#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:26:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179579 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/44/4504408.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_4504408
loop_
_publ_author_name
'Lenthall, Joseph T.'
'Anderson, Kirsty M.'
'Smith, Stephen J.'
'Steed, Jonathan W.'
_publ_section_title
;
 Crystal Packing in Equilibrating Systems:  A Single Crystal
 Containing Three Isomers of CuCl(1-pyridin-2-yl-3-p-tolyl-thiourea)2
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1858
_journal_paper_doi               10.1021/cg070533k
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety
'2(Cu(tTUP)2Cl), 4(Cu(tTUP)4(mu-Cl)2, 2(Cu(mu-tTUP)4Cl2)'
_chemical_formula_sum            'C208 H208 Cl8 Cu8 N48 S16'
_chemical_formula_weight         4685.10
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.369(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.271(2)
_cell_length_b                   19.6049(14)
_cell_length_c                   21.8179(16)
_cell_measurement_temperature    120(2)
_cell_volume                     10597.3(14)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART 1k'
_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  0.1798
_diffrn_reflns_av_sigmaI/netI    0.1530
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            151259
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.859730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         28416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0776
_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)+(0.0295P)²+8.0744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                14717
_reflns_number_total             28416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070533ksi20070612_092324.cif
_cod_data_source_block           c:\kirsty~1\crysta~1\joe\07srv109\work\ttupsad
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        10597.4(14)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4504408
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
Cu1 Cu 0.40880(2) 0.42307(3) 0.43013(3) 0.02398(13) Uani 1 1 d .
Cu2 Cu 0.03966(2) 0.42259(3) 0.51883(3) 0.02593(14) Uani 1 1 d .
Cu3 Cu 0.26485(2) 0.91293(3) 0.58249(3) 0.02290(13) Uani 1 1 d .
Cu4 Cu 0.25132(2) 0.91658(3) 0.45156(3) 0.02273(13) Uani 1 1 d .
Cl1 Cl 0.42124(4) 0.31070(5) 0.41021(5) 0.0273(3) Uani 1 1 d .
Cl10 Cl -0.04606(4) 0.46668(5) 0.43827(5) 0.0218(2) Uani 1 1 d .
Cl20 Cl 0.27834(4) 0.80749(5) 0.63448(5) 0.0235(2) Uani 1 1 d .
Cl21 Cl 0.23521(5) 1.02009(5) 0.39909(5) 0.0257(3) Uani 1 1 d .
S1 S 0.34994(5) 0.45680(5) 0.48788(6) 0.0253(3) Uani 1 1 d .
S2 S 0.45706(5) 0.50363(6) 0.39510(6) 0.0307(3) Uani 1 1 d .
S101 S 0.01584(5) 0.33425(6) 0.57374(5) 0.0252(3) Uani 1 1 d .
S102 S 0.10258(4) 0.37923(5) 0.46845(5) 0.0213(3) Uani 1 1 d .
S201 S 0.23431(5) 1.00143(6) 0.63304(6) 0.0242(3) Uani 1 1 d .
S202 S 0.33284(4) 0.95234(5) 0.53564(5) 0.0190(2) Uani 1 1 d .
S203 S 0.18564(4) 0.87430(5) 0.50055(5) 0.0209(3) Uani 1 1 d .
S204 S 0.28537(5) 0.82982(5) 0.40175(5) 0.0216(3) Uani 1 1 d .
N1N N 0.29671(14) 0.39246(17) 0.56632(16) 0.0218(9) Uani 1 1 d .
H1N H 0.2884 0.3537 0.5824 0.026 Uiso 1 1 calc R
N2N N 0.34217(14) 0.32395(17) 0.50876(17) 0.0226(9) Uani 1 1 d .
H2N H 0.3649 0.3229 0.4830 0.027 Uiso 1 1 calc R
N3N N 0.29212(14) 0.25634(17) 0.56600(17) 0.0233(9) Uani 1 1 d .
N4N N 0.54023(14) 0.50692(18) 0.33506(17) 0.0250(9) Uani 1 1 d .
H4N H 0.5626 0.4833 0.3171 0.030 Uiso 1 1 calc R
N5N N 0.50768(13) 0.40073(17) 0.35207(16) 0.0192(8) Uani 1 1 d .
H5N H 0.4848 0.3774 0.3695 0.023 Uiso 1 1 calc R
N6N N 0.57280(14) 0.39238(18) 0.28895(17) 0.0228(9) Uani 1 1 d .
N11N N -0.03917(14) 0.31871(17) 0.66531(17) 0.0239(9) Uani 1 1 d .
H11N H -0.0556 0.3364 0.6936 0.029 Uiso 1 1 calc R
N12N N -0.02265(14) 0.43006(17) 0.63864(16) 0.0219(8) Uani 1 1 d .
H12N H -0.0069 0.4564 0.6149 0.026 Uiso 1 1 calc R
N13N N -0.07223(16) 0.42964(19) 0.71969(18) 0.0320(10) Uani 1 1 d .
N14N N 0.18469(14) 0.43397(17) 0.42174(17) 0.0236(9) Uani 1 1 d .
H14N H 0.2006 0.4721 0.4141 0.028 Uiso 1 1 calc R
N15N N 0.13174(13) 0.50792(16) 0.46433(16) 0.0191(8) Uani 1 1 d .
H15N H 0.1019 0.5132 0.4789 0.023 Uiso 1 1 calc R
N16N N 0.19939(16) 0.56726(19) 0.4260(2) 0.0356(11) Uani 1 1 d .
N21N N 0.17026(14) 1.01252(17) 0.71594(16) 0.0215(8) Uani 1 1 d .
H21N H 0.1523 0.9931 0.7419 0.026 Uiso 1 1 calc R
N22N N 0.19302(14) 0.90288(17) 0.69198(16) 0.0207(8) Uani 1 1 d .
H22N H 0.2119 0.8779 0.6706 0.025 Uiso 1 1 calc R
N23N N 0.13578(14) 0.89930(18) 0.76510(16) 0.0221(9) Uani 1 1 d .
N24N N 0.41498(13) 0.89270(17) 0.49297(16) 0.0198(8) Uani 1 1 d .
H24N H 0.4352 0.8562 0.4930 0.024 Uiso 1 1 calc R
N25N N 0.36603(13) 0.82402(16) 0.54680(15) 0.0172(8) Uani 1 1 d .
H25N H 0.3450 0.8233 0.5745 0.021 Uiso 1 1 calc R
N26N N 0.43055(14) 0.75821(18) 0.50858(16) 0.0220(8) Uani 1 1 d .
N27N N 0.09616(13) 0.92699(17) 0.53221(16) 0.0201(8) Uani 1 1 d .
H27N H 0.0748 0.9626 0.5312 0.024 Uiso 1 1 calc R
N28N N 0.14457(13) 0.99916(17) 0.48101(16) 0.0200(8) Uani 1 1 d .
H28N H 0.1699 1.0024 0.4586 0.024 Uiso 1 1 calc R
N29N N 0.07259(14) 1.05755(17) 0.51223(16) 0.0205(8) Uani 1 1 d .
N30N N 0.33143(14) 0.81970(17) 0.30198(16) 0.0221(9) Uani 1 1 d .
H30N H 0.3475 0.8394 0.2743 0.026 Uiso 1 1 calc R
N31N N 0.31632(14) 0.92918(16) 0.33404(16) 0.0203(8) Uani 1 1 d .
H31N H 0.3038 0.9542 0.3615 0.024 Uiso 1 1 calc R
N32N N 0.35956(14) 0.93260(18) 0.24771(17) 0.0243(9) Uani 1 1 d .
C1 C 0.32810(17) 0.3877(2) 0.5240(2) 0.0209(10) Uani 1 1 d .
C2 C 0.32669(17) 0.2598(2) 0.5270(2) 0.0196(10) Uani 1 1 d .
C3 C 0.34656(18) 0.2026(2) 0.5009(2) 0.0250(11) Uani 1 1 d .
H3 H 0.3725 0.2072 0.4750 0.030 Uiso 1 1 calc R
C4 C 0.32782(18) 0.1394(2) 0.5136(2) 0.0276(11) Uani 1 1 d .
H4A H 0.3399 0.0996 0.4957 0.033 Uiso 1 1 calc R
C5 C 0.2907(2) 0.1348(2) 0.5531(2) 0.0338(12) Uani 1 1 d .
H5 H 0.2767 0.0919 0.5623 0.041 Uiso 1 1 calc R
C6 C 0.27505(19) 0.1933(2) 0.5782(2) 0.0311(12) Uani 1 1 d .
H6 H 0.2506 0.1895 0.6061 0.037 Uiso 1 1 calc R
C7 C 0.27484(17) 0.4527(2) 0.58876(19) 0.0188(10) Uani 1 1 d .
C8 C 0.22076(17) 0.4525(2) 0.59284(19) 0.0195(10) Uani 1 1 d .
H8 H 0.1993 0.4133 0.5804 0.023 Uiso 1 1 calc R
C9 C 0.19788(18) 0.5096(2) 0.6151(2) 0.0227(10) Uani 1 1 d .
H9 H 0.1609 0.5089 0.6179 0.027 Uiso 1 1 calc R
C10 C 0.22826(18) 0.5675(2) 0.6331(2) 0.0232(10) Uani 1 1 d .
C11 C 0.28273(18) 0.5664(2) 0.6299(2) 0.0245(11) Uani 1 1 d .
H11 H 0.3041 0.6059 0.6422 0.029 Uiso 1 1 calc R
C12 C 0.30682(18) 0.5091(2) 0.6093(2) 0.0232(10) Uani 1 1 d .
H12 H 0.3444 0.5086 0.6092 0.028 Uiso 1 1 calc R
C13 C 0.20396(19) 0.6308(2) 0.6562(2) 0.0323(12) Uani 1 1 d .
H13A H 0.1658 0.6341 0.6362 0.048 Uiso 1 1 calc R
H13B H 0.2232 0.6713 0.6457 0.048 Uiso 1 1 calc R
H13C H 0.2073 0.6281 0.7016 0.048 Uiso 1 1 calc R
C14 C 0.50464(17) 0.4695(2) 0.3590(2) 0.0202(10) Uani 1 1 d .
C15 C 0.54068(17) 0.3604(2) 0.32217(19) 0.0181(9) Uani 1 1 d .
C16 C 0.53812(17) 0.2897(2) 0.3280(2) 0.0230(10) Uani 1 1 d .
H16 H 0.5147 0.2690 0.3516 0.028 Uiso 1 1 calc R
C17 C 0.57099(18) 0.2507(2) 0.2980(2) 0.0269(11) Uani 1 1 d .
H17 H 0.5710 0.2024 0.3017 0.032 Uiso 1 1 calc R
C18 C 0.60404(18) 0.2825(2) 0.2625(2) 0.0289(11) Uani 1 1 d .
H18 H 0.6263 0.2566 0.2409 0.035 Uiso 1 1 calc R
C19 C 0.60325(18) 0.3525(2) 0.2599(2) 0.0277(11) Uani 1 1 d .
H19 H 0.6259 0.3742 0.2358 0.033 Uiso 1 1 calc R
C20 C 0.54744(16) 0.5792(2) 0.3343(2) 0.0219(10) Uani 1 1 d .
C21 C 0.54150(18) 0.6214(2) 0.3837(2) 0.0295(11) Uani 1 1 d .
H21 H 0.5324 0.6029 0.4205 0.035 Uiso 1 1 calc R
C22 C 0.54919(18) 0.6918(2) 0.3782(2) 0.0318(12) Uani 1 1 d .
H22 H 0.5446 0.7211 0.4114 0.038 Uiso 1 1 calc R
C23 C 0.56346(18) 0.7196(2) 0.3250(2) 0.0306(12) Uani 1 1 d .
C24 C 0.57008(18) 0.6757(2) 0.2776(2) 0.0317(12) Uani 1 1 d .
H24 H 0.5802 0.6938 0.2412 0.038 Uiso 1 1 calc R
C25 C 0.56241(17) 0.6064(2) 0.2817(2) 0.0282(11) Uani 1 1 d .
H25 H 0.5674 0.5773 0.2485 0.034 Uiso 1 1 calc R
C26 C 0.5723(2) 0.7964(2) 0.3206(3) 0.0432(14) Uani 1 1 d .
H26A H 0.5624 0.8108 0.2768 0.065 Uiso 1 1 calc R
H26B H 0.6103 0.8072 0.3368 0.065 Uiso 1 1 calc R
H26C H 0.5497 0.8206 0.3452 0.065 Uiso 1 1 calc R
C101 C -0.01754(17) 0.3619(2) 0.6293(2) 0.0214(10) Uani 1 1 d .
C102 C -0.04903(18) 0.4649(2) 0.6801(2) 0.0219(10) Uani 1 1 d .
C103 C -0.04915(18) 0.5363(2) 0.6766(2) 0.0238(11) Uani 1 1 d .
H103 H -0.0315 0.5593 0.6480 0.029 Uiso 1 1 calc R
C104 C -0.07539(18) 0.5720(2) 0.7157(2) 0.0293(11) Uani 1 1 d .
H104 H -0.0771 0.6204 0.7139 0.035 Uiso 1 1 calc R
C105 C -0.09952(19) 0.5363(2) 0.7581(2) 0.0341(13) Uani 1 1 d .
H10A H -0.1172 0.5599 0.7864 0.041 Uiso 1 1 calc R
C106 C -0.0972(2) 0.4660(2) 0.7583(2) 0.0398(14) Uani 1 1 d .
H10B H -0.1141 0.4420 0.7871 0.048 Uiso 1 1 calc R
C107 C -0.03743(18) 0.2462(2) 0.6609(2) 0.0221(10) Uani 1 1 d .
C108 C 0.01133(18) 0.2114(2) 0.6767(2) 0.0273(11) Uani 1 1 d .
H108 H 0.0441 0.2361 0.6884 0.033 Uiso 1 1 calc R
C109 C 0.0120(2) 0.1403(2) 0.6751(2) 0.0297(12) Uani 1 1 d .
H109 H 0.0454 0.1167 0.6857 0.036 Uiso 1 1 calc R
C110 C -0.0360(2) 0.1033(2) 0.6581(2) 0.0293(12) Uani 1 1 d .
C111 C -0.0837(2) 0.1397(2) 0.6426(2) 0.0280(11) Uani 1 1 d .
H111 H -0.1167 0.1156 0.6305 0.034 Uiso 1 1 calc R
C112 C -0.08448(18) 0.2099(2) 0.6440(2) 0.0242(10) Uani 1 1 d .
H112 H -0.1179 0.2334 0.6332 0.029 Uiso 1 1 calc R
C113 C -0.0352(2) 0.0261(2) 0.6569(3) 0.0476(15) Uani 1 1 d .
H11A H -0.0685 0.0084 0.6675 0.071 Uiso 1 1 calc R
H11B H -0.0041 0.0094 0.6873 0.071 Uiso 1 1 calc R
H11C H -0.0324 0.0105 0.6150 0.071 Uiso 1 1 calc R
C114 C 0.14264(16) 0.4426(2) 0.44998(19) 0.0182(10) Uani 1 1 d .
C115 C 0.16048(18) 0.5684(2) 0.4596(2) 0.0229(10) Uani 1 1 d .
C116 C 0.14726(18) 0.6261(2) 0.4906(2) 0.0261(11) Uani 1 1 d .
H116 H 0.1188 0.6252 0.5133 0.031 Uiso 1 1 calc R
C117 C 0.17668(19) 0.6846(2) 0.4874(2) 0.0347(12) Uani 1 1 d .
H117 H 0.1689 0.7249 0.5081 0.042 Uiso 1 1 calc R
C118 C 0.2180(2) 0.6841(2) 0.4534(3) 0.0417(14) Uani 1 1 d .
H118 H 0.2390 0.7238 0.4509 0.050 Uiso 1 1 calc R
C119 C 0.2275(2) 0.6255(3) 0.4239(3) 0.0501(16) Uani 1 1 d .
H119 H 0.2555 0.6256 0.4005 0.060 Uiso 1 1 calc R
C120 C 0.20812(17) 0.3741(2) 0.4019(2) 0.0201(10) Uani 1 1 d .
C121 C 0.23651(18) 0.3818(2) 0.3537(2) 0.0269(11) Uani 1 1 d .
H121 H 0.2377 0.4250 0.3343 0.032 Uiso 1 1 calc R
C122 C 0.26301(17) 0.3267(2) 0.3338(2) 0.0290(11) Uani 1 1 d .
H122 H 0.2829 0.3332 0.3016 0.035 Uiso 1 1 calc R
C123 C 0.26130(17) 0.2625(2) 0.3595(2) 0.0229(10) Uani 1 1 d .
C124 C 0.23238(17) 0.2553(2) 0.4074(2) 0.0238(10) Uani 1 1 d .
H124 H 0.2301 0.2115 0.4253 0.029 Uiso 1 1 calc R
C125 C 0.20681(17) 0.3102(2) 0.4298(2) 0.0237(10) Uani 1 1 d .
H125 H 0.1887 0.3042 0.4636 0.028 Uiso 1 1 calc R
C126 C 0.28937(19) 0.2026(2) 0.3368(2) 0.0342(12) Uani 1 1 d .
H12A H 0.2818 0.2020 0.2910 0.051 Uiso 1 1 calc R
H12B H 0.2762 0.1602 0.3524 0.051 Uiso 1 1 calc R
H12C H 0.3284 0.2065 0.3522 0.051 Uiso 1 1 calc R
C201 C 0.19642(17) 0.9712(2) 0.6831(2) 0.0198(10) Uani 1 1 d .
C202 C 0.16427(17) 0.8655(2) 0.7297(2) 0.0215(10) Uani 1 1 d .
C203 C 0.16824(17) 0.7946(2) 0.7283(2) 0.0241(11) Uani 1 1 d .
H203 H 0.1892 0.7728 0.7024 0.029 Uiso 1 1 calc R
C204 C 0.14092(18) 0.7573(2) 0.7654(2) 0.0275(11) Uani 1 1 d .
H20A H 0.1426 0.7088 0.7655 0.033 Uiso 1 1 calc R
C205 C 0.11099(18) 0.7909(2) 0.8028(2) 0.0288(11) Uani 1 1 d .
H20B H 0.0921 0.7662 0.8291 0.035 Uiso 1 1 calc R
C206 C 0.10929(17) 0.8612(2) 0.8008(2) 0.0254(11) Uani 1 1 d .
H206 H 0.0883 0.8840 0.8260 0.031 Uiso 1 1 calc R
C207 C 0.16905(16) 1.0854(2) 0.7125(2) 0.0188(9) Uani 1 1 d .
C208 C 0.18453(16) 1.1226(2) 0.7670(2) 0.0201(10) Uani 1 1 d .
H20C H 0.1974 1.1000 0.8056 0.024 Uiso 1 1 calc R
C209 C 0.18113(17) 1.1939(2) 0.7647(2) 0.0252(11) Uani 1 1 d .
H209 H 0.1921 1.2193 0.8022 0.030 Uiso 1 1 calc R
C210 C 0.16234(17) 1.2280(2) 0.7098(2) 0.0247(11) Uani 1 1 d .
C211 C 0.14735(18) 1.1902(2) 0.6554(2) 0.0286(11) Uani 1 1 d .
H21A H 0.1346 1.2130 0.6169 0.034 Uiso 1 1 calc R
C212 C 0.15076(17) 1.1197(2) 0.6564(2) 0.0261(11) Uani 1 1 d .
H212 H 0.1406 1.0946 0.6187 0.031 Uiso 1 1 calc R
C213 C 0.15554(19) 1.3050(2) 0.7084(3) 0.0376(13) Uani 1 1 d .
H21B H 0.1170 1.3164 0.6997 0.056 Uiso 1 1 calc R
H21C H 0.1726 1.3243 0.6756 0.056 Uiso 1 1 calc R
H21D H 0.1727 1.3241 0.7490 0.056 Uiso 1 1 calc R
C214 C 0.37467(16) 0.8863(2) 0.52423(19) 0.0170(9) Uani 1 1 d .
C215 C 0.38580(17) 0.7600(2) 0.53238(19) 0.0189(10) Uani 1 1 d .
C216 C 0.35633(18) 0.7019(2) 0.5428(2) 0.0238(10) Uani 1 1 d .
H216 H 0.3239 0.7056 0.5584 0.029 Uiso 1 1 calc R
C217 C 0.37614(19) 0.6392(2) 0.5294(2) 0.0275(11) Uani 1 1 d .
H217 H 0.3577 0.5986 0.5362 0.033 Uiso 1 1 calc R
C218 C 0.42330(19) 0.6360(2) 0.5058(2) 0.0276(11) Uani 1 1 d .
H218 H 0.4377 0.5933 0.4965 0.033 Uiso 1 1 calc R
C219 C 0.44846(19) 0.6957(2) 0.4962(2) 0.0292(11) Uani 1 1 d .
H219 H 0.4806 0.6931 0.4798 0.035 Uiso 1 1 calc R
C220 C 0.43001(16) 0.9499(2) 0.4596(2) 0.0207(10) Uani 1 1 d .
C221 C 0.43116(17) 1.0161(2) 0.4819(2) 0.0235(10) Uani 1 1 d .
H221 H 0.4207 1.0258 0.5205 0.028 Uiso 1 1 calc R
C222 C 0.44801(17) 1.0687(2) 0.4465(2) 0.0302(12) Uani 1 1 d .
H222 H 0.4477 1.1142 0.4612 0.036 Uiso 1 1 calc R
C223 C 0.46493(18) 1.0567(3) 0.3914(2) 0.0307(12) Uani 1 1 d .
C224 C 0.46509(18) 0.9893(3) 0.3715(2) 0.0325(12) Uani 1 1 d .
H224 H 0.4778 0.9792 0.3343 0.039 Uiso 1 1 calc R
C225 C 0.44712(18) 0.9365(2) 0.4045(2) 0.0278(11) Uani 1 1 d .
H225 H 0.4466 0.8911 0.3892 0.033 Uiso 1 1 calc R
C226 C 0.4837(2) 1.1146(3) 0.3545(3) 0.0468(15) Uani 1 1 d .
H22A H 0.4581 1.1526 0.3515 0.070 Uiso 1 1 calc R
H22B H 0.4855 1.0986 0.3125 0.070 Uiso 1 1 calc R
H22C H 0.5195 1.1300 0.3759 0.070 Uiso 1 1 calc R
C227 C 0.13868(16) 0.9364(2) 0.5051(2) 0.0192(10) Uani 1 1 d .
C228 C 0.11608(17) 1.0595(2) 0.48664(19) 0.0195(10) Uani 1 1 d .
C229 C 0.13542(18) 1.1197(2) 0.4642(2) 0.0231(10) Uani 1 1 d .
H229 H 0.1661 1.1194 0.4451 0.028 Uiso 1 1 calc R
C230 C 0.10836(18) 1.1792(2) 0.4711(2) 0.0272(11) Uani 1 1 d .
H230 H 0.1203 1.2210 0.4564 0.033 Uiso 1 1 calc R
C231 C 0.06363(18) 1.1786(2) 0.4993(2) 0.0260(11) Uani 1 1 d .
H231 H 0.0451 1.2195 0.5049 0.031 Uiso 1 1 calc R
C232 C 0.04711(17) 1.1172(2) 0.51895(19) 0.0212(10) Uani 1 1 d .
H232 H 0.0165 1.1163 0.5381 0.025 Uiso 1 1 calc R
C233 C 0.08003(16) 0.8681(2) 0.5625(2) 0.0208(10) Uani 1 1 d .
C234 C 0.07960(17) 0.8027(2) 0.5379(2) 0.0227(10) Uani 1 1 d .
H234 H 0.0921 0.7948 0.5002 0.027 Uiso 1 1 calc R
C235 C 0.06070(17) 0.7490(2) 0.5692(2) 0.0229(10) Uani 1 1 d .
H235 H 0.0620 0.7040 0.5534 0.027 Uiso 1 1 calc R
C236 C 0.04011(17) 0.7593(2) 0.6227(2) 0.0211(10) Uani 1 1 d .
C237 C 0.03878(17) 0.8256(2) 0.6453(2) 0.0229(10) Uani 1 1 d .
H237 H 0.0239 0.8341 0.6813 0.027 Uiso 1 1 calc R
C238 C 0.05896(16) 0.8794(2) 0.6156(2) 0.0209(10) Uani 1 1 d .
H238 H 0.0584 0.9243 0.6319 0.025 Uiso 1 1 calc R
C239 C 0.01841(19) 0.6998(2) 0.6545(2) 0.0305(12) Uani 1 1 d .
H23A H -0.0176 0.6877 0.6312 0.046 Uiso 1 1 calc R
H23B H 0.0162 0.7127 0.6973 0.046 Uiso 1 1 calc R
H23C H 0.0426 0.6606 0.6555 0.046 Uiso 1 1 calc R
C240 C 0.31289(16) 0.8606(2) 0.3419(2) 0.0192(10) Uani 1 1 d .
C241 C 0.33670(17) 0.9660(2) 0.2890(2) 0.0207(10) Uani 1 1 d .
C242 C 0.33279(18) 1.0373(2) 0.2897(2) 0.0250(11) Uani 1 1 d .
H242 H 0.3157 1.0595 0.3193 0.030 Uiso 1 1 calc R
C243 C 0.35383(18) 1.0744(2) 0.2472(2) 0.0277(11) Uani 1 1 d .
H243 H 0.3519 1.1228 0.2470 0.033 Uiso 1 1 calc R
C244 C 0.37800(18) 1.0404(2) 0.2044(2) 0.0282(11) Uani 1 1 d .
H244 H 0.3929 1.0649 0.1743 0.034 Uiso 1 1 calc R
C245 C 0.38004(18) 0.9702(2) 0.2062(2) 0.0275(11) Uani 1 1 d .
H245 H 0.3967 0.9471 0.1768 0.033 Uiso 1 1 calc R
C246 C 0.32768(17) 0.7469(2) 0.2998(2) 0.0192(10) Uani 1 1 d .
C247 C 0.30091(18) 0.7170(2) 0.2452(2) 0.0250(11) Uani 1 1 d .
H247 H 0.2849 0.7448 0.2109 0.030 Uiso 1 1 calc R
C248 C 0.29733(18) 0.6466(2) 0.2404(2) 0.0258(11) Uani 1 1 d .
H248 H 0.2792 0.6266 0.2023 0.031 Uiso 1 1 calc R
C249 C 0.31983(18) 0.6046(2) 0.2902(2) 0.0243(11) Uani 1 1 d .
C250 C 0.34680(17) 0.6362(2) 0.3445(2) 0.0235(10) Uani 1 1 d .
H250 H 0.3627 0.6088 0.3792 0.028 Uiso 1 1 calc R
C251 C 0.35112(17) 0.7064(2) 0.3497(2) 0.0226(10) Uani 1 1 d .
H251 H 0.3701 0.7267 0.3872 0.027 Uiso 1 1 calc R
C252 C 0.3156(2) 0.5277(2) 0.2847(2) 0.0377(13) Uani 1 1 d .
H25A H 0.2803 0.5153 0.2596 0.057 Uiso 1 1 calc R
H25B H 0.3195 0.5077 0.3265 0.057 Uiso 1 1 calc R
H25C H 0.3442 0.5104 0.2645 0.057 Uiso 1 1 calc R
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'
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
S2 Cu1 S1 117.14(5) . .
S2 Cu1 Cl1 121.05(5) . .
S1 Cu1 Cl1 121.78(4) . .
S101 Cu2 S102 104.81(4) . .
S101 Cu2 Cl10 120.08(5) . 3_566
S102 Cu2 Cl10 122.53(4) . 3_566
S101 Cu2 Cl10 109.51(4) . .
S102 Cu2 Cl10 111.10(4) . .
Cl10 Cu2 Cl10 86.91(4) 3_566 .
S201 Cu3 S202 108.33(4) . .
S201 Cu3 Cl20 117.93(5) . .
S202 Cu3 Cl20 117.40(4) . .
S201 Cu3 S203 105.98(4) . .
S202 Cu3 S203 110.12(4) . .
Cl20 Cu3 S203 95.58(4) . .
S201 Cu3 Cu4 119.29(4) . .
S202 Cu3 Cu4 59.43(3) . .
Cl20 Cu3 Cu4 119.35(4) . .
S203 Cu3 Cu4 50.72(3) . .
S204 Cu4 S203 109.15(4) . .
S204 Cu4 Cl21 117.58(4) . .
S203 Cu4 Cl21 118.09(4) . .
S204 Cu4 S202 102.67(4) . .
S203 Cu4 S202 108.48(4) . .
Cl21 Cu4 S202 98.70(4) . .
S204 Cu4 Cu3 118.98(4) . .
S203 Cu4 Cu3 58.16(3) . .
Cl21 Cu4 Cu3 119.79(4) . .
S202 Cu4 Cu3 50.35(3) . .
Cu2 Cl10 Cu2 93.09(4) 3_566 .
C1 S1 Cu1 109.69(15) . .
C14 S2 Cu1 111.50(15) . .
C101 S101 Cu2 110.93(16) . .
C114 S102 Cu2 110.35(14) . .
C201 S201 Cu3 109.60(15) . .
C214 S202 Cu3 110.25(14) . .
C214 S202 Cu4 96.92(14) . .
Cu3 S202 Cu4 70.23(3) . .
C227 S203 Cu4 110.00(15) . .
C227 S203 Cu3 101.95(15) . .
Cu4 S203 Cu3 71.12(4) . .
C240 S204 Cu4 110.50(15) . .
C1 N1N C7 128.1(4) . .
C1 N2N C2 131.0(4) . .
C2 N3N C6 116.5(4) . .
C14 N4N C20 130.0(4) . .
C14 N5N C15 131.5(4) . .
C19 N6N C15 116.6(4) . .
C101 N11N C107 124.6(4) . .
C101 N12N C102 130.2(4) . .
C102 N13N C106 116.8(4) . .
C114 N14N C120 131.3(4) . .
C114 N15N C115 130.3(4) . .
C115 N16N C119 116.9(4) . .
C201 N21N C207 125.7(4) . .
C201 N22N C202 130.7(4) . .
C202 N23N C206 116.5(4) . .
C214 N24N C220 129.7(4) . .
C214 N25N C215 129.3(3) . .
C215 N26N C219 116.4(4) . .
C227 N27N C233 130.0(4) . .
C227 N28N C228 129.3(4) . .
C228 N29N C232 118.0(4) . .
C240 N30N C246 126.2(4) . .
C240 N31N C241 129.9(4) . .
C241 N32N C245 117.4(4) . .
N1N C1 N2N 117.0(4) . .
N1N C1 S1 123.6(3) . .
N2N C1 S1 119.4(3) . .
N3N C2 C3 123.5(4) . .
N3N C2 N2N 118.8(4) . .
C3 C2 N2N 117.6(4) . .
C4 C3 C2 118.5(4) . .
C3 C4 C5 118.8(4) . .
C6 C5 C4 118.5(4) . .
N3N C6 C5 124.1(4) . .
C8 C7 C12 119.9(4) . .
C8 C7 N1N 118.2(4) . .
C12 C7 N1N 121.8(4) . .
C7 C8 C9 120.2(4) . .
C10 C9 C8 120.9(4) . .
C9 C10 C11 118.2(4) . .
C9 C10 C13 121.9(4) . .
C11 C10 C13 119.9(4) . .
C10 C11 C12 121.8(4) . .
C7 C12 C11 118.8(4) . .
N4N C14 N5N 116.2(4) . .
N4N C14 S2 123.7(3) . .
N5N C14 S2 120.1(3) . .
N6N C15 C16 123.7(4) . .
N6N C15 N5N 117.8(4) . .
C16 C15 N5N 118.4(4) . .
C17 C16 C15 117.6(4) . .
C16 C17 C18 119.9(4) . .
C19 C18 C17 117.6(4) . .
N6N C19 C18 124.6(4) . .
C25 C20 C21 120.1(4) . .
C25 C20 N4N 116.6(4) . .
C21 C20 N4N 123.2(4) . .
C20 C21 C22 118.8(4) . .
C23 C22 C21 121.3(5) . .
C24 C23 C22 118.0(4) . .
C24 C23 C26 121.7(5) . .
C22 C23 C26 120.3(5) . .
C25 C24 C23 121.8(5) . .
C24 C25 C20 119.9(5) . .
N11N C101 N12N 118.1(4) . .
N11N C101 S101 122.3(3) . .
N12N C101 S101 119.6(3) . .
N13N C102 C103 123.9(4) . .
N13N C102 N12N 119.5(4) . .
C103 C102 N12N 116.7(4) . .
C104 C103 C102 118.2(4) . .
C103 C104 C105 119.1(4) . .
C106 C105 C104 118.7(4) . .
N13N C106 C105 123.3(4) . .
C112 C107 C108 119.4(4) . .
C112 C107 N11N 119.9(4) . .
C108 C107 N11N 120.6(4) . .
C107 C108 C109 119.9(4) . .
C108 C109 C110 120.6(4) . .
C111 C110 C109 117.8(4) . .
C111 C110 C113 121.7(5) . .
C109 C110 C113 120.5(5) . .
C112 C111 C110 121.7(4) . .
C107 C112 C111 120.6(4) . .
N14N C114 N15N 116.1(4) . .
N14N C114 S102 125.4(3) . .
N15N C114 S102 118.5(3) . .
N16N C115 C116 123.6(4) . .
N16N C115 N15N 118.2(4) . .
C116 C115 N15N 118.2(4) . .
C117 C116 C115 117.9(4) . .
C116 C117 C118 119.3(5) . .
C119 C118 C117 118.6(5) . .
N16N C119 C118 123.7(5) . .
C121 C120 C125 119.1(4) . .
C121 C120 N14N 116.6(4) . .
C125 C120 N14N 124.2(4) . .
C122 C121 C120 120.3(4) . .
C123 C122 C121 121.8(4) . .
C122 C123 C124 117.3(4) . .
C122 C123 C126 121.5(4) . .
C124 C123 C126 121.2(4) . .
C125 C124 C123 122.2(4) . .
C124 C125 C120 119.2(4) . .
N21N C201 N22N 117.9(4) . .
N21N C201 S201 122.4(3) . .
N22N C201 S201 119.7(3) . .
N23N C202 C203 124.0(4) . .
N23N C202 N22N 118.7(4) . .
C203 C202 N22N 117.3(4) . .
C204 C203 C202 118.1(4) . .
C203 C204 C205 119.3(4) . .
C206 C205 C204 118.4(4) . .
N23N C206 C205 123.8(4) . .
C208 C207 C212 119.3(4) . .
C208 C207 N21N 118.8(4) . .
C212 C207 N21N 121.8(4) . .
C207 C208 C209 119.4(4) . .
C210 C209 C208 121.6(4) . .
C209 C210 C211 118.5(4) . .
C209 C210 C213 121.3(4) . .
C211 C210 C213 120.2(4) . .
C212 C211 C210 120.9(4) . .
C211 C212 C207 120.3(4) . .
N24N C214 N25N 117.6(4) . .
N24N C214 S202 123.7(3) . .
N25N C214 S202 118.6(3) . .
N26N C215 C216 123.9(4) . .
N26N C215 N25N 118.4(4) . .
C216 C215 N25N 117.7(4) . .
C217 C216 C215 117.5(4) . .
C216 C217 C218 119.6(4) . .
C219 C218 C217 118.4(4) . .
N26N C219 C218 124.2(4) . .
C225 C220 C221 119.7(4) . .
C225 C220 N24N 117.1(4) . .
C221 C220 N24N 123.1(4) . .
C220 C221 C222 118.8(4) . .
C223 C222 C221 122.5(4) . .
C222 C223 C224 117.2(4) . .
C222 C223 C226 121.2(5) . .
C224 C223 C226 121.6(5) . .
C225 C224 C223 121.7(5) . .
C220 C225 C224 120.1(4) . .
N27N C227 N28N 117.1(4) . .
N27N C227 S203 123.6(3) . .
N28N C227 S203 119.4(3) . .
N29N C228 C229 123.1(4) . .
N29N C228 N28N 119.6(4) . .
C229 C228 N28N 117.3(4) . .
C230 C229 C228 117.5(4) . .
C229 C230 C231 120.3(4) . .
C232 C231 C230 118.1(4) . .
N29N C232 C231 122.9(4) . .
C238 C233 C234 119.7(4) . .
C238 C233 N27N 116.7(4) . .
C234 C233 N27N 123.3(4) . .
C233 C234 C235 119.1(4) . .
C236 C235 C234 121.8(4) . .
C235 C236 C237 118.3(4) . .
C235 C236 C239 120.3(4) . .
C237 C236 C239 121.4(4) . .
C238 C237 C236 120.6(4) . .
C237 C238 C233 120.4(4) . .
N30N C240 N31N 118.1(4) . .
N30N C240 S204 122.4(3) . .
N31N C240 S204 119.5(3) . .
N32N C241 N31N 119.4(4) . .
N32N C241 C242 122.5(4) . .
N31N C241 C242 118.1(4) . .
C243 C242 C241 119.1(4) . .
C242 C243 C244 118.9(4) . .
C245 C244 C243 118.8(4) . .
N32N C245 C244 123.3(4) . .
C247 C246 C251 119.8(4) . .
C247 C246 N30N 118.1(4) . .
C251 C246 N30N 122.1(4) . .
C246 C247 C248 120.2(4) . .
C247 C248 C249 121.2(4) . .
C248 C249 C250 117.3(4) . .
C248 C249 C252 121.0(4) . .
C250 C249 C252 121.7(4) . .
C251 C250 C249 122.0(4) . .
C246 C251 C250 119.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S2 2.2211(13) .
Cu1 S1 2.2307(12) .
Cu1 Cl1 2.2793(12) .
Cu2 S101 2.2542(12) .
Cu2 S102 2.2690(12) .
Cu2 Cl10 2.3568(12) 3_566
Cu2 Cl10 2.6510(13) .
Cu3 S201 2.2711(12) .
Cu3 S202 2.2993(12) .
Cu3 Cl20 2.3502(12) .
Cu3 S203 2.5230(13) .
Cu3 Cu4 2.8102(8) .
Cu4 S204 2.2767(12) .
Cu4 S203 2.2989(12) .
Cu4 Cl21 2.3260(12) .
Cu4 S202 2.5711(13) .
Cl10 Cu2 2.3568(12) 3_566
S1 C1 1.713(4) .
S2 C14 1.700(4) .
S101 C101 1.697(4) .
S102 C114 1.701(4) .
S201 C201 1.694(4) .
S202 C214 1.720(4) .
S203 C227 1.717(4) .
S204 C240 1.705(4) .
N1N C1 1.333(5) .
N1N C7 1.431(5) .
N2N C1 1.358(5) .
N2N C2 1.398(5) .
N3N C2 1.336(5) .
N3N C6 1.353(5) .
N4N C14 1.343(5) .
N4N C20 1.429(5) .
N5N C14 1.361(5) .
N5N C15 1.400(5) .
N6N C19 1.341(5) .
N6N C15 1.345(5) .
N11N C101 1.341(5) .
N11N C107 1.427(5) .
N12N C101 1.362(5) .
N12N C102 1.402(5) .
N13N C102 1.330(5) .
N13N C106 1.352(5) .
N14N C114 1.340(5) .
N14N C120 1.421(5) .
N15N C114 1.359(5) .
N15N C115 1.405(5) .
N16N C115 1.337(5) .
N16N C119 1.350(6) .
N21N C201 1.339(5) .
N21N C207 1.430(5) .
N22N C201 1.359(5) .
N22N C202 1.406(5) .
N23N C202 1.331(5) .
N23N C206 1.349(5) .
N24N C214 1.339(5) .
N24N C220 1.428(5) .
N25N C214 1.351(5) .
N25N C215 1.409(5) .
N26N C215 1.335(5) .
N26N C219 1.352(5) .
N27N C227 1.337(5) .
N27N C233 1.428(5) .
N28N C227 1.358(5) .
N28N C228 1.403(5) .
N29N C228 1.328(5) .
N29N C232 1.356(5) .
N30N C240 1.336(5) .
N30N C246 1.430(5) .
N31N C240 1.360(5) .
N31N C241 1.397(5) .
N32N C241 1.333(5) .
N32N C245 1.347(5) .
C2 C3 1.395(6) .
C3 C4 1.373(6) .
C4 C5 1.397(6) .
C5 C6 1.362(6) .
C7 C8 1.387(6) .
C7 C12 1.391(6) .
C8 C9 1.390(6) .
C9 C10 1.383(6) .
C10 C11 1.392(6) .
C10 C13 1.515(6) .
C11 C12 1.394(6) .
C15 C16 1.396(6) .
C16 C17 1.383(6) .
C17 C18 1.393(6) .
C18 C19 1.375(6) .
C20 C25 1.384(6) .
C20 C21 1.391(6) .
C21 C22 1.401(6) .
C22 C23 1.391(6) .
C23 C24 1.381(7) .
C23 C26 1.528(6) .
C24 C25 1.378(6) .
C102 C103 1.401(6) .
C103 C104 1.371(6) .
C104 C105 1.393(6) .
C105 C106 1.379(6) .
C107 C112 1.372(6) .
C107 C108 1.390(6) .
C108 C109 1.395(6) .
C109 C110 1.400(6) .
C110 C111 1.383(6) .
C110 C113 1.515(6) .
C111 C112 1.376(6) .
C115 C116 1.393(6) .
C116 C117 1.376(6) .
C117 C118 1.395(7) .
C118 C119 1.360(7) .
C120 C121 1.394(6) .
C120 C125 1.395(6) .
C121 C122 1.385(6) .
C122 C123 1.381(6) .
C123 C124 1.395(6) .
C123 C126 1.506(6) .
C124 C125 1.392(6) .
C202 C203 1.394(6) .
C203 C204 1.375(6) .
C204 C205 1.384(6) .
C205 C206 1.378(6) .
C207 C208 1.384(6) .
C207 C212 1.393(6) .
C208 C209 1.401(6) .
C209 C210 1.373(6) .
C210 C211 1.387(6) .
C210 C213 1.520(6) .
C211 C212 1.385(6) .
C215 C216 1.404(6) .
C216 C217 1.379(6) .
C217 C218 1.390(6) .
C218 C219 1.368(6) .
C220 C225 1.381(6) .
C220 C221 1.385(6) .
C221 C222 1.403(6) .
C222 C223 1.375(6) .
C223 C224 1.390(7) .
C223 C226 1.520(6) .
C224 C225 1.388(6) .
C228 C229 1.401(6) .
C229 C230 1.376(6) .
C230 C231 1.390(6) .
C231 C232 1.370(6) .
C233 C238 1.386(6) .
C233 C234 1.390(6) .
C234 C235 1.390(6) .
C235 C236 1.383(6) .
C236 C237 1.393(6) .
C236 C239 1.513(6) .
C237 C238 1.386(6) .
C241 C242 1.402(6) .
C242 C243 1.366(6) .
C243 C244 1.384(6) .
C244 C245 1.377(6) .
C246 C247 1.380(6) .
C246 C251 1.382(6) .
C247 C248 1.387(6) .
C248 C249 1.391(6) .
C249 C250 1.392(6) .
C249 C252 1.515(6) .
C250 C251 1.383(6) .
