#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/35/4313569.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_4313569
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            'C29.5 H60 Cl4 Cu4 N4 Ni2 O1.5 S4'
_chemical_formula_weight         1136.44
_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                 98.842(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.427(2)
_cell_length_b                   19.027(4)
_cell_length_c                   21.759(4)
_cell_measurement_temperature    110(2)
_cell_volume                     4674.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1348
_diffrn_reflns_av_sigmaI/netI    0.1587
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21034
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.012
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2324
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         10399
_refine_ls_number_restraints     391
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          5.657
_refine_ls_shift/su_mean         0.166
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0846P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                7495
_reflns_number_total             10399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262684si20021213_120438_2.cif
_cod_data_source_block           mm19m
_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        4674.7(16)
_cod_original_formula_sum        'C29.50 H60 Cl4 Cu4 N4 Ni2 O1.50 S4'
_cod_database_code               4313569
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 0.88837(18) 0.47918(11) 0.60991(9) 0.0198(5) Uani 1 1 d . . .
Cu2A Cu 0.68858(18) 0.60249(13) 0.55386(9) 0.0255(5) Uani 1 1 d . . .
Cu3A Cu 1.06611(17) 0.59822(11) 0.67759(9) 0.0202(5) Uani 1 1 d . . .
Cu4A Cu 0.8947(3) 0.73405(14) 0.61471(11) 0.0670(11) Uani 1 1 d . . .
Ni1A Ni 0.93008(18) 0.57988(11) 0.49169(9) 0.0164(5) Uani 1 1 d . . .
Ni2A Ni 0.73145(17) 0.62872(11) 0.70450(9) 0.0153(5) Uani 1 1 d . . .
Cl1A Cl 0.8766(4) 0.3637(2) 0.6023(2) 0.0295(11) Uani 1 1 d . . .
Cl2A Cl 0.5105(4) 0.6025(4) 0.4979(3) 0.068(2) Uani 1 1 d . . .
Cl3A Cl 1.2284(4) 0.5873(2) 0.74551(19) 0.0265(11) Uani 1 1 d . . .
Cl4A Cl 0.8369(4) 0.8443(2) 0.6216(2) 0.0308(12) Uani 1 1 d . . .
S1A S 0.7409(4) 0.5411(2) 0.64158(19) 0.0159(10) Uani 1 1 d . . .
S2A S 0.9120(4) 0.6608(2) 0.69734(19) 0.0178(10) Uani 1 1 d . . .
S3A S 1.0247(4) 0.5507(2) 0.58321(19) 0.0172(10) Uani 1 1 d . . .
S4A S 0.8401(4) 0.6665(2) 0.53051(19) 0.0176(10) Uani 1 1 d . . .
N1A N 0.5669(11) 0.6027(8) 0.7091(6) 0.022(2) Uani 1 1 d U . .
N2A N 0.7236(12) 0.7090(8) 0.7609(6) 0.020(2) Uani 1 1 d U . .
N3A N 1.0120(11) 0.4995(8) 0.4548(6) 0.020(2) Uani 1 1 d U . .
N4A N 0.8419(11) 0.6031(8) 0.4075(6) 0.021(2) Uani 1 1 d U . .
C1A C 0.4880(15) 0.6639(9) 0.6821(8) 0.023(2) Uani 1 1 d U . .
H1A1 H 0.5053 0.6752 0.6400 0.028 Uiso 1 1 calc R . .
H1A2 H 0.4039 0.6495 0.6781 0.028 Uiso 1 1 calc R . .
C2A C 0.5074(14) 0.7296(9) 0.7231(8) 0.024(2) Uani 1 1 d U . .
H2A1 H 0.4514 0.7666 0.7054 0.028 Uiso 1 1 calc R . .
H2A2 H 0.4902 0.7182 0.7652 0.028 Uiso 1 1 calc R . .
C3A C 0.6287(14) 0.7564(9) 0.7281(8) 0.022(2) Uani 1 1 d U . .
H3A1 H 0.6329 0.8020 0.7503 0.026 Uiso 1 1 calc R . .
H3A2 H 0.6462 0.7656 0.6856 0.026 Uiso 1 1 calc R . .
C4A C 0.6929(15) 0.6870(10) 0.8242(7) 0.021(3) Uani 1 1 d U . .
H4A1 H 0.6278 0.7169 0.8347 0.026 Uiso 1 1 calc R . .
H4A2 H 0.7627 0.6938 0.8567 0.026 Uiso 1 1 calc R . .
C5A C 0.6532(13) 0.6064(10) 0.8226(7) 0.022(3) Uani 1 1 d U . .
H5A1 H 0.7216 0.5772 0.8155 0.027 Uiso 1 1 calc R . .
H5A2 H 0.6339 0.5939 0.8640 0.027 Uiso 1 1 calc R . .
C6A C 0.5507(14) 0.5874(10) 0.7751(7) 0.022(2) Uani 1 1 d U . .
H6A1 H 0.4803 0.6134 0.7843 0.027 Uiso 1 1 calc R . .
H6A2 H 0.5345 0.5366 0.7789 0.027 Uiso 1 1 calc R . .
C7A C 0.5253(14) 0.5423(9) 0.6679(8) 0.022(2) Uani 1 1 d U . .
H7A1 H 0.4586 0.5193 0.6841 0.026 Uiso 1 1 calc R . .
H7A2 H 0.4947 0.5606 0.6259 0.026 Uiso 1 1 calc R . .
C8A C 0.6178(14) 0.4882(10) 0.6620(8) 0.022(3) Uani 1 1 d U . .
C9A C 0.6630(15) 0.4475(10) 0.7192(8) 0.028(4) Uani 1 1 d U . .
H9A1 H 0.7225 0.4753 0.7459 0.042 Uiso 1 1 calc R . .
H9A2 H 0.6990 0.4036 0.7076 0.042 Uiso 1 1 calc R . .
H9A3 H 0.5972 0.4366 0.7417 0.042 Uiso 1 1 calc R . .
C10A C 0.5698(14) 0.4387(10) 0.6066(8) 0.025(4) Uani 1 1 d U . .
H10D H 0.5047 0.4102 0.6176 0.037 Uiso 1 1 calc R . .
H10E H 0.6336 0.4078 0.5975 0.037 Uiso 1 1 calc R . .
H10F H 0.5410 0.4671 0.5698 0.037 Uiso 1 1 calc R . .
C11A C 0.8347(14) 0.7524(9) 0.7727(8) 0.022(2) Uani 1 1 d U . .
H11C H 0.8304 0.7898 0.7408 0.026 Uiso 1 1 calc R . .
H11D H 0.8397 0.7753 0.8138 0.026 Uiso 1 1 calc R . .
C12A C 0.9438(15) 0.7100(9) 0.7712(7) 0.020(3) Uani 1 1 d U . .
C13A C 0.9809(15) 0.6588(9) 0.8246(7) 0.022(4) Uani 1 1 d U . .
H13A H 0.9910 0.6843 0.8642 0.033 Uiso 1 1 calc R . .
H13B H 1.0558 0.6363 0.8193 0.033 Uiso 1 1 calc R . .
H13C H 0.9195 0.6228 0.8247 0.033 Uiso 1 1 calc R . .
C14A C 1.0512(15) 0.7585(9) 0.7686(7) 0.025(4) Uani 1 1 d U . .
H14D H 1.0322 0.7920 0.7343 0.037 Uiso 1 1 calc R . .
H14E H 1.1197 0.7301 0.7619 0.037 Uiso 1 1 calc R . .
H14F H 1.0698 0.7842 0.8079 0.037 Uiso 1 1 calc R . .
C15A C 0.9222(15) 0.4500(10) 0.4277(8) 0.024(2) Uani 1 1 d U . .
H15C H 0.8746 0.4363 0.4601 0.029 Uiso 1 1 calc R . .
H15D H 0.9625 0.4071 0.4158 0.029 Uiso 1 1 calc R . .
C16A C 0.8377(15) 0.4753(10) 0.3709(8) 0.026(2) Uani 1 1 d U . .
H16C H 0.7798 0.4377 0.3569 0.031 Uiso 1 1 calc R . .
H16D H 0.8831 0.4853 0.3366 0.031 Uiso 1 1 calc R . .
C17A C 0.7716(15) 0.5416(9) 0.3856(8) 0.023(2) Uani 1 1 d U . .
H17A H 0.7173 0.5551 0.3475 0.028 Uiso 1 1 calc R . .
H17B H 0.7219 0.5293 0.4175 0.028 Uiso 1 1 calc R . .
C18A C 0.9282(13) 0.6217(10) 0.3647(7) 0.021(2) Uani 1 1 d U . .
H18A H 0.9215 0.6727 0.3557 0.026 Uiso 1 1 calc R . .
H18B H 0.9052 0.5964 0.3249 0.026 Uiso 1 1 calc R . .
C19A C 1.0583(13) 0.6047(10) 0.3894(7) 0.021(2) Uani 1 1 d U . .
H19C H 1.0843 0.6347 0.4262 0.026 Uiso 1 1 calc R . .
H19D H 1.1068 0.6177 0.3571 0.026 Uiso 1 1 calc R . .
C20A C 1.0845(15) 0.5268(9) 0.4081(8) 0.021(2) Uani 1 1 d U . .
H20A H 1.0694 0.4972 0.3703 0.025 Uiso 1 1 calc R . .
H20B H 1.1695 0.5222 0.4255 0.025 Uiso 1 1 calc R . .
C21A C 1.0912(14) 0.4582(10) 0.5038(7) 0.021(2) Uani 1 1 d U . .
H21C H 1.1554 0.4364 0.4846 0.025 Uiso 1 1 calc R . .
H21D H 1.0444 0.4198 0.5188 0.025 Uiso 1 1 calc R . .
C22A C 1.1464(14) 0.5020(9) 0.5594(8) 0.020(3) Uani 1 1 d U . .
C23A C 1.2416(13) 0.5559(9) 0.5452(8) 0.022(4) Uani 1 1 d U . .
H23A H 1.3090 0.5306 0.5329 0.032 Uiso 1 1 calc R . .
H23B H 1.2686 0.5838 0.5826 0.032 Uiso 1 1 calc R . .
H23C H 1.2070 0.5870 0.5114 0.032 Uiso 1 1 calc R . .
C24A C 1.1998(14) 0.4550(10) 0.6116(8) 0.025(4) Uani 1 1 d U . .
H24D H 1.1444 0.4169 0.6169 0.038 Uiso 1 1 calc R . .
H24E H 1.2162 0.4823 0.6502 0.038 Uiso 1 1 calc R . .
H24F H 1.2739 0.4349 0.6019 0.038 Uiso 1 1 calc R . .
C25A C 0.7562(15) 0.6627(9) 0.4093(8) 0.023(2) Uani 1 1 d U . .
H25C H 0.7425 0.6855 0.3679 0.027 Uiso 1 1 calc R . .
H25D H 0.6795 0.6432 0.4171 0.027 Uiso 1 1 calc R . .
C26A C 0.7951(14) 0.7171(9) 0.4570(8) 0.023(3) Uani 1 1 d U . .
C27A C 0.8978(15) 0.7620(9) 0.4452(8) 0.026(4) Uani 1 1 d U . .
H27A H 0.9686 0.7326 0.4464 0.038 Uiso 1 1 calc R . .
H27B H 0.9126 0.7984 0.4772 0.038 Uiso 1 1 calc R . .
H27C H 0.8791 0.7841 0.4042 0.038 Uiso 1 1 calc R . .
C28A C 0.6905(15) 0.7642(10) 0.4661(8) 0.028(4) Uani 1 1 d U . .
H28A H 0.6661 0.7920 0.4284 0.043 Uiso 1 1 calc R . .
H28B H 0.7143 0.7958 0.5014 0.043 Uiso 1 1 calc R . .
H28C H 0.6241 0.7349 0.4745 0.043 Uiso 1 1 calc R . .
Cu1B Cu 0.48462(16) 0.30972(11) 0.92228(9) 0.0181(5) Uani 1 1 d . . .
Cu2B Cu 0.30173(18) 0.18159(11) 0.85102(9) 0.0205(5) Uani 1 1 d . . .
Cu3B Cu 0.33952(16) 0.30687(11) 1.03927(9) 0.0159(5) Uani 1 1 d . . .
Cu4B Cu 0.15420(17) 0.19359(11) 0.98200(9) 0.0182(5) Uani 1 1 d . . .
Ni1B Ni 0.13014(17) 0.31930(11) 0.86949(9) 0.0136(5) Uani 1 1 d . . .
Ni2B Ni 0.49044(17) 0.13885(11) 0.97000(9) 0.0129(5) Uani 1 1 d . . .
Cl1B Cl 0.6265(4) 0.3713(3) 0.8913(2) 0.0268(11) Uani 1 1 d . . .
Cl2B Cl 0.3012(4) 0.1205(3) 0.7652(2) 0.0378(13) Uani 1 1 d . . .
Cl3B Cl 0.3516(4) 0.3645(2) 1.12733(19) 0.0221(10) Uani 1 1 d . . .
Cl4B Cl 0.0097(4) 0.1335(3) 1.0128(2) 0.0282(11) Uani 1 1 d . . .
S1B S 0.3114(3) 0.2989(2) 0.85803(18) 0.0151(10) Uani 1 1 d . . .
S2B S 0.1733(3) 0.3088(2) 0.97004(18) 0.0151(9) Uani 1 1 d . . .
S3B S 0.4837(4) 0.2447(2) 1.00696(19) 0.0167(10) Uani 1 1 d . . .
S4B S 0.3000(3) 0.1363(2) 0.94564(19) 0.0150(9) Uani 1 1 d . . .
N1B N 0.0912(11) 0.3293(7) 0.7783(6) 0.020(2) Uani 1 1 d U . .
N2B N -0.0381(11) 0.3354(7) 0.8804(6) 0.0182(19) Uani 1 1 d U . .
N3B N 0.6670(11) 0.1428(7) 0.9886(6) 0.0172(19) Uani 1 1 d U . .
N4B N 0.4965(12) 0.0437(7) 0.9338(6) 0.021(2) Uani 1 1 d U . .
C1B C 0.0074(14) 0.2718(9) 0.7542(8) 0.022(2) Uani 1 1 d U . .
H1B1 H 0.0424 0.2259 0.7683 0.026 Uiso 1 1 calc R . .
H1B2 H -0.0046 0.2723 0.7081 0.026 Uiso 1 1 calc R . .
C2B C -0.1133(14) 0.2801(9) 0.7767(7) 0.022(2) Uani 1 1 d U . .
H2B1 H -0.1489 0.3250 0.7601 0.027 Uiso 1 1 calc R . .
H2B2 H -0.1657 0.2418 0.7580 0.027 Uiso 1 1 calc R . .
C3B C -0.1137(15) 0.2793(9) 0.8454(7) 0.022(2) Uani 1 1 d U . .
H3B1 H -0.0855 0.2328 0.8619 0.026 Uiso 1 1 calc R . .
H3B2 H -0.1962 0.2852 0.8533 0.026 Uiso 1 1 calc R . .
C4B C -0.0781(14) 0.4078(9) 0.8532(8) 0.020(2) Uani 1 1 d U . .
H4B1 H -0.1551 0.4023 0.8257 0.024 Uiso 1 1 calc R . .
H4B2 H -0.0907 0.4395 0.8877 0.024 Uiso 1 1 calc R . .
C5B C 0.0079(14) 0.4414(9) 0.8170(7) 0.020(2) Uani 1 1 d U . .
H5B1 H 0.0822 0.4504 0.8459 0.024 Uiso 1 1 calc R . .
H5B2 H -0.0246 0.4877 0.8022 0.024 Uiso 1 1 calc R . .
C6B C 0.0401(14) 0.4005(9) 0.7600(7) 0.019(2) Uani 1 1 d U . .
H6B1 H -0.0319 0.3947 0.7288 0.023 Uiso 1 1 calc R . .
H6B2 H 0.0983 0.4280 0.7407 0.023 Uiso 1 1 calc R . .
C7B C 0.1953(13) 0.3137(9) 0.7433(7) 0.019(2) Uani 1 1 d U . .
H7B1 H 0.1987 0.2625 0.7354 0.023 Uiso 1 1 calc R . .
H7B2 H 0.1823 0.3380 0.7026 0.023 Uiso 1 1 calc R . .
C8B C 0.3128(14) 0.3377(9) 0.7804(7) 0.019(3) Uani 1 1 d U . .
C9B C 0.3311(14) 0.4153(9) 0.7880(8) 0.021(4) Uani 1 1 d U . .
H9B1 H 0.4093 0.4244 0.8122 0.032 Uiso 1 1 calc R . .
H9B2 H 0.2697 0.4350 0.8098 0.032 Uiso 1 1 calc R . .
H9B3 H 0.3263 0.4373 0.7470 0.032 Uiso 1 1 calc R . .
C10B C 0.4100(14) 0.3070(10) 0.7512(7) 0.024(4) Uani 1 1 d U . .
H10A H 0.4012 0.2558 0.7491 0.036 Uiso 1 1 calc R . .
H10B H 0.4863 0.3190 0.7761 0.036 Uiso 1 1 calc R . .
H10C H 0.4068 0.3259 0.7091 0.036 Uiso 1 1 calc R . .
C11B C -0.0577(13) 0.3298(9) 0.9458(7) 0.017(2) Uani 1 1 d U . .
H11A H -0.0729 0.2800 0.9549 0.020 Uiso 1 1 calc R . .
H11B H -0.1297 0.3568 0.9507 0.020 Uiso 1 1 calc R . .
C12B C 0.0462(13) 0.3566(9) 0.9944(7) 0.017(2) Uani 1 1 d U . .
C13B C 0.0723(14) 0.4351(9) 0.9929(8) 0.020(4) Uani 1 1 d U . .
H13D H 0.0005 0.4616 0.9974 0.030 Uiso 1 1 calc R . .
H13E H 0.0978 0.4472 0.9533 0.030 Uiso 1 1 calc R . .
H13F H 0.1352 0.4470 1.0273 0.030 Uiso 1 1 calc R . .
C14B C 0.0254(14) 0.3350(9) 1.0584(7) 0.018(3) Uani 1 1 d U . .
H14A H 0.0936 0.3488 1.0890 0.027 Uiso 1 1 calc R . .
H14B H 0.0152 0.2839 1.0597 0.027 Uiso 1 1 calc R . .
H14C H -0.0460 0.3582 1.0682 0.027 Uiso 1 1 calc R . .
C15B C 0.7134(14) 0.1361(9) 0.9285(7) 0.019(2) Uani 1 1 d U . .
H15A H 0.7997 0.1451 0.9364 0.023 Uiso 1 1 calc R . .
H15B H 0.6766 0.1733 0.9001 0.023 Uiso 1 1 calc R . .
C16B C 0.6928(14) 0.0665(9) 0.8958(8) 0.021(2) Uani 1 1 d U . .
H16A H 0.7257 0.0681 0.8563 0.025 Uiso 1 1 calc R . .
H16B H 0.7349 0.0291 0.9222 0.025 Uiso 1 1 calc R . .
C17B C 0.5668(15) 0.0495(9) 0.8826(8) 0.022(2) Uani 1 1 d U . .
H17C H 0.5595 0.0042 0.8599 0.027 Uiso 1 1 calc R . .
H17D H 0.5286 0.0856 0.8535 0.027 Uiso 1 1 calc R . .
C18B C 0.5562(15) -0.0066(9) 0.9851(7) 0.021(2) Uani 1 1 d U . .
H18C H 0.4946 -0.0375 0.9979 0.025 Uiso 1 1 calc R . .
H18D H 0.6126 -0.0369 0.9671 0.025 Uiso 1 1 calc R . .
C19B C 0.6223(14) 0.0293(9) 1.0428(8) 0.019(2) Uani 1 1 d U . .
H19A H 0.5628 0.0524 1.0646 0.023 Uiso 1 1 calc R . .
H19B H 0.6607 -0.0078 1.0708 0.023 Uiso 1 1 calc R . .
C20B C 0.7145(14) 0.0828(9) 1.0344(7) 0.019(2) Uani 1 1 d U . .
H20C H 0.7811 0.0590 1.0188 0.022 Uiso 1 1 calc R . .
H20D H 0.7455 0.1036 1.0754 0.022 Uiso 1 1 calc R . .
C21B C 0.7130(13) 0.2141(8) 1.0184(7) 0.016(2) Uani 1 1 d U . .
H21A H 0.7903 0.2063 1.0451 0.019 Uiso 1 1 calc R . .
H21B H 0.7257 0.2473 0.9851 0.019 Uiso 1 1 calc R . .
C22B C 0.6290(13) 0.2460(9) 1.0565(7) 0.015(2) Uani 1 1 d U . .
C23B C 0.6179(14) 0.2079(9) 1.1187(7) 0.020(4) Uani 1 1 d U . .
H23D H 0.5940 0.1590 1.1101 0.030 Uiso 1 1 calc R . .
H23E H 0.5583 0.2318 1.1391 0.030 Uiso 1 1 calc R . .
H23F H 0.6945 0.2091 1.1461 0.030 Uiso 1 1 calc R . .
C24B C 0.6632(13) 0.3227(9) 1.0712(8) 0.018(3) Uani 1 1 d U . .
H24A H 0.7412 0.3245 1.0971 0.027 Uiso 1 1 calc R . .
H24B H 0.6043 0.3445 1.0935 0.027 Uiso 1 1 calc R . .
H24C H 0.6658 0.3482 1.0323 0.027 Uiso 1 1 calc R . .
C25B C 0.3752(14) 0.0146(9) 0.9078(8) 0.021(2) Uani 1 1 d U . .
H25A H 0.3564 0.0275 0.8633 0.026 Uiso 1 1 calc R . .
H25B H 0.3781 -0.0373 0.9105 0.026 Uiso 1 1 calc R . .
C26B C 0.2771(15) 0.0409(9) 0.9412(8) 0.021(3) Uani 1 1 d U . .
C27B C 0.2775(15) 0.0108(9) 1.0057(8) 0.022(4) Uani 1 1 d U . .
H27D H 0.2730 -0.0406 1.0031 0.033 Uiso 1 1 calc R . .
H27E H 0.2091 0.0288 1.0230 0.033 Uiso 1 1 calc R . .
H27F H 0.3507 0.0246 1.0326 0.033 Uiso 1 1 calc R . .
C28B C 0.1615(15) 0.0258(9) 0.8976(8) 0.024(4) Uani 1 1 d U . .
H28D H 0.1619 0.0506 0.8582 0.035 Uiso 1 1 calc R . .
H28E H 0.0943 0.0420 0.9169 0.035 Uiso 1 1 calc R . .
H28F H 0.1544 -0.0249 0.8897 0.035 Uiso 1 1 calc R . .
C2S C 0.947(10) 0.038(8) 0.778(3) 0.73(5) Uani 1 1 d U . .
H2S1 H 1.0227 0.0139 0.7911 1.098 Uiso 1 1 calc R . .
H2S2 H 0.9322 0.0711 0.8103 1.098 Uiso 1 1 calc R . .
H2S3 H 0.9513 0.0639 0.7393 1.098 Uiso 1 1 calc R . .
O2S O 0.870(7) -0.004(6) 0.769(2) 0.74(4) Uani 1 1 d U . .
H2S H 0.8464 -0.0075 0.7309 1.106 Uiso 1 1 calc R . .
C3S C 0.683(4) 0.402(3) 0.230(2) 0.186(17) Uani 1 1 d U . .
H3S1 H 0.7070 0.4433 0.2075 0.279 Uiso 1 1 calc R . .
H3S2 H 0.6594 0.3642 0.2002 0.279 Uiso 1 1 calc R . .
H3S3 H 0.7486 0.3870 0.2610 0.279 Uiso 1 1 calc R . .
O3S O 0.583(3) 0.4214(16) 0.2603(17) 0.188(16) Uani 1 1 d U . .
H3S H 0.5597 0.4621 0.2494 0.282 Uiso 1 1 calc R . .
O4S O 0.724(3) 0.2776(13) 0.4360(11) 0.185(11) Uani 1 1 d . . .
C4S C 0.863(4) 0.2550(19) 0.4009(16) 0.089(16) Uani 1 1 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'
Ni Ni 0.3393 1.1124 '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
Cl1A Cu1A S3A 129.07(19) . . ?
Cl1A Cu1A S1A 120.35(19) . . ?
S3A Cu1A S1A 110.39(18) . . ?
Cl2A Cu2A S1A 125.0(2) . . ?
Cl2A Cu2A S4A 123.7(2) . . ?
S1A Cu2A S4A 111.25(17) . . ?
Cl3A Cu3A S2A 122.21(18) . . ?
Cl3A Cu3A S3A 128.30(18) . . ?
S2A Cu3A S3A 109.48(17) . . ?
Cl4A Cu4A S4A 123.4(2) . . ?
Cl4A Cu4A S2A 121.4(2) . . ?
S4A Cu4A S2A 106.02(19) . . ?
N4A Ni1A N3A 90.1(6) . . ?
N4A Ni1A S4A 89.2(4) . . ?
N3A Ni1A S4A 179.3(4) . . ?
N4A Ni1A S3A 178.0(5) . . ?
N3A Ni1A S3A 88.6(4) . . ?
S4A Ni1A S3A 92.03(17) . . ?
N1A Ni2A N2A 91.6(6) . . ?
N1A Ni2A S1A 88.9(4) . . ?
N2A Ni2A S1A 179.3(4) . . ?
N1A Ni2A S2A 178.0(5) . . ?
N2A Ni2A S2A 87.8(4) . . ?
S1A Ni2A S2A 91.75(17) . . ?
C8A S1A Ni2A 98.9(6) . . ?
C8A S1A Cu2A 112.2(6) . . ?
Ni2A S1A Cu2A 96.02(18) . . ?
C8A S1A Cu1A 115.0(6) . . ?
Ni2A S1A Cu1A 135.1(2) . . ?
Cu2A S1A Cu1A 97.28(17) . . ?
C12A S2A Ni2A 98.1(5) . . ?
C12A S2A Cu3A 112.6(6) . . ?
Ni2A S2A Cu3A 130.6(2) . . ?
C12A S2A Cu4A 111.2(6) . . ?
Ni2A S2A Cu4A 105.2(2) . . ?
Cu3A S2A Cu4A 98.75(19) . . ?
C22A S3A Ni1A 99.4(6) . . ?
C22A S3A Cu1A 111.3(6) . . ?
Ni1A S3A Cu1A 97.23(18) . . ?
C22A S3A Cu3A 114.0(6) . . ?
Ni1A S3A Cu3A 137.9(2) . . ?
Cu1A S3A Cu3A 93.79(17) . . ?
C26A S4A Ni1A 98.1(5) . . ?
C26A S4A Cu2A 110.7(5) . . ?
Ni1A S4A Cu2A 95.94(19) . . ?
C26A S4A Cu4A 114.2(6) . . ?
Ni1A S4A Cu4A 131.3(2) . . ?
Cu2A S4A Cu4A 104.7(2) . . ?
C7A N1A C6A 110.6(14) . . ?
C7A N1A C1A 103.9(12) . . ?
C6A N1A C1A 111.2(13) . . ?
C7A N1A Ni2A 112.5(10) . . ?
C6A N1A Ni2A 110.9(10) . . ?
C1A N1A Ni2A 107.5(10) . . ?
C3A N2A C11A 106.3(14) . . ?
C3A N2A C4A 110.1(12) . . ?
C11A N2A C4A 107.6(12) . . ?
C3A N2A Ni2A 105.5(10) . . ?
C11A N2A Ni2A 114.4(10) . . ?
C4A N2A Ni2A 112.8(11) . . ?
C15A N3A C20A 112.3(13) . . ?
C15A N3A C21A 105.0(13) . . ?
C20A N3A C21A 109.0(12) . . ?
C15A N3A Ni1A 108.1(10) . . ?
C20A N3A Ni1A 110.2(10) . . ?
C21A N3A Ni1A 112.2(10) . . ?
C17A N4A C25A 106.6(12) . . ?
C17A N4A C18A 111.7(13) . . ?
C25A N4A C18A 109.4(13) . . ?
C17A N4A Ni1A 107.3(11) . . ?
C25A N4A Ni1A 112.4(10) . . ?
C18A N4A Ni1A 109.5(9) . . ?
C2A C1A N1A 111.8(13) . . ?
C3A C2A C1A 112.3(14) . . ?
C2A C3A N2A 115.5(15) . . ?
N2A C4A C5A 110.3(13) . . ?
C6A C5A C4A 116.1(14) . . ?
C5A C6A N1A 114.7(13) . . ?
C8A C7A N1A 114.7(14) . . ?
C7A C8A C9A 116.5(14) . . ?
C7A C8A C10A 108.2(14) . . ?
C9A C8A C10A 111.5(16) . . ?
C7A C8A S1A 102.7(12) . . ?
C9A C8A S1A 107.9(11) . . ?
C10A C8A S1A 109.5(11) . . ?
C12A C11A N2A 112.8(14) . . ?
C11A C12A C13A 117.7(14) . . ?
C11A C12A C14A 110.5(15) . . ?
C13A C12A C14A 106.4(14) . . ?
C11A C12A S2A 103.8(11) . . ?
C13A C12A S2A 109.5(12) . . ?
C14A C12A S2A 108.7(11) . . ?
N3A C15A C16A 116.4(15) . . ?
C15A C16A C17A 111.3(14) . . ?
N4A C17A C16A 117.7(14) . . ?
N4A C18A C19A 115.3(13) . . ?
C18A C19A C20A 115.4(14) . . ?
N3A C20A C19A 113.8(13) . . ?
N3A C21A C22A 114.0(14) . . ?
C24A C22A C21A 110.2(15) . . ?
C24A C22A C23A 109.1(14) . . ?
C21A C22A C23A 114.8(14) . . ?
C24A C22A S3A 109.3(11) . . ?
C21A C22A S3A 105.3(11) . . ?
C23A C22A S3A 108.0(12) . . ?
C26A C25A N4A 114.7(13) . . ?
C25A C26A C27A 115.7(14) . . ?
C25A C26A C28A 110.1(14) . . ?
C27A C26A C28A 109.6(15) . . ?
C25A C26A S4A 104.7(12) . . ?
C27A C26A S4A 108.6(12) . . ?
C28A C26A S4A 107.9(11) . . ?
Cl1B Cu1B S3B 130.70(18) . . ?
Cl1B Cu1B S1B 118.69(18) . . ?
S3B Cu1B S1B 110.38(17) . . ?
Cl2B Cu2B S4B 125.42(19) . . ?
Cl2B Cu2B S1B 125.34(18) . . ?
S4B Cu2B S1B 109.20(17) . . ?
Cl3B Cu3B S3B 126.19(17) . . ?
Cl3B Cu3B S2B 120.88(17) . . ?
S3B Cu3B S2B 112.90(17) . . ?
Cl4B Cu4B S2B 129.86(18) . . ?
Cl4B Cu4B S4B 119.38(19) . . ?
S2B Cu4B S4B 110.36(17) . . ?
N1B Ni1B N2B 91.9(5) . . ?
N1B Ni1B S1B 88.5(4) . . ?
N2B Ni1B S1B 178.5(4) . . ?
N1B Ni1B S2B 179.7(5) . . ?
N2B Ni1B S2B 88.2(4) . . ?
S1B Ni1B S2B 91.53(16) . . ?
N4B Ni2B N3B 91.1(6) . . ?
N4B Ni2B S4B 88.7(4) . . ?
N3B Ni2B S4B 177.3(4) . . ?
N4B Ni2B S3B 178.3(4) . . ?
N3B Ni2B S3B 89.0(4) . . ?
S4B Ni2B S3B 91.12(17) . . ?
C8B S1B Ni1B 100.2(5) . . ?
C8B S1B Cu2B 110.1(6) . . ?
Ni1B S1B Cu2B 98.58(18) . . ?
C8B S1B Cu1B 113.6(5) . . ?
Ni1B S1B Cu1B 132.8(2) . . ?
Cu2B S1B Cu1B 99.38(18) . . ?
C12B S2B Ni1B 100.1(5) . . ?
C12B S2B Cu4B 110.7(5) . . ?
Ni1B S2B Cu4B 101.35(19) . . ?
C12B S2B Cu3B 115.9(5) . . ?
Ni1B S2B Cu3B 135.75(19) . . ?
Cu4B S2B Cu3B 89.60(17) . . ?
C22B S3B Ni2B 98.6(5) . . ?
C22B S3B Cu1B 111.2(5) . . ?
Ni2B S3B Cu1B 101.77(18) . . ?
C22B S3B Cu3B 117.0(5) . . ?
Ni2B S3B Cu3B 132.7(2) . . ?
Cu1B S3B Cu3B 93.70(18) . . ?
C26B S4B Ni2B 99.5(6) . . ?
C26B S4B Cu4B 113.1(6) . . ?
Ni2B S4B Cu4B 132.9(2) . . ?
C26B S4B Cu2B 110.8(6) . . ?
Ni2B S4B Cu2B 93.79(17) . . ?
Cu4B S4B Cu2B 104.53(18) . . ?
C1B N1B C6B 111.3(12) . . ?
C1B N1B C7B 100.8(12) . . ?
C6B N1B C7B 110.0(12) . . ?
C1B N1B Ni1B 108.4(10) . . ?
C6B N1B Ni1B 111.8(10) . . ?
C7B N1B Ni1B 114.0(9) . . ?
C11B N2B C3B 106.0(12) . . ?
C11B N2B C4B 110.8(13) . . ?
C3B N2B C4B 109.0(12) . . ?
C11B N2B Ni1B 113.2(9) . . ?
C3B N2B Ni1B 108.6(10) . . ?
C4B N2B Ni1B 109.0(9) . . ?
C15B N3B C20B 111.3(12) . . ?
C15B N3B C21B 107.3(12) . . ?
C20B N3B C21B 108.0(12) . . ?
C15B N3B Ni2B 107.7(10) . . ?
C20B N3B Ni2B 110.1(9) . . ?
C21B N3B Ni2B 112.5(9) . . ?
C17B N4B C25B 108.5(13) . . ?
C17B N4B C18B 111.1(13) . . ?
C25B N4B C18B 108.6(13) . . ?
C17B N4B Ni2B 106.8(10) . . ?
C25B N4B Ni2B 113.3(10) . . ?
C18B N4B Ni2B 108.5(10) . . ?
N1B C1B C2B 111.8(14) . . ?
C3B C2B C1B 117.2(14) . . ?
C2B C3B N2B 114.2(14) . . ?
C5B C4B N2B 113.9(13) . . ?
C4B C5B C6B 117.4(14) . . ?
N1B C6B C5B 111.7(12) . . ?
C8B C7B N1B 111.4(12) . . ?
C10B C8B C9B 109.6(14) . . ?
C10B C8B C7B 108.2(13) . . ?
C9B C8B C7B 116.8(14) . . ?
C10B C8B S1B 110.3(12) . . ?
C9B C8B S1B 108.3(12) . . ?
C7B C8B S1B 103.5(11) . . ?
N2B C11B C12B 114.8(12) . . ?
C14B C12B C13B 110.2(14) . . ?
C14B C12B C11B 109.2(13) . . ?
C13B C12B C11B 116.1(13) . . ?
C14B C12B S2B 111.8(11) . . ?
C13B C12B S2B 108.0(11) . . ?
C11B C12B S2B 101.3(10) . . ?
N3B C15B C16B 116.1(14) . . ?
C17B C16B C15B 111.5(14) . . ?
C16B C17B N4B 120.2(14) . . ?
C19B C18B N4B 115.1(14) . . ?
C20B C19B C18B 118.3(14) . . ?
C19B C20B N3B 113.2(13) . . ?
C22B C21B N3B 112.4(12) . . ?
C21B C22B C24B 109.8(13) . . ?
C21B C22B C23B 116.0(13) . . ?
C24B C22B C23B 108.3(13) . . ?
C21B C22B S3B 105.6(11) . . ?
C24B C22B S3B 108.3(11) . . ?
C23B C22B S3B 108.5(11) . . ?
C26B C25B N4B 113.7(13) . . ?
C25B C26B C27B 115.0(14) . . ?
C25B C26B C28B 105.8(14) . . ?
C27B C26B C28B 112.6(14) . . ?
C25B C26B S4B 104.0(11) . . ?
C27B C26B S4B 110.3(11) . . ?
C28B C26B S4B 108.7(12) . . ?
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 Cl1A 2.206(5) . ?
Cu1A S3A 2.212(5) . ?
Cu1A S1A 2.249(5) . ?
Cu2A Cl2A 2.204(5) . ?
Cu2A S1A 2.239(5) . ?
Cu2A S4A 2.239(5) . ?
Cu3A Cl3A 2.197(4) . ?
Cu3A S2A 2.222(5) . ?
Cu3A S3A 2.227(5) . ?
Cu4A Cl4A 2.211(5) . ?
Cu4A S4A 2.246(5) . ?
Cu4A S2A 2.259(5) . ?
Ni1A N4A 2.000(13) . ?
Ni1A N3A 2.023(14) . ?
Ni1A S4A 2.181(5) . ?
Ni1A S3A 2.186(5) . ?
Ni2A N1A 1.962(13) . ?
Ni2A N2A 1.971(14) . ?
Ni2A S1A 2.170(5) . ?
Ni2A S2A 2.181(5) . ?
S1A C8A 1.840(17) . ?
S2A C12A 1.847(17) . ?
S3A C22A 1.812(17) . ?
S4A C26A 1.870(17) . ?
N1A C7A 1.49(2) . ?
N1A C6A 1.504(19) . ?
N1A C1A 1.53(2) . ?
N2A C3A 1.50(2) . ?
N2A C11A 1.50(2) . ?
N2A C4A 1.53(2) . ?
N3A C15A 1.45(2) . ?
N3A C20A 1.50(2) . ?
N3A C21A 1.51(2) . ?
N4A C17A 1.46(2) . ?
N4A C25A 1.50(2) . ?
N4A C18A 1.498(19) . ?
C1A C2A 1.53(2) . ?
C2A C3A 1.47(2) . ?
C4A C5A 1.60(2) . ?
C5A C6A 1.48(2) . ?
C7A C8A 1.50(2) . ?
C8A C9A 1.49(2) . ?
C8A C10A 1.56(2) . ?
C11A C12A 1.49(2) . ?
C12A C13A 1.53(2) . ?
C12A C14A 1.54(2) . ?
C15A C16A 1.52(2) . ?
C16A C17A 1.53(2) . ?
C18A C19A 1.54(2) . ?
C19A C20A 1.55(2) . ?
C21A C22A 1.52(2) . ?
C22A C24A 1.50(2) . ?
C22A C23A 1.56(2) . ?
C25A C26A 1.48(2) . ?
C26A C27A 1.51(2) . ?
C26A C28A 1.53(2) . ?
Cu1B Cl1B 2.190(5) . ?
Cu1B S3B 2.221(5) . ?
Cu1B S1B 2.251(4) . ?
Cu2B Cl2B 2.198(5) . ?
Cu2B S4B 2.235(5) . ?
Cu2B S1B 2.238(5) . ?
Cu3B Cl3B 2.193(4) . ?
Cu3B S3B 2.227(5) . ?
Cu3B S2B 2.236(4) . ?
Cu4B Cl4B 2.195(5) . ?
Cu4B S2B 2.223(5) . ?
Cu4B S4B 2.235(4) . ?
Ni1B N1B 1.975(13) . ?
Ni1B N2B 1.997(13) . ?
Ni1B S1B 2.159(4) . ?
Ni1B S2B 2.177(4) . ?
Ni2B N4B 1.979(14) . ?
Ni2B N3B 1.998(13) . ?
Ni2B S4B 2.160(4) . ?
Ni2B S3B 2.175(5) . ?
S1B C8B 1.846(16) . ?
S2B C12B 1.858(16) . ?
S3B C22B 1.836(16) . ?
S4B C26B 1.835(17) . ?
N1B C1B 1.50(2) . ?
N1B C6B 1.50(2) . ?
N1B C7B 1.536(19) . ?
N2B C11B 1.477(19) . ?
N2B C3B 1.50(2) . ?
N2B C4B 1.54(2) . ?
N3B C15B 1.489(19) . ?
N3B C20B 1.56(2) . ?
N3B C21B 1.56(2) . ?
N4B C17B 1.48(2) . ?
N4B C25B 1.52(2) . ?
N4B C18B 1.55(2) . ?
C1B C2B 1.54(2) . ?
C2B C3B 1.50(2) . ?
C4B C5B 1.50(2) . ?
C5B C6B 1.56(2) . ?
C7B C8B 1.53(2) . ?
C8B C10B 1.48(2) . ?
C8B C9B 1.50(2) . ?
C11B C12B 1.55(2) . ?
C12B C14B 1.51(2) . ?
C12B C13B 1.53(2) . ?
C15B C16B 1.51(2) . ?
C16B C17B 1.46(2) . ?
C18B C19B 1.52(2) . ?
C19B C20B 1.50(2) . ?
C21B C22B 1.49(2) . ?
C22B C24B 1.53(2) . ?
C22B C23B 1.56(2) . ?
C25B C26B 1.51(2) . ?
C26B C27B 1.51(2) . ?
C26B C28B 1.53(2) . ?
C2S O2S 1.18(10) . ?
C3S O3S 1.45(5) . ?
O4S C4S 1.92(5) . ?
