#------------------------------------------------------------------------------
#$Date: 2017-06-03 04:55:20 +0300 (Sat, 03 Jun 2017) $
#$Revision: 197185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/83/7228370.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_7228370
loop_
_publ_author_name
'Rice, Craig'
'Jewsbury, R. A.'
'Dunmore, Rachel Ellen'
'Bullock, Samantha'
'Faulkner, Robert Allan'
_publ_section_title
;
 A Structural Study of Dithizone Coordination Chemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00580F
_journal_year                    2017
_chemical_formula_sum            'C106 H88 Cl6 Cu8 K2 N32 O8 S8'
_chemical_formula_weight         2993.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.4120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.5889(19)
_cell_length_b                   15.6131(9)
_cell_length_c                   28.325(3)
_cell_measurement_reflns_used    6672
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.73
_cell_volume                     12618.3(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            54834
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_min         1.487
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.8474
_exptl_absorpt_correction_T_min  0.3412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       plate
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         15726
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0919P)²+4.7463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8902
_reflns_number_total             15726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00580f2.cif
_cod_data_source_block           mo_Rachael_DPTC_Cu_0ma
_cod_original_cell_volume        12618.2(16)
_cod_database_code               7228370
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.341
_shelx_estimated_absorpt_t_max   0.847
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.95600(2) 0.98087(4) 0.22088(2) 0.01928(16) Uani 1 1 d . . . . .
Cu2 Cu 0.99400(2) 0.66624(4) 0.20201(3) 0.02132(16) Uani 1 1 d . . . . .
Cu3 Cu 0.95037(2) 0.89509(4) 0.14004(3) 0.02074(16) Uani 1 1 d . . . . .
Cu4 Cu 0.91879(2) 0.75553(4) 0.15880(2) 0.02053(16) Uani 1 1 d . . . . .
Cl1 Cl 0.87511(5) 0.83581(10) 0.32006(6) 0.0305(3) Uani 1 1 d . . . . .
S1 S 0.98277(4) 0.97035(9) 0.30993(5) 0.0181(3) Uani 1 1 d . . . . .
S2 S 0.98663(4) 0.76721(9) 0.14056(5) 0.0192(3) Uani 1 1 d . . . . .
S3 S 1.06725(4) 0.67610(9) 0.26824(5) 0.0207(3) Uani 1 1 d . . . . .
S4 S 0.90084(4) 0.87814(9) 0.18878(5) 0.0190(3) Uani 1 1 d . . . . .
N1 N 1.14291(16) 0.5827(3) 0.26348(19) 0.0292(11) Uani 1 1 d . . . . .
H1 H 1.1310 0.6326 0.2498 0.035 Uiso 1 1 calc R U . . .
N2 N 1.12207(16) 0.5373(3) 0.28636(19) 0.0299(11) Uani 1 1 d . . . . .
N3 N 1.06470(17) 0.5164(3) 0.31226(19) 0.0292(11) Uani 1 1 d . . . . .
N4 N 0.88821(14) 0.7018(3) 0.08873(17) 0.0221(10) Uani 1 1 d . . . . .
N5 N 0.91110(14) 0.6809(3) 0.06192(17) 0.0241(10) Uani 1 1 d . . . . .
N6 N 0.98007(15) 0.6721(3) 0.05743(18) 0.0254(10) Uani 1 1 d . . . . .
N7 N 1.02505(14) 0.6885(3) 0.07443(18) 0.0259(11) Uani 1 1 d . . . . .
H7 H 1.0385 0.7264 0.0995 0.031 Uiso 1 1 calc R U . . .
N8 N 0.97105(15) 1.1132(3) 0.35728(18) 0.0229(10) Uani 1 1 d . . . . .
N9 N 0.93868(15) 1.0685(3) 0.36360(18) 0.0258(11) Uani 1 1 d . . . . .
H9A H 0.9318 1.0166 0.3505 0.031 Uiso 1 1 calc R U . . .
N10 N 0.95105(14) 1.1017(3) 0.19629(18) 0.0223(10) Uani 1 1 d . . . . .
N11 N 0.97561(16) 1.1328(3) 0.17378(18) 0.0245(10) Uani 1 1 d . . . . .
N12 N 0.80295(15) 0.8716(3) 0.16751(19) 0.0311(12) Uani 1 1 d . . . . .
H12A H 0.8277 0.8543 0.1953 0.037 Uiso 1 1 calc R U . . .
N13 N 0.80937(15) 0.9127(3) 0.13034(19) 0.0306(12) Uani 1 1 d . . . . .
N14 N 0.85467(15) 0.9600(3) 0.09229(18) 0.0294(11) Uani 1 1 d . . . . .
N15 N 0.89414(15) 0.9593(3) 0.08964(18) 0.0265(11) Uani 1 1 d . . . . .
N16 N 1.02975(16) 0.5456(3) 0.31831(18) 0.0262(11) Uani 1 1 d . . . . .
O1 O 0.8775(3) 0.7669(4) 0.2895(3) 0.111(3) Uani 1 1 d . . . . .
O2 O 0.83822(14) 0.8221(3) 0.33565(19) 0.0432(12) Uani 1 1 d . . . . .
O3 O 0.86678(16) 0.9123(4) 0.2895(2) 0.0589(15) Uani 1 1 d . . . . .
O4 O 0.91847(15) 0.8462(4) 0.3646(2) 0.0604(16) Uani 1 1 d . . . . .
C1 C 1.18357(19) 0.5541(4) 0.2601(2) 0.0311(14) Uani 1 1 d . . . . .
C2 C 1.2109(2) 0.4876(5) 0.2910(3) 0.0440(17) Uani 1 1 d . . . . .
H2 H 1.2018 0.4586 0.3147 0.053 Uiso 1 1 calc R U . . .
C3 C 1.2510(2) 0.4644(5) 0.2868(3) 0.058(2) Uani 1 1 d . . . . .
H3 H 1.2696 0.4188 0.3076 0.069 Uiso 1 1 calc R U . . .
C4 C 1.2649(2) 0.5065(5) 0.2528(3) 0.055(2) Uani 1 1 d . . . . .
H4 H 1.2928 0.4899 0.2504 0.066 Uiso 1 1 calc R U . . .
C5 C 1.2381(2) 0.5724(5) 0.2223(3) 0.052(2) Uani 1 1 d . . . . .
H5 H 1.2473 0.6008 0.1985 0.062 Uiso 1 1 calc R U . . .
C6 C 1.1973(2) 0.5974(5) 0.2263(3) 0.0406(16) Uani 1 1 d . . . . .
H6 H 1.1791 0.6437 0.2060 0.049 Uiso 1 1 calc R U . . .
C7 C 0.75824(19) 0.8545(4) 0.1644(2) 0.0332(15) Uani 1 1 d . . . . .
C8 C 0.7549(2) 0.7929(5) 0.1966(3) 0.0459(18) Uani 1 1 d . . . . .
H8 H 0.7821 0.7633 0.2200 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7114(3) 0.7736(6) 0.1949(3) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.7089 0.7315 0.2178 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6721(2) 0.8152(6) 0.1604(3) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.6423 0.8005 0.1587 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6754(2) 0.8781(6) 0.1282(3) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.6483 0.9081 0.1051 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7191(2) 0.8973(5) 0.1297(3) 0.0442(18) Uani 1 1 d . . . . .
H12 H 0.7219 0.9396 0.1071 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8875(2) 1.1326(5) 0.2190(3) 0.0417(11) Uani 1 1 d . U . . .
H13 H 0.8813 1.0728 0.2176 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8608(2) 1.1887(5) 0.2321(3) 0.0467(12) Uani 1 1 d . U . . .
H14 H 0.8360 1.1675 0.2393 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8694(3) 1.2745(5) 0.2347(3) 0.0503(12) Uani 1 1 d . U . . .
H15 H 0.8503 1.3131 0.2430 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9058(3) 1.3050(5) 0.2253(3) 0.0529(12) Uani 1 1 d . U . . .
H16 H 0.9117 1.3649 0.2272 0.063 Uiso 1 1 calc R U . . .
C17 C 0.9340(3) 1.2501(4) 0.2133(3) 0.0482(12) Uani 1 1 d . U . . .
H17 H 0.9603 1.2713 0.2088 0.058 Uiso 1 1 calc R U . . .
C18 C 0.9234(2) 1.1631(4) 0.2079(3) 0.0389(11) Uani 1 1 d . U . . .
C19 C 1.0073(2) 0.4860(4) 0.3377(2) 0.0287(13) Uani 1 1 d . . . . .
C20 C 1.0207(3) 0.4021(4) 0.3496(3) 0.0480(19) Uani 1 1 d . . . . .
H20 H 1.0478 0.3818 0.3466 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9956(3) 0.3473(5) 0.3657(3) 0.059(2) Uani 1 1 d . . . . .
H21 H 1.0045 0.2888 0.3723 0.070 Uiso 1 1 calc R U . . .
C22 C 0.9575(3) 0.3772(5) 0.3724(3) 0.0485(19) Uani 1 1 d . . . . .
H22 H 0.9408 0.3399 0.3847 0.058 Uiso 1 1 calc R U . . .
C24 C 0.9684(2) 0.5152(4) 0.3439(2) 0.0328(14) Uani 1 1 d . . . . .
H24 H 0.9587 0.5731 0.3360 0.039 Uiso 1 1 calc R U . . .
C25 C 0.84019(18) 0.6774(4) 0.0657(2) 0.0255(13) Uani 1 1 d . . . . .
C26 C 0.8167(2) 0.6462(4) 0.0149(2) 0.0355(15) Uani 1 1 d . . . . .
H26 H 0.8326 0.6400 -0.0068 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7695(2) 0.6243(5) -0.0036(3) 0.0450(19) Uani 1 1 d . . . . .
H27 H 0.7532 0.6024 -0.0380 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7463(2) 0.6339(5) 0.0270(3) 0.0478(19) Uani 1 1 d . . . . .
H28 H 0.7141 0.6190 0.0137 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7693(2) 0.6650(5) 0.0772(3) 0.0431(18) Uani 1 1 d . . . . .
H29 H 0.7531 0.6711 0.0986 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8160(2) 0.6872(4) 0.0962(2) 0.0336(15) Uani 1 1 d . . . . .
H30 H 0.8317 0.7094 0.1306 0.040 Uiso 1 1 calc R U . . .
C31 C 0.9078(2) 1.2048(4) 0.4509(2) 0.0376(15) Uani 1 1 d . . . . .
H31 H 0.9195 1.2531 0.4731 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8668(2) 1.1690(5) 0.4452(3) 0.0442(18) Uani 1 1 d . . . . .
H32 H 0.8503 1.1917 0.4636 0.053 Uiso 1 1 calc R U . . .
C33 C 0.8492(2) 1.0987(5) 0.4124(3) 0.0469(18) Uani 1 1 d . . . . .
H33 H 0.8206 1.0730 0.4087 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8727(2) 1.0660(4) 0.3853(3) 0.0392(16) Uani 1 1 d . . . . .
H34 H 0.8605 1.0184 0.3626 0.047 Uiso 1 1 calc R U . . .
C35 C 0.91482(19) 1.1038(4) 0.3916(2) 0.0274(13) Uani 1 1 d . . . . .
C36 C 0.9334(2) 1.1727(4) 0.4251(2) 0.0284(13) Uani 1 1 d . . . . .
H36 H 0.9626 1.1972 0.4302 0.034 Uiso 1 1 calc R U . . .
C37 C 1.08579(19) 0.5708(4) 0.2903(2) 0.0252(12) Uani 1 1 d . . . . .
C38 C 0.99330(18) 1.0776(3) 0.3327(2) 0.0202(11) Uani 1 1 d . . . . .
C39 C 0.85215(17) 0.9203(4) 0.1338(2) 0.0246(12) Uani 1 1 d . . . . .
C40 C 0.8952(3) 1.0097(5) 0.0490(3) 0.0476(12) Uani 1 1 d . U . . .
C41 C 0.9353(3) 1.0046(5) 0.0402(3) 0.0483(12) Uani 1 1 d . U . . .
H41 H 0.9597 0.9659 0.0600 0.058 Uiso 1 1 calc R U . . .
C42 C 1.05210(19) 0.6454(4) 0.0526(2) 0.0288(13) Uani 1 1 d . . . . .
C43 C 1.1000(2) 0.6527(5) 0.0777(3) 0.0421(17) Uani 1 1 d . . . . .
H43 H 1.1143 0.6894 0.1071 0.051 Uiso 1 1 calc R U . . .
C44 C 1.1270(2) 0.6061(5) 0.0595(3) 0.057(2) Uani 1 1 d . . . . .
H44 H 1.1602 0.6111 0.0770 0.069 Uiso 1 1 calc R U . . .
C45 C 1.0320(2) 0.5939(5) 0.0096(3) 0.0450(18) Uani 1 1 d . . . . .
H45 H 0.9988 0.5899 -0.0085 0.054 Uiso 1 1 calc R U . . .
C46 C 1.1078(3) 0.5534(5) 0.0175(3) 0.053(2) Uani 1 1 d . . . . .
H46 H 1.1268 0.5213 0.0056 0.064 Uiso 1 1 calc R U . . .
C47 C 1.0598(3) 0.5481(6) -0.0070(3) 0.061(2) Uani 1 1 d . . . . .
H47 H 1.0456 0.5115 -0.0365 0.073 Uiso 1 1 calc R U . . .
C48 C 0.9396(3) 1.0562(5) 0.0023(3) 0.0553(13) Uani 1 1 d . U . . .
H48 H 0.9672 1.0531 -0.0032 0.066 Uiso 1 1 calc R U . . .
C49 C 0.9041(3) 1.1117(6) -0.0273(3) 0.0647(14) Uani 1 1 d . U . . .
H49 H 0.9076 1.1480 -0.0524 0.078 Uiso 1 1 calc R U . . .
C50 C 0.8627(3) 1.1139(6) -0.0200(3) 0.0671(14) Uani 1 1 d . U . . .
H50 H 0.8374 1.1494 -0.0417 0.081 Uiso 1 1 calc R U . . .
C51 C 0.8588(3) 1.0640(5) 0.0190(3) 0.0600(13) Uani 1 1 d . U . . .
H51 H 0.8314 1.0674 0.0248 0.072 Uiso 1 1 calc R U . . .
C52 C 0.95791(18) 0.7048(4) 0.0830(2) 0.0228(12) Uani 1 1 d . . . . .
C53 C 0.9439(2) 0.4609(4) 0.3611(3) 0.0387(16) Uani 1 1 d . . . . .
H53 H 0.9174 0.4815 0.3653 0.046 Uiso 1 1 calc R U . . .
Cl1A Cl 0.2650(4) 0.7556(7) 0.8701(5) 0.0740(19) Uani 0.580(6) 1 d D U P A 1
C1A C 0.2512(9) 0.7953(13) 0.9230(9) 0.138(10) Uani 0.580(6) 1 d D U P A 1
Cl2A Cl 0.2278(3) 0.9000(5) 0.8993(3) 0.0763(18) Uani 0.580(6) 1 d D U P A 1
K1A K 0.1458(2) 0.6853(5) 0.9324(3) 0.174(4) Uani 0.580(6) 1 d . U P A 1
K1B K 0.2068(5) 0.5753(4) 0.9259(3) 0.218(6) Uani 0.420(6) 1 d . U P A 2
C1B C 0.2249(6) 0.7936(11) 0.8968(8) 0.053(5) Uani 0.420(6) 1 d D U P A 2
Cl1B Cl 0.2577(6) 0.7362(10) 0.8759(8) 0.092(3) Uani 0.420(6) 1 d D U P A 2
Cl2B Cl 0.2386(5) 0.8936(9) 0.9240(5) 0.115(3) Uani 0.420(6) 1 d D U P A 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'
K K 0.2009 0.2494 '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
N10 Cu1 S4 126.98(13) . .
N10 Cu1 S1 112.84(14) . .
S4 Cu1 S1 104.41(5) . .
N10 Cu1 S1 83.94(13) . 2_755
S4 Cu1 S1 113.66(5) . 2_755
S1 Cu1 S1 114.35(4) . 2_755
N10 Cu1 Cu1 97.25(12) . 2_755
S4 Cu1 Cu1 134.43(4) . 2_755
S1 Cu1 Cu1 60.29(4) . 2_755
S1 Cu1 Cu1 54.67(4) 2_755 2_755
N10 Cu1 Cu3 102.41(14) . .
S4 Cu1 Cu3 61.81(4) . .
S1 Cu1 Cu3 141.87(5) . .
S1 Cu1 Cu3 54.19(4) 2_755 .
Cu1 Cu1 Cu3 102.34(3) 2_755 .
N16 Cu2 S3 114.88(14) 2_755 .
N16 Cu2 S2 121.52(14) 2_755 .
S3 Cu2 S2 108.46(5) . .
N16 Cu2 S3 84.48(14) 2_755 2_755
S3 Cu2 S3 112.98(4) . 2_755
S2 Cu2 S3 112.66(5) . 2_755
N16 Cu2 Cu4 102.48(13) 2_755 .
S3 Cu2 Cu4 139.68(5) . .
S2 Cu2 Cu4 59.41(4) . .
S3 Cu2 Cu4 54.40(4) 2_755 .
N16 Cu2 Cu2 99.74(14) 2_755 2_755
S3 Cu2 Cu2 59.54(4) . 2_755
S2 Cu2 Cu2 136.37(4) . 2_755
S3 Cu2 Cu2 53.97(4) 2_755 2_755
Cu4 Cu2 Cu2 100.95(3) . 2_755
N15 Cu3 S1 118.85(15) . 2_755
N15 Cu3 S2 136.50(14) . .
S1 Cu3 S2 96.70(5) 2_755 .
N15 Cu3 S4 82.71(14) . .
S1 Cu3 S4 109.89(5) 2_755 .
S2 Cu3 S4 109.39(5) . .
N15 Cu3 Cu4 105.63(14) . .
S1 Cu3 Cu4 130.37(4) 2_755 .
S2 Cu3 Cu4 59.60(4) . .
S4 Cu3 Cu4 53.22(4) . .
N15 Cu3 Cu1 94.28(14) . .
S1 Cu3 Cu1 59.64(4) 2_755 .
S2 Cu3 Cu1 126.73(4) . .
S4 Cu3 Cu1 52.42(4) . .
Cu4 Cu3 Cu1 98.18(3) . .
N4 Cu4 S4 129.83(14) . .
N4 Cu4 S3 119.86(14) . 2_755
S4 Cu4 S3 95.85(5) . 2_755
N4 Cu4 S2 85.06(13) . .
S4 Cu4 S2 113.85(5) . .
S3 Cu4 S2 112.93(5) 2_755 .
N4 Cu4 Cu3 102.67(14) . .
S4 Cu4 Cu3 62.48(4) . .
S3 Cu4 Cu3 135.44(4) 2_755 .
S2 Cu4 Cu3 55.11(4) . .
N4 Cu4 Cu2 101.62(13) . .
S4 Cu4 Cu2 127.60(4) . .
S3 Cu4 Cu2 59.61(4) 2_755 .
S2 Cu4 Cu2 54.48(4) . .
Cu3 Cu4 Cu2 101.48(3) . .
O1 Cl1 O4 110.4(4) . .
O1 Cl1 O2 110.1(3) . .
O4 Cl1 O2 110.2(3) . .
O1 Cl1 O3 108.2(4) . .
O4 Cl1 O3 107.4(3) . .
O2 Cl1 O3 110.4(3) . .
C38 S1 Cu1 104.76(18) . .
C38 S1 Cu3 106.22(18) . 2_755
Cu1 S1 Cu3 121.46(6) . 2_755
C38 S1 Cu1 90.72(17) . 2_755
Cu1 S1 Cu1 65.04(4) . 2_755
Cu3 S1 Cu1 66.18(4) 2_755 2_755
C52 S2 Cu2 99.51(19) . .
C52 S2 Cu3 114.42(19) . .
Cu2 S2 Cu3 119.46(6) . .
C52 S2 Cu4 90.24(18) . .
Cu2 S2 Cu4 66.11(4) . .
Cu3 S2 Cu4 65.29(4) . .
C37 S3 Cu2 107.11(19) . .
C37 S3 Cu4 106.2(2) . 2_755
Cu2 S3 Cu4 121.06(6) . 2_755
C37 S3 Cu2 90.64(19) . 2_755
Cu2 S3 Cu2 66.49(4) . 2_755
Cu4 S3 Cu2 65.99(4) 2_755 2_755
C39 S4 Cu1 108.5(2) . .
C39 S4 Cu4 104.3(2) . .
Cu1 S4 Cu4 118.61(6) . .
C39 S4 Cu3 89.33(18) . .
Cu1 S4 Cu3 65.77(4) . .
Cu4 S4 Cu3 64.30(4) . .
N2 N1 C1 122.0(5) . .
N2 N1 H1 119.0 . .
C1 N1 H1 119.0 . .
C37 N2 N1 118.0(5) . .
N16 N3 C37 117.0(5) . .
N5 N4 C25 114.7(4) . .
N5 N4 Cu4 122.6(3) . .
C25 N4 Cu4 122.6(4) . .
N4 N5 C52 116.1(4) . .
C52 N6 N7 118.2(5) . .
N6 N7 C42 120.3(5) . .
N6 N7 H7 119.8 . .
C42 N7 H7 119.8 . .
C38 N8 N9 118.3(5) . .
N8 N9 C35 120.1(5) . .
N8 N9 H9A 120.0 . .
C35 N9 H9A 120.0 . .
N11 N10 C18 114.8(5) . .
N11 N10 Cu1 123.6(4) . .
C18 N10 Cu1 121.2(4) . .
N10 N11 C38 116.4(5) . 2_755
N13 N12 C7 122.5(5) . .
N13 N12 H12A 118.8 . .
C7 N12 H12A 118.8 . .
C39 N13 N12 119.2(5) . .
N15 N14 C39 117.8(4) . .
N14 N15 C40 114.1(5) . .
N14 N15 Cu3 123.4(4) . .
C40 N15 Cu3 122.5(4) . .
N3 N16 C19 115.1(5) . .
N3 N16 Cu2 122.3(4) . 2_755
C19 N16 Cu2 122.5(4) . 2_755
C6 C1 C2 120.3(6) . .
C6 C1 N1 117.4(6) . .
C2 C1 N1 122.3(6) . .
C3 C2 C1 119.3(7) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 121.0(7) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 120.0(7) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 119.8(8) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C1 C6 C5 119.6(7) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C8 C7 C12 121.1(6) . .
C8 C7 N12 117.3(6) . .
C12 C7 N12 121.6(6) . .
C7 C8 C9 119.4(7) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C10 C9 C8 120.2(8) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.5(7) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 119.3(7) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C7 C12 C11 119.5(7) . .
C7 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C14 C13 C18 119.9(7) . .
C14 C13 H13 120.0 . .
C18 C13 H13 120.0 . .
C15 C14 C13 120.7(7) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 119.7(6) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C15 C16 C17 121.0(7) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C16 C17 C18 118.8(6) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C13 C18 C17 119.6(6) . .
C13 C18 N10 117.6(6) . .
C17 C18 N10 122.5(6) . .
C20 C19 C24 118.7(6) . .
C20 C19 N16 124.6(6) . .
C24 C19 N16 116.7(5) . .
C21 C20 C19 121.0(7) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 119.8(7) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C53 C22 C21 119.9(6) . .
C53 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C53 C24 C19 120.4(6) . .
C53 C24 H24 119.8 . .
C19 C24 H24 119.8 . .
C30 C25 C26 119.4(5) . .
C30 C25 N4 116.8(5) . .
C26 C25 N4 123.8(5) . .
C25 C26 C27 118.7(6) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C28 C27 C26 121.1(6) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C28 C29 120.4(6) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C29 C30 119.4(6) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C25 121.0(6) . .
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 . .
C32 C31 C36 121.9(6) . .
C32 C31 H31 119.0 . .
C36 C31 H31 119.0 . .
C31 C32 C33 119.6(6) . .
C31 C32 H32 120.2 . .
C33 C32 H32 120.2 . .
C34 C33 C32 120.5(6) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 119.2(6) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
C36 C35 C34 121.0(5) . .
C36 C35 N9 120.9(5) . .
C34 C35 N9 118.1(5) . .
C35 C36 C31 117.9(6) . .
C35 C36 H36 121.1 . .
C31 C36 H36 121.1 . .
N2 C37 N3 113.7(5) . .
N2 C37 S3 120.8(4) . .
N3 C37 S3 125.5(4) . .
N8 C38 N11 112.4(5) . 2_755
N8 C38 S1 122.4(4) . .
N11 C38 S1 125.2(4) 2_755 .
N13 C39 N14 114.5(5) . .
N13 C39 S4 120.3(4) . .
N14 C39 S4 125.1(4) . .
C51 C40 C41 120.2(7) . .
C51 C40 N15 122.6(6) . .
C41 C40 N15 117.2(6) . .
C40 C41 C48 120.0(7) . .
C40 C41 H41 120.0 . .
C48 C41 H41 120.0 . .
C45 C42 C43 119.9(6) . .
C45 C42 N7 122.0(5) . .
C43 C42 N7 118.1(5) . .
C42 C43 C44 119.0(7) . .
C42 C43 H43 120.5 . .
C44 C43 H43 120.5 . .
C46 C44 C43 122.1(7) . .
C46 C44 H44 119.0 . .
C43 C44 H44 119.0 . .
C47 C45 C42 119.5(6) . .
C47 C45 H45 120.2 . .
C42 C45 H45 120.2 . .
C44 C46 C47 117.6(7) . .
C44 C46 H46 121.2 . .
C47 C46 H46 121.2 . .
C45 C47 C46 121.9(7) . .
C45 C47 H47 119.1 . .
C46 C47 H47 119.1 . .
C49 C48 C41 120.7(7) . .
C49 C48 H48 119.7 . .
C41 C48 H48 119.7 . .
C48 C49 C50 119.3(8) . .
C48 C49 H49 120.4 . .
C50 C49 H49 120.4 . .
C51 C50 C49 120.3(8) . .
C51 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C40 C51 C50 119.5(8) . .
C40 C51 H51 120.3 . .
C50 C51 H51 120.3 . .
N6 C52 N5 112.4(5) . .
N6 C52 S2 122.5(4) . .
N5 C52 S2 124.9(4) . .
C24 C53 C22 120.1(6) . .
C24 C53 H53 119.9 . .
C22 C53 H53 119.9 . .
Cl2A C1A Cl1A 101.9(10) . .
Cl1B C1B Cl2B 125.2(13) . .
C1B Cl1B K1B 77.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N10 1.994(5) .
Cu1 S4 2.2530(14) .
Cu1 S1 2.2964(15) .
Cu1 S1 2.4450(14) 2_755
Cu1 Cu1 2.5521(12) 2_755
Cu1 Cu3 2.5922(9) .
Cu2 N16 2.017(5) 2_755
Cu2 S3 2.2742(14) .
Cu2 S2 2.2851(15) .
Cu2 S3 2.4243(14) 2_755
Cu2 Cu4 2.5671(9) .
Cu2 Cu2 2.5787(13) 2_755
Cu3 N15 2.005(4) .
Cu3 S1 2.2979(14) 2_755
Cu3 S2 2.2986(15) .
Cu3 S4 2.5055(14) .
Cu3 Cu4 2.5456(10) .
Cu4 N4 1.982(4) .
Cu4 S4 2.2628(15) .
Cu4 S3 2.2851(15) 2_755
Cu4 S2 2.4170(14) .
Cl1 O1 1.404(5) .
Cl1 O4 1.419(5) .
Cl1 O2 1.429(4) .
Cl1 O3 1.431(5) .
S1 C38 1.773(5) .
S1 Cu3 2.2979(14) 2_755
S1 Cu1 2.4448(14) 2_755
S2 C52 1.778(6) .
S3 C37 1.766(6) .
S3 Cu4 2.2851(15) 2_755
S3 Cu2 2.4241(14) 2_755
S4 C39 1.780(5) .
N1 N2 1.312(7) .
N1 C1 1.401(7) .
N1 H1 0.8800 .
N2 C37 1.307(7) .
N3 N16 1.272(6) .
N3 C37 1.382(7) .
N4 N5 1.295(6) .
N4 C25 1.422(6) .
N5 C52 1.387(6) .
N6 C52 1.308(7) .
N6 N7 1.315(6) .
N7 C42 1.421(7) .
N7 H7 0.8800 .
N8 C38 1.307(6) .
N8 N9 1.312(6) .
N9 C35 1.418(7) .
N9 H9A 0.8800 .
N10 N11 1.291(6) .
N10 C18 1.428(7) .
N11 C38 1.377(7) 2_755
N12 N13 1.321(7) .
N12 C7 1.402(7) .
N12 H12A 0.8800 .
N13 C39 1.318(6) .
N14 N15 1.281(6) .
N14 C39 1.361(7) .
N15 C40 1.407(8) .
N16 C19 1.418(7) .
N16 Cu2 2.017(5) 2_755
C1 C6 1.386(9) .
C1 C2 1.392(9) .
C2 C3 1.372(9) .
C2 H2 0.9500 .
C3 C4 1.384(11) .
C3 H3 0.9500 .
C4 C5 1.375(11) .
C4 H4 0.9500 .
C5 C6 1.396(9) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.360(10) .
C7 C12 1.377(9) .
C8 C9 1.386(9) .
C8 H8 0.9500 .
C9 C10 1.371(11) .
C9 H9 0.9500 .
C10 C11 1.375(11) .
C10 H10 0.9500 .
C11 C12 1.393(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.372(8) .
C13 C18 1.385(8) .
C13 H13 0.9500 .
C14 C15 1.364(10) .
C14 H14 0.9500 .
C15 C16 1.371(10) .
C15 H15 0.9500 .
C16 C17 1.380(9) .
C16 H16 0.9500 .
C17 C18 1.392(9) .
C17 H17 0.9500 .
C19 C20 1.372(9) .
C19 C24 1.389(8) .
C20 C21 1.371(9) .
C20 H20 0.9500 .
C21 C22 1.377(10) .
C21 H21 0.9500 .
C22 C53 1.371(10) .
C22 H22 0.9500 .
C24 C53 1.372(8) .
C24 H24 0.9500 .
C25 C30 1.386(8) .
C25 C26 1.394(8) .
C26 C27 1.397(8) .
C26 H26 0.9500 .
C27 C28 1.361(9) .
C27 H27 0.9500 .
C28 C29 1.379(9) .
C28 H28 0.9500 .
C29 C30 1.379(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.355(9) .
C31 C36 1.396(8) .
C31 H31 0.9500 .
C32 C33 1.391(10) .
C32 H32 0.9500 .
C33 C34 1.376(9) .
C33 H33 0.9500 .
C34 C35 1.395(8) .
C34 H34 0.9500 .
C35 C36 1.386(8) .
C36 H36 0.9500 .
C38 N11 1.377(7) 2_755
C40 C51 1.388(10) .
C40 C41 1.395(9) .
C41 C48 1.395(9) .
C41 H41 0.9500 .
C42 C45 1.367(9) .
C42 C43 1.373(8) .
C43 C44 1.377(9) .
C43 H43 0.9500 .
C44 C46 1.357(11) .
C44 H44 0.9500 .
C45 C47 1.366(9) .
C45 H45 0.9500 .
C46 C47 1.370(10) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.379(11) .
C48 H48 0.9500 .
C49 C50 1.409(11) .
C49 H49 0.9500 .
C50 C51 1.400(10) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C53 H53 0.9500 .
Cl1A C1A 1.837(17) .
C1A Cl2A 1.801(17) .
K1B Cl1B 3.584(19) .
C1B Cl1B 1.659(16) .
C1B Cl2B 1.713(16) .
