#------------------------------------------------------------------------------
#$Date: 2021-02-25 11:15:26 +0200 (Thu, 25 Feb 2021) $
#$Revision: 262221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560636.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_1560636
loop_
_publ_author_name
'Liu, Yaru'
'Xing, Zhiyan'
'Zhang, Xiao'
'Liang, Guorui'
_publ_section_title
;
 Inorganic anion-dependent assembly of zero-, one-, two- and
 three-dimensional Cu(II)/Ag(I) complexes under the guidance of the HSAB
 theory: Synthesis, structure, and magnetic property
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              48
_journal_page_last               56
_journal_paper_doi               10.1016/j.jssc.2016.10.030
_journal_volume                  246
_journal_year                    2017
_chemical_formula_moiety         'C33 H37 Cu3 N15 O S4'
_chemical_formula_sum            'C33 H37 Cu3 N15 O S4'
_chemical_formula_weight         978.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 121.531(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5345(14)
_cell_length_b                   9.4368(4)
_cell_length_c                   18.1503(7)
_cell_measurement_reflns_used    2644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9930
_cell_measurement_theta_min      4.9090
_cell_volume                     4165.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0332890000
_diffrn_orient_matrix_UB_12      0.0342049000
_diffrn_orient_matrix_UB_13      -0.0530968000
_diffrn_orient_matrix_UB_21      -0.0670353000
_diffrn_orient_matrix_UB_22      -0.0714999000
_diffrn_orient_matrix_UB_23      -0.0342758000
_diffrn_orient_matrix_UB_31      -0.0415851000
_diffrn_orient_matrix_UB_32      0.1426863000
_diffrn_orient_matrix_UB_33      -0.0044262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7765
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.780
_diffrn_reflns_theta_min         4.916
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1996
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0277P)²+1.1819P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                4793
_reflns_number_total             5528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           1122-13
_cod_database_code               1560636
_chemical_oxdiff_formula         'C H N O S Cu'
_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.
;
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C20(H20A,H20B), C24(H24A,H24B),
 C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C33(H33)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
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'
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 -0.05731(4) 0.33295(10) -0.12211(5) 0.0388(2) Uani 1 1 d . . . . .
Cu2 Cu 0.13053(5) 0.11588(11) 0.22381(6) 0.0559(3) Uani 1 1 d . . . . .
Cu3 Cu 0.25591(4) 0.13357(11) 0.60728(6) 0.0513(3) Uani 1 1 d . . . . .
S1 S 0.21653(9) 0.3196(2) 0.50335(11) 0.0592(5) Uani 1 1 d . . . . .
S2 S 0.03428(9) 0.1585(3) 0.16083(12) 0.0661(6) Uani 1 1 d . . . . .
S3 S -0.15329(8) 0.6194(2) -0.36794(13) 0.0650(5) Uani 1 1 d . . . . .
S4 S 0.22010(9) 0.0906(2) 0.06935(14) 0.0629(5) Uani 1 1 d . . . . .
O1 O -0.0585(3) 0.5324(8) -0.0574(5) 0.090(2) Uani 1 1 d . . . . .
N1 N -0.1237(2) 0.2418(6) -0.1299(3) 0.0420(12) Uani 1 1 d . . . . .
N2 N -0.2043(2) 0.1480(6) -0.1736(3) 0.0434(12) Uani 1 1 d . . . . .
N3 N -0.2504(2) -0.0735(5) -0.2324(3) 0.0415(12) Uani 1 1 d . . . . .
N4 N -0.2551(2) -0.1247(6) -0.3048(3) 0.0454(12) Uani 1 1 d . . . . .
N5 N -0.2438(2) -0.2602(6) -0.2933(3) 0.0453(13) Uani 1 1 d . . . . .
N6 N 0.1333(2) -0.1008(6) 0.2474(3) 0.0451(13) Uani 1 1 d . . . . .
N7 N 0.1410(2) -0.1474(5) 0.3204(3) 0.0432(12) Uani 1 1 d . . . . .
N8 N 0.1337(2) -0.2901(5) 0.3146(3) 0.0395(11) Uani 1 1 d . . . . .
N9 N 0.0866(2) -0.4037(5) 0.3762(3) 0.0393(11) Uani 1 1 d . . . . .
N10 N 0.0088(2) -0.3885(5) 0.3721(3) 0.0396(11) Uani 1 1 d . . . . .
N11 N -0.1033(3) 0.4230(8) -0.2353(4) 0.0608(17) Uani 1 1 d . . . . .
N12 N 0.1626(3) 0.1394(7) 0.1529(4) 0.0641(17) Uani 1 1 d . . . . .
N13 N 0.1660(3) 0.2089(7) 0.3369(4) 0.0541(15) Uani 1 1 d . . . . .
N14 N -0.0502(4) 0.7015(11) 0.0350(9) 0.111(4) Uani 1 1 d . U . . .
N15 N -0.0119(3) 0.2363(8) -0.0114(4) 0.0575(16) Uani 1 1 d . . . . .
C1 C -0.1339(3) 0.2483(7) -0.0632(4) 0.0469(15) Uani 1 1 d . . . . .
H1 H -0.1102 0.2862 -0.0087 0.056 Uiso 1 1 calc R . . . .
C2 C -0.1832(3) 0.1915(7) -0.0895(5) 0.0497(16) Uani 1 1 d . . . . .
H2 H -0.1999 0.1831 -0.0574 0.060 Uiso 1 1 calc R . . . .
C3 C -0.1673(3) 0.1796(7) -0.1960(4) 0.0424(14) Uani 1 1 d . . . . .
C4 C -0.1736(3) 0.1423(8) -0.2803(4) 0.0540(18) Uani 1 1 d . . . . .
H4A H -0.1682 0.2267 -0.3055 0.065 Uiso 1 1 calc R . . . .
H4B H -0.2107 0.1085 -0.3194 0.065 Uiso 1 1 calc R . . . .
C5 C -0.1323(4) 0.0276(10) -0.2709(5) 0.068(2) Uani 1 1 d . . . . .
H5A H -0.0957 0.0545 -0.2250 0.081 Uiso 1 1 calc R . . . .
H5B H -0.1415 -0.0613 -0.2547 0.081 Uiso 1 1 calc R . . . .
C6 C -0.1325(5) 0.0070(12) -0.3535(7) 0.093(3) Uani 1 1 d . . . . .
H6A H -0.1036 -0.0572 -0.3433 0.139 Uiso 1 1 calc GR . . . .
H6B H -0.1267 0.0966 -0.3726 0.139 Uiso 1 1 calc GR . . . .
H6C H -0.1673 -0.0314 -0.3971 0.139 Uiso 1 1 calc GR . . . .
C7 C -0.2571(3) 0.0770(7) -0.2261(5) 0.0502(16) Uani 1 1 d . . . . .
H7A H -0.2793 0.0924 -0.2007 0.060 Uiso 1 1 calc R . . . .
H7B H -0.2764 0.1180 -0.2836 0.060 Uiso 1 1 calc R . . . .
C8 C -0.2356(3) -0.1767(7) -0.1717(4) 0.0416(13) Uani 1 1 d . . . . .
C9 C -0.2315(3) -0.2993(7) -0.2112(4) 0.0421(14) Uani 1 1 d . . . . .
C10 C -0.2177(3) -0.4293(8) -0.1699(5) 0.0590(19) Uani 1 1 d . . . . .
H10 H -0.2153 -0.5111 -0.1963 0.071 Uiso 1 1 calc R . . . .
C11 C -0.2078(4) -0.4294(9) -0.0866(5) 0.065(2) Uani 1 1 d . . . . .
H11 H -0.1980 -0.5141 -0.0559 0.078 Uiso 1 1 calc R . . . .
C12 C -0.2118(4) -0.3076(9) -0.0472(5) 0.061(2) Uani 1 1 d . . . . .
H12 H -0.2048 -0.3140 0.0088 0.073 Uiso 1 1 calc R . . . .
C13 C -0.2256(3) -0.1790(8) -0.0874(4) 0.0497(16) Uani 1 1 d . . . . .
H13 H -0.2283 -0.0979 -0.0607 0.060 Uiso 1 1 calc R . . . .
C14 C 0.1211(3) -0.2141(7) 0.1920(4) 0.0433(14) Uani 1 1 d . . . . .
C15 C 0.1105(4) -0.2223(9) 0.1071(5) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.1106 -0.1419 0.0776 0.071 Uiso 1 1 calc R . . . .
C16 C 0.1000(4) -0.3523(11) 0.0703(5) 0.075(3) Uani 1 1 d . . . . .
H16 H 0.0937 -0.3614 0.0148 0.090 Uiso 1 1 calc R . . . .
C17 C 0.0986(4) -0.4746(10) 0.1140(5) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.0895 -0.5610 0.0850 0.083 Uiso 1 1 calc R . . . .
C18 C 0.1099(3) -0.4712(7) 0.1968(5) 0.0498(16) Uani 1 1 d . . . . .
H18 H 0.1106 -0.5526 0.2262 0.060 Uiso 1 1 calc R . . . .
C19 C 0.1204(2) -0.3372(7) 0.2343(4) 0.0393(13) Uani 1 1 d . . . . .
C20 C 0.1399(3) -0.3655(7) 0.3885(4) 0.0434(14) Uani 1 1 d . . . . .
H20A H 0.1599 -0.3066 0.4396 0.052 Uiso 1 1 calc R . . . .
H20B H 0.1613 -0.4508 0.3978 0.052 Uiso 1 1 calc R . . . .
C21 C 0.0617(3) -0.5334(6) 0.3491(4) 0.0435(15) Uani 1 1 d . . . . .
H21 H 0.0752 -0.6123 0.3355 0.052 Uiso 1 1 calc R . . . .
C22 C 0.0140(3) -0.5235(7) 0.3463(4) 0.0439(14) Uani 1 1 d . . . . .
H22 H -0.0117 -0.5958 0.3296 0.053 Uiso 1 1 calc R . . . .
C23 C 0.0534(2) -0.3178(6) 0.3889(4) 0.0361(12) Uani 1 1 d . . . . .
C24 C 0.0644(3) -0.1643(6) 0.4130(4) 0.0419(14) Uani 1 1 d . . . . .
H24A H 0.1025 -0.1434 0.4332 0.050 Uiso 1 1 calc R . . . .
H24B H 0.0585 -0.1455 0.4602 0.050 Uiso 1 1 calc R . . . .
C25 C 0.0278(3) -0.0680(8) 0.3381(5) 0.0557(18) Uani 1 1 d . . . . .
H25A H -0.0103 -0.0925 0.3155 0.067 Uiso 1 1 calc R . . . .
H25B H 0.0354 -0.0821 0.2923 0.067 Uiso 1 1 calc R . . . .
C26 C 0.0370(5) 0.0868(9) 0.3651(7) 0.085(3) Uani 1 1 d . . . . .
H26A H 0.0752 0.1097 0.3908 0.128 Uiso 1 1 calc GR . . . .
H26B H 0.0261 0.1030 0.4063 0.128 Uiso 1 1 calc GR . . . .
H26C H 0.0154 0.1455 0.3152 0.128 Uiso 1 1 calc GR . . . .
C27 C -0.1243(3) 0.5051(8) -0.2896(4) 0.0459(15) Uani 1 1 d . . . . .
C28 C 0.0081(3) 0.2032(7) 0.0606(4) 0.0442(15) Uani 1 1 d . . . . .
C29 C 0.1873(3) 0.2500(7) 0.4065(4) 0.0429(14) Uani 1 1 d . . . . .
C30 C 0.1867(3) 0.1175(7) 0.1192(4) 0.0454(15) Uani 1 1 d . . . . .
C31 C -0.0338(8) 0.710(2) 0.1224(11) 0.184(9) Uani 1 1 d . U . . .
H31A H -0.0587 0.7707 0.1283 0.277 Uiso 1 1 calc GR . . . .
H31B H 0.0027 0.7484 0.1552 0.277 Uiso 1 1 calc GR . . . .
H31C H -0.0343 0.6173 0.1436 0.277 Uiso 1 1 calc GR . . . .
C32 C -0.0677(9) 0.827(2) -0.0157(13) 0.178(8) Uani 1 1 d . U . . .
H32A H -0.0788 0.8049 -0.0742 0.266 Uiso 1 1 calc GR . . . .
H32B H -0.0379 0.8941 0.0075 0.266 Uiso 1 1 calc GR . . . .
H32C H -0.0982 0.8676 -0.0145 0.266 Uiso 1 1 calc GR . . . .
C33 C -0.0520(6) 0.5858(18) -0.0078(14) 0.184(10) Uani 1 1 d . U . . .
H33 H -0.0403 0.5161 0.0345 0.221 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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 Cu1 O1 97.1(2) . .
N10 Cu1 O1 94.7(2) 2_554 .
N10 Cu1 N1 168.2(2) 2_554 .
N11 Cu1 O1 90.0(3) . .
N11 Cu1 N1 91.3(2) . .
N11 Cu1 N10 87.9(2) . 2_554
N15 Cu1 O1 92.1(3) . .
N15 Cu1 N1 88.1(2) . .
N15 Cu1 N10 92.3(2) . 2_554
N15 Cu1 N11 177.9(3) . .
N6 Cu2 S2 100.03(18) . .
N12 Cu2 S2 119.0(2) . .
N12 Cu2 N6 105.5(3) . .
N12 Cu2 N13 118.7(3) . .
N13 Cu2 S2 105.1(2) . .
N13 Cu2 N6 106.3(2) . .
S1 Cu3 S3 101.88(8) . 3_546
S4 Cu3 S1 119.35(9) 2 .
S4 Cu3 S3 105.90(9) 2 3_546
N5 Cu3 S1 96.83(16) 3_556 .
N5 Cu3 S3 110.78(17) 3_556 3_546
N5 Cu3 S4 120.59(17) 3_556 2
C29 S1 Cu3 108.6(2) . .
C28 S2 Cu2 108.7(3) . .
C27 S3 Cu3 102.0(3) . 3_454
C30 S4 Cu3 105.9(2) . 2_554
C33 O1 Cu1 152.6(16) . .
C1 N1 Cu1 122.6(4) . .
C3 N1 Cu1 130.6(5) . .
C3 N1 C1 106.5(6) . .
C2 N2 C7 124.3(6) . .
C3 N2 C2 108.2(5) . .
C3 N2 C7 127.6(6) . .
N4 N3 C7 118.8(6) . .
N4 N3 C8 111.4(5) . .
C8 N3 C7 129.6(6) . .
N5 N4 N3 107.8(5) . .
N4 N5 Cu3 116.6(4) . 3_444
N4 N5 C9 109.5(5) . .
C9 N5 Cu3 133.8(4) . 3_444
N7 N6 Cu2 120.6(4) . .
N7 N6 C14 108.8(5) . .
C14 N6 Cu2 130.0(4) . .
N6 N7 N8 108.6(5) . .
N7 N8 C19 110.4(5) . .
N7 N8 C20 118.5(5) . .
C19 N8 C20 131.1(6) . .
C21 N9 C20 125.2(6) . .
C23 N9 C20 126.2(5) . .
C23 N9 C21 108.6(5) . .
C22 N10 Cu1 121.6(4) . 2
C23 N10 Cu1 132.1(4) . 2
C23 N10 C22 106.3(5) . .
C27 N11 Cu1 163.0(7) . .
C30 N12 Cu2 161.6(6) . .
C29 N13 Cu2 173.1(6) . .
C31 N14 C32 118.6(14) . .
C33 N14 C31 126.8(18) . .
C33 N14 C32 114.6(17) . .
C28 N15 Cu1 162.2(7) . .
N1 C1 H1 125.3 . .
C2 C1 N1 109.4(6) . .
C2 C1 H1 125.3 . .
N2 C2 H2 126.8 . .
C1 C2 N2 106.4(6) . .
C1 C2 H2 126.8 . .
N1 C3 N2 109.6(6) . .
N1 C3 C4 125.8(6) . .
N2 C3 C4 124.5(6) . .
C3 C4 H4A 109.2 . .
C3 C4 H4B 109.2 . .
C3 C4 C5 112.2(6) . .
H4A C4 H4B 107.9 . .
C5 C4 H4A 109.2 . .
C5 C4 H4B 109.2 . .
C4 C5 H5A 109.2 . .
C4 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C6 C5 C4 112.0(8) . .
C6 C5 H5A 109.2 . .
C6 C5 H5B 109.2 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 H7A 109.3 . .
N2 C7 H7B 109.3 . .
N3 C7 N2 111.6(5) . .
N3 C7 H7A 109.3 . .
N3 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
N3 C8 C9 104.6(5) . .
N3 C8 C13 133.8(6) . .
C9 C8 C13 121.6(6) . .
N5 C9 C8 106.8(6) . .
C10 C9 N5 131.1(6) . .
C10 C9 C8 122.1(6) . .
C9 C10 H10 122.2 . .
C9 C10 C11 115.5(7) . .
C11 C10 H10 122.2 . .
C10 C11 H11 118.8 . .
C10 C11 C12 122.4(7) . .
C12 C11 H11 118.8 . .
C11 C12 H12 118.7 . .
C13 C12 C11 122.6(7) . .
C13 C12 H12 118.7 . .
C8 C13 H13 122.1 . .
C12 C13 C8 115.7(6) . .
C12 C13 H13 122.1 . .
N6 C14 C15 131.8(6) . .
N6 C14 C19 108.4(5) . .
C19 C14 C15 119.8(6) . .
C14 C15 H15 121.5 . .
C16 C15 C14 117.1(7) . .
C16 C15 H15 121.5 . .
C15 C16 H16 119.1 . .
C15 C16 C17 121.8(7) . .
C17 C16 H16 119.1 . .
C16 C17 H17 118.7 . .
C18 C17 C16 122.7(7) . .
C18 C17 H17 118.7 . .
C17 C18 H18 122.4 . .
C17 C18 C19 115.2(7) . .
C19 C18 H18 122.4 . .
N8 C19 C14 103.7(5) . .
N8 C19 C18 132.9(6) . .
C18 C19 C14 123.3(6) . .
N8 C20 N9 111.5(5) . .
N8 C20 H20A 109.3 . .
N8 C20 H20B 109.3 . .
N9 C20 H20A 109.3 . .
N9 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
N9 C21 H21 127.0 . .
C22 C21 N9 106.1(6) . .
C22 C21 H21 127.0 . .
N10 C22 H22 125.2 . .
C21 C22 N10 109.7(6) . .
C21 C22 H22 125.2 . .
N9 C23 C24 124.8(6) . .
N10 C23 N9 109.4(5) . .
N10 C23 C24 125.7(6) . .
C23 C24 H24A 109.2 . .
C23 C24 H24B 109.2 . .
C23 C24 C25 112.2(5) . .
H24A C24 H24B 107.9 . .
C25 C24 H24A 109.2 . .
C25 C24 H24B 109.2 . .
C24 C25 H25A 109.3 . .
C24 C25 H25B 109.3 . .
C24 C25 C26 111.5(7) . .
H25A C25 H25B 108.0 . .
C26 C25 H25A 109.3 . .
C26 C25 H25B 109.3 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N11 C27 S3 178.4(8) . .
N15 C28 S2 178.3(7) . .
N13 C29 S1 176.1(7) . .
N12 C30 S4 178.2(7) . .
N14 C31 H31A 109.5 . .
N14 C31 H31B 109.5 . .
N14 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N14 C32 H32A 109.5 . .
N14 C32 H32B 109.5 . .
N14 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O1 C33 N14 156(3) . .
O1 C33 H33 102.2 . .
N14 C33 H33 102.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 2.228(7) .
Cu1 N1 2.018(5) .
Cu1 N10 2.014(5) 2_554
Cu1 N11 1.962(6) .
Cu1 N15 1.956(6) .
Cu2 S2 2.393(2) .
Cu2 N6 2.082(5) .
Cu2 N12 1.942(7) .
Cu2 N13 1.958(6) .
Cu3 S1 2.385(2) .
Cu3 S3 2.391(2) 3_546
Cu3 S4 2.293(2) 2
Cu3 N5 2.061(5) 3_556
S1 C29 1.638(7) .
S2 C28 1.620(7) .
S3 Cu3 2.391(2) 3_454
S3 C27 1.625(7) .
S4 Cu3 2.293(2) 2_554
S4 C30 1.643(7) .
O1 C33 0.962(14) .
N1 C1 1.385(8) .
N1 C3 1.331(8) .
N2 C2 1.378(8) .
N2 C3 1.347(9) .
N2 C7 1.459(8) .
N3 N4 1.340(7) .
N3 C7 1.445(8) .
N3 C8 1.361(8) .
N4 N5 1.309(8) .
N5 Cu3 2.061(5) 3_444
N5 C9 1.389(8) .
N6 N7 1.300(7) .
N6 C14 1.382(8) .
N7 N8 1.358(7) .
N8 C19 1.375(8) .
N8 C20 1.445(7) .
N9 C20 1.463(8) .
N9 C21 1.371(8) .
N9 C23 1.354(8) .
N10 Cu1 2.014(5) 2
N10 C22 1.391(8) .
N10 C23 1.323(8) .
N11 C27 1.145(9) .
N12 C30 1.152(9) .
N13 C29 1.146(9) .
N14 C31 1.402(18) .
N14 C32 1.42(2) .
N14 C33 1.324(13) .
N15 C28 1.162(9) .
C1 H1 0.9300 .
C1 C2 1.338(10) .
C2 H2 0.9300 .
C3 C4 1.487(9) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.542(11) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.509(11) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.397(9) .
C8 C13 1.403(9) .
C9 C10 1.384(10) .
C10 H10 0.9300 .
C10 C11 1.384(10) .
C11 H11 0.9300 .
C11 C12 1.390(11) .
C12 H12 0.9300 .
C12 C13 1.364(10) .
C13 H13 0.9300 .
C14 C15 1.410(9) .
C14 C19 1.397(9) .
C15 H15 0.9300 .
C15 C16 1.353(12) .
C16 H16 0.9300 .
C16 C17 1.413(12) .
C17 H17 0.9300 .
C17 C18 1.362(10) .
C18 H18 0.9300 .
C18 C19 1.393(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21 0.9300 .
C21 C22 1.338(9) .
C22 H22 0.9300 .
C23 C24 1.499(8) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 C25 1.511(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.519(10) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 O1 C33 N14 175.8(18) . . . .
Cu1 N1 C1 C2 173.8(5) . . . .
Cu1 N1 C3 N2 -173.2(4) . . . .
Cu1 N1 C3 C4 10.1(10) . . . .
Cu1 N10 C22 C21 -179.2(4) 2 . . .
Cu1 N10 C23 N9 179.0(4) 2 . . .
Cu1 N10 C23 C24 -4.4(9) 2 . . .
Cu2 N6 N7 N8 171.9(4) . . . .
Cu2 N6 C14 C15 10.1(12) . . . .
Cu2 N6 C14 C19 -170.3(5) . . . .
Cu3 N5 C9 C8 176.2(5) 3_444 . . .
Cu3 N5 C9 C10 -4.1(12) 3_444 . . .
N1 C1 C2 N2 0.3(8) . . . .
N1 C3 C4 C5 65.5(9) . . . .
N2 C3 C4 C5 -110.7(8) . . . .
N3 N4 N5 Cu3 -177.2(4) . . . 3_444
N3 N4 N5 C9 0.1(7) . . . .
N3 C8 C9 N5 0.5(7) . . . .
N3 C8 C9 C10 -179.1(6) . . . .
N3 C8 C13 C12 179.3(7) . . . .
N4 N3 C7 N2 -101.8(7) . . . .
N4 N3 C8 C9 -0.5(7) . . . .
N4 N3 C8 C13 -179.8(7) . . . .
N4 N5 C9 C8 -0.4(7) . . . .
N4 N5 C9 C10 179.3(7) . . . .
N5 C9 C10 C11 179.8(7) . . . .
N6 N7 N8 C19 -0.4(7) . . . .
N6 N7 N8 C20 -179.7(5) . . . .
N6 C14 C15 C16 179.5(8) . . . .
N6 C14 C19 N8 -1.2(7) . . . .
N6 C14 C19 C18 -179.4(6) . . . .
N7 N6 C14 C15 -178.6(8) . . . .
N7 N6 C14 C19 1.0(8) . . . .
N7 N8 C19 C14 1.0(7) . . . .
N7 N8 C19 C18 178.9(7) . . . .
N7 N8 C20 N9 103.2(6) . . . .
N9 C21 C22 N10 -0.4(7) . . . .
N9 C23 C24 C25 105.7(7) . . . .
N10 C23 C24 C25 -70.3(8) . . . .
C1 N1 C3 N2 0.4(7) . . . .
C1 N1 C3 C4 -176.3(6) . . . .
C2 N2 C3 N1 -0.2(7) . . . .
C2 N2 C3 C4 176.5(7) . . . .
C2 N2 C7 N3 -103.1(8) . . . .
C3 N1 C1 C2 -0.4(8) . . . .
C3 N2 C2 C1 -0.1(8) . . . .
C3 N2 C7 N3 75.3(9) . . . .
C3 C4 C5 C6 -170.8(7) . . . .
C7 N2 C2 C1 178.5(6) . . . .
C7 N2 C3 N1 -178.8(6) . . . .
C7 N2 C3 C4 -2.0(11) . . . .
C7 N3 N4 N5 175.8(5) . . . .
C7 N3 C8 C9 -175.4(6) . . . .
C7 N3 C8 C13 5.3(11) . . . .
C8 N3 N4 N5 0.3(7) . . . .
C8 N3 C7 N2 72.7(9) . . . .
C8 C9 C10 C11 -0.6(11) . . . .
C9 C8 C13 C12 0.1(10) . . . .
C9 C10 C11 C12 0.6(13) . . . .
C10 C11 C12 C13 -0.3(14) . . . .
C11 C12 C13 C8 -0.1(12) . . . .
C13 C8 C9 N5 180.0(6) . . . .
C13 C8 C9 C10 0.3(10) . . . .
C14 N6 N7 N8 -0.4(7) . . . .
C14 C15 C16 C17 1.4(14) . . . .
C15 C14 C19 N8 178.5(6) . . . .
C15 C14 C19 C18 0.3(10) . . . .
C15 C16 C17 C18 -3.0(15) . . . .
C16 C17 C18 C19 3.0(12) . . . .
C17 C18 C19 N8 -179.3(7) . . . .
C17 C18 C19 C14 -1.7(10) . . . .
C19 N8 C20 N9 -76.0(8) . . . .
C19 C14 C15 C16 -0.1(12) . . . .
C20 N8 C19 C14 -179.8(6) . . . .
C20 N8 C19 C18 -1.9(11) . . . .
C20 N9 C21 C22 -179.8(5) . . . .
C20 N9 C23 N10 -179.6(5) . . . .
C20 N9 C23 C24 3.8(9) . . . .
C21 N9 C20 N8 98.0(7) . . . .
C21 N9 C23 N10 0.9(7) . . . .
C21 N9 C23 C24 -175.8(5) . . . .
C22 N10 C23 N9 -1.1(7) . . . .
C22 N10 C23 C24 175.5(6) . . . .
C23 N9 C20 N8 -81.5(7) . . . .
C23 N9 C21 C22 -0.3(7) . . . .
C23 N10 C22 C21 1.0(7) . . . .
C23 C24 C25 C26 176.4(7) . . . .
C31 N14 C33 O1 -180(100) . . . .
C32 N14 C33 O1 2(4) . . . .
