012 C010 0.8(2) . . . . ?
C01U C010 C012 C00X 0.2(2) . . . . ?
P005 C010 C012 C00X 176.88(11) . . . . ?
C00M C00V C013 C016 0.2(2) . . . . ?
C018 C00J C015 C01H -2.8(2) . . . . ?
C018 C00J C015 P004 178.23(11) . . . . ?
C00B P004 C015 C00J -163.78(10) . . . . ?
C00P P004 C015 C00J 89.79(11) . . . . ?
Cu03 P004 C015 C00J -37.11(11) . . . . ?
C00B P004 C015 C01H 17.35(13) . . . . ?
C00P P004 C015 C01H -89.07(12) . . . . ?
Cu03 P004 C015 C01H 144.02(10) . . . . ?
C00V C013 C016 C00Q 1.2(2) . . . . ?
C00E C00Q C016 C013 -1.44(19) . . . . ?
P005 C00Q C016 C013 -173.64(11) . . . . ?
C01R C014 C018 C00J 2.1(2) . . . . ?
C015 C00J C018 C014 0.4(2) . . . . ?
C01N C017 C019 C00B -1.1(2) . . . . ?
C00D C00B C019 C017 -0.13(19) . . . . ?
P004 C00B C019 C017 171.38(10) . . . . ?
C00O C00Z C01A C01B -0.2(2) . . . . ?
C00Z C01A C01B C01E -0.1(2) . . . . ?
C00U C011 C01C C01G -0.1(3) . . . . ?
C00S C00W C01D C01O 2.5(2) . . . . ?
C01A C01B C01E C01K 0.7(2) . . . . ?
C00I P006 C01F C01I -138.91(11) . . . . ?
C00H P006 C01F C01I 114.28(11) . . . . ?
Cu02 P006 C01F C01I -7.12(13) . . . . ?
C00I P006 C01F C01J 45.03(13) . . . . ?
C00H P006 C01F C01J -61.78(13) . . . . ?
Cu02 P006 C01F C01J 176.82(10) . . . . ?
C011 C01C C01G C00P 0.4(3) . . . . ?
C00R C00P C01G C01C -1.1(2) . . . . ?
P004 C00P C01G C01C -177.93(13) . . . . ?
C00J C015 C01H C01R 2.8(2) . . . . ?
P004 C015 C01H C01R -178.36(11) . . . . ?
C01J C01F C01I C01L -1.3(2) . . . . ?
P006 C01F C01I C01L -177.50(11) . . . . ?
C01I C01F C01J C01M 0.8(2) . . . . ?
P006 C01F C01J C01M 176.89(12) . . . . ?
C01B C01E C01K C00O -1.0(2) . . . . ?
C00Z C00O C01K C01E 0.7(2) . . . . ?
P005 C00O C01K C01E 176.35(11) . . . . ?
C01F C01I C01L C01P 1.0(2) . . . . ?
C01F C01J C01M C01P 0.1(3) . . . . ?
C019 C017 C01N C00F 1.5(2) . . . . ?
C00D C00F C01N C017 -0.7(2) . . . . ?
C00W C01D C01O C00H -1.2(2) . . . . ?
C00N C00H C01O C01D -1.4(2) . . . . ?
P006 C00H C01O C01D -179.47(12) . . . . ?
C01I C01L C01P C01M -0.2(2) . . . . ?
C01J C01M C01P C01L -0.4(3) . . . . ?
C00X C00T C01Q C01U -0.4(2) . . . . ?
C018 C014 C01R C01H -2.1(2) . . . . ?
C015 C01H C01R C014 -0.4(2) . . . . ?
C00T C01Q C01U C010 1.4(2) . . . . ?
C012 C010 C01U C01Q -1.3(2) . . . . ?
P005 C010 C01U C01Q -177.77(11) . . . . ?
 
_refine_diff_density_max    0.846
_refine_diff_density_min   -1.785
_refine_diff_density_rms    0.092



