#------------------------------------------------------------------------------
#$Date: 2023-03-05 03:55:30 +0200 (Sun, 05 Mar 2023) $
#$Revision: 281625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568582.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_1568582
loop_
_publ_author_name
'Viana, Maria S.'
'Gomes, Clara S. B.'
'Rosa, Vitor'
_publ_section_title
;
 Heteroleptic Copper Complexes as Catalysts for the CuAAC Reaction:
 Counter-Ion Influence in Catalyst Efficiency
;
_journal_issue                   2
_journal_name_full               Catalysts
_journal_page_first              386
_journal_paper_doi               10.3390/catal13020386
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C62 H50 Cu N2 P2, C F3 O3 S'
_chemical_formula_sum            'C63 H50 Cu F3 N2 O3 P2 S'
_chemical_formula_weight         1097.59
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.355(3)
_cell_angle_beta                 93.137(3)
_cell_angle_gamma                98.235(3)
_cell_formula_units_Z            4
_cell_length_a                   15.2564(10)
_cell_length_b                   16.0253(11)
_cell_length_c                   23.0757(15)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.51
_cell_volume                     5574.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'WinGX and enCIFer'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            189596
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.569
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         20386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1312P)²+4.7059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12657
_reflns_number_total             20386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file
Ligand-L3_and_complexes_1-BF4_1-OTf_1-NO3_2-NO3_and_3-NO3.cif
_cod_data_source_block           1-OTf
_cod_database_code               1568582
_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_min   0.854
_shelx_estimated_absorpt_t_max   0.899
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
C1 C 0.6463(3) 0.5904(3) 0.8642(2) 0.0372(11) Uani 1 1 d . . . . .
C2 C 0.6090(4) 0.5120(3) 0.8317(2) 0.0476(13) Uani 1 1 d . . . . .
C3 C 0.6399(4) 0.4579(4) 0.7947(3) 0.0662(17) Uani 1 1 d . . . . .
H3 H 0.699029 0.466184 0.785342 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5801(6) 0.3887(5) 0.7708(3) 0.088(2) Uani 1 1 d . . . . .
H4 H 0.601301 0.352097 0.745329 0.105 Uiso 1 1 calc R U . . .
C5 C 0.4940(5) 0.3735(4) 0.7833(3) 0.078(2) Uani 1 1 d . . . . .
H5 H 0.457865 0.326570 0.767018 0.093 Uiso 1 1 calc R U . . .
C6 C 0.4580(4) 0.4277(4) 0.8208(3) 0.0630(16) Uani 1 1 d . . . . .
C7 C 0.3698(4) 0.4238(4) 0.8364(3) 0.0692(19) Uani 1 1 d . . . . .
H7 H 0.328032 0.379049 0.822689 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3442(4) 0.4833(4) 0.8708(3) 0.0702(19) Uani 1 1 d . . . . .
H8 H 0.284870 0.478401 0.879528 0.084 Uiso 1 1 calc R U . . .
C9 C 0.4039(4) 0.5528(4) 0.8941(2) 0.0585(15) Uani 1 1 d . . . . .
H9 H 0.384594 0.593477 0.917193 0.070 Uiso 1 1 calc R U . . .
C10 C 0.4911(3) 0.5577(3) 0.8812(2) 0.0440(12) Uani 1 1 d . . . . .
C11 C 0.5735(3) 0.6169(3) 0.8971(2) 0.0373(11) Uani 1 1 d . . . . .
C12 C 0.5179(4) 0.4974(3) 0.8448(2) 0.0478(13) Uani 1 1 d . . . . .
C13 C 0.7975(3) 0.6152(3) 0.8420(2) 0.0425(12) Uani 1 1 d . . . . .
C14 C 0.8471(4) 0.6740(4) 0.8082(2) 0.0541(14) Uani 1 1 d . . . . .
H14 H 0.827718 0.725169 0.799694 0.065 Uiso 1 1 calc R U . . .
C15 C 0.9250(4) 0.6556(5) 0.7877(3) 0.0709(19) Uani 1 1 d . . . . .
H15 H 0.957262 0.694852 0.764684 0.085 Uiso 1 1 calc R U . . .
C16 C 0.9567(4) 0.5826(5) 0.7997(3) 0.076(2) Uani 1 1 d . . . . .
C17 C 0.9067(4) 0.5233(4) 0.8329(3) 0.0706(19) Uani 1 1 d . . . . .
H17 H 0.926982 0.472393 0.841176 0.085 Uiso 1 1 calc R U . . .
C18 C 0.8277(4) 0.5390(4) 0.8538(3) 0.0539(14) Uani 1 1 d . . . . .
H18 H 0.794647 0.498736 0.875756 0.065 Uiso 1 1 calc R U . . .
C19 C 1.0461(5) 0.5624(7) 0.7799(4) 0.117(3) Uani 1 1 d . . . . .
H19A H 1.055170 0.507470 0.793144 0.175 Uiso 1 1 calc R U . . .
H19B H 1.045825 0.563482 0.738318 0.175 Uiso 1 1 calc R U . . .
H19C H 1.093116 0.603726 0.795974 0.175 Uiso 1 1 calc R U . . .
C20 C 0.5240(3) 0.7076(3) 0.9654(2) 0.0409(12) Uani 1 1 d . . . . .
C21 C 0.4618(4) 0.7497(4) 0.9383(3) 0.0567(15) Uani 1 1 d . . . . .
H21 H 0.460659 0.756355 0.898317 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4005(4) 0.7825(4) 0.9705(3) 0.0663(18) Uani 1 1 d . . . . .
H22 H 0.359160 0.812035 0.951860 0.080 Uiso 1 1 calc R U . . .
C23 C 0.3999(4) 0.7720(4) 1.0297(4) 0.074(2) Uani 1 1 d . . . . .
C24 C 0.4611(5) 0.7284(5) 1.0564(3) 0.0734(19) Uani 1 1 d . . . . .
H24 H 0.460063 0.719629 1.096141 0.088 Uiso 1 1 calc R U . . .
C25 C 0.5255(4) 0.6966(4) 1.0247(2) 0.0551(14) Uani 1 1 d . . . . .
H25 H 0.568247 0.668780 1.043305 0.066 Uiso 1 1 calc R U . . .
C26 C 0.3306(5) 0.8066(6) 1.0662(4) 0.117(3) Uani 1 1 d . . . . .
H26A H 0.292699 0.835475 1.041343 0.175 Uiso 1 1 calc R U . . .
H26B H 0.295662 0.760643 1.084507 0.175 Uiso 1 1 calc R U . . .
H26C H 0.360550 0.845062 1.095322 0.175 Uiso 1 1 calc R U . . .
C27 C 0.6434(3) 0.8950(3) 0.8642(2) 0.0431(12) Uani 1 1 d . . . . .
C28 C 0.6185(4) 0.8377(4) 0.8199(2) 0.0512(13) Uani 1 1 d . . . . .
H28 H 0.642637 0.787643 0.819102 0.061 Uiso 1 1 calc R U . . .
C29 C 0.5577(5) 0.8541(5) 0.7765(3) 0.0711(18) Uani 1 1 d . . . . .
H29 H 0.542165 0.815335 0.746161 0.085 Uiso 1 1 calc R U . . .
C30 C 0.5201(5) 0.9261(5) 0.7774(3) 0.085(2) Uani 1 1 d . . . . .
H30 H 0.479030 0.936771 0.748095 0.102 Uiso 1 1 calc R U . . .
C31 C 0.5434(6) 0.9820(5) 0.8218(3) 0.097(3) Uani 1 1 d . . . . .
H31 H 0.517559 1.031113 0.823142 0.116 Uiso 1 1 calc R U . . .
C32 C 0.6042(5) 0.9673(4) 0.8645(3) 0.077(2) Uani 1 1 d . . . . .
H32 H 0.619509 1.006752 0.894354 0.092 Uiso 1 1 calc R U . . .
C33 C 0.7072(3) 0.9286(3) 0.9830(2) 0.0420(12) Uani 1 1 d . . . . .
C34 C 0.6217(4) 0.9248(4) 1.0008(3) 0.0620(16) Uani 1 1 d . . . . .
H34 H 0.574504 0.896935 0.977722 0.074 Uiso 1 1 calc R U . . .
C35 C 0.6058(5) 0.9622(4) 1.0529(3) 0.0724(18) Uani 1 1 d . . . . .
H35 H 0.547966 0.960261 1.064209 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6755(5) 1.0019(4) 1.0878(3) 0.0711(19) Uani 1 1 d . . . . .
H36 H 0.664851 1.027828 1.122350 0.085 Uiso 1 1 calc R U . . .
C37 C 0.7610(5) 1.0033(4) 1.0713(2) 0.0636(17) Uani 1 1 d . . . . .
H37 H 0.808230 1.028400 1.095596 0.076 Uiso 1 1 calc R U . . .
C38 C 0.7772(4) 0.9687(3) 1.0201(2) 0.0550(15) Uani 1 1 d . . . . .
H38 H 0.835355 0.971321 1.009214 0.066 Uiso 1 1 calc R U . . .
C39 C 0.8301(4) 0.9314(3) 0.8925(2) 0.0438(12) Uani 1 1 d . . . . .
C40 C 0.8357(5) 1.0152(4) 0.8757(3) 0.0640(17) Uani 1 1 d . . . . .
H40 H 0.786258 1.042699 0.877436 0.077 Uiso 1 1 calc R U . . .
C41 C 0.9125(6) 1.0576(4) 0.8566(3) 0.076(2) Uani 1 1 d . . . . .
H41 H 0.914696 1.113572 0.845566 0.092 Uiso 1 1 calc R U . . .
C42 C 0.9862(6) 1.0186(5) 0.8536(3) 0.084(2) Uani 1 1 d . . . . .
H42 H 1.038915 1.048790 0.842041 0.101 Uiso 1 1 calc R U . . .
C43 C 0.9826(5) 0.9336(5) 0.8678(3) 0.085(2) Uani 1 1 d . . . . .
H43 H 1.031653 0.905809 0.864456 0.102 Uiso 1 1 calc R U . . .
C44 C 0.9043(4) 0.8922(4) 0.8868(3) 0.0628(16) Uani 1 1 d . . . . .
H44 H 0.901163 0.835556 0.896292 0.075 Uiso 1 1 calc R U . . .
C45 C 0.8124(3) 0.7251(3) 1.0819(2) 0.0456(13) Uani 1 1 d . . . . .
C46 C 0.7513(4) 0.7762(4) 1.0955(3) 0.0599(16) Uani 1 1 d . . . . .
H46 H 0.713175 0.793490 1.066630 0.072 Uiso 1 1 calc R U . . .
C47 C 0.7469(6) 0.8025(4) 1.1538(3) 0.083(2) Uani 1 1 d . . . . .
H47 H 0.705662 0.836969 1.163571 0.100 Uiso 1 1 calc R U . . .
C48 C 0.8040(6) 0.7766(5) 1.1961(3) 0.089(3) Uani 1 1 d . . . . .
H48 H 0.801941 0.794540 1.234334 0.107 Uiso 1 1 calc R U . . .
C49 C 0.8614(6) 0.7267(6) 1.1827(3) 0.098(3) Uani 1 1 d . . . . .
H49 H 0.899441 0.709546 1.211600 0.117 Uiso 1 1 calc R U . . .
C50 C 0.8659(5) 0.6991(5) 1.1254(3) 0.082(2) Uani 1 1 d . . . . .
H50 H 0.905907 0.662658 1.116842 0.099 Uiso 1 1 calc R U . . .
C51 C 0.9351(3) 0.7325(3) 0.9919(2) 0.0424(12) Uani 1 1 d . . . . .
C52 C 0.9861(4) 0.7979(5) 1.0229(3) 0.075(2) Uani 1 1 d . . . . .
H52 H 0.963824 0.821240 1.055012 0.091 Uiso 1 1 calc R U . . .
C53 C 1.0703(5) 0.8287(5) 1.0061(3) 0.092(3) Uani 1 1 d . . . . .
H53 H 1.104934 0.871265 1.028051 0.111 Uiso 1 1 calc R U . . .
C54 C 1.1032(4) 0.7977(4) 0.9581(3) 0.0739(19) Uani 1 1 d . . . . .
H54 H 1.159494 0.819725 0.947027 0.089 Uiso 1 1 calc R U . . .
C55 C 1.0541(4) 0.7351(4) 0.9267(3) 0.0565(15) Uani 1 1 d . . . . .
H55 H 1.076222 0.714135 0.893678 0.068 Uiso 1 1 calc R U . . .
C56 C 0.9714(3) 0.7023(3) 0.9434(2) 0.0484(13) Uani 1 1 d . . . . .
H56 H 0.938619 0.658454 0.921524 0.058 Uiso 1 1 calc R U . . .
C57 C 0.8168(3) 0.5798(3) 1.0089(2) 0.0422(12) Uani 1 1 d . . . . .
C58 C 0.8889(4) 0.5414(4) 1.0245(4) 0.086(2) Uani 1 1 d . . . . .
H58 H 0.943177 0.574049 1.034329 0.103 Uiso 1 1 calc R U . . .
C59 C 0.8820(6) 0.4560(5) 1.0259(5) 0.123(4) Uani 1 1 d . . . . .
H59 H 0.930763 0.430470 1.037998 0.148 Uiso 1 1 calc R U . . .
C60 C 0.8023(6) 0.4069(4) 1.0094(4) 0.106(3) Uani 1 1 d . . . . .
H60 H 0.798145 0.348469 1.009323 0.127 Uiso 1 1 calc R U . . .
C61 C 0.7299(5) 0.4438(4) 0.9931(3) 0.0701(19) Uani 1 1 d . . . . .
H61 H 0.676332 0.410865 0.981845 0.084 Uiso 1 1 calc R U . . .
C62 C 0.7369(4) 0.5304(3) 0.9935(2) 0.0488(13) Uani 1 1 d . . . . .
H62 H 0.687327 0.556015 0.983239 0.059 Uiso 1 1 calc R U . . .
C63 C 0.8663(3) 0.6911(3) 0.5191(2) 0.0380(11) Uani 1 1 d . . . . .
C64 C 0.9439(3) 0.6464(3) 0.5267(2) 0.0472(13) Uani 1 1 d . . . . .
C65 C 1.0233(4) 0.6499(4) 0.5004(3) 0.0619(16) Uani 1 1 d . . . . .
H65 H 1.036806 0.686594 0.470012 0.074 Uiso 1 1 calc R U . . .
C66 C 1.0838(4) 0.5959(5) 0.5210(4) 0.084(2) Uani 1 1 d . . . . .
H66 H 1.138296 0.599034 0.504304 0.101 Uiso 1 1 calc R U . . .
C67 C 1.0659(5) 0.5407(5) 0.5635(4) 0.083(2) Uani 1 1 d . . . . .
H67 H 1.106892 0.505254 0.574460 0.099 Uiso 1 1 calc R U . . .
C68 C 0.9847(4) 0.5353(4) 0.5925(3) 0.0681(18) Uani 1 1 d . . . . .
C69 C 0.9553(6) 0.4808(4) 0.6371(3) 0.083(2) Uani 1 1 d . . . . .
H69 H 0.991415 0.442376 0.651042 0.100 Uiso 1 1 calc R U . . .
C70 C 0.8762(6) 0.4824(4) 0.6605(3) 0.083(2) Uani 1 1 d . . . . .
H70 H 0.858991 0.445119 0.689883 0.100 Uiso 1 1 calc R U . . .
C71 C 0.8193(5) 0.5396(4) 0.6411(3) 0.0636(16) Uani 1 1 d . . . . .
H71 H 0.765518 0.541148 0.657857 0.076 Uiso 1 1 calc R U . . .
C72 C 0.8447(4) 0.5928(3) 0.5972(2) 0.0471(13) Uani 1 1 d . . . . .
C73 C 0.8014(3) 0.6569(3) 0.5635(2) 0.0403(11) Uani 1 1 d . . . . .
C74 C 0.9262(4) 0.5900(3) 0.5725(2) 0.0505(13) Uani 1 1 d . . . . .
C75 C 0.8959(3) 0.7863(3) 0.4418(2) 0.0415(12) Uani 1 1 d . . . . .
C76 C 0.9190(4) 0.8738(3) 0.4403(2) 0.0517(14) Uani 1 1 d . . . . .
H76 H 0.907720 0.907631 0.471057 0.062 Uiso 1 1 calc R U . . .
C77 C 0.9588(4) 0.9089(4) 0.3923(3) 0.0646(17) Uani 1 1 d . . . . .
H77 H 0.974875 0.967106 0.391497 0.078 Uiso 1 1 calc R U . . .
C78 C 0.9756(4) 0.8615(4) 0.3458(3) 0.0599(16) Uani 1 1 d . . . . .
C79 C 0.9532(4) 0.7755(4) 0.3481(2) 0.0607(16) Uani 1 1 d . . . . .
H79 H 0.964650 0.742135 0.317115 0.073 Uiso 1 1 calc R U . . .
C80 C 0.9141(4) 0.7378(3) 0.3955(2) 0.0495(13) Uani 1 1 d . . . . .
H80 H 0.899941 0.679477 0.396364 0.059 Uiso 1 1 calc R U . . .
C81 C 1.0166(5) 0.9031(5) 0.2930(3) 0.093(2) Uani 1 1 d . . . . .
H81A H 1.023656 0.860580 0.264745 0.140 Uiso 1 1 calc R U . . .
H81B H 0.978707 0.940648 0.276446 0.140 Uiso 1 1 calc R U . . .
H81C H 1.073580 0.934282 0.304213 0.140 Uiso 1 1 calc R U . . .
C82 C 0.6648(3) 0.6616(3) 0.6052(2) 0.0380(11) Uani 1 1 d . . . . .
C83 C 0.5784(4) 0.6304(4) 0.5871(2) 0.0557(15) Uani 1 1 d . . . . .
H83 H 0.563725 0.619544 0.547824 0.067 Uiso 1 1 calc R U . . .
C84 C 0.5142(4) 0.6153(4) 0.6266(3) 0.0645(17) Uani 1 1 d . . . . .
H84 H 0.456596 0.593529 0.613797 0.077 Uiso 1 1 calc R U . . .
C85 C 0.5337(4) 0.6322(4) 0.6858(3) 0.0587(15) Uani 1 1 d . . . . .
C86 C 0.6209(4) 0.6630(4) 0.7030(2) 0.0572(15) Uani 1 1 d . . . . .
H86 H 0.636122 0.674202 0.742100 0.069 Uiso 1 1 calc R U . . .
C87 C 0.6855(4) 0.6776(3) 0.6634(2) 0.0459(12) Uani 1 1 d . . . . .
H87 H 0.743468 0.698311 0.676047 0.055 Uiso 1 1 calc R U . . .
C88 C 0.4609(5) 0.6194(5) 0.7277(3) 0.089(2) Uani 1 1 d . . . . .
H88A H 0.405883 0.597676 0.707086 0.134 Uiso 1 1 calc R U . . .
H88B H 0.474858 0.580093 0.756760 0.134 Uiso 1 1 calc R U . . .
H88C H 0.455508 0.672341 0.745836 0.134 Uiso 1 1 calc R U . . .
C89 C 0.6353(3) 0.8048(3) 0.3592(2) 0.0426(12) Uani 1 1 d . . . . .
C90 C 0.5602(4) 0.8106(4) 0.3241(2) 0.0597(15) Uani 1 1 d . . . . .
H90 H 0.507176 0.776674 0.331081 0.072 Uiso 1 1 calc R U . . .
C91 C 0.5634(5) 0.8665(5) 0.2788(3) 0.082(2) Uani 1 1 d . . . . .
H91 H 0.512598 0.869900 0.255254 0.099 Uiso 1 1 calc R U . . .
C92 C 0.6414(6) 0.9174(5) 0.2683(3) 0.076(2) Uani 1 1 d . . . . .
H92 H 0.643209 0.954454 0.237414 0.091 Uiso 1 1 calc R U . . .
C93 C 0.7151(5) 0.9136(4) 0.3026(3) 0.0680(17) Uani 1 1 d . . . . .
H93 H 0.767275 0.948953 0.295833 0.082 Uiso 1 1 calc R U . . .
C94 C 0.7130(4) 0.8566(4) 0.3483(2) 0.0553(14) Uani 1 1 d . . . . .
H94 H 0.764204 0.853442 0.371518 0.066 Uiso 1 1 calc R U . . .
C95 C 0.5191(4) 0.7000(4) 0.4304(2) 0.0517(14) Uani 1 1 d . . . . .
C96 C 0.4721(4) 0.6288(5) 0.4045(4) 0.095(3) Uani 1 1 d . . . . .
H96 H 0.501219 0.593789 0.382418 0.114 Uiso 1 1 calc R U . . .
C97 C 0.3817(7) 0.6086(8) 0.4109(6) 0.160(5) Uani 1 1 d . . . . .
H97 H 0.350500 0.560104 0.393305 0.192 Uiso 1 1 calc R U . . .
C98 C 0.3385(7) 0.6601(10) 0.4432(6) 0.157(5) Uani 1 1 d . . . . .
H98 H 0.277611 0.647508 0.446676 0.188 Uiso 1 1 calc R U . . .
C99 C 0.3868(6) 0.7330(8) 0.4715(5) 0.123(4) Uani 1 1 d . . . . .
H99 H 0.358875 0.768122 0.494329 0.147 Uiso 1 1 calc R U . . .
C100 C 0.4762(5) 0.7495(5) 0.4637(3) 0.079(2) Uani 1 1 d . . . . .
H100 H 0.508828 0.796711 0.482102 0.094 Uiso 1 1 calc R U . . .
C101 C 0.6756(3) 0.6421(3) 0.3895(2) 0.0469(13) Uani 1 1 d . . . . .
C102 C 0.7021(4) 0.6377(4) 0.3340(3) 0.0647(17) Uani 1 1 d . . . . .
H102 H 0.697980 0.682745 0.309271 0.078 Uiso 1 1 calc R U . . .
C103 C 0.7353(5) 0.5666(5) 0.3138(3) 0.087(2) Uani 1 1 d . . . . .
H103 H 0.753879 0.564821 0.276184 0.104 Uiso 1 1 calc R U . . .
C104 C 0.7403(5) 0.5004(5) 0.3494(4) 0.087(2) Uani 1 1 d . . . . .
H104 H 0.761834 0.452919 0.335820 0.104 Uiso 1 1 calc R U . . .
C105 C 0.7141(4) 0.5025(4) 0.4050(4) 0.0729(19) Uani 1 1 d . . . . .
H105 H 0.717658 0.456459 0.428915 0.087 Uiso 1 1 calc R U . . .
C106 C 0.6820(4) 0.5734(4) 0.4261(3) 0.0575(15) Uani 1 1 d . . . . .
H106 H 0.665012 0.575166 0.464179 0.069 Uiso 1 1 calc R U . . .
C107 C 0.7640(4) 0.9975(3) 0.5255(2) 0.0497(13) Uani 1 1 d . . . . .
C108 C 0.8041(5) 1.0651(4) 0.5598(3) 0.079(2) Uani 1 1 d . . . . .
H108 H 0.807977 1.060280 0.599941 0.094 Uiso 1 1 calc R U . . .
C109 C 0.8383(6) 1.1395(5) 0.5345(4) 0.112(3) Uani 1 1 d . . . . .
H109 H 0.866301 1.184276 0.557616 0.134 Uiso 1 1 calc R U . . .
C110 C 0.8312(5) 1.1480(5) 0.4756(4) 0.101(3) Uani 1 1 d . . . . .
H110 H 0.854233 1.198541 0.458897 0.121 Uiso 1 1 calc R U . . .
C111 C 0.7909(5) 1.0831(5) 0.4414(3) 0.082(2) Uani 1 1 d . . . . .
H111 H 0.785809 1.089283 0.401318 0.098 Uiso 1 1 calc R U . . .
C112 C 0.7574(4) 1.0079(4) 0.4661(3) 0.0641(16) Uani 1 1 d . . . . .
H112 H 0.730058 0.963531 0.442403 0.077 Uiso 1 1 calc R U . . .
C113 C 0.6091(4) 0.9173(4) 0.5795(2) 0.0489(13) Uani 1 1 d . . . . .
C114 C 0.5788(5) 0.9941(5) 0.5753(4) 0.089(2) Uani 1 1 d . . . . .
H114 H 0.614350 1.040633 0.561134 0.107 Uiso 1 1 calc R U . . .
C115 C 0.4953(7) 1.0008(7) 0.5925(4) 0.120(4) Uani 1 1 d . . . . .
H115 H 0.474127 1.052110 0.587870 0.144 Uiso 1 1 calc R U . . .
C116 C 0.4432(6) 0.9370(7) 0.6155(3) 0.099(3) Uani 1 1 d . . . . .
H116 H 0.388135 0.944852 0.628337 0.119 Uiso 1 1 calc R U . . .
C117 C 0.4715(4) 0.8601(5) 0.6200(3) 0.077(2) Uani 1 1 d . . . . .
H117 H 0.434933 0.814459 0.634538 0.092 Uiso 1 1 calc R U . . .
C118 C 0.5549(4) 0.8505(4) 0.6028(3) 0.0660(17) Uani 1 1 d . . . . .
H118 H 0.574850 0.798553 0.606899 0.079 Uiso 1 1 calc R U . . .
C119 C 0.7848(4) 0.8911(3) 0.6233(2) 0.0453(12) Uani 1 1 d . . . . .
C120 C 0.7584(4) 0.9068(4) 0.6778(2) 0.0597(16) Uani 1 1 d . . . . .
H120 H 0.703306 0.923619 0.682431 0.072 Uiso 1 1 calc R U . . .
C121 C 0.8153(6) 0.8972(5) 0.7262(3) 0.078(2) Uani 1 1 d . . . . .
H121 H 0.798532 0.909070 0.763147 0.093 Uiso 1 1 calc R U . . .
C122 C 0.8948(6) 0.8706(5) 0.7196(3) 0.082(2) Uani 1 1 d . . . . .
H122 H 0.931098 0.862645 0.752224 0.098 Uiso 1 1 calc R U . . .
C123 C 0.9220(5) 0.8554(4) 0.6660(3) 0.0710(18) Uani 1 1 d . . . . .
H123 H 0.977123 0.838369 0.661896 0.085 Uiso 1 1 calc R U . . .
C124 C 0.8673(4) 0.8654(4) 0.6179(3) 0.0577(15) Uani 1 1 d . . . . .
H124 H 0.885812 0.854764 0.581128 0.069 Uiso 1 1 calc R U . . .
C125 C 0.737395 0.233397 0.208400 0.91(5) Uani 1 1 d . . . . .
C126 C 0.742865 0.206729 0.741863 0.91(5) Uani 1 1 d . . . . .
N1 N 0.7215(3) 0.6381(2) 0.86808(16) 0.0380(9) Uani 1 1 d . . . . .
N2 N 0.5926(3) 0.6784(2) 0.93382(17) 0.0381(9) Uani 1 1 d . . . . .
N3 N 0.8453(3) 0.7511(2) 0.48791(16) 0.0376(9) Uani 1 1 d . . . . .
N4 N 0.7270(3) 0.6833(2) 0.56270(17) 0.0392(9) Uani 1 1 d . . . . .
O1 O 0.893292 0.203021 0.238291 0.356(11) Uani 1 1 d . . . . .
O2 O 0.785413 0.083703 0.210769 0.316(9) Uani 1 1 d . . . . .
O3 O 0.781706 0.142643 0.296467 0.63(3) Uani 1 1 d . . . . .
O4 O 0.808187 0.226295 0.820953 0.87(5) Uani 1 1 d . . . . .
O5 O 0.903234 0.280813 0.755188 0.344(11) Uani 1 1 d . . . . .
O6 O 0.778646 0.343987 0.755980 0.239(6) Uani 1 1 d . . . . .
F1 F 0.663905 0.202900 0.196100 0.388(5) Uani 1 1 d . . . . .
F2 F 0.771399 0.243300 0.158705 0.388(5) Uani 1 1 d . . . . .
F3 F 0.741500 0.288000 0.231800 0.388(5) Uani 1 1 d . . . . .
F4 F 0.768723 0.125628 0.723549 0.388(5) Uani 1 1 d . . . . .
F5 F 0.777166 0.226647 0.678533 0.388(5) Uani 1 1 d . . . . .
F6 F 0.671133 0.194390 0.735232 0.388(5) Uani 1 1 d . . . . .
S1 S 0.812187 0.154243 0.243153 0.1490(12) Uani 1 1 d . . . . .
S2 S 0.822440 0.278069 0.765378 0.195(2) Uani 1 1 d . . . . .
Cu1 Cu 0.72563(4) 0.73319(3) 0.93536(3) 0.03722(17) Uani 1 1 d . . . . .
Cu2 Cu 0.71764(4) 0.78071(4) 0.50156(2) 0.03776(18) Uani 1 1 d . . . . .
P1 P 0.72917(9) 0.87197(8) 0.91747(6) 0.0394(3) Uani 1 1 d . . . . .
P2 P 0.82055(8) 0.69420(8) 1.00598(5) 0.0374(3) Uani 1 1 d . . . . .
P3 P 0.63614(9) 0.73415(8) 0.42040(6) 0.0401(3) Uani 1 1 d . . . . .
P4 P 0.71682(9) 0.89800(8) 0.55609(6) 0.0406(3) Uani 1 1 d . . . . .
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
N1 C1 C2 135.5(5) . . ?
N1 C1 C11 117.3(4) . . ?
C2 C1 C11 107.1(4) . . ?
C3 C2 C12 119.0(5) . . ?
C3 C2 C1 136.1(5) . . ?
C12 C2 C1 104.9(4) . . ?
C2 C3 C4 118.6(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 123.1(6) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 128.4(6) . . ?
C7 C6 C12 115.4(6) . . ?
C5 C6 C12 116.2(6) . . ?
C8 C7 C6 121.7(6) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 122.7(6) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 117.5(6) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C9 C10 C12 120.2(5) . . ?
C9 C10 C11 134.8(5) . . ?
C12 C10 C11 105.0(4) . . ?
N2 C11 C1 118.4(4) . . ?
N2 C11 C10 133.8(4) . . ?
C1 C11 C10 107.7(4) . . ?
C10 C12 C2 115.1(4) . . ?
C10 C12 C6 122.5(5) . . ?
C2 C12 C6 122.3(5) . . ?
C18 C13 C14 119.2(5) . . ?
C18 C13 N1 121.6(5) . . ?
C14 C13 N1 118.9(5) . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 122.6(6) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 118.2(6) . . ?
C15 C16 C19 123.7(8) . . ?
C17 C16 C19 118.1(8) . . ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 119.7(6) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.4(5) . . ?
C21 C20 N2 121.3(5) . . ?
C25 C20 N2 118.2(5) . . ?
C20 C21 C22 120.1(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 118.9(6) . . ?
C24 C23 C26 119.5(8) . . ?
C22 C23 C26 121.6(8) . . ?
C23 C24 C25 121.1(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 118.7(6) . . ?
C20 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.9(5) . . ?
C28 C27 P1 117.6(4) . . ?
C32 C27 P1 124.5(4) . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.9(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 118.9(6) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 120.8(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 121.3(6) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
C34 C33 C38 118.1(5) . . ?
C34 C33 P1 120.5(4) . . ?
C38 C33 P1 121.0(4) . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 119.8(6) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 120.7(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C33 120.8(6) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C44 C39 C40 117.2(5) . . ?
C44 C39 P1 119.8(4) . . ?
C40 C39 P1 122.9(5) . . ?
C41 C40 C39 121.3(7) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.5(6) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 118.0(8) . . ?
C44 C43 H43 121.0 . . ?
C42 C43 H43 121.0 . . ?
C43 C44 C39 122.7(6) . . ?
C43 C44 H44 118.7 . . ?
C39 C44 H44 118.7 . . ?
C50 C45 C46 118.9(5) . . ?
C50 C45 P2 121.7(5) . . ?
C46 C45 P2 119.4(4) . . ?
C45 C46 C47 119.5(6) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C49 C48 C47 120.4(7) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.9(8) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 120.7(7) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C56 117.0(5) . . ?
C52 C51 P2 123.5(4) . . ?
C56 C51 P2 119.1(4) . . ?
C51 C52 C53 120.0(6) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 121.2(6) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 119.8(6) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.0(6) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 122.0(5) . . ?
C55 C56 H56 119.0 . . ?
C51 C56 H56 119.0 . . ?
C58 C57 C62 119.1(5) . . ?
C58 C57 P2 123.4(4) . . ?
C62 C57 P2 117.5(4) . . ?
C59 C58 C57 120.7(7) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 120.0(7) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.4(6) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 119.2(6) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C61 C62 C57 120.6(6) . . ?
C61 C62 H62 119.7 . . ?
C57 C62 H62 119.7 . . ?
N3 C63 C64 136.0(5) . . ?
N3 C63 C73 116.7(4) . . ?
C64 C63 C73 107.2(4) . . ?
C65 C64 C74 119.1(5) . . ?
C65 C64 C63 134.6(5) . . ?
C74 C64 C63 106.3(5) . . ?
C64 C65 C66 118.0(6) . . ?
C64 C65 H65 121.0 . . ?
C66 C65 H65 121.0 . . ?
C67 C66 C65 122.8(7) . . ?
C67 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
C66 C67 C68 121.2(6) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C74 C68 C69 116.1(7) . . ?
C74 C68 C67 115.5(6) . . ?
C69 C68 C67 128.4(7) . . ?
C70 C69 C68 122.0(6) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C69 C70 C71 121.1(7) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C72 C71 C70 118.8(7) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
C71 C72 C74 119.9(5) . . ?
C71 C72 C73 134.1(6) . . ?
C74 C72 C73 106.0(4) . . ?
N4 C73 C72 135.7(5) . . ?
N4 C73 C63 118.2(4) . . ?
C72 C73 C63 106.0(4) . . ?
C68 C74 C72 122.1(6) . . ?
C68 C74 C64 123.4(6) . . ?
C72 C74 C64 114.5(5) . . ?
C80 C75 C76 119.1(5) . . ?
C80 C75 N3 121.9(4) . . ?
C76 C75 N3 118.6(4) . . ?
C77 C76 C75 118.8(5) . . ?
C77 C76 H76 120.6 . . ?
C75 C76 H76 120.6 . . ?
C78 C77 C76 122.4(6) . . ?
C78 C77 H77 118.8 . . ?
C76 C77 H77 118.8 . . ?
C77 C78 C79 118.2(5) . . ?
C77 C78 C81 120.7(6) . . ?
C79 C78 C81 121.2(6) . . ?
C78 C79 C80 121.2(6) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 H79 119.4 . . ?
C79 C80 C75 120.3(5) . . ?
C79 C80 H80 119.8 . . ?
C75 C80 H80 119.8 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C87 C82 C83 119.1(5) . . ?
C87 C82 N4 122.1(4) . . ?
C83 C82 N4 118.5(4) . . ?
C84 C83 C82 120.4(5) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 121.3(5) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C86 C85 C84 117.2(5) . . ?
C86 C85 C88 122.7(6) . . ?
C84 C85 C88 120.1(6) . . ?
C87 C86 C85 121.5(5) . . ?
C87 C86 H86 119.3 . . ?
C85 C86 H86 119.3 . . ?
C86 C87 C82 120.4(5) . . ?
C86 C87 H87 119.8 . . ?
C82 C87 H87 119.8 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C94 118.7(5) . . ?
C90 C89 P3 123.0(4) . . ?
C94 C89 P3 118.3(4) . . ?
C91 C90 C89 120.3(6) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C92 C91 C90 120.3(7) . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C93 C92 C91 120.3(6) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C92 C93 C94 120.0(6) . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C89 C94 C93 120.4(6) . . ?
C89 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C100 C95 C96 119.0(6) . . ?
C100 C95 P3 117.7(5) . . ?
C96 C95 P3 123.3(5) . . ?
C95 C96 C97 120.7(9) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 H96 119.6 . . ?
C98 C97 C96 119.9(10) . . ?
C98 C97 H97 120.1 . . ?
C96 C97 H97 120.1 . . ?
C97 C98 C99 120.0(9) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C100 C99 C98 117.4(10) . . ?
C100 C99 H99 121.3 . . ?
C98 C99 H99 121.3 . . ?
C95 C100 C99 122.9(8) . . ?
C95 C100 H100 118.5 . . ?
C99 C100 H100 118.5 . . ?
C102 C101 C106 118.7(5) . . ?
C102 C101 P3 124.0(5) . . ?
C106 C101 P3 117.2(4) . . ?
C101 C102 C103 121.1(7) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 119.7(7) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C103 C104 C105 120.8(7) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C104 C105 C106 120.3(7) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C105 C106 C101 119.4(6) . . ?
C105 C106 H106 120.3 . . ?
C101 C106 H106 120.3 . . ?
C112 C107 C108 118.2(6) . . ?
C112 C107 P4 119.4(4) . . ?
C108 C107 P4 122.4(5) . . ?
C109 C108 C107 120.2(7) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C110 C109 C108 120.4(7) . . ?
C110 C109 H109 119.8 . . ?
C108 C109 H109 119.8 . . ?
C111 C110 C109 120.4(7) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C110 C111 C112 119.8(7) . . ?
C110 C111 H111 120.1 . . ?
C112 C111 H111 120.1 . . ?
C111 C112 C107 121.1(6) . . ?
C111 C112 H112 119.5 . . ?
C107 C112 H112 119.5 . . ?
C114 C113 C118 118.4(6) . . ?
C114 C113 P4 123.9(5) . . ?
C118 C113 P4 117.7(5) . . ?
C115 C114 C113 119.0(8) . . ?
C115 C114 H114 120.5 . . ?
C113 C114 H114 120.5 . . ?
C116 C115 C114 122.9(8) . . ?
C116 C115 H115 118.5 . . ?
C114 C115 H115 118.5 . . ?
C115 C116 C117 119.3(7) . . ?
C115 C116 H116 120.4 . . ?
C117 C116 H116 120.4 . . ?
C116 C117 C118 119.6(7) . . ?
C116 C117 H117 120.2 . . ?
C118 C117 H117 120.2 . . ?
C117 C118 C113 120.8(7) . . ?
C117 C118 H118 119.6 . . ?
C113 C118 H118 119.6 . . ?
C120 C119 C124 118.9(5) . . ?
C120 C119 P4 124.5(5) . . ?
C124 C119 P4 116.6(4) . . ?
C119 C120 C121 119.3(6) . . ?
C119 C120 H120 120.4 . . ?
C121 C120 H120 120.4 . . ?
C122 C121 C120 120.5(6) . . ?
C122 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
C121 C122 C123 120.9(7) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 H122 119.6 . . ?
C122 C123 C124 119.5(7) . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
C123 C124 C119 121.0(6) . . ?
C123 C124 H124 119.5 . . ?
C119 C124 H124 119.5 . . ?
F3 C125 F1 113.065(4) . . ?
F3 C125 F2 113.414(4) . . ?
F1 C125 F2 102.895(4) . . ?
F3 C125 S1 112.696(5) . . ?
F1 C125 S1 114.039(4) . . ?
F2 C125 S1 99.582(4) . . ?
F6 C126 F4 101.740(3) . . ?
F6 C126 F5 104.415(3) . . ?
F4 C126 F5 77.239(4) . . ?
F6 C126 S2 142.016(2) . . ?
F4 C126 S2 116.199(5) . . ?
F5 C126 S2 86.507(4) . . ?
C1 N1 C13 121.7(4) . . ?
C1 N1 Cu1 111.5(3) . . ?
C13 N1 Cu1 124.7(3) . . ?
C11 N2 C20 120.3(4) . . ?
C11 N2 Cu1 113.3(3) . . ?
C20 N2 Cu1 126.2(3) . . ?
C63 N3 C75 123.7(4) . . ?
C63 N3 Cu2 113.6(3) . . ?
C75 N3 Cu2 122.0(3) . . ?
C73 N4 C82 122.9(4) . . ?
C73 N4 Cu2 112.4(3) . . ?
C82 N4 Cu2 123.7(3) . . ?
O3 S1 O2 108.932(4) . . ?
O3 S1 O1 117.929(3) . . ?
O2 S1 O1 122.821(3) . . ?
O3 S1 C125 102.921(5) . . ?
O2 S1 C125 101.775(4) . . ?
O1 S1 C125 97.959(5) . . ?
O5 S2 O6 122.153(4) . . ?
O5 S2 O4 106.407(3) . . ?
O6 S2 O4 119.622(3) . . ?
O5 S2 C126 125.808(3) . . ?
O6 S2 C126 96.290(6) . . ?
O4 S2 C126 80.218(4) . . ?
N2 Cu1 N1 78.63(15) . . ?
N2 Cu1 P1 107.79(12) . . ?
N1 Cu1 P1 123.58(11) . . ?
N2 Cu1 P2 118.35(11) . . ?
N1 Cu1 P2 104.42(11) . . ?
P1 Cu1 P2 118.37(5) . . ?
N3 Cu2 N4 78.76(15) . . ?
N3 Cu2 P3 104.42(11) . . ?
N4 Cu2 P3 112.34(11) . . ?
N3 Cu2 P4 114.38(11) . . ?
N4 Cu2 P4 104.66(11) . . ?
P3 Cu2 P4 130.45(6) . . ?
C39 P1 C27 103.8(2) . . ?
C39 P1 C33 104.3(2) . . ?
C27 P1 C33 104.0(2) . . ?
C39 P1 Cu1 119.05(18) . . ?
C27 P1 Cu1 113.84(17) . . ?
C33 P1 Cu1 110.50(16) . . ?
C51 P2 C57 103.8(2) . . ?
C51 P2 C45 103.4(2) . . ?
C57 P2 C45 103.6(2) . . ?
C51 P2 Cu1 111.47(17) . . ?
C57 P2 Cu1 112.16(18) . . ?
C45 P2 Cu1 120.69(19) . . ?
C89 P3 C95 103.7(2) . . ?
C89 P3 C101 102.8(2) . . ?
C95 P3 C101 104.6(3) . . ?
C89 P3 Cu2 118.04(17) . . ?
C95 P3 Cu2 115.06(18) . . ?
C101 P3 Cu2 111.13(17) . . ?
C107 P4 C113 104.2(3) . . ?
C107 P4 C119 103.7(2) . . ?
C113 P4 C119 105.0(2) . . ?
C107 P4 Cu2 116.93(19) . . ?
C113 P4 Cu2 116.36(18) . . ?
C119 P4 Cu2 109.28(18) . . ?
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
C1 N1 1.282(6) . ?
C1 C2 1.484(7) . ?
C1 C11 1.489(7) . ?
C2 C3 1.360(8) . ?
C2 C12 1.426(7) . ?
C3 C4 1.420(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.350(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(9) . ?
C6 C12 1.425(7) . ?
C7 C8 1.350(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.417(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(7) . ?
C9 H9 0.9300 . ?
C10 C12 1.396(7) . ?
C10 C11 1.489(6) . ?
C11 N2 1.286(6) . ?
C13 C18 1.388(8) . ?
C13 C14 1.392(7) . ?
C13 N1 1.428(6) . ?
C14 C15 1.372(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.352(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(10) . ?
C16 C19 1.538(9) . ?
C17 C18 1.378(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.368(8) . ?
C20 C25 1.379(7) . ?
C20 N2 1.437(6) . ?
C21 C22 1.382(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(10) . ?
C23 C26 1.547(9) . ?
C24 C25 1.407(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.371(7) . ?
C27 C32 1.378(8) . ?
C27 P1 1.824(5) . ?
C28 C29 1.380(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.355(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.381(8) . ?
C33 C38 1.409(7) . ?
C33 P1 1.830(5) . ?
C34 C35 1.388(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.352(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.384(8) . ?
C39 C40 1.392(8) . ?
C39 P1 1.814(5) . ?
C40 C41 1.363(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.368(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.398(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.377(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.364(8) . ?
C45 C46 1.373(8) . ?
C45 P2 1.833(5) . ?
C46 C47 1.416(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.377(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.315(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.400(10) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.382(8) . ?
C51 C56 1.391(7) . ?
C51 P2 1.815(5) . ?
C52 C53 1.385(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.361(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.344(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.372(7) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.368(8) . ?
C57 C62 1.383(7) . ?
C57 P2 1.828(5) . ?
C58 C59 1.358(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.383(12) . ?
C59 H59 0.9300 . ?
C60 C61 1.362(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.377(8) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 N3 1.271(6) . ?
C63 C64 1.472(7) . ?
C63 C73 1.514(7) . ?
C64 C65 1.380(8) . ?
C64 C74 1.407(8) . ?
C65 C66 1.419(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.338(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.431(10) . ?
C67 H67 0.9300 . ?
C68 C74 1.399(8) . ?
C68 C69 1.406(10) . ?
C69 C70 1.353(10) . ?
C69 H69 0.9300 . ?
C70 C71 1.409(9) . ?
C70 H70 0.9300 . ?
C71 C72 1.365(8) . ?
C71 H71 0.9300 . ?
C72 C74 1.401(8) . ?
C72 C73 1.498(7) . ?
C73 N4 1.266(6) . ?
C75 C80 1.381(7) . ?
C75 C76 1.397(7) . ?
C75 N3 1.421(6) . ?
C76 C77 1.376(8) . ?
C76 H76 0.9300 . ?
C77 C78 1.368(9) . ?
C77 H77 0.9300 . ?
C78 C79 1.373(9) . ?
C78 C81 1.516(8) . ?
C79 C80 1.375(7) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C87 1.376(7) . ?
C82 C83 1.382(7) . ?
C82 N4 1.413(6) . ?
C83 C84 1.373(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.397(8) . ?
C84 H84 0.9300 . ?
C85 C86 1.387(8) . ?
C85 C88 1.505(8) . ?
C86 C87 1.376(7) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.382(7) . ?
C89 C94 1.381(7) . ?
C89 P3 1.816(5) . ?
C90 C91 1.380(9) . ?
C90 H90 0.9300 . ?
C91 C92 1.376(10) . ?
C91 H91 0.9300 . ?
C92 C93 1.347(10) . ?
C92 H92 0.9300 . ?
C93 C94 1.400(8) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C95 C100 1.359(9) . ?
C95 C96 1.371(9) . ?
C95 P3 1.819(6) . ?
C96 C97 1.387(12) . ?
C96 H96 0.9300 . ?
C97 C98 1.369(16) . ?
C97 H97 0.9300 . ?
C98 C99 1.422(16) . ?
C98 H98 0.9300 . ?
C99 C100 1.374(10) . ?
C99 H99 0.9300 . ?
C100 H100 0.9300 . ?
C101 C102 1.368(8) . ?
C101 C106 1.403(8) . ?
C101 P3 1.827(5) . ?
C102 C103 1.398(9) . ?
C102 H102 0.9300 . ?
C103 C104 1.353(11) . ?
C103 H103 0.9300 . ?
C104 C105 1.367(10) . ?
C104 H104 0.9300 . ?
C105 C106 1.395(9) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 C112 1.383(8) . ?
C107 C108 1.385(8) . ?
C107 P4 1.817(5) . ?
C108 C109 1.378(10) . ?
C108 H108 0.9300 . ?
C109 C110 1.366(11) . ?
C109 H109 0.9300 . ?
C110 C111 1.355(10) . ?
C110 H110 0.9300 . ?
C111 C112 1.379(9) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
C113 C114 1.376(9) . ?
C113 C118 1.387(8) . ?
C113 P4 1.825(6) . ?
C114 C115 1.373(11) . ?
C114 H114 0.9300 . ?
C115 C116 1.333(12) . ?
C115 H115 0.9300 . ?
C116 C117 1.367(11) . ?
C116 H116 0.9300 . ?
C117 C118 1.381(9) . ?
C117 H117 0.9300 . ?
C118 H118 0.9300 . ?
C119 C120 1.372(7) . ?
C119 C124 1.392(8) . ?
C119 P4 1.831(5) . ?
C120 C121 1.401(9) . ?
C120 H120 0.9300 . ?
C121 C122 1.358(11) . ?
C121 H121 0.9300 . ?
C122 C123 1.356(10) . ?
C122 H122 0.9300 . ?
C123 C124 1.377(8) . ?
C123 H123 0.9300 . ?
C124 H124 0.9300 . ?
C125 F3 1.01781(6) . ?
C125 F1 1.17599(8) . ?
C125 F2 1.28574(9) . ?
C125 S1 1.97007(10) . ?
C126 F6 1.08603(8) . ?
C126 F4 1.47705(10) . ?
C126 F5 1.59783(10) . ?
C126 S2 1.61181(9) . ?
N1 Cu1 2.161(4) . ?
N2 Cu1 2.091(4) . ?
N3 Cu2 2.109(4) . ?
N4 Cu2 2.125(4) . ?
O1 S1 1.37619(9) . ?
O2 S1 1.35167(8) . ?
O3 S1 1.34352(8) . ?
O4 S2 1.54024(9) . ?
O5 S2 1.26210(8) . ?
O6 S2 1.34109(7) . ?
Cu1 P1 2.2580(14) . ?
Cu1 P2 2.2709(14) . ?
Cu2 P3 2.2522(14) . ?
Cu2 P4 2.2573(14) . ?
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
N1 C1 C2 C3 2.6(11) . . . . ?
C11 C1 C2 C3 -180.0(7) . . . . ?
N1 C1 C2 C12 -175.5(6) . . . . ?
C11 C1 C2 C12 1.9(5) . . . . ?
C12 C2 C3 C4 -0.3(9) . . . . ?
C1 C2 C3 C4 -178.2(6) . . . . ?
C2 C3 C4 C5 -0.5(12) . . . . ?
C3 C4 C5 C6 1.2(12) . . . . ?
C4 C5 C6 C7 176.8(7) . . . . ?
C4 C5 C6 C12 -0.9(10) . . . . ?
C5 C6 C7 C8 -176.5(7) . . . . ?
C12 C6 C7 C8 1.3(9) . . . . ?
C6 C7 C8 C9 -0.8(11) . . . . ?
C7 C8 C9 C10 -0.9(10) . . . . ?
C8 C9 C10 C12 2.1(9) . . . . ?
C8 C9 C10 C11 -178.3(6) . . . . ?
N1 C1 C11 N2 -9.8(7) . . . . ?
C2 C1 C11 N2 172.3(4) . . . . ?
N1 C1 C11 C10 174.0(4) . . . . ?
C2 C1 C11 C10 -3.9(5) . . . . ?
C9 C10 C11 N2 9.4(11) . . . . ?
C12 C10 C11 N2 -171.0(5) . . . . ?
C9 C10 C11 C1 -175.2(6) . . . . ?
C12 C10 C11 C1 4.4(5) . . . . ?
C9 C10 C12 C2 176.3(5) . . . . ?
C11 C10 C12 C2 -3.4(6) . . . . ?
C9 C10 C12 C6 -1.7(8) . . . . ?
C11 C10 C12 C6 178.6(5) . . . . ?
C3 C2 C12 C10 -177.5(5) . . . . ?
C1 C2 C12 C10 1.0(6) . . . . ?
C3 C2 C12 C6 0.5(9) . . . . ?
C1 C2 C12 C6 179.0(5) . . . . ?
C7 C6 C12 C10 0.0(8) . . . . ?
C5 C6 C12 C10 178.0(6) . . . . ?
C7 C6 C12 C2 -177.9(5) . . . . ?
C5 C6 C12 C2 0.1(9) . . . . ?
C18 C13 C14 C15 -0.4(8) . . . . ?
N1 C13 C14 C15 173.7(5) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C14 C15 C16 C17 1.6(11) . . . . ?
C14 C15 C16 C19 -176.7(7) . . . . ?
C15 C16 C17 C18 -0.9(10) . . . . ?
C19 C16 C17 C18 177.5(6) . . . . ?
C16 C17 C18 C13 -0.5(9) . . . . ?
C14 C13 C18 C17 1.1(8) . . . . ?
N1 C13 C18 C17 -172.8(5) . . . . ?
C25 C20 C21 C22 0.8(8) . . . . ?
N2 C20 C21 C22 -175.3(5) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C21 C22 C23 C26 -178.7(6) . . . . ?
C22 C23 C24 C25 1.9(10) . . . . ?
C26 C23 C24 C25 -179.5(6) . . . . ?
C21 C20 C25 C24 1.0(8) . . . . ?
N2 C20 C25 C24 177.1(5) . . . . ?
C23 C24 C25 C20 -2.3(9) . . . . ?
C32 C27 C28 C29 1.7(9) . . . . ?
P1 C27 C28 C29 -176.2(5) . . . . ?
C27 C28 C29 C30 -1.4(10) . . . . ?
C28 C29 C30 C31 0.1(12) . . . . ?
C29 C30 C31 C32 0.8(14) . . . . ?
C30 C31 C32 C27 -0.5(14) . . . . ?
C28 C27 C32 C31 -0.8(11) . . . . ?
P1 C27 C32 C31 177.0(6) . . . . ?
C38 C33 C34 C35 2.3(9) . . . . ?
P1 C33 C34 C35 174.8(5) . . . . ?
C33 C34 C35 C36 -1.3(10) . . . . ?
C34 C35 C36 C37 -1.1(11) . . . . ?
C35 C36 C37 C38 2.5(10) . . . . ?
C36 C37 C38 C33 -1.5(9) . . . . ?
C34 C33 C38 C37 -0.9(8) . . . . ?
P1 C33 C38 C37 -173.4(5) . . . . ?
C44 C39 C40 C41 -2.6(9) . . . . ?
P1 C39 C40 C41 -179.3(5) . . . . ?
C39 C40 C41 C42 0.0(10) . . . . ?
C40 C41 C42 C43 2.6(11) . . . . ?
C41 C42 C43 C44 -2.5(11) . . . . ?
C42 C43 C44 C39 -0.2(10) . . . . ?
C40 C39 C44 C43 2.7(9) . . . . ?
P1 C39 C44 C43 179.5(5) . . . . ?
C50 C45 C46 C47 1.6(9) . . . . ?
P2 C45 C46 C47 -177.9(5) . . . . ?
C45 C46 C47 C48 0.2(10) . . . . ?
C46 C47 C48 C49 -1.1(12) . . . . ?
C47 C48 C49 C50 0.2(13) . . . . ?
C46 C45 C50 C49 -2.5(10) . . . . ?
P2 C45 C50 C49 177.0(6) . . . . ?
C48 C49 C50 C45 1.7(13) . . . . ?
C56 C51 C52 C53 -1.8(10) . . . . ?
P2 C51 C52 C53 -174.1(6) . . . . ?
C51 C52 C53 C54 2.3(13) . . . . ?
C52 C53 C54 C55 -1.1(13) . . . . ?
C53 C54 C55 C56 -0.5(11) . . . . ?
C54 C55 C56 C51 1.0(9) . . . . ?
C52 C51 C56 C55 0.2(9) . . . . ?
P2 C51 C56 C55 172.8(4) . . . . ?
C62 C57 C58 C59 -1.1(12) . . . . ?
P2 C57 C58 C59 179.9(7) . . . . ?
C57 C58 C59 C60 2.4(15) . . . . ?
C58 C59 C60 C61 -1.8(15) . . . . ?
C59 C60 C61 C62 -0.2(13) . . . . ?
C60 C61 C62 C57 1.5(10) . . . . ?
C58 C57 C62 C61 -0.9(9) . . . . ?
P2 C57 C62 C61 178.2(4) . . . . ?
N3 C63 C64 C65 -3.8(11) . . . . ?
C73 C63 C64 C65 -179.3(6) . . . . ?
N3 C63 C64 C74 175.3(6) . . . . ?
C73 C63 C64 C74 -0.3(5) . . . . ?
C74 C64 C65 C66 0.0(8) . . . . ?
C63 C64 C65 C66 179.0(6) . . . . ?
C64 C65 C66 C67 1.9(11) . . . . ?
C65 C66 C67 C68 -2.4(12) . . . . ?
C66 C67 C68 C74 1.1(10) . . . . ?
C66 C67 C68 C69 179.3(7) . . . . ?
C74 C68 C69 C70 -1.6(10) . . . . ?
C67 C68 C69 C70 -179.7(7) . . . . ?
C68 C69 C70 C71 -0.3(12) . . . . ?
C69 C70 C71 C72 1.2(11) . . . . ?
C70 C71 C72 C74 -0.3(9) . . . . ?
C70 C71 C72 C73 175.9(6) . . . . ?
C71 C72 C73 N4 -1.6(11) . . . . ?
C74 C72 C73 N4 175.0(6) . . . . ?
C71 C72 C73 C63 -177.9(6) . . . . ?
C74 C72 C73 C63 -1.4(5) . . . . ?
N3 C63 C73 N4 7.3(7) . . . . ?
C64 C63 C73 N4 -176.1(4) . . . . ?
N3 C63 C73 C72 -175.5(4) . . . . ?
C64 C63 C73 C72 1.0(5) . . . . ?
C69 C68 C74 C72 2.5(9) . . . . ?
C67 C68 C74 C72 -179.1(6) . . . . ?
C69 C68 C74 C64 -177.6(6) . . . . ?
C67 C68 C74 C64 0.8(9) . . . . ?
C71 C72 C74 C68 -1.6(8) . . . . ?
C73 C72 C74 C68 -178.8(5) . . . . ?
C71 C72 C74 C64 178.5(5) . . . . ?
C73 C72 C74 C64 1.3(6) . . . . ?
C65 C64 C74 C68 -1.4(8) . . . . ?
C63 C64 C74 C68 179.4(5) . . . . ?
C65 C64 C74 C72 178.5(5) . . . . ?
C63 C64 C74 C72 -0.7(6) . . . . ?
C80 C75 C76 C77 0.4(8) . . . . ?
N3 C75 C76 C77 -172.4(5) . . . . ?
C75 C76 C77 C78 0.8(9) . . . . ?
C76 C77 C78 C79 -1.4(10) . . . . ?
C76 C77 C78 C81 177.9(6) . . . . ?
C77 C78 C79 C80 0.7(10) . . . . ?
C81 C78 C79 C80 -178.6(6) . . . . ?
C78 C79 C80 C75 0.5(9) . . . . ?
C76 C75 C80 C79 -1.1(8) . . . . ?
N3 C75 C80 C79 171.5(5) . . . . ?
C87 C82 C83 C84 -0.2(9) . . . . ?
N4 C82 C83 C84 -174.3(5) . . . . ?
C82 C83 C84 C85 1.0(10) . . . . ?
C83 C84 C85 C86 -1.3(10) . . . . ?
C83 C84 C85 C88 176.7(6) . . . . ?
C84 C85 C86 C87 0.8(9) . . . . ?
C88 C85 C86 C87 -177.1(6) . . . . ?
C85 C86 C87 C82 0.0(9) . . . . ?
C83 C82 C87 C86 -0.3(8) . . . . ?
N4 C82 C87 C86 173.6(5) . . . . ?
C94 C89 C90 C91 0.6(9) . . . . ?
P3 C89 C90 C91 179.0(5) . . . . ?
C89 C90 C91 C92 -0.3(11) . . . . ?
C90 C91 C92 C93 -0.7(11) . . . . ?
C91 C92 C93 C94 1.4(11) . . . . ?
C90 C89 C94 C93 0.1(8) . . . . ?
P3 C89 C94 C93 -178.4(4) . . . . ?
C92 C93 C94 C89 -1.1(9) . . . . ?
C100 C95 C96 C97 1.6(13) . . . . ?
P3 C95 C96 C97 -176.1(9) . . . . ?
C95 C96 C97 C98 0.3(19) . . . . ?
C96 C97 C98 C99 -2(2) . . . . ?
C97 C98 C99 C100 1.5(19) . . . . ?
C96 C95 C100 C99 -1.9(12) . . . . ?
P3 C95 C100 C99 175.9(7) . . . . ?
C98 C99 C100 C95 0.4(15) . . . . ?
C106 C101 C102 C103 -0.2(9) . . . . ?
P3 C101 C102 C103 177.1(5) . . . . ?
C101 C102 C103 C104 0.9(11) . . . . ?
C102 C103 C104 C105 -0.7(12) . . . . ?
C103 C104 C105 C106 -0.3(11) . . . . ?
C104 C105 C106 C101 1.0(9) . . . . ?
C102 C101 C106 C105 -0.7(8) . . . . ?
P3 C101 C106 C105 -178.3(4) . . . . ?
C112 C107 C108 C109 -1.6(11) . . . . ?
P4 C107 C108 C109 -179.5(7) . . . . ?
C107 C108 C109 C110 1.4(14) . . . . ?
C108 C109 C110 C111 -0.3(15) . . . . ?
C109 C110 C111 C112 -0.5(14) . . . . ?
C110 C111 C112 C107 0.3(12) . . . . ?
C108 C107 C112 C111 0.8(10) . . . . ?
P4 C107 C112 C111 178.7(6) . . . . ?
C118 C113 C114 C115 -2.2(12) . . . . ?
P4 C113 C114 C115 177.8(7) . . . . ?
C113 C114 C115 C116 3.0(15) . . . . ?
C114 C115 C116 C117 -3.2(16) . . . . ?
C115 C116 C117 C118 2.5(13) . . . . ?
C116 C117 C118 C113 -1.9(11) . . . . ?
C114 C113 C118 C117 1.7(10) . . . . ?
P4 C113 C118 C117 -178.3(5) . . . . ?
C124 C119 C120 C121 0.5(8) . . . . ?
P4 C119 C120 C121 178.2(5) . . . . ?
C119 C120 C121 C122 -1.6(10) . . . . ?
C120 C121 C122 C123 2.1(11) . . . . ?
C121 C122 C123 C124 -1.4(10) . . . . ?
C122 C123 C124 C119 0.2(9) . . . . ?
C120 C119 C124 C123 0.2(9) . . . . ?
P4 C119 C124 C123 -177.7(5) . . . . ?
C2 C1 N1 C13 -7.9(9) . . . . ?
C11 C1 N1 C13 174.9(4) . . . . ?
C2 C1 N1 Cu1 -172.4(5) . . . . ?
C11 C1 N1 Cu1 10.4(5) . . . . ?
C18 C13 N1 C1 -54.9(7) . . . . ?
C14 C13 N1 C1 131.2(5) . . . . ?
C18 C13 N1 Cu1 107.5(5) . . . . ?
C14 C13 N1 Cu1 -66.4(6) . . . . ?
C1 C11 N2 C20 178.2(4) . . . . ?
C10 C11 N2 C20 -6.8(8) . . . . ?
C1 C11 N2 Cu1 3.2(5) . . . . ?
C10 C11 N2 Cu1 178.2(5) . . . . ?
C21 C20 N2 C11 -70.2(6) . . . . ?
C25 C20 N2 C11 113.7(5) . . . . ?
C21 C20 N2 Cu1 104.1(5) . . . . ?
C25 C20 N2 Cu1 -72.0(5) . . . . ?
C64 C63 N3 C75 9.1(9) . . . . ?
C73 C63 N3 C75 -175.6(4) . . . . ?
C64 C63 N3 Cu2 179.7(5) . . . . ?
C73 C63 N3 Cu2 -5.1(5) . . . . ?
C80 C75 N3 C63 57.9(7) . . . . ?
C76 C75 N3 C63 -129.4(5) . . . . ?
C80 C75 N3 Cu2 -111.9(5) . . . . ?
C76 C75 N3 Cu2 60.8(6) . . . . ?
C72 C73 N4 C82 9.8(9) . . . . ?
C63 C73 N4 C82 -174.1(4) . . . . ?
C72 C73 N4 Cu2 178.6(5) . . . . ?
C63 C73 N4 Cu2 -5.3(5) . . . . ?
C87 C82 N4 C73 57.1(7) . . . . ?
C83 C82 N4 C73 -128.9(6) . . . . ?
C87 C82 N4 Cu2 -110.4(5) . . . . ?
C83 C82 N4 Cu2 63.6(6) . . . . ?
F6 C126 S2 O5 -162.312(3) . . . . ?
F4 C126 S2 O5 20.717(3) . . . . ?
F5 C126 S2 O5 -53.221(3) . . . . ?
F6 C126 S2 O6 -24.605(2) . . . . ?
F4 C126 S2 O6 158.424(4) . . . . ?
F5 C126 S2 O6 84.486(3) . . . . ?
F6 C126 S2 O4 94.447(4) . . . . ?
F4 C126 S2 O4 -82.524(4) . . . . ?
F5 C126 S2 O4 -156.462(2) . . . . ?
C44 C39 P1 C27 -130.1(5) . . . . ?
C40 C39 P1 C27 46.5(5) . . . . ?
C44 C39 P1 C33 121.3(5) . . . . ?
C40 C39 P1 C33 -62.0(5) . . . . ?
C44 C39 P1 Cu1 -2.4(5) . . . . ?
C40 C39 P1 Cu1 174.3(4) . . . . ?
C28 C27 P1 C39 97.1(5) . . . . ?
C32 C27 P1 C39 -80.6(6) . . . . ?
C28 C27 P1 C33 -154.0(4) . . . . ?
C32 C27 P1 C33 28.2(6) . . . . ?
C28 C27 P1 Cu1 -33.7(5) . . . . ?
C32 C27 P1 Cu1 148.5(5) . . . . ?
C34 C33 P1 C39 153.6(5) . . . . ?
C38 C33 P1 C39 -34.0(5) . . . . ?
C34 C33 P1 C27 45.2(5) . . . . ?
C38 C33 P1 C27 -142.4(4) . . . . ?
C34 C33 P1 Cu1 -77.3(5) . . . . ?
C38 C33 P1 Cu1 95.0(4) . . . . ?
C52 C51 P2 C57 -131.8(5) . . . . ?
C56 C51 P2 C57 56.1(5) . . . . ?
C52 C51 P2 C45 -23.9(6) . . . . ?
C56 C51 P2 C45 164.1(4) . . . . ?
C52 C51 P2 Cu1 107.2(5) . . . . ?
C56 C51 P2 Cu1 -64.8(4) . . . . ?
C58 C57 P2 C51 27.1(6) . . . . ?
C62 C57 P2 C51 -151.9(4) . . . . ?
C58 C57 P2 C45 -80.7(6) . . . . ?
C62 C57 P2 C45 100.3(4) . . . . ?
C58 C57 P2 Cu1 147.6(5) . . . . ?
C62 C57 P2 Cu1 -31.4(4) . . . . ?
C50 C45 P2 C51 -57.7(6) . . . . ?
C46 C45 P2 C51 121.8(5) . . . . ?
C50 C45 P2 C57 50.4(6) . . . . ?
C46 C45 P2 C57 -130.1(4) . . . . ?
C50 C45 P2 Cu1 176.9(5) . . . . ?
C46 C45 P2 Cu1 -3.6(5) . . . . ?
C90 C89 P3 C95 -12.6(5) . . . . ?
C94 C89 P3 C95 165.7(4) . . . . ?
C90 C89 P3 C101 96.1(5) . . . . ?
C94 C89 P3 C101 -85.5(4) . . . . ?
C90 C89 P3 Cu2 -141.2(4) . . . . ?
C94 C89 P3 Cu2 37.2(5) . . . . ?
C100 C95 P3 C89 -85.9(5) . . . . ?
C96 C95 P3 C89 91.8(6) . . . . ?
C100 C95 P3 C101 166.7(5) . . . . ?
C96 C95 P3 C101 -15.6(7) . . . . ?
C100 C95 P3 Cu2 44.5(6) . . . . ?
C96 C95 P3 Cu2 -137.8(6) . . . . ?
C102 C101 P3 C89 4.0(5) . . . . ?
C106 C101 P3 C89 -178.6(4) . . . . ?
C102 C101 P3 C95 112.1(5) . . . . ?
C106 C101 P3 C95 -70.6(5) . . . . ?
C102 C101 P3 Cu2 -123.2(5) . . . . ?
C106 C101 P3 Cu2 54.2(4) . . . . ?
C112 C107 P4 C113 -98.0(5) . . . . ?
C108 C107 P4 C113 79.9(6) . . . . ?
C112 C107 P4 C119 152.3(5) . . . . ?
C108 C107 P4 C119 -29.8(6) . . . . ?
C112 C107 P4 Cu2 32.0(5) . . . . ?
C108 C107 P4 Cu2 -150.2(5) . . . . ?
C114 C113 P4 C107 -2.7(6) . . . . ?
C118 C113 P4 C107 177.3(5) . . . . ?
C114 C113 P4 C119 106.0(6) . . . . ?
C118 C113 P4 C119 -74.0(5) . . . . ?
C114 C113 P4 Cu2 -133.1(6) . . . . ?
C118 C113 P4 Cu2 47.0(5) . . . . ?
C120 C119 P4 C107 103.0(5) . . . . ?
C124 C119 P4 C107 -79.2(5) . . . . ?
C120 C119 P4 C113 -6.1(5) . . . . ?
C124 C119 P4 C113 171.7(4) . . . . ?
C120 C119 P4 Cu2 -131.6(5) . . . . ?
C124 C119 P4 Cu2 46.2(4) . . . . ?
