#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/35/4313568.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_4313568
loop_
_publ_author_name
'Matthew L. Miller'
'Said A. Ibrahim'
'Melissa L. Golden'
'Marcetta Y. Darensbourg'
_publ_section_title
;
 Adamantane-like Cluster Complexes of Mixed-Valent Copper-Copper and
 Nickel-Copper Thiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2999
_journal_page_last               3007
_journal_paper_doi               10.1021/ic0262684
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C31 H56 Cl4 Cu6 N4.5 O0.5 S4'
_chemical_formula_weight         1151.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.754(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.516(2)
_cell_length_b                   19.117(4)
_cell_length_c                   21.765(4)
_cell_measurement_temperature    110(2)
_cell_volume                     4735.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1378
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21548
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.076
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2334
_refine_diff_density_max         1.751
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         11690
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          1.784
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0797P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                8428
_reflns_number_total             11690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262684si20021213_120438_1.cif
_cod_data_source_block           mm26m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4736.0(16)
_cod_original_formula_sum        'C31 H56 Cl4 Cu6 N4.50 O0.50 S4'
_cod_database_code               4313568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.76436(14) 0.69686(9) 0.29791(7) 0.0196(4) Uani 1 1 d . . .
Cu2A Cu 0.57037(15) 0.64935(9) 0.50537(7) 0.0224(4) Uani 1 1 d . . .
Cu3A Cu 0.61230(16) 0.54102(10) 0.39052(8) 0.0235(5) Uani 1 1 d . . .
Cu4A Cu 0.81857(16) 0.67068(11) 0.44818(8) 0.0329(5) Uani 1 1 d . . .
Cu5A Cu 0.42685(15) 0.66677(9) 0.31904(7) 0.0223(4) Uani 1 1 d . . .
Cu6A Cu 0.6073(3) 0.80663(12) 0.38598(10) 0.0768(10) Uani 1 1 d . . .
Cl1A Cl 0.6234(4) 0.4266(2) 0.39637(18) 0.0352(10) Uani 1 1 d . . .
Cl2A Cl 0.9941(4) 0.6731(4) 0.5033(2) 0.081(2) Uani 1 1 d . . .
Cl3A Cl 0.2663(3) 0.6560(2) 0.25136(16) 0.0312(10) Uani 1 1 d . . .
Cl4A Cl 0.6673(4) 0.9158(2) 0.37851(19) 0.0387(11) Uani 1 1 d . . .
S1A S 0.7614(3) 0.60556(19) 0.36398(16) 0.0200(9) Uani 1 1 d . . .
S2A S 0.5795(3) 0.73294(19) 0.30382(15) 0.0200(9) Uani 1 1 d . . .
S3A S 0.4747(3) 0.6153(2) 0.41109(15) 0.0206(9) Uani 1 1 d . . .
S4A S 0.6694(3) 0.7378(2) 0.46852(16) 0.0222(9) Uani 1 1 d . . .
N1A N 0.9349(9) 0.6696(6) 0.2929(5) 0.020(3) Uani 1 1 d U . .
N2A N 0.7764(11) 0.7790(6) 0.2379(5) 0.027(3) Uani 1 1 d . . .
N3A N 0.4843(9) 0.5686(6) 0.5440(5) 0.015(3) Uani 1 1 d U . .
N4A N 0.6596(10) 0.6732(6) 0.5934(5) 0.026(3) Uani 1 1 d . . .
C1A C 1.0106(13) 0.7309(8) 0.3173(6) 0.025(4) Uani 1 1 d . . .
H1AA H 0.9945 0.7423 0.3596 0.030 Uiso 1 1 calc R . .
H1AB H 1.0940 0.7167 0.3210 0.030 Uiso 1 1 calc R . .
C2A C 0.9937(13) 0.7938(8) 0.2794(7) 0.033(4) Uani 1 1 d . . .
H2AA H 1.0147 0.7830 0.2380 0.040 Uiso 1 1 calc R . .
H2AB H 1.0497 0.8298 0.2987 0.040 Uiso 1 1 calc R . .
C3A C 0.8723(12) 0.8252(8) 0.2701(6) 0.024(3) Uani 1 1 d U . .
H3AA H 0.8524 0.8382 0.3113 0.028 Uiso 1 1 calc R . .
H3AB H 0.8738 0.8688 0.2458 0.028 Uiso 1 1 calc R . .
C4A C 0.8056(13) 0.7543(8) 0.1777(6) 0.028(4) Uani 1 1 d . . .
H4AA H 0.8700 0.7835 0.1662 0.033 Uiso 1 1 calc R . .
H4AB H 0.7362 0.7608 0.1453 0.033 Uiso 1 1 calc R . .
C5A C 0.8436(13) 0.6763(9) 0.1784(7) 0.035(4) Uani 1 1 d . . .
H5AA H 0.7757 0.6475 0.1859 0.042 Uiso 1 1 calc R . .
H5AB H 0.8604 0.6643 0.1364 0.042 Uiso 1 1 calc R . .
C6A C 0.9475(13) 0.6545(8) 0.2245(6) 0.027(4) Uani 1 1 d . . .
H6AA H 1.0180 0.6791 0.2147 0.032 Uiso 1 1 calc R . .
H6AB H 0.9605 0.6037 0.2198 0.032 Uiso 1 1 calc R . .
C7A C 0.9745(13) 0.6078(8) 0.3326(6) 0.028(4) Uani 1 1 d . . .
H7AA H 1.0092 0.6251 0.3742 0.034 Uiso 1 1 calc R . .
H7AB H 1.0378 0.5841 0.3145 0.034 Uiso 1 1 calc R . .
C8A C 0.8824(13) 0.5539(7) 0.3410(6) 0.023(3) Uani 1 1 d U . .
C9A C 0.8372(14) 0.5142(9) 0.2854(7) 0.039(5) Uani 1 1 d . . .
H9AA H 0.9007 0.4864 0.2724 0.059 Uiso 1 1 calc R . .
H9AB H 0.8059 0.5465 0.2520 0.059 Uiso 1 1 calc R . .
H9AC H 0.7744 0.4829 0.2944 0.059 Uiso 1 1 calc R . .
C10A C 0.9316(13) 0.5071(8) 0.3913(6) 0.028(4) Uani 1 1 d U . .
H10A H 0.9957 0.4799 0.3784 0.042 Uiso 1 1 calc R . .
H10B H 0.8702 0.4754 0.4012 0.042 Uiso 1 1 calc R . .
H10C H 0.9618 0.5348 0.4282 0.042 Uiso 1 1 calc R . .
C11A C 0.6626(13) 0.8223(8) 0.2281(6) 0.029(4) Uani 1 1 d . . .
H11A H 0.6680 0.8588 0.2607 0.035 Uiso 1 1 calc R . .
H11B H 0.6561 0.8463 0.1874 0.035 Uiso 1 1 calc R . .
C12A C 0.5559(14) 0.7817(7) 0.2297(6) 0.025(4) Uani 1 1 d . . .
C13A C 0.5224(15) 0.7307(8) 0.1767(7) 0.038(5) Uani 1 1 d . . .
H13A H 0.5084 0.7564 0.1373 0.057 Uiso 1 1 calc R . .
H13B H 0.4509 0.7056 0.1828 0.057 Uiso 1 1 calc R . .
H13C H 0.5864 0.6971 0.1757 0.057 Uiso 1 1 calc R . .
C14A C 0.4517(15) 0.8329(8) 0.2301(7) 0.040(5) Uani 1 1 d . . .
H14A H 0.4381 0.8586 0.1908 0.061 Uiso 1 1 calc R . .
H14B H 0.4703 0.8659 0.2646 0.061 Uiso 1 1 calc R . .
H14C H 0.3809 0.8064 0.2353 0.061 Uiso 1 1 calc R . .
C15A C 0.7277(14) 0.6097(8) 0.6127(8) 0.040(5) Uani 1 1 d . . .
H15A H 0.7834 0.6211 0.6506 0.048 Uiso 1 1 calc R . .
H15B H 0.7750 0.5981 0.5797 0.048 Uiso 1 1 calc R . .
C16A C 0.6588(13) 0.5424(8) 0.6263(7) 0.029(4) Uani 1 1 d . . .
H16A H 0.7157 0.5046 0.6396 0.035 Uiso 1 1 calc R . .
H16B H 0.6150 0.5521 0.6612 0.035 Uiso 1 1 calc R . .
C17A C 0.5747(14) 0.5179(8) 0.5718(7) 0.030(4) Uani 1 1 d . . .
H17A H 0.6204 0.5030 0.5391 0.036 Uiso 1 1 calc R . .
H17B H 0.5338 0.4760 0.5846 0.036 Uiso 1 1 calc R . .
C18A C 0.4173(14) 0.5957(9) 0.5902(7) 0.036(4) Uani 1 1 d . . .
H18A H 0.4334 0.5664 0.6280 0.043 Uiso 1 1 calc R . .
H18B H 0.3325 0.5915 0.5739 0.043 Uiso 1 1 calc R . .
C19A C 0.4441(12) 0.6719(8) 0.6084(7) 0.031(4) Uani 1 1 d . . .
H19A H 0.3940 0.6859 0.6395 0.037 Uiso 1 1 calc R . .
H19B H 0.4221 0.7016 0.5712 0.037 Uiso 1 1 calc R . .
C20A C 0.5747(13) 0.6870(10) 0.6358(6) 0.038(5) Uani 1 1 d . . .
H20A H 0.5816 0.7367 0.6486 0.046 Uiso 1 1 calc R . .
H20B H 0.5960 0.6582 0.6736 0.046 Uiso 1 1 calc R . .
C21A C 0.7482(13) 0.7320(7) 0.5908(6) 0.024(3) Uani 1 1 d U . .
H21A H 0.7622 0.7557 0.6317 0.029 Uiso 1 1 calc R . .
H21B H 0.8236 0.7115 0.5832 0.029 Uiso 1 1 calc R . .
C22A C 0.7095(13) 0.7849(7) 0.5419(7) 0.026(4) Uani 1 1 d . . .
C23A C 0.6025(13) 0.8296(8) 0.5523(7) 0.029(4) Uani 1 1 d U . .
H23A H 0.6206 0.8548 0.5918 0.043 Uiso 1 1 calc R . .
H23B H 0.5345 0.7991 0.5534 0.043 Uiso 1 1 calc R . .
H23C H 0.5847 0.8633 0.5182 0.043 Uiso 1 1 calc R . .
C24A C 0.8116(15) 0.8324(8) 0.5370(7) 0.039(5) Uani 1 1 d . . .
H24A H 0.8338 0.8573 0.5764 0.058 Uiso 1 1 calc R . .
H24B H 0.7893 0.8663 0.5035 0.058 Uiso 1 1 calc R . .
H24C H 0.8784 0.8046 0.5278 0.058 Uiso 1 1 calc R . .
C25A C 0.4074(12) 0.5295(7) 0.4963(6) 0.018(3) Uani 1 1 d . . .
H25A H 0.3448 0.5078 0.5164 0.022 Uiso 1 1 calc R . .
H25B H 0.4541 0.4910 0.4820 0.022 Uiso 1 1 calc R . .
C26A C 0.3484(13) 0.5688(8) 0.4390(6) 0.023(4) Uani 1 1 d . . .
C27A C 0.2949(12) 0.5197(8) 0.3891(7) 0.027(4) Uani 1 1 d . . .
H27A H 0.2285 0.4952 0.4027 0.040 Uiso 1 1 calc R . .
H27B H 0.3539 0.4855 0.3807 0.040 Uiso 1 1 calc R . .
H27C H 0.2672 0.5461 0.3511 0.040 Uiso 1 1 calc R . .
C28A C 0.2598(14) 0.6253(9) 0.4534(7) 0.037(4) Uani 1 1 d . . .
H28A H 0.1926 0.6027 0.4679 0.056 Uiso 1 1 calc R . .
H28B H 0.2325 0.6523 0.4157 0.056 Uiso 1 1 calc R . .
H28C H 0.2984 0.6568 0.4858 0.056 Uiso 1 1 calc R . .
Cu1B Cu 0.63682(14) 0.88794(9) 0.87167(7) 0.0165(4) Uani 1 1 d . . .
Cu2B Cu 0.98698(14) 0.71045(8) 0.96988(7) 0.0158(4) Uani 1 1 d . . .
Cu3B Cu 0.84221(14) 0.87901(9) 1.04377(7) 0.0182(4) Uani 1 1 d . . .
Cu4B Cu 0.64722(15) 0.75909(9) 0.98319(8) 0.0203(4) Uani 1 1 d . . .
Cu5B Cu 0.99430(15) 0.88205(9) 0.92168(7) 0.0200(4) Uani 1 1 d . . .
Cu6B Cu 0.80262(16) 0.75039(9) 0.84880(8) 0.0241(5) Uani 1 1 d . . .
Cl1B Cl 0.8521(3) 0.93628(19) 1.13150(16) 0.0273(9) Uani 1 1 d . . .
Cl2B Cl 0.5081(3) 0.6979(2) 1.01573(18) 0.0320(10) Uani 1 1 d . . .
Cl3B Cl 1.1332(3) 0.9443(2) 0.89046(18) 0.0311(10) Uani 1 1 d . . .
Cl4B Cl 0.8043(4) 0.6904(2) 0.76336(17) 0.0484(13) Uani 1 1 d . . .
S1B S 0.6748(3) 0.87372(19) 0.97600(15) 0.0165(8) Uani 1 1 d . . .
S2B S 0.8237(3) 0.86571(18) 0.85715(16) 0.0187(9) Uani 1 1 d . . .
S3B S 0.9856(3) 0.82109(18) 1.00751(16) 0.0172(8) Uani 1 1 d . . .
S4B S 0.7917(3) 0.70516(18) 0.94249(16) 0.0177(8) Uani 1 1 d . . .
N1B N 0.4676(10) 0.9055(5) 0.8799(5) 0.018(3) Uani 1 1 d U . .
N2B N 0.5973(10) 0.8984(6) 0.7762(5) 0.018(3) Uani 1 1 d . . .
N3B N 1.1670(9) 0.7124(6) 0.9902(5) 0.015(2) Uani 1 1 d U . .
N4B N 0.9952(11) 0.6114(6) 0.9329(5) 0.028(3) Uani 1 1 d . . .
C29B C 0.3936(13) 0.8505(8) 0.8479(6) 0.028(4) Uani 1 1 d U . .
H29A H 0.3121 0.8569 0.8563 0.033 Uiso 1 1 calc R . .
H29B H 0.4218 0.8046 0.8651 0.033 Uiso 1 1 calc R . .
C30B C 0.3929(13) 0.8501(8) 0.7763(6) 0.026(4) Uani 1 1 d . . .
H30A H 0.3418 0.8112 0.7585 0.031 Uiso 1 1 calc R . .
H30B H 0.3558 0.8941 0.7592 0.031 Uiso 1 1 calc R . .
C31B C 0.5080(13) 0.8430(8) 0.7537(6) 0.025(4) Uani 1 1 d . . .
H31A H 0.4939 0.8438 0.7077 0.030 Uiso 1 1 calc R . .
H31B H 0.5416 0.7967 0.7667 0.030 Uiso 1 1 calc R . .
C32B C 0.5433(12) 0.9696(7) 0.7598(6) 0.019(3) Uani 1 1 d U . .
H32A H 0.4706 0.9634 0.7296 0.023 Uiso 1 1 calc R . .
H32B H 0.5987 0.9977 0.7394 0.023 Uiso 1 1 calc R . .
C33B C 0.5126(12) 1.0111(7) 0.8180(6) 0.020(3) Uani 1 1 d U . .
H33A H 0.5871 1.0203 0.8461 0.024 Uiso 1 1 calc R . .
H33B H 0.4800 1.0571 0.8032 0.024 Uiso 1 1 calc R . .
C34B C 0.4274(13) 0.9778(7) 0.8564(7) 0.025(3) Uani 1 1 d U . .
H34A H 0.3490 0.9740 0.8307 0.030 Uiso 1 1 calc R . .
H34B H 0.4199 1.0083 0.8923 0.030 Uiso 1 1 calc R . .
C35B C 0.4437(12) 0.9014(8) 0.9478(6) 0.025(4) Uani 1 1 d . . .
H35A H 0.4207 0.8529 0.9566 0.029 Uiso 1 1 calc R . .
H35B H 0.3765 0.9323 0.9524 0.029 Uiso 1 1 calc R . .
C36B C 0.5503(12) 0.9229(7) 0.9968(6) 0.018(3) Uani 1 1 d U . .
C37B C 0.5771(13) 1.0031(7) 0.9965(7) 0.026(4) Uani 1 1 d U . .
H37A H 0.5099 1.0291 1.0075 0.038 Uiso 1 1 calc R . .
H37B H 0.5910 1.0172 0.9549 0.038 Uiso 1 1 calc R . .
H37C H 0.6470 1.0132 1.0268 0.038 Uiso 1 1 calc R . .
C38B C 0.5237(12) 0.9025(8) 1.0590(6) 0.024(4) Uani 1 1 d . . .
H38A H 0.4565 0.9296 1.0685 0.037 Uiso 1 1 calc R . .
H38B H 0.5923 0.9119 1.0905 0.037 Uiso 1 1 calc R . .
H38C H 0.5048 0.8525 1.0590 0.037 Uiso 1 1 calc R . .
C39B C 0.6995(11) 0.8827(8) 0.7442(6) 0.018(3) Uani 1 1 d U . .
H39A H 0.6862 0.9047 0.7026 0.022 Uiso 1 1 calc R . .
H39B H 0.7038 0.8315 0.7383 0.022 Uiso 1 1 calc R . .
C40B C 0.8179(13) 0.9082(7) 0.7792(6) 0.023(4) Uani 1 1 d . . .
C41B C 0.8356(12) 0.9853(7) 0.7905(6) 0.018(3) Uani 1 1 d U . .
H41A H 0.8329 1.0095 0.7506 0.027 Uiso 1 1 calc R . .
H41B H 0.9122 0.9932 0.8160 0.027 Uiso 1 1 calc R . .
H41C H 0.7733 1.0033 0.8122 0.027 Uiso 1 1 calc R . .
C42B C 0.9134(13) 0.8764(8) 0.7492(6) 0.026(4) Uani 1 1 d . . .
H42A H 0.9133 0.8973 0.7081 0.039 Uiso 1 1 calc R . .
H42B H 0.9003 0.8258 0.7447 0.039 Uiso 1 1 calc R . .
H42C H 0.9894 0.8849 0.7751 0.039 Uiso 1 1 calc R . .
C43B C 1.2137(13) 0.7060(8) 0.9305(6) 0.027(3) Uani 1 1 d U . .
H43A H 1.1786 0.7434 0.9022 0.032 Uiso 1 1 calc R . .
H43B H 1.2996 0.7141 0.9386 0.032 Uiso 1 1 calc R . .
C44B C 1.1919(13) 0.6386(8) 0.8988(7) 0.028(4) Uani 1 1 d . . .
H44A H 1.2302 0.6015 0.9265 0.034 Uiso 1 1 calc R . .
H44B H 1.2307 0.6393 0.8611 0.034 Uiso 1 1 calc R . .
C45B C 1.0666(14) 0.6191(8) 0.8797(6) 0.029(4) Uani 1 1 d . . .
H45A H 1.0634 0.5742 0.8568 0.035 Uiso 1 1 calc R . .
H45B H 1.0288 0.6551 0.8506 0.035 Uiso 1 1 calc R . .
C46B C 1.0560(13) 0.5626(7) 0.9828(6) 0.022(3) Uani 1 1 d U . .
H46A H 0.9968 0.5303 0.9957 0.026 Uiso 1 1 calc R . .
H46B H 1.1142 0.5339 0.9649 0.026 Uiso 1 1 calc R . .
C47B C 1.1180(12) 0.6000(7) 1.0399(6) 0.016(3) Uani 1 1 d U . .
H47A H 1.0568 0.6242 1.0592 0.019 Uiso 1 1 calc R . .
H47B H 1.1521 0.5635 1.0696 0.019 Uiso 1 1 calc R . .
C48B C 1.2131(12) 0.6522(7) 1.0349(6) 0.023(3) Uani 1 1 d U . .
H48A H 1.2796 0.6286 1.0195 0.028 Uiso 1 1 calc R . .
H48B H 1.2421 0.6716 1.0766 0.028 Uiso 1 1 calc R . .
C49B C 1.2110(12) 0.7841(7) 1.0189(7) 0.024(4) Uani 1 1 d . . .
H49A H 1.2887 0.7772 1.0447 0.028 Uiso 1 1 calc R . .
H49B H 1.2217 0.8166 0.9848 0.028 Uiso 1 1 calc R . .
C50B C 1.1283(11) 0.8177(7) 1.0588(6) 0.013(3) Uani 1 1 d . . .
C51B C 1.1141(13) 0.7784(8) 1.1179(6) 0.029(4) Uani 1 1 d . . .
H51A H 1.1900 0.7763 1.1452 0.043 Uiso 1 1 calc R . .
H51B H 1.0863 0.7308 1.1073 0.043 Uiso 1 1 calc R . .
H51C H 1.0569 0.8027 1.1392 0.043 Uiso 1 1 calc R . .
C52B C 1.1688(12) 0.8919(7) 1.0755(6) 0.021(3) Uani 1 1 d . . .
H52A H 1.2450 0.8906 1.1025 0.032 Uiso 1 1 calc R . .
H52B H 1.1111 0.9152 1.0972 0.032 Uiso 1 1 calc R . .
H52C H 1.1765 0.9178 1.0374 0.032 Uiso 1 1 calc R . .
C53B C 0.8772(12) 0.5835(7) 0.9074(6) 0.017(3) Uani 1 1 d U . .
H53A H 0.8601 0.5965 0.8629 0.020 Uiso 1 1 calc R . .
H53B H 0.8810 0.5318 0.9095 0.020 Uiso 1 1 calc R . .
C54B C 0.7768(14) 0.6066(7) 0.9378(6) 0.025(4) Uani 1 1 d . . .
C55B C 0.7759(14) 0.5798(8) 1.0034(7) 0.032(4) Uani 1 1 d . . .
H55A H 0.7672 0.5288 1.0026 0.048 Uiso 1 1 calc R . .
H55B H 0.7100 0.6009 1.0205 0.048 Uiso 1 1 calc R . .
H55C H 0.8499 0.5924 1.0296 0.048 Uiso 1 1 calc R . .
C56B C 0.6639(12) 0.5902(8) 0.8969(7) 0.025(4) Uani 1 1 d . . .
H56A H 0.6539 0.5394 0.8937 0.037 Uiso 1 1 calc R . .
H56B H 0.6654 0.6099 0.8554 0.037 Uiso 1 1 calc R . .
H56C H 0.5984 0.6106 0.9147 0.037 Uiso 1 1 calc R . .
N1S N 0.393(3) 0.8266(14) 0.4007(13) 0.232(17) Uani 1 1 d D . .
C1S C 0.317(3) 0.835(2) 0.4268(17) 0.150(9) Uani 1 1 d DU . .
C2S C 0.202(3) 0.8522(18) 0.4418(15) 0.149(8) Uani 1 1 d DU . .
O1S O 0.916(4) 0.475(3) 0.6793(15) 0.558(11) Uani 1 1 d DU . .
C5S C 0.979(3) 0.457(2) 0.5685(12) 0.26(2) Uani 1 1 d D . .
C6S C 0.969(9) 0.494(4) 0.628(2) 0.797(11) Uani 1 1 d DU . .
C7S C 0.906(2) 0.4925(14) 0.7411(10) 0.090(7) Uani 1 1 d DU . .
C8S C 0.797(3) 0.4698(12) 0.7677(9) 0.22(2) Uani 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'
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
N1A Cu1A N2A 90.1(5) . . ?
N1A Cu1A S2A 176.9(3) . . ?
N2A Cu1A S2A 87.6(4) . . ?
N1A Cu1A S1A 86.8(3) . . ?
N2A Cu1A S1A 177.0(4) . . ?
S2A Cu1A S1A 95.39(14) . . ?
N3A Cu2A N4A 89.4(4) . . ?
N3A Cu2A S4A 176.9(3) . . ?
N4A Cu2A S4A 87.6(4) . . ?
N3A Cu2A S3A 87.6(3) . . ?
N4A Cu2A S3A 176.0(4) . . ?
S4A Cu2A S3A 95.48(14) . . ?
Cl1A Cu3A S3A 131.49(17) . . ?
Cl1A Cu3A S1A 121.28(16) . . ?
S3A Cu3A S1A 107.16(15) . . ?
Cl2A Cu4A S1A 126.49(18) . . ?
Cl2A Cu4A S4A 123.45(18) . . ?
S1A Cu4A S4A 110.05(15) . . ?
Cl3A Cu5A S3A 129.21(16) . . ?
Cl3A Cu5A S2A 123.82(15) . . ?
S3A Cu5A S2A 106.95(14) . . ?
Cl4A Cu6A S4A 122.97(18) . . ?
Cl4A Cu6A S2A 122.54(18) . . ?
S4A Cu6A S2A 104.86(16) . . ?
C8A S1A Cu4A 112.5(5) . . ?
C8A S1A Cu3A 114.4(5) . . ?
Cu4A S1A Cu3A 103.62(16) . . ?
C8A S1A Cu1A 99.0(5) . . ?
Cu4A S1A Cu1A 93.47(15) . . ?
Cu3A S1A Cu1A 131.94(17) . . ?
C12A S2A Cu5A 113.6(5) . . ?
C12A S2A Cu6A 111.2(5) . . ?
Cu5A S2A Cu6A 104.80(17) . . ?
C12A S2A Cu1A 96.8(5) . . ?
Cu5A S2A Cu1A 127.28(18) . . ?
Cu6A S2A Cu1A 102.38(17) . . ?
C26A S3A Cu3A 111.9(5) . . ?
C26A S3A Cu5A 113.7(4) . . ?
Cu3A S3A Cu5A 100.82(15) . . ?
C26A S3A Cu2A 97.8(4) . . ?
Cu3A S3A Cu2A 95.88(15) . . ?
Cu5A S3A Cu2A 134.96(19) . . ?
C22A S4A Cu4A 110.8(5) . . ?
C22A S4A Cu6A 114.6(5) . . ?
Cu4A S4A Cu6A 109.68(18) . . ?
C22A S4A Cu2A 97.6(5) . . ?
Cu4A S4A Cu2A 94.87(16) . . ?
Cu6A S4A Cu2A 127.21(18) . . ?
C7A N1A C1A 107.6(10) . . ?
C7A N1A C6A 110.1(11) . . ?
C1A N1A C6A 110.5(10) . . ?
C7A N1A Cu1A 112.4(8) . . ?
C1A N1A Cu1A 106.9(8) . . ?
C6A N1A Cu1A 109.3(8) . . ?
C4A N2A C3A 110.6(11) . . ?
C4A N2A C11A 110.7(10) . . ?
C3A N2A C11A 107.4(11) . . ?
C4A N2A Cu1A 111.4(9) . . ?
C3A N2A Cu1A 105.5(8) . . ?
C11A N2A Cu1A 111.1(8) . . ?
C18A N3A C25A 110.2(11) . . ?
C18A N3A C17A 111.3(11) . . ?
C25A N3A C17A 105.5(10) . . ?
C18A N3A Cu2A 110.5(9) . . ?
C25A N3A Cu2A 111.5(8) . . ?
C17A N3A Cu2A 107.6(9) . . ?
C20A N4A C15A 110.3(12) . . ?
C20A N4A C21A 113.8(12) . . ?
C15A N4A C21A 106.8(11) . . ?
C20A N4A Cu2A 109.6(9) . . ?
C15A N4A Cu2A 104.4(9) . . ?
C21A N4A Cu2A 111.5(8) . . ?
C2A C1A N1A 115.1(12) . . ?
C1A C2A C3A 116.5(13) . . ?
N2A C3A C2A 115.5(12) . . ?
N2A C4A C5A 113.6(11) . . ?
C6A C5A C4A 117.9(12) . . ?
C5A C6A N1A 114.2(12) . . ?
N1A C7A C8A 116.9(12) . . ?
C9A C8A C10A 110.7(13) . . ?
C9A C8A C7A 115.1(13) . . ?
C10A C8A C7A 108.1(12) . . ?
C9A C8A S1A 108.4(10) . . ?
C10A C8A S1A 110.4(10) . . ?
C7A C8A S1A 104.0(10) . . ?
C12A C11A N2A 114.4(13) . . ?
C11A C12A C13A 116.2(13) . . ?
C11A C12A C14A 108.6(13) . . ?
C13A C12A C14A 107.7(13) . . ?
C11A C12A S2A 106.1(10) . . ?
C13A C12A S2A 109.1(10) . . ?
C14A C12A S2A 109.0(9) . . ?
N4A C15A C16A 118.0(13) . . ?
C17A C16A C15A 113.3(13) . . ?
N3A C17A C16A 116.8(12) . . ?
N3A C18A C19A 114.3(13) . . ?
C18A C19A C20A 114.9(13) . . ?
N4A C20A C19A 115.0(12) . . ?
C22A C21A N4A 113.5(11) . . ?
C21A C22A C24A 108.0(12) . . ?
C21A C22A C23A 115.5(12) . . ?
C24A C22A C23A 109.0(12) . . ?
C21A C22A S4A 107.4(10) . . ?
C24A C22A S4A 109.3(10) . . ?
C23A C22A S4A 107.4(10) . . ?
N3A C25A C26A 118.4(11) . . ?
C27A C26A C25A 111.6(12) . . ?
C27A C26A C28A 111.9(12) . . ?
C25A C26A C28A 113.7(12) . . ?
C27A C26A S3A 108.4(10) . . ?
C25A C26A S3A 103.1(9) . . ?
C28A C26A S3A 107.5(10) . . ?
N1B Cu1B N2B 90.3(4) . . ?
N1B Cu1B S1B 88.4(3) . . ?
N2B Cu1B S1B 177.9(3) . . ?
N1B Cu1B S2B 176.8(3) . . ?
N2B Cu1B S2B 86.9(3) . . ?
S1B Cu1B S2B 94.30(13) . . ?
N3B Cu2B N4B 89.7(5) . . ?
N3B Cu2B S4B 176.7(3) . . ?
N4B Cu2B S4B 87.6(4) . . ?
N3B Cu2B S3B 88.1(3) . . ?
N4B Cu2B S3B 176.9(4) . . ?
S4B Cu2B S3B 94.38(14) . . ?
Cl1B Cu3B S3B 127.88(15) . . ?
Cl1B Cu3B S1B 121.41(15) . . ?
S3B Cu3B S1B 110.70(14) . . ?
Cl2B Cu4B S1B 132.03(15) . . ?
Cl2B Cu4B S4B 120.29(16) . . ?
S1B Cu4B S4B 107.57(15) . . ?
Cl3B Cu5B S3B 132.68(15) . . ?
Cl3B Cu5B S2B 119.43(15) . . ?
S3B Cu5B S2B 107.78(15) . . ?
Cl4B Cu6B S2B 125.06(16) . . ?
Cl4B Cu6B S4B 125.56(16) . . ?
S2B Cu6B S4B 109.26(14) . . ?
C36B S1B Cu4B 111.3(5) . . ?
C36B S1B Cu3B 116.2(4) . . ?
Cu4B S1B Cu3B 96.65(14) . . ?
C36B S1B Cu1B 98.5(4) . . ?
Cu4B S1B Cu1B 100.44(15) . . ?
Cu3B S1B Cu1B 132.03(16) . . ?
C40B S2B Cu6B 111.6(5) . . ?
C40B S2B Cu5B 114.3(5) . . ?
Cu6B S2B Cu5B 105.21(15) . . ?
C40B S2B Cu1B 98.1(5) . . ?
Cu6B S2B Cu1B 95.91(15) . . ?
Cu5B S2B Cu1B 130.06(17) . . ?
C50B S3B Cu5B 112.3(4) . . ?
C50B S3B Cu3B 116.3(4) . . ?
Cu5B S3B Cu3B 99.67(15) . . ?
C50B S3B Cu2B 97.5(4) . . ?
Cu5B S3B Cu2B 100.49(15) . . ?
Cu3B S3B Cu2B 129.54(17) . . ?
C54B S4B Cu6B 110.7(5) . . ?
C54B S4B Cu2B 98.0(5) . . ?
Cu6B S4B Cu2B 91.80(14) . . ?
C54B S4B Cu4B 114.2(5) . . ?
Cu6B S4B Cu4B 109.24(16) . . ?
Cu2B S4B Cu4B 130.33(17) . . ?
C29B N1B C34B 111.6(10) . . ?
C29B N1B C35B 104.1(10) . . ?
C34B N1B C35B 106.1(10) . . ?
C29B N1B Cu1B 109.9(9) . . ?
C34B N1B Cu1B 111.7(8) . . ?
C35B N1B Cu1B 113.1(8) . . ?
C39B N2B C31B 104.8(10) . . ?
C39B N2B C32B 113.4(10) . . ?
C31B N2B C32B 108.6(10) . . ?
C39B N2B Cu1B 112.5(8) . . ?
C31B N2B Cu1B 107.1(8) . . ?
C32B N2B Cu1B 110.1(7) . . ?
C43B N3B C48B 110.7(10) . . ?
C43B N3B C49B 106.5(10) . . ?
C48B N3B C49B 110.0(9) . . ?
C43B N3B Cu2B 107.4(8) . . ?
C48B N3B Cu2B 111.1(8) . . ?
C49B N3B Cu2B 111.0(8) . . ?
C53B N4B C46B 110.0(11) . . ?
C53B N4B C45B 108.6(10) . . ?
C46B N4B C45B 111.0(11) . . ?
C53B N4B Cu2B 112.4(9) . . ?
C46B N4B Cu2B 109.2(8) . . ?
C45B N4B Cu2B 105.7(9) . . ?
N1B C29B C30B 113.2(12) . . ?
C31B C30B C29B 117.5(12) . . ?
C30B C31B N2B 115.2(12) . . ?
N2B C32B C33B 113.4(10) . . ?
C34B C33B C32B 118.1(12) . . ?
C33B C34B N1B 112.1(11) . . ?
N1B C35B C36B 113.9(11) . . ?
C38B C36B C35B 107.7(11) . . ?
C38B C36B C37B 109.2(11) . . ?
C35B C36B C37B 113.0(11) . . ?
C38B C36B S1B 111.7(10) . . ?
C35B C36B S1B 105.2(9) . . ?
C37B C36B S1B 109.9(9) . . ?
N2B C39B C40B 114.3(10) . . ?
C41B C40B C42B 112.4(12) . . ?
C41B C40B C39B 118.7(12) . . ?
C42B C40B C39B 108.2(11) . . ?
C41B C40B S2B 107.0(9) . . ?
C42B C40B S2B 106.9(10) . . ?
C39B C40B S2B 102.5(9) . . ?
C44B C43B N3B 115.3(12) . . ?
C43B C44B C45B 116.2(13) . . ?
C44B C45B N4B 115.1(12) . . ?
C47B C46B N4B 113.8(11) . . ?
C48B C47B C46B 121.0(11) . . ?
C47B C48B N3B 110.9(11) . . ?
C50B C49B N3B 113.9(11) . . ?
C51B C50B C52B 109.2(11) . . ?
C51B C50B C49B 115.5(11) . . ?
C52B C50B C49B 109.5(11) . . ?
C51B C50B S3B 109.2(9) . . ?
C52B C50B S3B 109.0(9) . . ?
C49B C50B S3B 104.3(9) . . ?
C54B C53B N4B 117.2(11) . . ?
C53B C54B C56B 109.8(12) . . ?
C53B C54B C55B 115.8(13) . . ?
C56B C54B C55B 111.1(12) . . ?
C53B C54B S4B 104.4(10) . . ?
C56B C54B S4B 107.7(10) . . ?
C55B C54B S4B 107.4(10) . . ?
N1S C1S C2S 162(4) . . ?
C6S O1S C7S 145(4) . . ?
O1S C6S C5S 132(4) . . ?
O1S C7S C8S 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
Cu1A N1A 2.050(11) . ?
Cu1A N2A 2.062(12) . ?
Cu1A S2A 2.260(4) . ?
Cu1A S1A 2.265(4) . ?
Cu2A N3A 2.079(11) . ?
Cu2A N4A 2.082(11) . ?
Cu2A S4A 2.255(4) . ?
Cu2A S3A 2.271(4) . ?
Cu3A Cl1A 2.194(4) . ?
Cu3A S3A 2.224(4) . ?
Cu3A S1A 2.260(4) . ?
Cu4A Cl2A 2.189(5) . ?
Cu4A S1A 2.230(4) . ?
Cu4A S4A 2.242(4) . ?
Cu5A Cl3A 2.191(4) . ?
Cu5A S3A 2.224(4) . ?
Cu5A S2A 2.231(4) . ?
Cu6A Cl4A 2.213(5) . ?
Cu6A S4A 2.253(4) . ?
Cu6A S2A 2.260(4) . ?
S1A C8A 1.838(15) . ?
S2A C12A 1.846(13) . ?
S3A C26A 1.883(15) . ?
S4A C22A 1.829(14) . ?
N1A C7A 1.494(17) . ?
N1A C1A 1.508(17) . ?
N1A C6A 1.545(16) . ?
N2A C4A 1.478(17) . ?
N2A C3A 1.502(17) . ?
N2A C11A 1.538(19) . ?
N3A C18A 1.454(18) . ?
N3A C25A 1.463(16) . ?
N3A C17A 1.482(17) . ?
N4A C20A 1.467(18) . ?
N4A C15A 1.471(19) . ?
N4A C21A 1.525(18) . ?
C1A C2A 1.454(19) . ?
C2A C3A 1.51(2) . ?
C4A C5A 1.55(2) . ?
C5A C6A 1.499(19) . ?
C7A C8A 1.51(2) . ?
C8A C9A 1.46(2) . ?
C8A C10A 1.458(19) . ?
C11A C12A 1.46(2) . ?
C12A C13A 1.51(2) . ?
C12A C14A 1.55(2) . ?
C15A C16A 1.56(2) . ?
C16A C17A 1.49(2) . ?
C18A C19A 1.53(2) . ?
C19A C20A 1.558(19) . ?
C21A C22A 1.487(19) . ?
C22A C24A 1.50(2) . ?
C22A C23A 1.54(2) . ?
C25A C26A 1.524(18) . ?
C26A C27A 1.496(19) . ?
C26A C28A 1.55(2) . ?
Cu1B N1B 2.013(11) . ?
Cu1B N2B 2.068(10) . ?
Cu1B S1B 2.263(4) . ?
Cu1B S2B 2.263(4) . ?
Cu2B N3B 2.053(11) . ?
Cu2B N4B 2.065(12) . ?
Cu2B S4B 2.240(4) . ?
Cu2B S3B 2.269(4) . ?
Cu3B Cl1B 2.189(4) . ?
Cu3B S3B 2.230(4) . ?
Cu3B S1B 2.245(4) . ?
Cu4B Cl2B 2.187(4) . ?
Cu4B S1B 2.223(4) . ?
Cu4B S4B 2.250(4) . ?
Cu5B Cl3B 2.183(4) . ?
Cu5B S3B 2.217(4) . ?
Cu5B S2B 2.256(4) . ?
Cu6B Cl4B 2.187(4) . ?
Cu6B S2B 2.222(4) . ?
Cu6B S4B 2.236(4) . ?
S1B C36B 1.827(14) . ?
S2B C40B 1.874(14) . ?
S3B C50B 1.841(13) . ?
S4B C54B 1.893(14) . ?
N1B C29B 1.461(17) . ?
N1B C34B 1.521(17) . ?
N1B C35B 1.547(16) . ?
N2B C39B 1.487(16) . ?
N2B C31B 1.505(17) . ?
N2B C32B 1.516(16) . ?
N3B C43B 1.484(16) . ?
N3B C48B 1.548(17) . ?
N3B C49B 1.559(17) . ?
N4B C53B 1.487(18) . ?
N4B C46B 1.521(17) . ?
N4B C45B 1.525(18) . ?
C29B C30B 1.558(18) . ?
C30B C31B 1.489(19) . ?
C32B C33B 1.580(18) . ?
C33B C34B 1.522(19) . ?
C35B C36B 1.553(18) . ?
C36B C38B 1.485(18) . ?
C36B C37B 1.564(19) . ?
C39B C40B 1.536(19) . ?
C40B C41B 1.502(18) . ?
C40B C42B 1.49(2) . ?
C43B C44B 1.47(2) . ?
C44B C45B 1.49(2) . ?
C46B C47B 1.514(18) . ?
C47B C48B 1.497(19) . ?
C49B C50B 1.524(19) . ?
C50B C51B 1.519(18) . ?
C50B C52B 1.521(19) . ?
C53B C54B 1.48(2) . ?
C54B C56B 1.493(19) . ?
C54B C55B 1.519(19) . ?
N1S C1S 1.12(2) . ?
C1S C2S 1.45(2) . ?
O1S C6S 1.40(2) . ?
O1S C7S 1.407(18) . ?
C5S C6S 1.49(2) . ?
C7S C8S 1.523(19) . ?
