#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/10/4331013.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_4331013
loop_
_publ_author_name
'Aline Arnold'
'Christian Limberg'
'Ramona Metzinger'
_publ_contact_author_address
;
      Institut fuer Chemie
      Humboldt Universitaet zu Berlin
      Brook-Taylor-Str. 2
      12489 Berlin
      Germany
;
_publ_contact_author_email       ramona.metzinger@chemie.hu-berlin.de
_publ_contact_author_fax         0049-30-20936966
_publ_contact_author_name        'Ramona Metzinger'
_publ_contact_author_phone       0049-30-20937391
_publ_section_title
;
 Chiral Tripodal Ligand Containing Three N-Heterocyclic Donor Functions
 and Its Copper Complexes: Crystallization of [LCuI]22+/[L2CuII]2+
 Stereoisomers and Tyrosinase Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12210
_journal_page_last               12217
_journal_paper_doi               10.1021/ic301391s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C58 H54 Cu2 N12 O4, 2(C F3 O3 S)'
_chemical_formula_sum            'C60 H54 Cu2 F6 N12 O10 S2'
_chemical_formula_weight         1408.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.018(4)
_cell_angle_beta                 94.906(3)
_cell_angle_gamma                105.248(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6320(3)
_cell_length_b                   13.2020(7)
_cell_length_c                   31.5000(13)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.18
_cell_volume                     3048.2(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'PLATON, 1990'
_computing_publication_material  'PLATON, 1990'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       'ω-rotation,ω-incr.=1°,319 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1322
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            37993
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       needle
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.893
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         11309
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1161P)²+8.9456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                8073
_reflns_number_total             11309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301391s_si_001_7.cif
_cod_data_source_block           c:\stoe\1\aa334r_complex6
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4331013
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2013(8) -0.6771(5) 0.51382(19) 0.0280(12) Uani 1 1 d . . .
C2 C -0.2726(7) -0.7546(5) 0.48128(18) 0.0269(12) Uani 1 1 d . . .
C3 C -0.3255(8) -0.8601(5) 0.4922(2) 0.0312(13) Uani 1 1 d . . .
H3A H -0.3710 -0.9132 0.4702 0.037 Uiso 1 1 calc R . .
C4 C -0.3128(8) -0.8886(5) 0.5342(2) 0.0347(14) Uani 1 1 d . . .
H4A H -0.3484 -0.9604 0.5411 0.042 Uiso 1 1 calc R . .
C5 C -0.2474(8) -0.8106(5) 0.5660(2) 0.0344(14) Uani 1 1 d . . .
H5A H -0.2403 -0.8292 0.5950 0.041 Uiso 1 1 calc R . .
C6 C -0.1921(8) -0.7054(5) 0.55586(19) 0.0302(13) Uani 1 1 d . . .
H6A H -0.1477 -0.6528 0.5780 0.036 Uiso 1 1 calc R . .
C7 C -0.2697(7) -0.7270(5) 0.43653(19) 0.0264(12) Uani 1 1 d . . .
C8 C -0.3935(8) -0.7672(5) 0.40154(19) 0.0292(13) Uani 1 1 d . . .
C9 C -0.1431(8) -0.6583(5) 0.38047(19) 0.0275(12) Uani 1 1 d . . .
C10 C -0.3908(8) -0.7427(5) 0.32194(18) 0.0315(13) Uani 1 1 d . . .
H10A H -0.5216 -0.7479 0.3211 0.038 Uiso 1 1 calc R . .
H10B H -0.3736 -0.8090 0.3110 0.038 Uiso 1 1 calc R . .
H10C H -0.3326 -0.6853 0.3043 0.038 Uiso 1 1 calc R . .
C11 C -0.5805(7) -0.8322(5) 0.40076(18) 0.0271(12) Uani 1 1 d . . .
C12 C -0.6534(8) -0.9208(5) 0.3731(2) 0.0332(14) Uani 1 1 d . . .
H12A H -0.5797 -0.9419 0.3537 0.040 Uiso 1 1 calc R . .
C13 C -0.8327(9) -0.9770(5) 0.3744(2) 0.0360(15) Uani 1 1 d . . .
H13A H -0.8826 -1.0358 0.3552 0.043 Uiso 1 1 calc R . .
C14 C -0.9406(8) -0.9499(5) 0.4030(2) 0.0352(15) Uani 1 1 d . . .
H14A H -1.0639 -0.9896 0.4032 0.042 Uiso 1 1 calc R . .
C15 C -0.8698(8) -0.8646(5) 0.4314(2) 0.0349(14) Uani 1 1 d . . .
H15A H -0.9427 -0.8472 0.4519 0.042 Uiso 1 1 calc R . .
C16 C -0.6919(8) -0.8052(5) 0.4297(2) 0.0321(13) Uani 1 1 d . . .
H16A H -0.6447 -0.7452 0.4484 0.038 Uiso 1 1 calc R . .
C17 C 0.1858(8) -0.5579(5) 0.37636(18) 0.0281(13) Uani 1 1 d . . .
C18 C 0.4059(8) -0.4972(5) 0.4264(2) 0.0324(14) Uani 1 1 d . . .
H18A H 0.4697 -0.4758 0.4537 0.039 Uiso 1 1 calc R . .
C19 C 0.4826(8) -0.4954(5) 0.3891(2) 0.0344(14) Uani 1 1 d . . .
H19A H 0.6091 -0.4725 0.3855 0.041 Uiso 1 1 calc R . .
C20 C 0.3717(9) -0.5332(6) 0.3120(2) 0.0359(14) Uani 1 1 d . . .
H20C H 0.5026 -0.5130 0.3086 0.043 Uiso 1 1 calc R . .
H20B H 0.3142 -0.4830 0.2978 0.043 Uiso 1 1 calc R . .
H20A H 0.3166 -0.6038 0.2991 0.043 Uiso 1 1 calc R . .
C21 C -0.0012(8) -0.6025(5) 0.35152(17) 0.0252(12) Uani 1 1 d . . .
C22 C 0.0525(9) -0.7685(5) 0.3308(2) 0.0333(14) Uani 1 1 d . . .
H22C H 0.0776 -0.8062 0.3059 0.040 Uiso 1 1 calc R . .
H22B H -0.0516 -0.8129 0.3438 0.040 Uiso 1 1 calc R . .
H22A H 0.1599 -0.7515 0.3517 0.040 Uiso 1 1 calc R . .
C23 C -0.0537(7) -0.5099(5) 0.32906(19) 0.0275(12) Uani 1 1 d . . .
C24 C -0.0664(9) -0.5034(6) 0.2853(2) 0.0381(15) Uani 1 1 d . . .
H24A H -0.0506 -0.5584 0.2674 0.046 Uiso 1 1 calc R . .
C25 C -0.1030(10) -0.4139(6) 0.2682(2) 0.0431(17) Uani 1 1 d . . .
H25A H -0.1123 -0.4066 0.2382 0.052 Uiso 1 1 calc R . .
C26 C -0.1258(9) -0.3358(5) 0.2953(2) 0.0387(15) Uani 1 1 d . . .
H26A H -0.1511 -0.2740 0.2843 0.046 Uiso 1 1 calc R . .
C27 C -0.1105(8) -0.3498(5) 0.3389(2) 0.0359(15) Uani 1 1 d . . .
H27A H -0.1246 -0.2959 0.3576 0.043 Uiso 1 1 calc R . .
C28 C -0.5497(10) -0.1781(7) 0.3051(3) 0.0514(19) Uani 1 1 d D . .
C29 C -0.5758(11) -0.6553(8) 0.2019(2) 0.067(3) Uani 1 1 d D . .
C30 C -0.9008(8) 0.0017(5) 0.0741(2) 0.0335(14) Uani 1 1 d . . .
H30A H -0.9503 0.0173 0.0470 0.040 Uiso 1 1 calc R . .
C31 C -0.9707(9) 0.0098(5) 0.1120(2) 0.0366(15) Uani 1 1 d . . .
H31A H -1.0782 0.0307 0.1162 0.044 Uiso 1 1 calc R . .
C32 C -0.7240(8) -0.0453(5) 0.1232(2) 0.0303(13) Uani 1 1 d . . .
C33 C -0.5666(8) -0.0792(5) 0.14712(18) 0.0284(13) Uani 1 1 d . . .
C34 C -0.4242(8) 0.0211(5) 0.16571(19) 0.0298(13) Uani 1 1 d . . .
C35 C -0.3757(8) 0.0396(5) 0.2087(2) 0.0351(14) Uani 1 1 d . . .
H35A H -0.4292 -0.0095 0.2286 0.042 Uiso 1 1 calc R . .
C36 C -0.2454(9) 0.1329(6) 0.2222(2) 0.0394(16) Uani 1 1 d . . .
H36A H -0.2073 0.1480 0.2517 0.047 Uiso 1 1 calc R . .
C37 C -0.1735(9) 0.2022(5) 0.1924(2) 0.0350(14) Uani 1 1 d . . .
H37A H -0.0856 0.2665 0.2008 0.042 Uiso 1 1 calc R . .
C38 C -0.2315(9) 0.1767(5) 0.1500(2) 0.0377(15) Uani 1 1 d . . .
H38A H -0.1817 0.2255 0.1295 0.045 Uiso 1 1 calc R . .
C39 C -0.8747(9) -0.0089(6) 0.1890(2) 0.0397(15) Uani 1 1 d . . .
H39A H -0.8995 -0.0788 0.2009 0.048 Uiso 1 1 calc R . .
H39B H -0.9759 0.0219 0.1932 0.048 Uiso 1 1 calc R . .
H39C H -0.7615 0.0362 0.2034 0.048 Uiso 1 1 calc R . .
C40 C -0.7558(8) -0.2388(5) 0.1737(2) 0.0349(14) Uani 1 1 d . . .
H40C H -0.7953 -0.2699 0.2004 0.042 Uiso 1 1 calc R . .
H40B H -0.6969 -0.2849 0.1588 0.042 Uiso 1 1 calc R . .
H40A H -0.8619 -0.2307 0.1556 0.042 Uiso 1 1 calc R . .
C41 C -0.3106(8) -0.2173(5) 0.17693(18) 0.0324(14) Uani 1 1 d . . .
H41C H -0.1885 -0.2289 0.1783 0.039 Uiso 1 1 calc R . .
H41B H -0.3959 -0.2784 0.1877 0.039 Uiso 1 1 calc R . .
H41A H -0.3068 -0.1545 0.1944 0.039 Uiso 1 1 calc R . .
C42 C -0.4807(8) -0.1427(5) 0.11795(19) 0.0295(13) Uani 1 1 d . . .
C43 C -0.4008(8) -0.2145(5) 0.06195(18) 0.0274(12) Uani 1 1 d . . .
C44 C -0.3193(8) -0.2489(5) 0.09734(19) 0.0297(13) Uani 1 1 d . . .
C45 C -0.4077(8) -0.2440(5) 0.01654(19) 0.0285(13) Uani 1 1 d . . .
C46 C -0.4268(8) -0.1734(5) -0.01532(19) 0.0277(12) Uani 1 1 d . . .
C47 C -0.4438(8) -0.2072(5) -0.0581(2) 0.0312(13) Uani 1 1 d . . .
H47A H -0.4615 -0.1609 -0.0798 0.037 Uiso 1 1 calc R . .
C48 C -0.4349(9) -0.3083(5) -0.0691(2) 0.0349(14) Uani 1 1 d . . .
H48A H -0.4432 -0.3299 -0.0983 0.042 Uiso 1 1 calc R . .
C49 C -0.4140(9) -0.3775(5) -0.0377(2) 0.0364(14) Uani 1 1 d . . .
H49A H -0.4077 -0.4463 -0.0452 0.044 Uiso 1 1 calc R . .
C50 C -0.4023(8) -0.3458(5) 0.00445(19) 0.0319(13) Uani 1 1 d . . .
H50A H -0.3905 -0.3940 0.0259 0.038 Uiso 1 1 calc R . .
C51 C -0.1894(8) -0.3140(5) 0.09936(19) 0.0304(13) Uani 1 1 d . . .
C52 C -0.0440(8) -0.2873(5) 0.07391(19) 0.0308(13) Uani 1 1 d . . .
H52A H -0.0298 -0.2274 0.0569 0.037 Uiso 1 1 calc R . .
C53 C 0.0801(8) -0.3477(5) 0.0733(2) 0.0340(14) Uani 1 1 d . . .
H53A H 0.1773 -0.3301 0.0555 0.041 Uiso 1 1 calc R . .
C54 C 0.0613(9) -0.4344(5) 0.0989(2) 0.0373(15) Uani 1 1 d . . .
H54A H 0.1469 -0.4752 0.0990 0.045 Uiso 1 1 calc R . .
C55 C -0.0817(9) -0.4607(5) 0.1240(2) 0.0347(14) Uani 1 1 d . . .
H55A H -0.0936 -0.5197 0.1415 0.042 Uiso 1 1 calc R . .
C56 C -0.2096(9) -0.4021(5) 0.1243(2) 0.0333(14) Uani 1 1 d . . .
H56A H -0.3093 -0.4219 0.1413 0.040 Uiso 1 1 calc R . .
C57 C -0.8873(8) -0.2284(6) -0.0266(2) 0.0365(15) Uani 1 1 d . . .
C58 C -0.9404(10) -0.3314(6) -0.0482(2) 0.0436(16) Uani 1 1 d . . .
H58A H -0.8312 -0.3512 -0.0554 0.065 Uiso 1 1 calc R . .
H58B H -1.0186 -0.3296 -0.0743 0.065 Uiso 1 1 calc R . .
H58C H -1.0074 -0.3831 -0.0293 0.065 Uiso 1 1 calc R . .
C59 C 0.2344(8) -0.7101(5) 0.5275(2) 0.0330(14) Uani 1 1 d . . .
C60 C 0.2700(12) -0.7949(7) 0.5530(3) 0.054(2) Uani 1 1 d . . .
H60A H 0.1816 -0.8613 0.5434 0.081 Uiso 1 1 calc R . .
H60B H 0.2587 -0.7799 0.5831 0.081 Uiso 1 1 calc R . .
H60C H 0.3938 -0.8005 0.5498 0.081 Uiso 1 1 calc R . .
N1 N -0.1178(6) -0.6598(4) 0.42273(15) 0.0264(10) Uani 1 1 d . . .
N2 N -0.3074(6) -0.7215(4) 0.36648(15) 0.0264(10) Uani 1 1 d . . .
N3 N 0.2205(6) -0.5353(4) 0.41810(16) 0.0284(11) Uani 1 1 d . . .
N4 N 0.3443(7) -0.5328(4) 0.35751(15) 0.0296(11) Uani 1 1 d . . .
N12 N -0.7471(7) -0.0327(4) 0.08154(16) 0.0313(11) Uani 1 1 d . . .
N11 N -0.8556(7) -0.0180(4) 0.14305(17) 0.0346(12) Uani 1 1 d . . .
N7 N -0.5001(6) -0.1474(4) 0.07581(15) 0.0274(11) Uani 1 1 d . . .
N8 N -0.3711(7) -0.2027(4) 0.13254(15) 0.0277(11) Uani 1 1 d . . .
N9 N -0.3532(7) 0.0876(4) 0.13590(17) 0.0336(12) Uani 1 1 d . . .
N10 N -0.8426(8) -0.1478(5) -0.00853(18) 0.0397(13) Uani 1 1 d . . .
N6 N 0.2121(7) -0.6435(4) 0.50654(16) 0.0334(12) Uani 1 1 d . . .
N5 N -0.0770(7) -0.4358(4) 0.35577(17) 0.0325(12) Uani 1 1 d . . .
O1 O -0.1355(5) -0.5752(3) 0.50317(12) 0.0272(9) Uani 1 1 d . . .
O2 O 0.0107(5) -0.6735(3) 0.31771(12) 0.0291(9) Uani 1 1 d . . .
O3 O -0.8203(7) -0.5634(6) 0.21581(17) 0.0629(17) Uani 1 1 d . . .
O4 O -0.599(2) -0.4710(9) 0.1746(7) 0.072(5) Uani 0.611(6) 1 d PD A 1
F1 F -0.4374(11) -0.6489(7) 0.1741(3) 0.0626(17) Uiso 0.611(6) 1 d PD A 1
F2 F -0.6904(13) -0.7375(7) 0.2247(3) 0.076(2) Uiso 0.611(6) 1 d PD A 1
O4S O -0.577(4) -0.5033(17) 0.1624(13) 0.072(5) Uani 0.389(6) 1 d PD A 2
F1S F -0.5475(18) -0.7267(10) 0.1741(4) 0.0626(17) Uiso 0.389(6) 1 d PD A 2
F2S F -0.639(2) -0.7560(10) 0.1979(5) 0.076(2) Uiso 0.389(6) 1 d PD A 2
O5 O -0.8292(9) -0.6353(5) 0.14610(17) 0.0650(17) Uani 1 1 d . . .
O6 O -0.2438(8) -0.1396(4) 0.34828(18) 0.0569(14) Uani 1 1 d . . .
O7 O -0.3383(7) 0.0084(4) 0.31784(17) 0.0491(13) Uani 1 1 d . . .
O8 O -0.2388(8) -0.1127(5) 0.27373(17) 0.0562(14) Uani 1 1 d . . .
O9 O -0.4333(6) -0.0750(3) -0.00438(13) 0.0318(9) Uani 1 1 d . . .
O10 O -0.6279(5) -0.1372(3) 0.18281(12) 0.0310(9) Uani 1 1 d . . .
F3 F -0.4615(7) -0.6156(6) 0.23415(15) 0.089(2) Uani 1 1 d . A .
F4 F -0.6434(8) -0.1798(5) 0.33787(19) 0.0887(18) Uani 1 1 d . B .
F5 F -0.5616(9) -0.2736(6) 0.2916(3) 0.077(3) Uani 0.812(15) 1 d PD B 3
F5S F -0.538(4) -0.224(3) 0.2708(9) 0.077(3) Uani 0.188(15) 1 d PD B 4
F6 F -0.6471(7) -0.1377(5) 0.27403(17) 0.0847(18) Uani 1 1 d . B .
S1 S -0.7158(2) -0.57273(15) 0.18226(5) 0.0399(4) Uani 1 1 d D A .
S2 S -0.3184(3) -0.09498(16) 0.31345(7) 0.0527(5) Uani 1 1 d . B .
Cu1 Cu 0.04718(9) -0.55356(6) 0.46095(2) 0.0260(2) Uani 1 1 d . . .
Cu2 Cu -0.58512(10) -0.05008(6) 0.03906(2) 0.0287(2) 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'
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
O1 C1 C6 121.1(5) . .
O1 C1 C2 119.1(5) . .
C6 C1 C2 119.7(6) . .
C3 C2 C1 118.8(5) . .
C3 C2 C7 120.4(5) . .
C1 C2 C7 120.3(5) . .
C4 C3 C2 121.4(6) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C3 C4 C5 119.0(6) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C4 C5 C6 120.6(6) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C1 C6 C5 120.5(6) . .
C1 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
N1 C7 C8 108.9(5) . .
N1 C7 C2 120.3(5) . .
C8 C7 C2 130.4(6) . .
C7 C8 N2 104.7(5) . .
C7 C8 C11 128.7(6) . .
N2 C8 C11 126.2(5) . .
N1 C9 N2 109.9(5) . .
N1 C9 C21 125.5(5) . .
N2 C9 C21 124.3(5) . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 118.6(6) . .
C16 C11 C8 117.8(6) . .
C12 C11 C8 123.6(5) . .
C13 C12 C11 119.5(6) . .
C13 C12 H12A 120.3 . .
C11 C12 H12A 120.3 . .
C14 C13 C12 121.4(6) . .
C14 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
C13 C14 C15 120.1(6) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C16 C15 C14 119.4(6) . .
C16 C15 H15A 120.3 . .
C14 C15 H15A 120.3 . .
C15 C16 C11 121.0(6) . .
C15 C16 H16A 119.5 . .
C11 C16 H16A 119.5 . .
N3 C17 N4 109.6(5) . .
N3 C17 C21 127.2(5) . .
N4 C17 C21 123.2(5) . .
C19 C18 N3 108.4(5) . .
C19 C18 H18A 125.8 . .
N3 C18 H18A 125.8 . .
C18 C19 N4 107.4(5) . .
C18 C19 H19A 126.3 . .
N4 C19 H19A 126.3 . .
N4 C20 H20C 109.5 . .
N4 C20 H20B 109.5 . .
H20C C20 H20B 109.5 . .
N4 C20 H20A 109.5 . .
H20C C20 H20A 109.5 . .
H20B C20 H20A 109.5 . .
O2 C21 C9 109.7(5) . .
O2 C21 C17 110.6(4) . .
C9 C21 C17 111.6(4) . .
O2 C21 C23 105.1(4) . .
C9 C21 C23 112.5(4) . .
C17 C21 C23 107.1(5) . .
O2 C22 H22C 109.5 . .
O2 C22 H22B 109.5 . .
H22C C22 H22B 109.5 . .
O2 C22 H22A 109.5 . .
H22C C22 H22A 109.5 . .
H22B C22 H22A 109.5 . .
N5 C23 C24 123.7(5) . .
N5 C23 C21 114.1(5) . .
C24 C23 C21 122.2(5) . .
C23 C24 C25 118.0(6) . .
C23 C24 H24A 121.0 . .
C25 C24 H24A 121.0 . .
C26 C25 C24 119.3(6) . .
C26 C25 H25A 120.4 . .
C24 C25 H25A 120.4 . .
C25 C26 C27 118.3(6) . .
C25 C26 H26A 120.8 . .
C27 C26 H26A 120.8 . .
N5 C27 C26 123.1(6) . .
N5 C27 H27A 118.5 . .
C26 C27 H27A 118.5 . .
F5S C28 F5 42.7(17) . .
F5S C28 F4 145.6(18) . .
F5 C28 F4 110.0(8) . .
F5S C28 F6 74.1(19) . .
F5 C28 F6 105.3(7) . .
F4 C28 F6 102.9(6) . .
F5S C28 S2 98.7(16) . .
F5 C28 S2 114.1(6) . .
F4 C28 S2 114.0(6) . .
F6 C28 S2 109.6(6) . .
F3 C29 F2S 118.7(10) . .
F3 C29 F1S 122.7(8) . .
F2S C29 F1S 48.0(9) . .
F3 C29 F1 93.5(7) . .
F2S C29 F1 95.5(10) . .
F1S C29 F1 48.9(7) . .
F3 C29 F2 96.1(7) . .
F2S C29 F2 43.1(8) . .
F1S C29 F2 90.9(9) . .
F1 C29 F2 136.0(9) . .
F3 C29 S1 114.6(7) . .
F2S C29 S1 119.5(9) . .
F1S C29 S1 117.2(7) . .
F1 C29 S1 107.8(6) . .
F2 C29 S1 106.8(6) . .
C31 C30 N12 108.5(5) . .
C31 C30 H30A 125.8 . .
N12 C30 H30A 125.8 . .
C30 C31 N11 106.8(5) . .
C30 C31 H31A 126.6 . .
N11 C31 H31A 126.6 . .
N12 C32 N11 110.3(5) . .
N12 C32 C33 126.6(5) . .
N11 C32 C33 123.0(5) . .
O10 C33 C42 110.7(5) . .
O10 C33 C32 110.2(5) . .
C42 C33 C32 111.7(5) . .
O10 C33 C34 105.5(5) . .
C42 C33 C34 110.8(5) . .
C32 C33 C34 107.7(5) . .
N9 C34 C35 123.7(6) . .
N9 C34 C33 113.7(5) . .
C35 C34 C33 122.6(6) . .
C34 C35 C36 118.1(6) . .
C34 C35 H35A 120.9 . .
C36 C35 H35A 120.9 . .
C37 C36 C35 119.0(6) . .
C37 C36 H36A 120.5 . .
C35 C36 H36A 120.5 . .
C36 C37 C38 118.5(6) . .
C36 C37 H37A 120.7 . .
C38 C37 H37A 120.7 . .
N9 C38 C37 124.0(6) . .
N9 C38 H38A 118.0 . .
C37 C38 H38A 118.0 . .
N11 C39 H39A 109.5 . .
N11 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N11 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O10 C40 H40C 109.5 . .
O10 C40 H40B 109.5 . .
H40C C40 H40B 109.5 . .
O10 C40 H40A 109.5 . .
H40C C40 H40A 109.5 . .
H40B C40 H40A 109.5 . .
N8 C41 H41C 109.5 . .
N8 C41 H41B 109.5 . .
H41C C41 H41B 109.5 . .
N8 C41 H41A 109.5 . .
H41C C41 H41A 109.5 . .
H41B C41 H41A 109.5 . .
N7 C42 N8 110.3(5) . .
N7 C42 C33 126.2(5) . .
N8 C42 C33 123.5(5) . .
C44 C43 N7 107.9(5) . .
C44 C43 C45 130.7(5) . .
N7 C43 C45 121.2(5) . .
C43 C44 N8 106.4(5) . .
C43 C44 C51 128.5(6) . .
N8 C44 C51 124.9(5) . .
C50 C45 C46 119.1(5) . .
C50 C45 C43 119.6(5) . .
C46 C45 C43 121.3(5) . .
O9 C46 C47 120.8(5) . .
O9 C46 C45 120.0(5) . .
C47 C46 C45 119.1(6) . .
C48 C47 C46 120.5(5) . .
C48 C47 H47A 119.7 . .
C46 C47 H47A 119.7 . .
C49 C48 C47 120.2(6) . .
C49 C48 H48A 119.9 . .
C47 C48 H48A 119.9 . .
C50 C49 C48 119.6(6) . .
C50 C49 H49A 120.2 . .
C48 C49 H49A 120.2 . .
C49 C50 C45 121.4(6) . .
C49 C50 H50A 119.3 . .
C45 C50 H50A 119.3 . .
C56 C51 C52 119.5(5) . .
C56 C51 C44 122.7(6) . .
C52 C51 C44 117.7(5) . .
C53 C52 C51 120.5(6) . .
C53 C52 H52A 119.7 . .
C51 C52 H52A 119.7 . .
C52 C53 C54 119.7(6) . .
C52 C53 H53A 120.2 . .
C54 C53 H53A 120.2 . .
C55 C54 C53 119.9(6) . .
C55 C54 H54A 120.1 . .
C53 C54 H54A 120.1 . .
C54 C55 C56 121.1(6) . .
C54 C55 H55A 119.4 . .
C56 C55 H55A 119.4 . .
C55 C56 C51 119.3(6) . .
C55 C56 H56A 120.4 . .
C51 C56 H56A 120.4 . .
N10 C57 C58 177.9(7) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N6 C59 C60 177.4(7) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C9 N1 C7 107.8(5) . .
C9 N1 Cu1 127.2(4) . .
C7 N1 Cu1 121.3(4) . .
C9 N2 C8 108.7(5) . .
C9 N2 C10 127.9(5) . .
C8 N2 C10 123.4(5) . .
C17 N3 C18 107.3(5) . .
C17 N3 Cu1 127.9(4) . .
C18 N3 Cu1 124.8(4) . .
C17 N4 C19 107.2(5) . .
C17 N4 C20 129.0(5) . .
C19 N4 C20 123.5(5) . .
C32 N12 C30 107.2(5) . .
C32 N12 Cu2 126.9(4) . .
C30 N12 Cu2 125.7(4) . .
C32 N11 C31 107.1(5) . .
C32 N11 C39 129.5(5) . .
C31 N11 C39 123.2(5) . .
C42 N7 C43 107.7(4) . .
C42 N7 Cu2 126.7(4) . .
C43 N7 Cu2 123.3(4) . .
C42 N8 C44 107.7(5) . .
C42 N8 C41 128.1(5) . .
C44 N8 C41 124.2(5) . .
C38 N9 C34 116.6(6) . .
C57 N10 Cu2 137.3(5) . .
C59 N6 Cu1 156.7(5) . .
C23 N5 C27 117.7(5) . .
C1 O1 Cu1 130.6(4) . 2_546
C1 O1 Cu1 114.7(3) . .
Cu1 O1 Cu1 101.58(18) 2_546 .
C21 O2 C22 115.5(4) . .
F2S F1S C29 63.3(8) . .
F1S F2S C29 68.8(9) . .
C46 O9 Cu2 121.2(4) . .
C46 O9 Cu2 130.6(4) . 2_455
Cu2 O9 Cu2 101.74(18) . 2_455
C33 O10 C40 116.3(4) . .
C28 F5S F6 56.5(12) . .
C28 F6 F5S 49.4(11) . .
O3 S1 O4S 134.9(13) . .
O3 S1 O4 109.4(7) . .
O4S S1 O4 25.6(14) . .
O3 S1 O5 111.2(4) . .
O4S S1 O5 102.8(18) . .
O4 S1 O5 118.7(10) . .
O3 S1 C29 104.5(3) . .
O4S S1 C29 95.1(13) . .
O4 S1 C29 108.5(8) . .
O5 S1 C29 103.3(4) . .
O6 S2 O7 119.7(3) . .
O6 S2 O8 111.6(3) . .
O7 S2 O8 112.5(3) . .
O6 S2 C28 102.7(4) . .
O7 S2 C28 104.7(4) . .
O8 S2 C28 103.4(4) . .
N1 Cu1 N3 87.7(2) . .
N1 Cu1 O1 158.62(17) . 2_546
N3 Cu1 O1 103.27(19) . 2_546
N1 Cu1 O1 90.42(19) . .
N3 Cu1 O1 178.08(19) . .
O1 Cu1 O1 78.42(18) 2_546 .
N1 Cu1 N6 106.26(19) . .
N3 Cu1 N6 93.49(18) . .
O1 Cu1 N6 91.53(17) 2_546 .
O1 Cu1 N6 87.35(16) . .
N1 Cu1 Cu1 127.01(15) . 2_546
N3 Cu1 Cu1 142.76(16) . 2_546
O1 Cu1 Cu1 39.50(12) 2_546 2_546
O1 Cu1 Cu1 38.92(12) . 2_546
N6 Cu1 Cu1 89.26(13) . 2_546
N7 Cu2 O9 90.39(18) . .
N7 Cu2 N12 88.9(2) . .
O9 Cu2 N12 176.7(2) . .
N7 Cu2 O9 157.23(19) . 2_455
O9 Cu2 O9 78.26(18) . 2_455
N12 Cu2 O9 103.45(19) . 2_455
N7 Cu2 N10 108.9(2) . .
O9 Cu2 N10 86.33(19) . .
N12 Cu2 N10 90.9(2) . .
O9 Cu2 N10 90.19(18) 2_455 .
N7 Cu2 Cu2 127.13(15) . 2_455
O9 Cu2 Cu2 39.53(12) . 2_455
N12 Cu2 Cu2 142.12(14) . 2_455
O9 Cu2 Cu2 38.74(12) 2_455 2_455
N10 Cu2 Cu2 87.78(14) . 2_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.365(7) .
C1 C6 1.384(8) .
C1 C2 1.403(8) .
C2 C3 1.402(8) .
C2 C7 1.463(8) .
C3 C4 1.384(9) .
C3 H3A 0.9500 .
C4 C5 1.386(9) .
C4 H4A 0.9500 .
C5 C6 1.393(9) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 N1 1.371(8) .
C7 C8 1.388(8) .
C8 N2 1.398(8) .
C8 C11 1.457(8) .
C9 N1 1.330(7) .
C9 N2 1.344(8) .
C9 C21 1.523(8) .
C10 N2 1.480(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.401(9) .
C11 C12 1.405(9) .
C12 C13 1.379(9) .
C12 H12A 0.9500 .
C13 C14 1.373(10) .
C13 H13A 0.9500 .
C14 C15 1.387(9) .
C14 H14A 0.9500 .
C15 C16 1.384(9) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 N3 1.331(8) .
C17 N4 1.358(8) .
C17 C21 1.531(8) .
C18 C19 1.354(9) .
C18 N3 1.372(8) .
C18 H18A 0.9500 .
C19 N4 1.370(8) .
C19 H19A 0.9500 .
C20 N4 1.468(8) .
C20 H20C 0.9800 .
C20 H20B 0.9800 .
C20 H20A 0.9800 .
C21 O2 1.431(7) .
C21 C23 1.548(7) .
C22 O2 1.432(7) .
C22 H22C 0.9800 .
C22 H22B 0.9800 .
C22 H22A 0.9800 .
C23 N5 1.336(8) .
C23 C24 1.379(9) .
C24 C25 1.392(9) .
C24 H24A 0.9500 .
C25 C26 1.383(10) .
C25 H25A 0.9500 .
C26 C27 1.389(9) .
C26 H26A 0.9500 .
C27 N5 1.337(8) .
C27 H27A 0.9500 .
C28 F5S 1.254(19) .
C28 F5 1.301(10) .
C28 F4 1.302(10) .
C28 F6 1.378(9) .
C28 S2 1.811(8) .
C29 F3 1.288(10) .
C29 F2S 1.289(13) .
C29 F1S 1.345(12) .
C29 F1 1.416(10) .
C29 F2 1.448(11) .
C29 S1 1.799(8) .
C30 C31 1.363(9) .
C30 N12 1.369(7) .
C30 H30A 0.9500 .
C31 N11 1.378(8) .
C31 H31A 0.9500 .
C32 N12 1.327(8) .
C32 N11 1.349(8) .
C32 C33 1.534(7) .
C33 O10 1.415(7) .
C33 C42 1.530(9) .
C33 C34 1.544(9) .
C34 N9 1.346(8) .
C34 C35 1.372(9) .
C35 C36 1.397(10) .
C35 H35A 0.9500 .
C36 C37 1.370(10) .
C36 H36A 0.9500 .
C37 C38 1.378(9) .
C37 H37A 0.9500 .
C38 N9 1.334(9) .
C38 H38A 0.9500 .
C39 N11 1.473(8) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 O10 1.444(8) .
C40 H40C 0.9800 .
C40 H40B 0.9800 .
C40 H40A 0.9800 .
C41 N8 1.467(7) .
C41 H41C 0.9800 .
C41 H41B 0.9800 .
C41 H41A 0.9800 .
C42 N7 1.321(8) .
C42 N8 1.354(7) .
C43 C44 1.373(8) .
C43 N7 1.394(7) .
C43 C45 1.469(8) .
C44 N8 1.392(8) .
C44 C51 1.471(8) .
C45 C50 1.403(9) .
C45 C46 1.406(8) .
C46 O9 1.352(7) .
C46 C47 1.396(9) .
C47 C48 1.394(9) .
C47 H47A 0.9500 .
C48 C49 1.387(9) .
C48 H48A 0.9500 .
C49 C50 1.372(9) .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
C51 C56 1.398(8) .
C51 C52 1.398(9) .
C52 C53 1.391(8) .
C52 H52A 0.9500 .
C53 C54 1.396(9) .
C53 H53A 0.9500 .
C54 C55 1.377(10) .
C54 H54A 0.9500 .
C55 C56 1.396(8) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C57 N10 1.152(9) .
C57 C58 1.451(10) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 N6 1.148(8) .
C59 C60 1.460(9) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
N1 Cu1 1.937(5) .
N3 Cu1 1.944(5) .
N12 Cu2 1.947(5) .
N7 Cu2 1.943(4) .
N10 Cu2 2.422(6) .
N6 Cu1 2.365(5) .
O1 Cu1 1.954(4) 2_546
O1 Cu1 1.978(4) .
O3 S1 1.400(5) .
O4 S1 1.442(10) .
O4S S1 1.408(14) .
F1S F2S 1.072(18) .
O5 S1 1.466(6) .
O6 S2 1.403(5) .
O7 S2 1.417(5) .
O8 S2 1.478(6) .
O9 Cu2 1.944(4) .
O9 Cu2 1.977(4) 2_455
F5S F6 1.59(3) .
Cu1 O1 1.954(4) 2_546
Cu1 Cu1 3.0471(14) 2_546
Cu2 O9 1.977(4) 2_455
Cu2 Cu2 3.0416(14) 2_455
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_4
O1 C1 C2 C3 174.6(5) . .
C6 C1 C2 C3 -2.8(8) . .
O1 C1 C2 C7 2.3(8) . .
C6 C1 C2 C7 -175.1(5) . .
C1 C2 C3 C4 1.6(9) . .
C7 C2 C3 C4 173.8(5) . .
C2 C3 C4 C5 0.4(9) . .
C3 C4 C5 C6 -1.2(9) . .
O1 C1 C6 C5 -175.2(5) . .
C2 C1 C6 C5 2.1(9) . .
C4 C5 C6 C1 -0.1(9) . .
C3 C2 C7 N1 -129.4(6) . .
C1 C2 C7 N1 42.7(8) . .
C3 C2 C7 C8 42.3(9) . .
C1 C2 C7 C8 -145.5(6) . .
N1 C7 C8 N2 0.5(6) . .
C2 C7 C8 N2 -172.0(6) . .
N1 C7 C8 C11 -172.7(5) . .
C2 C7 C8 C11 14.8(10) . .
C7 C8 C11 C16 43.3(8) . .
N2 C8 C11 C16 -128.5(6) . .
C7 C8 C11 C12 -135.8(6) . .
N2 C8 C11 C12 52.4(8) . .
C16 C11 C12 C13 1.6(8) . .
C8 C11 C12 C13 -179.4(5) . .
C11 C12 C13 C14 -1.7(9) . .
C12 C13 C14 C15 -0.2(9) . .
C13 C14 C15 C16 2.3(9) . .
C14 C15 C16 C11 -2.4(8) . .
C12 C11 C16 C15 0.5(8) . .
C8 C11 C16 C15 -178.6(5) . .
N3 C18 C19 N4 -0.2(7) . .
N1 C9 C21 O2 129.7(6) . .
N2 C9 C21 O2 -43.7(7) . .
N1 C9 C21 C17 6.8(8) . .
N2 C9 C21 C17 -166.7(5) . .
N1 C9 C21 C23 -113.7(6) . .
N2 C9 C21 C23 72.9(7) . .
N3 C17 C21 O2 -144.2(6) . .
N4 C17 C21 O2 37.6(7) . .
N3 C17 C21 C9 -21.8(8) . .
N4 C17 C21 C9 160.0(5) . .
N3 C17 C21 C23 101.8(7) . .
N4 C17 C21 C23 -76.4(7) . .
O2 C21 C23 N5 178.0(5) . .
C9 C21 C23 N5 58.7(7) . .
C17 C21 C23 N5 -64.3(6) . .
O2 C21 C23 C24 -4.7(8) . .
C9 C21 C23 C24 -124.1(6) . .
C17 C21 C23 C24 112.9(6) . .
N5 C23 C24 C25 1.0(10) . .
C21 C23 C24 C25 -176.0(6) . .
C23 C24 C25 C26 -0.2(10) . .
C24 C25 C26 C27 0.1(10) . .
C25 C26 C27 N5 -0.8(10) . .
N12 C30 C31 N11 1.2(8) . .
N12 C32 C33 O10 -148.3(6) . .
N11 C32 C33 O10 35.6(8) . .
N12 C32 C33 C42 -24.8(9) . .
N11 C32 C33 C42 159.1(6) . .
N12 C32 C33 C34 97.1(7) . .
N11 C32 C33 C34 -79.0(7) . .
O10 C33 C34 N9 -178.6(5) . .
C42 C33 C34 N9 61.5(6) . .
C32 C33 C34 N9 -60.9(6) . .
O10 C33 C34 C35 1.4(7) . .
C42 C33 C34 C35 -118.5(6) . .
C32 C33 C34 C35 119.1(6) . .
N9 C34 C35 C36 0.0(9) . .
C33 C34 C35 C36 -180.0(5) . .
C34 C35 C36 C37 0.9(9) . .
C35 C36 C37 C38 -0.6(9) . .
C36 C37 C38 N9 -0.6(10) . .
O10 C33 C42 N7 139.8(6) . .
C32 C33 C42 N7 16.6(9) . .
C34 C33 C42 N7 -103.5(7) . .
O10 C33 C42 N8 -40.4(8) . .
C32 C33 C42 N8 -163.6(6) . .
C34 C33 C42 N8 76.2(7) . .
N7 C43 C44 N8 0.4(7) . .
C45 C43 C44 N8 -174.2(6) . .
N7 C43 C44 C51 -174.7(6) . .
C45 C43 C44 C51 10.8(11) . .
C44 C43 C45 C50 30.1(10) . .
N7 C43 C45 C50 -143.8(6) . .
C44 C43 C45 C46 -152.5(6) . .
N7 C43 C45 C46 33.6(9) . .
C50 C45 C46 O9 179.6(5) . .
C43 C45 C46 O9 2.2(8) . .
C50 C45 C46 C47 1.3(9) . .
C43 C45 C46 C47 -176.1(5) . .
O9 C46 C47 C48 179.3(6) . .
C45 C46 C47 C48 -2.4(9) . .
C46 C47 C48 C49 1.7(10) . .
C47 C48 C49 C50 0.1(10) . .
C48 C49 C50 C45 -1.3(10) . .
C46 C45 C50 C49 0.5(9) . .
C43 C45 C50 C49 178.0(6) . .
C43 C44 C51 C56 -131.5(7) . .
N8 C44 C51 C56 54.3(9) . .
C43 C44 C51 C52 46.3(9) . .
N8 C44 C51 C52 -127.9(7) . .
C56 C51 C52 C53 0.0(9) . .
C44 C51 C52 C53 -177.9(6) . .
C51 C52 C53 C54 -1.3(9) . .
C52 C53 C54 C55 1.2(10) . .
C53 C54 C55 C56 0.2(10) . .
C54 C55 C56 C51 -1.4(10) . .
C52 C51 C56 C55 1.3(9) . .
C44 C51 C56 C55 179.1(6) . .
N2 C9 N1 C7 0.7(6) . .
C21 C9 N1 C7 -173.6(5) . .
N2 C9 N1 Cu1 -157.4(4) . .
C21 C9 N1 Cu1 28.3(8) . .
C8 C7 N1 C9 -0.8(6) . .
C2 C7 N1 C9 172.6(5) . .
C8 C7 N1 Cu1 158.9(4) . .
C2 C7 N1 Cu1 -27.7(7) . .
N1 C9 N2 C8 -0.4(6) . .
C21 C9 N2 C8 174.0(5) . .
N1 C9 N2 C10 179.8(5) . .
C21 C9 N2 C10 -5.8(9) . .
C7 C8 N2 C9 -0.1(6) . .
C11 C8 N2 C9 173.3(5) . .
C7 C8 N2 C10 179.7(5) . .
C11 C8 N2 C10 -6.9(9) . .
N4 C17 N3 C18 -1.5(7) . .
C21 C17 N3 C18 -180.0(5) . .
N4 C17 N3 Cu1 179.6(4) . .
C21 C17 N3 Cu1 1.2(9) . .
C19 C18 N3 C17 1.0(7) . .
C19 C18 N3 Cu1 180.0(4) . .
N3 C17 N4 C19 1.4(7) . .
C21 C17 N4 C19 179.9(5) . .
N3 C17 N4 C20 -172.7(6) . .
C21 C17 N4 C20 5.8(9) . .
C18 C19 N4 C17 -0.7(7) . .
C18 C19 N4 C20 173.8(6) . .
N11 C32 N12 C30 -1.3(7) . .
C33 C32 N12 C30 -177.8(6) . .
N11 C32 N12 Cu2 174.8(4) . .
C33 C32 N12 Cu2 -1.7(9) . .
C31 C30 N12 C32 0.0(7) . .
C31 C30 N12 Cu2 -176.1(5) . .
N12 C32 N11 C31 2.0(7) . .
C33 C32 N11 C31 178.7(6) . .
N12 C32 N11 C39 -173.2(6) . .
C33 C32 N11 C39 3.5(10) . .
C30 C31 N11 C32 -2.0(7) . .
C30 C31 N11 C39 173.6(6) . .
N8 C42 N7 C43 0.7(7) . .
C33 C42 N7 C43 -179.5(6) . .
N8 C42 N7 Cu2 -162.2(4) . .
C33 C42 N7 Cu2 17.6(9) . .
C44 C43 N7 C42 -0.7(7) . .
C45 C43 N7 C42 174.5(6) . .
C44 C43 N7 Cu2 162.9(4) . .
C45 C43 N7 Cu2 -21.9(8) . .
N7 C42 N8 C44 -0.5(7) . .
C33 C42 N8 C44 179.7(6) . .
N7 C42 N8 C41 178.3(6) . .
C33 C42 N8 C41 -1.5(10) . .
C43 C44 N8 C42 0.1(7) . .
C51 C44 N8 C42 175.3(6) . .
C43 C44 N8 C41 -178.8(6) . .
C51 C44 N8 C41 -3.5(10) . .
C37 C38 N9 C34 1.4(9) . .
C35 C34 N9 C38 -1.1(9) . .
C33 C34 N9 C38 178.9(5) . .
C58 C57 N10 Cu2 34(22) . .
C60 C59 N6 Cu1 131(17) . .
C24 C23 N5 C27 -1.5(9) . .
C21 C23 N5 C27 175.6(5) . .
C26 C27 N5 C23 1.4(9) . .
C6 C1 O1 Cu1 -8.7(8) . 2_546
C2 C1 O1 Cu1 174.0(4) . 2_546
C6 C1 O1 Cu1 124.7(5) . .
C2 C1 O1 Cu1 -52.7(6) . .
C9 C21 O2 C22 -56.8(6) . .
C17 C21 O2 C22 66.7(6) . .
C23 C21 O2 C22 -178.0(5) . .
F3 C29 F1S F2S 101.0(14) . .
F1 C29 F1S F2S 163.2(14) . .
F2 C29 F1S F2S 3.1(11) . .
S1 C29 F1S F2S -106.4(12) . .
F3 C29 F2S F1S -109.6(12) . .
F1 C29 F2S F1S -12.7(11) . .
F2 C29 F2S F1S -175.4(17) . .
S1 C29 F2S F1S 101.4(11) . .
C47 C46 O9 Cu2 132.4(5) . .
C45 C46 O9 Cu2 -45.9(7) . .
C47 C46 O9 Cu2 -14.1(8) . 2_455
C45 C46 O9 Cu2 167.6(4) . 2_455
C42 C33 O10 C40 -56.5(6) . .
C32 C33 O10 C40 67.6(6) . .
C34 C33 O10 C40 -176.4(4) . .
F5 C28 F5S F6 136(2) . .
F4 C28 F5S F6 90(3) . .
S2 C28 F5S F6 -108.0(7) . .
F5 C28 F6 F5S -29.4(17) . .
F4 C28 F6 F5S -144.6(19) . .
S2 C28 F6 F5S 93.8(18) . .
F3 C29 S1 O3 -64.1(7) . .
F2S C29 S1 O3 86.1(11) . .
F1S C29 S1 O3 141.0(9) . .
F1 C29 S1 O3 -166.7(6) . .
F2 C29 S1 O3 41.0(7) . .
F3 C29 S1 O4S 75.0(17) . .
F2S C29 S1 O4S -134.8(19) . .
F1S C29 S1 O4S -79.9(19) . .
F1 C29 S1 O4S -27.6(17) . .
F2 C29 S1 O4S -179.9(17) . .
F3 C29 S1 O4 52.6(11) . .
F2S C29 S1 O4 -157.2(14) . .
F1S C29 S1 O4 -102.2(13) . .
F1 C29 S1 O4 -49.9(11) . .
F2 C29 S1 O4 157.7(11) . .
F3 C29 S1 O5 179.4(6) . .
F2S C29 S1 O5 -30.4(11) . .
F1S C29 S1 O5 24.6(10) . .
F1 C29 S1 O5 76.9(7) . .
F2 C29 S1 O5 -75.5(7) . .
F5S C28 S2 O6 -110(2) . .
F5 C28 S2 O6 -67.8(8) . .
F4 C28 S2 O6 59.7(7) . .
F6 C28 S2 O6 174.3(6) . .
F5S C28 S2 O7 125(2) . .
F5 C28 S2 O7 166.4(7) . .
F4 C28 S2 O7 -66.0(7) . .
F6 C28 S2 O7 48.6(6) . .
F5S C28 S2 O8 7(2) . .
F5 C28 S2 O8 48.4(8) . .
F4 C28 S2 O8 176.0(6) . .
F6 C28 S2 O8 -69.4(6) . .
C9 N1 Cu1 N3 -37.9(5) . .
C7 N1 Cu1 N3 166.6(4) . .
C9 N1 Cu1 O1 83.9(7) . 2_546
C7 N1 Cu1 O1 -71.6(7) . 2_546
C9 N1 Cu1 O1 141.8(5) . .
C7 N1 Cu1 O1 -13.7(4) . .
C9 N1 Cu1 N6 -130.9(4) . .
C7 N1 Cu1 N6 73.6(4) . .
C9 N1 Cu1 Cu1 127.4(4) . 2_546
C7 N1 Cu1 Cu1 -28.1(5) . 2_546
C17 N3 Cu1 N1 23.4(5) . .
C18 N3 Cu1 N1 -155.3(5) . .
C17 N3 Cu1 O1 -138.1(5) . 2_546
C18 N3 Cu1 O1 43.2(5) . 2_546
C17 N3 Cu1 O1 14(6) . .
C18 N3 Cu1 O1 -165(5) . .
C17 N3 Cu1 N6 129.5(5) . .
C18 N3 Cu1 N6 -49.2(5) . .
C17 N3 Cu1 Cu1 -137.1(4) . 2_546
C18 N3 Cu1 Cu1 44.2(6) . 2_546
C1 O1 Cu1 N1 52.7(4) . .
Cu1 O1 Cu1 N1 -161.63(18) 2_546 .
C1 O1 Cu1 N3 62(5) . .
Cu1 O1 Cu1 N3 -152(5) 2_546 .
C1 O1 Cu1 O1 -145.7(4) . 2_546
Cu1 O1 Cu1 O1 0.0 2_546 2_546
C1 O1 Cu1 N6 -53.6(4) . .
Cu1 O1 Cu1 N6 92.11(19) 2_546 .
C1 O1 Cu1 Cu1 -145.7(4) . 2_546
C59 N6 Cu1 N1 -39.0(13) . .
C59 N6 Cu1 N3 -127.6(13) . .
C59 N6 Cu1 O1 129.0(13) . 2_546
C59 N6 Cu1 O1 50.7(13) . .
C59 N6 Cu1 Cu1 89.6(13) . 2_546
C42 N7 Cu2 O9 149.0(5) . .
C43 N7 Cu2 O9 -11.4(5) . .
C42 N7 Cu2 N12 -34.2(5) . .
C43 N7 Cu2 N12 165.4(5) . .
C42 N7 Cu2 O9 89.6(7) . 2_455
C43 N7 Cu2 O9 -70.8(7) . 2_455
C42 N7 Cu2 N10 -124.8(5) . .
C43 N7 Cu2 N10 74.8(5) . .
C42 N7 Cu2 Cu2 133.2(4) . 2_455
C43 N7 Cu2 Cu2 -27.2(5) . 2_455
C46 O9 Cu2 N7 45.2(4) . .
Cu2 O9 Cu2 N7 -160.1(2) 2_455 .
C46 O9 Cu2 N12 -33(3) . .
Cu2 O9 Cu2 N12 122(3) 2_455 .
C46 O9 Cu2 O9 -154.7(5) . 2_455
Cu2 O9 Cu2 O9 0.0 2_455 2_455
C46 O9 Cu2 N10 -63.7(4) . .
Cu2 O9 Cu2 N10 91.0(2) 2_455 .
C46 O9 Cu2 Cu2 -154.7(5) . 2_455
C32 N12 Cu2 N7 26.4(6) . .
C30 N12 Cu2 N7 -158.3(5) . .
C32 N12 Cu2 O9 104(3) . .
C30 N12 Cu2 O9 -80(3) . .
C32 N12 Cu2 O9 -134.3(5) . 2_455
C30 N12 Cu2 O9 41.0(6) . 2_455
C32 N12 Cu2 N10 135.3(5) . .
C30 N12 Cu2 N10 -49.4(5) . .
C32 N12 Cu2 Cu2 -137.2(4) . 2_455
C30 N12 Cu2 Cu2 38.1(7) . 2_455
C57 N10 Cu2 N7 -36.2(8) . .
C57 N10 Cu2 O9 53.0(8) . .
C57 N10 Cu2 N12 -125.3(8) . .
C57 N10 Cu2 O9 131.2(8) . 2_455
C57 N10 Cu2 Cu2 92.5(8) . 2_455
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1 PubChem 139138006
