#------------------------------------------------------------------------------
#$Date: 2026-04-30 00:53:52 +0200 (Thu, 30 Apr 2026) $
#$Revision: 305661 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720952.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720952
loop_
_publ_author_name
'Eggenweiler, Tim H.'
'Prescimone, Alessandro'
'Häussinger, Daniel'
'Wenger, Oliver S.'
_publ_section_title
;
 Photoactive four-coordinate copper(i) complexes based on chelating
 diimine, diphosphine, and diisocyanide ligands with high excited-state
 energies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00545D
_journal_year                    2026
_chemical_formula_moiety         'C85 H80 Cu N2 O P2, 6(C H Cl3), B F4'
_chemical_formula_sum            'C91 H86 B Cl18 Cu F4 N2 O P2'
_chemical_formula_weight         2074.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-11-11 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                101.982(2)
_cell_angle_beta                 90.252(2)
_cell_angle_gamma                111.204(2)
_cell_formula_units_Z            2
_cell_length_a                   15.4453(3)
_cell_length_b                   17.0861(4)
_cell_length_c                   20.7269(5)
_cell_measurement_reflns_used    40567
_cell_measurement_temperature    150
_cell_measurement_theta_max      55.72
_cell_measurement_theta_min      2.48
_cell_volume                     4969.4(2)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
 6669 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.1665
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83809
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         55.818
_diffrn_reflns_theta_min         2.680
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    4.631
_exptl_absorpt_correction_T_max  0.0927
_exptl_absorpt_correction_T_min  0.0035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of heptane and CHCl3  by solvent layering'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.21
_exptl_crystal_size_rad          0.220
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00130(12)
_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   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         19132
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1248
_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)+(0.0720P)²+38.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2745
_refine_ls_wR_factor_ref         0.2984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12555
_reflns_number_total             19132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00545d2.cif
_cod_data_source_block           egh085_150k
_cod_database_code               7720952
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.443
_shelx_estimated_absorpt_t_min   0.403
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl15-Cl2 \\sim Cl15-Cl17 \\sim Cl2-Cl17
 with sigma of 0.04
 C96-Cl15 \\sim C96-Cl2 \\sim C96-Cl17
 with sigma of 0.02
 C6-C22 \\sim C6-C24 \\sim C19-C22 \\sim C19-C24
 with sigma of 0.04
 C46-C33 \\sim C46-C47 \\sim C46-C50 \\sim C46-C52
 with sigma of 0.02
 C18-C6 \\sim C18-C19 \\sim C18-C22 \\sim C18-C24
 with sigma of 0.02
 C33-C47 \\sim C33-C50 \\sim C33-C52 \\sim C47-C50 \\sim C47-C52 \\sim C50-C52
 with sigma of 0.04
 C95-Cl9 \\sim C95-Cl19 \\sim C95-Cl5
 with sigma of 0.02
 Cl9-Cl19 \\sim Cl19-Cl5 \\sim Cl5-Cl9
 with sigma of 0.04
 C96-Cl21 \\sim C96-Cl11 \\sim C96-Cl23
 with sigma of 0.02
 C97-Cl15 \\sim C97-Cl17 \\sim C97-Cl2
 with sigma of 0.02
 Cl17-C96 \\sim Cl17-C97
 with sigma of 0.02
 Cl2-C96 \\sim Cl2-C97
 with sigma of 0.02
 Cl15-C96 \\sim Cl15-C97
 with sigma of 0.02
 C18-C21 \\sim C18-C20 \\sim C18-C23 \\sim C18-C6
 with sigma of 0.02
 C21-C20 \\sim C20-C23
 with sigma of 0.04
 C49-C48 \\sim C48-C51
 with sigma of 0.04
 C49-C48 \\sim C49-C51
 with sigma of 0.04
 C46-C33 \\sim C46-C49 \\sim C46-C48 \\sim C46-C51
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C95 \\sim Cl9 \\sim Cl19 \\sim Cl5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(Cl2) = Uanis(Cl15) = Uanis(Cl17)
Uanis(Cl21) = Uanis(Cl23) = Uanis(Cl11)
Uanis(C95) = Uanis(C97) = Uanis(C96)
Uanis(Cl5) = Uanis(Cl9) = Uanis(Cl19)
Uanis(C20) = Uanis(C23) = Uanis(C21)
Uanis(C52) = Uanis(C47) = Uanis(C50)
Uanis(C24) = Uanis(C19) = Uanis(C22)
4. Rigid body (RIGU) restrains
 C95, Cl9, Cl19, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl15(0.5) Cl2(0.5) Cl17(0.5) C47(0.7) H47A(0.7) H47B(0.7)
 H47C(0.7) C50(0.7) H50A(0.7) H50B(0.7) H50C(0.7) C19(0.7) H19A(0.7) H19B(0.7)
 H19C(0.7) C96(0.25) H96(0.25) C22(0.7) H22A(0.7) H22B(0.7) H22C(0.7) C52(0.7)
 H52A(0.7) H52B(0.7) H52C(0.7) C24(0.7) H24A(0.7) H24B(0.7) H24C(0.7) C95(0.25)
 H95(0.25) Cl9(0.25) Cl19(0.25) Cl5(0.25) Cl21(0.25) Cl11(0.25) Cl23(0.25)
 C97(0.5) H97(0.5) C21(0.3) H21A(0.3) H21B(0.3) H21C(0.3) C20(0.3) H20A(0.3)
 H20B(0.3) H20C(0.3) C23(0.3) H23A(0.3) H23B(0.3) H23C(0.3) C49(0.3) H49A(0.3)
 H49B(0.3) H49C(0.3) C48(0.3) H48A(0.3) H48B(0.3) H48C(0.3) C51(0.3) H51A(0.3)
 H51B(0.3) H51C(0.3)
6.a Riding coordinates:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C)
6.b Free rotating group:
 C95(Cl9,Cl19,Cl5)
6.c Ternary CH refined with riding coordinates:
 C92(H92), C94(H94), C93(H93), C033(H033), C98(H98), C96(H96), C95(H95),
 C97(H97)
6.d Aromatic/amide H refined with riding coordinates:
 C32(H32), C81(H81), C60(H60), C73(H73), C74(H74), C87(H87), C72(H72),
 C26(H26), C83(H83), C77(H77), C54(H54), C79(H79), C61(H61), C85(H85), C82(H82),
  C7(H7), C62(H62), C55(H55), C78(H78), C28(H28), C30(H30), C5(H5), C84(H84),
 C63(H63), C64(H64), C34(H34), C41(H41), C56(H56), C11(H11), C29(H29), C90(H90),
  C89(H89), C91(H91), C57(H57), C58(H58), C39(H39), C88(H88), C13(H13)
6.e Idealised Me refined as rotating group:
 C75(H75A,H75B,H75C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C76(H76A,H76B,
 H76C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C44(H44A,
 H44B,H44C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C)
;
_olex2_date_sample_data_collection 2023-02-14
_olex2_date_sample_submission    2023-02-07
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id EGH085_150K
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '8.4 cm'
_stoe_detector_size_y            '10.6 cm'
_stoe_evaluation_integration_a   8.0
_stoe_evaluation_integration_b   0.1
_stoe_evaluation_integration_ems 0.014
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 97.9
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 111.7
_stoe_evaluation_lana_max_2theta_desired 111.7
_stoe_evaluation_lana_mean_redundancy 4.4
_stoe_evaluation_lana_number_refls_after_or 83818
_stoe_evaluation_lana_number_refls_outliers 29987
_stoe_evaluation_lana_number_refls_total 113805
_stoe_evaluation_lana_number_refls_unique 19139
_stoe_evaluation_lana_number_refls_written 83818
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          10.5   22.5   34.5   46.5   58.5   70.5   82.5   94.5  106.5
#----------------------------------------------------------------------------
<Resolution>    6.22   3.29   2.22   1.64   1.37   1.16   1.02   0.91   0.85
N(total)         300   1027   2312   8436  20466  21271  23056  22532  14405
<Redundancy>     2.2    2.0    2.0    3.9    6.4    5.2    4.8    4.3    3.2
Complet. [%%]    97.1   98.5   98.9   99.6  100.0  100.0   99.9   99.4   90.9
<I/sigma>       89.8   82.9   35.6   17.9   11.7    7.2    3.4    2.2    1.6
R(int)         0.071  0.063  0.087  0.103  0.130  0.166  0.267  0.353  0.436
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     EGH085_150K
_stoe_measurement_max_exposure_per_frame '2.5 s'
_stoe_measurement_mean_exposure_per_frame '2.2 s'
_stoe_measurement_min_exposure_per_frame '1.0 s'
_stoe_measurement_total_exposure_time '4.2 h'
_stoe_measurement_total_frame_number 6669
_stoe_measurement_total_run_number 32
_stoe_measurement_tube_power     '250 W'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.19004(6) 0.73125(6) 0.84152(5) 0.0321(3) Uani 1 1 d . . . . .
P2 P 0.10645(11) 0.62976(10) 0.89773(10) 0.0317(4) Uani 1 1 d . . . . .
P1 P 0.32013(11) 0.83300(10) 0.90558(10) 0.0335(4) Uani 1 1 d . . . . .
Cl1 Cl 0.16540(16) 1.11459(15) 0.76929(13) 0.0648(6) Uani 1 1 d . . . . .
Cl4 Cl 0.27524(17) 1.27765(14) 0.85629(15) 0.0704(7) Uani 1 1 d . . . . .
Cl6 Cl -0.48187(17) 0.46959(19) 0.90859(17) 0.0807(8) Uani 1 1 d . . . . .
Cl8 Cl -0.34189(17) 0.47526(19) 0.81715(17) 0.0826(8) Uani 1 1 d . . . . .
Cl10 Cl 0.2709(2) 1.11784(17) 0.88364(18) 0.0888(10) Uani 1 1 d . . . . .
Cl12 Cl 0.3812(3) 0.9721(2) 0.3546(2) 0.1041(11) Uani 1 1 d . . . . .
Cl14 Cl -0.4878(2) 0.5344(2) 0.79248(19) 0.1022(11) Uani 1 1 d . . . . .
Cl16 Cl 0.2484(2) 1.1737(3) 0.6081(2) 0.1167(13) Uani 1 1 d . . . . .
Cl18 Cl 0.3449(3) 1.2684(2) 0.5147(2) 0.1215(13) Uani 1 1 d . . . . .
Cl20 Cl 0.5764(3) 0.8103(3) 0.6455(3) 0.1329(16) Uani 1 1 d . . . . .
Cl22 Cl 0.3403(4) 0.8794(3) 0.4564(2) 0.1342(16) Uani 1 1 d . . . . .
Cl24 Cl 0.2364(3) 0.8046(3) 0.3320(3) 0.1369(17) Uani 1 1 d . . . . .
Cl3 Cl 0.3680(4) 1.1140(3) 0.5250(2) 0.1355(16) Uani 1 1 d . . . . .
Cl13 Cl 0.4636(3) 0.7108(3) 0.7279(3) 0.1421(17) Uani 1 1 d . . . . .
O1 O 0.1953(3) 0.7840(3) 1.0019(3) 0.0332(11) Uani 1 1 d . . . . .
Cl7 Cl 0.6450(3) 0.8290(4) 0.7791(3) 0.159(2) Uani 1 1 d . . . . .
Cl15 Cl 0.0871(6) 0.7655(6) 0.4754(6) 0.121(2) Uani 0.5 1 d D . P A 1
N1 N 0.2293(4) 0.6619(4) 0.7014(3) 0.0386(14) Uani 1 1 d . . . . .
N2 N 0.0904(4) 0.8205(4) 0.7713(3) 0.0327(13) Uani 1 1 d . . . . .
Cl2 Cl -0.0228(6) 0.6396(6) 0.5446(6) 0.121(2) Uani 0.5 1 d D . P A 1
C59 C 0.3921(4) 0.7921(4) 0.9499(4) 0.0350(16) Uani 1 1 d . . . . .
C70 C 0.1023(4) 0.7444(4) 1.0139(4) 0.0311(14) Uani 1 1 d . . . . .
C69 C 0.0654(4) 0.7853(4) 1.0636(4) 0.0346(15) Uani 1 1 d . . . . .
C1 C 0.2214(4) 0.6805(4) 0.7567(4) 0.0316(15) Uani 1 1 d . . . . .
F4 F 0.4781(5) 1.2465(5) 0.7969(4) 0.098(2) Uani 1 1 d . . . . .
F1 F 0.4724(6) 1.2959(4) 0.7075(4) 0.104(2) Uani 1 1 d . . . . .
C66 C 0.2259(4) 0.8732(4) 1.0118(4) 0.0318(15) Uani 1 1 d . . . . .
C80 C 0.1795(4) 0.5773(4) 0.9244(4) 0.0335(15) Uani 1 1 d . . . . .
C8 C 0.2315(5) 0.5535(4) 0.6070(4) 0.0408(17) Uani 1 1 d . . . . .
C32 C 0.0559(5) 0.9348(4) 0.6490(4) 0.0381(16) Uani 1 1 d . . . . .
H32 H 0.085908 0.957599 0.613382 0.046 Uiso 1 1 calc R U . . .
C71 C 0.0534(4) 0.6650(4) 0.9701(4) 0.0318(15) Uani 1 1 d . . . . .
C81 C 0.2142(5) 0.5304(4) 0.8746(4) 0.0396(17) Uani 1 1 d . . . . .
H81 H 0.195443 0.523399 0.829341 0.048 Uiso 1 1 calc R U . . .
C60 C 0.4185(5) 0.7280(4) 0.9136(4) 0.0429(18) Uani 1 1 d . . . . .
H60 H 0.397830 0.705333 0.867970 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1892(5) 0.4851(5) 0.6448(4) 0.0424(18) Uani 1 1 d . . . . .
C36 C 0.0506(4) 0.8606(4) 0.7351(4) 0.0336(15) Uani 1 1 d . . . . .
C65 C 0.2923(4) 0.9082(4) 0.9699(4) 0.0337(15) Uani 1 1 d . . . . .
C67 C 0.1927(5) 0.9203(4) 1.0605(4) 0.0369(16) Uani 1 1 d . . . . .
C37 C -0.0836(5) 0.8297(4) 0.8080(4) 0.0392(17) Uani 1 1 d . . . . .
C35 C -0.0328(5) 0.8685(4) 0.7531(4) 0.0352(15) Uani 1 1 d . . . . .
C2 C 0.1211(5) 0.7895(4) 0.8045(4) 0.0399(18) Uani 1 1 d . . . . .
C73 C -0.0769(5) 0.6599(5) 1.0343(4) 0.0459(19) Uani 1 1 d . . . . .
H73 H -0.139422 0.630000 1.042434 0.055 Uiso 1 1 calc R U . . .
C31 C 0.0961(5) 0.8931(4) 0.6815(4) 0.0362(16) Uani 1 1 d . . . . .
C86 C 0.0061(5) 0.5414(4) 0.8507(4) 0.0372(16) Uani 1 1 d . . . . .
C74 C -0.0277(5) 0.7407(5) 1.0744(4) 0.0406(17) Uani 1 1 d . . . . .
H74 H -0.056679 0.765531 1.108777 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0964(6) 0.4665(5) 0.6600(4) 0.0474(19) Uani 1 1 d . . . . .
C38 C -0.0507(5) 0.8625(5) 0.8732(4) 0.0417(18) Uani 1 1 d . . . . .
C3 C 0.2429(5) 0.6392(4) 0.6346(4) 0.0385(17) Uani 1 1 d . . . . .
C27 C 0.1843(4) 0.8828(4) 0.6612(4) 0.0362(16) Uani 1 1 d . . . . .
C87 C -0.0471(5) 0.5577(5) 0.8060(4) 0.0445(18) Uani 1 1 d . . . . .
H87 H -0.027125 0.613597 0.797024 0.053 Uiso 1 1 calc R U . . .
C72 C -0.0393(5) 0.6220(4) 0.9840(4) 0.0392(17) Uani 1 1 d . . . . .
H72 H -0.075213 0.566486 0.958100 0.047 Uiso 1 1 calc R U . . .
C53 C 0.4047(5) 0.9072(4) 0.8631(4) 0.0368(16) Uani 1 1 d . . . . .
C68 C 0.1256(5) 0.8720(4) 1.1057(4) 0.0373(16) Uani 1 1 d . . . . .
C26 C 0.1923(5) 0.8016(4) 0.6470(4) 0.0371(16) Uani 1 1 d . . . . .
H26 H 0.142143 0.752847 0.654248 0.044 Uiso 1 1 calc R U . . .
Cl17 Cl -0.1060(5) 0.7269(5) 0.4742(6) 0.121(2) Uani 0.5 1 d D . P A 1
C83 C 0.3042(5) 0.5055(5) 0.9575(5) 0.047(2) Uani 1 1 d . . . . .
H83 H 0.346756 0.481180 0.969179 0.057 Uiso 1 1 calc R U . . .
C77 C 0.2258(5) 1.0097(4) 1.0653(4) 0.0414(17) Uani 1 1 d . . . . .
H77 H 0.202301 1.044742 1.096236 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5000(5) 0.9344(5) 0.8797(4) 0.0434(18) Uani 1 1 d . . . . .
H54 H 0.522851 0.910385 0.910182 0.052 Uiso 1 1 calc R U . . .
C79 C 0.3256(5) 0.9978(4) 0.9786(4) 0.0433(18) Uani 1 1 d . . . . .
H79 H 0.371759 1.024861 0.951768 0.052 Uiso 1 1 calc R U . . .
C61 C 0.4756(5) 0.6969(5) 0.9446(5) 0.052(2) Uani 1 1 d . . . . .
H61 H 0.494346 0.653282 0.919829 0.062 Uiso 1 1 calc R U . . .
C85 C 0.2084(5) 0.5883(4) 0.9890(4) 0.0412(18) Uani 1 1 d . . . . .
H85 H 0.185999 0.620974 1.022891 0.049 Uiso 1 1 calc R U . . .
C82 C 0.2761(5) 0.4940(5) 0.8915(5) 0.047(2) Uani 1 1 d . . . . .
H82 H 0.298912 0.461362 0.857901 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2556(5) 0.5335(5) 0.5438(4) 0.0459(19) Uani 1 1 d . . . . .
H7 H 0.247211 0.475436 0.524600 0.055 Uiso 1 1 calc R U . . .
C62 C 0.5041(5) 0.7284(5) 1.0090(6) 0.053(2) Uani 1 1 d . . . . .
H62 H 0.543950 0.707406 1.029247 0.064 Uiso 1 1 calc R U . . .
C55 C 0.5622(5) 0.9979(5) 0.8506(5) 0.053(2) Uani 1 1 d . . . . .
H55 H 0.627475 1.015510 0.860446 0.063 Uiso 1 1 calc R U . . .
C42 C -0.1681(5) 0.7581(5) 0.7879(5) 0.049(2) Uani 1 1 d . . . . .
C78 C 0.2928(5) 1.0468(5) 1.0250(4) 0.0459(19) Uani 1 1 d . . . . .
H78 H 0.316232 1.107503 1.029743 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2597(5) 0.9545(5) 0.6515(4) 0.0438(19) Uani 1 1 d . . . . .
H28 H 0.255927 1.009925 0.660654 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3466(5) 0.8638(5) 0.6136(4) 0.0457(19) Uani 1 1 d . . . . .
H30 H 0.401683 0.857759 0.597095 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2983(5) 0.6799(5) 0.5341(4) 0.0453(19) Uani 1 1 d . . . . .
H5 H 0.319925 0.722379 0.508679 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2725(5) 0.7912(4) 0.6225(4) 0.0373(16) Uani 1 1 d . . . . .
C84 C 0.2710(5) 0.5517(5) 1.0058(5) 0.0476(19) Uani 1 1 d . . . . .
H84 H 0.290243 0.559169 1.050968 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2927(5) 0.5973(5) 0.5063(4) 0.052(2) Uani 1 1 d D . . . .
C63 C 0.4765(6) 0.7908(5) 1.0467(5) 0.051(2) Uani 1 1 d . . . . .
H63 H 0.495074 0.811102 1.092813 0.062 Uiso 1 1 calc R U . . .
C64 C 0.4204(5) 0.8237(5) 1.0155(4) 0.0443(19) Uani 1 1 d . . . . .
H64 H 0.402425 0.867872 1.040247 0.053 Uiso 1 1 calc R U . . .
C33 C -0.0279(5) 0.9457(5) 0.6657(4) 0.0414(17) Uani 1 1 d D . . . .
C34 C -0.0706(5) 0.9110(5) 0.7175(4) 0.0400(17) Uani 1 1 d . . . . .
H34 H -0.127916 0.916481 0.729111 0.048 Uiso 1 1 calc R U . . .
C75 C 0.1849(5) 0.8585(5) 1.1593(4) 0.0463(19) Uani 1 1 d . . . . .
H75A H 0.223632 0.914494 1.187161 0.069 Uiso 1 1 calc R U . . .
H75B H 0.224973 0.829291 1.138102 0.069 Uiso 1 1 calc R U . . .
H75C H 0.143713 0.823119 1.186714 0.069 Uiso 1 1 calc R U . . .
C41 C -0.2188(6) 0.7239(6) 0.8385(5) 0.056(2) Uani 1 1 d . . . . .
H41 H -0.276012 0.676067 0.826647 0.067 Uiso 1 1 calc R U . . .
C56 C 0.5292(6) 1.0341(5) 0.8085(5) 0.058(2) Uani 1 1 d . . . . .
H56 H 0.571620 1.079201 0.791281 0.069 Uiso 1 1 calc R U . . .
C92 C 0.2683(6) 1.1720(5) 0.8213(5) 0.054(2) Uani 1 1 d . . . . .
H92 H 0.322820 1.175011 0.794702 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2738(5) 0.7041(5) 0.5981(4) 0.0408(17) Uani 1 1 d . . . . .
C11 C 0.0572(6) 0.4031(5) 0.6958(5) 0.053(2) Uani 1 1 d . . . . .
H11 H -0.005725 0.389578 0.705954 0.064 Uiso 1 1 calc R U . . .
C43 C -0.2027(7) 0.7172(6) 0.7176(6) 0.070(3) Uani 1 1 d . . . . .
H43A H -0.260756 0.667434 0.715245 0.105 Uiso 1 1 calc R U . . .
H43B H -0.155865 0.698197 0.694886 0.105 Uiso 1 1 calc R U . . .
H43C H -0.214339 0.758977 0.696296 0.105 Uiso 1 1 calc R U . . .
C45 C 0.0412(5) 0.9359(5) 0.8964(4) 0.0477(19) Uani 1 1 d . . . . .
H45A H 0.034704 0.973135 0.937410 0.072 Uiso 1 1 calc R U . . .
H45B H 0.059723 0.969469 0.862271 0.072 Uiso 1 1 calc R U . . .
H45C H 0.088865 0.912925 0.904427 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3405(5) 0.9436(5) 0.6283(4) 0.0463(19) Uani 1 1 d . . . . .
H29 H 0.391980 0.992315 0.622647 0.056 Uiso 1 1 calc R U . . .
C90 C -0.1075(5) 0.3956(5) 0.8299(5) 0.052(2) Uani 1 1 d . . . . .
H90 H -0.127913 0.339031 0.837440 0.063 Uiso 1 1 calc R U . . .
C89 C -0.1592(6) 0.4140(6) 0.7866(5) 0.057(2) Uani 1 1 d . . . . .
H89 H -0.216210 0.371063 0.765291 0.068 Uiso 1 1 calc R U . . .
C91 C -0.0242(5) 0.4584(4) 0.8639(5) 0.0447(19) Uani 1 1 d . . . . .
H91 H 0.010738 0.445189 0.894985 0.054 Uiso 1 1 calc R U . . .
C57 C 0.4337(6) 1.0057(6) 0.7903(5) 0.060(2) Uani 1 1 d . . . . .
H57 H 0.411382 1.029773 0.759662 0.072 Uiso 1 1 calc R U . . .
C76 C 0.0679(6) 0.9223(5) 1.1390(5) 0.055(2) Uani 1 1 d . . . . .
H76A H 0.031682 0.892807 1.171488 0.083 Uiso 1 1 calc R U . . .
H76B H 0.025366 0.925963 1.105509 0.083 Uiso 1 1 calc R U . . .
H76C H 0.109451 0.980492 1.161426 0.083 Uiso 1 1 calc R U . . .
F3 F 0.4363(8) 1.1559(4) 0.7008(5) 0.161(5) Uani 1 1 d . . . . .
C58 C 0.3717(6) 0.9416(5) 0.8177(5) 0.053(2) Uani 1 1 d . . . . .
H58 H 0.306744 0.921318 0.805300 0.064 Uiso 1 1 calc R U . . .
C46 C -0.0730(5) 0.9905(5) 0.6269(4) 0.051(2) Uani 1 1 d D . . . .
C39 C -0.1041(6) 0.8251(6) 0.9214(5) 0.055(2) Uani 1 1 d . . . . .
H39 H -0.082019 0.846795 0.966862 0.066 Uiso 1 1 calc R U . . .
C40 C -0.1891(6) 0.7565(6) 0.9031(6) 0.060(3) Uani 1 1 d . . . . .
C88 C -0.1290(6) 0.4953(6) 0.7736(5) 0.058(2) Uani 1 1 d . . . . .
H88 H -0.164263 0.508129 0.742566 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1998(7) 0.3793(5) 0.7015(5) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.234988 0.349563 0.715718 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2411(6) 0.4416(5) 0.6655(5) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.1080(7) 0.3598(5) 0.7168(5) 0.057(2) Uani 1 1 d . . . . .
F2 F 0.5846(6) 1.2474(7) 0.7272(6) 0.157(4) Uani 1 1 d . . . . .
C17 C 0.0373(6) 0.5099(6) 0.6376(6) 0.061(2) Uani 1 1 d . . . . .
H17A H -0.027271 0.468972 0.627324 0.091 Uiso 1 1 calc R U . . .
H17B H 0.060672 0.530343 0.597840 0.091 Uiso 1 1 calc R U . . .
H17C H 0.039603 0.559017 0.672758 0.091 Uiso 1 1 calc R U . . .
C16 C 0.0629(9) 0.2939(6) 0.7581(7) 0.084(4) Uani 1 1 d . . . . .
H16A H 0.059703 0.323969 0.803249 0.126 Uiso 1 1 calc R U . . .
H16B H 0.100144 0.258379 0.759383 0.126 Uiso 1 1 calc R U . . .
H16C H -0.000218 0.257123 0.738261 0.126 Uiso 1 1 calc R U . . .
C15 C 0.3407(6) 0.4592(7) 0.6475(6) 0.071(3) Uani 1 1 d . . . . .
H15A H 0.373212 0.440121 0.678010 0.106 Uiso 1 1 calc R U . . .
H15B H 0.373044 0.521070 0.650699 0.106 Uiso 1 1 calc R U . . .
H15C H 0.339939 0.427672 0.602079 0.106 Uiso 1 1 calc R U . . .
C18 C 0.3242(6) 0.5726(5) 0.4386(4) 0.059(2) Uani 1 1 d D . . . .
C44 C -0.2475(7) 0.7176(8) 0.9567(6) 0.081(3) Uani 1 1 d . . . . .
H44A H -0.310650 0.717319 0.950986 0.121 Uiso 1 1 calc R U . . .
H44B H -0.218439 0.752209 1.000637 0.121 Uiso 1 1 calc R U . . .
H44C H -0.250685 0.658409 0.952695 0.121 Uiso 1 1 calc R U . . .
C94 C -0.4587(6) 0.4593(7) 0.8251(6) 0.073(3) Uani 1 1 d . . . . .
H94 H -0.497901 0.399944 0.799944 0.087 Uiso 1 1 calc R U . . .
C93 C 0.3504(9) 1.2022(8) 0.5675(7) 0.089(4) Uani 1 1 d . . . . .
H93 H 0.404233 1.235695 0.601521 0.106 Uiso 1 1 calc R U . . .
C033 C 0.3497(8) 0.8724(7) 0.3741(6) 0.080(3) Uani 1 1 d . . . . .
H033 H 0.396502 0.846051 0.359366 0.096 Uiso 1 1 calc R U . . .
C98 C 0.5469(7) 0.8080(7) 0.7282(7) 0.081(3) Uani 1 1 d . . . . .
H98 H 0.520861 0.853583 0.744134 0.097 Uiso 1 1 calc R U . . .
B1 B 0.4914(9) 1.2335(8) 0.7325(7) 0.070(3) Uani 1 1 d . . . . .
C47 C 0.0017(10) 1.0781(9) 0.6214(9) 0.089(3) Uani 0.7 1 d D . P B 1
H47A H 0.026876 1.113452 0.665830 0.133 Uiso 0.7 1 calc R U P B 1
H47B H -0.026706 1.108184 0.597859 0.133 Uiso 0.7 1 calc R U P B 1
H47C H 0.052283 1.067996 0.596938 0.133 Uiso 0.7 1 calc R U P B 1
C50 C -0.1033(12) 0.9367(10) 0.5569(7) 0.089(3) Uani 0.7 1 d D . P B 1
H50A H -0.051118 0.922829 0.538040 0.133 Uiso 0.7 1 calc R U P B 1
H50B H -0.122542 0.969214 0.529816 0.133 Uiso 0.7 1 calc R U P B 1
H50C H -0.155703 0.883272 0.557633 0.133 Uiso 0.7 1 calc R U P B 1
C19 C 0.3987(12) 0.5332(12) 0.4450(9) 0.099(4) Uani 0.7 1 d D . P C 1
H19A H 0.450997 0.574904 0.473979 0.148 Uiso 0.7 1 d R U P C 1
H19B H 0.373137 0.482664 0.462659 0.148 Uiso 0.7 1 d R U P C 1
H19C H 0.418837 0.518044 0.402019 0.148 Uiso 0.7 1 d R U P C 1
C96 C -0.033(4) 0.684(4) 0.477(3) 0.075(7) Uani 0.25 1 d D . P D 3
H96 H -0.077866 0.640783 0.440201 0.090 Uiso 0.25 1 calc R U P D 3
C22 C 0.2417(11) 0.4988(11) 0.3958(8) 0.099(4) Uani 0.7 1 d D . P C 1
H22A H 0.261008 0.480106 0.353339 0.148 Uiso 0.7 1 d R U P C 1
H22B H 0.220508 0.451686 0.417609 0.148 Uiso 0.7 1 d R U P C 1
H22C H 0.191818 0.518445 0.390069 0.148 Uiso 0.7 1 d R U P C 1
C52 C -0.1554(11) 1.0071(11) 0.6565(9) 0.089(3) Uani 0.7 1 d D . P B 1
H52A H -0.207987 0.952202 0.652283 0.133 Uiso 0.7 1 calc R U P B 1
H52B H -0.173052 1.044057 0.633090 0.133 Uiso 0.7 1 calc R U P B 1
H52C H -0.138797 1.035705 0.703447 0.133 Uiso 0.7 1 calc R U P B 1
C24 C 0.3663(16) 0.6486(11) 0.4073(10) 0.099(4) Uani 0.7 1 d D . P C 1
H24A H 0.319769 0.672515 0.402527 0.148 Uiso 0.7 1 d R U P C 1
H24B H 0.419069 0.691275 0.435167 0.148 Uiso 0.7 1 d R U P C 1
H24C H 0.385469 0.630665 0.364577 0.148 Uiso 0.7 1 d R U P C 1
C95 C 0.0040(7) 0.7311(5) 0.5334(5) 0.075(7) Uani 0.25 1 d DG U P E 2
H95 H 0.025139 0.759998 0.580925 0.090 Uiso 0.25 1 calc R U P E 2
Cl9 Cl -0.1117(7) 0.7267(7) 0.5188(8) 0.081(2) Uani 0.25 1 d DG U P E 2
Cl19 Cl 0.0824(8) 0.7942(6) 0.4844(9) 0.081(2) Uani 0.25 1 d DG U P E 2
Cl5 Cl 0.0073(9) 0.6257(6) 0.5206(7) 0.081(2) Uani 0.25 1 d DG U P E 2
Cl21 Cl 0.0731(15) 0.6631(13) 0.4923(10) 0.145(4) Uani 0.25 1 d D . P D 3
Cl11 Cl -0.0829(16) 0.7073(14) 0.5549(10) 0.145(4) Uani 0.25 1 d D . P D 3
Cl23 Cl 0.0214(17) 0.7917(13) 0.4625(10) 0.145(4) Uani 0.25 1 d D . P D 3
C97 C -0.0166(9) 0.7011(16) 0.4903(15) 0.075(7) Uani 0.5 1 d D . P A 1
H97 H -0.027049 0.654797 0.449301 0.090 Uiso 0.5 1 calc R U P A 1
C21 C 0.4274(16) 0.631(3) 0.440(2) 0.102(10) Uani 0.3 1 d D . P C 2
H21A H 0.432749 0.689976 0.450205 0.152 Uiso 0.3 1 d R U P C 2
H21B H 0.462409 0.621086 0.473665 0.152 Uiso 0.3 1 d R U P C 2
H21C H 0.451239 0.618356 0.397925 0.152 Uiso 0.3 1 d R U P C 2
C20 C 0.309(2) 0.4782(13) 0.4108(18) 0.102(10) Uani 0.3 1 d D . P C 2
H20A H 0.343422 0.462914 0.441467 0.152 Uiso 0.3 1 d R U P C 2
H20B H 0.243952 0.443554 0.408867 0.152 Uiso 0.3 1 d R U P C 2
H20C H 0.330812 0.468534 0.367687 0.152 Uiso 0.3 1 d R U P C 2
C23 C 0.284(3) 0.609(2) 0.3892(13) 0.102(10) Uani 0.3 1 d D . P C 2
H23A H 0.217431 0.585477 0.387530 0.152 Uiso 0.3 1 d R U P C 2
H23B H 0.305801 0.670887 0.403930 0.152 Uiso 0.3 1 d R U P C 2
H23C H 0.303601 0.594847 0.345840 0.152 Uiso 0.3 1 d R U P C 2
C49 C -0.075(3) 1.0699(17) 0.6741(18) 0.093(12) Uiso 0.3 1 d D . P B 2
H49A H -0.085907 1.058184 0.718321 0.139 Uiso 0.3 1 calc R U P B 2
H49B H -0.125215 1.085529 0.658541 0.139 Uiso 0.3 1 calc R U P B 2
H49C H -0.015160 1.117620 0.676205 0.139 Uiso 0.3 1 calc R U P B 2
C48 C -0.1742(15) 0.926(2) 0.6077(18) 0.086(11) Uiso 0.3 1 d D . P B 2
H48A H -0.175637 0.881194 0.569013 0.129 Uiso 0.3 1 calc R U P B 2
H48B H -0.213520 0.956241 0.597087 0.129 Uiso 0.3 1 calc R U P B 2
H48C H -0.197680 0.899193 0.644851 0.129 Uiso 0.3 1 calc R U P B 2
C51 C -0.029(3) 1.004(2) 0.5628(12) 0.088(12) Uiso 0.3 1 d D . P B 2
H51A H -0.058779 1.034049 0.540242 0.133 Uiso 0.3 1 calc R U P B 2
H51B H -0.036476 0.948450 0.534050 0.133 Uiso 0.3 1 calc R U P B 2
H51C H 0.037975 1.039393 0.572701 0.133 Uiso 0.3 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -11 30 0.0907
7 -30 0 7.1723
-11 30 -11 0.9396
-1 8 -30 0.1046
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 111.46(8) . . ?
C1 Cu1 P2 112.6(2) . . ?
C1 Cu1 P1 111.8(2) . . ?
C1 Cu1 C2 94.9(3) . . ?
C2 Cu1 P2 116.1(2) . . ?
C2 Cu1 P1 109.1(2) . . ?
C80 P2 Cu1 110.2(2) . . ?
C71 P2 Cu1 117.8(2) . . ?
C71 P2 C80 106.6(3) . . ?
C71 P2 C86 100.7(3) . . ?
C86 P2 Cu1 115.9(3) . . ?
C86 P2 C80 104.3(3) . . ?
C59 P1 Cu1 116.5(2) . . ?
C65 P1 Cu1 112.9(2) . . ?
C65 P1 C59 104.4(3) . . ?
C65 P1 C53 101.1(3) . . ?
C53 P1 Cu1 116.5(3) . . ?
C53 P1 C59 103.6(3) . . ?
C66 O1 C70 114.3(5) . . ?
C1 N1 C3 177.4(7) . . ?
C2 N2 C36 175.7(7) . . ?
C60 C59 P1 117.5(6) . . ?
C64 C59 P1 122.3(5) . . ?
C64 C59 C60 120.2(8) . . ?
O1 C70 C71 114.8(6) . . ?
C69 C70 O1 119.6(6) . . ?
C69 C70 C71 125.6(6) . . ?
C70 C69 C74 116.6(6) . . ?
C70 C69 C68 119.9(6) . . ?
C74 C69 C68 123.4(6) . . ?
N1 C1 Cu1 163.5(6) . . ?
O1 C66 C65 114.4(6) . . ?
C67 C66 O1 120.9(6) . . ?
C67 C66 C65 124.8(6) . . ?
C81 C80 P2 116.9(6) . . ?
C85 C80 P2 123.2(5) . . ?
C85 C80 C81 119.5(7) . . ?
C3 C8 C9 120.3(7) . . ?
C7 C8 C9 121.1(7) . . ?
C7 C8 C3 118.6(7) . . ?
C31 C32 H32 118.4 . . ?
C31 C32 C33 123.1(7) . . ?
C33 C32 H32 118.4 . . ?
C70 C71 P2 119.7(5) . . ?
C70 C71 C72 115.3(6) . . ?
C72 C71 P2 124.8(5) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.9(8) . . ?
C82 C81 H81 120.1 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.5(8) . . ?
C61 C60 H60 120.2 . . ?
C10 C9 C8 118.8(7) . . ?
C14 C9 C8 120.8(7) . . ?
C14 C9 C10 120.4(8) . . ?
N2 C36 C35 118.5(6) . . ?
N2 C36 C31 119.6(6) . . ?
C35 C36 C31 121.9(7) . . ?
C66 C65 P1 117.1(5) . . ?
C66 C65 C79 116.3(6) . . ?
C79 C65 P1 126.4(6) . . ?
C66 C67 C68 117.8(6) . . ?
C66 C67 C77 116.5(7) . . ?
C77 C67 C68 125.7(6) . . ?
C38 C37 C35 122.2(6) . . ?
C38 C37 C42 121.8(7) . . ?
C42 C37 C35 116.0(7) . . ?
C36 C35 C37 121.6(7) . . ?
C36 C35 C34 117.9(7) . . ?
C34 C35 C37 120.5(6) . . ?
N2 C2 Cu1 165.4(6) . . ?
C74 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
C72 C73 C74 122.7(6) . . ?
C32 C31 C36 117.3(6) . . ?
C32 C31 C27 120.8(7) . . ?
C36 C31 C27 121.9(7) . . ?
C87 C86 P2 119.3(6) . . ?
C87 C86 C91 118.7(7) . . ?
C91 C86 P2 121.7(6) . . ?
C69 C74 H74 120.3 . . ?
C73 C74 C69 119.3(7) . . ?
C73 C74 H74 120.3 . . ?
C9 C10 C17 122.4(7) . . ?
C11 C10 C9 118.7(8) . . ?
C11 C10 C17 118.9(7) . . ?
C37 C38 C45 123.4(7) . . ?
C37 C38 C39 118.7(8) . . ?
C39 C38 C45 117.9(8) . . ?
N1 C3 C8 118.7(7) . . ?
N1 C3 C4 119.2(6) . . ?
C8 C3 C4 122.0(7) . . ?
C26 C27 C31 121.6(6) . . ?
C28 C27 C31 119.6(6) . . ?
C28 C27 C26 118.7(6) . . ?
C86 C87 H87 119.1 . . ?
C86 C87 C88 121.9(8) . . ?
C88 C87 H87 119.1 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(7) . . ?
C73 C72 H72 119.9 . . ?
C54 C53 P1 120.9(6) . . ?
C58 C53 P1 118.7(5) . . ?
C58 C53 C54 120.2(7) . . ?
C69 C68 C67 107.0(6) . . ?
C69 C68 C75 109.0(6) . . ?
C69 C68 C76 112.1(6) . . ?
C67 C68 C75 107.4(6) . . ?
C76 C68 C67 112.0(6) . . ?
C76 C68 C75 109.1(7) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 C27 121.4(6) . . ?
C25 C26 H26 119.3 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C84 C83 C82 120.3(8) . . ?
C67 C77 H77 119.9 . . ?
C78 C77 C67 120.2(7) . . ?
C78 C77 H77 119.9 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.1(8) . . ?
C55 C54 H54 120.5 . . ?
C65 C79 H79 119.5 . . ?
C78 C79 C65 120.9(7) . . ?
C78 C79 H79 119.5 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.3(7) . . ?
C62 C61 H61 119.8 . . ?
C80 C85 H85 119.8 . . ?
C80 C85 C84 120.3(7) . . ?
C84 C85 H85 119.8 . . ?
C81 C82 H82 120.1 . . ?
C83 C82 C81 119.7(7) . . ?
C83 C82 H82 120.1 . . ?
C8 C7 H7 119.1 . . ?
C8 C7 C6 121.9(7) . . ?
C6 C7 H7 119.1 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(9) . . ?
C63 C62 H62 119.4 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(8) . . ?
C56 C55 H55 119.8 . . ?
C37 C42 C43 123.3(8) . . ?
C41 C42 C37 116.8(9) . . ?
C41 C42 C43 119.9(8) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121.3(7) . . ?
C79 C78 H78 119.4 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(7) . . ?
C29 C28 H28 120.3 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C25 120.6(7) . . ?
C6 C5 H5 118.4 . . ?
C6 C5 C4 123.2(8) . . ?
C4 C5 H5 118.4 . . ?
C26 C25 C30 118.7(6) . . ?
C26 C25 C4 120.3(6) . . ?
C30 C25 C4 120.4(6) . . ?
C83 C84 C85 120.3(9) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C7 C6 C18 119.5(7) . . ?
C5 C6 C7 117.5(7) . . ?
C5 C6 C18 123.0(8) . . ?
C62 C63 H63 120.6 . . ?
C62 C63 C64 118.7(9) . . ?
C64 C63 H63 120.6 . . ?
C59 C64 C63 120.0(7) . . ?
C59 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C32 C33 C46 122.0(7) . . ?
C34 C33 C32 117.2(7) . . ?
C34 C33 C46 120.8(6) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 C35 122.6(6) . . ?
C33 C34 H34 118.7 . . ?
C68 C75 H75A 109.5 . . ?
C68 C75 H75B 109.5 . . ?
C68 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C42 C41 H41 118.8 . . ?
C40 C41 C42 122.5(8) . . ?
C40 C41 H41 118.8 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(8) . . ?
C57 C56 H56 119.6 . . ?
Cl1 C92 Cl4 110.7(5) . . ?
Cl1 C92 H92 108.9 . . ?
Cl4 C92 H92 108.9 . . ?
Cl10 C92 Cl1 109.1(4) . . ?
Cl10 C92 Cl4 110.2(5) . . ?
Cl10 C92 H92 108.9 . . ?
C3 C4 C25 122.6(7) . . ?
C5 C4 C3 116.7(7) . . ?
C5 C4 C25 120.5(7) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(8) . . ?
C12 C11 H11 119.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(7) . . ?
C30 C29 H29 119.4 . . ?
C89 C90 H90 119.2 . . ?
C89 C90 C91 121.6(8) . . ?
C91 C90 H90 119.2 . . ?
C90 C89 H89 120.1 . . ?
C90 C89 C88 119.8(8) . . ?
C88 C89 H89 120.1 . . ?
C86 C91 C90 118.3(8) . . ?
C86 C91 H91 120.9 . . ?
C90 C91 H91 120.9 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(9) . . ?
C58 C57 H57 120.4 . . ?
C68 C76 H76A 109.5 . . ?
C68 C76 H76B 109.5 . . ?
C68 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C53 C58 C57 120.2(8) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C33 C46 C47 108.7(7) . . ?
C33 C46 C48 104.4(17) . . ?
C50 C46 C33 109.0(7) . . ?
C50 C46 C47 106.7(10) . . ?
C52 C46 C33 115.1(8) . . ?
C52 C46 C47 108.3(9) . . ?
C52 C46 C50 108.8(10) . . ?
C49 C46 C33 107.5(19) . . ?
C49 C46 C48 108.6(17) . . ?
C49 C46 C51 116.2(18) . . ?
C51 C46 C33 112.4(18) . . ?
C51 C46 C48 107.0(16) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(9) . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 119.6(8) . . ?
C41 C40 C44 120.6(9) . . ?
C39 C40 C44 119.9(10) . . ?
C87 C88 C89 119.7(9) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 H88 120.2 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(8) . . ?
C9 C14 C15 121.0(8) . . ?
C13 C14 C9 119.1(8) . . ?
C13 C14 C15 119.9(8) . . ?
C11 C12 C13 119.0(8) . . ?
C11 C12 C16 119.1(9) . . ?
C13 C12 C16 121.8(9) . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C18 C19 109.3(9) . . ?
C6 C18 C22 108.4(8) . . ?
C6 C18 C21 107.1(14) . . ?
C6 C18 C20 118.5(15) . . ?
C6 C18 C23 109.0(13) . . ?
C22 C18 C19 104.8(10) . . ?
C24 C18 C6 112.5(8) . . ?
C24 C18 C19 107.9(10) . . ?
C24 C18 C22 113.6(14) . . ?
C20 C18 C21 111.2(18) . . ?
C20 C18 C23 111.4(19) . . ?
C23 C18 C21 97(3) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl6 C94 Cl14 109.4(5) . . ?
Cl6 C94 H94 108.9 . . ?
Cl8 C94 Cl6 110.5(6) . . ?
Cl8 C94 Cl14 110.3(6) . . ?
Cl8 C94 H94 108.9 . . ?
Cl14 C94 H94 108.9 . . ?
Cl16 C93 Cl18 109.6(7) . . ?
Cl16 C93 H93 108.3 . . ?
Cl18 C93 H93 108.3 . . ?
Cl3 C93 Cl16 111.4(7) . . ?
Cl3 C93 Cl18 110.9(8) . . ?
Cl3 C93 H93 108.3 . . ?
Cl12 C033 Cl24 108.2(7) . . ?
Cl12 C033 H033 109.8 . . ?
Cl22 C033 Cl12 111.8(7) . . ?
Cl22 C033 Cl24 107.4(7) . . ?
Cl22 C033 H033 109.8 . . ?
Cl24 C033 H033 109.8 . . ?
Cl20 C98 H98 108.6 . . ?
Cl13 C98 Cl20 108.4(7) . . ?
Cl13 C98 Cl7 112.3(8) . . ?
Cl13 C98 H98 108.6 . . ?
Cl7 C98 Cl20 110.2(6) . . ?
Cl7 C98 H98 108.6 . . ?
F4 B1 F1 107.5(9) . . ?
F4 B1 F2 107.6(11) . . ?
F3 B1 F4 110.9(12) . . ?
F3 B1 F1 110.2(11) . . ?
F3 B1 F2 112.7(11) . . ?
F2 B1 F1 107.8(11) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 110.1 . . ?
C18 C19 H19C 109.0 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl21 C96 H96 115.2 . . ?
Cl11 C96 H96 115.2 . . ?
Cl11 C96 Cl21 110(3) . . ?
Cl23 C96 H96 115.2 . . ?
Cl23 C96 Cl21 99(3) . . ?
Cl23 C96 Cl11 100(3) . . ?
C18 C22 H22A 109.8 . . ?
C18 C22 H22B 109.0 . . ?
C18 C22 H22C 109.6 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C18 C24 H24A 108.1 . . ?
C18 C24 H24B 109.9 . . ?
C18 C24 H24C 110.4 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl9 C95 H95 107.5 . . ?
Cl9 C95 Cl19 111.4 . . ?
Cl19 C95 H95 107.5 . . ?
Cl5 C95 H95 107.5 . . ?
Cl5 C95 Cl9 111.4 . . ?
Cl5 C95 Cl19 111.4 . . ?
Cl15 C97 Cl2 119.0(10) . . ?
Cl15 C97 H97 96.8 . . ?
Cl2 C97 H97 96.8 . . ?
Cl17 C97 Cl15 116.7(9) . . ?
Cl17 C97 Cl2 120.2(9) . . ?
Cl17 C97 H97 96.8 . . ?
C18 C21 H21A 109.0 . . ?
C18 C21 H21B 108.4 . . ?
C18 C21 H21C 111.0 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C20 H20A 106.0 . . ?
C18 C20 H20B 109.6 . . ?
C18 C20 H20C 112.8 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C23 H23A 108.6 . . ?
C18 C23 H23B 109.2 . . ?
C18 C23 H23C 110.6 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
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 2.2943(19) . ?
Cu1 P1 2.305(2) . ?
Cu1 C1 1.939(7) . ?
Cu1 C2 1.947(9) . ?
P2 C80 1.821(7) . ?
P2 C71 1.811(7) . ?
P2 C86 1.821(7) . ?
P1 C59 1.839(8) . ?
P1 C65 1.819(7) . ?
P1 C53 1.835(7) . ?
Cl1 C92 1.751(9) . ?
Cl4 C92 1.764(8) . ?
Cl6 C94 1.755(13) . ?
Cl8 C94 1.738(9) . ?
Cl10 C92 1.748(10) . ?
Cl12 C033 1.729(12) . ?
Cl14 C94 1.755(12) . ?
Cl16 C93 1.748(13) . ?
Cl18 C93 1.751(15) . ?
Cl20 C98 1.780(14) . ?
Cl22 C033 1.695(13) . ?
Cl24 C033 1.808(13) . ?
Cl3 C93 1.693(13) . ?
Cl13 C98 1.692(12) . ?
O1 C70 1.399(7) . ?
O1 C66 1.392(7) . ?
Cl7 C98 1.724(13) . ?
Cl15 C97 1.656(13) . ?
N1 C1 1.143(9) . ?
N1 C3 1.396(10) . ?
N2 C36 1.387(9) . ?
N2 C2 1.144(10) . ?
Cl2 C97 1.673(13) . ?
C59 C60 1.383(10) . ?
C59 C64 1.362(11) . ?
C70 C69 1.366(9) . ?
C70 C71 1.406(9) . ?
C69 C74 1.407(9) . ?
C69 C68 1.510(10) . ?
F4 B1 1.336(15) . ?
F1 B1 1.396(15) . ?
C66 C65 1.394(9) . ?
C66 C67 1.377(10) . ?
C80 C81 1.402(10) . ?
C80 C85 1.363(11) . ?
C8 C9 1.495(11) . ?
C8 C3 1.402(9) . ?
C8 C7 1.372(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.366(11) . ?
C32 C33 1.408(10) . ?
C71 C72 1.415(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.393(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.396(12) . ?
C9 C10 1.403(11) . ?
C9 C14 1.394(11) . ?
C36 C35 1.388(9) . ?
C36 C31 1.421(10) . ?
C65 C79 1.397(9) . ?
C67 C68 1.531(10) . ?
C67 C77 1.404(9) . ?
C37 C35 1.516(10) . ?
C37 C38 1.368(12) . ?
C37 C42 1.414(10) . ?
C35 C34 1.392(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.390(11) . ?
C73 C72 1.356(11) . ?
C31 C27 1.486(9) . ?
C86 C87 1.371(12) . ?
C86 C91 1.409(10) . ?
C74 H74 0.9500 . ?
C10 C11 1.398(12) . ?
C10 C17 1.494(12) . ?
C38 C45 1.509(11) . ?
C38 C39 1.407(11) . ?
C3 C4 1.414(11) . ?
C27 C26 1.408(9) . ?
C27 C28 1.403(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.381(11) . ?
C72 H72 0.9500 . ?
C53 C54 1.392(10) . ?
C53 C58 1.388(12) . ?
C68 C75 1.542(12) . ?
C68 C76 1.525(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.396(9) . ?
Cl17 C97 1.646(12) . ?
C83 H83 0.9500 . ?
C83 C82 1.386(13) . ?
C83 C84 1.362(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.387(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.409(10) . ?
C79 H79 0.9500 . ?
C79 C78 1.364(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.338(14) . ?
C85 H85 0.9500 . ?
C85 C84 1.404(11) . ?
C82 H82 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.424(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.360(14) . ?
C42 C41 1.409(12) . ?
C42 C43 1.483(14) . ?
C78 H78 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.400(10) . ?
C30 H30 0.9500 . ?
C30 C25 1.397(10) . ?
C30 C29 1.372(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(11) . ?
C5 C4 1.401(11) . ?
C25 C4 1.477(10) . ?
C84 H84 0.9500 . ?
C6 C18 1.513(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.408(12) . ?
C64 H64 0.9500 . ?
C33 C34 1.388(11) . ?
C33 C46 1.535(9) . ?
C34 H34 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C40 1.347(14) . ?
C56 H56 0.9500 . ?
C56 C57 1.398(13) . ?
C92 H92 1.0000 . ?
C11 H11 0.9500 . ?
C11 C12 1.380(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C29 H29 0.9500 . ?
C90 H90 0.9500 . ?
C90 C89 1.353(14) . ?
C90 C91 1.409(11) . ?
C89 H89 0.9500 . ?
C89 C88 1.381(13) . ?
C91 H91 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.394(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
F3 B1 1.315(15) . ?
C58 H58 0.9500 . ?
C46 C47 1.552(12) . ?
C46 C50 1.517(13) . ?
C46 C52 1.507(12) . ?
C46 C49 1.509(16) . ?
C46 C48 1.544(16) . ?
C46 C51 1.522(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(13) . ?
C40 C44 1.541(12) . ?
C88 H88 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.392(13) . ?
C13 C12 1.388(13) . ?
C14 C15 1.521(12) . ?
C12 C16 1.523(13) . ?
F2 B1 1.379(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 C19 1.547(13) . ?
C18 C22 1.537(13) . ?
C18 C24 1.508(13) . ?
C18 C21 1.541(16) . ?
C18 C20 1.524(16) . ?
C18 C23 1.539(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C94 H94 1.0000 . ?
C93 H93 1.0000 . ?
C033 H033 1.0000 . ?
C98 H98 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C19 H19A 0.9601 . ?
C19 H19B 0.9601 . ?
C19 H19C 0.9601 . ?
C96 H96 1.0000 . ?
C96 Cl21 1.83(4) . ?
C96 Cl11 1.83(4) . ?
C96 Cl23 1.82(4) . ?
C22 H22A 0.9599 . ?
C22 H22B 0.9599 . ?
C22 H22C 0.9600 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9601 . ?
C95 H95 1.0000 . ?
C95 Cl9 1.7831 . ?
C95 Cl19 1.7832 . ?
C95 Cl5 1.7829 . ?
C97 H97 1.0000 . ?
C21 H21A 0.9602 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9597 . ?
C20 H20A 0.9598 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9601 . ?
C23 H23A 0.9598 . ?
C23 H23B 0.9597 . ?
C23 H23C 0.9601 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
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
Cu1 P2 C80 C81 -62.7(5) . . . . ?
Cu1 P2 C80 C85 110.9(5) . . . . ?
Cu1 P2 C71 C70 -39.7(7) . . . . ?
Cu1 P2 C71 C72 134.2(6) . . . . ?
Cu1 P2 C86 C87 -37.4(7) . . . . ?
Cu1 P2 C86 C91 149.3(5) . . . . ?
Cu1 P1 C59 C60 50.2(6) . . . . ?
Cu1 P1 C59 C64 -130.9(5) . . . . ?
Cu1 P1 C65 C66 53.0(6) . . . . ?
Cu1 P1 C65 C79 -121.9(6) . . . . ?
Cu1 P1 C53 C54 -142.7(5) . . . . ?
Cu1 P1 C53 C58 42.5(7) . . . . ?
P2 C80 C81 C82 175.2(5) . . . . ?
P2 C80 C85 C84 -174.7(5) . . . . ?
P2 C71 C72 C73 -170.4(6) . . . . ?
P2 C86 C87 C88 -173.6(7) . . . . ?
P2 C86 C91 C90 174.0(6) . . . . ?
P1 C59 C60 C61 177.9(5) . . . . ?
P1 C59 C64 C63 -179.2(5) . . . . ?
P1 C65 C79 C78 173.7(7) . . . . ?
P1 C53 C54 C55 -173.7(6) . . . . ?
P1 C53 C58 C57 172.5(7) . . . . ?
O1 C70 C69 C74 -178.1(6) . . . . ?
O1 C70 C69 C68 -1.1(10) . . . . ?
O1 C70 C71 P2 -8.9(9) . . . . ?
O1 C70 C71 C72 176.7(6) . . . . ?
O1 C66 C65 P1 5.2(8) . . . . ?
O1 C66 C65 C79 -179.5(6) . . . . ?
O1 C66 C67 C68 3.5(10) . . . . ?
O1 C66 C67 C77 -178.2(7) . . . . ?
N1 C3 C4 C5 171.6(7) . . . . ?
N1 C3 C4 C25 -13.9(11) . . . . ?
N2 C36 C35 C37 -3.9(10) . . . . ?
N2 C36 C35 C34 178.2(6) . . . . ?
N2 C36 C31 C32 -177.6(6) . . . . ?
N2 C36 C31 C27 2.1(10) . . . . ?
C59 P1 C65 C66 -74.6(6) . . . . ?
C59 P1 C65 C79 110.6(7) . . . . ?
C59 P1 C53 C54 -13.4(7) . . . . ?
C59 P1 C53 C58 171.8(6) . . . . ?
C59 C60 C61 C62 0.6(11) . . . . ?
C70 O1 C66 C65 -147.3(6) . . . . ?
C70 O1 C66 C67 33.8(9) . . . . ?
C70 C69 C74 C73 -1.2(11) . . . . ?
C70 C69 C68 C67 35.0(9) . . . . ?
C70 C69 C68 C75 -80.9(8) . . . . ?
C70 C69 C68 C76 158.2(7) . . . . ?
C70 C71 C72 C73 3.8(11) . . . . ?
C69 C70 C71 P2 168.3(6) . . . . ?
C69 C70 C71 C72 -6.2(11) . . . . ?
C66 O1 C70 C69 -35.2(9) . . . . ?
C66 O1 C70 C71 142.1(6) . . . . ?
C66 C65 C79 C78 -1.2(12) . . . . ?
C66 C67 C68 C69 -35.9(9) . . . . ?
C66 C67 C68 C75 81.0(8) . . . . ?
C66 C67 C68 C76 -159.2(7) . . . . ?
C66 C67 C77 C78 -3.8(12) . . . . ?
C80 P2 C71 C70 84.7(6) . . . . ?
C80 P2 C71 C72 -101.4(7) . . . . ?
C80 P2 C86 C87 -158.8(6) . . . . ?
C80 P2 C86 C91 28.0(7) . . . . ?
C80 C81 C82 C83 -1.0(10) . . . . ?
C80 C85 C84 C83 0.7(11) . . . . ?
C8 C9 C10 C11 -179.4(7) . . . . ?
C8 C9 C10 C17 2.6(12) . . . . ?
C8 C9 C14 C13 179.0(8) . . . . ?
C8 C9 C14 C15 -3.1(12) . . . . ?
C8 C3 C4 C5 -4.1(11) . . . . ?
C8 C3 C4 C25 170.3(7) . . . . ?
C8 C7 C6 C5 -4.0(12) . . . . ?
C8 C7 C6 C18 175.9(8) . . . . ?
C32 C31 C27 C26 -127.1(8) . . . . ?
C32 C31 C27 C28 48.6(11) . . . . ?
C32 C33 C34 C35 1.3(11) . . . . ?
C32 C33 C46 C47 -50.8(11) . . . . ?
C32 C33 C46 C50 65.1(11) . . . . ?
C32 C33 C46 C52 -172.5(10) . . . . ?
C32 C33 C46 C49 -117.8(16) . . . . ?
C32 C33 C46 C48 127.0(15) . . . . ?
C32 C33 C46 C51 11.3(17) . . . . ?
C71 P2 C80 C81 168.3(5) . . . . ?
C71 P2 C80 C85 -18.0(6) . . . . ?
C71 P2 C86 C87 90.9(6) . . . . ?
C71 P2 C86 C91 -82.4(6) . . . . ?
C71 C70 C69 C74 4.9(11) . . . . ?
C71 C70 C69 C68 -178.1(7) . . . . ?
C81 C80 C85 C84 -1.2(10) . . . . ?
C60 C59 C64 C63 -0.2(10) . . . . ?
C60 C61 C62 C63 1.2(12) . . . . ?
C9 C8 C3 N1 10.8(11) . . . . ?
C9 C8 C3 C4 -173.5(7) . . . . ?
C9 C8 C7 C6 177.6(7) . . . . ?
C9 C10 C11 C12 0.8(13) . . . . ?
C36 C35 C34 C33 -0.5(11) . . . . ?
C36 C31 C27 C26 53.2(11) . . . . ?
C36 C31 C27 C28 -131.1(8) . . . . ?
C65 P1 C59 C60 175.5(5) . . . . ?
C65 P1 C59 C64 -5.6(6) . . . . ?
C65 P1 C53 C54 94.5(6) . . . . ?
C65 P1 C53 C58 -80.2(7) . . . . ?
C65 C66 C67 C68 -175.2(7) . . . . ?
C65 C66 C67 C77 3.1(12) . . . . ?
C65 C79 C78 C77 0.4(13) . . . . ?
C67 C66 C65 P1 -176.1(6) . . . . ?
C67 C66 C65 C79 -0.7(11) . . . . ?
C67 C77 C78 C79 2.2(13) . . . . ?
C37 C35 C34 C33 -178.4(7) . . . . ?
C37 C38 C39 C40 -0.5(11) . . . . ?
C37 C42 C41 C40 -0.4(13) . . . . ?
C35 C36 C31 C32 1.7(10) . . . . ?
C35 C36 C31 C27 -178.5(7) . . . . ?
C35 C37 C38 C45 -4.1(11) . . . . ?
C35 C37 C38 C39 177.2(6) . . . . ?
C35 C37 C42 C41 -176.8(7) . . . . ?
C35 C37 C42 C43 5.2(11) . . . . ?
C31 C32 C33 C34 -0.6(11) . . . . ?
C31 C32 C33 C46 -178.1(7) . . . . ?
C31 C36 C35 C37 176.8(7) . . . . ?
C31 C36 C35 C34 -1.1(10) . . . . ?
C31 C27 C26 C25 174.4(8) . . . . ?
C31 C27 C28 C29 -175.9(8) . . . . ?
C86 P2 C80 C81 62.3(6) . . . . ?
C86 P2 C80 C85 -124.1(6) . . . . ?
C86 P2 C71 C70 -166.7(6) . . . . ?
C86 P2 C71 C72 7.2(7) . . . . ?
C86 C87 C88 C89 0.6(13) . . . . ?
C74 C69 C68 C67 -148.2(7) . . . . ?
C74 C69 C68 C75 95.9(8) . . . . ?
C74 C69 C68 C76 -25.0(11) . . . . ?
C74 C73 C72 C71 -0.6(13) . . . . ?
C10 C9 C14 C13 0.2(12) . . . . ?
C10 C9 C14 C15 178.1(8) . . . . ?
C10 C11 C12 C13 -0.5(14) . . . . ?
C10 C11 C12 C16 177.5(9) . . . . ?
C38 C37 C35 C36 71.1(9) . . . . ?
C38 C37 C35 C34 -111.0(8) . . . . ?
C38 C37 C42 C41 2.2(11) . . . . ?
C38 C37 C42 C43 -175.8(8) . . . . ?
C38 C39 C40 C41 2.3(12) . . . . ?
C38 C39 C40 C44 -178.8(8) . . . . ?
C3 C8 C9 C10 63.6(10) . . . . ?
C3 C8 C9 C14 -115.2(9) . . . . ?
C3 C8 C7 C6 0.8(12) . . . . ?
C27 C26 C25 C30 1.5(12) . . . . ?
C27 C26 C25 C4 -170.3(8) . . . . ?
C27 C28 C29 C30 1.3(14) . . . . ?
C87 C86 C91 C90 0.7(11) . . . . ?
C72 C73 C74 C69 -0.9(13) . . . . ?
C53 P1 C59 C60 -79.1(6) . . . . ?
C53 P1 C59 C64 99.8(6) . . . . ?
C53 P1 C65 C66 178.1(6) . . . . ?
C53 P1 C65 C79 3.3(8) . . . . ?
C53 C54 C55 C56 2.1(12) . . . . ?
C68 C69 C74 C73 -178.0(7) . . . . ?
C68 C67 C77 C78 174.4(8) . . . . ?
C26 C27 C28 C29 -0.1(13) . . . . ?
C26 C25 C4 C3 -49.0(11) . . . . ?
C26 C25 C4 C5 125.3(8) . . . . ?
C77 C67 C68 C69 146.0(7) . . . . ?
C77 C67 C68 C75 -97.1(9) . . . . ?
C77 C67 C68 C76 22.7(11) . . . . ?
C54 C53 C58 C57 -2.3(13) . . . . ?
C54 C55 C56 C57 -3.7(14) . . . . ?
C61 C62 C63 C64 -2.5(12) . . . . ?
C85 C80 C81 C82 1.4(10) . . . . ?
C82 C83 C84 C85 -0.3(11) . . . . ?
C7 C8 C9 C10 -113.1(9) . . . . ?
C7 C8 C9 C14 68.0(11) . . . . ?
C7 C8 C3 N1 -172.3(7) . . . . ?
C7 C8 C3 C4 3.4(11) . . . . ?
C7 C6 C18 C19 -57.1(12) . . . . ?
C7 C6 C18 C22 56.6(12) . . . . ?
C7 C6 C18 C24 -177.0(12) . . . . ?
C7 C6 C18 C21 -123(2) . . . . ?
C7 C6 C18 C20 4(2) . . . . ?
C7 C6 C18 C23 132.8(18) . . . . ?
C62 C63 C64 C59 2.0(11) . . . . ?
C55 C56 C57 C58 2.3(15) . . . . ?
C42 C37 C35 C36 -109.9(8) . . . . ?
C42 C37 C35 C34 68.0(9) . . . . ?
C42 C37 C38 C45 177.0(7) . . . . ?
C42 C37 C38 C39 -1.7(11) . . . . ?
C42 C41 C40 C39 -1.8(14) . . . . ?
C42 C41 C40 C44 179.3(8) . . . . ?
C28 C27 C26 C25 -1.3(12) . . . . ?
C30 C25 C4 C3 139.4(8) . . . . ?
C30 C25 C4 C5 -46.3(11) . . . . ?
C5 C6 C18 C19 122.8(11) . . . . ?
C5 C6 C18 C22 -123.5(11) . . . . ?
C5 C6 C18 C24 2.9(15) . . . . ?
C5 C6 C18 C21 57(2) . . . . ?
C5 C6 C18 C20 -176.1(18) . . . . ?
C5 C6 C18 C23 -47(2) . . . . ?
C25 C30 C29 C28 -1.1(14) . . . . ?
C84 C83 C82 C81 0.5(11) . . . . ?
C6 C5 C4 C3 0.7(12) . . . . ?
C6 C5 C4 C25 -173.9(7) . . . . ?
C64 C59 C60 C61 -1.0(10) . . . . ?
C33 C32 C31 C36 -0.8(11) . . . . ?
C33 C32 C31 C27 179.4(7) . . . . ?
C34 C33 C46 C47 131.8(10) . . . . ?
C34 C33 C46 C50 -112.3(10) . . . . ?
C34 C33 C46 C52 10.2(13) . . . . ?
C34 C33 C46 C49 64.9(17) . . . . ?
C34 C33 C46 C48 -50.3(16) . . . . ?
C34 C33 C46 C51 -166.0(16) . . . . ?
C56 C57 C58 C53 0.7(14) . . . . ?
C4 C5 C6 C7 3.2(12) . . . . ?
C4 C5 C6 C18 -176.6(8) . . . . ?
C43 C42 C41 C40 177.7(9) . . . . ?
C45 C38 C39 C40 -179.3(7) . . . . ?
C29 C30 C25 C26 -0.2(13) . . . . ?
C29 C30 C25 C4 171.5(8) . . . . ?
C90 C89 C88 C87 -1.4(14) . . . . ?
C89 C90 C91 C86 -1.6(12) . . . . ?
C91 C86 C87 C88 -0.2(12) . . . . ?
C91 C90 C89 C88 2.0(14) . . . . ?
C58 C53 C54 C55 0.9(11) . . . . ?
C46 C33 C34 C35 178.8(7) . . . . ?
C14 C9 C10 C11 -0.6(12) . . . . ?
C14 C9 C10 C17 -178.5(8) . . . . ?
C14 C13 C12 C11 0.1(14) . . . . ?
C14 C13 C12 C16 -177.8(9) . . . . ?
C12 C13 C14 C9 0.1(13) . . . . ?
C12 C13 C14 C15 -177.8(9) . . . . ?
C17 C10 C11 C12 178.8(9) . . . . ?
