#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304572.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_4304572
loop_
_publ_author_name
'Marcello Gennari'
'Matteo Tegoni'
'Maurizio Lanfranchi'
'Maria Angela Pellinghelli'
'Marco Giannetto'
'Luciano Marchiò'
_publ_section_title
;
CuI Complexes with N,N',S,S' Scorpionate Ligands: Evidence for
Dimer-Monomer Equilibria
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2223
_journal_page_last               2232
_journal_paper_doi               10.1021/ic702108x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C47 H62 Cu F6 N6 O11 S6'
_chemical_formula_sum            'C47 H62 Cu F6 N6 O11 S6'
_chemical_formula_weight         1256.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.522(8)
_cell_length_b                   29.158(9)
_cell_length_c                   16.478(8)
_cell_measurement_reflns_used    14447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.40
_cell_volume                     5957(5)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    'Ortep3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67611
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         12335
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                5955
_reflns_number_total             12335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702108x-file001_3.cif
_cod_data_source_block           mg312
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.27025(3) 0.117160(13) 0.19401(2) 0.04045(13) Uani 1 1 d . . .
S1 S 0.41409(11) 0.10069(5) 0.62117(8) 0.0815(4) Uani 1 1 d . . .
S2 S 0.93607(11) 0.21884(5) 0.82626(10) 0.0904(4) Uani 1 1 d . . .
S11 S 0.62307(10) 0.09347(5) 0.05671(8) 0.0897(4) Uani 1 1 d . . .
S14 S -0.12252(11) 0.03965(4) 0.15502(9) 0.0888(4) Uani 1 1 d . . .
S12 S 0.69010(11) 0.10861(6) 0.38585(10) 0.0998(7) Uani 0.895(3) 1 d PD A 1
C42 C 0.6723(6) 0.1491(2) 0.3151(4) 0.122(3) Uiso 0.895(3) 1 d PD A 1
H42A H 0.6667 0.1354 0.2617 0.184 Uiso 0.895(3) 1 calc PR A 1
H42B H 0.7326 0.1698 0.3225 0.184 Uiso 0.895(3) 1 calc PR A 1
H42C H 0.6073 0.1657 0.3200 0.184 Uiso 0.895(3) 1 calc PR A 1
C32 C 0.5947(3) 0.06636(17) 0.3422(3) 0.0610(15) Uiso 0.895(3) 1 d P A 1
H32A H 0.6004 0.0633 0.2843 0.073 Uiso 0.895(3) 1 calc PR A 1
H32B H 0.6137 0.0370 0.3680 0.073 Uiso 0.895(3) 1 calc PR A 1
S12A S 0.6521(11) 0.1011(4) 0.2794(8) 0.094(6) Uani 0.105(3) 1 d PD A 2
C42A C 0.637(3) 0.1619(6) 0.2983(18) 0.025(8) Uiso 0.105(3) 1 d PD A 2
H42D H 0.6556 0.1681 0.3558 0.037 Uiso 0.105(3) 1 calc PR A 2
H42E H 0.5630 0.1708 0.2813 0.037 Uiso 0.105(3) 1 calc PR A 2
H42F H 0.6830 0.1791 0.2679 0.037 Uiso 0.105(3) 1 calc PR A 2
C32A C 0.6014(16) 0.0820(16) 0.3659(19) 0.11(2) Uiso 0.105(3) 1 d PD A 2
H32C H 0.6332 0.0524 0.3821 0.127 Uiso 0.105(3) 1 calc PR A 2
H32D H 0.6219 0.1033 0.4105 0.127 Uiso 0.105(3) 1 calc PR A 2
N11 N 0.4111(2) 0.03437(9) 0.22524(15) 0.0383(7) Uani 1 1 d . . .
N21 N 0.3864(2) 0.06828(9) 0.16919(15) 0.0376(7) Uani 1 1 d . . .
N24 N 0.1300(2) 0.10266(9) 0.11174(16) 0.0423(7) Uani 1 1 d . . .
N14 N 0.1025(2) 0.13349(9) 0.05104(17) 0.0483(8) Uani 1 1 d . . .
N13 N 0.2257(2) 0.07808(9) 0.28231(15) 0.0371(7) Uani 1 1 d . A .
C11 C 0.4210(3) 0.05296(12) 0.1005(2) 0.0455(9) Uani 1 1 d . . .
C14 C 0.0781(3) 0.06371(11) 0.0861(2) 0.0437(9) Uani 1 1 d . . .
O13 O 0.1138(2) 0.01867(9) 0.48067(18) 0.0745(8) Uani 1 1 d . . .
C23 C 0.2520(3) 0.02697(12) 0.3972(2) 0.0454(9) Uani 1 1 d . A .
C41 C 0.4075(3) 0.07966(12) 0.0229(2) 0.0499(10) Uani 1 1 d . . .
O1W O 0.2993(3) 0.16576(12) 0.2834(2) 0.0711(10) Uani 1 1 d . . .
C44 C 0.0843(3) 0.02134(11) 0.1356(2) 0.0450(9) Uani 1 1 d . . .
C31 C 0.4605(3) -0.00068(12) 0.1937(2) 0.0501(10) Uani 1 1 d . . .
H31 H 0.4853 -0.0274 0.2210 0.060 Uiso 1 1 calc R . .
C43 C 0.0851(3) 0.06904(13) 0.3662(2) 0.0509(10) Uani 1 1 d . . .
C91 C 0.4978(4) 0.09966(13) -0.0048(2) 0.0618(11) Uani 1 1 d . . .
C53 C 0.1269(3) 0.08731(12) 0.3004(2) 0.0487(10) Uani 1 1 d . . .
H53 H 0.0838 0.1074 0.2663 0.058 Uiso 1 1 calc R . .
C21 C 0.4678(3) 0.00998(13) 0.1138(2) 0.0567(11) Uani 1 1 d . . .
H21 H 0.4979 -0.0079 0.0761 0.068 Uiso 1 1 calc R . .
N16 N 0.3145(3) 0.16572(9) 0.12003(17) 0.0450(7) Uani 1 1 d . . .
C15 C 0.1283(3) 0.18246(12) 0.0633(2) 0.0574(11) Uani 1 1 d . . .
H15 H 0.0930 0.1987 0.0148 0.069 Uiso 1 1 calc R . .
C33 C 0.1505(3) 0.03897(13) 0.4152(2) 0.0498(10) Uani 1 1 d . . .
C22 C 0.4783(3) 0.07729(13) 0.3514(2) 0.0497(10) Uani 1 1 d D . .
H22A H 0.4585 0.1066 0.3257 0.060 Uiso 1 1 calc R A 1
H22B H 0.4715 0.0798 0.4091 0.060 Uiso 1 1 calc R A 1
C13 C 0.2876(3) 0.04797(11) 0.3293(2) 0.0370(8) Uani 1 1 d . . .
C12 C 0.4015(3) 0.04025(11) 0.31230(19) 0.0411(9) Uani 1 1 d . A .
H12 H 0.4255 0.0114 0.3393 0.049 Uiso 1 1 calc R . .
C25 C 0.0803(3) 0.20109(13) 0.1370(3) 0.0658(12) Uani 1 1 d . . .
H25A H 0.1171 0.1870 0.1865 0.079 Uiso 1 1 calc R . .
H25B H 0.0932 0.2339 0.1410 0.079 Uiso 1 1 calc R . .
C54 C 0.1762(3) -0.00521(12) 0.1439(2) 0.0573(11) Uani 1 1 d . . .
H54 H 0.2348 0.0041 0.1190 0.069 Uiso 1 1 calc R . .
C94 C -0.0046(3) 0.00614(13) 0.1707(2) 0.0562(10) Uani 1 1 d . . .
C24 C 0.0174(3) 0.07128(13) 0.0098(2) 0.0569(11) Uani 1 1 d . . .
H24 H -0.0264 0.0501 -0.0212 0.068 Uiso 1 1 calc R . .
O4 O 0.9383(3) 0.26212(10) 0.7888(2) 0.1105(12) Uani 1 1 d . . .
C56 C 0.4200(3) 0.17588(12) 0.1300(2) 0.0539(10) Uani 1 1 d . . .
H56 H 0.4663 0.1569 0.1640 0.065 Uiso 1 1 calc R . .
C36 C 0.3945(4) 0.23893(15) 0.0436(3) 0.0754(13) Uani 1 1 d . . .
O6 O 1.0071(4) 0.18599(14) 0.8043(4) 0.181(2) Uani 1 1 d . . .
C84 C 0.0029(4) -0.03419(14) 0.2158(3) 0.0728(13) Uani 1 1 d . . .
H84 H -0.0558 -0.0443 0.2398 0.087 Uiso 1 1 calc R . .
O1 O 0.3892(4) 0.10205(12) 0.5362(2) 0.1360(15) Uani 1 1 d . . .
C63 C 0.3201(4) -0.00684(14) 0.4508(3) 0.0788(14) Uani 1 1 d . . .
H63A H 0.2793 -0.0189 0.4912 0.118 Uiso 1 1 calc R A .
H63B H 0.3834 0.0083 0.4777 0.118 Uiso 1 1 calc R . .
H63C H 0.3409 -0.0315 0.4177 0.118 Uiso 1 1 calc R . .
C16 C 0.2472(3) 0.19230(12) 0.0697(2) 0.0496(10) Uani 1 1 d . . .
C64 C 0.1829(4) -0.04571(14) 0.1890(3) 0.0707(13) Uani 1 1 d . . .
H64 H 0.2454 -0.0633 0.1943 0.085 Uiso 1 1 calc R . .
C34 C 0.0345(3) 0.11516(13) -0.0104(2) 0.0566(10) Uani 1 1 d . . .
H34 H 0.0046 0.1300 -0.0582 0.068 Uiso 1 1 calc R . .
O3 O 0.4384(4) 0.05827(13) 0.6529(3) 0.166(2) Uani 1 1 d . . .
C51 C 0.3086(4) 0.08291(14) -0.0243(2) 0.0644(12) Uani 1 1 d . . .
H51 H 0.2497 0.0686 -0.0067 0.077 Uiso 1 1 calc R . .
C74 C 0.0968(4) -0.05927(14) 0.2253(3) 0.0777(14) Uani 1 1 d . . .
H74 H 0.1017 -0.0858 0.2568 0.093 Uiso 1 1 calc R . .
C26 C 0.2836(4) 0.22952(14) 0.0289(3) 0.0731(13) Uani 1 1 d . . .
C46 C 0.4649(4) 0.21227(14) 0.0936(3) 0.0633(12) Uani 1 1 d . . .
O16 O 0.4330(3) 0.27592(14) 0.0041(2) 0.1227(14) Uani 1 1 d . . .
F5 F 0.7858(3) 0.15795(12) 0.8191(3) 0.1741(17) Uani 1 1 d . . .
C83 C -0.0275(3) 0.08156(16) 0.3816(3) 0.0816(14) Uani 1 1 d . . .
H83A H -0.0713 0.0884 0.3305 0.122 Uiso 1 1 calc R . .
H83B H -0.0242 0.1080 0.4167 0.122 Uiso 1 1 calc R . .
H83C H -0.0584 0.0563 0.4076 0.122 Uiso 1 1 calc R . .
O2 O 0.3415(3) 0.12747(16) 0.6598(2) 0.1415(15) Uani 1 1 d . . .
F6 F 0.7288(3) 0.22376(13) 0.8071(3) 0.1613(16) Uani 1 1 d . . .
F2 F 0.5303(5) 0.17386(16) 0.6187(4) 0.230(3) Uani 1 1 d . . .
C81 C 0.4826(4) 0.12334(16) -0.0793(3) 0.0816(14) Uani 1 1 d . . .
H81 H 0.5413 0.1371 -0.0985 0.098 Uiso 1 1 calc R . .
F4 F 0.7897(4) 0.1929(2) 0.7116(3) 0.228(3) Uani 1 1 d . . .
C71 C 0.3818(5) 0.12653(18) -0.1244(3) 0.0925(16) Uani 1 1 d . . .
H71 H 0.3731 0.1422 -0.1741 0.111 Uiso 1 1 calc R . .
F1 F 0.6145(4) 0.11502(18) 0.6149(4) 0.244(3) Uani 1 1 d . . .
C61 C 0.2940(4) 0.10688(16) -0.0972(3) 0.0828(15) Uani 1 1 d . . .
H61 H 0.2258 0.1096 -0.1274 0.099 Uiso 1 1 calc R . .
C104 C -0.2169(4) 0.00957(17) 0.2069(3) 0.1025(17) Uani 1 1 d . . .
H10A H -0.2221 -0.0217 0.1883 0.154 Uiso 1 1 calc R . .
H10B H -0.2863 0.0240 0.1955 0.154 Uiso 1 1 calc R . .
H10C H -0.1931 0.0102 0.2649 0.154 Uiso 1 1 calc R . .
C2 C 0.8048(5) 0.1975(2) 0.7895(5) 0.1099(19) Uani 1 1 d . . .
O5 O 0.9351(4) 0.22044(16) 0.9124(3) 0.1637(19) Uani 1 1 d . . .
C86 C 0.5835(4) 0.22184(17) 0.1118(3) 0.1072(18) Uani 1 1 d . . .
H86A H 0.6108 0.2293 0.0618 0.161 Uiso 1 1 calc R . .
H86B H 0.6200 0.1952 0.1360 0.161 Uiso 1 1 calc R . .
H86C H 0.5955 0.2472 0.1492 0.161 Uiso 1 1 calc R . .
C1 C 0.5369(6) 0.1335(3) 0.6420(6) 0.139(3) Uani 1 1 d . . .
F3 F 0.5607(4) 0.1356(2) 0.7245(3) 0.223(3) Uani 1 1 d . . .
C101 C 0.7177(4) 0.1197(2) -0.0008(3) 0.126(2) Uani 1 1 d . . .
H10D H 0.7167 0.1039 -0.0521 0.188 Uiso 1 1 calc R . .
H10E H 0.7888 0.1179 0.0297 0.188 Uiso 1 1 calc R . .
H10F H 0.6986 0.1512 -0.0110 0.188 Uiso 1 1 calc R . .
C66 C 0.2067(5) 0.25899(19) -0.0301(4) 0.146(3) Uani 1 1 d . . .
H66A H 0.2438 0.2859 -0.0447 0.219 Uiso 1 1 calc R . .
H66B H 0.1460 0.2679 -0.0039 0.219 Uiso 1 1 calc R . .
H66C H 0.1819 0.2416 -0.0786 0.219 Uiso 1 1 calc R . .
C73 C 0.1191(4) 0.04626(19) 0.5529(3) 0.115(2) Uani 1 1 d . . .
H73A H 0.1056 0.0777 0.5376 0.173 Uiso 1 1 calc R . .
H73B H 0.1896 0.0436 0.5842 0.173 Uiso 1 1 calc R . .
H73C H 0.0659 0.0360 0.5854 0.173 Uiso 1 1 calc R . .
C35 C -0.0402(4) 0.19230(18) 0.1320(3) 0.1049(18) Uani 1 1 d . . .
H35A H -0.0557 0.1622 0.1083 0.126 Uiso 1 1 calc R . .
H35B H -0.0782 0.2146 0.0949 0.126 Uiso 1 1 calc R . .
C76 C 0.4354(7) 0.3184(2) 0.0479(5) 0.202(4) Uani 1 1 d . . .
H76A H 0.3630 0.3288 0.0493 0.303 Uiso 1 1 calc R . .
H76B H 0.4739 0.3409 0.0208 0.303 Uiso 1 1 calc R . .
H76C H 0.4709 0.3139 0.1028 0.303 Uiso 1 1 calc R . .
O1S O 0.2591(4) 0.15818(15) 0.4355(2) 0.1093(12) Uani 1 1 d D . .
C1S C 0.2294(7) 0.1951(3) 0.4736(4) 0.190(4) Uani 1 1 d . . .
H1S1 H 0.2153 0.1868 0.5275 0.285 Uiso 1 1 calc R . .
H1S2 H 0.1653 0.2078 0.4431 0.285 Uiso 1 1 calc R . .
H1S3 H 0.2862 0.2175 0.4779 0.285 Uiso 1 1 calc R . .
O2W O 0.1235(4) 0.12390(18) 0.7019(3) 0.1829(19) Uani 1 1 d . . .
S15 S -0.09219(16) 0.19498(8) 0.22631(17) 0.1746(9) Uani 1 1 d . . .
C45 C -0.0830(7) 0.2490(3) 0.2451(7) 0.282(6) Uani 1 1 d . . .
H45A H -0.0121 0.2560 0.2726 0.423 Uiso 1 1 calc R . .
H45B H -0.1356 0.2576 0.2794 0.423 Uiso 1 1 calc R . .
H45C H -0.0958 0.2658 0.1945 0.423 Uiso 1 1 calc R . .
H2 H 0.295(4) 0.1621(15) 0.329(3) 0.079(18) Uiso 1 1 d . . .
H1 H 0.338(4) 0.1886(15) 0.281(3) 0.089(19) Uiso 1 1 d . . .
H1S H 0.311(6) 0.140(3) 0.470(5) 0.30(5) Uiso 1 1 d 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'
O O 0.0106 0.0060 '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'
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'
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
N13 Cu N16 169.53(11) . . ?
N13 Cu O1W 84.80(14) . . ?
N16 Cu O1W 84.94(15) . . ?
N13 Cu N24 93.57(11) . . ?
N16 Cu N24 91.54(12) . . ?
O1W Cu N24 130.74(13) . . ?
N13 Cu N21 91.50(11) . . ?
N16 Cu N21 95.88(11) . . ?
O1W Cu N21 123.34(13) . . ?
N24 Cu N21 105.91(11) . . ?
O3 S1 O1 114.7(3) . . ?
O3 S1 O2 116.9(3) . . ?
O1 S1 O2 111.7(3) . . ?
O3 S1 C1 105.7(4) . . ?
O1 S1 C1 104.0(4) . . ?
O2 S1 C1 101.9(3) . . ?
O6 S2 O4 116.8(3) . . ?
O6 S2 O5 112.2(3) . . ?
O4 S2 O5 114.3(3) . . ?
O6 S2 C2 105.3(3) . . ?
O4 S2 C2 103.8(3) . . ?
O5 S2 C2 102.4(3) . . ?
C91 S11 C101 104.8(2) . . ?
C94 S14 C104 104.8(2) . . ?
C42 S12 C32 101.0(3) . . ?
C22 C32 S12 114.2(4) . . ?
C32A S12A C42A 96.5(17) . . ?
C22 C32A S12A 112.1(16) . . ?
C31 N11 N21 111.4(3) . . ?
C31 N11 C12 125.1(3) . . ?
N21 N11 C12 122.6(3) . . ?
C11 N21 N11 105.2(3) . . ?
C11 N21 Cu 134.3(2) . . ?
N11 N21 Cu 117.08(19) . . ?
C14 N24 N14 105.5(3) . . ?
C14 N24 Cu 133.9(2) . . ?
N14 N24 Cu 116.5(2) . . ?
C34 N14 N24 111.3(3) . . ?
C34 N14 C15 126.5(3) . . ?
N24 N14 C15 121.0(3) . . ?
C53 N13 C13 118.6(3) . . ?
C53 N13 Cu 114.2(2) . . ?
C13 N13 Cu 126.8(2) . . ?
N21 C11 C21 110.2(3) . . ?
N21 C11 C41 122.7(3) . . ?
C21 C11 C41 127.1(3) . . ?
N24 C14 C24 109.1(3) . . ?
N24 C14 C44 123.1(3) . . ?
C24 C14 C44 127.7(3) . . ?
C33 O13 C73 115.6(3) . . ?
C33 C23 C13 117.6(3) . . ?
C33 C23 C63 119.9(3) . . ?
C13 C23 C63 122.5(3) . . ?
C51 C41 C91 119.5(4) . . ?
C51 C41 C11 120.6(4) . . ?
C91 C41 C11 119.8(4) . . ?
C54 C44 C94 118.9(3) . . ?
C54 C44 C14 120.3(4) . . ?
C94 C44 C14 120.7(3) . . ?
N11 C31 C21 107.3(3) . . ?
C53 C43 C33 116.6(3) . . ?
C53 C43 C83 120.4(4) . . ?
C33 C43 C83 123.0(4) . . ?
C81 C91 C41 118.3(4) . . ?
C81 C91 S11 124.0(4) . . ?
C41 C91 S11 117.8(3) . . ?
N13 C53 C43 124.3(3) . . ?
C31 C21 C11 105.9(3) . . ?
C56 N16 C16 118.0(3) . . ?
C56 N16 Cu 115.8(3) . . ?
C16 N16 Cu 125.7(3) . . ?
N14 C15 C16 113.0(3) . . ?
N14 C15 C25 110.6(3) . . ?
C16 C15 C25 111.8(3) . . ?
O13 C33 C43 120.0(3) . . ?
O13 C33 C23 118.6(4) . . ?
C43 C33 C23 121.3(3) . . ?
C32 C22 C12 111.5(3) . . ?
C32 C22 C32A 22.6(18) . . ?
C12 C22 C32A 133.6(19) . . ?
N13 C13 C23 121.6(3) . . ?
N13 C13 C12 118.3(3) . . ?
C23 C13 C12 119.9(3) . . ?
N11 C12 C13 114.1(3) . . ?
N11 C12 C22 111.2(3) . . ?
C13 C12 C22 111.8(3) . . ?
C35 C25 C15 113.3(4) . . ?
C44 C54 C64 121.1(4) . . ?
C84 C94 C44 119.5(4) . . ?
C84 C94 S14 122.8(4) . . ?
C44 C94 S14 117.7(3) . . ?
C34 C24 C14 106.8(3) . . ?
N16 C56 C46 124.9(4) . . ?
C46 C36 O16 119.4(4) . . ?
C46 C36 C26 122.3(4) . . ?
O16 C36 C26 118.3(5) . . ?
C74 C84 C94 120.3(4) . . ?
N16 C16 C26 122.1(4) . . ?
N16 C16 C15 117.5(3) . . ?
C26 C16 C15 120.3(4) . . ?
C74 C64 C54 119.3(4) . . ?
N14 C34 C24 107.3(3) . . ?
C41 C51 C61 121.9(4) . . ?
C64 C74 C84 120.8(4) . . ?
C16 C26 C36 117.0(4) . . ?
C16 C26 C66 121.7(4) . . ?
C36 C26 C66 121.3(4) . . ?
C36 C46 C56 115.7(4) . . ?
C36 C46 C86 123.6(4) . . ?
C56 C46 C86 120.7(4) . . ?
C36 O16 C76 115.0(5) . . ?
C71 C81 C91 120.7(4) . . ?
C61 C71 C81 120.8(4) . . ?
C71 C61 C51 118.9(5) . . ?
F4 C2 F6 106.2(6) . . ?
F4 C2 F5 106.2(6) . . ?
F6 C2 F5 105.5(6) . . ?
F4 C2 S2 112.1(5) . . ?
F6 C2 S2 113.0(5) . . ?
F5 C2 S2 113.3(5) . . ?
F2 C1 F1 108.8(9) . . ?
F2 C1 F3 105.2(7) . . ?
F1 C1 F3 107.8(8) . . ?
F2 C1 S1 115.3(7) . . ?
F1 C1 S1 113.0(5) . . ?
F3 C1 S1 106.1(6) . . ?
C25 C35 S15 115.4(4) . . ?
C45 S15 C35 100.8(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
Cu N13 1.988(3) . ?
Cu N16 1.997(3) . ?
Cu O1W 2.040(3) . ?
Cu N24 2.105(3) . ?
Cu N21 2.117(3) . ?
S1 O3 1.360(3) . ?
S1 O1 1.391(3) . ?
S1 O2 1.416(4) . ?
S1 C1 1.802(8) . ?
S2 O6 1.389(4) . ?
S2 O4 1.407(3) . ?
S2 O5 1.422(4) . ?
S2 C2 1.783(7) . ?
S11 C91 1.753(5) . ?
S11 C101 1.790(5) . ?
S14 C94 1.759(4) . ?
S14 C104 1.783(5) . ?
S12 C42 1.652(7) . ?
S12 C32 1.795(5) . ?
C32 C22 1.519(5) . ?
S12A C32A 1.732(19) . ?
S12A C42A 1.816(17) . ?
C32A C22 1.53(2) . ?
N11 C31 1.337(4) . ?
N11 N21 1.359(3) . ?
N11 C12 1.466(4) . ?
N21 C11 1.344(4) . ?
N24 C14 1.347(4) . ?
N24 N14 1.353(3) . ?
N14 C34 1.340(4) . ?
N14 C15 1.471(4) . ?
N13 C53 1.340(4) . ?
N13 C13 1.343(4) . ?
C11 C21 1.388(5) . ?
C11 C41 1.486(5) . ?
C14 C24 1.392(5) . ?
C14 C44 1.477(5) . ?
O13 C33 1.365(4) . ?
O13 C73 1.430(5) . ?
C23 C33 1.390(5) . ?
C23 C13 1.402(4) . ?
C23 C63 1.505(5) . ?
C41 C51 1.370(5) . ?
C41 C91 1.403(5) . ?
C44 C54 1.378(5) . ?
C44 C94 1.396(5) . ?
C31 C21 1.368(5) . ?
C43 C53 1.375(5) . ?
C43 C33 1.381(5) . ?
C43 C83 1.512(5) . ?
C91 C81 1.398(5) . ?
N16 C56 1.341(4) . ?
N16 C16 1.343(4) . ?
C15 C16 1.506(5) . ?
C15 C25 1.527(5) . ?
C22 C12 1.527(5) . ?
C13 C12 1.508(5) . ?
C25 C35 1.521(6) . ?
C54 C64 1.392(5) . ?
C94 C84 1.388(5) . ?
C24 C34 1.347(5) . ?
C56 C46 1.377(5) . ?
C36 C46 1.363(6) . ?
C36 O16 1.381(5) . ?
C36 C26 1.402(6) . ?
C84 C74 1.375(6) . ?
C16 C26 1.387(5) . ?
C64 C74 1.361(6) . ?
C51 C61 1.380(5) . ?
C26 C66 1.533(6) . ?
C46 C86 1.499(6) . ?
O16 C76 1.430(7) . ?
F5 C2 1.286(6) . ?
F6 C2 1.286(7) . ?
F2 C1 1.238(9) . ?
C81 C71 1.377(6) . ?
F4 C2 1.278(7) . ?
C71 C61 1.369(6) . ?
F1 C1 1.246(7) . ?
C1 F3 1.352(9) . ?
C35 S15 1.769(6) . ?
O1S C1S 1.326(7) . ?
S15 C45 1.607(9) . ?
