# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_190108c
_database_code_depnum_ccdc_archive 'CCDC 2024526'
loop_
_audit_author_name
_audit_author_address
'Jia-Ming Li'
;Beibu Gulf University
China
;
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H30 Cu12 O21 S12'
_chemical_formula_sum            'C12 H30 Cu12 O21 S12'
_chemical_formula_weight         1657.56
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8921(4)
_cell_length_b                   17.7132(6)
_cell_length_c                   18.9516(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.951(3)
_cell_angle_gamma                90
_cell_volume                     3962.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      32.6230
_cell_measurement_theta_min      2.4830
_shelx_estimated_absorpt_T_max   0.420
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    7.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16906
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  12.00   1.00   10.00    --   30.00  54.00 -60.00   26
  2  ω     51.00  92.00   1.00   10.00    --   30.00  54.00 -60.00   41
  3  ω     16.00  42.00   1.00   10.00    --   30.00  54.00-150.00   26
  4  ω    -63.00 119.00   1.00   10.00    --   30.00  54.00 120.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5847
_reflns_number_total             7036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         7036
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.065
_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)+(0.0369P)²+4.3695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 S3-O4 = S3-O5 = S3-O6
 1.45 with sigma of 0.02
 S3A-O4A = S3A-O5A = S3A-O6A
 1.45 with sigma of 0.02
 C3-C4 = C3A-C4A
 1.53 with sigma of 0.02
 C3-S3 = C3-S3A
 1.78 with sigma of 0.02
 C4-S4 = C4A-S4
 1.83 with sigma of 0.02
 O7-Cu4 \\sim O7-Cu4A
 with sigma of 0.02
 S5-Cu4 \\sim S5-Cu4A
 with sigma of 0.02
 S4-Cu4 \\sim S4-Cu4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C4A) = Uanis(C3) = Uanis(C3A)
Uanis(Cu4) = Uanis(Cu4A)
4. Others
 Sof(S3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=1-FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(S3)=Sof(O4)=Sof(O5)=
 Sof(O6)=FVAR(1)
 Sof(Cu4A)=1-FVAR(2)
 Sof(Cu4)=FVAR(2)
5.a Rotating group:
 O7(H7A,H7B), O15(H15A,H15B), O14(H14A,H14B)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7C,H7D), C12(H12A,H12B), C5(H5A,H5B), C8(H8A,H8B), C11(H11A,
 H11B), C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C3(H3A,H3B), C9(H9A,H9B),
 C4(H4A,H4B), C3A(H3AA,H3AB), C4A(H4AA,H4AB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu12 Cu 0.64724(4) 0.13291(3) 1.13763(3) 0.02210(13) Uani 1 1 d . . . . .
Cu3 Cu 0.12948(4) 0.03582(3) 0.63088(3) 0.02183(12) Uani 1 1 d . . . . .
Cu2 Cu -0.12062(4) 0.12902(3) 0.37805(3) 0.02396(13) Uani 1 1 d . . . . .
Cu7 Cu 0.23724(4) 0.78837(3) 0.74535(2) 0.02361(13) Uani 1 1 d . . . . .
Cu6 Cu 0.02483(4) 0.86143(3) 0.75923(3) 0.02370(13) Uani 1 1 d . . . . .
Cu1 Cu 0.55320(4) 0.14185(3) 0.27040(3) 0.02383(13) Uani 1 1 d . . . . .
Cu5 Cu -0.06196(5) 0.52144(3) 0.72931(3) 0.02616(13) Uani 1 1 d . . . . .
Cu11 Cu 0.39803(4) 0.03073(3) 0.87677(3) 0.02671(13) Uani 1 1 d . . . . .
Cu8 Cu 0.53016(5) 0.51349(3) 0.77574(3) 0.02798(14) Uani 1 1 d . . . . .
Cu9 Cu 0.73617(5) 0.59463(3) 0.74797(3) 0.02795(14) Uani 1 1 d . . . . .
Cu10 Cu 0.67024(5) 0.44639(3) 0.89794(3) 0.03080(14) Uani 1 1 d . . . . .
Cu4 Cu -0.15350(17) 0.44779(5) 0.60893(10) 0.0422(4) Uani 0.821(5) 1 d D . P A
1
S11 S 0.48475(8) -0.05951(5) 0.82293(5) 0.0136(2) Uani 1 1 d . . . . .
S4 S -0.16847(8) 0.33453(5) 0.65592(5) 0.0145(2) Uani 1 1 d D . . . .
S2 S -0.01269(8) 0.04804(5) 0.32760(5) 0.0130(2) Uani 1 1 d . . . . .
S9 S 0.69776(8) 0.33213(5) 0.85509(5) 0.0151(2) Uani 1 1 d . . . . .
S6 S 0.01125(8) 0.69141(5) 0.69253(5) 0.0177(2) Uani 1 1 d . . . . .
S7 S 0.45739(8) 0.68669(5) 0.80168(5) 0.0180(2) Uani 1 1 d . . . . .
S12 S 0.85628(8) -0.06427(6) 0.86218(5) 0.0216(2) Uani 1 1 d . . . . .
S5 S -0.21141(8) 0.55692(5) 0.64571(5) 0.0170(2) Uani 1 1 d D . . . .
S10 S 0.56393(9) 0.14184(6) 0.97093(5) 0.0228(2) Uani 1 1 d . . . . .
S1 S 0.35656(8) 0.08476(6) 0.36576(5) 0.0192(2) Uani 1 1 d . . . . .
S8 S 0.68320(8) 0.55870(5) 0.85062(5) 0.0164(2) Uani 1 1 d . . . . .
O18 O 0.5728(3) 0.17920(16) 1.03967(14) 0.0257(7) Uani 1 1 d . . . . .
O20 O 0.8690(2) -0.12982(16) 0.81743(15) 0.0252(7) Uani 1 1 d . . . . .
O2 O 0.3796(2) 0.01200(16) 0.33278(16) 0.0285(7) Uani 1 1 d . . . . .
O12 O 0.5214(2) 0.75433(15) 0.78520(16) 0.0268(7) Uani 1 1 d . . . . .
O10 O -0.0528(2) 0.76026(15) 0.70667(16) 0.0264(7) Uani 1 1 d . . . . .
O11 O 0.3391(3) 0.70373(18) 0.80738(18) 0.0384(8) Uani 1 1 d . . . . .
O3 O 0.3885(3) 0.0832(2) 0.44233(16) 0.0431(9) Uani 1 1 d . . . . .
O16 O 0.4519(3) 0.10834(18) 0.95151(17) 0.0378(8) Uani 1 1 d . . . . .
O9 O 0.1297(2) 0.70716(18) 0.68492(17) 0.0342(8) Uani 1 1 d . . . . .
O13 O 0.4704(3) 0.62576(16) 0.75188(15) 0.0341(8) Uani 1 1 d . . . . .
O1 O 0.4053(3) 0.14830(16) 0.33047(17) 0.0318(7) Uani 1 1 d . . . . .
O21 O 0.8694(3) -0.0823(2) 0.93770(15) 0.0410(9) Uani 1 1 d . . . . .
O19 O 0.9312(3) -0.00199(19) 0.84641(18) 0.0406(9) Uani 1 1 d . . . . .
O8 O -0.0015(3) 0.63371(16) 0.74537(15) 0.0344(8) Uani 1 1 d . . . . .
O7 O -0.1151(4) 0.4395(2) 0.50749(18) 0.0606(12) Uani 1 1 d D . . . .
H7A H -0.088602 0.484129 0.488003 0.091 Uiso 1 1 d R U . A .
H7B H -0.175668 0.424881 0.473604 0.091 Uiso 1 1 d R U . . .
O17 O 0.6528(3) 0.0892(2) 0.9652(2) 0.0563(11) Uani 1 1 d . . . . .
O15 O 0.6434(5) 0.4397(2) 1.0005(2) 0.0843(17) Uani 1 1 d . . . . .
H15A H 0.571719 0.425352 1.005139 0.127 Uiso 1 1 d R U . . .
H15B H 0.655855 0.483828 1.024952 0.127 Uiso 1 1 d R U . . .
C6 C -0.0466(3) 0.6586(2) 0.6071(2) 0.0196(9) Uani 1 1 d . . . . .
H6A H -0.032211 0.696407 0.572255 0.023 Uiso 1 1 calc R U . . .
H6B H -0.006349 0.613182 0.596473 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5145(3) 0.6571(2) 0.8884(2) 0.0202(9) Uani 1 1 d . . . . .
H7C H 0.497733 0.695526 0.922102 0.024 Uiso 1 1 calc R U . . .
H7D H 0.476016 0.611245 0.899873 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7158(3) -0.0300(2) 0.8406(2) 0.0193(9) Uani 1 1 d . . . . .
H12A H 0.708349 0.018126 0.864031 0.023 Uiso 1 1 calc R U . . .
H12B H 0.701260 -0.021717 0.789691 0.023 Uiso 1 1 calc R U . . .
C5 C -0.1733(3) 0.6412(2) 0.5978(2) 0.0191(9) Uani 1 1 d . . . . .
H5A H -0.198521 0.634571 0.547568 0.023 Uiso 1 1 calc R U . . .
H5B H -0.213444 0.684273 0.614136 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6418(3) 0.6424(2) 0.8987(2) 0.0189(9) Uani 1 1 d . . . . .
H8A H 0.666560 0.635911 0.948977 0.023 Uiso 1 1 calc R U . . .
H8B H 0.680474 0.686206 0.882577 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6288(3) -0.0847(2) 0.8630(2) 0.0204(9) Uani 1 1 d . . . . .
H11A H 0.631848 -0.084276 0.914419 0.024 Uiso 1 1 calc R U . . .
H11B H 0.646651 -0.135433 0.848546 0.024 Uiso 1 1 calc R U . . .
C1 C 0.2081(3) 0.1010(2) 0.3505(2) 0.0231(9) Uani 1 1 d . . . . .
H1A H 0.189884 0.143396 0.379408 0.028 Uiso 1 1 calc R U . . .
H1B H 0.188370 0.115097 0.301068 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1355(4) 0.0341(2) 0.3666(3) 0.0294(10) Uani 1 1 d . . . . .
H2A H 0.138609 0.028083 0.417697 0.035 Uiso 1 1 calc R U . . .
H2B H 0.165139 -0.011523 0.347454 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5700(4) 0.2164(3) 0.9075(2) 0.0388(12) Uani 1 1 d . . . . .
H10A H 0.561106 0.195358 0.859928 0.047 Uiso 1 1 calc R U . . .
H10B H 0.508016 0.251273 0.910960 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0338(8) 0.2276(5) 0.5972(6) 0.0236(16) Uani 0.633(6) 1 d D . P A 1
H3A H -0.014795 0.209398 0.645494 0.028 Uiso 0.633(6) 1 calc R U P A 1
H3B H 0.021050 0.265916 0.588412 0.028 Uiso 0.633(6) 1 calc R U P A 1
C9 C 0.6778(4) 0.2574(3) 0.9197(2) 0.0336(11) Uani 1 1 d . . . . .
H9A H 0.739089 0.221301 0.919457 0.040 Uiso 1 1 calc R U . . .
H9B H 0.684083 0.279857 0.966663 0.040 Uiso 1 1 calc R U . . .
C4 C -0.1502(8) 0.2614(6) 0.5893(4) 0.0236(16) Uani 0.633(6) 1 d D . P A 1
H4A H -0.205144 0.221594 0.593074 0.028 Uiso 0.633(6) 1 calc R U P A 1
H4B H -0.165759 0.283346 0.542195 0.028 Uiso 0.633(6) 1 calc R U P A 1
O14 O 0.7357(3) 0.7119(2) 0.7481(2) 0.0504(11) Uani 1 1 d . . . . .
H14A H 0.803780 0.729314 0.746507 0.076 Uiso 1 1 d R U . . .
H14B H 0.711047 0.729294 0.786445 0.076 Uiso 1 1 d R U . . .
S3 S -0.0268(3) 0.15175(16) 0.53681(14) 0.0163(6) Uani 0.633(6) 1 d D . P A 1
O4 O -0.0339(7) 0.1858(7) 0.4659(5) 0.026(2) Uani 0.633(6) 1 d D . P A 1
O5 O 0.0838(5) 0.1156(3) 0.5560(3) 0.0269(13) Uani 0.633(6) 1 d D . P A 1
O6 O -0.1215(4) 0.1027(3) 0.5447(3) 0.0334(14) Uani 0.633(6) 1 d D . P A 1
S3A S 0.0131(5) 0.1727(3) 0.5302(3) 0.0213(11) Uani 0.367(6) 1 d D . P A 2
O4A O -0.0779(12) 0.1761(13) 0.4710(9) 0.035(5) Uani 0.367(6) 1 d D . P A 2
O5A O 0.0098(10) 0.1027(5) 0.5699(5) 0.037(3) Uani 0.367(6) 1 d D . P A 2
O6A O 0.1232(7) 0.1864(5) 0.5075(5) 0.036(3) Uani 0.367(6) 1 d D . P A 2
C3A C -0.0148(14) 0.2469(10) 0.5901(12) 0.0236(16) Uani 0.367(6) 1 d D . P A 2
H3AA H 0.035979 0.241395 0.633910 0.028 Uiso 0.367(6) 1 calc R U P A 2
H3AB H 0.001419 0.295070 0.569193 0.028 Uiso 0.367(6) 1 calc R U P A 2
C4A C -0.1362(13) 0.2475(10) 0.6076(8) 0.0236(16) Uani 0.367(6) 1 d D . P A 2
H4AA H -0.148552 0.203740 0.636471 0.028 Uiso 0.367(6) 1 calc R U P A 2
H4AB H -0.187543 0.243875 0.563826 0.028 Uiso 0.367(6) 1 calc R U P A 2
Cu4A Cu -0.1947(7) 0.4422(3) 0.5832(4) 0.0422(4) Uani 0.179(5) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu12 Cu7 2.8306(7) 3_667 ?
Cu12 Cu1 2.8789(7) 1_556 ?
Cu12 Cu11 2.9548(7) 3_657 ?
Cu12 Cu4 2.8751(16) 4_666 ?
Cu12 S11 2.2354(11) 3_657 ?
Cu12 S4 2.2521(10) 4_666 ?
Cu12 O18 2.122(3) . ?
Cu12 Cu4A 2.615(6) 4_666 ?
Cu3 Cu2 2.9259(7) 3_556 ?
Cu3 Cu5 2.8714(8) 2_546 ?
Cu3 Cu9 2.8322(7) 2_646 ?
Cu3 Cu10 2.9657(8) 2_646 ?
Cu3 S2 2.2404(10) 3_556 ?
Cu3 S8 2.2497(11) 2_646 ?
Cu3 O5 2.029(5) . ?
Cu3 O5A 2.089(9) . ?
Cu2 Cu7 2.9579(7) 3_566 ?
Cu2 Cu6 2.9686(8) 3_566 ?
Cu2 Cu10 2.8877(8) 4_465 ?
Cu2 S2 2.2173(10) . ?
Cu2 S9 2.2584(11) 4_465 ?
Cu2 O4 2.106(10) . ?
Cu2 O4A 1.960(18) . ?
Cu7 Cu6 2.8784(7) . ?
Cu7 Cu1 2.8298(7) 3_666 ?
Cu7 S4 2.2823(11) 2_556 ?
Cu7 S9 2.2755(11) 2_656 ?
Cu7 O11 2.180(3) . ?
Cu7 O9 2.159(3) . ?
Cu6 Cu5 2.8726(7) 2_556 ?
Cu6 S4 2.2507(10) 2_556 ?
Cu6 S2 2.2896(10) 3_566 ?
Cu6 O20 2.274(3) 1_465 ?
Cu6 O10 2.198(3) . ?
Cu1 Cu8 2.7682(7) 4_565 ?
Cu1 S11 2.2947(10) 3_656 ?
Cu1 S9 2.2531(10) 4_565 ?
Cu1 O12 2.248(3) 3_666 ?
Cu1 O1 2.210(3) . ?
Cu5 Cu9 2.7883(8) 1_455 ?
Cu5 Cu4 2.737(2) . ?
Cu5 S2 2.2502(10) 4_566 ?
Cu5 S5 2.3200(11) . ?
Cu5 O19 2.278(3) 2_656 ?
Cu5 O8 2.124(3) . ?
Cu11 Cu9 2.9160(8) 2_646 ?
Cu11 S11 2.2169(10) . ?
Cu11 S5 2.2567(11) 2_546 ?
Cu11 O16 2.022(3) . ?
Cu11 Cu4A 3.054(6) 2_546 ?
Cu8 Cu9 2.9422(8) . ?
Cu8 Cu10 2.9354(8) . ?
Cu8 S11 2.2627(10) 2_656 ?
Cu8 S8 2.3112(11) . ?
Cu8 O2 2.246(3) 4_566 ?
Cu8 O13 2.141(3) . ?
Cu9 S5 2.2098(11) 1_655 ?
Cu9 S8 2.2096(11) . ?
Cu9 O14 2.077(4) . ?
Cu10 S9 2.2198(11) . ?
Cu10 S8 2.1952(11) . ?
Cu10 O15 2.011(4) . ?
Cu4 S4 2.2108(13) . ?
Cu4 S5 2.1939(13) . ?
Cu4 O7 2.034(4) . ?
S11 C11 1.843(4) . ?
S4 C4 1.840(7) . ?
S4 C4A 1.858(13) . ?
S4 Cu4A 2.351(5) . ?
S2 C2 1.844(4) . ?
S9 C9 1.837(4) . ?
S6 O10 1.479(3) . ?
S6 O9 1.460(3) . ?
S6 O8 1.452(3) . ?
S6 C6 1.778(4) . ?
S7 O12 1.473(3) . ?
S7 O11 1.455(3) . ?
S7 O13 1.454(3) . ?
S7 C7 1.780(4) . ?
S12 O20 1.457(3) . ?
S12 O21 1.456(3) . ?
S12 O19 1.471(3) . ?
S12 C12 1.778(4) . ?
S5 C5 1.833(4) . ?
S5 Cu4A 2.373(6) . ?
S10 O18 1.454(3) . ?
S10 O16 1.464(3) . ?
S10 O17 1.423(4) . ?
S10 C10 1.793(5) . ?
S1 O2 1.472(3) . ?
S1 O3 1.455(3) . ?
S1 O1 1.464(3) . ?
S1 C1 1.777(4) . ?
S8 C8 1.838(4) . ?
O7 H7A 0.9428 . ?
O7 H7B 0.9413 . ?
O7 Cu4A 1.812(6) . ?
O15 H15A 0.9042 . ?
O15 H15B 0.9120 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.527(6) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C7 C8 1.525(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.517(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.518(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.467(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.500(11) . ?
C3 S3 1.773(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O14 H14A 0.8710 . ?
O14 H14B 0.8716 . ?
S3 O4 1.466(9) . ?
S3 O5 1.468(6) . ?
S3 O6 1.444(6) . ?
S3A O4A 1.462(14) . ?
S3A O5A 1.453(10) . ?
S3A O6A 1.448(9) . ?
S3A C3A 1.795(15) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.520(16) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?

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
Cu7 Cu12 Cu1 59.415(17) 3_667 1_556 ?
Cu7 Cu12 Cu11 128.41(2) 3_667 3_657 ?
Cu7 Cu12 Cu4 93.45(4) 3_667 4_666 ?
Cu1 Cu12 Cu11 92.81(2) 1_556 3_657 ?
Cu4 Cu12 Cu1 127.51(4) 4_666 1_556 ?
Cu4 Cu12 Cu11 68.89(3) 4_666 3_657 ?
S11 Cu12 Cu7 108.57(3) 3_657 3_667 ?
S11 Cu12 Cu1 51.46(3) 3_657 1_556 ?
S11 Cu12 Cu11 48.15(3) 3_657 3_657 ?
S11 Cu12 Cu4 113.72(4) 3_657 4_666 ?
S11 Cu12 S4 143.81(4) 3_657 4_666 ?
S11 Cu12 Cu4A 113.80(11) 3_657 4_666 ?
S4 Cu12 Cu7 51.85(3) 4_666 3_667 ?
S4 Cu12 Cu1 108.98(3) 4_666 1_556 ?
S4 Cu12 Cu11 115.37(3) 4_666 3_657 ?
S4 Cu12 Cu4 49.27(4) 4_666 4_666 ?
S4 Cu12 Cu4A 57.20(16) 4_666 4_666 ?
O18 Cu12 Cu7 127.33(8) . 3_667 ?
O18 Cu12 Cu1 125.34(9) . 1_556 ?
O18 Cu12 Cu11 104.25(8) . 3_657 ?
O18 Cu12 Cu4 107.01(10) . 4_666 ?
O18 Cu12 S11 106.38(9) . 3_657 ?
O18 Cu12 S4 109.30(9) . 4_666 ?
O18 Cu12 Cu4A 95.4(2) . 4_666 ?
Cu2 Cu3 Cu10 58.695(17) 3_556 2_646 ?
Cu5 Cu3 Cu2 87.29(2) 2_546 3_556 ?
Cu5 Cu3 Cu10 116.30(2) 2_546 2_646 ?
Cu9 Cu3 Cu2 115.26(2) 2_646 3_556 ?
Cu9 Cu3 Cu5 58.528(18) 2_646 2_546 ?
Cu9 Cu3 Cu10 87.64(2) 2_646 2_646 ?
S2 Cu3 Cu2 48.64(3) 3_556 3_556 ?
S2 Cu3 Cu5 50.40(3) 3_556 2_546 ?
S2 Cu3 Cu9 105.78(3) 3_556 2_646 ?
S2 Cu3 Cu10 104.85(3) 3_556 2_646 ?
S2 Cu3 S8 135.15(4) 3_556 2_646 ?
S8 Cu3 Cu2 102.52(3) 2_646 3_556 ?
S8 Cu3 Cu5 104.73(3) 2_646 2_546 ?
S8 Cu3 Cu9 49.95(3) 2_646 2_646 ?
S8 Cu3 Cu10 47.37(3) 2_646 2_646 ?
O5 Cu3 Cu2 130.51(15) . 3_556 ?
O5 Cu3 Cu5 128.76(15) . 2_546 ?
O5 Cu3 Cu9 112.82(15) . 2_646 ?
O5 Cu3 Cu10 113.32(15) . 2_646 ?
O5 Cu3 S2 125.62(17) . 3_556 ?
O5 Cu3 S8 99.19(17) . 2_646 ?
Cu3 Cu2 Cu7 115.96(2) 3_556 3_566 ?
Cu3 Cu2 Cu6 91.21(2) 3_556 3_566 ?
Cu7 Cu2 Cu6 58.117(17) 3_566 3_566 ?
Cu10 Cu2 Cu3 61.342(18) 4_465 3_556 ?
Cu10 Cu2 Cu7 90.18(2) 4_465 3_566 ?
Cu10 Cu2 Cu6 124.66(2) 4_465 3_566 ?
S2 Cu2 Cu3 49.32(3) . 3_556 ?
S2 Cu2 Cu7 102.69(3) . 3_566 ?
S2 Cu2 Cu6 49.86(3) . 3_566 ?
S2 Cu2 Cu10 108.04(3) . 4_465 ?
S2 Cu2 S9 134.75(4) . 4_465 ?
S9 Cu2 Cu3 105.43(3) 4_465 3_556 ?
S9 Cu2 Cu7 49.53(3) 4_465 3_566 ?
S9 Cu2 Cu6 105.85(3) 4_465 3_566 ?
S9 Cu2 Cu10 49.26(3) 4_465 4_465 ?
O4 Cu2 Cu3 122.2(3) . 3_556 ?
O4 Cu2 Cu7 121.8(3) . 3_566 ?
O4 Cu2 Cu6 117.6(2) . 3_566 ?
O4 Cu2 Cu10 117.7(2) . 4_465 ?
O4 Cu2 S2 113.4(3) . . ?
O4 Cu2 S9 111.9(3) . 4_465 ?
O4A Cu2 S2 124.2(5) . . ?
Cu12 Cu7 Cu2 120.83(2) 3_667 3_566 ?
Cu12 Cu7 Cu6 93.15(2) 3_667 . ?
Cu6 Cu7 Cu2 61.127(17) . 3_566 ?
Cu1 Cu7 Cu12 61.143(18) 3_666 3_667 ?
Cu1 Cu7 Cu2 92.01(2) 3_666 3_566 ?
Cu1 Cu7 Cu6 127.38(2) 3_666 . ?
S4 Cu7 Cu12 50.90(3) 2_556 3_667 ?
S4 Cu7 Cu2 106.90(3) 2_556 3_566 ?
S4 Cu7 Cu6 50.10(3) 2_556 . ?
S4 Cu7 Cu1 109.73(3) 2_556 3_666 ?
S9 Cu7 Cu12 107.81(3) 2_656 3_667 ?
S9 Cu7 Cu2 49.03(3) 2_656 3_566 ?
S9 Cu7 Cu6 108.30(3) 2_656 . ?
S9 Cu7 Cu1 50.97(3) 2_656 3_666 ?
S9 Cu7 S4 139.06(4) 2_656 2_556 ?
O11 Cu7 Cu12 74.39(10) . 3_667 ?
O11 Cu7 Cu2 160.62(10) . 3_566 ?
O11 Cu7 Cu6 134.15(9) . . ?
O11 Cu7 Cu1 85.30(9) . 3_666 ?
O11 Cu7 S4 92.02(10) . 2_556 ?
O11 Cu7 S9 117.54(9) . 2_656 ?
O9 Cu7 Cu12 160.72(9) . 3_667 ?
O9 Cu7 Cu2 73.70(9) . 3_566 ?
O9 Cu7 Cu6 83.00(8) . . ?
O9 Cu7 Cu1 135.04(9) . 3_666 ?
O9 Cu7 S4 115.19(9) . 2_556 ?
O9 Cu7 S9 91.29(9) . 2_656 ?
O9 Cu7 O11 94.74(14) . . ?
Cu7 Cu6 Cu2 60.758(18) . 3_566 ?
Cu5 Cu6 Cu2 86.46(2) 2_556 3_566 ?
Cu5 Cu6 Cu7 108.78(2) 2_556 . ?
S4 Cu6 Cu2 107.44(3) 2_556 3_566 ?
S4 Cu6 Cu7 51.07(3) 2_556 . ?
S4 Cu6 Cu5 93.35(3) 2_556 2_556 ?
S4 Cu6 S2 129.65(4) 2_556 3_566 ?
S4 Cu6 O20 105.10(8) 2_556 1_465 ?
S2 Cu6 Cu2 47.76(3) 3_566 3_566 ?
S2 Cu6 Cu7 103.24(3) 3_566 . ?
S2 Cu6 Cu5 50.14(3) 3_566 2_556 ?
O20 Cu6 Cu2 147.46(7) 1_465 3_566 ?
O20 Cu6 Cu7 148.29(8) 1_465 . ?
O20 Cu6 Cu5 91.31(7) 1_465 2_556 ?
O20 Cu6 S2 108.46(8) 1_465 3_566 ?
O10 Cu6 Cu2 80.44(8) . 3_566 ?
O10 Cu6 Cu7 85.24(8) . . ?
O10 Cu6 Cu5 152.97(8) . 2_556 ?
O10 Cu6 S4 113.07(8) . 2_556 ?
O10 Cu6 S2 105.00(8) . 3_566 ?
O10 Cu6 O20 87.32(11) . 1_465 ?
Cu7 Cu1 Cu12 59.443(17) 3_666 1_554 ?
Cu8 Cu1 Cu12 91.60(2) 4_565 1_554 ?
Cu8 Cu1 Cu7 122.03(2) 4_565 3_666 ?
S11 Cu1 Cu12 49.64(3) 3_656 1_554 ?
S11 Cu1 Cu7 106.85(3) 3_656 3_666 ?
S11 Cu1 Cu8 52.07(3) 3_656 4_565 ?
S9 Cu1 Cu12 106.87(3) 4_565 1_554 ?
S9 Cu1 Cu7 51.68(3) 4_565 3_666 ?
S9 Cu1 Cu8 104.34(3) 4_565 4_565 ?
S9 Cu1 S11 137.82(4) 4_565 3_656 ?
O12 Cu1 Cu12 78.95(8) 3_666 1_554 ?
O12 Cu1 Cu7 84.02(8) 3_666 3_666 ?
O12 Cu1 Cu8 142.67(8) 3_666 4_565 ?
O12 Cu1 S11 97.41(8) 3_666 3_656 ?
O12 Cu1 S9 112.98(8) 3_666 4_565 ?
O1 Cu1 Cu12 150.51(9) . 1_554 ?
O1 Cu1 Cu7 142.88(8) . 3_666 ?
O1 Cu1 Cu8 86.79(8) . 4_565 ?
O1 Cu1 S11 109.59(8) . 3_656 ?
O1 Cu1 S9 102.04(9) . 4_565 ?
O1 Cu1 O12 84.59(11) . 3_666 ?
Cu3 Cu5 Cu6 94.32(2) 2_556 2_546 ?
Cu9 Cu5 Cu3 60.033(18) 1_455 2_556 ?
Cu9 Cu5 Cu6 125.17(2) 1_455 2_546 ?
Cu4 Cu5 Cu3 133.16(3) . 2_556 ?
Cu4 Cu5 Cu6 68.58(3) . 2_546 ?
Cu4 Cu5 Cu9 93.76(4) . 1_455 ?
S2 Cu5 Cu3 50.10(3) 4_566 2_556 ?
S2 Cu5 Cu6 51.36(3) 4_566 2_546 ?
S2 Cu5 Cu9 106.93(3) 4_566 1_455 ?
S2 Cu5 Cu4 117.82(4) 4_566 . ?
S2 Cu5 S5 144.55(4) 4_566 . ?
S2 Cu5 O19 107.01(8) 4_566 2_656 ?
S5 Cu5 Cu3 109.23(3) . 2_556 ?
S5 Cu5 Cu6 114.64(3) . 2_546 ?
S5 Cu5 Cu9 50.24(3) . 1_455 ?
S5 Cu5 Cu4 50.60(4) . . ?
O19 Cu5 Cu3 152.36(9) 2_656 2_556 ?
O19 Cu5 Cu6 75.97(8) 2_656 2_546 ?
O19 Cu5 Cu9 145.94(8) 2_656 1_455 ?
O19 Cu5 Cu4 67.73(10) 2_656 . ?
O19 Cu5 S5 98.28(9) 2_656 . ?
O8 Cu5 Cu3 84.97(9) . 2_556 ?
O8 Cu5 Cu6 150.09(10) . 2_546 ?
O8 Cu5 Cu9 80.10(10) . 1_455 ?
O8 Cu5 Cu4 131.25(8) . . ?
O8 Cu5 S2 110.11(8) . 4_566 ?
O8 Cu5 S5 93.56(9) . . ?
O8 Cu5 O19 90.92(13) . 2_656 ?
Cu12 Cu11 Cu4A 51.56(10) 3_657 2_546 ?
Cu9 Cu11 Cu12 103.31(2) 2_646 3_657 ?
Cu9 Cu11 Cu4A 91.65(17) 2_646 2_546 ?
S11 Cu11 Cu12 48.69(3) . 3_657 ?
S11 Cu11 Cu9 98.40(3) . 2_646 ?
S11 Cu11 S5 124.27(4) . 2_546 ?
S11 Cu11 Cu4A 99.82(10) . 2_546 ?
S5 Cu11 Cu12 91.16(3) 2_546 3_657 ?
S5 Cu11 Cu9 48.55(3) 2_546 2_646 ?
S5 Cu11 Cu4A 50.39(15) 2_546 2_546 ?
O16 Cu11 Cu12 140.40(10) . 3_657 ?
O16 Cu11 Cu9 113.58(10) . 2_646 ?
O16 Cu11 S11 133.41(10) . . ?
O16 Cu11 S5 102.32(10) . 2_546 ?
O16 Cu11 Cu4A 111.61(15) . 2_546 ?
Cu1 Cu8 Cu9 113.00(2) 4_566 . ?
Cu1 Cu8 Cu10 64.990(19) 4_566 . ?
Cu10 Cu8 Cu9 86.19(2) . . ?
S11 Cu8 Cu1 53.13(3) 2_656 4_566 ?
S11 Cu8 Cu9 96.60(3) 2_656 . ?
S11 Cu8 Cu10 113.63(3) 2_656 . ?
S11 Cu8 S8 133.04(4) 2_656 . ?
S8 Cu8 Cu1 107.03(3) . 4_566 ?
S8 Cu8 Cu9 47.91(3) . . ?
S8 Cu8 Cu10 47.66(3) . . ?
O2 Cu8 Cu1 84.60(8) 4_566 4_566 ?
O2 Cu8 Cu9 156.01(8) 4_566 . ?
O2 Cu8 Cu10 87.03(8) 4_566 . ?
O2 Cu8 S11 107.19(8) 4_566 2_656 ?
O2 Cu8 S8 112.85(9) 4_566 . ?
O13 Cu8 Cu1 161.28(8) . 4_566 ?
O13 Cu8 Cu9 76.74(10) . . ?
O13 Cu8 Cu10 133.20(8) . . ?
O13 Cu8 S11 111.43(8) . 2_656 ?
O13 Cu8 S8 91.39(9) . . ?
O13 Cu8 O2 91.44(12) . 4_566 ?
Cu3 Cu9 Cu11 135.57(3) 2_656 2_656 ?
Cu3 Cu9 Cu8 94.33(2) 2_656 . ?
Cu5 Cu9 Cu3 61.438(18) 1_655 2_656 ?
Cu5 Cu9 Cu11 96.42(2) 1_655 2_656 ?
Cu5 Cu9 Cu8 122.95(3) 1_655 . ?
Cu11 Cu9 Cu8 64.504(19) 2_656 . ?
S5 Cu9 Cu3 114.11(3) 1_655 2_656 ?
S5 Cu9 Cu5 53.82(3) 1_655 1_655 ?
S5 Cu9 Cu11 49.95(3) 1_655 2_656 ?
S5 Cu9 Cu8 109.79(3) 1_655 . ?
S8 Cu9 Cu3 51.20(3) . 2_656 ?
S8 Cu9 Cu5 108.62(3) . 1_655 ?
S8 Cu9 Cu11 114.55(3) . 2_656 ?
S8 Cu9 Cu8 50.92(3) . . ?
S8 Cu9 S5 145.67(5) . 1_655 ?
O14 Cu9 Cu3 111.60(11) . 2_656 ?
O14 Cu9 Cu5 117.89(9) . 1_655 ?
O14 Cu9 Cu11 112.82(11) . 2_656 ?
O14 Cu9 Cu8 119.05(9) . . ?
O14 Cu9 S5 107.74(10) . 1_655 ?
O14 Cu9 S8 106.59(10) . . ?
Cu2 Cu10 Cu3 59.964(18) 4_666 2_656 ?
Cu2 Cu10 Cu8 119.99(2) 4_666 . ?
Cu8 Cu10 Cu3 91.73(2) . 2_656 ?
S9 Cu10 Cu3 105.21(3) . 2_656 ?
S9 Cu10 Cu2 50.43(3) . 4_666 ?
S9 Cu10 Cu8 100.09(3) . . ?
S8 Cu10 Cu3 48.93(3) . 2_656 ?
S8 Cu10 Cu2 105.17(3) . 4_666 ?
S8 Cu10 Cu8 51.10(3) . . ?
S8 Cu10 S9 131.00(4) . . ?
O15 Cu10 Cu3 115.75(15) . 2_656 ?
O15 Cu10 Cu2 109.78(17) . 4_666 ?
O15 Cu10 Cu8 130.20(17) . . ?
O15 Cu10 S9 110.32(13) . . ?
O15 Cu10 S8 118.41(13) . . ?
Cu5 Cu4 Cu12 109.46(4) . 4_465 ?
S4 Cu4 Cu12 50.53(4) . 4_465 ?
S4 Cu4 Cu5 98.05(7) . . ?
S5 Cu4 Cu12 94.61(5) . 4_465 ?
S5 Cu4 Cu5 54.81(5) . . ?
S5 Cu4 S4 128.90(6) . . ?
O7 Cu4 Cu12 115.29(16) . 4_465 ?
O7 Cu4 Cu5 135.24(15) . . ?
O7 Cu4 S4 110.69(13) . . ?
O7 Cu4 S5 118.61(13) . . ?
Cu12 S11 Cu1 78.90(3) 3_657 3_656 ?
Cu12 S11 Cu8 128.37(4) 3_657 2_646 ?
Cu11 S11 Cu12 83.16(4) . 3_657 ?
Cu11 S11 Cu1 138.94(5) . 3_656 ?
Cu11 S11 Cu8 88.51(4) . 2_646 ?
Cu8 S11 Cu1 74.80(3) 2_646 3_656 ?
C11 S11 Cu12 112.10(13) . 3_657 ?
C11 S11 Cu1 104.48(14) . 3_656 ?
C11 S11 Cu11 116.48(14) . . ?
C11 S11 Cu8 117.10(13) . 2_646 ?
Cu12 S4 Cu7 77.25(4) 4_465 2_546 ?
Cu12 S4 Cu4A 69.18(19) 4_465 . ?
Cu7 S4 Cu4A 137.38(14) 2_546 . ?
Cu6 S4 Cu12 134.11(5) 2_546 4_465 ?
Cu6 S4 Cu7 78.84(3) 2_546 2_546 ?
Cu6 S4 Cu4A 106.4(2) 2_546 . ?
Cu4 S4 Cu12 80.21(6) . 4_465 ?
Cu4 S4 Cu7 135.20(5) . 2_546 ?
Cu4 S4 Cu6 90.26(7) . 2_546 ?
C4 S4 Cu12 105.6(3) . 4_465 ?
C4 S4 Cu7 113.2(4) . 2_546 ?
C4 S4 Cu6 119.8(3) . 2_546 ?
C4 S4 Cu4 109.9(3) . . ?
C4A S4 Cu4A 113.9(6) . . ?
Cu3 S2 Cu6 136.80(4) 3_556 3_566 ?
Cu3 S2 Cu5 79.50(3) 3_556 4_565 ?
Cu2 S2 Cu3 82.05(4) . 3_556 ?
Cu2 S2 Cu6 82.38(4) . 3_566 ?
Cu2 S2 Cu5 127.19(4) . 4_565 ?
Cu5 S2 Cu6 78.50(3) 4_565 3_566 ?
C2 S2 Cu3 111.95(14) . 3_556 ?
C2 S2 Cu2 119.25(16) . . ?
C2 S2 Cu6 110.85(14) . 3_566 ?
C2 S2 Cu5 113.55(16) . 4_565 ?
Cu2 S9 Cu7 81.45(4) 4_666 2_646 ?
Cu1 S9 Cu2 134.79(5) 4_566 4_666 ?
Cu1 S9 Cu7 77.35(3) 4_566 2_646 ?
Cu10 S9 Cu2 80.30(4) . 4_666 ?
Cu10 S9 Cu7 134.16(5) . 2_646 ?
Cu10 S9 Cu1 86.59(4) . 4_566 ?
C9 S9 Cu2 106.77(15) . 4_666 ?
C9 S9 Cu7 113.34(17) . 2_646 ?
C9 S9 Cu1 118.23(16) . 4_566 ?
C9 S9 Cu10 112.11(17) . . ?
O10 S6 C6 106.46(18) . . ?
O9 S6 O10 112.59(18) . . ?
O9 S6 C6 104.13(19) . . ?
O8 S6 O10 110.87(19) . . ?
O8 S6 O9 112.7(2) . . ?
O8 S6 C6 109.69(17) . . ?
O12 S7 C7 106.62(19) . . ?
O11 S7 O12 112.08(18) . . ?
O11 S7 C7 104.88(19) . . ?
O13 S7 O12 111.55(19) . . ?
O13 S7 O11 112.5(2) . . ?
O13 S7 C7 108.80(18) . . ?
O20 S12 O19 111.80(18) . . ?
O20 S12 C12 107.41(18) . . ?
O21 S12 O20 113.0(2) . . ?
O21 S12 O19 111.6(2) . . ?
O21 S12 C12 106.69(19) . . ?
O19 S12 C12 105.8(2) . . ?
Cu5 S5 Cu4A 90.3(2) . . ?
Cu11 S5 Cu5 136.70(5) 2_556 . ?
Cu11 S5 Cu4A 82.5(2) 2_556 . ?
Cu9 S5 Cu5 75.94(4) 1_455 . ?
Cu9 S5 Cu11 81.51(4) 1_455 2_556 ?
Cu9 S5 Cu4A 138.28(13) 1_455 . ?
Cu4 S5 Cu5 74.59(7) . . ?
Cu4 S5 Cu11 95.64(7) . 2_556 ?
Cu4 S5 Cu9 132.66(6) . 1_455 ?
C5 S5 Cu5 110.13(13) . . ?
C5 S5 Cu11 111.74(13) . 2_556 ?
C5 S5 Cu9 107.53(14) . 1_455 ?
C5 S5 Cu4 117.03(14) . . ?
C5 S5 Cu4A 114.18(18) . . ?
O18 S10 O16 112.04(19) . . ?
O18 S10 C10 105.1(2) . . ?
O16 S10 C10 103.9(2) . . ?
O17 S10 O18 113.1(2) . . ?
O17 S10 O16 112.1(2) . . ?
O17 S10 C10 109.9(3) . . ?
O2 S1 C1 107.75(18) . . ?
O3 S1 O2 111.5(2) . . ?
O3 S1 O1 113.6(2) . . ?
O3 S1 C1 107.5(2) . . ?
O1 S1 O2 111.98(18) . . ?
O1 S1 C1 103.99(19) . . ?
Cu3 S8 Cu8 136.43(5) 2_656 . ?
Cu9 S8 Cu3 78.85(4) . 2_656 ?
Cu9 S8 Cu8 81.17(4) . . ?
Cu10 S8 Cu3 83.70(4) . 2_656 ?
Cu10 S8 Cu8 81.25(4) . . ?
Cu10 S8 Cu9 131.47(5) . . ?
C8 S8 Cu3 112.81(13) . 2_656 ?
C8 S8 Cu8 110.21(13) . . ?
C8 S8 Cu9 109.02(14) . . ?
C8 S8 Cu10 119.49(14) . . ?
S10 O18 Cu12 125.85(18) . . ?
S12 O20 Cu6 119.02(16) . 1_645 ?
S1 O2 Cu8 125.49(17) . 4_565 ?
S7 O12 Cu1 125.45(17) . 3_666 ?
S6 O10 Cu6 123.85(17) . . ?
S7 O11 Cu7 125.58(19) . . ?
S10 O16 Cu11 130.8(2) . . ?
S6 O9 Cu7 126.26(18) . . ?
S7 O13 Cu8 127.65(17) . . ?
S1 O1 Cu1 125.40(18) . . ?
S12 O19 Cu5 137.81(19) . 2_646 ?
S6 O8 Cu5 128.48(17) . . ?
Cu4 O7 H7A 115.7 . . ?
Cu4 O7 H7B 115.1 . . ?
H7A O7 H7B 103.2 . . ?
Cu4A O7 H7A 121.3 . . ?
Cu4A O7 H7B 96.8 . . ?
Cu10 O15 H15A 111.8 . . ?
Cu10 O15 H15B 113.9 . . ?
H15A O15 H15B 106.7 . . ?
S6 C6 H6A 108.3 . . ?
S6 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C5 C6 S6 116.0(3) . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
S7 C7 H7C 108.4 . . ?
S7 C7 H7D 108.4 . . ?
H7C C7 H7D 107.5 . . ?
C8 C7 S7 115.5(3) . . ?
C8 C7 H7C 108.4 . . ?
C8 C7 H7D 108.4 . . ?
S12 C12 H12A 109.3 . . ?
S12 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 S12 111.8(3) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
S5 C5 H5A 108.8 . . ?
S5 C5 H5B 108.8 . . ?
C6 C5 S5 114.0(3) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.6 . . ?
S8 C8 H8A 108.9 . . ?
S8 C8 H8B 108.9 . . ?
C7 C8 S8 113.3(3) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
S11 C11 H11A 109.4 . . ?
S11 C11 H11B 109.4 . . ?
C12 C11 S11 111.1(3) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
S1 C1 H1A 108.6 . . ?
S1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 S1 114.7(3) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
C1 C2 S2 110.7(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
S10 C10 H10A 109.3 . . ?
S10 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 S10 111.4(3) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 S3 110.7(6) . . ?
S3 C3 H3A 109.5 . . ?
S3 C3 H3B 109.5 . . ?
S9 C9 H9A 108.4 . . ?
S9 C9 H9B 108.4 . . ?
C10 C9 S9 115.7(3) . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
S4 C4 H4A 108.9 . . ?
S4 C4 H4B 108.9 . . ?
C3 C4 S4 113.4(5) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
Cu9 O14 H14A 110.6 . . ?
Cu9 O14 H14B 110.9 . . ?
H14A O14 H14B 108.1 . . ?
O4 S3 C3 106.1(7) . . ?
O4 S3 O5 110.9(5) . . ?
O5 S3 C3 106.3(5) . . ?
O6 S3 C3 106.9(4) . . ?
O6 S3 O4 112.5(5) . . ?
O6 S3 O5 113.5(4) . . ?
S3 O4 Cu2 119.8(6) . . ?
S3 O5 Cu3 129.3(4) . . ?
O4A S3A C3A 106.2(12) . . ?
O5A S3A O4A 111.7(11) . . ?
O5A S3A C3A 106.2(9) . . ?
O6A S3A O4A 112.2(9) . . ?
O6A S3A O5A 112.2(7) . . ?
O6A S3A C3A 107.9(6) . . ?
S3A O4A Cu2 139.3(13) . . ?
S3A O5A Cu3 135.3(8) . . ?
S3A C3A H3AA 108.9 . . ?
S3A C3A H3AB 108.9 . . ?
H3AA C3A H3AB 107.7 . . ?
C4A C3A S3A 113.3(9) . . ?
C4A C3A H3AA 108.9 . . ?
C4A C3A H3AB 108.9 . . ?
S4 C4A H4AA 109.3 . . ?
S4 C4A H4AB 109.3 . . ?
C3A C4A S4 111.8(13) . . ?
C3A C4A H4AA 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 107.9 . . ?
Cu12 Cu4A Cu11 62.26(13) 4_465 2_556 ?
S4 Cu4A Cu12 53.62(11) . 4_465 ?
S4 Cu4A Cu11 108.88(18) . 2_556 ?
S4 Cu4A S5 114.5(3) . . ?
S5 Cu4A Cu12 97.52(18) . 4_465 ?
S5 Cu4A Cu11 47.10(10) . 2_556 ?
O7 Cu4A Cu12 140.2(4) . 4_465 ?
O7 Cu4A Cu11 135.7(3) . 2_556 ?
O7 Cu4A S4 113.5(3) . . ?
O7 Cu4A S5 120.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O21 0.94 2.02 2.850(5) 146.4 4_465 yes
O7 H7A O19 0.94 2.74 3.355(5) 123.6 4_465 yes
O7 H7B O17 0.94 2.04 2.826(6) 139.6 4_465 yes
O15 H15A O3 0.90 2.36 3.124(7) 142.6 4_566 yes
O15 H15B O2 0.91 2.82 3.451(5) 127.1 2_656 yes
O15 H15B O3 0.91 1.96 2.807(6) 153.9 2_656 yes
C6 H6A O4 0.97 2.37 3.278(11) 155.0 3_566 yes
C6 H6B O19 0.97 2.43 3.234(5) 140.2 2_656 yes
C7 H7C O18 0.97 2.51 3.418(5) 155.8 3_667 yes
C7 H7D O15 0.97 2.65 3.443(6) 138.7 3_667 yes
C12 H12A O17 0.97 2.45 3.320(5) 149.1 . yes
C12 H12B O2 0.97 2.41 3.359(5) 166.2 3_656 yes
C5 H5A O21 0.97 2.50 3.306(5) 140.3 4_465 yes
C5 H5B O14 0.97 2.72 3.406(5) 127.7 1_455 yes
C8 H8A O3 0.97 2.42 3.252(5) 143.1 2_656 yes
C8 H8B O14 0.97 2.74 3.416(5) 126.9 . yes
C11 H11B O12 0.97 2.65 3.388(5) 132.8 1_545 yes
C1 H1B O20 0.97 2.28 3.243(5) 171.1 3_656 yes
C10 H10A O13 0.97 2.44 3.404(6) 171.7 2_646 yes
C10 H10B O1 0.97 2.56 3.319(6) 135.7 4_566 yes
C3 H3A O8 0.97 2.45 3.396(13) 164.2 2_546 yes
C3 H3B O20 0.97 2.78 3.474(8) 128.9 2_656 yes
C9 H9A O9 0.97 2.68 3.325(6) 124.8 2_646 yes
C4 H4A O11 0.97 2.63 3.316(12) 127.8 2_546 yes
O14 H14A O10 0.87 2.02 2.857(4) 159.9 1_655 yes
O14 H14A O8 0.87 2.87 3.424(5) 123.1 1_655 yes

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
Cu12 S11 C11 C12 -175.0(2) 3_657 . . . ?
Cu12 S4 C4 C3 -175.0(9) 4_465 . . . ?
Cu12 S4 C4A C3A 152.1(15) 4_465 . . . ?
Cu3 S2 C2 C1 -167.7(3) 3_556 . . . ?
Cu3 S8 C8 C7 -178.2(2) 2_656 . . . ?
Cu2 S2 C2 C1 -74.5(3) . . . . ?
Cu2 S9 C9 C10 -171.3(4) 4_666 . . . ?
Cu7 S4 C4 C3 -92.4(10) 2_546 . . . ?
Cu7 S4 C4A C3A -126.4(17) 2_546 . . . ?
Cu7 S9 C9 C10 -83.6(4) 2_646 . . . ?
Cu6 S4 C4 C3 -2.3(11) 2_546 . . . ?
Cu6 S4 C4A C3A -43.7(19) 2_546 . . . ?
Cu6 S2 C2 C1 18.4(4) 3_566 . . . ?
Cu1 S11 C11 C12 101.3(3) 3_656 . . . ?
Cu1 S9 C9 C10 4.2(5) 4_566 . . . ?
Cu5 S2 C2 C1 104.6(3) 4_565 . . . ?
Cu5 S5 C5 C6 15.2(3) . . . . ?
Cu11 S11 C11 C12 -81.6(3) . . . . ?
Cu11 S5 C5 C6 -176.1(2) 2_556 . . . ?
Cu8 S11 C11 C12 21.2(3) 2_646 . . . ?
Cu8 S8 C8 C7 8.8(3) . . . . ?
Cu9 S5 C5 C6 96.2(3) 1_455 . . . ?
Cu9 S8 C8 C7 96.2(3) . . . . ?
Cu10 S9 C9 C10 102.5(4) . . . . ?
Cu10 S8 C8 C7 -82.4(3) . . . . ?
Cu4 S4 C4 C3 100.0(9) . . . . ?
Cu4 S5 C5 C6 -67.3(3) . . . . ?
S6 C6 C5 S5 -70.7(4) . . . . ?
S7 C7 C8 S8 -69.1(3) . . . . ?
S12 C12 C11 S11 -167.1(2) . . . . ?
S10 C10 C9 S9 176.8(3) . . . . ?
S1 C1 C2 S2 -165.2(2) . . . . ?
O18 S10 O16 Cu11 -164.1(2) . . . . ?
O18 S10 C10 C9 61.5(4) . . . . ?
O20 S12 O19 Cu5 0.5(4) . . . 2_646 ?
O20 S12 C12 C11 67.8(3) . . . . ?
O2 S1 O1 Cu1 -25.6(3) . . . . ?
O2 S1 C1 C2 47.4(4) . . . . ?
O12 S7 O11 Cu7 34.0(3) . . . . ?
O12 S7 O13 Cu8 123.7(2) . . . . ?
O12 S7 C7 C8 -55.7(3) . . . . ?
O10 S6 O9 Cu7 37.8(3) . . . . ?
O10 S6 O8 Cu5 123.5(2) . . . . ?
O10 S6 C6 C5 -57.8(3) . . . . ?
O11 S7 O12 Cu1 -25.2(3) . . . 3_666 ?
O11 S7 O13 Cu8 -109.3(3) . . . . ?
O11 S7 C7 C8 -174.7(3) . . . . ?
O3 S1 O2 Cu8 -100.4(2) . . . 4_565 ?
O3 S1 O1 Cu1 101.8(2) . . . . ?
O3 S1 C1 C2 -72.8(4) . . . . ?
O16 S10 O18 Cu12 98.7(3) . . . . ?
O16 S10 C10 C9 179.3(4) . . . . ?
O9 S6 O10 Cu6 -27.2(3) . . . . ?
O9 S6 O8 Cu5 -109.3(3) . . . . ?
O9 S6 C6 C5 -177.0(3) . . . . ?
O13 S7 O12 Cu1 102.0(2) . . . 3_666 ?
O13 S7 O11 Cu7 -92.6(3) . . . . ?
O13 S7 C7 C8 64.7(3) . . . . ?
O1 S1 O2 Cu8 28.2(3) . . . 4_565 ?
O1 S1 C1 C2 166.4(3) . . . . ?
O21 S12 O20 Cu6 -110.0(2) . . . 1_645 ?
O21 S12 O19 Cu5 128.2(3) . . . 2_646 ?
O21 S12 C12 C11 -53.7(3) . . . . ?
O19 S12 O20 Cu6 17.0(3) . . . 1_645 ?
O19 S12 C12 C11 -172.7(3) . . . . ?
O8 S6 O10 Cu6 100.1(2) . . . . ?
O8 S6 O9 Cu7 -88.4(3) . . . . ?
O8 S6 C6 C5 62.2(3) . . . . ?
O17 S10 O18 Cu12 -29.2(3) . . . . ?
O17 S10 O16 Cu11 -35.6(4) . . . . ?
O17 S10 C10 C9 -60.5(4) . . . . ?
C6 S6 O10 Cu6 -140.7(2) . . . . ?
C6 S6 O9 Cu7 152.8(2) . . . . ?
C6 S6 O8 Cu5 6.2(3) . . . . ?
C7 S7 O12 Cu1 -139.4(2) . . . 3_666 ?
C7 S7 O11 Cu7 149.3(2) . . . . ?
C7 S7 O13 Cu8 6.4(3) . . . . ?
C12 S12 O20 Cu6 132.58(19) . . . 1_645 ?
C12 S12 O19 Cu5 -116.2(3) . . . 2_646 ?
C1 S1 O2 Cu8 142.0(2) . . . 4_565 ?
C1 S1 O1 Cu1 -141.7(2) . . . . ?
C10 S10 O18 Cu12 -149.1(2) . . . . ?
C10 S10 O16 Cu11 83.0(3) . . . . ?
C3 S3 O4 Cu2 -144.4(6) . . . . ?
C3 S3 O5 Cu3 84.4(5) . . . . ?
C4 C3 S3 O4 70.2(9) . . . . ?
C4 C3 S3 O5 -171.7(9) . . . . ?
C4 C3 S3 O6 -50.1(11) . . . . ?
S3 C3 C4 S4 174.5(4) . . . . ?
O4 S3 O5 Cu3 -160.7(6) . . . . ?
O5 S3 O4 Cu2 100.5(6) . . . . ?
O6 S3 O4 Cu2 -27.8(9) . . . . ?
O6 S3 O5 Cu3 -32.8(5) . . . . ?
S3A C3A C4A S4 -169.6(8) . . . . ?
O4A S3A O5A Cu3 152.0(10) . . . . ?
O4A S3A C3A C4A 49(2) . . . . ?
O5A S3A O4A Cu2 -71(2) . . . . ?
O5A S3A C3A C4A -70(2) . . . . ?
O6A S3A O4A Cu2 56(2) . . . . ?
O6A S3A O5A Cu3 24.9(11) . . . . ?
O6A S3A C3A C4A 169.5(17) . . . . ?
C3A S3A O4A Cu2 173.8(17) . . . . ?
C3A S3A O5A Cu3 -92.7(11) . . . . ?
Cu4A S4 C4A C3A 75.7(16) . . . . ?
Cu4A S5 C5 C6 -84.7(4) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_190108d
_database_code_depnum_ccdc_archive 'CCDC 2024527'
loop_
_audit_author_name
_audit_author_address
'Jia-Ming Li'
;Beibu Gulf University
China
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_190108d             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: Response: The part bad reflections have been omitted from the final  least-squares refinement.
;
# Added during the CSD deposition process: Thursday 01 April 2021 11:52 AM
# end Validation Reply Form

_audit_creation_date             2021-04-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H44 Cu12 O22 S12, 6(H2 O)'
_chemical_formula_sum            'C18 H56 Cu12 O28 S12'
_chemical_formula_weight         1867.82
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4249(7)
_cell_length_b                   12.5351(9)
_cell_length_c                   19.7599(9)
_cell_angle_alpha                72.310(5)
_cell_angle_beta                 82.128(4)
_cell_angle_gamma                60.367(7)
_cell_volume                     2548.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9165
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      32.8740
_cell_measurement_theta_min      2.4150
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    5.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14516
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     75.00 109.00   1.00   12.50    --   30.00  54.00   0.00   34
  2  ω    -73.00  33.00   1.00   12.50    --   30.00  54.00-120.00  106
  3  ω    -73.00  32.00   1.00   12.50    --   30.00  54.00 120.00  105
  4  ω    -73.00  33.00   1.00   12.50    --   30.00  54.00   0.00  106
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0397161000
_diffrn_orient_matrix_UB_12      0.0101900000
_diffrn_orient_matrix_UB_13      0.0294710000
_diffrn_orient_matrix_UB_21      -0.0504526000
_diffrn_orient_matrix_UB_22      0.0164641000
_diffrn_orient_matrix_UB_23      -0.0212348000
_diffrn_orient_matrix_UB_31      0.0138473000
_diffrn_orient_matrix_UB_32      -0.0648677000
_diffrn_orient_matrix_UB_33      0.0100256000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7634
_reflns_number_total             9038
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9038
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.022
_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)+(0.0397P)²+6.2410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 S12-O16 = S12-O17 = S12-O18 = S12A-O16A = S12A-O17A = S12A-O18A
 1.46 with sigma of 0.02
 C18-S12 = C18A-S12A = C3-S2 = C3A-S2
 1.78 with sigma of 0.02
 C1-S1 = C1A-S1
 1.83 with sigma of 0.02
 C17-C18 = C17-C18A = C1-C2 = C2-C3 = C1A-C2A = C2A-C3A
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C3)
Uanis(O1) = Uanis(O3)
Uanis(O24) = Uanis(O25)
Uanis(C18) = Uanis(C18A)
Uanis(O17) = Uanis(O17A)
Uanis(O18) = Uanis(O18A)
Uanis(S12) = Uanis(S12A)
Uanis(O16) = Uanis(O16A)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
4. Others
 Sof(H17C)=Sof(H17D)=Sof(S12A)=Sof(O16A)=Sof(O17A)=Sof(C18A)=Sof(H18C)=
 Sof(H18D)=Sof(O18A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
 Sof(S12)=Sof(O18)=Sof(O17)=Sof(O16)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H17A)=
 Sof(H17B)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C2)=Sof(H2A)=
 Sof(H2B)=FVAR(1)
5.a Riding coordinates:
 O22(H22A,H22B), O21(H21A,H21B), O26(H26A,H26B), O19(H19A,H19B), O27(H27A,
 H27B), O25(H25A,H25B), O28(H28A,H28B), O24(H24A,H24B)
5.b Free rotating group:
 O23(H23A,H23B)
5.c Rotating group:
 O20(H20A,H20B)
5.d Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C18(H18A,H18B), C15(H15A,H15B), C9(H9A,H9B), C8(H8A,H8B),
 C12(H12A,H12B), C6(H6A,H6B), C4(H4A,H4B), C10(H10A,H10B), C16(H16A,H16B),
 C17(H17C,H17D), C17(H17A,H17B), C7(H7A,H7B), C13(H13A,H13B), C5(H5A,H5B),
 C1(H1A,H1B), C11(H11A,H11B), C3(H3A,H3B), C2(H2A,H2B), C18A(H18C,H18D),
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C1A(H1AA,H1AB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu10 Cu 0.76126(5) 0.68403(5) -0.01515(3) 0.02038(12) Uani 1 1 d . . . . .
Cu3 Cu 0.26859(5) 0.67902(4) 0.49198(2) 0.01909(12) Uani 1 1 d . . . . .
Cu7 Cu 0.59751(5) 0.42231(4) 0.38420(3) 0.02098(12) Uani 1 1 d . . . . .
Cu4 Cu 0.27840(5) 0.45773(5) 0.55982(3) 0.02408(13) Uani 1 1 d . . . . .
Cu9 Cu 0.37566(5) 0.63870(5) 0.36945(3) 0.02260(12) Uani 1 1 d . . . . .
Cu6 Cu 0.42832(5) 0.34556(5) 0.43132(3) 0.02347(12) Uani 1 1 d . . . . .
Cu11 Cu 0.78686(5) 1.45385(5) 0.06089(3) 0.02446(13) Uani 1 1 d . . . . .
Cu8 Cu 0.12427(5) 0.37578(5) 0.13977(3) 0.02397(13) Uani 1 1 d . . . . .
Cu2 Cu 0.09933(5) 0.42334(5) 0.89757(3) 0.02339(12) Uani 1 1 d . . . . .
Cu12 Cu 0.93486(5) 1.33791(5) -0.05734(3) 0.02460(13) Uani 1 1 d . . . . .
Cu5 Cu 0.54880(5) 0.22221(5) 0.58287(3) 0.02712(13) Uani 1 1 d . . . . .
Cu1 Cu -0.05592(6) 0.79036(5) 0.90887(3) 0.03651(15) Uani 1 1 d . . . . .
S9 S 0.56534(9) 0.61878(9) 0.36338(5) 0.01511(19) Uani 1 1 d . . . . .
S11 S 0.27811(8) 0.53897(8) 0.43941(5) 0.01384(19) Uani 1 1 d . . . . .
S5 S 0.22201(8) 0.46663(9) 0.05940(5) 0.01398(19) Uani 1 1 d . . . . .
S3 S 0.37426(9) -0.24774(8) 0.52592(5) 0.01451(19) Uani 1 1 d . . . . .
S6 S 0.54992(9) 0.30592(9) 0.27668(5) 0.0183(2) Uani 1 1 d . . . . .
S1 S 0.05854(9) 0.62494(9) 0.86144(5) 0.0162(2) Uani 1 1 d D . . . .
S7 S 0.86762(9) 0.75713(9) 0.01899(5) 0.0174(2) Uani 1 1 d . . . . .
S10 S 0.53177(9) 0.71825(11) 0.07425(5) 0.0231(2) Uani 1 1 d . . . . .
S4 S 0.31832(9) 0.20141(9) 0.55046(5) 0.0168(2) Uani 1 1 d . . . . .
S8 S 0.82452(9) 1.19055(9) 0.05757(5) 0.0184(2) Uani 1 1 d . . . . .
S2 S 0.03529(9) 0.72039(10) 0.57987(6) 0.0238(2) Uani 1 1 d D . . . .
S12 S 0.01078(10) 0.59992(10) 0.21970(5) 0.0168(3) Uani 0.910(2) 1 d D . P A 1
O18 O -0.1155(5) 0.6344(7) 0.2018(3) 0.0212(11) Uani 0.910(2) 1 d D . P A 1
O7 O 0.6244(3) 0.3532(3) 0.29628(14) 0.0252(7) Uani 1 1 d . . . . .
O13 O 0.5713(3) 0.7834(3) 0.00926(14) 0.0271(7) Uani 1 1 d . . . . .
O5 O 0.2261(3) 0.3148(3) 0.57142(17) 0.0273(7) Uani 1 1 d . . . . .
O2 O 0.0775(3) 0.7773(3) 0.51264(15) 0.0297(7) Uani 1 1 d . . . . .
O8 O 0.4467(3) 0.3184(3) 0.32437(15) 0.0284(7) Uani 1 1 d . . . . .
O11 O 0.7353(3) 1.3042(3) 0.07938(16) 0.0276(7) Uani 1 1 d . . . . .
O17 O 0.0557(11) 0.6820(10) 0.1696(7) 0.0274(16) Uani 0.910(2) 1 d D . P A 1
O15 O 0.5938(3) 0.5810(3) 0.08431(17) 0.0351(8) Uani 1 1 d . . . . .
O22 O 0.2583(3) 0.7955(3) 0.29337(17) 0.0382(8) Uani 1 1 d . . . . .
H22A H 0.190717 0.837618 0.312490 0.057 Uiso 1 1 d R U . . .
H22B H 0.237787 0.771288 0.263870 0.057 Uiso 1 1 d R U . . .
O12 O 0.9360(3) 1.1161(3) 0.10206(17) 0.0299(7) Uani 1 1 d . . . . .
O21 O 0.2473(3) 0.1993(3) 0.20558(17) 0.0357(8) Uani 1 1 d . . . . .
H21A H 0.318761 0.167740 0.185381 0.054 Uiso 1 1 d R U . . .
H21B H 0.258821 0.207150 0.243331 0.054 Uiso 1 1 d R U . . .
O4 O 0.4304(3) 0.1319(3) 0.59428(16) 0.0286(7) Uani 1 1 d . . . . .
O9 O 0.6259(3) 0.1768(3) 0.27063(18) 0.0377(8) Uani 1 1 d . . . . .
O16 O 0.0974(3) 0.4653(3) 0.22849(16) 0.0232(7) Uani 0.910(2) 1 d D . P A 1
O6 O 0.3451(3) 0.2283(3) 0.47494(15) 0.0236(6) Uani 1 1 d . . . . .
O23 O 0.6971(3) -0.1819(3) 0.66191(18) 0.0359(8) Uani 1 1 d G . . . .
H23A H 0.764901 -0.222380 0.642368 0.054 Uiso 1 1 d G U . . .
H23B H 0.646120 -0.206086 0.657364 0.054 Uiso 1 1 d G U . . .
O10 O 0.8528(3) 1.2188(3) -0.01794(15) 0.0255(7) Uani 1 1 d . . . . .
O14 O 0.3992(3) 0.7739(4) 0.07699(19) 0.0524(11) Uani 1 1 d . . . . .
O3 O -0.0945(4) 0.7657(4) 0.5786(2) 0.0633(8) Uani 1 1 d . . . . .
O26 O 0.2110(4) 0.7891(5) 0.1676(2) 0.0591(12) Uani 1 1 d . . . . .
H26A H 0.148483 0.781809 0.162185 0.089 Uiso 1 1 d R U . . .
H26B H 0.268543 0.740139 0.145445 0.089 Uiso 1 1 d R U . . .
C14 C 0.5527(5) 0.6745(5) 0.2164(2) 0.0313(10) Uani 1 1 d . . . . .
H14A H 0.463764 0.708912 0.220854 0.038 Uiso 1 1 calc R U . . .
H14B H 0.588961 0.584397 0.220030 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0034(8) 0.6250(15) 0.3034(3) 0.0224(13) Uani 0.910(2) 1 d D . P A 1
H18A H -0.047366 0.715310 0.299576 0.027 Uiso 0.910(2) 1 calc R U P A 1
H18B H -0.036035 0.580260 0.336413 0.027 Uiso 0.910(2) 1 calc R U P A 1
C15 C 0.5817(4) 0.7420(4) 0.1447(2) 0.0245(9) Uani 1 1 d . . . . .
H15A H 0.670317 0.710998 0.141530 0.029 Uiso 1 1 calc R U . . .
H15B H 0.541742 0.832755 0.140305 0.029 Uiso 1 1 calc R U . . .
O1 O 0.1065(4) 0.5838(4) 0.5993(2) 0.0633(8) Uani 1 1 d . . . . .
C9 C 0.4884(4) 0.4042(4) 0.1916(2) 0.0219(9) Uani 1 1 d . . . . .
H9A H 0.449204 0.492738 0.192232 0.026 Uiso 1 1 calc R U . . .
H9B H 0.555657 0.390321 0.158140 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3948(4) 0.3809(4) 0.1659(2) 0.0255(9) Uani 1 1 d . . . . .
H8A H 0.427918 0.290095 0.172789 0.031 Uiso 1 1 calc R U . . .
H8B H 0.319777 0.410666 0.193255 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7546(4) 1.0931(4) 0.0707(2) 0.0189(8) Uani 1 1 d . . . . .
H12A H 0.739771 1.066213 0.120954 0.023 Uiso 1 1 calc R U . . .
H12B H 0.675251 1.142023 0.045869 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2530(4) 0.0997(4) 0.5660(2) 0.0180(8) Uani 1 1 d . . . . .
H6A H 0.237927 0.074958 0.616397 0.022 Uiso 1 1 calc R U . . .
H6B H 0.174037 0.145317 0.540981 0.022 Uiso 1 1 calc R U . . .
O20 O 0.6664(5) 0.0538(4) 0.6546(3) 0.0750(16) Uani 1 1 d . . . . .
H20A H 0.633275 0.001433 0.670802 0.113 Uiso 1 1 d R U . . .
H20B H 0.683547 0.067653 0.692839 0.113 Uiso 1 1 d R U . . .
C4 C 0.2740(4) -0.0996(3) 0.5514(2) 0.0172(8) Uani 1 1 d . . . . .
H4A H 0.198548 -0.050587 0.522833 0.021 Uiso 1 1 calc R U . . .
H4B H 0.251520 -0.120065 0.600849 0.021 Uiso 1 1 calc R U . . .
O19 O -0.1821(5) 0.9623(4) 0.8450(3) 0.0793(17) Uani 1 1 d . . . . .
H19A H -0.189922 1.035165 0.841267 0.119 Uiso 1 1 d R U . . .
H19B H -0.237732 0.977595 0.817307 0.119 Uiso 1 1 d R U . . .
C10 C 0.7715(4) 0.8978(4) 0.0524(2) 0.0218(9) Uani 1 1 d . . . . .
H10A H 0.693102 0.949964 0.026478 0.026 Uiso 1 1 calc R U . . .
H10B H 0.754331 0.870541 0.102189 0.026 Uiso 1 1 calc R U . . .
O27 O 0.0532(4) 0.9147(4) 0.3624(2) 0.0825(16) Uani 1 1 d . . . . .
H27A H -0.005690 0.942890 0.333499 0.124 Uiso 1 1 d R U . . .
H27B H 0.028610 0.898490 0.404759 0.124 Uiso 1 1 d R U . . .
C16 C 0.1263(4) 0.5830(4) 0.4072(2) 0.0233(9) Uani 1 1 d . . . . .
H16A H 0.098121 0.524775 0.437277 0.028 Uiso 1 1 calc R U . . .
H16B H 0.067365 0.668286 0.410593 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1296(4) 0.5793(5) 0.3324(2) 0.0306(10) Uani 1 1 d D . . . .
H17C H 0.190473 0.495292 0.327811 0.037 Uiso 0.090(2) 1 calc R U P A 2
H17D H 0.152296 0.641284 0.301205 0.037 Uiso 0.090(2) 1 calc R U P A 2
H17A H 0.183841 0.492511 0.329712 0.037 Uiso 0.910(2) 1 calc R U P A 1
H17B H 0.163993 0.632325 0.302924 0.037 Uiso 0.910(2) 1 calc R U P A 1
C7 C 0.3648(4) 0.4499(4) 0.0884(2) 0.0229(9) Uani 1 1 d . . . . .
H7A H 0.433007 0.403771 0.060353 0.027 Uiso 1 1 calc R U . . .
H7B H 0.356633 0.534096 0.079500 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6019(5) 0.6902(5) 0.2748(2) 0.0295(10) Uani 1 1 d . . . . .
H13A H 0.569021 0.780691 0.268920 0.035 Uiso 1 1 calc R U . . .
H13B H 0.691171 0.652683 0.270824 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3379(4) -0.0202(4) 0.5414(2) 0.0194(8) Uani 1 1 d . . . . .
H5A H 0.357299 0.003924 0.491682 0.023 Uiso 1 1 calc R U . . .
H5B H 0.414833 -0.069592 0.568702 0.023 Uiso 1 1 calc R U . . .
C1 C 0.1087(7) 0.6629(8) 0.7705(3) 0.0501(11) Uani 0.910(2) 1 d D . P A 1
H1A H 0.157433 0.704691 0.768945 0.060 Uiso 0.910(2) 1 calc R U P A 1
H1B H 0.163460 0.583130 0.758732 0.060 Uiso 0.910(2) 1 calc R U P A 1
O25 O 0.5907(5) -0.0113(4) 0.2487(2) 0.0777(11) Uani 1 1 d . . . . .
H25A H 0.612827 0.037482 0.257401 0.117 Uiso 1 1 d R U . . .
H25B H 0.562107 -0.038498 0.287790 0.117 Uiso 1 1 d R U . . .
O28 O -0.1145(4) 1.0258(6) 0.2564(3) 0.0945(19) Uani 1 1 d . . . . .
H28A H -0.193180 1.065693 0.256546 0.142 Uiso 1 1 d R U . . .
H28B H -0.089910 1.024953 0.214156 0.142 Uiso 1 1 d R U . . .
C11 C 0.8361(4) 0.9755(4) 0.0438(2) 0.0233(9) Uani 1 1 d . . . . .
H11A H 0.854217 1.001943 -0.005892 0.028 Uiso 1 1 calc R U . . .
H11B H 0.913830 0.923907 0.070327 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0627(6) 0.7762(7) 0.6429(3) 0.0501(11) Uani 0.910(2) 1 d D . P A 1
H3A H 0.151282 0.743607 0.646227 0.060 Uiso 0.910(2) 1 calc R U P A 1
H3B H 0.024504 0.868536 0.625980 0.060 Uiso 0.910(2) 1 calc R U P A 1
C2 C 0.0158(6) 0.7409(7) 0.7165(3) 0.0501(11) Uani 0.910(2) 1 d D . P A 1
H2A H -0.042279 0.818758 0.729281 0.060 Uiso 0.910(2) 1 calc R U P A 1
H2B H -0.029286 0.696679 0.715178 0.060 Uiso 0.910(2) 1 calc R U P A 1
S12A S -0.0456(10) 0.6882(11) 0.2210(5) 0.0168(3) Uani 0.090(2) 1 d D . P A 2
O16A O -0.114(3) 0.821(2) 0.2213(16) 0.0232(7) Uani 0.090(2) 1 d D . P A 2
O17A O 0.057(12) 0.662(13) 0.172(8) 0.0274(16) Uani 0.090(2) 1 d D . P A 2
C18A C 0.001(7) 0.610(17) 0.312(2) 0.0224(13) Uani 0.090(2) 1 d D . P A 2
H18C H -0.059526 0.663842 0.340221 0.027 Uiso 0.090(2) 1 calc R U P A 2
H18D H -0.003122 0.531280 0.324892 0.027 Uiso 0.090(2) 1 calc R U P A 2
O18A O -0.094(7) 0.629(8) 0.189(4) 0.0212(11) Uani 0.090(2) 1 d D . P A 2
O24 O 0.4466(5) 0.0593(4) 0.1344(2) 0.0777(11) Uani 1 1 d . . . . .
H24A H 0.504704 0.028217 0.164365 0.117 Uiso 1 1 d R U . . .
H24B H 0.470364 0.095717 0.096485 0.117 Uiso 1 1 d R U . . .
C2A C 0.075(7) 0.651(7) 0.717(2) 0.0501(11) Uani 0.090(2) 1 d D . P A 2
H2AA H 0.128909 0.560865 0.719978 0.060 Uiso 0.090(2) 1 calc R U P A 2
H2AB H -0.010634 0.668994 0.718585 0.060 Uiso 0.090(2) 1 calc R U P A 2
C3A C 0.101(7) 0.739(8) 0.648(2) 0.0501(11) Uani 0.090(2) 1 d D . P A 2
H3AA H 0.188775 0.709301 0.641064 0.060 Uiso 0.090(2) 1 calc R U P A 2
H3AB H 0.059839 0.826734 0.649374 0.060 Uiso 0.090(2) 1 calc R U P A 2
C1A C 0.108(8) 0.693(8) 0.7766(16) 0.0501(11) Uani 0.090(2) 1 d D . P A 2
H1AA H 0.065472 0.785356 0.766077 0.060 Uiso 0.090(2) 1 calc R U P A 2
H1AB H 0.196267 0.662614 0.777945 0.060 Uiso 0.090(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu10 Cu11 2.6968(7) 1_545 ?
Cu10 Cu8 2.7852(7) 2_665 ?
Cu10 Cu2 2.6658(7) 2_666 ?
Cu10 S5 2.2226(10) 2_665 ?
Cu10 S7 2.2041(10) . ?
Cu10 O13 2.121(3) . ?
Cu3 Cu7 2.7393(7) 2_666 ?
Cu3 Cu4 2.6376(7) . ?
Cu3 Cu9 2.6617(7) . ?
Cu3 S11 2.2460(10) . ?
Cu3 S3 2.1963(10) 1_565 ?
Cu3 O2 2.114(3) . ?
Cu7 Cu9 2.7178(8) . ?
Cu7 Cu6 2.6703(7) . ?
Cu7 S9 2.2024(10) . ?
Cu7 S3 2.2617(10) 2_656 ?
Cu7 O7 2.085(3) . ?
Cu4 S9 2.2523(11) 2_666 ?
Cu4 S11 2.2856(10) . ?
Cu4 O5 2.132(3) . ?
Cu4 O1 2.150(4) . ?
Cu9 Cu5 2.7692(7) 2_666 ?
Cu9 S9 2.2339(11) . ?
Cu9 S11 2.2208(11) . ?
Cu9 O22 2.054(3) . ?
Cu6 S11 2.2507(11) . ?
Cu6 S3 2.2799(11) 2_656 ?
Cu6 O8 2.205(3) . ?
Cu6 O6 2.113(3) . ?
Cu11 Cu2 2.8779(7) 2_676 ?
Cu11 Cu12 3.0324(8) . ?
Cu11 S5 2.2757(10) 2_675 ?
Cu11 S1 2.2431(11) 2_676 ?
Cu11 O11 2.184(3) . ?
Cu11 O15 2.207(3) 1_565 ?
Cu8 Cu2 2.6679(8) 2_566 ?
Cu8 Cu1 3.0283(8) 2_566 ?
Cu8 S5 2.2437(11) . ?
Cu8 S1 2.2792(11) 2_566 ?
Cu8 O21 2.091(3) . ?
Cu8 O16 2.260(3) . ?
Cu2 Cu12 2.6837(7) 1_446 ?
Cu2 S1 2.2110(11) . ?
Cu2 S7 2.2372(11) 2_666 ?
Cu2 O18 2.242(3) 2_566 ?
Cu2 O18A 2.03(4) 2_566 ?
Cu12 S5 2.2456(11) 2_675 ?
Cu12 S7 2.2552(11) 2_775 ?
Cu12 O17 2.287(13) 2_675 ?
Cu12 O10 2.111(3) . ?
Cu12 O17A 2.25(15) 2_675 ?
Cu5 S9 2.2783(11) 2_666 ?
Cu5 S3 2.2268(11) 2_656 ?
Cu5 O4 2.213(3) . ?
Cu5 O20 2.074(4) . ?
Cu1 S1 2.2584(11) . ?
Cu1 S7 2.2550(12) 1_456 ?
Cu1 O12 2.264(3) 2_676 ?
Cu1 O19 2.060(4) . ?
S9 C13 1.818(4) . ?
S11 C16 1.831(4) . ?
S5 C7 1.832(4) . ?
S3 C4 1.834(4) . ?
S6 O7 1.462(3) . ?
S6 O8 1.455(3) . ?
S6 O9 1.450(3) . ?
S6 C9 1.758(4) . ?
S1 C1 1.820(5) . ?
S1 C1A 1.81(2) . ?
S7 C10 1.839(4) . ?
S10 O13 1.464(3) . ?
S10 O15 1.455(3) . ?
S10 O14 1.437(3) . ?
S10 C15 1.755(4) . ?
S4 O5 1.456(3) . ?
S4 O4 1.456(3) . ?
S4 O6 1.456(3) . ?
S4 C6 1.759(4) . ?
S8 O11 1.458(3) . ?
S8 O12 1.456(3) . ?
S8 O10 1.461(3) . ?
S8 C12 1.763(4) . ?
S2 O2 1.467(3) . ?
S2 O3 1.422(4) . ?
S2 O1 1.435(5) . ?
S2 C3 1.743(6) . ?
S2 C3A 1.78(2) . ?
S12 O18 1.471(5) . ?
S12 O17 1.466(7) . ?
S12 O16 1.454(3) . ?
S12 C18 1.757(11) . ?
O22 H22A 0.8499 . ?
O22 H22B 0.8498 . ?
O21 H21A 0.8697 . ?
O21 H21B 0.8211 . ?
O23 H23A 0.8509 . ?
O23 H23B 0.8499 . ?
O26 H26A 0.8500 . ?
O26 H26B 0.8500 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.512(6) . ?
C14 C13 1.481(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.508(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.512(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.505(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.528(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.531(5) . ?
O20 H20A 0.8981 . ?
O20 H20B 0.8977 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.509(5) . ?
O19 H19A 0.8498 . ?
O19 H19B 0.8501 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.502(5) . ?
O27 H27A 0.8506 . ?
O27 H27B 0.8502 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.487(5) . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18A 1.53(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.419(8) . ?
O25 H25A 0.8502 . ?
O25 H25B 0.8499 . ?
O28 H28A 0.8496 . ?
O28 H28B 0.8499 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.512(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
S12A O16A 1.455(18) . ?
S12A O17A 1.46(2) . ?
S12A C18A 1.78(2) . ?
S12A O18A 1.46(2) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
O24 H24A 0.8499 . ?
O24 H24B 0.8505 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.58(2) . ?
C2A C1A 1.61(2) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?

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
Cu11 Cu10 Cu8 99.42(2) 1_545 2_665 ?
Cu2 Cu10 Cu11 64.911(19) 2_666 1_545 ?
Cu2 Cu10 Cu8 118.05(2) 2_666 2_665 ?
S5 Cu10 Cu11 54.07(3) 2_665 1_545 ?
S5 Cu10 Cu8 51.76(3) 2_665 2_665 ?
S5 Cu10 Cu2 109.75(3) 2_665 2_666 ?
S7 Cu10 Cu11 118.36(3) . 1_545 ?
S7 Cu10 Cu8 103.83(3) . 2_665 ?
S7 Cu10 Cu2 53.68(3) . 2_666 ?
S7 Cu10 S5 143.84(4) . 2_665 ?
O13 Cu10 Cu11 93.76(8) . 1_545 ?
O13 Cu10 Cu8 131.04(8) . 2_665 ?
O13 Cu10 Cu2 110.29(8) . 2_666 ?
O13 Cu10 S5 105.30(9) . 2_665 ?
O13 Cu10 S7 110.65(9) . . ?
Cu4 Cu3 Cu7 70.482(19) . 2_666 ?
Cu4 Cu3 Cu9 102.32(2) . . ?
Cu9 Cu3 Cu7 122.03(2) . 2_666 ?
S11 Cu3 Cu7 116.39(3) . 2_666 ?
S11 Cu3 Cu4 55.11(3) . . ?
S11 Cu3 Cu9 52.99(3) . . ?
S3 Cu3 Cu7 53.17(3) 1_565 2_666 ?
S3 Cu3 Cu4 123.20(3) 1_565 . ?
S3 Cu3 Cu9 101.41(3) 1_565 . ?
S3 Cu3 S11 145.44(4) 1_565 . ?
O2 Cu3 Cu7 109.74(8) . 2_666 ?
O2 Cu3 Cu4 91.03(9) . . ?
O2 Cu3 Cu9 128.11(8) . . ?
O2 Cu3 S11 102.11(9) . . ?
O2 Cu3 S3 112.42(9) . 1_565 ?
Cu9 Cu7 Cu3 119.30(2) . 2_666 ?
Cu6 Cu7 Cu3 98.14(2) . 2_666 ?
Cu6 Cu7 Cu9 74.08(2) . . ?
S9 Cu7 Cu3 97.24(3) . 2_666 ?
S9 Cu7 Cu9 52.75(3) . . ?
S9 Cu7 Cu6 125.29(3) . . ?
S9 Cu7 S3 141.81(4) . 2_656 ?
S3 Cu7 Cu3 51.02(3) 2_656 2_666 ?
S3 Cu7 Cu9 119.15(3) 2_656 . ?
S3 Cu7 Cu6 54.30(3) 2_656 . ?
O7 Cu7 Cu3 131.36(9) . 2_666 ?
O7 Cu7 Cu9 109.02(8) . . ?
O7 Cu7 Cu6 89.38(8) . . ?
O7 Cu7 S9 117.06(9) . . ?
O7 Cu7 S3 100.99(9) . 2_656 ?
S9 Cu4 Cu3 98.93(3) 2_666 . ?
S9 Cu4 S11 126.82(4) 2_666 . ?
S11 Cu4 Cu3 53.71(3) . . ?
O5 Cu4 Cu3 151.52(9) . . ?
O5 Cu4 S9 109.13(9) . 2_666 ?
O5 Cu4 S11 103.21(9) . . ?
O5 Cu4 O1 94.16(14) . . ?
O1 Cu4 Cu3 80.19(12) . . ?
O1 Cu4 S9 110.34(13) . 2_666 ?
O1 Cu4 S11 108.06(13) . . ?
Cu3 Cu9 Cu7 114.06(2) . . ?
Cu3 Cu9 Cu5 69.60(2) . 2_666 ?
Cu7 Cu9 Cu5 97.47(2) . 2_666 ?
S9 Cu9 Cu3 111.68(3) . . ?
S9 Cu9 Cu7 51.70(3) . . ?
S9 Cu9 Cu5 52.87(3) . 2_666 ?
S11 Cu9 Cu3 53.86(3) . . ?
S11 Cu9 Cu7 93.82(3) . . ?
S11 Cu9 Cu5 121.83(3) . 2_666 ?
S11 Cu9 S9 136.70(4) . . ?
O22 Cu9 Cu3 104.38(10) . . ?
O22 Cu9 Cu7 141.47(10) . . ?
O22 Cu9 Cu5 93.19(10) . 2_666 ?
O22 Cu9 S9 111.67(10) . . ?
O22 Cu9 S11 111.54(10) . . ?
S11 Cu6 Cu7 94.42(3) . . ?
S11 Cu6 S3 125.00(4) . 2_656 ?
S3 Cu6 Cu7 53.67(3) 2_656 . ?
O8 Cu6 Cu7 83.01(8) . . ?
O8 Cu6 S11 114.15(9) . . ?
O8 Cu6 S3 105.48(8) . 2_656 ?
O6 Cu6 Cu7 161.93(8) . . ?
O6 Cu6 S11 102.86(9) . . ?
O6 Cu6 S3 110.55(9) . 2_656 ?
O6 Cu6 O8 94.53(11) . . ?
Cu10 Cu11 Cu2 57.026(18) 1_565 2_676 ?
Cu10 Cu11 Cu12 90.54(2) 1_565 . ?
Cu2 Cu11 Cu12 109.21(2) 2_676 . ?
S5 Cu11 Cu10 52.27(3) 2_675 1_565 ?
S5 Cu11 Cu2 101.41(3) 2_675 2_676 ?
S5 Cu11 Cu12 47.46(3) 2_675 . ?
S1 Cu11 Cu10 104.71(3) 2_676 1_565 ?
S1 Cu11 Cu2 49.26(3) 2_676 2_676 ?
S1 Cu11 Cu12 99.31(3) 2_676 . ?
S1 Cu11 S5 130.48(4) 2_676 2_675 ?
O11 Cu11 Cu10 149.67(9) . 1_565 ?
O11 Cu11 Cu2 152.82(9) . 2_676 ?
O11 Cu11 Cu12 82.05(8) . . ?
O11 Cu11 S5 104.12(9) . 2_675 ?
O11 Cu11 S1 105.50(9) . 2_676 ?
O11 Cu11 O15 87.76(11) . 1_565 ?
O15 Cu11 Cu10 78.91(8) 1_565 1_565 ?
O15 Cu11 Cu2 97.56(9) 1_565 2_676 ?
O15 Cu11 Cu12 139.48(9) 1_565 . ?
O15 Cu11 S5 98.63(9) 1_565 2_675 ?
O15 Cu11 S1 121.19(9) 1_565 2_676 ?
Cu10 Cu8 Cu1 65.879(19) 2_665 2_566 ?
Cu2 Cu8 Cu10 106.78(2) 2_566 2_665 ?
Cu2 Cu8 Cu1 91.34(2) 2_566 2_566 ?
S5 Cu8 Cu10 51.08(3) . 2_665 ?
S5 Cu8 Cu2 93.60(3) . 2_566 ?
S5 Cu8 Cu1 115.34(3) . 2_566 ?
S5 Cu8 S1 133.63(4) . 2_566 ?
S5 Cu8 O16 101.33(9) . . ?
S1 Cu8 Cu10 104.19(3) 2_566 2_665 ?
S1 Cu8 Cu2 52.38(3) 2_566 2_566 ?
S1 Cu8 Cu1 47.84(3) 2_566 2_566 ?
O21 Cu8 Cu10 93.90(10) . 2_665 ?
O21 Cu8 Cu2 153.49(10) . 2_566 ?
O21 Cu8 Cu1 81.98(9) . 2_566 ?
O21 Cu8 S5 112.49(10) . . ?
O21 Cu8 S1 107.11(9) . 2_566 ?
O21 Cu8 O16 89.11(12) . . ?
O16 Cu8 Cu10 150.99(8) . 2_665 ?
O16 Cu8 Cu2 80.85(8) . 2_566 ?
O16 Cu8 Cu1 142.95(8) . 2_566 ?
O16 Cu8 S1 102.44(9) . 2_566 ?
Cu10 Cu2 Cu11 58.065(18) 2_666 2_676 ?
Cu10 Cu2 Cu8 133.43(3) 2_666 2_566 ?
Cu10 Cu2 Cu12 99.21(2) 2_666 1_446 ?
Cu8 Cu2 Cu11 98.87(2) 2_566 2_676 ?
Cu8 Cu2 Cu12 73.45(2) 2_566 1_446 ?
Cu12 Cu2 Cu11 141.20(3) 1_446 2_676 ?
S1 Cu2 Cu10 106.67(3) . 2_666 ?
S1 Cu2 Cu11 50.24(3) . 2_676 ?
S1 Cu2 Cu8 54.73(3) . 2_566 ?
S1 Cu2 Cu12 126.59(4) . 1_446 ?
S1 Cu2 S7 153.32(4) . 2_666 ?
S1 Cu2 O18 105.56(18) . 2_566 ?
S7 Cu2 Cu10 52.55(3) 2_666 2_666 ?
S7 Cu2 Cu11 110.41(3) 2_666 2_676 ?
S7 Cu2 Cu8 123.97(4) 2_666 2_566 ?
S7 Cu2 Cu12 53.63(3) 2_666 1_446 ?
S7 Cu2 O18 101.12(18) 2_666 2_566 ?
O18 Cu2 Cu10 133.33(19) 2_566 2_666 ?
O18 Cu2 Cu11 131.19(10) 2_566 2_676 ?
O18 Cu2 Cu8 92.88(19) 2_566 2_566 ?
O18 Cu2 Cu12 87.56(10) 2_566 1_446 ?
O18A Cu2 S1 108(3) 2_566 . ?
Cu2 Cu12 Cu11 108.21(2) 1_664 . ?
S5 Cu12 Cu11 48.30(3) 2_675 . ?
S5 Cu12 Cu2 93.13(3) 2_675 1_664 ?
S5 Cu12 S7 129.91(4) 2_675 2_775 ?
S5 Cu12 O17 106.1(3) 2_675 2_675 ?
S5 Cu12 O17A 102(4) 2_675 2_675 ?
S7 Cu12 Cu11 103.05(3) 2_775 . ?
S7 Cu12 Cu2 53.01(3) 2_775 1_664 ?
S7 Cu12 O17 106.4(3) 2_775 2_675 ?
O17 Cu12 Cu11 150.0(3) 2_675 . ?
O17 Cu12 Cu2 85.6(2) 2_675 1_664 ?
O10 Cu12 Cu11 81.82(8) . . ?
O10 Cu12 Cu2 163.25(9) . 1_664 ?
O10 Cu12 S5 103.45(9) . 2_675 ?
O10 Cu12 S7 112.41(9) . 2_775 ?
O10 Cu12 O17 92.0(2) . 2_675 ?
O10 Cu12 O17A 97(3) . 2_675 ?
O17A Cu12 Cu11 148(4) 2_675 . ?
S9 Cu5 Cu9 51.42(3) 2_666 2_666 ?
S3 Cu5 Cu9 97.43(3) 2_656 2_666 ?
S3 Cu5 S9 125.21(4) 2_656 2_666 ?
O4 Cu5 Cu9 149.89(9) . 2_666 ?
O4 Cu5 S9 102.28(9) . 2_666 ?
O4 Cu5 S3 111.39(9) . 2_656 ?
O20 Cu5 Cu9 91.74(11) . 2_666 ?
O20 Cu5 S9 111.60(15) . 2_666 ?
O20 Cu5 S3 113.22(17) . 2_656 ?
O20 Cu5 O4 84.96(14) . . ?
S1 Cu1 Cu8 48.43(3) . 2_566 ?
S1 Cu1 O12 104.08(9) . 2_676 ?
S7 Cu1 Cu8 95.44(3) 1_456 2_566 ?
S7 Cu1 S1 120.08(4) 1_456 . ?
S7 Cu1 O12 112.54(9) 1_456 2_676 ?
O12 Cu1 Cu8 149.41(9) 2_676 2_566 ?
O19 Cu1 Cu8 96.56(12) . 2_566 ?
O19 Cu1 S1 119.01(15) . . ?
O19 Cu1 S7 109.65(17) . 1_456 ?
O19 Cu1 O12 85.82(15) . 2_676 ?
Cu7 S9 Cu4 88.32(4) . 2_666 ?
Cu7 S9 Cu9 75.56(3) . . ?
Cu7 S9 Cu5 134.00(5) . 2_666 ?
Cu4 S9 Cu5 88.55(4) 2_666 2_666 ?
Cu9 S9 Cu4 136.57(5) . 2_666 ?
Cu9 S9 Cu5 75.71(4) . 2_666 ?
C13 S9 Cu7 116.22(15) . . ?
C13 S9 Cu4 110.55(15) . 2_666 ?
C13 S9 Cu9 112.77(16) . . ?
C13 S9 Cu5 107.76(16) . 2_666 ?
Cu3 S11 Cu4 71.18(3) . . ?
Cu3 S11 Cu6 133.25(5) . . ?
Cu9 S11 Cu3 73.15(3) . . ?
Cu9 S11 Cu4 132.67(4) . . ?
Cu9 S11 Cu6 93.09(4) . . ?
Cu6 S11 Cu4 89.38(4) . . ?
C16 S11 Cu3 112.34(14) . . ?
C16 S11 Cu4 105.99(14) . . ?
C16 S11 Cu9 115.84(14) . . ?
C16 S11 Cu6 113.82(14) . . ?
Cu10 S5 Cu11 73.66(3) 2_665 2_675 ?
Cu10 S5 Cu8 77.16(3) 2_665 . ?
Cu10 S5 Cu12 131.70(4) 2_665 2_675 ?
Cu8 S5 Cu11 135.44(4) . 2_675 ?
Cu8 S5 Cu12 90.93(4) . 2_675 ?
Cu12 S5 Cu11 84.24(4) 2_675 2_675 ?
C7 S5 Cu10 117.55(15) . 2_665 ?
C7 S5 Cu11 105.88(13) . 2_675 ?
C7 S5 Cu8 117.34(13) . . ?
C7 S5 Cu12 109.55(15) . 2_675 ?
Cu3 S3 Cu7 75.81(3) 1_545 2_656 ?
Cu3 S3 Cu6 131.86(4) 1_545 2_656 ?
Cu3 S3 Cu5 89.01(4) 1_545 2_656 ?
Cu7 S3 Cu6 72.03(3) 2_656 2_656 ?
Cu5 S3 Cu7 132.92(5) 2_656 2_656 ?
Cu5 S3 Cu6 87.55(4) 2_656 2_656 ?
C4 S3 Cu3 112.54(13) . 1_545 ?
C4 S3 Cu7 111.90(13) . 2_656 ?
C4 S3 Cu6 112.26(13) . 2_656 ?
C4 S3 Cu5 115.07(13) . 2_656 ?
O7 S6 C9 105.81(18) . . ?
O8 S6 O7 111.90(17) . . ?
O8 S6 C9 107.80(19) . . ?
O9 S6 O7 111.42(19) . . ?
O9 S6 O8 112.4(2) . . ?
O9 S6 C9 107.1(2) . . ?
Cu11 S1 Cu8 137.53(5) 2_676 2_566 ?
Cu11 S1 Cu1 90.49(4) 2_676 . ?
Cu2 S1 Cu11 80.50(4) . 2_676 ?
Cu2 S1 Cu8 72.89(3) . 2_566 ?
Cu2 S1 Cu1 131.96(5) . . ?
Cu1 S1 Cu8 83.73(4) . 2_566 ?
C1 S1 Cu11 111.0(2) . 2_676 ?
C1 S1 Cu8 109.1(2) . 2_566 ?
C1 S1 Cu2 110.5(3) . . ?
C1 S1 Cu1 116.7(3) . . ?
C1A S1 Cu2 123(3) . . ?
C1A S1 Cu1 105(3) . . ?
Cu10 S7 Cu2 73.77(3) . 2_666 ?
Cu10 S7 Cu12 132.01(5) . 2_775 ?
Cu10 S7 Cu1 90.52(4) . 1_654 ?
Cu2 S7 Cu12 73.36(3) 2_666 2_775 ?
Cu2 S7 Cu1 131.18(5) 2_666 1_654 ?
Cu1 S7 Cu12 85.68(4) 1_654 2_775 ?
C10 S7 Cu10 113.99(13) . . ?
C10 S7 Cu2 111.39(14) . 2_666 ?
C10 S7 Cu12 110.09(14) . 2_775 ?
C10 S7 Cu1 117.19(14) . 1_654 ?
O13 S10 C15 105.86(19) . . ?
O15 S10 O13 111.75(18) . . ?
O15 S10 C15 106.3(2) . . ?
O14 S10 O13 111.5(2) . . ?
O14 S10 O15 113.0(2) . . ?
O14 S10 C15 107.9(2) . . ?
O5 S4 C6 106.43(18) . . ?
O4 S4 O5 112.02(19) . . ?
O4 S4 O6 112.03(18) . . ?
O4 S4 C6 106.70(18) . . ?
O6 S4 O5 112.93(18) . . ?
O6 S4 C6 106.17(17) . . ?
O11 S8 O10 112.86(18) . . ?
O11 S8 C12 106.85(18) . . ?
O12 S8 O11 111.92(19) . . ?
O12 S8 O10 112.06(19) . . ?
O12 S8 C12 106.46(18) . . ?
O10 S8 C12 106.17(18) . . ?
O2 S2 C3 105.0(2) . . ?
O2 S2 C3A 105.5(17) . . ?
O3 S2 O2 111.7(2) . . ?
O3 S2 O1 113.2(3) . . ?
O3 S2 C3 106.7(3) . . ?
O3 S2 C3A 119(2) . . ?
O1 S2 O2 111.1(2) . . ?
O1 S2 C3 108.6(3) . . ?
O1 S2 C3A 95(3) . . ?
O18 S12 C18 106.6(2) . . ?
O17 S12 O18 112.2(7) . . ?
O17 S12 C18 107.3(6) . . ?
O16 S12 O18 112.7(3) . . ?
O16 S12 O17 111.9(4) . . ?
O16 S12 C18 105.6(5) . . ?
S12 O18 Cu2 105.9(2) . 2_566 ?
S6 O7 Cu7 126.03(17) . . ?
S10 O13 Cu10 115.39(16) . . ?
S4 O5 Cu4 115.74(17) . . ?
S2 O2 Cu3 116.29(17) . . ?
S6 O8 Cu6 126.35(17) . . ?
S8 O11 Cu11 116.24(17) . . ?
S12 O17 Cu12 110.8(7) . 2_675 ?
S10 O15 Cu11 128.84(19) . 1_545 ?
Cu9 O22 H22A 109.4 . . ?
Cu9 O22 H22B 109.4 . . ?
H22A O22 H22B 104.5 . . ?
S8 O12 Cu1 115.32(17) . 2_676 ?
Cu8 O21 H21A 110.3 . . ?
Cu8 O21 H21B 110.8 . . ?
H21A O21 H21B 107.3 . . ?
S4 O4 Cu5 117.80(17) . . ?
S12 O16 Cu8 120.39(17) . . ?
S4 O6 Cu6 119.90(16) . . ?
H23A O23 H23B 109.4 . . ?
S8 O10 Cu12 118.67(16) . . ?
H26A O26 H26B 104.5 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.2(4) . . ?
S12 C18 H18A 109.2 . . ?
S12 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 S12 112.3(7) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.1 . . ?
S10 C15 H15A 109.2 . . ?
S10 C15 H15B 109.1 . . ?
C14 C15 S10 112.3(3) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
S2 O1 Cu4 131.3(2) . . ?
S6 C9 H9A 108.8 . . ?
S6 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 S6 113.6(3) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 C9 110.2(3) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
S8 C12 H12A 109.3 . . ?
S8 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 S8 111.5(3) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
S4 C6 H6A 109.3 . . ?
S4 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 S4 111.7(3) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
Cu5 O20 H20A 111.7 . . ?
Cu5 O20 H20B 112.1 . . ?
H20A O20 H20B 106.7 . . ?
S3 C4 H4A 109.4 . . ?
S3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 S3 111.3(3) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
Cu1 O19 H19A 126.3 . . ?
Cu1 O19 H19B 129.2 . . ?
H19A O19 H19B 104.5 . . ?
S7 C10 H10A 109.5 . . ?
S7 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 S7 110.7(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H27A O27 H27B 109.4 . . ?
S11 C16 H16A 109.1 . . ?
S11 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 S11 112.3(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 C18 112.8(5) . . ?
C16 C17 H17C 110.1 . . ?
C16 C17 H17D 110.1 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18A 108(4) . . ?
H17C C17 H17D 108.4 . . ?
H17A C17 H17B 107.8 . . ?
C18A C17 H17C 109.7 . . ?
C18A C17 H17D 110.3 . . ?
S5 C7 H7A 109.0 . . ?
S5 C7 H7B 109.0 . . ?
C8 C7 S5 112.9(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
S9 C13 H13A 108.6 . . ?
S9 C13 H13B 108.6 . . ?
C14 C13 S9 114.5(3) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C4 C5 C6 109.5(3) . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
S1 C1 H1A 107.9 . . ?
S1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 S1 117.6(5) . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 107.7 . . ?
H25A O25 H25B 104.5 . . ?
H28A O28 H28B 109.5 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 C12 110.2(3) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
S2 C3 H3A 108.4 . . ?
S2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C2 C3 S2 115.5(5) . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.6 . . ?
C1 C2 C3 115.1(5) . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.5 . . ?
O16A S12A O17A 113(5) . . ?
O16A S12A C18A 102(7) . . ?
O16A S12A O18A 123(4) . . ?
O17A S12A C18A 114(8) . . ?
O18A S12A O17A 91(7) . . ?
O18A S12A C18A 115(6) . . ?
C17 C18A S12A 117.1(18) . . ?
C17 C18A H18C 107.7 . . ?
C17 C18A H18D 108.4 . . ?
S12A C18A H18C 107.7 . . ?
S12A C18A H18D 108.3 . . ?
H18C C18A H18D 107.3 . . ?
H24A O24 H24B 104.5 . . ?
H2AA C2A H2AB 109.8 . . ?
C3A C2A H2AA 115.9 . . ?
C3A C2A H2AB 107.8 . . ?
C3A C2A C1A 100(3) . . ?
C1A C2A H2AA 115.0 . . ?
C1A C2A H2AB 107.6 . . ?
S2 C3A H3AA 111.4 . . ?
S2 C3A H3AB 111.0 . . ?
C2A C3A S2 102(3) . . ?
C2A C3A H3AA 107.5 . . ?
C2A C3A H3AB 115.3 . . ?
H3AA C3A H3AB 109.6 . . ?
S1 C1A H1AA 108.9 . . ?
S1 C1A H1AB 109.9 . . ?
C2A C1A S1 108(3) . . ?
C2A C1A H1AA 113.7 . . ?
C2A C1A H1AB 106.8 . . ?
H1AA C1A H1AB 109.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O22 H22A O27 0.85 1.82 2.666(6) 173.8 . yes
O22 H22B O26 0.85 1.90 2.664(5) 148.4 . yes
O21 H21A O24 0.87 1.91 2.727(6) 156.3 . yes
O21 H21B O23 0.82 1.91 2.717(5) 166.3 2_656 yes
O23 H23A O3 0.85 1.98 2.767(5) 153.6 1_645 yes
O23 H23B O8 0.85 2.15 2.966(4) 160.8 2_656 yes
O26 H26A O17 0.85 2.05 2.835(12) 154.2 . yes
O26 H26A O17A 0.85 2.24 3.01(14) 150.9 . yes
O26 H26B O14 0.85 2.09 2.707(5) 128.9 . yes
C6 H6B O3 0.97 2.40 3.196(6) 139.2 2_566 yes
O20 H20A O23 0.90 2.08 2.746(5) 129.6 . yes
O20 H20B O22 0.90 2.26 2.947(5) 133.3 2_666 yes
O19 H19A O26 0.85 2.04 2.889(6) 179.3 2_576 yes
O19 H19B O21 0.85 2.45 2.972(5) 120.1 2_566 yes
O27 H27A O28 0.85 1.86 2.688(7) 165.8 . yes
O27 H27B O2 0.85 2.17 2.914(5) 146.6 . yes
O25 H25A O9 0.85 1.93 2.762(6) 167.3 . yes
O28 H28A O9 0.85 2.01 2.846(6) 168.1 1_465 yes
O28 H28B O12 0.85 2.22 3.009(6) 153.6 1_455 yes
O24 H24A O25 0.85 1.90 2.723(7) 161.3 . yes
O24 H24B O13 0.85 2.13 2.887(5) 148.6 2_665 yes

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
Cu10 S5 C7 C8 -92.3(3) 2_665 . . . ?
Cu10 S7 C10 C11 -154.7(3) . . . . ?
Cu3 S11 C16 C17 131.0(3) . . . . ?
Cu3 S3 C4 C5 -153.5(2) 1_545 . . . ?
Cu7 S9 C13 C14 47.2(4) . . . . ?
Cu7 S3 C4 C5 123.4(3) 2_656 . . . ?
Cu4 S9 C13 C14 145.8(3) 2_666 . . . ?
Cu4 S11 C16 C17 -153.2(3) . . . . ?
Cu9 S9 C13 C14 -37.4(4) . . . . ?
Cu9 S11 C16 C17 49.6(4) . . . . ?
Cu6 S11 C16 C17 -56.7(4) . . . . ?
Cu6 S3 C4 C5 44.6(3) 2_656 . . . ?
Cu11 S5 C7 C8 -171.9(3) 2_675 . . . ?
Cu11 S1 C1 C2 -165.3(5) 2_676 . . . ?
Cu11 S1 C1A C2A 136(5) 2_676 . . . ?
Cu8 S5 C7 C8 -3.0(4) . . . . ?
Cu8 S1 C1 C2 29.1(7) 2_566 . . . ?
Cu8 S1 C1A C2A -39(7) 2_566 . . . ?
Cu2 S1 C1 C2 107.3(6) . . . . ?
Cu2 S1 C1A C2A 47(7) . . . . ?
Cu2 S7 C10 C11 124.1(3) 2_666 . . . ?
Cu12 S5 C7 C8 98.7(3) 2_675 . . . ?
Cu12 S7 C10 C11 44.8(3) 2_775 . . . ?
Cu5 S9 C13 C14 -119.0(4) 2_666 . . . ?
Cu5 S3 C4 C5 -53.5(3) 2_656 . . . ?
Cu1 S1 C1 C2 -63.5(6) . . . . ?
Cu1 S1 C1A C2A -129(5) . . . . ?
Cu1 S7 C10 C11 -50.9(3) 1_654 . . . ?
S11 C16 C17 C18 -175.6(7) . . . . ?
S11 C16 C17 C18A 177(7) . . . . ?
S3 C4 C5 C6 -177.8(3) . . . . ?
S6 C9 C8 C7 -169.4(3) . . . . ?
S1 C1 C2 C3 176.1(5) . . . . ?
S7 C10 C11 C12 179.2(3) . . . . ?
S4 C6 C5 C4 -176.3(3) . . . . ?
S8 C12 C11 C10 -177.2(3) . . . . ?
S2 C3 C2 C1 117.2(6) . . . . ?
S12 C18 C17 C16 -171.9(5) . . . . ?
O18 S12 O17 Cu12 -61.9(5) . . . 2_675 ?
O18 S12 O16 Cu8 56.6(3) . . . . ?
O18 S12 C18 C17 173.5(7) . . . . ?
O7 S6 O8 Cu6 -18.3(3) . . . . ?
O7 S6 C9 C8 -172.5(3) . . . . ?
O13 S10 O15 Cu11 37.4(3) . . . 1_545 ?
O13 S10 C15 C14 -177.3(3) . . . . ?
O5 S4 O4 Cu5 -68.9(2) . . . . ?
O5 S4 O6 Cu6 64.8(2) . . . . ?
O5 S4 C6 C5 176.2(3) . . . . ?
O2 S2 O1 Cu4 13.7(4) . . . . ?
O2 S2 C3 C2 174.5(5) . . . . ?
O2 S2 C3A C2A -168(4) . . . . ?
O8 S6 O7 Cu7 3.1(3) . . . . ?
O8 S6 C9 C8 -52.7(4) . . . . ?
O11 S8 O12 Cu1 -68.0(2) . . . 2_676 ?
O11 S8 O10 Cu12 61.9(2) . . . . ?
O11 S8 C12 C11 175.3(3) . . . . ?
O17 S12 O18 Cu2 70.4(5) . . . 2_566 ?
O17 S12 O16 Cu8 -70.9(7) . . . . ?
O17 S12 C18 C17 -66.1(10) . . . . ?
O15 S10 O13 Cu10 -37.1(2) . . . . ?
O15 S10 C15 C14 -58.3(4) . . . . ?
O12 S8 O11 Cu11 69.1(2) . . . . ?
O12 S8 O10 Cu12 -65.5(2) . . . . ?
O12 S8 C12 C11 -64.9(3) . . . . ?
O4 S4 O5 Cu4 63.2(2) . . . . ?
O4 S4 O6 Cu6 -62.8(2) . . . . ?
O4 S4 C6 C5 -64.0(3) . . . . ?
O9 S6 O7 Cu7 -123.6(2) . . . . ?
O9 S6 O8 Cu6 107.9(2) . . . . ?
O9 S6 C9 C8 68.5(4) . . . . ?
O16 S12 O18 Cu2 -57.1(4) . . . 2_566 ?
O16 S12 O17 Cu12 66.0(8) . . . 2_675 ?
O16 S12 C18 C17 53.5(8) . . . . ?
O6 S4 O5 Cu4 -64.5(2) . . . . ?
O6 S4 O4 Cu5 59.2(2) . . . . ?
O6 S4 C6 C5 55.7(3) . . . . ?
O10 S8 O11 Cu11 -58.4(2) . . . . ?
O10 S8 O12 Cu1 60.0(2) . . . 2_676 ?
O10 S8 C12 C11 54.6(3) . . . . ?
O14 S10 O13 Cu10 -164.7(2) . . . . ?
O14 S10 O15 Cu11 164.1(2) . . . 1_545 ?
O14 S10 C15 C14 63.2(4) . . . . ?
O3 S2 O2 Cu3 -160.2(2) . . . . ?
O3 S2 O1 Cu4 140.3(3) . . . . ?
O3 S2 C3 C2 55.8(6) . . . . ?
O3 S2 C3A C2A 65(5) . . . . ?
C18 S12 O18 Cu2 -172.5(5) . . . 2_566 ?
C18 S12 O17 Cu12 -178.6(5) . . . 2_675 ?
C18 S12 O16 Cu8 172.6(2) . . . . ?
C15 S10 O13 Cu10 78.2(2) . . . . ?
C15 S10 O15 Cu11 -77.7(3) . . . 1_545 ?
C15 C14 C13 S9 177.2(3) . . . . ?
O1 S2 O2 Cu3 -32.8(3) . . . . ?
O1 S2 C3 C2 -66.6(6) . . . . ?
O1 S2 C3A C2A -55(5) . . . . ?
C9 S6 O7 Cu7 120.3(2) . . . . ?
C9 S6 O8 Cu6 -134.3(2) . . . . ?
C9 C8 C7 S5 -163.0(3) . . . . ?
C12 S8 O11 Cu11 -174.73(18) . . . . ?
C12 S8 O12 Cu1 175.64(18) . . . 2_676 ?
C12 S8 O10 Cu12 178.67(18) . . . . ?
C6 S4 O5 Cu4 179.43(18) . . . . ?
C6 S4 O4 Cu5 174.96(18) . . . . ?
C6 S4 O6 Cu6 -178.94(18) . . . . ?
C16 C17 C18A S12A 150(9) . . . . ?
C13 C14 C15 S10 176.9(3) . . . . ?
C3 S2 O2 Cu3 84.5(3) . . . . ?
C3 S2 O1 Cu4 -101.3(4) . . . . ?
O16A S12A O17A Cu12 -92(9) . . . 2_675 ?
O16A S12A C18A C17 -95(12) . . . . ?
O16A S12A O18A Cu2 96(10) . . . 2_566 ?
O17A S12A C18A C17 27(16) . . . . ?
O17A S12A O18A Cu2 -22(13) . . . 2_566 ?
C18A S12A O17A Cu12 153(10) . . . 2_675 ?
C18A S12A O18A Cu2 -139(11) . . . 2_566 ?
O18A S12A O17A Cu12 35(10) . . . 2_675 ?
O18A S12A C18A C17 130(10) . . . . ?
C3A S2 O2 Cu3 69(3) . . . . ?
C3A S2 O1 Cu4 -95(2) . . . . ?
C3A C2A C1A S1 170(5) . . . . ?
C1A C2A C3A S2 -168(5) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.815
_oxdiff_exptl_absorpt_empirical_full_min 0.733
