#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203287.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_7203287
loop_
_publ_author_name
'Holmes, Kathryn E.'
'Kelly, Paul F.'
'Dale, Sophie H.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 New observations of structural diversity in copper(ii) complexes of
 diphenylsulfimide
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              391
_journal_paper_doi               10.1039/b601230b
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C62 H58 B2 Cu F8 N6 S5'
_chemical_formula_weight         1284.60
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   'geom except NH coords freely refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.138(2)
_cell_angle_beta                 98.411(2)
_cell_angle_gamma                103.464(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1040(4)
_cell_length_b                   12.3528(5)
_cell_length_c                   12.8493(5)
_cell_measurement_reflns_used    11540
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.24
_cell_volume                     1533.17(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0090
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13667
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             663
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.700(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         12186
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                11744
_reflns_number_total             12186
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b601230b.txt
_cod_data_source_block           (2)
_cod_original_cell_volume        1533.17(10)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7203287
loop_
_symmetry_equiv_pos_as_xyz
'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
Cu1 Cu 0.270265(16) 0.221077(16) 0.778544(15) 0.01719(5) Uani 1 1 d . . .
N1 N 0.18077(14) 0.11574(14) 0.85029(13) 0.0210(3) Uani 1 1 d D . .
H1A H 0.157(2) 0.0436(14) 0.8121(18) 0.031 Uiso 1 1 d D . .
S1 S 0.22714(4) 0.13901(4) 0.98221(4) 0.01984(9) Uani 1 1 d . . .
C1 C 0.33550(18) 0.05434(18) 0.99402(16) 0.0252(4) Uani 1 1 d . . .
C2 C 0.2953(2) -0.07256(19) 0.95037(18) 0.0316(4) Uani 1 1 d . . .
H2 H 0.2066 -0.1179 0.9189 0.038 Uiso 1 1 calc R . .
C3 C 0.3857(2) -0.1332(2) 0.9530(2) 0.0402(5) Uani 1 1 d . . .
H3 H 0.3590 -0.2203 0.9247 0.048 Uiso 1 1 calc R . .
C4 C 0.5141(2) -0.0666(3) 0.99674(19) 0.0453(6) Uani 1 1 d . . .
H4 H 0.5759 -0.1084 0.9969 0.054 Uiso 1 1 calc R . .
C5 C 0.5540(2) 0.0600(2) 1.04028(19) 0.0433(6) Uani 1 1 d . . .
H5 H 0.6428 0.1050 1.0714 0.052 Uiso 1 1 calc R . .
C6 C 0.46445(19) 0.1218(2) 1.03868(18) 0.0343(4) Uani 1 1 d . . .
H6 H 0.4913 0.2089 1.0678 0.041 Uiso 1 1 calc R . .
C7 C 0.09452(17) 0.05870(17) 1.01768(16) 0.0226(4) Uani 1 1 d . . .
C8 C 0.1082(2) 0.0741(2) 1.13199(18) 0.0371(5) Uani 1 1 d . . .
H8 H 0.1860 0.1259 1.1897 0.044 Uiso 1 1 calc R . .
C9 C 0.0061(2) 0.0126(2) 1.16050(19) 0.0451(6) Uani 1 1 d . . .
H9 H 0.0140 0.0224 1.2384 0.054 Uiso 1 1 calc R . .
C10 C -0.1062(2) -0.0624(2) 1.0769(2) 0.0360(5) Uani 1 1 d . . .
H10 H -0.1754 -0.1041 1.0975 0.043 Uiso 1 1 calc R . .
C11 C -0.11916(19) -0.07754(19) 0.96412(19) 0.0322(4) Uani 1 1 d . . .
H11 H -0.1970 -0.1299 0.9068 0.039 Uiso 1 1 calc R . .
C12 C -0.01810(18) -0.01610(18) 0.93318(17) 0.0275(4) Uani 1 1 d . . .
H12 H -0.0268 -0.0257 0.8553 0.033 Uiso 1 1 calc R . .
N2 N 0.30947(15) 0.07018(14) 0.67818(14) 0.0239(3) Uani 1 1 d D . .
H2A H 0.266(2) 0.0030(15) 0.666(2) 0.036 Uiso 1 1 d D . .
S2 S 0.40866(4) 0.05945(4) 0.60061(4) 0.01994(9) Uani 1 1 d . . .
C13 C 0.49511(16) -0.03997(16) 0.62227(15) 0.0215(4) Uani 1 1 d . . .
C14 C 0.4654(2) -0.10047(19) 0.69112(17) 0.0302(4) Uani 1 1 d . . .
H14 H 0.3964 -0.0928 0.7262 0.036 Uiso 1 1 calc R . .
C15 C 0.5388(2) -0.17287(19) 0.70784(18) 0.0350(5) Uani 1 1 d . . .
H15 H 0.5190 -0.2161 0.7538 0.042 Uiso 1 1 calc R . .
C16 C 0.64034(19) -0.18208(19) 0.65777(18) 0.0335(5) Uani 1 1 d . . .
H16 H 0.6903 -0.2313 0.6698 0.040 Uiso 1 1 calc R . .
C17 C 0.66939(18) -0.12009(19) 0.59041(19) 0.0326(4) Uani 1 1 d . . .
H17 H 0.7397 -0.1263 0.5568 0.039 Uiso 1 1 calc R . .
C18 C 0.59690(17) -0.04918(18) 0.57156(17) 0.0267(4) Uani 1 1 d . . .
H18 H 0.6163 -0.0072 0.5245 0.032 Uiso 1 1 calc R . .
C19 C 0.32634(17) -0.03289(17) 0.44956(16) 0.0243(4) Uani 1 1 d . . .
C20 C 0.3776(2) 0.0000(2) 0.36959(17) 0.0337(4) Uani 1 1 d . . .
H20 H 0.4532 0.0682 0.3953 0.040 Uiso 1 1 calc R . .
C21 C 0.3179(3) -0.0673(2) 0.25174(19) 0.0455(6) Uani 1 1 d . . .
H21 H 0.3537 -0.0467 0.1964 0.055 Uiso 1 1 calc R . .
C22 C 0.2075(2) -0.1633(3) 0.2155(2) 0.0513(7) Uani 1 1 d . . .
H22 H 0.1654 -0.2075 0.1349 0.062 Uiso 1 1 calc R . .
C23 C 0.1567(2) -0.1967(3) 0.2944(2) 0.0543(7) Uani 1 1 d . . .
H23 H 0.0811 -0.2650 0.2679 0.065 Uiso 1 1 calc R . .
C24 C 0.2158(2) -0.1306(2) 0.4127(2) 0.0412(5) Uani 1 1 d . . .
H24 H 0.1803 -0.1526 0.4676 0.049 Uiso 1 1 calc R . .
N3 N 0.37326(14) 0.32656(14) 0.71671(13) 0.0217(3) Uani 1 1 d D . .
H3A H 0.397(2) 0.4018(14) 0.7544(18) 0.033 Uiso 1 1 d D . .
S3 S 0.33546(4) 0.29172(4) 0.58104(4) 0.01934(9) Uani 1 1 d . . .
C25 C 0.23338(17) 0.37315(17) 0.54657(16) 0.0247(4) Uani 1 1 d . . .
C26 C 0.13157(19) 0.3066(2) 0.44806(19) 0.0354(5) Uani 1 1 d . . .
H26 H 0.1169 0.2215 0.4025 0.042 Uiso 1 1 calc R . .
C27 C 0.0511(2) 0.3669(3) 0.4171(2) 0.0518(7) Uani 1 1 d . . .
H27 H -0.0184 0.3230 0.3491 0.062 Uiso 1 1 calc R . .
C28 C 0.0717(2) 0.4894(3) 0.4844(3) 0.0545(7) Uani 1 1 d . . .
H28 H 0.0157 0.5297 0.4634 0.065 Uiso 1 1 calc R . .
C29 C 0.1735(3) 0.5545(2) 0.5824(2) 0.0505(6) Uani 1 1 d . . .
H29 H 0.1866 0.6391 0.6286 0.061 Uiso 1 1 calc R . .
C30 C 0.2570(2) 0.4976(2) 0.6144(2) 0.0357(5) Uani 1 1 d . . .
H30 H 0.3282 0.5426 0.6807 0.043 Uiso 1 1 calc R . .
C31 C 0.47373(17) 0.36412(17) 0.54555(16) 0.0225(4) Uani 1 1 d . . .
C32 C 0.46937(19) 0.3300(2) 0.42857(17) 0.0331(4) Uani 1 1 d . . .
H32 H 0.3954 0.2702 0.3703 0.040 Uiso 1 1 calc R . .
C33 C 0.5735(2) 0.3837(2) 0.39770(19) 0.0405(5) Uani 1 1 d . . .
H33 H 0.5717 0.3598 0.3179 0.049 Uiso 1 1 calc R . .
C34 C 0.6803(2) 0.4721(2) 0.4825(2) 0.0354(5) Uani 1 1 d . . .
H34 H 0.7508 0.5106 0.4610 0.043 Uiso 1 1 calc R . .
C35 C 0.68457(19) 0.50450(19) 0.5987(2) 0.0329(5) Uani 1 1 d . . .
H35 H 0.7587 0.5643 0.6569 0.040 Uiso 1 1 calc R . .
C36 C 0.58117(18) 0.45026(18) 0.63099(17) 0.0268(4) Uani 1 1 d . . .
H36 H 0.5843 0.4722 0.7108 0.032 Uiso 1 1 calc R . .
N4 N 0.28311(15) 0.37440(14) 0.91409(14) 0.0248(3) Uani 1 1 d D . .
H4A H 0.331(2) 0.4372(16) 0.923(2) 0.037 Uiso 1 1 d D . .
S4 S 0.18001(4) 0.39313(4) 0.98765(4) 0.02113(9) Uani 1 1 d . . .
C37 C 0.09559(17) 0.48964(16) 0.95571(15) 0.0242(4) Uani 1 1 d . . .
C38 C -0.00308(19) 0.5096(2) 1.00809(18) 0.0354(5) Uani 1 1 d . . .
H38 H -0.0219 0.4768 1.0620 0.042 Uiso 1 1 calc R . .
C39 C -0.0733(2) 0.5783(2) 0.9801(2) 0.0462(6) Uani 1 1 d . . .
H39 H -0.1405 0.5936 1.0157 0.055 Uiso 1 1 calc R . .
C40 C -0.0467(2) 0.6252(2) 0.9005(2) 0.0436(6) Uani 1 1 d . . .
H40 H -0.0949 0.6730 0.8824 0.052 Uiso 1 1 calc R . .
C41 C 0.0496(2) 0.6024(2) 0.8478(2) 0.0415(5) Uani 1 1 d . . .
H41 H 0.0673 0.6341 0.7929 0.050 Uiso 1 1 calc R . .
C42 C 0.1217(2) 0.53323(18) 0.87442(18) 0.0319(4) Uani 1 1 d . . .
H42 H 0.1874 0.5164 0.8373 0.038 Uiso 1 1 calc R . .
C43 C 0.26478(17) 0.49309(17) 1.13573(15) 0.0225(4) Uani 1 1 d . . .
C44 C 0.2410(2) 0.45244(19) 1.21898(18) 0.0344(5) Uani 1 1 d . . .
H44 H 0.1777 0.3760 1.1980 0.041 Uiso 1 1 calc R . .
C45 C 0.3104(2) 0.5243(2) 1.33381(18) 0.0413(5) Uani 1 1 d . . .
H45 H 0.2953 0.4967 1.3918 0.050 Uiso 1 1 calc R . .
C46 C 0.4015(2) 0.6359(2) 1.36427(18) 0.0379(5) Uani 1 1 d . . .
H46 H 0.4480 0.6855 1.4432 0.045 Uiso 1 1 calc R . .
C47 C 0.4249(2) 0.6754(2) 1.27960(18) 0.0374(5) Uani 1 1 d . . .
H47 H 0.4880 0.7521 1.3007 0.045 Uiso 1 1 calc R . .
C48 C 0.35710(19) 0.60390(19) 1.16401(18) 0.0305(4) Uani 1 1 d . . .
H48 H 0.3736 0.6304 1.1056 0.037 Uiso 1 1 calc R . .
N5 N 0.07726(14) 0.16970(15) 0.65032(14) 0.0253(3) Uani 1 1 d D . .
H5A H 0.042(2) 0.0996(15) 0.642(2) 0.038 Uiso 1 1 d D . .
S5 S -0.02420(4) 0.23573(4) 0.63206(4) 0.02189(9) Uani 1 1 d . . .
C49 C -0.13316(16) 0.22970(17) 0.72327(15) 0.0225(4) Uani 1 1 d . . .
C50 C -0.11837(18) 0.17145(19) 0.79552(18) 0.0289(4) Uani 1 1 d . . .
H50 H -0.0535 0.1331 0.7957 0.035 Uiso 1 1 calc R . .
C51 C -0.1997(2) 0.1701(2) 0.86733(19) 0.0363(5) Uani 1 1 d . . .
H51 H -0.1912 0.1293 0.9164 0.044 Uiso 1 1 calc R . .
C52 C -0.2932(2) 0.2274(2) 0.86853(18) 0.0336(5) Uani 1 1 d . . .
H52 H -0.3489 0.2254 0.9178 0.040 Uiso 1 1 calc R . .
C53 C -0.30532(19) 0.28772(19) 0.79737(17) 0.0322(4) Uani 1 1 d . . .
H53 H -0.3688 0.3278 0.7985 0.039 Uiso 1 1 calc R . .
C54 C -0.22519(19) 0.28941(18) 0.72530(17) 0.0293(4) Uani 1 1 d . . .
H54 H -0.2328 0.3312 0.6771 0.035 Uiso 1 1 calc R . .
C55 C -0.13969(16) 0.13710(16) 0.49327(15) 0.0221(3) Uani 1 1 d . . .
C56 C -0.21887(18) 0.18655(18) 0.44350(16) 0.0299(4) Uani 1 1 d . . .
H56 H -0.2127 0.2709 0.4818 0.036 Uiso 1 1 calc R . .
C57 C -0.30732(19) 0.1104(2) 0.33664(17) 0.0356(5) Uani 1 1 d . . .
H57 H -0.3615 0.1432 0.3014 0.043 Uiso 1 1 calc R . .
C58 C -0.31688(19) -0.0124(2) 0.28142(17) 0.0346(4) Uani 1 1 d . . .
H58 H -0.3791 -0.0644 0.2095 0.042 Uiso 1 1 calc R . .
C59 C -0.23596(19) -0.05951(19) 0.33076(17) 0.0316(4) Uani 1 1 d . . .
H59 H -0.2418 -0.1437 0.2919 0.038 Uiso 1 1 calc R . .
C60 C -0.14561(17) 0.01536(17) 0.43714(15) 0.0259(4) Uani 1 1 d . . .
H60 H -0.0890 -0.0168 0.4705 0.031 Uiso 1 1 calc R . .
B1 B -0.0047(2) -0.2058(2) 0.6123(2) 0.0296(5) Uani 1 1 d . . .
F1 F -0.03169(12) -0.09553(11) 0.63668(12) 0.0426(3) Uani 1 1 d . . .
F2 F -0.04270(16) -0.27789(15) 0.49520(13) 0.0632(4) Uani 1 1 d . . .
F3 F -0.06506(13) -0.26588(14) 0.67009(14) 0.0556(4) Uani 1 1 d . . .
F4 F 0.12828(11) -0.17531(12) 0.65413(13) 0.0454(3) Uani 1 1 d . . .
B2 B 0.5796(2) 0.6352(2) 0.9554(2) 0.0305(5) Uani 1 1 d . . .
F5 F 0.65264(15) 0.68190(15) 0.89495(14) 0.0668(5) Uani 1 1 d . . .
F6 F 0.59943(14) 0.52772(13) 0.95105(14) 0.0602(4) Uani 1 1 d . . .
F7 F 0.61128(14) 0.72153(13) 1.06916(11) 0.0505(4) Uani 1 1 d . . .
F8 F 0.45041(11) 0.60780(12) 0.90358(12) 0.0431(3) Uani 1 1 d . . .
C61 C 0.7605(3) 0.4650(4) 0.2118(3) 0.0667(8) Uani 1 1 d . . .
C62 C 0.7318(4) 0.5779(4) 0.2356(3) 0.0917(11) Uani 1 1 d . . .
H62A H 0.6443 0.5671 0.2446 0.110 Uiso 1 1 calc R . .
H62B H 0.7391 0.6006 0.1710 0.110 Uiso 1 1 calc R . .
H62C H 0.7924 0.6432 0.3075 0.110 Uiso 1 1 calc R . .
N6 N 0.7851(4) 0.3760(3) 0.1958(3) 0.0938(10) 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'
B B 0.0013 0.0007 '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'
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
_geom_angle_publ_flag
N4 Cu1 N3 88.03(6) . . ?
N4 Cu1 N2 160.84(7) . . ?
N3 Cu1 N2 92.86(6) . . ?
N4 Cu1 N1 91.27(6) . . ?
N3 Cu1 N1 174.90(7) . . ?
N2 Cu1 N1 86.16(6) . . ?
N4 Cu1 N5 105.76(6) . . ?
N3 Cu1 N5 96.32(6) . . ?
N2 Cu1 N5 93.18(6) . . ?
N1 Cu1 N5 88.73(6) . . ?
S1 N1 Cu1 124.15(9) . . ?
N1 S1 C1 109.73(8) . . ?
N1 S1 C7 107.58(9) . . ?
C1 S1 C7 99.97(9) . . ?
C2 C1 C6 121.09(18) . . ?
C2 C1 S1 122.30(15) . . ?
C6 C1 S1 116.29(15) . . ?
C1 C2 C3 119.4(2) . . ?
C4 C3 C2 119.8(2) . . ?
C3 C4 C5 120.8(2) . . ?
C4 C5 C6 120.0(2) . . ?
C1 C6 C5 119.0(2) . . ?
C12 C7 C8 121.12(17) . . ?
C12 C7 S1 120.59(14) . . ?
C8 C7 S1 118.28(15) . . ?
C9 C8 C7 118.80(19) . . ?
C10 C9 C8 120.5(2) . . ?
C11 C10 C9 120.46(19) . . ?
C10 C11 C12 120.18(19) . . ?
C7 C12 C11 118.91(18) . . ?
S2 N2 Cu1 129.00(9) . . ?
N2 S2 C19 110.48(9) . . ?
N2 S2 C13 109.14(8) . . ?
C19 S2 C13 98.75(8) . . ?
C14 C13 C18 121.27(17) . . ?
C14 C13 S2 121.36(14) . . ?
C18 C13 S2 117.31(14) . . ?
C13 C14 C15 118.66(18) . . ?
C16 C15 C14 120.3(2) . . ?
C17 C16 C15 120.25(18) . . ?
C18 C17 C16 120.39(18) . . ?
C17 C18 C13 119.15(18) . . ?
C24 C19 C20 120.42(19) . . ?
C24 C19 S2 122.66(16) . . ?
C20 C19 S2 116.91(15) . . ?
C19 C20 C21 119.6(2) . . ?
C22 C21 C20 119.9(2) . . ?
C21 C22 C23 120.7(2) . . ?
C22 C23 C24 120.1(2) . . ?
C19 C24 C23 119.3(2) . . ?
S3 N3 Cu1 119.29(9) . . ?
N3 S3 C25 112.07(9) . . ?
N3 S3 C31 107.96(8) . . ?
C25 S3 C31 97.42(8) . . ?
C26 C25 C30 121.75(19) . . ?
C26 C25 S3 116.86(15) . . ?
C30 C25 S3 121.38(15) . . ?
C25 C26 C27 118.7(2) . . ?
C28 C27 C26 120.3(2) . . ?
C27 C28 C29 120.3(2) . . ?
C28 C29 C30 120.8(2) . . ?
C25 C30 C29 118.1(2) . . ?
C36 C31 C32 120.73(18) . . ?
C36 C31 S3 121.55(15) . . ?
C32 C31 S3 117.72(15) . . ?
C33 C32 C31 119.50(19) . . ?
C34 C33 C32 120.2(2) . . ?
C33 C34 C35 119.91(19) . . ?
C34 C35 C36 120.45(19) . . ?
C31 C36 C35 119.15(19) . . ?
S4 N4 Cu1 126.08(9) . . ?
N4 S4 C43 107.76(9) . . ?
N4 S4 C37 110.44(9) . . ?
C43 S4 C37 99.46(8) . . ?
C42 C37 C38 121.49(19) . . ?
C42 C37 S4 120.53(15) . . ?
C38 C37 S4 117.76(16) . . ?
C39 C38 C37 118.6(2) . . ?
C38 C39 C40 120.8(2) . . ?
C41 C40 C39 119.8(2) . . ?
C40 C41 C42 120.5(2) . . ?
C37 C42 C41 118.8(2) . . ?
C44 C43 C48 121.47(18) . . ?
C44 C43 S4 117.65(15) . . ?
C48 C43 S4 120.75(15) . . ?
C43 C44 C45 119.2(2) . . ?
C46 C45 C44 120.3(2) . . ?
C45 C46 C47 119.87(19) . . ?
C46 C47 C48 120.5(2) . . ?
C43 C48 C47 118.58(19) . . ?
S5 N5 Cu1 136.68(9) . . ?
N5 S5 C55 108.30(8) . . ?
N5 S5 C49 110.98(9) . . ?
C55 S5 C49 97.38(8) . . ?
C50 C49 C54 120.80(17) . . ?
C50 C49 S5 119.16(14) . . ?
C54 C49 S5 119.93(14) . . ?
C51 C50 C49 118.90(18) . . ?
C50 C51 C52 120.8(2) . . ?
C51 C52 C53 119.8(2) . . ?
C54 C53 C52 119.99(18) . . ?
C53 C54 C49 119.76(18) . . ?
C60 C55 C56 121.12(17) . . ?
C60 C55 S5 119.76(13) . . ?
C56 C55 S5 119.10(14) . . ?
C55 C56 C57 118.90(18) . . ?
C58 C57 C56 120.48(19) . . ?
C59 C58 C57 119.93(18) . . ?
C58 C59 C60 120.58(19) . . ?
C55 C60 C59 118.94(17) . . ?
F2 B1 F3 110.61(18) . . ?
F2 B1 F1 110.15(18) . . ?
F3 B1 F1 109.85(19) . . ?
F2 B1 F4 110.49(19) . . ?
F3 B1 F4 108.77(18) . . ?
F1 B1 F4 106.89(16) . . ?
F7 B2 F6 110.3(2) . . ?
F7 B2 F5 109.16(17) . . ?
F6 B2 F5 110.60(19) . . ?
F7 B2 F8 110.11(18) . . ?
F6 B2 F8 107.77(17) . . ?
F5 B2 F8 108.9(2) . . ?
N6 C61 C62 178.2(4) . . ?
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 1.9891(15) . ?
Cu1 N3 1.9972(15) . ?
Cu1 N2 2.0144(15) . ?
Cu1 N1 2.0249(16) . ?
Cu1 N5 2.2926(15) . ?
N1 S1 1.5905(16) . ?
S1 C1 1.7936(18) . ?
S1 C7 1.7936(19) . ?
C1 C2 1.382(3) . ?
C1 C6 1.385(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.377(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.390(3) . ?
C7 C12 1.380(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.374(3) . ?
C10 C11 1.371(3) . ?
C11 C12 1.398(3) . ?
N2 S2 1.5854(15) . ?
S2 C19 1.7974(19) . ?
S2 C13 1.7989(17) . ?
C13 C14 1.385(3) . ?
C13 C18 1.391(3) . ?
C14 C15 1.394(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.380(3) . ?
C17 C18 1.380(3) . ?
C19 C24 1.378(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.366(4) . ?
C22 C23 1.375(4) . ?
C23 C24 1.391(3) . ?
N3 S3 1.5928(16) . ?
S3 C25 1.7923(18) . ?
S3 C31 1.7994(19) . ?
C25 C26 1.386(3) . ?
C25 C30 1.388(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.373(4) . ?
C28 C29 1.381(4) . ?
C29 C30 1.389(3) . ?
C31 C36 1.381(3) . ?
C31 C32 1.390(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.381(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.389(3) . ?
N4 S4 1.5914(15) . ?
S4 C43 1.7874(18) . ?
S4 C37 1.8015(18) . ?
C37 C42 1.380(3) . ?
C37 C38 1.389(3) . ?
C38 C39 1.383(3) . ?
C39 C40 1.387(4) . ?
C40 C41 1.374(3) . ?
C41 C42 1.395(3) . ?
C43 C44 1.376(3) . ?
C43 C48 1.385(3) . ?
C44 C45 1.386(3) . ?
C45 C46 1.380(3) . ?
C46 C47 1.383(3) . ?
C47 C48 1.388(3) . ?
N5 S5 1.5762(15) . ?
S5 C55 1.8097(18) . ?
S5 C49 1.8115(19) . ?
C49 C50 1.386(3) . ?
C49 C54 1.390(3) . ?
C50 C51 1.384(3) . ?
C51 C52 1.386(3) . ?
C52 C53 1.391(3) . ?
C53 C54 1.377(3) . ?
C55 C60 1.382(3) . ?
C55 C56 1.391(3) . ?
C56 C57 1.391(3) . ?
C57 C58 1.381(3) . ?
C58 C59 1.379(3) . ?
C59 C60 1.394(3) . ?
B1 F2 1.366(3) . ?
B1 F3 1.371(3) . ?
B1 F1 1.392(3) . ?
B1 F4 1.403(2) . ?
B2 F7 1.377(3) . ?
B2 F6 1.377(3) . ?
B2 F5 1.378(3) . ?
B2 F8 1.394(3) . ?
C61 N6 1.145(4) . ?
C61 C62 1.433(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A F1 0.792(14) 2.541(19) 3.123(2) 131(2) .
N1 H1A F4 0.792(14) 2.608(16) 3.374(2) 163(2) .
N2 H2A F4 0.799(15) 2.309(15) 3.100(2) 171(2) .
N3 H3A F8 0.823(14) 2.406(15) 3.208(2) 165(2) .
N4 H4A F8 0.787(15) 2.335(16) 3.107(2) 167(2) .
N5 H5A F1 0.819(15) 2.331(16) 3.145(2) 172(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195076
