#------------------------------------------------------------------------------
#$Date: 2023-02-28 12:24:51 +0200 (Tue, 28 Feb 2023) $
#$Revision: 281171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062332.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_7062332
loop_
_publ_author_name
'Tong, Jin'
'Zhao, Li-Rong'
'Zhang, Jin'
'Wang, Xia-Yan'
'Yu, Yan-Min'
'Yu, Shu-Yan'
_publ_section_title
;
 Heteroleptic copper(i) complexes bearing functionalized
 1H-pyrazole-bipyridine ligands: synthesis, photophysical properties,
 crystal structures, and applications in halogen sensing
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4374
_journal_page_last               4385
_journal_paper_doi               10.1039/D2NJ05408F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety
'C43 H38 Cu N6 P2, B F4, 0.25(C6 H14 O), 0.25(H2 O)'
_chemical_formula_sum            'C44.5 H42 B Cu F4 N6 O0.5 P2'
_chemical_formula_weight         881.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-01-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-08 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1862(6)
_cell_length_b                   20.5002(7)
_cell_length_c                   25.9562(8)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.30
_cell_volume                     9304.0(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76244
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.987
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1495 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.6986.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         18247
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1897P)²+19.0238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.3482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10018
_reflns_number_total             18247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05408f2.cif
_cod_data_source_block           20210701li_lidz7493_0m
_cod_original_formula_sum        'C44.50 H42 B Cu F4 N6 O0.50 P2'
_cod_database_code               7062332
_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   0.906
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C88-C87 = C89-C87
 1.55 with sigma of 0.02
 O1-C87
 1.41 with sigma of 0.02
 C39-C38 = C40-C39 = C41-C40 = C42-C41 = C43-C42 = C43-C38
 1.38 with sigma of 0.02
 C76-C75 = C77-C76 = C78-C77 = C79-C78 = C80-C79 = C80-C75
 1.38 with sigma of 0.02
 C88-C89
 2.55 with sigma of 0.04
 C88-O1 \\sim O1-C89
 with sigma of 0.02
 C39-C38 \\sim C40-C39 \\sim C41-C40 \\sim C42-C41 \\sim C43-C42 \\sim C43-C38
 with sigma of 0.01
 C76-C75 \\sim C77-C76 \\sim C78-C77 \\sim C79-C78 \\sim C80-C79 \\sim C80-C75
 with sigma of 0.02
3. Rigid bond restraints
 C60, C61, C62, C63, C64, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66, C67, C68, C69, C70, C71
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C87 \\sim C88 \\sim C89: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: O2(0.25) H2A(0.25) H2B(0.25) O3(0.25) H3A(0.25) H3B(0.25)
6.a Riding coordinates:
 C87(H87), O2(H2A,H2B), O3(H3A,H3B)
6.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B)
6.c Me refined with riding coordinates:
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C)
6.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  N10(H10A), N12(H12A), C44(H44), C45(H45), C47(H47), C50(H50), C51(H51),
 C52(H52), C53(H53), C55(H55), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84),
  C85(H85), C86(H86)
6.e Fitted hexagon refined as free rotating group:
 C60(C61,C62,C63,C64,C65), C66(C67,C68,C69,C70,C71), C81(C82,C83,C84,C85,C86)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.55583(5) -0.39934(4) 0.79324(3) 0.0537(3) Uani 1 1 d . . . . .
P1 P 0.58086(11) -0.36866(9) 0.87957(7) 0.0568(5) Uani 1 1 d . . . . .
P2 P 0.62342(11) -0.49280(9) 0.80022(7) 0.0592(5) Uani 1 1 d . . . . .
N1 N 0.4445(3) -0.4110(3) 0.7467(2) 0.0582(15) Uani 1 1 d . . . . .
N2 N 0.5513(3) -0.3300(3) 0.7348(2) 0.0518(13) Uani 1 1 d . . . . .
N3 N 0.1266(3) -0.4840(3) 0.5789(2) 0.0691(18) Uani 1 1 d . . . . .
H3 H 0.088317 -0.510156 0.569054 0.083 Uiso 1 1 calc R U . . .
N4 N 0.1402(3) -0.4328(3) 0.5498(2) 0.0649(16) Uani 1 1 d . . . . .
N5 N 0.5264(3) -0.0957(3) 0.5662(2) 0.0663(17) Uani 1 1 d . . . . .
H5 H 0.546799 -0.062592 0.555167 0.080 Uiso 1 1 calc R U . . .
N6 N 0.4550(3) -0.1177(3) 0.5459(2) 0.0516(13) Uani 1 1 d . . . . .
C1 C 0.3936(4) -0.4568(4) 0.7519(3) 0.072(2) Uani 1 1 d . . . . .
H1 H 0.406023 -0.483056 0.782252 0.086 Uiso 1 1 calc R U . . .
C2 C 0.3250(4) -0.4665(4) 0.7150(3) 0.074(2) Uani 1 1 d . . . . .
H2 H 0.291847 -0.498519 0.720680 0.088 Uiso 1 1 calc R U . . .
C3 C 0.3045(4) -0.4285(4) 0.6690(3) 0.0620(19) Uani 1 1 d . . . . .
C4 C 0.3564(4) -0.3805(3) 0.6637(3) 0.0562(17) Uani 1 1 d . . . . .
H4 H 0.345188 -0.353547 0.633769 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4245(4) -0.3734(3) 0.7031(2) 0.0491(15) Uani 1 1 d . . . . .
C6 C 0.2329(4) -0.4389(4) 0.6264(3) 0.0613(19) Uani 1 1 d . . . . .
C7 C 0.1804(5) -0.4879(4) 0.6244(3) 0.076(2) Uani 1 1 d . . . . .
H7 H 0.182625 -0.518721 0.651060 0.091 Uiso 1 1 calc R U . . .
C8 C 0.2060(4) -0.4053(3) 0.5792(3) 0.0601(18) Uani 1 1 d . . . . .
H8 H 0.229504 -0.369071 0.568979 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6058(4) -0.2875(4) 0.7300(3) 0.0628(19) Uani 1 1 d . . . . .
H9 H 0.653758 -0.289882 0.754595 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5937(4) -0.2409(4) 0.6907(3) 0.067(2) Uani 1 1 d . . . . .
H10 H 0.633690 -0.213666 0.688588 0.080 Uiso 1 1 calc R U . . .
C11 C 0.5235(4) -0.2340(3) 0.6545(2) 0.0508(15) Uani 1 1 d . . . . .
C12 C 0.4664(4) -0.2774(3) 0.6587(3) 0.0523(16) Uani 1 1 d . . . . .
H12 H 0.417647 -0.274447 0.635130 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4829(4) -0.3247(3) 0.6980(2) 0.0516(16) Uani 1 1 d . . . . .
C14 C 0.5088(4) -0.1833(3) 0.6133(3) 0.0531(16) Uani 1 1 d . . . . .
C15 C 0.5593(4) -0.1341(4) 0.6061(3) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.609609 -0.129684 0.626915 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4426(4) -0.1698(3) 0.5733(3) 0.0535(16) Uani 1 1 d . . . . .
H16 H 0.397105 -0.193182 0.566536 0.064 Uiso 1 1 calc R U . . .
C17 C 0.5124(5) -0.3223(4) 0.9032(3) 0.069(2) Uani 1 1 d . . . . .
C18 C 0.4352(5) -0.3282(4) 0.8771(4) 0.080(2) Uani 1 1 d . . . . .
H18 H 0.419940 -0.355032 0.847154 0.096 Uiso 1 1 calc R U . . .
C19 C 0.3798(6) -0.2949(5) 0.8949(5) 0.096(3) Uani 1 1 d . . . . .
H19 H 0.328205 -0.300334 0.877498 0.116 Uiso 1 1 calc R U . . .
C20 C 0.4018(7) -0.2547(5) 0.9375(5) 0.101(3) Uani 1 1 d . . . . .
H20 H 0.365328 -0.231496 0.948995 0.121 Uiso 1 1 calc R U . . .
C21 C 0.4765(7) -0.2481(6) 0.9635(5) 0.106(3) Uani 1 1 d . . . . .
H21 H 0.490768 -0.220532 0.993000 0.127 Uiso 1 1 calc R U . . .
C22 C 0.5327(6) -0.2814(5) 0.9472(4) 0.087(3) Uani 1 1 d . . . . .
H22 H 0.583909 -0.276147 0.965821 0.105 Uiso 1 1 calc R U . . .
C23 C 0.6692(5) -0.3231(4) 0.9058(3) 0.0648(19) Uani 1 1 d . . . . .
C24 C 0.7265(5) -0.3408(5) 0.9512(3) 0.086(3) Uani 1 1 d . . . . .
H24 H 0.719567 -0.377322 0.970663 0.103 Uiso 1 1 calc R U . . .
C25 C 0.7941(6) -0.3050(6) 0.9682(5) 0.111(4) Uani 1 1 d . . . . .
H25 H 0.830806 -0.316493 0.999587 0.134 Uiso 1 1 calc R U . . .
C26 C 0.8056(7) -0.2548(7) 0.9396(5) 0.122(4) Uani 1 1 d . . . . .
H26 H 0.851593 -0.232137 0.950240 0.146 Uiso 1 1 calc R U . . .
C27 C 0.7501(7) -0.2350(6) 0.8937(4) 0.122(5) Uani 1 1 d . . . . .
H27 H 0.758870 -0.199103 0.874301 0.147 Uiso 1 1 calc R U . . .
C28 C 0.6802(6) -0.2696(5) 0.8767(3) 0.089(3) Uani 1 1 d . . . . .
H28 H 0.642384 -0.256421 0.846507 0.107 Uiso 1 1 calc R U . . .
C29 C 0.5934(5) -0.4416(4) 0.9224(3) 0.0663(19) Uani 1 1 d . . . . .
H29A H 0.610317 -0.427787 0.959571 0.080 Uiso 1 1 calc R U . . .
H29B H 0.543928 -0.462446 0.917100 0.080 Uiso 1 1 calc R U . . .
C30 C 0.6497(5) -0.4923(4) 0.9130(3) 0.066(2) Uani 1 1 d . . . . .
H30A H 0.695653 -0.469863 0.910608 0.079 Uiso 1 1 calc R U . . .
H30B H 0.663922 -0.520908 0.943874 0.079 Uiso 1 1 calc R U . . .
C31 C 0.6204(5) -0.5339(4) 0.8630(3) 0.068(2) Uani 1 1 d . . . . .
H31A H 0.568063 -0.546538 0.860131 0.081 Uiso 1 1 calc R U . . .
H31B H 0.650810 -0.573387 0.866988 0.081 Uiso 1 1 calc R U . . .
C32 C 0.7262(5) -0.4855(4) 0.8098(3) 0.069(2) Uani 1 1 d . . . . .
C33 C 0.7608(5) -0.4245(5) 0.8198(3) 0.078(2) Uani 1 1 d . . . . .
H33 H 0.730847 -0.387559 0.818767 0.094 Uiso 1 1 calc R U . . .
C34 C 0.8409(6) -0.4182(6) 0.8314(5) 0.100(3) Uani 1 1 d . . . . .
H34 H 0.863233 -0.377130 0.837668 0.120 Uiso 1 1 calc R U . . .
C35 C 0.8848(7) -0.4706(7) 0.8336(6) 0.128(4) Uani 1 1 d . . . . .
H35 H 0.937607 -0.465675 0.841959 0.154 Uiso 1 1 calc R U . . .
C36 C 0.8535(7) -0.5317(7) 0.8236(6) 0.134(5) Uani 1 1 d . . . . .
H36 H 0.884680 -0.567914 0.824525 0.161 Uiso 1 1 calc R U . . .
C37 C 0.7736(6) -0.5390(5) 0.8118(5) 0.111(4) Uani 1 1 d . . . . .
H37 H 0.752217 -0.580401 0.805327 0.133 Uiso 1 1 calc R U . . .
C38 C 0.5948(4) -0.5584(4) 0.7511(3) 0.071(2) Uani 1 1 d D . . . .
C39 C 0.6285(7) -0.5670(5) 0.7105(4) 0.113(4) Uani 1 1 d D . . . .
H39 H 0.666686 -0.538234 0.707532 0.136 Uiso 1 1 calc R U . . .
C40 C 0.6077(7) -0.6167(6) 0.6739(5) 0.125(4) Uani 1 1 d D . . . .
H40 H 0.633520 -0.622449 0.647884 0.150 Uiso 1 1 calc R U . . .
C41 C 0.5495(6) -0.6575(5) 0.6755(4) 0.106(3) Uani 1 1 d D . . . .
H41 H 0.531420 -0.688526 0.648931 0.128 Uiso 1 1 calc R U . . .
C42 C 0.5187(7) -0.6514(5) 0.7173(4) 0.106(3) Uani 1 1 d D . . . .
H42 H 0.481629 -0.681049 0.720758 0.127 Uiso 1 1 calc R U . . .
C43 C 0.5407(5) -0.6029(4) 0.7543(4) 0.089(3) Uani 1 1 d D . . . .
H43 H 0.518175 -0.600109 0.782326 0.107 Uiso 1 1 calc R U . . .
Cu2 Cu 1.02793(5) 0.13050(5) 0.80202(3) 0.0650(3) Uani 1 1 d . . . . .
P3 P 1.11276(13) 0.07572(14) 0.86432(10) 0.0880(8) Uani 1 1 d . . . . .
P4 P 0.97967(17) 0.20467(12) 0.84854(8) 0.0862(8) Uani 1 1 d . . . . .
N7 N 1.0466(3) 0.1756(3) 0.7360(2) 0.0608(15) Uani 1 1 d . . . . .
N8 N 0.9429(3) 0.0897(3) 0.7425(2) 0.0591(15) Uani 1 1 d . . . . .
N9 N 1.0288(3) 0.4087(3) 0.5696(2) 0.0603(15) Uani 1 1 d . . . . .
N10 N 0.9659(3) 0.3783(3) 0.5407(2) 0.0608(16) Uani 1 1 d . . . . .
H10A H 0.935227 0.393322 0.511745 0.073 Uiso 1 1 calc R U . . .
N11 N 0.6308(3) 0.0068(3) 0.5726(2) 0.0590(15) Uani 1 1 d . . . . .
N12 N 0.6480(3) 0.0529(3) 0.5401(2) 0.0573(14) Uani 1 1 d . . . . .
H12A H 0.620865 0.064000 0.508689 0.069 Uiso 1 1 calc R U . . .
C44 C 1.1004(4) 0.2199(4) 0.7345(3) 0.070(2) Uani 1 1 d . . . . .
H44 H 1.144361 0.221346 0.763121 0.084 Uiso 1 1 calc R U . . .
C45 C 1.0942(4) 0.2631(4) 0.6932(3) 0.069(2) Uani 1 1 d . . . . .
H45 H 1.133747 0.292132 0.693896 0.083 Uiso 1 1 calc R U . . .
C46 C 1.0289(4) 0.2635(3) 0.6503(3) 0.0591(18) Uani 1 1 d . . . . .
C47 C 0.9743(4) 0.2160(3) 0.6498(2) 0.0519(16) Uani 1 1 d . . . . .
H47 H 0.930670 0.213351 0.621024 0.062 Uiso 1 1 calc R U . . .
C48 C 0.9850(4) 0.1726(3) 0.6922(2) 0.0510(16) Uani 1 1 d . . . . .
C49 C 1.0164(4) 0.3148(4) 0.6095(3) 0.0572(17) Uani 1 1 d . . . . .
C50 C 1.0602(4) 0.3703(4) 0.6109(3) 0.0633(19) Uani 1 1 d . . . . .
H50 H 1.105393 0.379371 0.637126 0.076 Uiso 1 1 calc R U . . .
C51 C 0.9575(4) 0.3215(4) 0.5630(3) 0.065(2) Uani 1 1 d . . . . .
H51 H 0.918684 0.291363 0.549696 0.078 Uiso 1 1 calc R U . . .
C52 C 0.8932(4) 0.0432(4) 0.7474(3) 0.068(2) Uani 1 1 d . . . . .
H52 H 0.903174 0.020463 0.779518 0.082 Uiso 1 1 calc R U . . .
C53 C 0.8289(4) 0.0275(4) 0.7077(3) 0.065(2) Uani 1 1 d . . . . .
H53 H 0.797162 -0.005965 0.712792 0.078 Uiso 1 1 calc R U . . .
C54 C 0.8113(4) 0.0623(3) 0.6595(2) 0.0500(15) Uani 1 1 d . . . . .
C55 C 0.8627(4) 0.1089(3) 0.6537(3) 0.0497(15) Uani 1 1 d . . . . .
H55 H 0.853807 0.132033 0.621763 0.060 Uiso 1 1 calc R U . . .
C56 C 0.9282(4) 0.1220(3) 0.6955(3) 0.0510(15) Uani 1 1 d . . . . .
C57 C 0.7424(3) 0.0487(3) 0.6179(2) 0.0481(14) Uani 1 1 d . . . . .
C58 C 0.6867(4) 0.0030(4) 0.6190(3) 0.064(2) Uani 1 1 d . . . . .
H58 H 0.687578 -0.025394 0.647141 0.076 Uiso 1 1 calc R U . . .
C59 C 0.7154(4) 0.0772(3) 0.5669(3) 0.0540(16) Uani 1 1 d . . . . .
H59 H 0.741483 0.109180 0.553513 0.065 Uiso 1 1 calc R U . . .
C60 C 1.1282(6) -0.0118(3) 0.8575(4) 0.128(3) Uani 1 1 d G U . . .
C61 C 1.0977(6) -0.0418(5) 0.8082(3) 0.172(4) Uani 1 1 d G U . . .
H61 H 1.067407 -0.018115 0.779669 0.206 Uiso 1 1 calc R U . . .
C62 C 1.1125(7) -0.1074(5) 0.8016(4) 0.190(4) Uani 1 1 d G U . . .
H62 H 1.092098 -0.127506 0.768685 0.227 Uiso 1 1 calc R U . . .
C63 C 1.1577(6) -0.1429(4) 0.8443(5) 0.171(4) Uani 1 1 d G U . . .
H63 H 1.167644 -0.186714 0.839916 0.205 Uiso 1 1 calc R U . . .
C64 C 1.1882(5) -0.1128(4) 0.8936(4) 0.154(4) Uani 1 1 d G U . . .
H64 H 1.218500 -0.136530 0.922131 0.185 Uiso 1 1 calc R U . . .
C65 C 1.1734(6) -0.0473(4) 0.9002(3) 0.142(3) Uani 1 1 d G U . . .
H65 H 1.193808 -0.027138 0.933116 0.170 Uiso 1 1 calc R U . . .
C66 C 1.2113(3) 0.1020(5) 0.8754(3) 0.162(4) Uani 1 1 d G U . . .
C67 C 1.2581(4) 0.1233(6) 0.9243(3) 0.169(4) Uani 1 1 d G U . . .
H67 H 1.238575 0.127316 0.953672 0.203 Uiso 1 1 calc R U . . .
C68 C 1.3342(4) 0.1387(6) 0.9292(3) 0.178(4) Uani 1 1 d G U . . .
H68 H 1.365531 0.152975 0.961880 0.214 Uiso 1 1 calc R U . . .
C69 C 1.3634(4) 0.1327(6) 0.8852(4) 0.192(5) Uani 1 1 d G U . . .
H69 H 1.414292 0.143012 0.888520 0.230 Uiso 1 1 calc R U . . .
C70 C 1.3166(5) 0.1114(6) 0.8364(4) 0.191(4) Uani 1 1 d G U . . .
H70 H 1.336098 0.107391 0.806953 0.229 Uiso 1 1 calc R U . . .
C71 C 1.2405(5) 0.0960(6) 0.8314(3) 0.179(4) Uani 1 1 d G U . . .
H71 H 1.209141 0.081732 0.798744 0.215 Uiso 1 1 calc R U . . .
C72 C 1.0895(5) 0.0818(6) 0.9290(4) 0.096(3) Uani 1 1 d . . . . .
H72A H 1.046405 0.053313 0.927549 0.115 Uiso 1 1 calc R U . . .
H72B H 1.132692 0.065104 0.956693 0.115 Uiso 1 1 calc R U . . .
C73 C 1.0703(7) 0.1489(6) 0.9459(3) 0.112(4) Uani 1 1 d . . . . .
H73A H 1.107700 0.179726 0.940054 0.134 Uiso 1 1 calc R U . . .
H73B H 1.074934 0.148155 0.984014 0.134 Uiso 1 1 calc R U . . .
C74 C 0.9899(7) 0.1735(5) 0.9163(4) 0.099(3) Uani 1 1 d . . . . .
H74A H 0.975954 0.207957 0.937432 0.119 Uiso 1 1 calc R U . . .
H74B H 0.953914 0.138053 0.914104 0.119 Uiso 1 1 calc R U . . .
C75 C 0.8795(7) 0.2294(5) 0.8259(3) 0.105(3) Uani 1 1 d D U . . .
C76 C 0.8399(7) 0.2534(6) 0.8599(5) 0.119(3) Uani 1 1 d D U . . .
H76 H 0.864421 0.257178 0.896237 0.143 Uiso 1 1 calc R U . . .
C77 C 0.7651(7) 0.2717(6) 0.8410(5) 0.130(3) Uani 1 1 d D U . . .
H77 H 0.740623 0.287730 0.865423 0.156 Uiso 1 1 calc R U . . .
C78 C 0.7239(8) 0.2678(7) 0.7883(5) 0.138(3) Uani 1 1 d D U . . .
H78 H 0.671984 0.277200 0.776237 0.165 Uiso 1 1 calc R U . . .
C79 C 0.7666(8) 0.2490(8) 0.7557(6) 0.160(4) Uani 1 1 d D U . . .
H79 H 0.744111 0.251034 0.718954 0.192 Uiso 1 1 calc R U . . .
C80 C 0.8413(8) 0.2269(7) 0.7730(4) 0.143(4) Uani 1 1 d D U . . .
H80 H 0.865322 0.210445 0.748388 0.172 Uiso 1 1 calc R U . . .
C81 C 1.0406(7) 0.2799(4) 0.8620(5) 0.179(5) Uani 1 1 d G U . . .
C82 C 1.1160(7) 0.2773(5) 0.8598(5) 0.205(5) Uani 1 1 d G U . . .
H82 H 1.136035 0.238361 0.851136 0.246 Uiso 1 1 calc R U . . .
C83 C 1.1614(6) 0.3329(6) 0.8704(6) 0.223(5) Uani 1 1 d G U . . .
H83 H 1.211898 0.331124 0.868857 0.267 Uiso 1 1 calc R U . . .
C84 C 1.1315(7) 0.3911(5) 0.8833(6) 0.223(6) Uani 1 1 d G U . . .
H84 H 1.161876 0.428247 0.890355 0.268 Uiso 1 1 calc R U . . .
C85 C 1.0560(7) 0.3937(4) 0.8855(6) 0.207(5) Uani 1 1 d G U . . .
H85 H 1.035990 0.432608 0.894133 0.249 Uiso 1 1 calc R U . . .
C86 C 1.0106(6) 0.3381(6) 0.8749(5) 0.200(5) Uani 1 1 d G U . . .
H86 H 0.960125 0.339846 0.876412 0.240 Uiso 1 1 calc R U . . .
F1 F 0.7401(3) 0.1719(2) 0.47056(19) 0.0832(14) Uani 1 1 d . . . . .
F2 F 0.7125(4) 0.2770(3) 0.4732(3) 0.123(2) Uani 1 1 d . . . . .
F3 F 0.8327(3) 0.2474(3) 0.4773(2) 0.1064(19) Uani 1 1 d . . . . .
F4 F 0.7872(3) 0.2265(3) 0.54791(19) 0.0921(15) Uani 1 1 d . . . . .
B1 B 0.7681(5) 0.2303(5) 0.4925(4) 0.075(3) Uani 1 1 d . . . . .
F5 F 1.1996(3) 0.4057(2) 0.71991(18) 0.0801(13) Uani 1 1 d . . . . .
F6 F 1.3090(3) 0.4061(2) 0.7844(2) 0.1010(19) Uani 1 1 d . . . . .
F7 F 1.2433(4) 0.3162(4) 0.7663(5) 0.217(6) Uani 1 1 d . . . . .
F8 F 1.2962(6) 0.3494(6) 0.7144(3) 0.230(6) Uani 1 1 d . . . . .
B2 B 1.2614(5) 0.3705(4) 0.7469(3) 0.059(2) Uani 1 1 d . . . . .
O1 O 1.000000 0.000000 0.500000 0.271(8) Uani 1 2 d DS U P . .
C87 C 0.9470(10) 0.0448(9) 0.5029(11) 0.272(8) Uani 1 1 d D U . . .
H87 H 0.944641 0.058068 0.466204 0.326 Uiso 1 1 d R U . . .
C88 C 0.9768(13) 0.1097(9) 0.5243(10) 0.283(9) Uani 1 1 d D U . . .
H88A H 0.934838 0.137911 0.524734 0.425 Uiso 1 1 calc R U . . .
H88B H 1.009467 0.104881 0.560084 0.425 Uiso 1 1 calc R U . . .
H88C H 1.005465 0.128389 0.501904 0.425 Uiso 1 1 calc R U . . .
C89 C 0.8647(9) 0.0264(12) 0.4819(11) 0.289(9) Uani 1 1 d D U . . .
H89A H 0.833176 0.062409 0.486345 0.433 Uiso 1 1 calc R U . . .
H89B H 0.853830 0.015719 0.444559 0.433 Uiso 1 1 calc R U . . .
H89C H 0.854111 -0.010650 0.501306 0.433 Uiso 1 1 calc R U . . .
O2 O 1.435(3) -0.004(2) 1.0290(15) 0.165(14) Uani 0.25 1 d . U P . .
H2A H 1.456061 -0.028667 1.055445 0.247 Uiso 0.25 1 d R U P . .
H2B H 1.387051 -0.006487 1.022285 0.247 Uiso 0.25 1 d R U P . .
O3 O 1.283(2) 0.0689(17) 1.0587(15) 0.148(12) Uani 0.25 1 d . U P . .
H3A H 1.293280 0.076417 1.029068 0.222 Uiso 0.25 1 d R U P . .
H3B H 1.237860 0.081078 1.056518 0.222 Uiso 0.25 1 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Cu1 P2 101.58(7) . . ?
N1 Cu1 P1 120.81(18) . . ?
N1 Cu1 P2 111.91(18) . . ?
N2 Cu1 P1 119.75(16) . . ?
N2 Cu1 P2 123.66(17) . . ?
N2 Cu1 N1 79.3(2) . . ?
C17 P1 Cu1 121.1(3) . . ?
C17 P1 C23 102.9(4) . . ?
C17 P1 C29 101.8(4) . . ?
C23 P1 Cu1 115.6(2) . . ?
C23 P1 C29 104.0(4) . . ?
C29 P1 Cu1 109.4(3) . . ?
C31 P2 Cu1 108.1(3) . . ?
C32 P2 Cu1 117.2(3) . . ?
C32 P2 C31 101.2(4) . . ?
C32 P2 C38 103.8(4) . . ?
C38 P2 Cu1 121.6(3) . . ?
C38 P2 C31 102.0(3) . . ?
C1 N1 Cu1 127.6(5) . . ?
C5 N1 Cu1 115.1(4) . . ?
C5 N1 C1 116.8(6) . . ?
C9 N2 Cu1 129.0(4) . . ?
C13 N2 Cu1 114.7(4) . . ?
C13 N2 C9 116.2(5) . . ?
N4 N3 H3 125.0 . . ?
C7 N3 H3 125.0 . . ?
C7 N3 N4 110.1(6) . . ?
C8 N4 N3 106.0(5) . . ?
N6 N5 H5 126.5 . . ?
C15 N5 H5 126.5 . . ?
C15 N5 N6 107.0(5) . . ?
C16 N6 N5 110.4(5) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(7) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.8(6) . . ?
C2 C3 C6 122.5(6) . . ?
C4 C3 C6 120.7(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.2(6) . . ?
N1 C5 C13 115.3(5) . . ?
C4 C5 C13 121.4(6) . . ?
C7 C6 C3 126.5(7) . . ?
C8 C6 C3 128.4(6) . . ?
C8 C6 C7 105.0(6) . . ?
N3 C7 C6 109.1(7) . . ?
N3 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
N4 C8 C6 109.7(6) . . ?
N4 C8 H8 125.2 . . ?
C6 C8 H8 125.2 . . ?
N2 C9 H9 118.4 . . ?
N2 C9 C10 123.1(6) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 117.1(6) . . ?
C10 C11 C14 121.6(6) . . ?
C12 C11 C14 121.3(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
N2 C13 C5 115.1(5) . . ?
N2 C13 C12 123.4(6) . . ?
C12 C13 C5 121.5(5) . . ?
C15 C14 C11 127.6(6) . . ?
C16 C14 C11 129.6(6) . . ?
C16 C14 C15 102.8(6) . . ?
N5 C15 C14 111.3(6) . . ?
N5 C15 H15 124.4 . . ?
C14 C15 H15 124.4 . . ?
N6 C16 C14 108.6(5) . . ?
N6 C16 H16 125.7 . . ?
C14 C16 H16 125.7 . . ?
C18 C17 P1 119.3(7) . . ?
C22 C17 P1 123.3(7) . . ?
C22 C17 C18 117.4(8) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(10) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(10) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(11) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(11) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C21 119.9(10) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 P1 124.1(6) . . ?
C28 C23 P1 116.8(6) . . ?
C28 C23 C24 119.1(8) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(9) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(10) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(10) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(10) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 118.8(9) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
P1 C29 H29A 108.4 . . ?
P1 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 P1 115.6(5) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 C29 115.2(6) . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
P2 C31 H31A 108.7 . . ?
P2 C31 H31B 108.7 . . ?
C30 C31 P2 114.1(5) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 P2 119.6(7) . . ?
C37 C32 P2 123.0(7) . . ?
C37 C32 C33 117.3(8) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(9) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(11) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.1(11) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(11) . . ?
C37 C36 H36 120.4 . . ?
C32 C37 C36 121.3(10) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C39 C38 P2 122.1(6) . . ?
C43 C38 P2 121.5(6) . . ?
C43 C38 C39 116.4(8) . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.2(9) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(10) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 121.1 . . ?
C42 C41 C40 117.7(10) . . ?
C42 C41 H41 121.1 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.6(9) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C42 121.5(9) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
P3 Cu2 P4 104.25(11) . . ?
N7 Cu2 P3 126.59(18) . . ?
N7 Cu2 P4 108.65(19) . . ?
N8 Cu2 P3 125.26(19) . . ?
N8 Cu2 P4 110.8(2) . . ?
N8 Cu2 N7 79.5(2) . . ?
C60 P3 Cu2 121.4(3) . . ?
C60 P3 C72 103.5(5) . . ?
C66 P3 Cu2 115.1(3) . . ?
C66 P3 C60 97.8(5) . . ?
C66 P3 C72 107.4(4) . . ?
C72 P3 Cu2 110.1(3) . . ?
C74 P4 Cu2 109.0(4) . . ?
C74 P4 C81 102.0(5) . . ?
C75 P4 Cu2 120.9(3) . . ?
C75 P4 C74 103.6(5) . . ?
C75 P4 C81 108.5(6) . . ?
C81 P4 Cu2 110.9(4) . . ?
C44 N7 Cu2 128.1(5) . . ?
C44 N7 C48 116.5(6) . . ?
C48 N7 Cu2 112.9(4) . . ?
C52 N8 Cu2 127.4(5) . . ?
C52 N8 C56 117.6(6) . . ?
C56 N8 Cu2 113.9(4) . . ?
C50 N9 N10 106.8(5) . . ?
N9 N10 H10A 124.9 . . ?
C51 N10 N9 110.3(5) . . ?
C51 N10 H10A 124.9 . . ?
C58 N11 N12 110.5(5) . . ?
N11 N12 H12A 127.1 . . ?
C59 N12 N11 105.9(5) . . ?
C59 N12 H12A 127.1 . . ?
N7 C44 H44 118.1 . . ?
N7 C44 C45 123.7(6) . . ?
C45 C44 H44 118.1 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 117.2(6) . . ?
C45 C46 C49 120.9(6) . . ?
C47 C46 C49 121.8(6) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(6) . . ?
C48 C47 H47 120.1 . . ?
N7 C48 C47 122.5(6) . . ?
N7 C48 C56 114.2(5) . . ?
C47 C48 C56 123.2(5) . . ?
C50 C49 C46 126.6(6) . . ?
C51 C49 C46 129.2(6) . . ?
C51 C49 C50 104.1(6) . . ?
N9 C50 C49 110.5(6) . . ?
N9 C50 H50 124.8 . . ?
C49 C50 H50 124.8 . . ?
N10 C51 C49 108.3(6) . . ?
N10 C51 H51 125.8 . . ?
C49 C51 H51 125.8 . . ?
N8 C52 H52 118.2 . . ?
N8 C52 C53 123.7(6) . . ?
C53 C52 H52 118.2 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(6) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C57 120.7(6) . . ?
C55 C54 C53 117.2(6) . . ?
C55 C54 C57 122.1(6) . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(6) . . ?
C56 C55 H55 119.7 . . ?
N8 C56 C48 115.3(5) . . ?
N8 C56 C55 121.4(6) . . ?
C55 C56 C48 123.3(6) . . ?
C58 C57 C54 127.3(6) . . ?
C58 C57 C59 103.4(5) . . ?
C59 C57 C54 129.2(6) . . ?
N11 C58 C57 108.5(6) . . ?
N11 C58 H58 125.7 . . ?
C57 C58 H58 125.7 . . ?
N12 C59 C57 111.7(6) . . ?
N12 C59 H59 124.2 . . ?
C57 C59 H59 124.2 . . ?
C61 C60 P3 119.4(5) . . ?
C61 C60 C65 120.0 . . ?
C65 C60 P3 120.5(5) . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C67 C66 P3 124.6(5) . . ?
C67 C66 C71 120.0 . . ?
C71 C66 P3 115.3(5) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C66 C71 H71 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71 120.0 . . ?
P3 C72 H72A 108.0 . . ?
P3 C72 H72B 108.0 . . ?
H72A C72 H72B 107.3 . . ?
C73 C72 P3 117.0(6) . . ?
C73 C72 H72A 108.0 . . ?
C73 C72 H72B 108.0 . . ?
C72 C73 H73A 108.6 . . ?
C72 C73 H73B 108.6 . . ?
C72 C73 C74 114.6(8) . . ?
H73A C73 H73B 107.6 . . ?
C74 C73 H73A 108.6 . . ?
C74 C73 H73B 108.6 . . ?
P4 C74 H74A 108.5 . . ?
P4 C74 H74B 108.5 . . ?
C73 C74 P4 115.2(7) . . ?
C73 C74 H74A 108.5 . . ?
C73 C74 H74B 108.5 . . ?
H74A C74 H74B 107.5 . . ?
C76 C75 P4 123.1(8) . . ?
C80 C75 P4 120.1(9) . . ?
C80 C75 C76 116.8(11) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 120.9(12) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 118.0 . . ?
C76 C77 C78 124.1(13) . . ?
C78 C77 H77 118.0 . . ?
C77 C78 H78 123.5 . . ?
C79 C78 C77 113.0(13) . . ?
C79 C78 H78 123.5 . . ?
C78 C79 H79 117.6 . . ?
C78 C79 C80 124.9(13) . . ?
C80 C79 H79 117.6 . . ?
C75 C80 C79 119.8(12) . . ?
C75 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C82 C81 P4 120.0(7) . . ?
C82 C81 C86 120.0 . . ?
C86 C81 P4 120.0(7) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
F1 B1 F2 107.7(7) . . ?
F1 B1 F3 110.6(9) . . ?
F1 B1 F4 110.1(7) . . ?
F2 B1 F3 108.4(8) . . ?
F2 B1 F4 111.4(9) . . ?
F3 B1 F4 108.7(7) . . ?
F6 B2 F5 111.5(6) . . ?
F7 B2 F5 113.2(7) . . ?
F7 B2 F6 111.7(8) . . ?
F8 B2 F5 109.4(7) . . ?
F8 B2 F6 109.4(9) . . ?
F8 B2 F7 101.0(10) . . ?
C87 O1 C87 180.0 3_756 . ?
O1 C87 H87 88.6 . . ?
O1 C87 C88 116.0(14) . . ?
O1 C87 C89 117.8(14) . . ?
C88 C87 H87 91.7 . . ?
C88 C87 C89 126.1(17) . . ?
C89 C87 H87 86.7 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
H2A O2 H2B 109.5 . . ?
H3A O3 H3B 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 P1 2.250(2) . ?
Cu1 P2 2.257(2) . ?
Cu1 N1 2.067(5) . ?
Cu1 N2 2.064(5) . ?
P1 C17 1.802(9) . ?
P1 C23 1.821(8) . ?
P1 C29 1.841(7) . ?
P2 C31 1.848(7) . ?
P2 C32 1.823(8) . ?
P2 C38 1.827(8) . ?
N1 C1 1.351(8) . ?
N1 C5 1.333(8) . ?
N2 C9 1.352(8) . ?
N2 C13 1.348(8) . ?
N3 H3 0.8600 . ?
N3 N4 1.357(8) . ?
N3 C7 1.312(9) . ?
N4 C8 1.353(8) . ?
N5 H5 0.8600 . ?
N5 N6 1.338(7) . ?
N5 C15 1.306(9) . ?
N6 C16 1.336(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(10) . ?
C3 C4 1.395(9) . ?
C3 C6 1.473(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(8) . ?
C5 C13 1.489(9) . ?
C6 C7 1.377(9) . ?
C6 C8 1.374(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.370(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(9) . ?
C11 C12 1.393(9) . ?
C11 C14 1.462(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(9) . ?
C14 C15 1.412(9) . ?
C14 C16 1.384(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.387(12) . ?
C17 C22 1.383(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.348(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.347(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(11) . ?
C23 C28 1.375(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.321(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.416(13) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.525(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.522(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.392(12) . ?
C32 C37 1.386(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.409(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.330(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(17) . ?
C36 H36 0.9300 . ?
C36 C37 1.409(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.368(7) . ?
C38 C43 1.362(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.359(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.355(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.365(7) . ?
C43 H43 0.9300 . ?
Cu2 P3 2.210(2) . ?
Cu2 P4 2.263(3) . ?
Cu2 N7 2.056(6) . ?
Cu2 N8 2.041(5) . ?
P3 C60 1.832(8) . ?
P3 C66 1.816(6) . ?
P3 C72 1.844(11) . ?
P4 C74 1.831(9) . ?
P4 C75 1.826(12) . ?
P4 C81 1.875(7) . ?
N7 C44 1.343(9) . ?
N7 C48 1.361(8) . ?
N8 C52 1.343(9) . ?
N8 C56 1.348(8) . ?
N9 N10 1.339(7) . ?
N9 C50 1.326(9) . ?
N10 H10A 0.8600 . ?
N10 C51 1.328(9) . ?
N11 N12 1.358(7) . ?
N11 C58 1.348(8) . ?
N12 H12A 0.8600 . ?
N12 C59 1.329(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(9) . ?
C46 C47 1.387(9) . ?
C46 C49 1.465(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.388(8) . ?
C48 C56 1.482(9) . ?
C49 C50 1.385(9) . ?
C49 C51 1.382(9) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.366(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.400(9) . ?
C54 C55 1.372(9) . ?
C54 C57 1.439(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.399(9) . ?
C57 C58 1.387(9) . ?
C57 C59 1.407(9) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 H67 0.9300 . ?
C67 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C71 1.3900 . ?
C71 H71 0.9300 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.514(15) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.538(15) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.372(10) . ?
C75 C80 1.360(9) . ?
C76 H76 0.9300 . ?
C76 C77 1.366(10) . ?
C77 H77 0.9300 . ?
C77 C78 1.367(10) . ?
C78 H78 0.9300 . ?
C78 C79 1.353(10) . ?
C79 H79 0.9300 . ?
C79 C80 1.384(10) . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 H82 0.9300 . ?
C82 C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C84 1.3900 . ?
C84 H84 0.9300 . ?
C84 C85 1.3900 . ?
C85 H85 0.9300 . ?
C85 C86 1.3900 . ?
C86 H86 0.9300 . ?
F1 B1 1.363(11) . ?
F2 B1 1.382(12) . ?
F3 B1 1.384(10) . ?
F4 B1 1.385(11) . ?
F5 B2 1.356(9) . ?
F6 B2 1.327(9) . ?
F7 B2 1.301(10) . ?
F8 B2 1.264(12) . ?
O1 C87 1.349(15) 3_756 ?
O1 C87 1.349(15) . ?
C87 H87 0.9804 . ?
C87 C88 1.486(17) . ?
C87 C89 1.495(16) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
O2 H2A 0.8505 . ?
O2 H2B 0.8504 . ?
O3 H3A 0.8506 . ?
O3 H3B 0.8499 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 N9 0.86 1.99 2.797(8) 156.6 1_445 yes
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 P1 C17 C18 27.3(8) . . . . ?
Cu1 P1 C17 C22 -154.0(6) . . . . ?
Cu1 P1 C23 C24 -125.1(7) . . . . ?
Cu1 P1 C23 C28 51.9(8) . . . . ?
Cu1 P1 C29 C30 51.2(6) . . . . ?
Cu1 P2 C31 C30 -56.5(6) . . . . ?
Cu1 P2 C32 C33 8.8(8) . . . . ?
Cu1 P2 C32 C37 -176.5(8) . . . . ?
Cu1 P2 C38 C39 99.4(9) . . . . ?
Cu1 P2 C38 C43 -83.1(8) . . . . ?
Cu1 N1 C1 C2 -170.6(7) . . . . ?
Cu1 N1 C5 C4 171.0(6) . . . . ?
Cu1 N1 C5 C13 -5.8(8) . . . . ?
Cu1 N2 C9 C10 -175.8(6) . . . . ?
Cu1 N2 C13 C5 -5.0(8) . . . . ?
Cu1 N2 C13 C12 174.0(6) . . . . ?
P1 C17 C18 C19 178.0(7) . . . . ?
P1 C17 C22 C21 -178.9(8) . . . . ?
P1 C23 C24 C25 177.8(8) . . . . ?
P1 C23 C28 C27 -176.2(8) . . . . ?
P1 C29 C30 C31 -75.8(8) . . . . ?
P2 C32 C33 C34 175.1(7) . . . . ?
P2 C32 C37 C36 -174.8(10) . . . . ?
P2 C38 C39 C40 179.2(10) . . . . ?
P2 C38 C43 C42 179.2(9) . . . . ?
N1 C1 C2 C3 0.4(15) . . . . ?
N1 C5 C13 N2 7.2(9) . . . . ?
N1 C5 C13 C12 -171.9(7) . . . . ?
N2 C9 C10 C11 1.9(13) . . . . ?
N3 N4 C8 C6 -0.3(9) . . . . ?
N4 N3 C7 C6 -1.0(11) . . . . ?
N5 N6 C16 C14 -0.3(8) . . . . ?
N6 N5 C15 C14 -0.5(9) . . . . ?
C1 N1 C5 C4 -1.7(11) . . . . ?
C1 N1 C5 C13 -178.5(7) . . . . ?
C1 C2 C3 C4 -1.2(13) . . . . ?
C1 C2 C3 C6 176.7(9) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C2 C3 C6 C7 -3.8(14) . . . . ?
C2 C3 C6 C8 -179.9(9) . . . . ?
C3 C4 C5 N1 0.9(12) . . . . ?
C3 C4 C5 C13 177.5(7) . . . . ?
C3 C6 C7 N3 -176.0(8) . . . . ?
C3 C6 C8 N4 176.5(8) . . . . ?
C4 C3 C6 C7 173.9(9) . . . . ?
C4 C3 C6 C8 -2.1(14) . . . . ?
C4 C5 C13 N2 -169.6(7) . . . . ?
C4 C5 C13 C12 11.3(11) . . . . ?
C5 N1 C1 C2 1.0(13) . . . . ?
C6 C3 C4 C5 -177.3(7) . . . . ?
C7 N3 N4 C8 0.8(10) . . . . ?
C7 C6 C8 N4 -0.3(10) . . . . ?
C8 C6 C7 N3 0.8(11) . . . . ?
C9 N2 C13 C5 178.3(6) . . . . ?
C9 N2 C13 C12 -2.6(11) . . . . ?
C9 C10 C11 C12 -1.8(12) . . . . ?
C9 C10 C11 C14 178.0(8) . . . . ?
C10 C11 C12 C13 -0.5(11) . . . . ?
C10 C11 C14 C15 -3.4(13) . . . . ?
C10 C11 C14 C16 178.8(8) . . . . ?
C11 C12 C13 N2 2.8(11) . . . . ?
C11 C12 C13 C5 -178.2(6) . . . . ?
C11 C14 C15 N5 -178.0(7) . . . . ?
C11 C14 C16 N6 178.3(7) . . . . ?
C12 C11 C14 C15 176.4(8) . . . . ?
C12 C11 C14 C16 -1.5(12) . . . . ?
C13 N2 C9 C10 0.3(12) . . . . ?
C14 C11 C12 C13 179.8(7) . . . . ?
C15 N5 N6 C16 0.5(9) . . . . ?
C15 C14 C16 N6 0.0(8) . . . . ?
C16 C14 C15 N5 0.3(9) . . . . ?
C17 P1 C23 C24 100.7(8) . . . . ?
C17 P1 C23 C28 -82.3(8) . . . . ?
C17 P1 C29 C30 -179.5(6) . . . . ?
C17 C18 C19 C20 1.7(15) . . . . ?
C18 C17 C22 C21 -0.2(14) . . . . ?
C18 C19 C20 C21 -1.6(16) . . . . ?
C19 C20 C21 C22 0.7(18) . . . . ?
C20 C21 C22 C17 0.3(17) . . . . ?
C22 C17 C18 C19 -0.8(13) . . . . ?
C23 P1 C17 C18 158.2(6) . . . . ?
C23 P1 C17 C22 -23.1(8) . . . . ?
C23 P1 C29 C30 -72.8(6) . . . . ?
C23 C24 C25 C26 -2.8(18) . . . . ?
C24 C23 C28 C27 1.0(14) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C23 -1.0(17) . . . . ?
C28 C23 C24 C25 0.9(15) . . . . ?
C29 P1 C17 C18 -94.2(7) . . . . ?
C29 P1 C17 C22 84.4(8) . . . . ?
C29 P1 C23 C24 -5.1(9) . . . . ?
C29 P1 C23 C28 171.8(7) . . . . ?
C29 C30 C31 P2 79.0(8) . . . . ?
C31 P2 C32 C33 -108.5(7) . . . . ?
C31 P2 C32 C37 66.3(9) . . . . ?
C31 P2 C38 C39 -140.3(9) . . . . ?
C31 P2 C38 C43 37.1(9) . . . . ?
C32 P2 C31 C30 67.2(7) . . . . ?
C32 P2 C38 C39 -35.4(10) . . . . ?
C32 P2 C38 C43 142.1(8) . . . . ?
C32 C33 C34 C35 -0.6(17) . . . . ?
C33 C32 C37 C36 0.0(17) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C37 C32 C33 C34 0.0(14) . . . . ?
C38 P2 C31 C30 174.2(6) . . . . ?
C38 P2 C32 C33 146.0(7) . . . . ?
C38 P2 C32 C37 -39.3(9) . . . . ?
C38 C39 C40 C41 3(2) . . . . ?
C39 C38 C43 C42 -3.2(16) . . . . ?
C39 C40 C41 C42 -7(2) . . . . ?
C40 C41 C42 C43 5.1(19) . . . . ?
C41 C42 C43 C38 -0.2(18) . . . . ?
C43 C38 C39 C40 1.6(18) . . . . ?
Cu2 P3 C60 C61 12.9(7) . . . . ?
Cu2 P3 C60 C65 -170.7(4) . . . . ?
Cu2 P3 C66 C67 122.1(6) . . . . ?
Cu2 P3 C66 C71 -61.6(6) . . . . ?
Cu2 P3 C72 C73 -46.5(8) . . . . ?
Cu2 P4 C74 C73 50.2(8) . . . . ?
Cu2 P4 C75 C76 154.9(9) . . . . ?
Cu2 P4 C75 C80 -27.7(13) . . . . ?
Cu2 P4 C81 C82 -20.4(8) . . . . ?
Cu2 P4 C81 C86 160.3(6) . . . . ?
Cu2 N7 C44 C45 -157.0(7) . . . . ?
Cu2 N7 C48 C47 158.3(6) . . . . ?
Cu2 N7 C48 C56 -17.9(8) . . . . ?
Cu2 N8 C52 C53 166.6(7) . . . . ?
Cu2 N8 C56 C48 11.3(8) . . . . ?
Cu2 N8 C56 C55 -167.3(5) . . . . ?
P3 C60 C61 C62 176.4(7) . . . . ?
P3 C60 C65 C64 -176.4(7) . . . . ?
P3 C66 C67 C68 176.2(8) . . . . ?
P3 C66 C71 C70 -176.5(7) . . . . ?
P3 C72 C73 C74 75.9(10) . . . . ?
P4 C75 C76 C77 179.6(10) . . . . ?
P4 C75 C80 C79 -176.6(12) . . . . ?
P4 C81 C82 C83 -179.2(9) . . . . ?
P4 C81 C86 C85 179.2(9) . . . . ?
N7 C44 C45 C46 1.4(14) . . . . ?
N7 C48 C56 N8 4.5(10) . . . . ?
N7 C48 C56 C55 -176.9(7) . . . . ?
N8 C52 C53 C54 -1.9(14) . . . . ?
N9 N10 C51 C49 1.5(9) . . . . ?
N10 N9 C50 C49 -1.3(9) . . . . ?
N11 N12 C59 C57 -1.6(8) . . . . ?
N12 N11 C58 C57 0.8(9) . . . . ?
C44 N7 C48 C47 -5.0(11) . . . . ?
C44 N7 C48 C56 178.8(7) . . . . ?
C44 C45 C46 C47 -4.4(13) . . . . ?
C44 C45 C46 C49 171.6(8) . . . . ?
C45 C46 C47 C48 2.7(11) . . . . ?
C45 C46 C49 C50 -7.5(13) . . . . ?
C45 C46 C49 C51 176.4(9) . . . . ?
C46 C47 C48 N7 2.1(11) . . . . ?
C46 C47 C48 C56 177.9(7) . . . . ?
C46 C49 C50 N9 -174.7(8) . . . . ?
C46 C49 C51 N10 174.5(8) . . . . ?
C47 C46 C49 C50 168.3(8) . . . . ?
C47 C46 C49 C51 -7.8(13) . . . . ?
C47 C48 C56 N8 -171.6(7) . . . . ?
C47 C48 C56 C55 6.9(11) . . . . ?
C48 N7 C44 C45 3.4(13) . . . . ?
C49 C46 C47 C48 -173.2(7) . . . . ?
C50 N9 N10 C51 -0.2(9) . . . . ?
C50 C49 C51 N10 -2.2(9) . . . . ?
C51 C49 C50 N9 2.2(9) . . . . ?
C52 N8 C56 C48 -179.8(7) . . . . ?
C52 N8 C56 C55 1.6(11) . . . . ?
C52 C53 C54 C55 3.2(12) . . . . ?
C52 C53 C54 C57 -177.5(8) . . . . ?
C53 C54 C55 C56 -2.2(11) . . . . ?
C53 C54 C57 C58 0.6(12) . . . . ?
C53 C54 C57 C59 -179.0(7) . . . . ?
C54 C55 C56 N8 -0.2(11) . . . . ?
C54 C55 C56 C48 -178.7(7) . . . . ?
C54 C57 C58 N11 178.6(7) . . . . ?
C54 C57 C59 N12 -178.3(7) . . . . ?
C55 C54 C57 C58 180.0(7) . . . . ?
C55 C54 C57 C59 0.4(12) . . . . ?
C56 N8 C52 C53 -0.5(13) . . . . ?
C57 C54 C55 C56 178.5(7) . . . . ?
C58 N11 N12 C59 0.5(8) . . . . ?
C58 C57 C59 N12 2.1(8) . . . . ?
C59 C57 C58 N11 -1.7(9) . . . . ?
C60 P3 C66 C67 -107.7(7) . . . . ?
C60 P3 C66 C71 68.6(6) . . . . ?
C60 P3 C72 C73 -177.7(7) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C66 P3 C60 C61 -113.0(6) . . . . ?
C66 P3 C60 C65 63.4(6) . . . . ?
C66 P3 C72 C73 79.5(8) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C66 C71 C70 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
C71 C66 C67 C68 0.0 . . . . ?
C72 P3 C60 C61 137.0(6) . . . . ?
C72 P3 C60 C65 -46.6(6) . . . . ?
C72 P3 C66 C67 -0.9(8) . . . . ?
C72 P3 C66 C71 175.5(6) . . . . ?
C72 C73 C74 P4 -78.2(10) . . . . ?
C74 P4 C75 C76 32.5(11) . . . . ?
C74 P4 C75 C80 -150.1(11) . . . . ?
C74 P4 C81 C82 95.5(8) . . . . ?
C74 P4 C81 C86 -83.7(8) . . . . ?
C75 P4 C74 C73 -179.8(8) . . . . ?
C75 P4 C81 C82 -155.5(7) . . . . ?
C75 P4 C81 C86 25.2(8) . . . . ?
C75 C76 C77 C78 0(2) . . . . ?
C76 C75 C80 C79 1(2) . . . . ?
C76 C77 C78 C79 -5(2) . . . . ?
C77 C78 C79 C80 9(3) . . . . ?
C78 C79 C80 C75 -7(3) . . . . ?
C80 C75 C76 C77 2(2) . . . . ?
C81 P4 C74 C73 -67.1(9) . . . . ?
C81 P4 C75 C76 -75.4(11) . . . . ?
C81 P4 C75 C80 102.1(12) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
