#------------------------------------------------------------------------------
#$Date: 2025-08-20 11:41:31 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301828 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/34/4033414.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_4033414
loop_
_publ_author_name
'Zhang, Meng-Juan'
'Tan, Da-Wei'
'Li, Hong-Xi'
'Young, David James'
'Wang, Hui-Fang'
'Li, Hai-Yan'
'Lang, Jian-Ping'
_publ_section_title
;
 Switchable Chemoselective Transfer Hydrogenations of Unsaturated
 Carbonyls Using Copper(I) N-Donor Thiolate Clusters.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1204
_journal_page_last               1215
_journal_paper_doi               10.1021/acs.joc.7b02676
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C96 H66 Cu6 N12 S6'
_chemical_formula_sum            'C96 H66 Cu6 N12 S6'
_chemical_formula_weight         1961.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.498(2)
_cell_length_b                   16.850(3)
_cell_length_c                   22.074(4)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5243
_cell_measurement_theta_min      3.0122
_cell_volume                     4217.9(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23919
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9574
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+3.1781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                6799
_reflns_number_total             9574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b02676_si_002.cif
_cod_data_source_block           1i
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4033412--4033414.cif.
;
_cod_original_cell_volume        4217.8(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4033414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.85005(4) 0.52247(4) 0.54784(2) 0.04999(17) Uani 1 1 d . . .
Cu2 Cu 1.05639(5) 0.42425(4) 0.57792(3) 0.05875(19) Uani 1 1 d . . .
Cu3 Cu 0.95950(5) 0.38070(4) 0.46212(2) 0.05651(18) Uani 1 1 d . . .
S1 S 1.09203(9) 0.54644(8) 0.62334(5) 0.0490(3) Uani 1 1 d . . .
S2 S 1.20015(9) 0.38820(8) 0.52717(5) 0.0499(3) Uani 1 1 d . . .
S3 S 0.82078(9) 0.39445(8) 0.52268(5) 0.0483(3) Uani 1 1 d . . .
N1 N 0.8665(3) 0.5437(2) 0.63880(14) 0.0451(9) Uani 1 1 d . . .
N2 N 1.0118(3) 0.5543(2) 0.72904(14) 0.0473(9) Uani 1 1 d . . .
N3 N 1.0636(3) 0.2839(2) 0.45763(16) 0.0503(9) Uani 1 1 d . . .
N4 N 1.2679(3) 0.2515(3) 0.48592(18) 0.0583(11) Uani 1 1 d . . .
N5 N 0.9638(3) 0.3444(2) 0.62334(15) 0.0481(9) Uani 1 1 d . . .
N6 N 0.7652(3) 0.2957(2) 0.60600(16) 0.0498(9) Uani 1 1 d . . .
C1 C 0.9794(3) 0.5496(3) 0.66835(17) 0.0448(10) Uani 1 1 d . . .
C2 C 0.7813(3) 0.5386(3) 0.67381(18) 0.0456(11) Uani 1 1 d . . .
C3 C 0.8097(4) 0.5399(3) 0.73735(18) 0.0495(11) Uani 1 1 d . . .
H3 H 0.7514 0.5341 0.7617 0.059 Uiso 1 1 calc R . .
C4 C 0.9259(4) 0.5500(3) 0.76370(18) 0.0472(11) Uani 1 1 d . C .
C5 C 0.9624(4) 0.5605(3) 0.83079(18) 0.0552(12) Uani 1 1 d . . .
C6 C 1.0795(4) 0.5563(3) 0.85686(19) 0.0610(14) Uani 1 1 d . C .
H6 H 1.1359 0.5450 0.8323 0.073 Uiso 1 1 calc R . .
C7 C 1.1142(5) 0.5687(4) 0.9192(2) 0.0789(18) Uani 1 1 d . . .
H7 H 1.1936 0.5650 0.9361 0.095 Uiso 1 1 calc R C .
C8 C 1.0343(6) 0.5862(5) 0.9556(2) 0.106(3) Uani 1 1 d . C .
H8 H 1.0566 0.5871 0.9980 0.127 Uiso 1 1 calc R A 1
C11 C 0.6569(3) 0.5324(3) 0.64211(18) 0.0433(10) Uani 1 1 d . . .
C12 C 0.5822(4) 0.4769(3) 0.6603(2) 0.0637(14) Uani 1 1 d . . .
H12 H 0.6101 0.4420 0.6920 0.076 Uiso 1 1 calc R . .
C13 C 0.4662(4) 0.4722(4) 0.6319(3) 0.0773(17) Uani 1 1 d . . .
H13 H 0.4168 0.4335 0.6436 0.093 Uiso 1 1 calc R . .
C14 C 0.4240(4) 0.5251(4) 0.5861(2) 0.0707(15) Uani 1 1 d . . .
H14 H 0.3453 0.5229 0.5677 0.085 Uiso 1 1 calc R . .
C15 C 0.4972(4) 0.5814(3) 0.5673(2) 0.0609(13) Uani 1 1 d . . .
H15 H 0.4684 0.6173 0.5365 0.073 Uiso 1 1 calc R . .
C16 C 0.6144(4) 0.5838(3) 0.59499(19) 0.0532(12) Uani 1 1 d . . .
H16 H 0.6651 0.6204 0.5816 0.064 Uiso 1 1 calc R . .
C17 C 1.1743(4) 0.2978(3) 0.48754(19) 0.0511(11) Uani 1 1 d . . .
C18 C 1.0466(4) 0.2162(3) 0.4243(2) 0.0552(12) Uani 1 1 d . . .
C19 C 1.1410(5) 0.1647(3) 0.4211(2) 0.0656(14) Uani 1 1 d . . .
H19 H 1.1294 0.1177 0.3988 0.079 Uiso 1 1 calc R . .
C20 C 1.2527(4) 0.1850(3) 0.4522(2) 0.0595(13) Uani 1 1 d . . .
C21 C 1.3604(5) 0.1382(4) 0.4496(3) 0.0697(15) Uani 1 1 d . . .
C22 C 1.4664(5) 0.1619(5) 0.4827(3) 0.097(2) Uani 1 1 d . . .
H22 H 1.4693 0.2063 0.5080 0.116 Uiso 1 1 calc R . .
C23 C 1.5698(7) 0.1204(6) 0.4789(4) 0.128(3) Uani 1 1 d . . .
H23 H 1.6411 0.1378 0.5011 0.154 Uiso 1 1 calc R . .
C24 C 1.5672(8) 0.0541(6) 0.4425(4) 0.122(3) Uani 1 1 d . . .
H24 H 1.6361 0.0261 0.4403 0.146 Uiso 1 1 calc R . .
C25 C 1.4637(8) 0.0301(5) 0.4099(4) 0.116(3) Uani 1 1 d . . .
H25 H 1.4613 -0.0148 0.3853 0.140 Uiso 1 1 calc R . .
C26 C 1.3593(6) 0.0722(4) 0.4129(3) 0.096(2) Uani 1 1 d . . .
H26 H 1.2887 0.0553 0.3897 0.115 Uiso 1 1 calc R . .
C27 C 0.9269(4) 0.2003(3) 0.3908(2) 0.0573(12) Uani 1 1 d . . .
C28 C 0.8275(4) 0.2285(4) 0.4115(3) 0.0768(17) Uani 1 1 d . . .
H28 H 0.8355 0.2556 0.4486 0.092 Uiso 1 1 calc R . .
C29 C 0.7167(5) 0.2170(4) 0.3776(3) 0.096(2) Uani 1 1 d . . .
H29 H 0.6511 0.2369 0.3922 0.116 Uiso 1 1 calc R . .
C30 C 0.7017(5) 0.1770(4) 0.3234(3) 0.0872(19) Uani 1 1 d . . .
H30 H 0.6266 0.1698 0.3008 0.105 Uiso 1 1 calc R . .
C31 C 0.7984(5) 0.1475(4) 0.3024(3) 0.0838(18) Uani 1 1 d . . .
H31 H 0.7887 0.1198 0.2655 0.101 Uiso 1 1 calc R . .
C32 C 0.9105(5) 0.1583(3) 0.3352(2) 0.0707(15) Uani 1 1 d . . .
H32 H 0.9753 0.1375 0.3204 0.085 Uiso 1 1 calc R . .
C33 C 0.8527(3) 0.3390(3) 0.59111(18) 0.0463(11) Uani 1 1 d . . .
C34 C 0.9876(4) 0.2993(3) 0.67457(19) 0.0515(11) Uani 1 1 d . C .
C35 C 0.9012(4) 0.2521(3) 0.6921(2) 0.0595(13) Uani 1 1 d . . .
H35 H 0.9183 0.2202 0.7267 0.071 Uiso 1 1 calc R . .
C36 C 0.7895(4) 0.2523(3) 0.6582(2) 0.0547(12) Uani 1 1 d . C .
C37 C 0.6882(4) 0.2093(3) 0.6766(2) 0.0650(14) Uani 1 1 d D . .
C40 C 0.4967(7) 0.1368(6) 0.7154(4) 0.126(3) Uani 1 1 d . . .
H40 H 0.4337 0.1075 0.7250 0.151 Uiso 1 1 calc R B 1
C41 C 0.6088(7) 0.1195(4) 0.7447(3) 0.099(2) Uani 1 1 d . C .
H41 H 0.6201 0.0837 0.7772 0.118 Uiso 1 1 calc R . .
C42 C 0.7042(5) 0.1553(4) 0.7258(3) 0.0781(17) Uani 1 1 d . C .
H42 H 0.7800 0.1435 0.7457 0.094 Uiso 1 1 calc R . .
C43 C 1.1085(4) 0.3043(4) 0.7123(2) 0.0609(14) Uani 1 1 d . . .
C9 C 0.9162(14) 0.6030(10) 0.9288(6) 0.107(5) Uani 0.738(10) 1 d P C 1
H9 H 0.8624 0.6234 0.9518 0.129 Uiso 0.738(10) 1 calc PR C 1
C10 C 0.8847(12) 0.5876(9) 0.8662(5) 0.081(4) Uani 0.738(10) 1 d P C 1
H10 H 0.8070 0.5963 0.8479 0.097 Uiso 0.738(10) 1 calc PR C 1
C9A C 0.923(3) 0.558(2) 0.9354(13) 0.072(10) Uani 0.262(10) 1 d P C 2
H9A H 0.8767 0.5441 0.9645 0.087 Uiso 0.262(10) 1 calc PR C 2
C10A C 0.878(4) 0.548(2) 0.8756(18) 0.071(10) Uani 0.262(10) 1 d P C 2
H10A H 0.7999 0.5340 0.8626 0.085 Uiso 0.262(10) 1 calc PR C 2
C38 C 0.5730(7) 0.2338(6) 0.6509(5) 0.075(3) Uani 0.738(10) 1 d P C 1
H38 H 0.5632 0.2730 0.6208 0.090 Uiso 0.738(10) 1 calc PR C 1
C39 C 0.4737(9) 0.2003(7) 0.6696(6) 0.092(3) Uani 0.738(10) 1 d P C 1
H39 H 0.3976 0.2172 0.6540 0.111 Uiso 0.738(10) 1 calc PR C 1
C38A C 0.5793(16) 0.2052(19) 0.6381(12) 0.075(3) Uani 0.262(10) 1 d PD C 2
H38A H 0.5630 0.2321 0.6008 0.090 Uiso 0.262(10) 1 calc PR C 2
C39A C 0.497(3) 0.1571(19) 0.6604(19) 0.092(3) Uani 0.262(10) 1 d PD C 2
H39A H 0.4349 0.1380 0.6316 0.111 Uiso 0.262(10) 1 calc PR C 2
C44 C 1.1746(6) 0.3766(5) 0.7161(3) 0.068(2) Uani 0.738(10) 1 d P C 1
H44 H 1.1440 0.4209 0.6938 0.081 Uiso 0.738(10) 1 calc PR C 1
C45 C 1.2855(6) 0.3805(6) 0.7532(4) 0.083(3) Uani 0.738(10) 1 d P C 1
H45 H 1.3297 0.4268 0.7537 0.100 Uiso 0.738(10) 1 calc PR C 1
C46 C 1.3295(11) 0.3186(7) 0.7884(5) 0.067(3) Uani 0.738(10) 1 d P C 1
H46 H 1.4028 0.3219 0.8135 0.080 Uiso 0.738(10) 1 calc PR C 1
C47 C 1.262(2) 0.2491(11) 0.7860(8) 0.073(5) Uani 0.738(10) 1 d P C 1
H47 H 1.2915 0.2052 0.8089 0.088 Uiso 0.738(10) 1 calc PR C 1
C48 C 1.1547(10) 0.2448(7) 0.7515(6) 0.070(3) Uani 0.738(10) 1 d P C 1
H48 H 1.1096 0.1995 0.7541 0.084 Uiso 0.738(10) 1 calc PR C 1
C44A C 1.2016(18) 0.307(2) 0.6815(14) 0.114(15) Uani 0.262(10) 1 d P C 2
H44A H 1.1892 0.3163 0.6394 0.137 Uiso 0.262(10) 1 calc PR C 2
C45A C 1.315(2) 0.295(2) 0.7131(15) 0.127(15) Uani 0.262(10) 1 d P C 2
H45A H 1.3792 0.2999 0.6924 0.153 Uiso 0.262(10) 1 calc PR C 2
C46A C 1.334(3) 0.278(2) 0.7727(17) 0.078(11) Uani 0.262(10) 1 d P C 2
H46A H 1.4106 0.2786 0.7940 0.094 Uiso 0.262(10) 1 calc PR C 2
C47A C 1.249(8) 0.260(4) 0.802(3) 0.09(2) Uani 0.262(10) 1 d P C 2
H47A H 1.2627 0.2451 0.8433 0.105 Uiso 0.262(10) 1 calc PR C 2
C48A C 1.124(4) 0.264(2) 0.765(2) 0.070(3) Uani 0.262(10) 1 d P C 2
H48A H 1.0613 0.2386 0.7789 0.084 Uiso 0.262(10) 1 calc PR C 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'
S S 0.1246 0.1234 '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
N1 Cu1 S3 113.77(12) . .
N1 Cu1 S2 125.91(12) . 3_766
S3 Cu1 S2 117.00(5) . 3_766
N1 Cu1 Cu3 91.69(10) . 3_766
S3 Cu1 Cu3 129.53(4) . 3_766
S2 Cu1 Cu3 69.89(4) 3_766 3_766
N1 Cu1 Cu2 86.23(10) . .
S3 Cu1 Cu2 65.65(4) . .
S2 Cu1 Cu2 131.17(4) 3_766 .
Cu3 Cu1 Cu2 74.01(3) 3_766 .
N5 Cu2 S2 123.26(11) . .
N5 Cu2 S1 116.07(11) . .
S2 Cu2 S1 111.72(5) . .
N5 Cu2 Cu3 96.67(10) . .
S2 Cu2 Cu3 71.10(4) . .
S1 Cu2 Cu3 131.99(4) . .
N5 Cu2 Cu1 90.89(10) . .
S2 Cu2 Cu1 133.79(4) . .
S1 Cu2 Cu1 70.50(4) . .
Cu3 Cu2 Cu1 75.16(3) . .
N3 Cu3 S1 118.20(11) . 3_766
N3 Cu3 S3 126.18(11) . .
S1 Cu3 S3 109.10(5) 3_766 .
N3 Cu3 Cu2 96.27(10) . .
S1 Cu3 Cu2 130.77(5) 3_766 .
S3 Cu3 Cu2 68.57(4) . .
N3 Cu3 Cu1 89.37(11) . 3_766
S1 Cu3 Cu1 73.36(4) 3_766 3_766
S3 Cu3 Cu1 129.23(4) . 3_766
Cu2 Cu3 Cu1 73.06(3) . 3_766
C1 S1 Cu3 109.97(15) . 3_766
C1 S1 Cu2 100.28(16) . .
Cu3 S1 Cu2 96.89(5) 3_766 .
C17 S2 Cu2 114.09(15) . .
C17 S2 Cu1 102.28(15) . 3_766
Cu2 S2 Cu1 93.81(5) . 3_766
C33 S3 Cu1 107.26(16) . .
C33 S3 Cu3 112.70(15) . .
Cu1 S3 Cu3 98.85(5) . .
C2 N1 C1 117.2(3) . .
C2 N1 Cu1 127.1(3) . .
C1 N1 Cu1 114.6(3) . .
C1 N2 C4 117.3(3) . .
C17 N3 C18 116.8(4) . .
C17 N3 Cu3 110.5(3) . .
C18 N3 Cu3 131.9(3) . .
C17 N4 C20 118.2(4) . .
C34 N5 C33 116.3(4) . .
C34 N5 Cu2 136.0(3) . .
C33 N5 Cu2 107.7(3) . .
C33 N6 C36 116.7(4) . .
N2 C1 N1 125.0(4) . .
N2 C1 S1 117.4(3) . .
N1 C1 S1 117.5(3) . .
N1 C2 C3 120.5(4) . .
N1 C2 C11 117.9(3) . .
C3 C2 C11 121.6(4) . .
C4 C3 C2 118.6(4) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
N2 C4 C3 121.2(4) . .
N2 C4 C5 116.6(4) . .
C3 C4 C5 122.2(4) . .
C10 C5 C6 117.8(6) . .
C10 C5 C4 120.7(6) . .
C6 C5 C4 120.5(4) . .
C10 C5 C10A 28.1(16) . .
C6 C5 C10A 114.0(17) . .
C4 C5 C10A 122.1(18) . .
C5 C6 C7 120.7(5) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 120.8(5) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9A 114.8(13) . .
C7 C8 C9 119.6(7) . .
C9A C8 C9 32.6(12) . .
C7 C8 H8 120.2 . .
C9A C8 H8 114.9 . .
C9 C8 H8 120.2 . .
C12 C11 C16 119.1(4) . .
C12 C11 C2 120.6(4) . .
C16 C11 C2 120.3(4) . .
C11 C12 C13 120.6(5) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 119.7(5) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 120.6(5) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C16 119.0(5) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C11 C16 C15 120.8(5) . .
C11 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
N4 C17 N3 125.7(5) . .
N4 C17 S2 116.7(3) . .
N3 C17 S2 117.4(4) . .
N3 C18 C19 120.4(4) . .
N3 C18 C27 117.8(4) . .
C19 C18 C27 121.9(5) . .
C20 C19 C18 118.7(5) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
N4 C20 C19 120.2(5) . .
N4 C20 C21 115.8(5) . .
C19 C20 C21 124.0(5) . .
C22 C21 C26 118.1(6) . .
C22 C21 C20 120.0(6) . .
C26 C21 C20 121.9(6) . .
C21 C22 C23 120.8(8) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C22 120.5(9) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C23 119.2(8) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 120.7(8) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C21 C26 C25 120.7(8) . .
C21 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C28 C27 C32 117.6(5) . .
C28 C27 C18 121.6(5) . .
C32 C27 C18 120.7(5) . .
C29 C28 C27 120.8(5) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C30 C29 C28 121.2(6) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 119.1(6) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
C30 C31 C32 121.0(6) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C31 C32 C27 120.3(5) . .
C31 C32 H32 119.9 . .
C27 C32 H32 119.9 . .
N6 C33 N5 126.3(4) . .
N6 C33 S3 116.4(3) . .
N5 C33 S3 117.3(3) . .
N5 C34 C35 120.2(4) . .
N5 C34 C43 118.3(4) . .
C35 C34 C43 121.5(4) . .
C36 C35 C34 119.9(4) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
N6 C36 C35 120.4(4) . .
N6 C36 C37 115.9(4) . .
C35 C36 C37 123.7(4) . .
C38A C37 C42 115.5(13) . .
C38A C37 C38 23.3(15) . .
C42 C37 C38 119.7(6) . .
C38A C37 C36 121.5(13) . .
C42 C37 C36 121.3(5) . .
C38 C37 C36 118.2(6) . .
C39A C40 C41 111.2(15) . .
C39A C40 C39 33.5(14) . .
C41 C40 C39 121.9(7) . .
C39A C40 H40 119.1 . .
C41 C40 H40 119.1 . .
C39 C40 H40 119.1 . .
C40 C41 C42 119.9(7) . .
C40 C41 H41 120.1 . .
C42 C41 H41 120.1 . .
C41 C42 C37 120.5(6) . .
C41 C42 H42 119.7 . .
C37 C42 H42 119.7 . .
C48A C43 C44A 117(2) . .
C48A C43 C48 25.1(15) . .
C44A C43 C48 94.8(12) . .
C48A C43 C44 113(2) . .
C44A C43 C44 63.1(16) . .
C48 C43 C44 116.0(7) . .
C48A C43 C34 116(2) . .
C44A C43 C34 117.2(12) . .
C48 C43 C34 122.4(7) . .
C44 C43 C34 121.0(5) . .
C10 C9 C8 116.8(11) . .
C10 C9 H9 121.6 . .
C8 C9 H9 121.6 . .
C5 C10 C9 123.0(12) . .
C5 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
C10A C9A C8 123(3) . .
C10A C9A H9A 118.4 . .
C8 C9A H9A 118.4 . .
C9A C10A C5 116(3) . .
C9A C10A H10A 121.9 . .
C5 C10A H10A 121.9 . .
C39 C38 C37 121.4(9) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
C38 C39 C40 115.8(9) . .
C38 C39 H39 122.1 . .
C40 C39 H39 122.1 . .
C37 C38A C39A 114(2) . .
C37 C38A H38A 123.0 . .
C39A C38A H38A 123.0 . .
C40 C39A C38A 127(3) . .
C40 C39A H39A 116.4 . .
C38A C39A H39A 116.4 . .
C45 C44 C43 119.9(7) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C46 C45 C44 121.3(9) . .
C46 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C45 C46 C47 118.1(12) . .
C45 C46 H46 121.0 . .
C47 C46 H46 121.0 . .
C48 C47 C46 121.3(13) . .
C48 C47 H47 119.4 . .
C46 C47 H47 119.4 . .
C47 C48 C43 122.9(14) . .
C47 C48 H48 118.5 . .
C43 C48 H48 118.5 . .
C43 C44A C45A 120(2) . .
C43 C44A H44A 120.1 . .
C45A C44A H44A 120.1 . .
C46A C45A C44A 121(3) . .
C46A C45A H45A 119.7 . .
C44A C45A H45A 119.7 . .
C47A C46A C45A 123(4) . .
C47A C46A H46A 118.7 . .
C45A C46A H46A 118.7 . .
C46A C47A C48A 116(5) . .
C46A C47A H47A 122.0 . .
C48A C47A H47A 122.0 . .
C43 C48A C47A 118(5) . .
C43 C48A H48A 121.1 . .
C47A C48A H48A 121.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.017(3) .
Cu1 S3 2.2390(15) .
Cu1 S2 2.2415(14) 3_766
Cu1 Cu3 2.7684(9) 3_766
Cu1 Cu2 2.8788(10) .
Cu2 N5 2.074(4) .
Cu2 S2 2.2291(13) .
Cu2 S1 2.2969(15) .
Cu2 Cu3 2.7153(11) .
Cu3 N3 2.035(4) .
Cu3 S1 2.2466(13) 3_766
Cu3 S3 2.2560(13) .
Cu3 Cu1 2.7684(9) 3_766
S1 C1 1.758(4) .
S1 Cu3 2.2466(13) 3_766
S2 C17 1.757(5) .
S2 Cu1 2.2415(14) 3_766
S3 C33 1.762(4) .
N1 C2 1.347(5) .
N1 C1 1.357(5) .
N2 C1 1.332(5) .
N2 C4 1.348(5) .
N3 C17 1.354(5) .
N3 C18 1.354(6) .
N4 C17 1.334(6) .
N4 C20 1.340(7) .
N5 C34 1.352(5) .
N5 C33 1.359(5) .
N6 C33 1.327(5) .
N6 C36 1.354(6) .
C2 C3 1.387(5) .
C2 C11 1.488(5) .
C3 C4 1.377(6) .
C3 H3 0.9300 .
C4 C5 1.482(5) .
C5 C10 1.360(14) .
C5 C6 1.376(6) .
C5 C10A 1.51(4) .
C6 C7 1.383(6) .
C6 H6 0.9300 .
C7 C8 1.350(8) .
C7 H7 0.9300 .
C8 C9A 1.37(4) .
C8 C9 1.418(15) .
C8 H8 0.9300 .
C11 C12 1.375(6) .
C11 C16 1.379(6) .
C12 C13 1.378(6) .
C12 H12 0.9300 .
C13 C14 1.374(7) .
C13 H13 0.9300 .
C14 C15 1.377(7) .
C14 H14 0.9300 .
C15 C16 1.385(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 C19 1.401(7) .
C18 C27 1.475(6) .
C19 C20 1.395(7) .
C19 H19 0.9300 .
C20 C21 1.478(7) .
C21 C22 1.374(8) .
C21 C26 1.374(9) .
C22 C23 1.394(9) .
C22 H22 0.9300 .
C23 C24 1.374(12) .
C23 H23 0.9300 .
C24 C25 1.346(11) .
C24 H24 0.9300 .
C25 C26 1.406(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.384(7) .
C27 C32 1.401(7) .
C28 C29 1.380(7) .
C28 H28 0.9300 .
C29 C30 1.361(8) .
C29 H29 0.9300 .
C30 C31 1.367(8) .
C30 H30 0.9300 .
C31 C32 1.382(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C34 C35 1.376(6) .
C34 C43 1.500(6) .
C35 C36 1.376(6) .
C35 H35 0.9300 .
C36 C37 1.485(6) .
C37 C38A 1.394(10) .
C37 C42 1.405(8) .
C37 C38 1.413(10) .
C40 C39A 1.26(4) .
C40 C41 1.374(10) .
C40 C39 1.466(14) .
C40 H40 0.9300 .
C41 C42 1.375(8) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C48A 1.34(4) .
C43 C44A 1.36(3) .
C43 C48 1.372(13) .
C43 C44 1.431(9) .
C9 C10 1.392(19) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C9A C10A 1.35(6) .
C9A H9A 0.9300 .
C10A H10A 0.9300 .
C38 C39 1.397(11) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C38A C39A 1.400(10) .
C38A H38A 0.9300 .
C39A H39A 0.9300 .
C44 C45 1.399(9) .
C44 H44 0.9300 .
C45 C46 1.347(14) .
C45 H45 0.9300 .
C46 C47 1.40(3) .
C46 H46 0.9300 .
C47 C48 1.34(3) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C44A C45A 1.39(3) .
C44A H44A 0.9300 .
C45A C46A 1.33(4) .
C45A H45A 0.9300 .
C46A C47A 1.30(11) .
C46A H46A 0.9300 .
C47A C48A 1.53(9) .
C47A H47A 0.9300 .
C48A H48A 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139095942
