#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203290.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_7203290
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            'C50 H51 Cl2 Cu N4 O9.5 S4'
_chemical_formula_weight         1122.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                90.00
_cell_angle_beta                 99.713(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7535(8)
_cell_length_b                   10.3848(6)
_cell_length_c                   35.2904(19)
_cell_measurement_reflns_used    11689
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.28
_cell_volume                     5329.4(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            37365
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0671
_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)+(0.0640P)²+18.8264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                7217
_reflns_number_total             9390
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b601230b.txt
_cod_data_source_block           (5)
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C50 H51 Cl2 Cu N4 O9.50 S4'
_cod_database_code               7203290
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Cu1 Cu 0.0000 -0.23245(7) 0.2500 0.0307(2) Uani 1 2 d S . .
N1 N -0.0086(4) -0.0990(4) 0.21039(12) 0.0540(13) Uani 1 1 d D . .
H1A H -0.016(5) -0.024(4) 0.215(2) 0.081 Uiso 1 1 d D . .
S1 S -0.04528(11) -0.13063(12) 0.16622(3) 0.0453(3) Uani 1 1 d . . .
C1 C 0.0000(4) -0.0137(5) 0.13747(13) 0.0412(12) Uani 1 1 d . . .
C2 C -0.0049(4) 0.1155(5) 0.14481(15) 0.0515(14) Uani 1 1 d . . .
H2 H -0.0357 0.1451 0.1647 0.062 Uiso 1 1 calc R . .
C3 C 0.0351(5) 0.2018(6) 0.12310(16) 0.0599(16) Uani 1 1 d . . .
H3 H 0.0334 0.2911 0.1287 0.072 Uiso 1 1 calc R . .
C4 C 0.0770(4) 0.1614(7) 0.09363(16) 0.0572(16) Uani 1 1 d . . .
H4 H 0.1032 0.2224 0.0786 0.069 Uiso 1 1 calc R . .
C5 C 0.0814(4) 0.0327(7) 0.08575(16) 0.0611(17) Uani 1 1 d . . .
H5 H 0.1106 0.0047 0.0652 0.073 Uiso 1 1 calc R . .
C6 C 0.0430(4) -0.0580(6) 0.10783(15) 0.0550(15) Uani 1 1 d . . .
H6 H 0.0463 -0.1475 0.1027 0.066 Uiso 1 1 calc R . .
C7 C -0.1664(4) -0.0969(5) 0.15468(16) 0.0516(14) Uani 1 1 d . . .
C8 C -0.2141(5) -0.0616(7) 0.1834(2) 0.0702(19) Uani 1 1 d . . .
H8 H -0.1827 -0.0457 0.2088 0.084 Uiso 1 1 calc R . .
C9 C -0.3086(6) -0.0497(9) 0.1745(3) 0.093(3) Uani 1 1 d . . .
H9 H -0.3424 -0.0243 0.1939 0.112 Uiso 1 1 calc R . .
C10 C -0.3540(6) -0.0739(9) 0.1382(3) 0.094(3) Uani 1 1 d . . .
H10 H -0.4191 -0.0666 0.1326 0.113 Uiso 1 1 calc R . .
C11 C -0.3050(5) -0.1094(8) 0.1095(2) 0.082(2) Uani 1 1 d . . .
H11 H -0.3366 -0.1249 0.0841 0.099 Uiso 1 1 calc R . .
C12 C -0.2109(5) -0.1221(6) 0.11758(17) 0.0634(17) Uani 1 1 d . . .
H12 H -0.1771 -0.1476 0.0982 0.076 Uiso 1 1 calc R . .
N2 N 0.0493(3) -0.3664(4) 0.22047(12) 0.0384(10) Uani 1 1 d D . .
H2A H 0.039(4) -0.442(4) 0.2207(17) 0.058 Uiso 1 1 d D . .
S2 S 0.12921(9) -0.34170(12) 0.19582(3) 0.0382(3) Uani 1 1 d . . .
C13 C 0.0944(3) -0.4116(4) 0.14921(13) 0.0325(10) Uani 1 1 d . . .
C14 C 0.0021(3) -0.4369(5) 0.13717(15) 0.0416(12) Uani 1 1 d . . .
H14 H -0.0399 -0.4317 0.1548 0.050 Uiso 1 1 calc R . .
C15 C -0.0282(4) -0.4699(6) 0.09927(17) 0.0529(14) Uani 1 1 d . . .
H15 H -0.0916 -0.4864 0.0905 0.063 Uiso 1 1 calc R . .
C16 C 0.0336(4) -0.4789(6) 0.07405(16) 0.0539(15) Uani 1 1 d . . .
H16 H 0.0121 -0.5003 0.0479 0.065 Uiso 1 1 calc R . .
C17 C 0.1249(4) -0.4573(6) 0.08624(15) 0.0494(14) Uani 1 1 d . . .
H17 H 0.1672 -0.4668 0.0689 0.059 Uiso 1 1 calc R . .
C18 C 0.1563(4) -0.4214(5) 0.12415(14) 0.0417(12) Uani 1 1 d . . .
H18 H 0.2196 -0.4037 0.1327 0.050 Uiso 1 1 calc R . .
C19 C 0.2258(4) -0.4369(7) 0.21499(15) 0.0513(14) Uani 1 1 d . . .
C20 C 0.2237(5) -0.5685(7) 0.21373(17) 0.0623(17) Uani 1 1 d . . .
H20 H 0.1717 -0.6125 0.2001 0.075 Uiso 1 1 calc R . .
C21 C 0.2994(6) -0.6371(10) 0.2328(2) 0.093(3) Uani 1 1 d . . .
H21 H 0.2993 -0.7286 0.2326 0.111 Uiso 1 1 calc R . .
C22 C 0.3745(7) -0.5704(15) 0.2520(3) 0.121(5) Uani 1 1 d . . .
H22 H 0.4262 -0.6171 0.2647 0.145 Uiso 1 1 calc R . .
C23 C 0.3760(6) -0.4397(15) 0.2532(2) 0.120(4) Uani 1 1 d . . .
H23 H 0.4283 -0.3959 0.2666 0.144 Uiso 1 1 calc R . .
C24 C 0.3012(4) -0.3704(9) 0.23470(18) 0.080(2) Uani 1 1 d . . .
H24 H 0.3013 -0.2789 0.2355 0.096 Uiso 1 1 calc R . .
Cu2 Cu 0.5000 0.5000 0.0000 0.0466(3) Uani 1 2 d S . .
N3 N 0.4403(3) 0.4501(5) 0.04366(12) 0.0506(12) Uani 1 1 d D . .
H3A H 0.387(3) 0.433(7) 0.0409(19) 0.076 Uiso 1 1 d D . .
S3 S 0.47363(9) 0.49837(16) 0.08697(3) 0.0490(4) Uani 1 1 d . . .
C25 C 0.4397(3) 0.3791(6) 0.11827(13) 0.0448(13) Uani 1 1 d . . .
C26 C 0.5086(4) 0.3266(7) 0.14548(15) 0.0552(16) Uani 1 1 d . . .
H26 H 0.5696 0.3589 0.1487 0.066 Uiso 1 1 calc R . .
C27 C 0.4860(4) 0.2253(7) 0.16806(16) 0.0616(17) Uani 1 1 d . . .
H27 H 0.5323 0.1879 0.1868 0.074 Uiso 1 1 calc R . .
C28 C 0.3975(5) 0.1788(7) 0.16342(17) 0.0635(17) Uani 1 1 d . . .
H28 H 0.3830 0.1085 0.1785 0.076 Uiso 1 1 calc R . .
C29 C 0.3299(4) 0.2349(7) 0.13664(18) 0.0649(17) Uani 1 1 d . . .
H29 H 0.2685 0.2042 0.1340 0.078 Uiso 1 1 calc R . .
C30 C 0.3501(4) 0.3346(6) 0.11373(16) 0.0547(15) Uani 1 1 d . . .
H30 H 0.3034 0.3721 0.0952 0.066 Uiso 1 1 calc R . .
C31 C 0.4040(3) 0.6319(6) 0.09747(14) 0.0456(13) Uani 1 1 d . . .
C32 C 0.4185(4) 0.6853(7) 0.13445(16) 0.0605(17) Uani 1 1 d . . .
H32 H 0.4610 0.6472 0.1546 0.073 Uiso 1 1 calc R . .
C33 C 0.3700(5) 0.7946(8) 0.14122(19) 0.072(2) Uani 1 1 d . . .
H33 H 0.3798 0.8324 0.1661 0.086 Uiso 1 1 calc R . .
C34 C 0.3072(5) 0.8493(7) 0.11213(19) 0.0663(17) Uani 1 1 d . . .
H34 H 0.2729 0.9229 0.1172 0.080 Uiso 1 1 calc R . .
C35 C 0.2943(4) 0.7968(7) 0.07568(18) 0.0617(16) Uani 1 1 d . . .
H35 H 0.2517 0.8352 0.0557 0.074 Uiso 1 1 calc R . .
C36 C 0.3432(4) 0.6881(6) 0.06800(15) 0.0519(14) Uani 1 1 d . . .
H36 H 0.3350 0.6528 0.0428 0.062 Uiso 1 1 calc R . .
N4 N 0.6251(3) 0.4736(5) 0.03096(12) 0.0431(11) Uani 1 1 d D . .
H4A H 0.666(3) 0.512(6) 0.0240(18) 0.065 Uiso 1 1 d D . .
S4 S 0.65519(8) 0.34845(13) 0.05585(3) 0.0410(3) Uani 1 1 d . . .
C37 C 0.7138(3) 0.3964(5) 0.10288(13) 0.0349(11) Uani 1 1 d . . .
C38 C 0.7484(4) 0.2996(6) 0.12870(14) 0.0454(13) Uani 1 1 d . . .
H38 H 0.7469 0.2120 0.1208 0.055 Uiso 1 1 calc R . .
C39 C 0.7850(4) 0.3343(7) 0.16628(15) 0.0554(16) Uani 1 1 d . . .
H39 H 0.8092 0.2700 0.1843 0.066 Uiso 1 1 calc R . .
C40 C 0.7864(3) 0.4596(7) 0.17716(15) 0.0498(15) Uani 1 1 d . . .
H40 H 0.8116 0.4819 0.2029 0.060 Uiso 1 1 calc R . .
C41 C 0.7518(4) 0.5561(6) 0.15149(15) 0.0486(13) Uani 1 1 d . . .
H41 H 0.7531 0.6434 0.1596 0.058 Uiso 1 1 calc R . .
C42 C 0.7147(3) 0.5233(5) 0.11339(15) 0.0423(12) Uani 1 1 d . . .
H42 H 0.6907 0.5877 0.0953 0.051 Uiso 1 1 calc R . .
C43 C 0.7493(4) 0.2691(5) 0.03902(14) 0.0457(13) Uani 1 1 d . . .
C44 C 0.8183(4) 0.3369(6) 0.02608(16) 0.0515(14) Uani 1 1 d . . .
H44 H 0.8169 0.4283 0.0257 0.062 Uiso 1 1 calc R . .
C45 C 0.8900(4) 0.2718(7) 0.01367(18) 0.0673(19) Uani 1 1 d . . .
H45 H 0.9368 0.3180 0.0040 0.081 Uiso 1 1 calc R . .
C46 C 0.8925(7) 0.1408(9) 0.0155(2) 0.094(3) Uani 1 1 d . . .
H46 H 0.9415 0.0957 0.0071 0.112 Uiso 1 1 calc R . .
C47 C 0.8280(10) 0.0760(8) 0.0288(3) 0.119(4) Uani 1 1 d . . .
H47 H 0.8328 -0.0150 0.0309 0.142 Uiso 1 1 calc R . .
C48 C 0.7531(7) 0.1370(7) 0.0398(2) 0.093(3) Uani 1 1 d . . .
H48 H 0.7052 0.0883 0.0477 0.112 Uiso 1 1 calc R . .
Cl1 Cl 0.0000 -0.73990(15) 0.2500 0.0369(4) Uani 1 2 d SDU . .
O1 O 0.0047(3) -0.6595(4) 0.21735(12) 0.0627(11) Uani 1 1 d DU . .
O2 O -0.0789(3) -0.8213(4) 0.24157(13) 0.0683(12) Uani 1 1 d DU . .
Cl2 Cl 0.5000 -0.0684(4) 0.2500 0.0992(10) Uani 1 2 d SDU . .
O3 O 0.5110(5) -0.1344(10) 0.21867(19) 0.162(4) Uani 1 1 d DU A .
O4 O 0.3907(7) -0.0279(16) 0.2379(3) 0.142(7) Uani 0.568(18) 1 d PDU A 1
O4X O 0.4580(11) 0.0485(11) 0.2497(4) 0.094(6) Uiso 0.432(18) 1 d PDU . 2
Cl3 Cl 0.80580(13) 0.71918(18) -0.00090(4) 0.0684(5) Uani 1 1 d U . .
O5 O 0.7680(5) 0.6110(6) -0.02141(17) 0.109(2) Uani 1 1 d U . .
O6 O 0.7608(6) 0.7263(8) 0.03047(17) 0.148(3) Uani 1 1 d U . .
O7 O 0.7810(6) 0.8211(7) -0.02795(17) 0.134(3) Uani 1 1 d U . .
O8 O 0.8918(4) 0.7292(14) 0.0096(3) 0.229(6) Uani 1 1 d U . .
O9 O 0.5000 1.0000 0.0000 0.149(5) Uani 1 2 d S . .
C49 C 0.5498(9) 0.9289(13) -0.0586(4) 0.146(5) Uani 1 1 d . . .
C50 C 0.5321(14) 1.0220(19) -0.0375(6) 0.095(5) Uani 0.50 1 d P B 1
C50X C 0.5388(17) 0.908(2) -0.0183(8) 0.142(10) Uani 0.50 1 d P B 2
O10 O 0.5392(7) 0.7428(9) 0.0261(3) 0.076(3) Uani 0.50 1 d P C 1
O10X O 0.2326(16) -0.003(2) 0.2134(7) 0.247(14) Uani 0.50 1 d P D 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N2 Cu1 N2 89.1(2) 2 . ?
N2 Cu1 N1 96.22(18) 2 2 ?
N2 Cu1 N1 154.3(2) . 2 ?
N2 Cu1 N1 154.3(2) 2 . ?
N2 Cu1 N1 96.22(18) . . ?
N1 Cu1 N1 89.8(3) 2 . ?
S1 N1 Cu1 121.5(3) . . ?
N1 S1 C1 108.5(3) . . ?
N1 S1 C7 110.0(3) . . ?
C1 S1 C7 101.1(2) . . ?
C2 C1 C6 120.7(5) . . ?
C2 C1 S1 121.5(4) . . ?
C6 C1 S1 117.8(4) . . ?
C1 C2 C3 119.4(5) . . ?
C4 C3 C2 121.1(6) . . ?
C3 C4 C5 119.9(6) . . ?
C4 C5 C6 120.4(5) . . ?
C1 C6 C5 118.4(6) . . ?
C8 C7 C12 121.7(7) . . ?
C8 C7 S1 119.8(5) . . ?
C12 C7 S1 118.1(5) . . ?
C7 C8 C9 118.5(7) . . ?
C10 C9 C8 121.0(8) . . ?
C9 C10 C11 120.0(8) . . ?
C12 C11 C10 120.3(8) . . ?
C11 C12 C7 118.6(7) . . ?
S2 N2 Cu1 123.5(2) . . ?
N2 S2 C19 108.8(2) . . ?
N2 S2 C13 108.1(2) . . ?
C19 S2 C13 102.2(2) . . ?
C18 C13 C14 120.9(4) . . ?
C18 C13 S2 120.1(4) . . ?
C14 C13 S2 118.3(4) . . ?
C15 C14 C13 119.1(5) . . ?
C16 C15 C14 120.0(5) . . ?
C17 C16 C15 120.7(5) . . ?
C16 C17 C18 119.9(5) . . ?
C13 C18 C17 119.2(5) . . ?
C20 C19 C24 121.6(7) . . ?
C20 C19 S2 122.2(5) . . ?
C24 C19 S2 115.9(6) . . ?
C19 C20 C21 118.8(8) . . ?
C22 C21 C20 119.3(10) . . ?
C23 C22 C21 121.6(9) . . ?
C22 C23 C24 119.8(10) . . ?
C23 C24 C19 118.9(10) . . ?
N3 Cu2 N3 180.0(2) 3_665 . ?
N3 Cu2 N4 91.71(18) 3_665 3_665 ?
N3 Cu2 N4 88.29(18) . 3_665 ?
N3 Cu2 N4 88.29(18) 3_665 . ?
N3 Cu2 N4 91.71(18) . . ?
N4 Cu2 N4 180.0(3) 3_665 . ?
S3 N3 Cu2 123.9(3) . . ?
N3 S3 C25 107.4(3) . . ?
N3 S3 C31 110.0(2) . . ?
C25 S3 C31 100.3(2) . . ?
C30 C25 C26 121.5(5) . . ?
C30 C25 S3 121.4(4) . . ?
C26 C25 S3 116.9(4) . . ?
C25 C26 C27 118.4(5) . . ?
C28 C27 C26 120.7(6) . . ?
C27 C28 C29 119.6(6) . . ?
C30 C29 C28 121.1(6) . . ?
C29 C30 C25 118.7(5) . . ?
C36 C31 C32 120.8(6) . . ?
C36 C31 S3 119.3(4) . . ?
C32 C31 S3 119.6(4) . . ?
C33 C32 C31 118.9(6) . . ?
C34 C33 C32 120.7(6) . . ?
C35 C34 C33 119.9(7) . . ?
C34 C35 C36 120.5(6) . . ?
C31 C36 C35 119.2(5) . . ?
S4 N4 Cu2 124.1(3) . . ?
N4 S4 C43 110.6(2) . . ?
N4 S4 C37 109.2(2) . . ?
C43 S4 C37 98.8(2) . . ?
C42 C37 C38 122.1(5) . . ?
C42 C37 S4 119.7(4) . . ?
C38 C37 S4 117.9(4) . . ?
C39 C38 C37 118.4(5) . . ?
C40 C39 C38 120.2(5) . . ?
C39 C40 C41 121.4(5) . . ?
C40 C41 C42 119.4(6) . . ?
C37 C42 C41 118.5(5) . . ?
C48 C43 C44 119.1(7) . . ?
C48 C43 S4 118.9(6) . . ?
C44 C43 S4 122.0(4) . . ?
C43 C44 C45 120.1(6) . . ?
C46 C45 C44 119.1(8) . . ?
C47 C46 C45 120.9(8) . . ?
C46 C47 C48 121.7(8) . . ?
C43 C48 C47 119.0(8) . . ?
O2 Cl1 O2 107.4(4) . 2 ?
O2 Cl1 O1 111.3(3) . 2 ?
O2 Cl1 O1 109.0(2) 2 2 ?
O2 Cl1 O1 109.0(2) . . ?
O2 Cl1 O1 111.3(3) 2 . ?
O1 Cl1 O1 108.8(4) 2 . ?
O3 Cl2 O3 118.1(9) . 2_655 ?
O3 Cl2 O4X 110.3(7) . 2_655 ?
O3 Cl2 O4X 124.7(7) 2_655 2_655 ?
O3 Cl2 O4X 124.7(7) . . ?
O3 Cl2 O4X 110.3(7) 2_655 . ?
O4X Cl2 O4X 53.9(13) 2_655 . ?
O3 Cl2 O4 99.6(6) . . ?
O3 Cl2 O4 95.5(5) 2_655 . ?
O4X Cl2 O4 101.4(11) 2_655 . ?
O4X Cl2 O4 49.3(7) . . ?
O3 Cl2 O4 95.5(5) . 2_655 ?
O3 Cl2 O4 99.6(6) 2_655 2_655 ?
O4X Cl2 O4 49.3(7) 2_655 2_655 ?
O4X Cl2 O4 101.4(11) . 2_655 ?
O4 Cl2 O4 150.5(12) . 2_655 ?
O4X O4X Cl2 63.0(7) 2_655 . ?
O8 Cl3 O6 110.7(6) . . ?
O8 Cl3 O5 120.6(7) . . ?
O6 Cl3 O5 104.7(4) . . ?
O8 Cl3 O7 105.4(6) . . ?
O6 Cl3 O7 113.0(5) . . ?
O5 Cl3 O7 102.3(4) . . ?
C50X O9 C50X 180(2) 3_675 . ?
C50X O9 C50 122.8(14) 3_675 . ?
C50X O9 C50 57.2(14) . . ?
C50X O9 C50 57.2(14) 3_675 3_675 ?
C50X O9 C50 122.8(14) . 3_675 ?
C50 O9 C50 180.0(5) . 3_675 ?
C50 C49 C50X 58.9(13) . . ?
C49 C50 O9 121.9(16) . . ?
O9 C50X C49 119(2) . . ?
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 N2 1.951(4) 2 ?
Cu1 N2 1.951(4) . ?
Cu1 N1 1.957(4) 2 ?
Cu1 N1 1.957(4) . ?
N1 S1 1.596(4) . ?
S1 C1 1.783(5) . ?
S1 C7 1.798(6) . ?
C1 C2 1.371(7) . ?
C1 C6 1.390(7) . ?
C2 C3 1.375(8) . ?
C3 C4 1.363(8) . ?
C4 C5 1.369(9) . ?
C5 C6 1.401(8) . ?
C7 C8 1.378(8) . ?
C7 C12 1.387(8) . ?
C8 C9 1.382(11) . ?
C9 C10 1.363(12) . ?
C10 C11 1.392(11) . ?
C11 C12 1.375(10) . ?
N2 S2 1.599(4) . ?
S2 C19 1.773(6) . ?
S2 C13 1.792(5) . ?
C13 C18 1.378(6) . ?
C13 C14 1.381(7) . ?
C14 C15 1.380(8) . ?
C15 C16 1.380(8) . ?
C16 C17 1.363(8) . ?
C17 C18 1.391(7) . ?
C19 C20 1.367(9) . ?
C19 C24 1.392(9) . ?
C20 C21 1.398(9) . ?
C21 C22 1.382(15) . ?
C22 C23 1.358(16) . ?
C23 C24 1.385(13) . ?
Cu2 N3 1.969(4) 3_665 ?
Cu2 N3 1.969(4) . ?
Cu2 N4 1.999(4) 3_665 ?
Cu2 N4 1.999(4) . ?
N3 S3 1.605(5) . ?
S3 C25 1.786(5) . ?
S3 C31 1.801(6) . ?
C25 C30 1.385(8) . ?
C25 C26 1.386(7) . ?
C26 C27 1.394(9) . ?
C27 C28 1.376(9) . ?
C28 C29 1.382(9) . ?
C29 C30 1.377(8) . ?
C31 C36 1.382(7) . ?
C31 C32 1.401(8) . ?
C32 C33 1.384(10) . ?
C33 C34 1.384(9) . ?
C34 C35 1.381(9) . ?
C35 C36 1.391(9) . ?
N4 S4 1.589(4) . ?
S4 C43 1.800(6) . ?
S4 C37 1.807(5) . ?
C37 C42 1.369(7) . ?
C37 C38 1.394(7) . ?
C38 C39 1.393(8) . ?
C39 C40 1.356(9) . ?
C40 C41 1.389(8) . ?
C41 C42 1.405(7) . ?
C43 C48 1.373(8) . ?
C43 C44 1.378(8) . ?
C44 C45 1.387(8) . ?
C45 C46 1.362(11) . ?
C46 C47 1.315(14) . ?
C47 C48 1.384(13) . ?
Cl1 O2 1.428(4) . ?
Cl1 O2 1.428(4) 2 ?
Cl1 O1 1.434(4) 2 ?
Cl1 O1 1.434(4) . ?
Cl2 O3 1.334(6) . ?
Cl2 O3 1.334(6) 2_655 ?
Cl2 O4X 1.362(10) 2_655 ?
Cl2 O4X 1.362(10) . ?
Cl2 O4 1.652(9) . ?
Cl2 O4 1.652(9) 2_655 ?
O4X O4X 1.23(3) 2_655 ?
Cl3 O8 1.265(7) . ?
Cl3 O6 1.386(5) . ?
Cl3 O5 1.400(6) . ?
Cl3 O7 1.431(7) . ?
O9 C50X 1.34(2) 3_675 ?
O9 C50X 1.34(2) . ?
O9 C50 1.497(19) . ?
O9 C50 1.497(19) 3_675 ?
C49 C50 1.27(2) . ?
C49 C50X 1.48(3) . ?
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 O2 0.80(4) 2.54(4) 3.315(6) 161(7) 1_565
N2 H2A O1 0.80(4) 2.32(4) 3.113(6) 176(6) .
N3 H3A O5 0.80(4) 2.32(4) 3.106(8) 170(7) 3_665
N4 H4A O5 0.80(4) 2.59(4) 3.349(8) 160(6) .
N4 H4A O6 0.80(4) 2.62(5) 3.303(8) 145(6) .
