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#$Date: 2025-04-05 05:39:30 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250004.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_7250004
loop_
_publ_author_name
'Mou, Wen-Long'
'Fan, Si-Jie'
'Wang, Ying-Long'
'Wang, Guo'
'Hu, Fu-Zhen'
'Guo, Gui-Xiong'
'Han, Hong-Liang'
'Xin, Xiu-Lan'
'Liu, Jian-Ming'
'Yang, Yu-Ping'
'Li, Zhong-Feng'
'Jin, Qiong-Hua'
_publ_section_title
;
 Synthesis, characterization, and green to orange luminescence properties
 of copper(i) complexes with 3-bdppmapy ligand-containing phenanthroline
 and its derivatives
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2086
_journal_page_last               2100
_journal_paper_doi               10.1039/D4CE01324G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C88 H72 Cu2 F6 N8 O6 P4 S2'
_chemical_formula_weight         1766.61
_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_method           SHELXL-2018/3
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.407(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.228(2)
_cell_length_b                   21.227(2)
_cell_length_c                   19.952(2)
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.20
_cell_volume                     8451.8(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.1721
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38817
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.069
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         14582
_refine_ls_number_restraints     3209
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.2659
_refine_ls_R_factor_gt           0.1874
_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)+(0.0100P)²+180.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3599
_refine_ls_wR_factor_ref         0.3849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6089
_reflns_number_total             14582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01324g2.cif
_cod_data_source_block           220520e
_cod_depositor_comments
'Adding full bibliography for 7250002--7250009.cif.'
_cod_original_cell_volume        8451.8(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250004
_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   0.744
_shelx_estimated_absorpt_t_max   0.902
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 0.52271(10) 0.53968(8) 0.19368(9) 0.0453(5) Uani 1 1 d . U . . .
Cu2 Cu 0.98176(11) 0.56317(15) 0.28853(11) 0.0843(9) Uani 1 1 d . U . . .
F1 F 0.3535(8) 0.6729(6) 0.3762(8) 0.160(5) Uani 1 1 d D U . . .
F2 F 0.3792(9) 0.7485(8) 0.4447(8) 0.189(6) Uani 1 1 d D U . . .
F3 F 0.3187(9) 0.7673(8) 0.3508(10) 0.191(6) Uani 1 1 d D U . . .
F4 F 0.2138(7) 0.3419(8) 0.1274(8) 0.136(4) Uani 1 1 d . U . . .
F5 F 0.1913(7) 0.4340(8) 0.1697(9) 0.151(5) Uani 1 1 d . U . . .
F6 F 0.1364(8) 0.4014(8) 0.0809(8) 0.142(5) Uani 1 1 d . U . . .
N1 N 0.4966(7) 0.5309(6) 0.3583(6) 0.056(2) Uani 1 1 d . U . . .
N2 N 0.4447(9) 0.3991(8) 0.4566(8) 0.077(3) Uani 1 1 d . U . . .
N3 N 0.5568(6) 0.5005(6) 0.1125(6) 0.047(2) Uani 1 1 d . U . . .
N4 N 0.5264(7) 0.6189(6) 0.1377(7) 0.057(2) Uani 1 1 d . U . . .
N5 N 1.0403(8) 0.5788(10) 0.1376(8) 0.098(3) Uani 1 1 d . U . . .
N7 N 0.9389(7) 0.5937(9) 0.3655(7) 0.076(3) Uani 1 1 d . U . . .
N8 N 0.9753(7) 0.4772(9) 0.3353(7) 0.075(3) Uani 1 1 d . U . . .
O1 O 0.4406(10) 0.8116(8) 0.3308(11) 0.160(6) Uani 1 1 d . U . . .
O2 O 0.4464(10) 0.7132(9) 0.2928(11) 0.154(5) Uani 1 1 d . U . . .
O3 O 0.4849(11) 0.7196(10) 0.3831(12) 0.162(6) Uani 1 1 d . U . . .
O4 O 0.0629(9) 0.3938(8) 0.1791(9) 0.121(5) Uani 1 1 d . U . . .
O5 O 0.0902(8) 0.2950(9) 0.1581(9) 0.131(5) Uani 1 1 d . U . . .
O6 O 0.1525(9) 0.3434(9) 0.2570(10) 0.140(5) Uani 1 1 d . U . . .
P1 P 0.4270(2) 0.51840(19) 0.2289(2) 0.0460(10) Uani 1 1 d . U . . .
P2 P 0.5978(2) 0.55036(19) 0.2880(2) 0.0501(10) Uani 1 1 d . U . . .
P3 P 1.0838(2) 0.5927(3) 0.2749(2) 0.0761(15) Uani 1 1 d . U . . .
P4 P 0.9261(3) 0.5530(4) 0.1832(3) 0.0903(16) Uani 1 1 d . U . . .
S1 S 0.4409(3) 0.7525(2) 0.3427(3) 0.0809(16) Uani 1 1 d D U . . .
S2 S 0.1115(3) 0.3463(3) 0.1904(4) 0.0990(19) Uani 1 1 d D U . . .
C1 C 0.4338(9) 0.5510(7) 0.3159(8) 0.061(3) Uani 1 1 d D U . . .
H1A H 0.431300 0.596608 0.314264 0.073 Uiso 1 1 d DR U . . .
H1B H 0.396460 0.535701 0.336280 0.11(7) Uiso 1 1 d DR . . . .
C2 C 0.5535(8) 0.5714(8) 0.3596(8) 0.061(3) Uani 1 1 d . U . . .
H2A H 0.583648 0.566666 0.402381 0.074 Uiso 1 1 calc R U . . .
H2B H 0.539023 0.615006 0.355334 0.074 Uiso 1 1 calc R U . . .
C3 C 0.4442(10) 0.4469(7) 0.4130(8) 0.071(3) Uani 1 1 d . U . . .
H3 H 0.402840 0.458052 0.388163 0.086 Uiso 1 1 calc DR U . . .
C4 C 0.4979(9) 0.4806(8) 0.4013(8) 0.060(3) Uani 1 1 d . U . . .
C5 C 0.5565(10) 0.4612(9) 0.4395(9) 0.070(3) Uani 1 1 d . U . . .
H5 H 0.595579 0.482221 0.433941 0.084 Uiso 1 1 calc R U . . .
C89 C 0.5616(11) 0.4115(9) 0.4867(9) 0.075(4) Uani 1 1 d . U . . .
H89 H 0.601542 0.398173 0.512576 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5005(11) 0.3855(9) 0.4897(9) 0.074(4) Uani 1 1 d . U . . .
H7 H 0.500622 0.352876 0.520823 0.089 Uiso 1 1 calc R U . . .
C8 C 0.4014(8) 0.4413(8) 0.2393(8) 0.058(3) Uani 1 1 d . U . . .
C9 C 0.4378(9) 0.3910(8) 0.2243(9) 0.067(3) Uani 1 1 d . U . . .
H9 H 0.474272 0.398855 0.202463 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4245(10) 0.3282(9) 0.2391(9) 0.077(4) Uani 1 1 d . U . . .
H10 H 0.455259 0.296640 0.234255 0.092 Uiso 1 1 calc R U . . .
C11 C 0.3633(10) 0.3138(10) 0.2617(10) 0.084(4) Uani 1 1 d . U . . .
H11 H 0.348844 0.272604 0.266038 0.101 Uiso 1 1 calc R U . . .
C12 C 0.3265(9) 0.3654(9) 0.2769(10) 0.075(4) Uani 1 1 d . U . . .
H12 H 0.289323 0.358551 0.297884 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3424(9) 0.4261(10) 0.2623(9) 0.076(3) Uani 1 1 d . U . . .
H13 H 0.312543 0.458172 0.268042 0.091 Uiso 1 1 calc R U . . .
C14 C 0.3563(8) 0.5600(7) 0.1856(8) 0.066(3) Uani 1 1 d D U . . .
C15 C 0.3033(8) 0.5296(9) 0.1456(8) 0.074(3) Uani 1 1 d D U . . .
H15 H 0.301239 0.485823 0.146481 0.089 Uiso 1 1 calc R U . . .
C16 C 0.2534(9) 0.5627(8) 0.1045(10) 0.089(4) Uani 1 1 d D U . . .
H16 H 0.219525 0.540990 0.076701 0.107 Uiso 1 1 calc R U . . .
C17 C 0.2537(9) 0.6275(8) 0.1046(10) 0.085(4) Uani 1 1 d D U . . .
H17 H 0.219036 0.649712 0.078573 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3057(8) 0.6592(9) 0.1438(9) 0.084(4) Uani 1 1 d D U . . .
H18 H 0.307008 0.702982 0.143068 0.100 Uiso 1 1 calc R U . . .
C19 C 0.3565(9) 0.6256(7) 0.1845(9) 0.075(3) Uani 1 1 d D U . . .
H19 H 0.391068 0.647417 0.211203 0.090 Uiso 1 1 calc R U . . .
C20 C 0.6481(9) 0.4814(8) 0.3197(9) 0.065(3) Uani 1 1 d . U . . .
C21 C 0.6250(9) 0.4245(9) 0.2946(9) 0.069(3) Uani 1 1 d . U . . .
H21 H 0.585426 0.422048 0.263651 0.083 Uiso 1 1 calc R U . . .
C22 C 0.6626(10) 0.3671(9) 0.3164(10) 0.081(4) Uani 1 1 d . U . . .
H22 H 0.649989 0.326903 0.300574 0.097 Uiso 1 1 calc R U . . .
C23 C 0.7181(10) 0.3798(10) 0.3624(10) 0.083(4) Uani 1 1 d . U . . .
H23 H 0.743975 0.345277 0.379245 0.100 Uiso 1 1 calc R U . . .
C24 C 0.7396(10) 0.4354(10) 0.3861(10) 0.081(4) Uani 1 1 d . U . . .
H24 H 0.777538 0.437566 0.419423 0.097 Uiso 1 1 calc R U . . .
C25 C 0.7078(9) 0.4896(9) 0.3631(9) 0.073(3) Uani 1 1 d . U . . .
H25 H 0.725143 0.529279 0.375700 0.088 Uiso 1 1 calc R U . . .
C26 C 0.6566(9) 0.6122(8) 0.2887(8) 0.072(3) Uani 1 1 d D U . . .
C27 C 0.6879(8) 0.6178(9) 0.2324(9) 0.076(3) Uani 1 1 d D U . . .
H27 H 0.672881 0.590723 0.196421 0.091 Uiso 1 1 calc R U . . .
C28 C 0.7388(9) 0.6585(9) 0.2228(10) 0.098(4) Uani 1 1 d D U . . .
H28 H 0.758533 0.660641 0.183910 0.118 Uiso 1 1 calc R U . . .
C29 C 0.7560(10) 0.6954(10) 0.2800(9) 0.091(4) Uani 1 1 d D U . . .
H29 H 0.792794 0.721781 0.280190 0.109 Uiso 1 1 calc R U . . .
C30 C 0.7252(10) 0.6981(10) 0.3371(10) 0.097(4) Uani 1 1 d D U . . .
H30 H 0.736279 0.728991 0.370132 0.116 Uiso 1 1 calc R U . . .
C31 C 0.6770(9) 0.6524(8) 0.3429(9) 0.082(3) Uani 1 1 d D U . . .
H31 H 0.658690 0.648929 0.382596 0.099 Uiso 1 1 calc R U . . .
C32 C 0.5665(8) 0.4441(8) 0.0979(8) 0.058(3) Uani 1 1 d . U . . .
H32 H 0.556184 0.413254 0.127630 0.069 Uiso 1 1 calc R U . . .
C33 C 0.5919(9) 0.4238(9) 0.0400(8) 0.068(3) Uani 1 1 d . U . . .
H33 H 0.600890 0.381494 0.033514 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6027(8) 0.4670(7) -0.0054(8) 0.057(3) Uani 1 1 d . U . . .
H34 H 0.618397 0.455336 -0.044857 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5900(9) 0.5300(8) 0.0072(8) 0.060(3) Uani 1 1 d . U . . .
C36 C 0.5663(8) 0.5463(7) 0.0676(8) 0.056(3) Uani 1 1 d . U . . .
C37 C 0.5516(9) 0.6088(7) 0.0811(8) 0.055(3) Uani 1 1 d . U . . .
C38 C 0.5625(9) 0.6548(8) 0.0351(9) 0.066(3) Uani 1 1 d . U . . .
C39 C 0.5432(10) 0.7167(8) 0.0487(9) 0.072(3) Uani 1 1 d . U . . .
H39 H 0.545358 0.748361 0.016913 0.086 Uiso 1 1 calc R U . . .
C40 C 0.5208(10) 0.7308(8) 0.1093(9) 0.075(4) Uani 1 1 d . U . . .
H40 H 0.511867 0.772032 0.120762 0.090 Uiso 1 1 calc R U . . .
C41 C 0.5122(9) 0.6808(8) 0.1522(9) 0.069(3) Uani 1 1 d . U . . .
H41 H 0.496283 0.689285 0.192444 0.083 Uiso 1 1 calc R U . . .
C42 C 0.5987(9) 0.5812(8) -0.0376(9) 0.069(3) Uani 1 1 d . U . . .
H42 H 0.614123 0.572432 -0.078030 0.083 Uiso 1 1 calc R U . . .
C43 C 0.5862(9) 0.6381(8) -0.0241(9) 0.069(3) Uani 1 1 d . U . . .
H43 H 0.593005 0.669537 -0.054754 0.083 Uiso 1 1 calc R U . . .
C44 C 1.0950(9) 0.5700(12) 0.1908(9) 0.093(3) Uani 1 1 d . U . . .
H44A H 1.132890 0.593323 0.179420 0.111 Uiso 1 1 calc R U . . .
H44B H 1.106967 0.525741 0.191940 0.111 Uiso 1 1 calc R U . . .
C45 C 0.9884(10) 0.5302(11) 0.1284(9) 0.098(3) Uani 1 1 d D U . . .
H45A H 1.006110 0.488048 0.137836 0.118 Uiso 1 1 d DR U . . .
H45B H 0.966873 0.531901 0.081266 0.118 Uiso 1 1 d DR U . . .
C49 C 1.0212(8) 0.6608(7) -0.0316(5) 0.132(5) Uani 1 1 d G U . . .
H49 H 0.999462 0.656592 -0.076194 0.158 Uiso 1 1 calc R U . . .
C50 C 1.0640(8) 0.7114(7) -0.0135(7) 0.120(5) Uani 1 1 d G U . . .
H50 H 1.070883 0.741085 -0.045991 0.143 Uiso 1 1 calc R U . . .
N6 N 1.0964(7) 0.7178(7) 0.0531(8) 0.126(4) Uani 1 1 d G U . . .
C46 C 1.0861(7) 0.6735(8) 0.1017(6) 0.110(4) Uani 1 1 d G U . . .
H46 H 1.107843 0.677722 0.146282 0.132 Uiso 1 1 calc R U . . .
C47 C 1.0433(8) 0.6229(7) 0.0836(6) 0.104(4) Uani 1 1 d G U . . .
C48 C 1.0109(7) 0.6165(7) 0.0169(6) 0.119(4) Uani 1 1 d G U . . .
H48 H 0.982232 0.582664 0.004843 0.143 Uiso 1 1 calc DR U . . .
C51 C 1.1540(9) 0.5559(11) 0.3271(9) 0.082(3) Uani 1 1 d D U . . .
C52 C 1.1601(10) 0.4939(12) 0.3251(10) 0.087(4) Uani 1 1 d . U . . .
H52 H 1.127931 0.472075 0.295331 0.104 Uiso 1 1 calc R U . . .
C53 C 1.2102(9) 0.4586(11) 0.3635(9) 0.089(4) Uani 1 1 d D U . . .
H53 H 1.214528 0.415086 0.360317 0.107 Uiso 1 1 calc R U . . .
C54 C 1.2530(10) 0.4965(12) 0.4073(10) 0.096(4) Uani 1 1 d D U . . .
H54 H 1.290813 0.477151 0.431347 0.115 Uiso 1 1 calc R U . . .
C55 C 1.2462(10) 0.5558(12) 0.4184(11) 0.094(4) Uani 1 1 d . U . . .
H55 H 1.273676 0.575980 0.453892 0.112 Uiso 1 1 calc R U . . .
C56 C 1.1966(9) 0.5888(11) 0.3757(9) 0.088(4) Uani 1 1 d D U . . .
H56 H 1.192382 0.632222 0.379976 0.106 Uiso 1 1 calc R U . . .
C57 C 1.1043(8) 0.6714(10) 0.2766(9) 0.088(3) Uani 1 1 d D U . . .
C58 C 1.1636(9) 0.6923(10) 0.2570(10) 0.094(4) Uani 1 1 d D U . . .
H58 H 1.194693 0.665751 0.242008 0.113 Uiso 1 1 calc R U . . .
C59 C 1.1712(11) 0.7571(10) 0.2624(10) 0.100(5) Uani 1 1 d D U . . .
H59 H 1.212487 0.771911 0.254538 0.121 Uiso 1 1 calc R U . . .
C60 C 1.1275(9) 0.8042(10) 0.2777(10) 0.103(5) Uani 1 1 d D U . . .
H60 H 1.134502 0.847210 0.273489 0.124 Uiso 1 1 calc R U . . .
C61 C 1.0728(9) 0.7778(10) 0.2997(10) 0.094(4) Uani 1 1 d D U . . .
H61 H 1.044000 0.803859 0.319027 0.113 Uiso 1 1 calc R U . . .
C62 C 1.0590(10) 0.7146(9) 0.2943(10) 0.095(4) Uani 1 1 d D U . . .
H62 H 1.017791 0.700272 0.302924 0.114 Uiso 1 1 calc R U . . .
C63 C 0.8869(7) 0.6200(7) 0.1432(8) 0.100(3) Uani 1 1 d G U . . .
C68 C 0.8384(8) 0.6169(7) 0.0852(8) 0.108(4) Uani 1 1 d G U . . .
H68 H 0.826495 0.578212 0.064992 0.129 Uiso 1 1 calc R U . . .
C67 C 0.8078(6) 0.6718(9) 0.0575(6) 0.121(5) Uani 1 1 d G U . . .
H67 H 0.775386 0.669720 0.018713 0.145 Uiso 1 1 calc R U . . .
C66 C 0.8256(8) 0.7296(7) 0.0878(8) 0.115(5) Uani 1 1 d G U . . .
H66 H 0.805125 0.766306 0.069212 0.138 Uiso 1 1 calc R U . . .
C65 C 0.8741(8) 0.7327(7) 0.1457(8) 0.117(5) Uani 1 1 d G U . . .
H65 H 0.885974 0.771386 0.165990 0.140 Uiso 1 1 calc R U . . .
C64 C 0.9047(6) 0.6778(9) 0.1735(6) 0.104(3) Uani 1 1 d G U . . .
H64 H 0.937084 0.679879 0.212270 0.125 Uiso 1 1 calc R U . . .
C69 C 0.8622(10) 0.4979(11) 0.1598(10) 0.097(4) Uani 1 1 d D U . . .
C70 C 0.8167(9) 0.4957(11) 0.2043(10) 0.099(4) Uani 1 1 d D U . . .
H70 H 0.821870 0.521726 0.242280 0.118 Uiso 1 1 calc R U . . .
C71 C 0.7635(10) 0.4543(10) 0.1917(11) 0.101(4) Uani 1 1 d D U . . .
H71 H 0.731268 0.453782 0.220026 0.121 Uiso 1 1 calc R U . . .
C72 C 0.7581(11) 0.4134(11) 0.1369(10) 0.107(4) Uani 1 1 d D U . . .
H72 H 0.720306 0.388101 0.126529 0.128 Uiso 1 1 calc R U . . .
C73 C 0.8083(10) 0.4098(11) 0.0972(11) 0.116(5) Uani 1 1 d D U . . .
H73 H 0.806655 0.379834 0.062892 0.139 Uiso 1 1 calc R U . . .
C74 C 0.8615(10) 0.4524(10) 0.1102(11) 0.104(4) Uani 1 1 d D U . . .
H74 H 0.896486 0.450218 0.085371 0.125 Uiso 1 1 calc R U . . .
C75 C 0.9179(9) 0.6486(12) 0.3830(10) 0.084(4) Uani 1 1 d . U . . .
H75 H 0.920121 0.681338 0.352402 0.101 Uiso 1 1 calc R U . . .
C76 C 0.8927(10) 0.6640(12) 0.4411(10) 0.090(4) Uani 1 1 d . U . . .
H76 H 0.882124 0.704827 0.452475 0.108 Uiso 1 1 calc R U . . .
C77 C 0.8851(9) 0.6119(11) 0.4804(9) 0.079(4) Uani 1 1 d . U . . .
H77 H 0.864485 0.617588 0.518317 0.095 Uiso 1 1 calc R U . . .
C78 C 0.9036(9) 0.5587(11) 0.4687(9) 0.077(3) Uani 1 1 d . U . . .
C79 C 0.9292(9) 0.5465(11) 0.4085(9) 0.074(3) Uani 1 1 d . U . . .
C80 C 0.9476(9) 0.4887(11) 0.3940(9) 0.077(3) Uani 1 1 d . U . . .
C81 C 0.9399(9) 0.4331(12) 0.4348(9) 0.079(3) Uani 1 1 d . U . . .
C82 C 0.9567(10) 0.3815(12) 0.4136(10) 0.087(4) Uani 1 1 d . U . . .
H82 H 0.948755 0.346935 0.439875 0.104 Uiso 1 1 calc R U . . .
C83 C 0.9835(10) 0.3682(13) 0.3606(10) 0.096(4) Uani 1 1 d . U . . .
H83 H 0.994047 0.327392 0.349008 0.115 Uiso 1 1 calc R U . . .
C84 C 0.9949(9) 0.4212(12) 0.3224(10) 0.084(4) Uani 1 1 d . U . . .
H84 H 1.017651 0.415863 0.285940 0.101 Uiso 1 1 calc R U . . .
C85 C 0.8933(8) 0.5068(10) 0.5086(9) 0.074(3) Uani 1 1 d . U . . .
H85 H 0.871860 0.512484 0.545990 0.088 Uiso 1 1 calc R U . . .
C86 C 0.9141(9) 0.4471(11) 0.4940(9) 0.083(3) Uani 1 1 d . U . . .
H86 H 0.910797 0.414841 0.524787 0.100 Uiso 1 1 calc R U . . .
C87 C 0.3700(7) 0.7331(7) 0.3793(9) 0.125(6) Uani 1 1 d D U . . .
C88 C 0.1677(14) 0.3788(14) 0.1381(14) 0.130(6) Uani 1 1 d D U . . .
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'
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'
S S 0.1246 0.1234 '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
N4 Cu1 N3 81.6(5) . . ?
N4 Cu1 P1 117.2(4) . . ?
N3 Cu1 P1 126.6(4) . . ?
N4 Cu1 P2 107.4(4) . . ?
N3 Cu1 P2 116.1(4) . . ?
P1 Cu1 P2 105.27(17) . . ?
N7 Cu2 N8 82.6(7) . . ?
N7 Cu2 P3 122.3(5) . . ?
N8 Cu2 P3 115.8(4) . . ?
N7 Cu2 P4 122.9(5) . . ?
N8 Cu2 P4 106.4(5) . . ?
P3 Cu2 P4 104.4(2) . . ?
C4 N1 C2 121.6(15) . . ?
C4 N1 C1 121.0(14) . . ?
C2 N1 C1 116.8(13) . . ?
C7 N2 C3 115.6(18) . . ?
C32 N3 C36 119.0(13) . . ?
C32 N3 Cu1 131.4(10) . . ?
C36 N3 Cu1 109.6(10) . . ?
C37 N4 C41 116.7(14) . . ?
C37 N4 Cu1 112.9(10) . . ?
C41 N4 Cu1 130.1(11) . . ?
C44 N5 C47 121.7(17) . . ?
C44 N5 C45 117.2(18) . . ?
C47 N5 C45 118.9(15) . . ?
C75 N7 C79 113.8(16) . . ?
C75 N7 Cu2 134.1(14) . . ?
C79 N7 Cu2 112.0(14) . . ?
C84 N8 C80 120.3(18) . . ?
C84 N8 Cu2 132.8(12) . . ?
C80 N8 Cu2 106.7(14) . . ?
C8 P1 C14 107.1(8) . . ?
C8 P1 C1 102.5(7) . . ?
C14 P1 C1 101.6(7) . . ?
C8 P1 Cu1 121.5(6) . . ?
C14 P1 Cu1 114.9(5) . . ?
C1 P1 Cu1 106.7(6) . . ?
C26 P2 C20 104.8(9) . . ?
C26 P2 C2 102.9(7) . . ?
C20 P2 C2 103.7(8) . . ?
C26 P2 Cu1 116.5(6) . . ?
C20 P2 Cu1 118.2(6) . . ?
C2 P2 Cu1 109.0(6) . . ?
C57 P3 C44 102.3(10) . . ?
C57 P3 C51 104.2(10) . . ?
C44 P3 C51 102.5(9) . . ?
C57 P3 Cu2 119.9(6) . . ?
C44 P3 Cu2 107.5(7) . . ?
C51 P3 Cu2 118.0(6) . . ?
C69 P4 C63 99.2(9) . . ?
C69 P4 C45 102.2(10) . . ?
C63 P4 C45 104.0(8) . . ?
C69 P4 Cu2 123.7(7) . . ?
C63 P4 Cu2 118.1(7) . . ?
C45 P4 Cu2 107.1(7) . . ?
O1 S1 O3 128.7(15) . . ?
O1 S1 O2 118.8(14) . . ?
O3 S1 O2 89.7(14) . . ?
O1 S1 C87 109.0(11) . . ?
O3 S1 C87 97.9(11) . . ?
O2 S1 C87 109.9(10) . . ?
O5 S2 O4 110.9(12) . . ?
O5 S2 O6 120.6(13) . . ?
O4 S2 O6 117.4(12) . . ?
O5 S2 C88 102.9(13) . . ?
O4 S2 C88 97.2(14) . . ?
O6 S2 C88 103.2(14) . . ?
N1 C1 P1 110.9(11) . . ?
N1 C1 H1A 110.1 . . ?
P1 C1 H1A 110.2 . . ?
N1 C1 H1B 108.6 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 P2 109.2(11) . . ?
N1 C2 H2A 109.8 . . ?
P2 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
P2 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 126.3(18) . . ?
N2 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
C3 C4 C5 113.2(16) . . ?
C3 C4 N1 125.9(17) . . ?
C5 C4 N1 120.8(17) . . ?
C4 C5 C89 124.2(18) . . ?
C4 C5 H5 117.9 . . ?
C89 C5 H5 117.9 . . ?
C7 C89 C5 111.5(19) . . ?
C7 C89 H89 124.3 . . ?
C5 C89 H89 124.3 . . ?
N2 C7 C89 129.2(19) . . ?
N2 C7 H7 115.4 . . ?
C89 C7 H7 115.4 . . ?
C9 C8 C13 114.7(17) . . ?
C9 C8 P1 122.0(13) . . ?
C13 C8 P1 123.3(14) . . ?
C8 C9 C10 124.8(17) . . ?
C8 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
C9 C10 C11 118.7(19) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 115.2(18) . . ?
C12 C11 H11 122.4 . . ?
C10 C11 H11 122.4 . . ?
C13 C12 C11 122.9(18) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C8 122.3(19) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C15 C14 C19 117.4(17) . . ?
C15 C14 P1 122.2(12) . . ?
C19 C14 P1 120.0(12) . . ?
C16 C15 C14 121.7(18) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 120.3(19) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.4(19) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.1(19) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 121.1(18) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C25 123.9(18) . . ?
C21 C20 P2 116.3(14) . . ?
C25 C20 P2 119.7(14) . . ?
C20 C21 C22 120.0(17) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 111.5(18) . . ?
C23 C22 H22 124.2 . . ?
C21 C22 H22 124.2 . . ?
C24 C23 C22 128(2) . . ?
C24 C23 H23 116.2 . . ?
C22 C23 H23 116.2 . . ?
C23 C24 C25 121.7(19) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C20 114.9(18) . . ?
C24 C25 H25 122.5 . . ?
C20 C25 H25 122.5 . . ?
C27 C26 C31 117.7(17) . . ?
C27 C26 P2 117.0(13) . . ?
C31 C26 P2 125.1(13) . . ?
C28 C27 C26 128.1(18) . . ?
C28 C27 H27 116.0 . . ?
C26 C27 H27 116.0 . . ?
C27 C28 C29 109.5(19) . . ?
C27 C28 H28 125.2 . . ?
C29 C28 H28 125.2 . . ?
C28 C29 C30 128(2) . . ?
C28 C29 H29 116.0 . . ?
C30 C29 H29 116.0 . . ?
C29 C30 C31 117.0(19) . . ?
C29 C30 H30 121.5 . . ?
C31 C30 H30 121.5 . . ?
C26 C31 C30 119.1(18) . . ?
C26 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N3 C32 C33 125.1(16) . . ?
N3 C32 H32 117.4 . . ?
C33 C32 H32 117.4 . . ?
C34 C33 C32 118.1(17) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C33 C34 C35 119.0(15) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 119.2(15) . . ?
C34 C35 C42 124.8(15) . . ?
C36 C35 C42 116.0(15) . . ?
N3 C36 C37 119.8(14) . . ?
N3 C36 C35 119.6(14) . . ?
C37 C36 C35 120.7(14) . . ?
N4 C37 C38 125.2(15) . . ?
N4 C37 C36 116.0(14) . . ?
C38 C37 C36 118.8(15) . . ?
C37 C38 C43 119.9(16) . . ?
C37 C38 C39 116.8(16) . . ?
C43 C38 C39 123.1(16) . . ?
C40 C39 C38 120.5(16) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 117.5(17) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 H40 121.3 . . ?
N4 C41 C40 123.0(16) . . ?
N4 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
C43 C42 C35 122.6(17) . . ?
C43 C42 H42 118.7 . . ?
C35 C42 H42 118.7 . . ?
C42 C43 C38 122.0(17) . . ?
C42 C43 H43 119.0 . . ?
C38 C43 H43 119.0 . . ?
N5 C44 P3 117.6(14) . . ?
N5 C44 H44A 107.9 . . ?
P3 C44 H44A 107.9 . . ?
N5 C44 H44B 107.9 . . ?
P3 C44 H44B 107.9 . . ?
H44A C44 H44B 107.2 . . ?
N5 C45 P4 106.5(16) . . ?
N5 C45 H45A 113.1 . . ?
P4 C45 H45A 112.9 . . ?
N5 C45 H45B 107.1 . . ?
P4 C45 H45B 108.6 . . ?
H45A C45 H45B 108.5 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
N6 C50 C49 120.0 . . ?
N6 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C46 N6 C50 120.0 . . ?
N6 C46 C47 120.0 . . ?
N6 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 N5 125.7(12) . . ?
C46 C47 N5 114.2(12) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C52 C51 C56 118(2) . . ?
C52 C51 P3 118.9(16) . . ?
C56 C51 P3 122.1(17) . . ?
C51 C52 C53 126(2) . . ?
C51 C52 H52 117.1 . . ?
C53 C52 H52 117.1 . . ?
C54 C53 C52 111(2) . . ?
C54 C53 H53 124.5 . . ?
C52 C53 H53 124.5 . . ?
C55 C54 C53 127(2) . . ?
C55 C54 H54 116.4 . . ?
C53 C54 H54 116.4 . . ?
C54 C55 C56 118(2) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 H55 120.9 . . ?
C51 C56 C55 119(2) . . ?
C51 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C62 C57 C58 120(2) . . ?
C62 C57 P3 118.8(14) . . ?
C58 C57 P3 121.3(16) . . ?
C59 C58 C57 113(2) . . ?
C59 C58 H58 123.7 . . ?
C57 C58 H58 123.7 . . ?
C58 C59 C60 131(2) . . ?
C58 C59 H59 114.4 . . ?
C60 C59 H59 114.4 . . ?
C61 C60 C59 110(2) . . ?
C61 C60 H60 124.8 . . ?
C59 C60 H60 124.8 . . ?
C62 C61 C60 122(2) . . ?
C62 C61 H61 118.8 . . ?
C60 C61 H61 118.8 . . ?
C61 C62 C57 122(2) . . ?
C61 C62 H62 118.8 . . ?
C57 C62 H62 118.8 . . ?
C68 C63 C64 120.0 . . ?
C68 C63 P4 123.1(11) . . ?
C64 C63 P4 116.9(11) . . ?
C63 C68 C67 120.0 . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C70 C69 C74 120(2) . . ?
C70 C69 P4 113.2(15) . . ?
C74 C69 P4 125.4(15) . . ?
C69 C70 C71 119(2) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C70 C71 C72 120(2) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C73 121(2) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C72 C73 C74 118(2) . . ?
C72 C73 H73 121.0 . . ?
C74 C73 H73 121.0 . . ?
C69 C74 C73 120(2) . . ?
C69 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
N7 C75 C76 128(2) . . ?
N7 C75 H75 116.0 . . ?
C76 C75 H75 116.0 . . ?
C77 C76 C75 112(2) . . ?
C77 C76 H76 123.9 . . ?
C75 C76 H76 123.9 . . ?
C78 C77 C76 124.5(19) . . ?
C78 C77 H77 117.8 . . ?
C76 C77 H77 117.8 . . ?
C77 C78 C85 122.8(18) . . ?
C77 C78 C79 120(2) . . ?
C85 C78 C79 117(2) . . ?
C80 C79 N7 118.0(16) . . ?
C80 C79 C78 121(2) . . ?
N7 C79 C78 121(2) . . ?
C79 C80 N8 120.6(19) . . ?
C79 C80 C81 124.5(18) . . ?
N8 C80 C81 115(2) . . ?
C82 C81 C86 129(2) . . ?
C82 C81 C80 117.6(19) . . ?
C86 C81 C80 113(2) . . ?
C81 C82 C83 130(3) . . ?
C81 C82 H82 114.9 . . ?
C83 C82 H82 114.9 . . ?
C82 C83 C84 113(2) . . ?
C82 C83 H83 123.3 . . ?
C84 C83 H83 123.3 . . ?
N8 C84 C83 123.3(19) . . ?
N8 C84 H84 118.4 . . ?
C83 C84 H84 118.4 . . ?
C86 C85 C78 121.7(17) . . ?
C86 C85 H85 119.1 . . ?
C78 C85 H85 119.1 . . ?
C85 C86 C81 123(2) . . ?
C85 C86 H86 118.6 . . ?
C81 C86 H86 118.6 . . ?
F3 C87 F1 109.8(11) . . ?
F3 C87 F2 105.2(12) . . ?
F1 C87 F2 106.2(11) . . ?
F3 C87 S1 109.3(13) . . ?
F1 C87 S1 115.1(12) . . ?
F2 C87 S1 110.9(13) . . ?
F4 C88 F6 110(2) . . ?
F4 C88 F5 113(2) . . ?
F6 C88 F5 100(2) . . ?
F4 C88 S2 114.5(19) . . ?
F6 C88 S2 112.8(19) . . ?
F5 C88 S2 105.4(16) . . ?
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 N4 2.026(13) . ?
Cu1 N3 2.038(11) . ?
Cu1 P1 2.212(4) . ?
Cu1 P2 2.228(5) . ?
Cu2 N7 1.991(14) . ?
Cu2 N8 2.063(17) . ?
Cu2 P3 2.216(5) . ?
Cu2 P4 2.227(6) . ?
F1 C87 1.320(10) . ?
F2 C87 1.329(10) . ?
F3 C87 1.318(10) . ?
F4 C88 1.26(3) . ?
F5 C88 1.38(3) . ?
F6 C88 1.30(3) . ?
N1 C4 1.367(19) . ?
N1 C2 1.436(19) . ?
N1 C1 1.470(19) . ?
N2 C7 1.24(2) . ?
N2 C3 1.336(19) . ?
N3 C32 1.256(18) . ?
N3 C36 1.357(17) . ?
N4 C37 1.331(19) . ?
N4 C41 1.385(19) . ?
N5 C44 1.42(2) . ?
N5 C47 1.434(19) . ?
N5 C45 1.46(2) . ?
N7 C75 1.31(2) . ?
N7 C79 1.35(2) . ?
N8 C84 1.29(2) . ?
N8 C80 1.40(2) . ?
O1 S1 1.277(17) . ?
O2 S1 1.32(2) . ?
O3 S1 1.30(2) . ?
O4 S2 1.399(17) . ?
O5 S2 1.303(17) . ?
O6 S2 1.448(18) . ?
P1 C8 1.739(17) . ?
P1 C14 1.779(17) . ?
P1 C1 1.852(16) . ?
P2 C26 1.770(17) . ?
P2 C20 1.836(18) . ?
P2 C2 1.859(16) . ?
P3 C57 1.72(2) . ?
P3 C44 1.795(19) . ?
P3 C51 1.80(2) . ?
P4 C69 1.75(2) . ?
P4 C63 1.756(13) . ?
P4 C45 1.86(2) . ?
S1 C87 1.762(10) . ?
S2 C88 1.800(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.35(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C5 C89 1.41(2) . ?
C5 H5 0.9300 . ?
C89 C7 1.36(3) . ?
C89 H89 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.36(2) . ?
C8 C13 1.38(2) . ?
C9 C10 1.40(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.42(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.386(9) . ?
C14 C19 1.394(9) . ?
C15 C16 1.384(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.36(2) . ?
C20 C25 1.38(2) . ?
C21 C22 1.46(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.32(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.382(9) . ?
C26 C31 1.387(10) . ?
C27 C28 1.381(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.41(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.33(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.39(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.41(2) . ?
C35 C42 1.44(2) . ?
C36 C37 1.40(2) . ?
C37 C38 1.38(2) . ?
C38 C43 1.39(2) . ?
C38 C39 1.41(2) . ?
C39 C40 1.39(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.39(2) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.27(2) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C49 C50 1.3900 . ?
C49 C48 1.3900 . ?
C49 H49 0.9300 . ?
C50 N6 1.3900 . ?
C50 H50 0.9300 . ?
N6 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C51 C52 1.32(3) . ?
C51 C56 1.378(10) . ?
C52 C53 1.39(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.383(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.29(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.39(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.382(10) . ?
C57 C58 1.394(10) . ?
C58 C59 1.386(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.400(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.375(10) . ?
C60 H60 0.9300 . ?
C61 C62 1.372(10) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C68 1.3900 . ?
C63 C64 1.3900 . ?
C68 C67 1.3900 . ?
C68 H68 0.9300 . ?
C67 C66 1.3900 . ?
C67 H67 0.9300 . ?
C66 C65 1.3900 . ?
C66 H66 0.9300 . ?
C65 C64 1.3900 . ?
C65 H65 0.9300 . ?
C64 H64 0.9300 . ?
C69 C70 1.379(10) . ?
C69 C74 1.381(10) . ?
C70 C71 1.381(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.386(10) . ?
C71 H71 0.9300 . ?
C72 C73 1.389(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.396(10) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.38(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.38(3) . ?
C76 H76 0.9300 . ?
C77 C78 1.22(3) . ?
C77 H77 0.9300 . ?
C78 C85 1.40(3) . ?
C78 C79 1.41(2) . ?
C79 C80 1.33(3) . ?
C80 C81 1.46(3) . ?
C81 C82 1.24(3) . ?
C81 C86 1.40(2) . ?
C82 C83 1.30(3) . ?
C82 H82 0.9300 . ?
C83 C84 1.40(3) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.38(3) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
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
C4 N1 C1 P1 -97.4(14) . . . . ?
C2 N1 C1 P1 91.1(14) . . . . ?
C8 P1 C1 N1 79.0(11) . . . . ?
C14 P1 C1 N1 -170.3(10) . . . . ?
Cu1 P1 C1 N1 -49.7(10) . . . . ?
C4 N1 C2 P2 101.4(15) . . . . ?
C1 N1 C2 P2 -87.2(15) . . . . ?
C26 P2 C2 N1 170.5(12) . . . . ?
C20 P2 C2 N1 -80.5(13) . . . . ?
Cu1 P2 C2 N1 46.3(12) . . . . ?
C7 N2 C3 C4 1(3) . . . . ?
N2 C3 C4 C5 0(3) . . . . ?
N2 C3 C4 N1 -177.5(16) . . . . ?
C2 N1 C4 C3 167.1(16) . . . . ?
C1 N1 C4 C3 -4(2) . . . . ?
C2 N1 C4 C5 -10(2) . . . . ?
C1 N1 C4 C5 178.5(15) . . . . ?
C3 C4 C5 C89 0(3) . . . . ?
N1 C4 C5 C89 177.5(16) . . . . ?
C4 C5 C89 C7 0(3) . . . . ?
C3 N2 C7 C89 -2(3) . . . . ?
C5 C89 C7 N2 1(3) . . . . ?
C14 P1 C8 C9 132.6(15) . . . . ?
C1 P1 C8 C9 -121.0(16) . . . . ?
Cu1 P1 C8 C9 -2.2(18) . . . . ?
C14 P1 C8 C13 -46.3(17) . . . . ?
C1 P1 C8 C13 60.2(17) . . . . ?
Cu1 P1 C8 C13 178.9(13) . . . . ?
C13 C8 C9 C10 -9(3) . . . . ?
P1 C8 C9 C10 171.8(15) . . . . ?
C8 C9 C10 C11 10(3) . . . . ?
C9 C10 C11 C12 -9(3) . . . . ?
C10 C11 C12 C13 9(3) . . . . ?
C11 C12 C13 C8 -9(3) . . . . ?
C9 C8 C13 C12 8(3) . . . . ?
P1 C8 C13 C12 -173.1(15) . . . . ?
C8 P1 C14 C15 -23.3(17) . . . . ?
C1 P1 C14 C15 -130.5(15) . . . . ?
Cu1 P1 C14 C15 114.9(14) . . . . ?
C8 P1 C14 C19 164.5(14) . . . . ?
C1 P1 C14 C19 57.4(16) . . . . ?
Cu1 P1 C14 C19 -57.3(16) . . . . ?
C19 C14 C15 C16 2(3) . . . . ?
P1 C14 C15 C16 -170.5(14) . . . . ?
C14 C15 C16 C17 -3(3) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
C15 C14 C19 C18 -1(3) . . . . ?
P1 C14 C19 C18 171.6(14) . . . . ?
C17 C18 C19 C14 1(3) . . . . ?
C26 P2 C20 C21 -148.3(14) . . . . ?
C2 P2 C20 C21 104.1(15) . . . . ?
Cu1 P2 C20 C21 -16.7(17) . . . . ?
C26 P2 C20 C25 27.6(17) . . . . ?
C2 P2 C20 C25 -80.0(16) . . . . ?
Cu1 P2 C20 C25 159.3(13) . . . . ?
C25 C20 C21 C22 3(3) . . . . ?
P2 C20 C21 C22 179.1(14) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C23 C24 C25 -3(4) . . . . ?
C23 C24 C25 C20 7(3) . . . . ?
C21 C20 C25 C24 -7(3) . . . . ?
P2 C20 C25 C24 177.0(14) . . . . ?
C20 P2 C26 C27 85.3(16) . . . . ?
C2 P2 C26 C27 -166.5(15) . . . . ?
Cu1 P2 C26 C27 -47.3(17) . . . . ?
C20 P2 C26 C31 -89.8(19) . . . . ?
C2 P2 C26 C31 18(2) . . . . ?
Cu1 P2 C26 C31 137.5(16) . . . . ?
C31 C26 C27 C28 1(3) . . . . ?
P2 C26 C27 C28 -174.6(17) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 -6(3) . . . . ?
C28 C29 C30 C31 10(4) . . . . ?
C27 C26 C31 C30 3(3) . . . . ?
P2 C26 C31 C30 178.2(16) . . . . ?
C29 C30 C31 C26 -8(3) . . . . ?
C36 N3 C32 C33 5(3) . . . . ?
Cu1 N3 C32 C33 -178.6(12) . . . . ?
N3 C32 C33 C34 -4(3) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C33 C34 C35 C42 -179.3(18) . . . . ?
C32 N3 C36 C37 175.9(16) . . . . ?
Cu1 N3 C36 C37 -1(2) . . . . ?
C32 N3 C36 C35 -3(2) . . . . ?
Cu1 N3 C36 C35 179.9(13) . . . . ?
C34 C35 C36 N3 1(3) . . . . ?
C42 C35 C36 N3 179.9(16) . . . . ?
C34 C35 C36 C37 -178.4(17) . . . . ?
C42 C35 C36 C37 1(3) . . . . ?
C41 N4 C37 C38 -2(3) . . . . ?
Cu1 N4 C37 C38 -177.1(15) . . . . ?
C41 N4 C37 C36 179.3(16) . . . . ?
Cu1 N4 C37 C36 4(2) . . . . ?
N3 C36 C37 N4 -2(3) . . . . ?
C35 C36 C37 N4 176.8(16) . . . . ?
N3 C36 C37 C38 179.2(16) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
N4 C37 C38 C43 -176.9(17) . . . . ?
C36 C37 C38 C43 2(3) . . . . ?
N4 C37 C38 C39 -2(3) . . . . ?
C36 C37 C38 C39 176.3(17) . . . . ?
C37 C38 C39 C40 6(3) . . . . ?
C43 C38 C39 C40 -179.1(19) . . . . ?
C38 C39 C40 C41 -6(3) . . . . ?
C37 N4 C41 C40 3(3) . . . . ?
Cu1 N4 C41 C40 176.4(14) . . . . ?
C39 C40 C41 N4 2(3) . . . . ?
C34 C35 C42 C43 180(2) . . . . ?
C36 C35 C42 C43 0(3) . . . . ?
C35 C42 C43 C38 0(3) . . . . ?
C37 C38 C43 C42 0(3) . . . . ?
C39 C38 C43 C42 -175(2) . . . . ?
C47 N5 C44 P3 114.3(19) . . . . ?
C45 N5 C44 P3 -82(2) . . . . ?
C57 P3 C44 N5 -86.3(19) . . . . ?
C51 P3 C44 N5 165.9(18) . . . . ?
Cu2 P3 C44 N5 41(2) . . . . ?
C44 N5 C45 P4 89.0(19) . . . . ?
C47 N5 C45 P4 -107.4(17) . . . . ?
C69 P4 C45 N5 172.7(13) . . . . ?
C63 P4 C45 N5 69.7(14) . . . . ?
Cu2 P4 C45 N5 -56.1(13) . . . . ?
C48 C49 C50 N6 0.0 . . . . ?
C49 C50 N6 C46 0.0 . . . . ?
C50 N6 C46 C47 0.0 . . . . ?
N6 C46 C47 C48 0.0 . . . . ?
N6 C46 C47 N5 176.5(15) . . . . ?
C44 N5 C47 C48 148.3(17) . . . . ?
C45 N5 C47 C48 -15(2) . . . . ?
C44 N5 C47 C46 -28(2) . . . . ?
C45 N5 C47 C46 169.1(15) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
N5 C47 C48 C49 -176.1(17) . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C57 P3 C51 C52 -166.4(16) . . . . ?
C44 P3 C51 C52 -60.1(18) . . . . ?
Cu2 P3 C51 C52 57.8(18) . . . . ?
C57 P3 C51 C56 22.5(17) . . . . ?
C44 P3 C51 C56 128.8(17) . . . . ?
Cu2 P3 C51 C56 -113.3(15) . . . . ?
C56 C51 C52 C53 -7(3) . . . . ?
P3 C51 C52 C53 -178.2(14) . . . . ?
C51 C52 C53 C54 2(3) . . . . ?
C52 C53 C54 C55 7(3) . . . . ?
C53 C54 C55 C56 -10(4) . . . . ?
C52 C51 C56 C55 3(3) . . . . ?
P3 C51 C56 C55 174.2(14) . . . . ?
C54 C55 C56 C51 5(3) . . . . ?
C44 P3 C57 C62 126.1(16) . . . . ?
C51 P3 C57 C62 -127.4(16) . . . . ?
Cu2 P3 C57 C62 7.4(19) . . . . ?
C44 P3 C57 C58 -50.3(18) . . . . ?
C51 P3 C57 C58 56.1(18) . . . . ?
Cu2 P3 C57 C58 -169.1(13) . . . . ?
C62 C57 C58 C59 4(3) . . . . ?
P3 C57 C58 C59 -179.6(16) . . . . ?
C57 C58 C59 C60 -7(4) . . . . ?
C58 C59 C60 C61 10(3) . . . . ?
C59 C60 C61 C62 -11(3) . . . . ?
C60 C61 C62 C57 11(3) . . . . ?
C58 C57 C62 C61 -6(3) . . . . ?
P3 C57 C62 C61 177.2(17) . . . . ?
C69 P4 C63 C68 -28.0(10) . . . . ?
C45 P4 C63 C68 77.2(11) . . . . ?
Cu2 P4 C63 C68 -164.4(6) . . . . ?
C69 P4 C63 C64 149.9(9) . . . . ?
C45 P4 C63 C64 -104.9(10) . . . . ?
Cu2 P4 C63 C64 13.6(9) . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
P4 C63 C68 C67 177.9(11) . . . . ?
C63 C68 C67 C66 0.0 . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
P4 C63 C64 C65 -178.0(10) . . . . ?
C63 P4 C69 C70 -87.3(18) . . . . ?
C45 P4 C69 C70 166.0(17) . . . . ?
Cu2 P4 C69 C70 46(2) . . . . ?
C63 P4 C69 C74 104(2) . . . . ?
C45 P4 C69 C74 -3(2) . . . . ?
Cu2 P4 C69 C74 -122.9(19) . . . . ?
C74 C69 C70 C71 -11(3) . . . . ?
P4 C69 C70 C71 179.8(17) . . . . ?
C69 C70 C71 C72 3(3) . . . . ?
C70 C71 C72 C73 5(4) . . . . ?
C71 C72 C73 C74 -6(4) . . . . ?
C70 C69 C74 C73 10(4) . . . . ?
P4 C69 C74 C73 178.3(18) . . . . ?
C72 C73 C74 C69 -2(4) . . . . ?
C79 N7 C75 C76 6(3) . . . . ?
Cu2 N7 C75 C76 -175.3(15) . . . . ?
N7 C75 C76 C77 -6(3) . . . . ?
C75 C76 C77 C78 6(3) . . . . ?
C76 C77 C78 C85 -178.1(19) . . . . ?
C76 C77 C78 C79 -6(4) . . . . ?
C75 N7 C79 C80 178.4(18) . . . . ?
Cu2 N7 C79 C80 -1(2) . . . . ?
C75 N7 C79 C78 -5(3) . . . . ?
Cu2 N7 C79 C78 175.7(14) . . . . ?
C77 C78 C79 C80 -178(2) . . . . ?
C85 C78 C79 C80 -5(3) . . . . ?
C77 C78 C79 N7 6(3) . . . . ?
C85 C78 C79 N7 178.0(17) . . . . ?
N7 C79 C80 N8 -1(3) . . . . ?
C78 C79 C80 N8 -177.5(16) . . . . ?
N7 C79 C80 C81 -179.5(17) . . . . ?
C78 C79 C80 C81 4(3) . . . . ?
C84 N8 C80 C79 178.1(19) . . . . ?
Cu2 N8 C80 C79 2(2) . . . . ?
C84 N8 C80 C81 -3(3) . . . . ?
Cu2 N8 C80 C81 -179.1(13) . . . . ?
C79 C80 C81 C82 177(2) . . . . ?
N8 C80 C81 C82 -2(3) . . . . ?
C79 C80 C81 C86 -3(3) . . . . ?
N8 C80 C81 C86 178.0(16) . . . . ?
C86 C81 C82 C83 -176(2) . . . . ?
C80 C81 C82 C83 3(4) . . . . ?
C81 C82 C83 C84 0(4) . . . . ?
C80 N8 C84 C83 7(3) . . . . ?
Cu2 N8 C84 C83 -178.1(14) . . . . ?
C82 C83 C84 N8 -6(3) . . . . ?
C77 C78 C85 C86 179(2) . . . . ?
C79 C78 C85 C86 7(3) . . . . ?
C78 C85 C86 C81 -7(3) . . . . ?
C82 C81 C86 C85 -175(2) . . . . ?
C80 C81 C86 C85 5(3) . . . . ?
O1 S1 C87 F3 37.3(17) . . . . ?
O3 S1 C87 F3 173.0(15) . . . . ?
O2 S1 C87 F3 -94.4(16) . . . . ?
O1 S1 C87 F1 161.3(15) . . . . ?
O3 S1 C87 F1 -63.0(17) . . . . ?
O2 S1 C87 F1 29.6(18) . . . . ?
O1 S1 C87 F2 -78.1(16) . . . . ?
O3 S1 C87 F2 57.5(16) . . . . ?
O2 S1 C87 F2 150.1(15) . . . . ?
O5 S2 C88 F4 -56(3) . . . . ?
O4 S2 C88 F4 -169(2) . . . . ?
O6 S2 C88 F4 71(3) . . . . ?
O5 S2 C88 F6 72(2) . . . . ?
O4 S2 C88 F6 -42(2) . . . . ?
O6 S2 C88 F6 -162(2) . . . . ?
O5 S2 C88 F5 179(2) . . . . ?
O4 S2 C88 F5 66(2) . . . . ?
O6 S2 C88 F5 -54(2) . . . . ?
