#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:29:41 +0300 (Fri, 05 May 2023) $
#$Revision: 283108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131298.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_7131298
loop_
_publ_author_name
'Xu, Yue'
'Dong, Qing-Guo'
'Dong, Jian-Peng'
'Zhang, Huan'
'Li, Bo'
'Wang, Rui'
'Zang, Shuang-Quan'
_publ_section_title
;
 Assembly of copper-clusters into a framework: enhancing the structural
 stability and photocatalytic HER performance.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3067
_journal_page_last               3070
_journal_paper_doi               10.1039/d3cc00275f
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C48 H56 Cu8 N8 S12'
_chemical_formula_sum            'C48 H56 Cu8 N8 S12'
_chemical_formula_weight         1638.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-22 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1385(2)
_cell_length_b                   19.1450(5)
_cell_length_c                   15.7602(3)
_cell_measurement_reflns_used    4214
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      72.7040
_cell_measurement_theta_min      5.6280
_cell_volume                     3059.08(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      199.99(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  83.00   0.50    0.50    --    0.00  82.00  30.00   86
  2  ω    -20.00  57.00   0.50    0.50    --    0.00  57.00   0.00  154
  3  ω     76.00 185.00   0.50    3.00    --   95.80  30.00 -30.00  218
  4  ω     12.00  44.00   0.50    3.00    --   95.80 -30.00-180.00   64
  5  ω     54.00  88.00   0.50    3.00    --   95.80 -30.00-180.00   68
  6  ω    112.00 167.00   0.50    3.00    --   95.80  30.00-180.00  110
  7  ω     27.00 109.00   0.50    3.00    --   95.80 -61.00 -60.00  164
  8  ω     80.00 111.00   0.50    3.00    --   95.80 -45.00 -90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10734
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.383
_diffrn_reflns_theta_min         3.633
_exptl_absorpt_coefficient_mu    7.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 1595 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0449
_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)+(0.0636P)²+0.4931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.616
_reflns_Friedel_fraction_full    0.836
_reflns_Friedel_fraction_max     0.770
_reflns_number_gt                4788
_reflns_number_total             5537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00275f2.cif
_cod_data_source_block           hy
_cod_depositor_comments
'Adding full bibliography for 7131298--7131299.cif.'
_cod_database_code               7131298
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.536
_shelx_estimated_absorpt_t_min   0.223
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C5, C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim C15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C27(H27), C4(H4), C25(H25), C26(H26), C7(H7), C3(H3),
 C1(H1), C2(H2)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C15(H15A,H15B,
 H15C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C14(H14A,
 H14B,H14C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -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_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
Cu4 Cu 0.55337(11) 0.56999(5) 0.17860(6) 0.0456(3) Uani 1 1 d . . . . .
Cu1 Cu 0.36673(10) 0.54456(7) 0.53313(6) 0.0525(3) Uani 1 1 d . . . . .
Cu3 Cu 0.35363(10) 0.52628(5) 0.29180(6) 0.0467(3) Uani 1 1 d . . . . .
Cu2 Cu 0.55914(11) 0.57395(6) 0.42606(6) 0.0498(3) Uani 1 1 d . . . . .
S5 S 0.66768(19) 0.41476(9) 0.16693(10) 0.0476(4) Uani 1 1 d . . . . .
S4 S 0.65790(17) 0.59277(9) 0.29960(10) 0.0460(4) Uani 1 1 d . . . . .
S3 S 0.33351(19) 0.59249(11) 0.40876(10) 0.0513(4) Uani 1 1 d . . . . .
S2 S 0.67903(17) 0.57108(12) 0.54808(10) 0.0537(5) Uani 1 1 d . . . . .
S1 S 0.6482(2) 0.60712(17) 0.73181(12) 0.0787(8) Uani 1 1 d . . . . .
S6 S 0.8161(3) 0.44913(15) 0.00846(17) 0.0907(9) Uani 1 1 d . . . . .
N3 N 0.6569(6) 0.5362(3) 0.0752(3) 0.0483(14) Uani 1 1 d . . . . .
N2 N 0.4477(6) 0.5861(4) 0.6381(3) 0.0491(15) Uani 1 1 d . . . . .
C23 C 0.6660(8) 0.6394(4) -0.0223(4) 0.0526(18) Uani 1 1 d . . . . .
C20 C 0.7048(9) 0.4723(4) 0.0851(4) 0.0523(18) Uani 1 1 d . . . . .
C9 C 0.8381(8) 0.6162(4) 0.2946(5) 0.0574(18) Uani 1 1 d . . . . .
C24 C 0.7366(10) 0.6771(4) -0.0809(5) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.814359 0.657912 -0.105057 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7064(8) 0.5690(4) 0.0033(5) 0.0550(19) Uani 1 1 d . . . . .
C21 C 0.7943(11) 0.5270(6) -0.0403(6) 0.086(3) Uani 1 1 d . . . . .
H21 H 0.837289 0.540269 -0.091342 0.103 Uiso 1 1 calc R U . . .
C27 C 0.5470(11) 0.6676(5) 0.0038(5) 0.071(3) Uani 1 1 d . . . . .
H27 H 0.490249 0.642435 0.040770 0.085 Uiso 1 1 calc R U . . .
N4 N 0.5861(11) 0.7712(4) -0.0763(6) 0.085(3) Uani 1 1 d . . . . .
C4 C 0.2156(10) 0.6379(7) 0.8077(6) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.278479 0.657968 0.845179 0.098 Uiso 1 1 calc R U . . .
C8 C 0.5771(8) 0.5879(5) 0.6358(4) 0.0550(19) Uani 1 1 d . . . . .
C25 C 0.6952(12) 0.7419(5) -0.1043(6) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.748024 0.767492 -0.143181 0.087 Uiso 1 1 calc R U . . .
C5 C 0.2582(9) 0.6067(5) 0.7362(5) 0.064(2) Uani 1 1 d . U . . .
C12 C 0.8983(11) 0.5883(8) 0.2133(7) 0.106(5) Uani 1 1 d . . . . .
H12A H 0.887510 0.537443 0.211172 0.159 Uiso 1 1 calc R U . . .
H12B H 0.992397 0.599908 0.211689 0.159 Uiso 1 1 calc R U . . .
H12C H 0.853853 0.609482 0.164440 0.159 Uiso 1 1 calc R U . . .
C6 C 0.4013(8) 0.6024(5) 0.7174(4) 0.0540(18) Uani 1 1 d . . . . .
N1 N -0.0106(10) 0.6160(7) 0.7787(7) 0.112(4) Uani 1 1 d . . . . .
C11 C 0.9058(9) 0.5847(6) 0.3714(7) 0.084(3) Uani 1 1 d . . . . .
H11A H 0.867548 0.604467 0.423245 0.126 Uiso 1 1 calc R U . . .
H11B H 1.000257 0.595393 0.369383 0.126 Uiso 1 1 calc R U . . .
H11C H 0.893257 0.533959 0.371272 0.126 Uiso 1 1 calc R U . . .
C13 C 0.3233(9) 0.6915(5) 0.4067(6) 0.070(3) Uani 1 1 d . . . . .
C26 C 0.5129(13) 0.7330(6) -0.0252(6) 0.085(3) Uani 1 1 d . . . . .
H26 H 0.430906 0.751828 -0.007108 0.102 Uiso 1 1 calc R U . . .
C10 C 0.8462(12) 0.6947(5) 0.2970(10) 0.096(4) Uani 1 1 d . . . . .
H10A H 0.798614 0.714114 0.248271 0.144 Uiso 1 1 calc R U . . .
H10B H 0.938798 0.709151 0.294555 0.144 Uiso 1 1 calc R U . . .
H10C H 0.806308 0.711833 0.349655 0.144 Uiso 1 1 calc R U . . .
C7 C 0.4961(9) 0.6146(6) 0.7751(5) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.479750 0.625993 0.832864 0.090 Uiso 1 1 calc R U . . .
C3 C 0.0845(13) 0.6417(8) 0.8283(7) 0.098(4) Uani 1 1 d . . . . .
H3 H 0.060247 0.663581 0.880069 0.118 Uiso 1 1 calc R U . . .
C1 C 0.1627(11) 0.5862(8) 0.6818(9) 0.118(4) Uani 1 1 d . U . . .
H1 H 0.184759 0.568725 0.627211 0.141 Uiso 1 1 calc R U . . .
C15 C 0.4410(19) 0.7188(9) 0.4590(13) 0.066(5) Uani 0.5 1 d . U P A 2
H15A H 0.434462 0.701339 0.517283 0.099 Uiso 0.5 1 calc R U P A 2
H15B H 0.439824 0.769992 0.459457 0.099 Uiso 0.5 1 calc R U P A 2
H15C H 0.523541 0.702434 0.433465 0.099 Uiso 0.5 1 calc R U P A 2
C19 C 0.1980(18) 0.7082(11) 0.4589(15) 0.076(5) Uani 0.5 1 d . U P A 2
H19A H 0.122495 0.683285 0.434551 0.114 Uiso 0.5 1 calc R U P A 2
H19B H 0.181116 0.758595 0.457344 0.114 Uiso 0.5 1 calc R U P A 2
H19C H 0.210940 0.693300 0.517772 0.114 Uiso 0.5 1 calc R U P A 2
C17 C 0.319(3) 0.7131(11) 0.3213(14) 0.078(6) Uani 0.5 1 d . U P A 2
H17A H 0.398183 0.696431 0.291806 0.117 Uiso 0.5 1 calc R U P A 2
H17B H 0.315886 0.764227 0.318739 0.117 Uiso 0.5 1 calc R U P A 2
H17C H 0.240457 0.693685 0.293977 0.117 Uiso 0.5 1 calc R U P A 2
C2 C 0.0278(13) 0.5910(10) 0.7078(11) 0.132(5) Uani 1 1 d . U . . .
H2 H -0.037723 0.574465 0.669720 0.158 Uiso 1 1 calc R U . . .
C18 C 0.178(3) 0.7124(17) 0.374(2) 0.128(10) Uani 0.5 1 d . U P A 1
H18A H 0.160075 0.688615 0.319919 0.192 Uiso 0.5 1 calc R U P A 1
H18B H 0.173430 0.763093 0.365213 0.192 Uiso 0.5 1 calc R U P A 1
H18C H 0.112352 0.698331 0.415987 0.192 Uiso 0.5 1 calc R U P A 1
C14 C 0.334(5) 0.7291(19) 0.484(2) 0.150(13) Uani 0.5 1 d . U P A 1
H14A H 0.285873 0.704004 0.529066 0.225 Uiso 0.5 1 calc R U P A 1
H14B H 0.295270 0.775764 0.477342 0.225 Uiso 0.5 1 calc R U P A 1
H14C H 0.426663 0.733486 0.500336 0.225 Uiso 0.5 1 calc R U P A 1
C16 C 0.413(3) 0.7282(16) 0.330(2) 0.108(9) Uani 0.5 1 d . U P A 1
H16A H 0.506957 0.719130 0.340619 0.163 Uiso 0.5 1 calc R U P A 1
H16B H 0.397586 0.778710 0.329560 0.163 Uiso 0.5 1 calc R U P A 1
H16C H 0.388007 0.708301 0.275178 0.163 Uiso 0.5 1 calc R U P A 1
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'
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
_geom_angle_publ_flag
Cu3 Cu4 Cu4 60.25(4) 2_665 2_665 ?
Cu3 Cu4 Cu4 57.12(4) . 2_665 ?
Cu3 Cu4 Cu3 68.61(4) 2_665 . ?
S5 Cu4 Cu4 75.49(7) 2_665 2_665 ?
S5 Cu4 Cu3 118.74(7) 2_665 2_665 ?
S5 Cu4 Cu3 51.76(5) 2_665 . ?
S4 Cu4 Cu4 111.11(5) . 2_665 ?
S4 Cu4 Cu3 81.85(5) . . ?
S4 Cu4 Cu3 53.72(5) . 2_665 ?
S4 Cu4 S5 121.00(8) . 2_665 ?
N3 Cu4 Cu4 84.18(19) . 2_665 ?
N3 Cu4 Cu3 97.46(18) . 2_665 ?
N3 Cu4 Cu3 141.06(19) . . ?
N3 Cu4 S5 118.93(19) . 2_665 ?
N3 Cu4 S4 120.07(19) . . ?
Cu2 Cu1 Cu2 66.85(5) . 2_665 ?
S3 Cu1 Cu2 81.27(6) . 2_665 ?
S3 Cu1 Cu2 56.79(6) . . ?
S3 Cu1 S2 117.98(8) . 2_665 ?
S2 Cu1 Cu2 115.12(7) 2_665 . ?
S2 Cu1 Cu2 50.00(5) 2_665 2_665 ?
N2 Cu1 Cu2 98.05(18) . . ?
N2 Cu1 Cu2 132.6(2) . 2_665 ?
N2 Cu1 S3 129.3(2) . . ?
N2 Cu1 S2 112.5(2) . 2_665 ?
Cu4 Cu3 Cu4 62.63(5) 2_665 . ?
Cu4 Cu3 Cu2 115.14(5) . 2_665 ?
Cu4 Cu3 Cu2 85.82(4) 2_665 2_665 ?
S5 Cu3 Cu4 51.39(6) 2_665 . ?
S5 Cu3 Cu4 78.64(5) 2_665 2_665 ?
S5 Cu3 Cu2 163.13(7) 2_665 2_665 ?
S5 Cu3 S4 122.38(7) 2_665 2_665 ?
S4 Cu3 Cu4 111.47(6) 2_665 . ?
S4 Cu3 Cu4 51.70(5) 2_665 2_665 ?
S4 Cu3 Cu2 48.48(5) 2_665 2_665 ?
S3 Cu3 Cu4 161.36(7) . 2_665 ?
S3 Cu3 Cu4 114.59(7) . . ?
S3 Cu3 Cu2 78.95(6) . 2_665 ?
S3 Cu3 S5 114.86(8) . 2_665 ?
S3 Cu3 S4 120.93(8) . 2_665 ?
Cu1 Cu2 Cu1 69.87(5) . 2_665 ?
Cu1 Cu2 Cu3 122.28(5) . 2_665 ?
Cu1 Cu2 Cu3 80.47(4) 2_665 2_665 ?
S4 Cu2 Cu1 121.24(6) . 2_665 ?
S4 Cu2 Cu1 157.71(7) . . ?
S4 Cu2 Cu3 49.24(5) . 2_665 ?
S4 Cu2 S3 107.90(7) . . ?
S4 Cu2 S2 120.84(8) . . ?
S3 Cu2 Cu1 115.96(7) . 2_665 ?
S3 Cu2 Cu1 51.83(6) . . ?
S3 Cu2 Cu3 107.77(6) . 2_665 ?
S2 Cu2 Cu1 49.96(7) . 2_665 ?
S2 Cu2 Cu1 81.34(6) . . ?
S2 Cu2 Cu3 115.12(7) . 2_665 ?
S2 Cu2 S3 128.81(8) . . ?
Cu4 S5 Cu3 76.85(6) 2_665 2_665 ?
C20 S5 Cu4 101.1(3) . 2_665 ?
C20 S5 Cu3 110.3(3) . 2_665 ?
Cu4 S4 Cu3 74.58(6) . 2_665 ?
Cu4 S4 Cu2 120.91(9) . . ?
Cu2 S4 Cu3 82.28(7) . 2_665 ?
C9 S4 Cu4 118.2(3) . . ?
C9 S4 Cu3 106.5(3) . 2_665 ?
C9 S4 Cu2 120.3(3) . . ?
Cu1 S3 Cu3 118.95(10) . . ?
Cu1 S3 Cu2 71.37(6) . . ?
Cu3 S3 Cu2 85.47(7) . . ?
C13 S3 Cu1 116.2(3) . . ?
C13 S3 Cu3 123.7(3) . . ?
C13 S3 Cu2 102.0(3) . . ?
Cu1 S2 Cu2 80.03(7) 2_665 . ?
C8 S2 Cu1 98.1(3) . 2_665 ?
C8 S2 Cu2 110.3(3) . . ?
C7 S1 C8 89.5(4) . . ?
C21 S6 C20 90.3(4) . . ?
C20 N3 Cu4 112.7(5) . . ?
C20 N3 C22 112.4(6) . . ?
C22 N3 Cu4 133.8(5) . . ?
C8 N2 Cu1 113.3(5) . . ?
C8 N2 C6 111.2(6) . . ?
C6 N2 Cu1 134.4(5) . . ?
C24 C23 C22 121.5(7) . . ?
C24 C23 C27 116.7(8) . . ?
C27 C23 C22 121.3(7) . . ?
S6 C20 S5 120.1(5) . . ?
N3 C20 S5 126.4(6) . . ?
N3 C20 S6 113.4(5) . . ?
C12 C9 S4 110.0(6) . . ?
C11 C9 S4 108.1(6) . . ?
C11 C9 C12 110.7(9) . . ?
C10 C9 S4 106.8(7) . . ?
C10 C9 C12 110.5(10) . . ?
C10 C9 C11 110.6(9) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(9) . . ?
C25 C24 H24 120.0 . . ?
N3 C22 C23 122.7(7) . . ?
C21 C22 N3 112.0(7) . . ?
C21 C22 C23 125.4(7) . . ?
S6 C21 H21 124.1 . . ?
C22 C21 S6 111.8(6) . . ?
C22 C21 H21 124.1 . . ?
C23 C27 H27 120.8 . . ?
C26 C27 C23 118.3(9) . . ?
C26 C27 H27 120.8 . . ?
C25 N4 C26 116.3(9) . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.2(11) . . ?
C3 C4 H4 118.9 . . ?
S1 C8 S2 119.1(5) . . ?
N2 C8 S2 127.2(6) . . ?
N2 C8 S1 113.7(5) . . ?
C24 C25 H25 118.1 . . ?
N4 C25 C24 123.8(9) . . ?
N4 C25 H25 118.1 . . ?
C4 C5 C6 120.4(9) . . ?
C4 C5 C1 115.4(9) . . ?
C1 C5 C6 123.9(8) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C6 C5 122.1(7) . . ?
C7 C6 N2 114.3(7) . . ?
C7 C6 C5 123.6(7) . . ?
C2 N1 C3 115.4(11) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C13 S3 106.7(9) . . ?
C15 C13 C19 106.4(12) . . ?
C19 C13 S3 104.0(10) . . ?
C17 C13 S3 108.1(10) . . ?
C17 C13 C15 115.8(16) . . ?
C17 C13 C19 115.0(15) . . ?
C18 C13 S3 107.6(14) . . ?
C18 C13 C16 99.3(18) . . ?
C14 C13 S3 119.1(18) . . ?
C14 C13 C18 103(2) . . ?
C14 C13 C16 112(2) . . ?
C16 C13 S3 113.8(11) . . ?
C27 C26 H26 117.8 . . ?
N4 C26 C27 124.5(11) . . ?
N4 C26 H26 117.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S1 C7 H7 124.4 . . ?
C6 C7 S1 111.3(6) . . ?
C6 C7 H7 124.4 . . ?
C4 C3 H3 118.5 . . ?
N1 C3 C4 122.9(11) . . ?
N1 C3 H3 118.5 . . ?
C5 C1 H1 120.5 . . ?
C5 C1 C2 119.0(11) . . ?
C2 C1 H1 120.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C2 C1 124.6(13) . . ?
N1 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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
Cu4 Cu4 2.890(2) 2_665 ?
Cu4 Cu3 2.8256(14) . ?
Cu4 Cu3 2.7330(14) 2_665 ?
Cu4 S5 2.268(2) 2_665 ?
Cu4 S4 2.225(2) . ?
Cu4 N3 2.044(5) . ?
Cu1 Cu2 2.9256(16) 2_665 ?
Cu1 Cu2 2.6399(15) . ?
Cu1 S3 2.190(2) . ?
Cu1 S2 2.274(3) 2_665 ?
Cu1 N2 2.011(6) . ?
Cu3 Cu2 2.9903(14) 2_665 ?
Cu3 S5 2.2790(19) 2_665 ?
Cu3 S4 2.286(2) 2_665 ?
Cu3 S3 2.2463(19) . ?
Cu2 S4 2.2594(19) . ?
Cu2 S3 2.331(2) . ?
Cu2 S2 2.2757(19) . ?
S5 C20 1.738(8) . ?
S4 C9 1.883(8) . ?
S3 C13 1.900(10) . ?
S2 C8 1.756(8) . ?
S1 C8 1.716(8) . ?
S1 C7 1.693(9) . ?
S6 C20 1.712(8) . ?
S6 C21 1.691(10) . ?
N3 C20 1.324(9) . ?
N3 C22 1.390(9) . ?
N2 C8 1.313(10) . ?
N2 C6 1.371(9) . ?
C23 C24 1.372(11) . ?
C23 C22 1.465(11) . ?
C23 C27 1.384(13) . ?
C9 C12 1.517(13) . ?
C9 C11 1.516(13) . ?
C9 C10 1.506(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(13) . ?
C22 C21 1.383(12) . ?
C21 H21 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.376(13) . ?
N4 C25 1.316(14) . ?
N4 C26 1.316(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.347(13) . ?
C4 C3 1.369(16) . ?
C25 H25 0.9500 . ?
C5 C6 1.483(11) . ?
C5 C1 1.352(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C6 C7 1.344(11) . ?
N1 C3 1.336(16) . ?
N1 C2 1.276(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C15 1.54(2) . ?
C13 C19 1.55(2) . ?
C13 C17 1.41(2) . ?
C13 C18 1.61(3) . ?
C13 C14 1.42(3) . ?
C13 C16 1.67(3) . ?
C26 H26 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.431(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 H2 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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
_geom_torsion_publ_flag
Cu4 S5 C20 S6 -139.5(5) 2_665 . . . ?
Cu4 S5 C20 N3 42.1(8) 2_665 . . . ?
Cu4 S4 C9 C12 -22.7(9) . . . . ?
Cu4 S4 C9 C11 -143.7(6) . . . . ?
Cu4 S4 C9 C10 97.2(7) . . . . ?
Cu4 N3 C20 S5 9.8(10) . . . . ?
Cu4 N3 C20 S6 -168.7(4) . . . . ?
Cu4 N3 C22 C23 -14.1(12) . . . . ?
Cu4 N3 C22 C21 167.0(7) . . . . ?
Cu1 S3 C13 C15 47.3(11) . . . . ?
Cu1 S3 C13 C19 -64.9(10) . . . . ?
Cu1 S3 C13 C17 172.5(13) . . . . ?
Cu1 S3 C13 C18 -117.8(14) . . . . ?
Cu1 S3 C13 C14 -2(2) . . . . ?
Cu1 S3 C13 C16 133.2(15) . . . . ?
Cu1 S2 C8 S1 111.5(5) 2_665 . . . ?
Cu1 S2 C8 N2 -66.7(8) 2_665 . . . ?
Cu1 N2 C8 S2 10.2(10) . . . . ?
Cu1 N2 C8 S1 -168.0(4) . . . . ?
Cu1 N2 C6 C5 -15.4(13) . . . . ?
Cu1 N2 C6 C7 165.3(8) . . . . ?
Cu3 S5 C20 S6 140.5(5) 2_665 . . . ?
Cu3 S5 C20 N3 -37.9(9) 2_665 . . . ?
Cu3 S4 C9 C12 58.3(8) 2_665 . . . ?
Cu3 S4 C9 C11 -62.6(7) 2_665 . . . ?
Cu3 S4 C9 C10 178.3(7) 2_665 . . . ?
Cu3 S3 C13 C15 -120.2(10) . . . . ?
Cu3 S3 C13 C19 127.6(9) . . . . ?
Cu3 S3 C13 C17 5.0(14) . . . . ?
Cu3 S3 C13 C18 74.7(15) . . . . ?
Cu3 S3 C13 C14 -169(2) . . . . ?
Cu3 S3 C13 C16 -34.3(16) . . . . ?
Cu2 S4 C9 C12 149.0(7) . . . . ?
Cu2 S4 C9 C11 28.0(7) . . . . ?
Cu2 S4 C9 C10 -91.1(7) . . . . ?
Cu2 S3 C13 C15 -27.6(10) . . . . ?
Cu2 S3 C13 C19 -139.8(9) . . . . ?
Cu2 S3 C13 C17 97.5(13) . . . . ?
Cu2 S3 C13 C18 167.2(14) . . . . ?
Cu2 S3 C13 C14 -77(2) . . . . ?
Cu2 S3 C13 C16 58.2(15) . . . . ?
Cu2 S2 C8 S1 -166.2(4) . . . . ?
Cu2 S2 C8 N2 15.6(9) . . . . ?
N3 C22 C21 S6 -0.9(12) . . . . ?
N2 C6 C7 S1 0.7(12) . . . . ?
C23 C24 C25 N4 -2.6(15) . . . . ?
C23 C22 C21 S6 -179.8(7) . . . . ?
C23 C27 C26 N4 -0.2(17) . . . . ?
C20 S6 C21 C22 1.4(9) . . . . ?
C20 N3 C22 C23 178.7(8) . . . . ?
C20 N3 C22 C21 -0.3(11) . . . . ?
C24 C23 C22 N3 164.7(8) . . . . ?
C24 C23 C22 C21 -16.5(14) . . . . ?
C24 C23 C27 C26 -5.0(14) . . . . ?
C22 N3 C20 S5 179.8(6) . . . . ?
C22 N3 C20 S6 1.3(9) . . . . ?
C22 C23 C24 C25 178.9(8) . . . . ?
C22 C23 C27 C26 -177.5(9) . . . . ?
C21 S6 C20 S5 179.8(7) . . . . ?
C21 S6 C20 N3 -1.6(8) . . . . ?
C27 C23 C24 C25 6.3(13) . . . . ?
C27 C23 C22 N3 -23.1(13) . . . . ?
C27 C23 C22 C21 155.7(11) . . . . ?
C4 C5 C6 N2 -164.7(10) . . . . ?
C4 C5 C6 C7 14.5(16) . . . . ?
C4 C5 C1 C2 -7(2) . . . . ?
C8 S1 C7 C6 0.3(9) . . . . ?
C8 N2 C6 C5 177.6(9) . . . . ?
C8 N2 C6 C7 -1.7(12) . . . . ?
C25 N4 C26 C27 4.0(17) . . . . ?
C5 C4 C3 N1 -1(2) . . . . ?
C5 C6 C7 S1 -178.6(8) . . . . ?
C5 C1 C2 N1 3(3) . . . . ?
C6 N2 C8 S2 -179.8(7) . . . . ?
C6 N2 C8 S1 1.9(10) . . . . ?
C6 C5 C1 C2 178.3(14) . . . . ?
C26 N4 C25 C24 -2.6(16) . . . . ?
C7 S1 C8 S2 -179.7(7) . . . . ?
C7 S1 C8 N2 -1.3(8) . . . . ?
C3 C4 C5 C6 -178.6(11) . . . . ?
C3 C4 C5 C1 6.8(19) . . . . ?
C3 N1 C2 C1 3(3) . . . . ?
C1 C5 C6 N2 9.4(17) . . . . ?
C1 C5 C6 C7 -171.4(13) . . . . ?
C2 N1 C3 C4 -4(2) . . . . ?
