# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_Cu14-2
_database_code_depnum_ccdc_archive 'CCDC 2216705'
loop_
_audit_author_name
_audit_author_address
'Jing Sun'
;Inner Mongolia University
China
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C164 H180 Cl12 Cu14 N6 O12 S8'
_chemical_formula_sum            'C164 H180 Cl12 Cu14 N6 O12 S8'
_chemical_formula_weight         3998.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'cu s1 c'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.9168(2)
_cell_length_b                   27.3497(3)
_cell_length_c                   20.3739(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.2860(10)
_cell_angle_gamma                90
_cell_volume                     8311.84(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28653
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      64.7760
_cell_measurement_theta_min      2.6760
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.430
_exptl_absorpt_coefficient_mu    5.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73265
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        64.973
_diffrn_reflns_theta_max         64.973
_diffrn_reflns_theta_min         2.704
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00 130.00   0.50    0.50    --   91.59  30.00  90.00  142
  2  ω    136.00 174.00   0.50    0.50    --   91.59  30.00  90.00   76
  3  ω     72.00 116.00   0.50    0.20    --   34.01  38.00 -60.00   88
  4  ω      0.00  31.00   0.50    0.20    --   34.01  38.00 -60.00   62
  5  ω    -21.00  43.00   0.50    0.20    --  -36.20  19.00  30.00  128
  6  ω    -20.00  45.00   0.50    0.20    --  -36.20  38.00  60.00  130
  7  ω    -64.00  36.00   0.50    0.20    --  -36.20  57.00 120.00  200
  8  ω    119.00 146.00   0.50    0.50    --   91.59 125.00 -60.00   54
  9  ω     77.00 103.00   0.50    0.20    --   34.01 178.00   0.00   52
 10  ω     84.00 118.00   0.50    0.50    --   91.59 125.00 -60.00   68
 11  ω     23.00  70.00   0.50    0.50    --   91.59 -61.00  90.00   94
 12  ω     45.00  70.00   0.50    0.50    --   91.59 -61.00  30.00   50
 13  ω     13.00 101.00   0.50    0.50    --   91.59 -77.00   0.00  176
 14  ω     11.00  51.00   0.50    0.50    --   91.59 -45.00 -60.00   80
 15  ω     47.00  97.00   0.50    0.50    --   91.59 -77.00-150.00  100
 16  ω     11.00  53.00   0.50    0.50    --   91.59 -45.00 -90.00   84
 17  ω      7.00  35.00   0.50    0.50    --   91.59 -30.00-180.00   56
 18  ω     19.00  53.00   0.50    0.50    --   91.59 -45.00 -30.00   68
 19  ω      7.00  33.00   0.50    0.50    --   91.59 -30.00-120.00   52
 20  ω      7.00  32.00   0.50    0.50    --   91.59 -30.00  30.00   50
 21  ω      8.00  33.00   0.50    0.50    --   91.59 -30.00  60.00   50
 22  ω     11.00  36.00   0.50    0.50    --   91.59 -30.00  90.00   50
 23  ω      7.00  35.00   0.50    0.50    --   91.59 -30.00 120.00   56
 24  ω     63.00 111.00   0.50    0.50    --   91.59-125.00   0.00   96
 25  ω     21.00  57.00   0.50    0.50    --   91.59-125.00-180.00   72
 26  ω     60.00 108.00   0.50    0.50    --   91.59-125.00-180.00   96
 27  ω      9.00  98.00   0.50    0.50    --   91.59 -95.00-150.00  178
 28  ω     25.00  51.00   0.50    0.50    --   91.59-125.00 -60.00   52
 29  ω     83.00 108.00   0.50    0.50    --   91.59-125.00 -60.00   50
 30  ω     23.00  48.00   0.50    0.50    --   91.59-125.00 120.00   50
 31  ω     65.00 111.00   0.50    0.50    --   91.59-125.00 120.00   92
 32  ω    -67.00 -34.00   0.50    0.50    --  -93.78  61.00  60.00   66
 33  ω    -66.00 -31.00   0.50    0.50    --  -93.78  61.00 150.00   70
 34  ω    -43.00 -18.00   0.50    0.50    --  -93.78  45.00 -90.00   50
 35  ω    -49.00 -18.00   0.50    0.50    --  -93.78  45.00-120.00   62
 36  ω    -69.00 -37.00   0.50    0.50    --  -93.78  61.00-150.00   64
 37  ω   -174.00 -62.00   0.50    0.50    --  -93.78 -45.00-120.00  224
 38  ω   -169.00-142.00   0.50    0.50    --  -93.78-125.00-150.00   54
 39  ω   -128.00 -75.00   0.50    0.50    --  -93.78-125.00-150.00  106
 40  ω   -108.00 -69.00   0.50    0.20    --  -36.20 -57.00 -60.00   78
 41  ω    -48.00  -6.00   0.50    0.20    --  -36.20 -57.00 -60.00   84
 42  ω   -125.00 -43.00   0.50    0.20    --  -36.20-178.00 120.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0399969000
_diffrn_orient_matrix_UB_12      -0.0461952000
_diffrn_orient_matrix_UB_13      0.0317649000
_diffrn_orient_matrix_UB_21      0.0019383000
_diffrn_orient_matrix_UB_22      -0.0261613000
_diffrn_orient_matrix_UB_23      -0.0669504000
_diffrn_orient_matrix_UB_31      0.0951505000
_diffrn_orient_matrix_UB_32      -0.0188560000
_diffrn_orient_matrix_UB_33      0.0151455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11300
_reflns_number_total             13957
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.145
_refine_diff_density_min         -3.000
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         13957
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+43.3869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
C02O \\sim C034 \\sim C036 \\sim C02T \\sim C033 \\sim C02X \\sim C028 \\sim
C02K \\sim C02R \\sim C02Y: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(Cl00) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02O) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(Cl01) = Uanis(Cl4)
3. Others
 Fixed Sof: Cl01(0.5) Cl4(0.5)
4.a Ternary CH refined with riding coordinates:
 C00X(H00X), C015(H015), C016(H016), C01I(H01W), C01J(H01X), C01M(H01Z),
 C01R(H3), C01S(H4), C01U(H6), C02X(H02Z), C033(H033), C036(H036)
4.b Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C00Y(H00C,H00D), C00Z(H00E,H00F), C011(H01A,H01B), C012(H01C,
 H01D), C013(H01E,H01F), C017(H01G,H01H), C018(H01I,H01J), C019(H01K,H01L),
 C01C(H01M,H01N), C01D(H01O,H01P), C01F(H01Q,H01R), C01G(H01S,H01T), C01H(H01U,
 H01V), C01K(H01Y,H), C01O(H1,HA), C01P(H2,HB), C01T(H5,HC), C01V(H7,HD),
 C024(H02A,H02B), C025(H02C,H02D), C028(H02E,H02G), C02O(H02O,H02P), C02R(H02T,
 H02V), C02T(H02W,H02X), C02Y(H02,HE), C034(H03A,H03B)
4.c Aromatic/amide H refined with riding coordinates:
 N00P(H00P), N00W(H00W), N01N(H01), C031(H031), C035(H035), C02U(H02U),
 C02F(H02F), C01X(H8), C021(H021), C022(H022), C026(H026), C027(H027),
 C02B(H02H), C02J(H02J), C02Q(H02Q), C02S(H02S), C02C(H02I), C02D(H02K),
 C02G(H02L), C02H(H02M), C02I(H02N), C02P(H02R), C02V(H02Y), C032(H032)
4.d Fitted hexagon refined as free rotating group:
 C01W(C02L,C031,C035,C02U,C02F), C029(C02A,C02B,C02J,C02Q,C02S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cu01 Cu 0.57009(5) 0.53376(3) 0.48695(4) 0.0299(2) Uani 1 1 d . . . . .
Cu02 Cu 0.48343(6) 0.38900(3) 0.44910(4) 0.0326(2) Uani 1 1 d . . . . .
Cu03 Cu 0.66607(6) 0.47150(3) 0.41631(4) 0.0348(2) Uani 1 1 d . . . . .
Cu04 Cu 0.59844(6) 0.31170(3) 0.46766(4) 0.0354(2) Uani 1 1 d . . . . .
Cu05 Cu 0.33912(6) 0.59013(3) 0.42159(4) 0.0358(2) Uani 1 1 d . . . . .
Cu06 Cu 0.45549(6) 0.51436(3) 0.39237(4) 0.0373(2) Uani 1 1 d . . . . .
Cu07 Cu 0.76675(6) 0.38957(3) 0.42109(5) 0.0451(3) Uani 1 1 d . . . . .
S008 S 0.53638(10) 0.44403(5) 0.37887(7) 0.0329(3) Uani 1 1 d . . . . .
S009 S 0.49841(9) 0.59568(5) 0.44320(7) 0.0302(3) Uani 1 1 d . . . . .
S00A S 0.67417(9) 0.48541(5) 0.52485(7) 0.0311(3) Uani 1 1 d . . . . .
S00B S 0.71107(10) 0.35243(5) 0.50457(8) 0.0376(3) Uani 1 1 d . . . . .
Cl1 Cl 0.63124(13) 0.18307(7) 0.50402(10) 0.0588(5) Uani 1 1 d . . . . .
Cl3 Cl 0.02931(13) 0.58147(7) 0.30720(9) 0.0567(5) Uani 1 1 d . . . . .
Cl Cl 0.36229(16) 0.07946(7) 0.38975(11) 0.0681(6) Uani 1 1 d . . . . .
Cl2 Cl 0.1464(2) 0.64374(13) 0.07182(14) 0.1105(11) Uani 1 1 d . . . . .
Cl00 Cl 0.9086(2) 0.30348(11) 0.3351(4) 0.192(3) Uani 1 1 d . U . . .
O00I O 0.4075(3) 0.33552(15) 0.4114(2) 0.0362(9) Uani 1 1 d . . . . .
O00J O 0.5026(3) 0.27471(15) 0.4343(2) 0.0378(10) Uani 1 1 d . . . . .
O00K O 0.4152(3) 0.53694(17) 0.3023(2) 0.0419(10) Uani 1 1 d . . . . .
O00L O 0.3049(3) 0.58966(17) 0.3267(2) 0.0404(10) Uani 1 1 d . . . . .
O00M O 0.7636(3) 0.49207(16) 0.3567(2) 0.0421(10) Uani 1 1 d . . . . .
O00N O 0.8272(3) 0.41860(18) 0.3498(3) 0.0535(12) Uani 1 1 d . . . . .
N00P N 0.4541(4) 0.1725(2) 0.4385(3) 0.0419(12) Uani 1 1 d . . . . .
H00P H 0.481493 0.195257 0.415508 0.050 Uiso 1 1 calc R U . . .
C00Q C 0.4288(4) 0.2918(2) 0.4121(3) 0.0345(13) Uani 1 1 d . . . . .
C00R C 0.8180(4) 0.4630(2) 0.3334(3) 0.0392(14) Uani 1 1 d . . . . .
C00S C 0.3571(4) 0.5684(3) 0.2880(3) 0.0439(16) Uani 1 1 d . . . . .
C00T C 0.5744(4) 0.6312(2) 0.3883(3) 0.0327(13) Uani 1 1 d . . . . .
C00U C 0.7671(4) 0.5251(2) 0.5533(3) 0.0325(12) Uani 1 1 d . . . . .
C00V C 0.6294(4) 0.5962(2) 0.3471(3) 0.0373(14) Uani 1 1 d . . . . .
H00A H 0.588964 0.575265 0.320663 0.045 Uiso 1 1 calc R U . . .
H00B H 0.665715 0.574891 0.376096 0.045 Uiso 1 1 calc R U . . .
N00W N 0.1681(4) 0.6149(3) 0.2150(4) 0.072(2) Uani 1 1 d . . . . .
H00W H 0.182154 0.588463 0.237472 0.086 Uiso 1 1 calc R U . . .
C00X C 0.8683(5) 0.5947(3) 0.5252(4) 0.0485(17) Uani 1 1 d . . . . .
H00X H 0.883892 0.619160 0.490610 0.058 Uiso 1 1 calc R U . . .
C00Y C 0.5161(4) 0.6635(2) 0.3438(3) 0.0388(14) Uani 1 1 d . . . . .
H00C H 0.479687 0.686143 0.370687 0.047 Uiso 1 1 calc R U . . .
H00D H 0.474844 0.642948 0.317417 0.047 Uiso 1 1 calc R U . . .
C00Z C 0.5799(4) 0.4570(2) 0.2475(3) 0.0346(13) Uani 1 1 d . . . . .
H00E H 0.641491 0.464885 0.262275 0.041 Uiso 1 1 calc R U . . .
H00F H 0.544138 0.487460 0.247563 0.041 Uiso 1 1 calc R U . . .
Cl01 Cl 1.0802(3) 0.38227(19) 0.1557(3) 0.0818(10) Uani 0.5 1 d . . P . .
C011 C 0.8481(4) 0.4929(2) 0.5683(3) 0.0360(13) Uani 1 1 d . . . . .
H01A H 0.867004 0.475366 0.528142 0.043 Uiso 1 1 calc R U . . .
H01B H 0.832569 0.468360 0.602090 0.043 Uiso 1 1 calc R U . . .
C012 C 0.3627(4) 0.2547(2) 0.3843(3) 0.0411(15) Uani 1 1 d . . . . .
H01C H 0.314617 0.272384 0.360493 0.049 Uiso 1 1 calc R U . . .
H01D H 0.394119 0.233650 0.352296 0.049 Uiso 1 1 calc R U . . .
C013 C 0.9498(5) 0.5628(3) 0.5403(4) 0.0508(17) Uani 1 1 d . . . . .
H01E H 1.000130 0.583529 0.555756 0.061 Uiso 1 1 calc R U . . .
H01F H 0.969005 0.545513 0.500136 0.061 Uiso 1 1 calc R U . . .
C014 C 0.3672(5) 0.1827(2) 0.4621(3) 0.0430(15) Uani 1 1 d . . . . .
C015 C 0.9250(4) 0.5259(2) 0.5933(3) 0.0428(15) Uani 1 1 d . . . . .
H015 H 0.978479 0.505166 0.603789 0.051 Uiso 1 1 calc R U . . .
C016 C 0.5822(5) 0.4352(2) 0.1773(3) 0.0405(14) Uani 1 1 d . . . . .
H016 H 0.610376 0.459291 0.146773 0.049 Uiso 1 1 calc R U . . .
C017 C 0.8803(4) 0.4815(3) 0.2801(4) 0.0466(16) Uani 1 1 d . . . . .
H01G H 0.871308 0.517224 0.275386 0.056 Uiso 1 1 calc R U . . .
H01H H 0.942974 0.476307 0.294841 0.056 Uiso 1 1 calc R U . . .
C018 C 0.5929(5) 0.3722(2) 0.2941(3) 0.0390(14) Uani 1 1 d . . . . .
H01I H 0.565937 0.348272 0.324706 0.047 Uiso 1 1 calc R U . . .
H01J H 0.654927 0.378995 0.308942 0.047 Uiso 1 1 calc R U . . .
C019 C 0.7374(4) 0.5517(2) 0.6155(3) 0.0409(14) Uani 1 1 d . . . . .
H01K H 0.721789 0.527603 0.649813 0.049 Uiso 1 1 calc R U . . .
H01L H 0.683672 0.571745 0.605941 0.049 Uiso 1 1 calc R U . . .
C01A C 0.5379(4) 0.4196(2) 0.2939(3) 0.0351(13) Uani 1 1 d . . . . .
C01B C 0.3209(4) 0.2228(2) 0.4365(4) 0.0452(16) Uani 1 1 d . . . . .
C01C C 0.4865(5) 0.4243(3) 0.1543(3) 0.0478(17) Uani 1 1 d . . . . .
H01M H 0.487365 0.410675 0.109356 0.057 Uiso 1 1 calc R U . . .
H01N H 0.450953 0.454904 0.153605 0.057 Uiso 1 1 calc R U . . .
C01D C 0.7919(5) 0.5616(2) 0.5004(3) 0.0427(15) Uani 1 1 d . . . . .
H01O H 0.738955 0.581788 0.488991 0.051 Uiso 1 1 calc R U . . .
H01P H 0.811197 0.544030 0.460423 0.051 Uiso 1 1 calc R U . . .
C01E C 0.4988(5) 0.1287(2) 0.4494(3) 0.0430(15) Uani 1 1 d . . . . .
C01F C 0.6349(4) 0.6644(2) 0.4293(3) 0.0377(14) Uani 1 1 d . . . . .
H01Q H 0.670376 0.644489 0.460622 0.045 Uiso 1 1 calc R U . . .
H01R H 0.597927 0.687633 0.454753 0.045 Uiso 1 1 calc R U . . .
C01G C 0.7540(4) 0.6573(3) 0.3436(3) 0.0450(16) Uani 1 1 d . . . . .
H01S H 0.790107 0.636289 0.373235 0.054 Uiso 1 1 calc R U . . .
H01T H 0.795559 0.675596 0.314920 0.054 Uiso 1 1 calc R U . . .
C01H C 0.4409(5) 0.4089(3) 0.2715(3) 0.0418(15) Uani 1 1 d . . . . .
H01U H 0.412333 0.385524 0.301957 0.050 Uiso 1 1 calc R U . . .
H01V H 0.405418 0.439519 0.271425 0.050 Uiso 1 1 calc R U . . .
C01I C 0.6984(5) 0.6928(2) 0.3838(3) 0.0441(15) Uani 1 1 d . . . . .
H01W H 0.739205 0.713733 0.410859 0.053 Uiso 1 1 calc R U . . .
C01J C 0.5785(5) 0.6931(3) 0.2978(3) 0.0468(17) Uani 1 1 d . . . . .
H01X H 0.541516 0.714267 0.268191 0.056 Uiso 1 1 calc R U . . .
C01K C 0.6365(5) 0.3881(2) 0.1772(3) 0.0471(16) Uani 1 1 d . . . . .
H01Y H 0.698818 0.394988 0.191298 0.057 Uiso 1 1 calc R U . . .
H H 0.638195 0.374418 0.132227 0.057 Uiso 1 1 calc R U . . .
C01L C 0.0081(5) 0.6071(2) 0.2303(4) 0.0455(16) Uani 1 1 d . . . . .
C01M C 0.5940(5) 0.3508(2) 0.2240(3) 0.0486(17) Uani 1 1 d . . . . .
H01Z H 0.629843 0.319934 0.223625 0.058 Uiso 1 1 calc R U . . .
N01N N 0.9475(5) 0.3862(3) 0.2520(4) 0.073(2) Uani 1 1 d . . . . .
H01 H 0.931340 0.394738 0.291877 0.087 Uiso 1 1 calc R U . . .
C01O C 0.6334(5) 0.6582(3) 0.2570(3) 0.0507(18) Uani 1 1 d . . . . .
H1 H 0.672634 0.676986 0.227033 0.061 Uiso 1 1 calc R U . . .
HA H 0.593062 0.637653 0.229899 0.061 Uiso 1 1 calc R U . . .
C01P C 0.8374(5) 0.6213(3) 0.5872(4) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.885810 0.643030 0.603234 0.066 Uiso 1 1 calc R U . . .
HB H 0.784371 0.641665 0.576871 0.066 Uiso 1 1 calc R U . . .
C01Q C 0.0812(5) 0.6195(3) 0.1920(4) 0.0500(17) Uani 1 1 d . . . . .
C01R C 0.6912(4) 0.6255(3) 0.3016(3) 0.0434(15) Uani 1 1 d . . . . .
H3 H 0.727331 0.602498 0.274195 0.052 Uiso 1 1 calc R U . . .
C01S C 0.8139(5) 0.5846(3) 0.6398(4) 0.0476(17) Uani 1 1 d . . . . .
H4 H 0.794888 0.602123 0.680442 0.057 Uiso 1 1 calc R U . . .
C01T C 0.4987(6) 0.3401(3) 0.2014(3) 0.0545(19) Uani 1 1 d . . . . .
H5 H 0.470986 0.315723 0.230904 0.065 Uiso 1 1 calc R U . . .
HC H 0.499471 0.326319 0.156438 0.065 Uiso 1 1 calc R U . . .
C01U C 0.4436(5) 0.3872(3) 0.2020(3) 0.0488(18) Uani 1 1 d . . . . .
H6 H 0.381072 0.379918 0.187015 0.059 Uiso 1 1 calc R U . . .
C01V C 0.8950(5) 0.5522(3) 0.6551(4) 0.0489(17) Uani 1 1 d . . . . .
H7 H 0.944664 0.572545 0.672337 0.059 Uiso 1 1 calc R U . . .
HD H 0.878896 0.527942 0.689167 0.059 Uiso 1 1 calc R U . . .
C01W C 0.8686(4) 0.4580(2) 0.2134(2) 0.058(2) Uani 1 1 d G . . . .
C02L C 0.9082(5) 0.4132(2) 0.1995(3) 0.084(3) Uani 1 1 d G . . . .
C031 C 0.9028(6) 0.3940(3) 0.1364(4) 0.156(8) Uani 1 1 d G . . . .
H031 H 0.929856 0.363332 0.126929 0.187 Uiso 1 1 calc R U . . .
C035 C 0.8579(7) 0.4195(3) 0.0873(3) 0.159(8) Uani 1 1 d G . . . .
H035 H 0.854250 0.406327 0.044216 0.191 Uiso 1 1 calc R U . . .
C02U C 0.8183(5) 0.4643(3) 0.1012(3) 0.104(4) Uani 1 1 d G . . . .
H02U H 0.787637 0.481761 0.067609 0.125 Uiso 1 1 calc R U . . .
C02F C 0.8237(4) 0.4836(2) 0.1642(3) 0.070(2) Uani 1 1 d G . . . .
H02F H 0.796629 0.514199 0.173715 0.084 Uiso 1 1 calc R U . . .
C01X C -0.0790(5) 0.6129(3) 0.2099(5) 0.063(2) Uani 1 1 d . . . . .
H8 H -0.126679 0.604632 0.238608 0.076 Uiso 1 1 calc R U . . .
C01Z C 0.5848(5) 0.1284(3) 0.4771(4) 0.0499(17) Uani 1 1 d . . . . .
C021 C 0.3281(6) 0.1532(3) 0.5099(4) 0.059(2) Uani 1 1 d . . . . .
H021 H 0.360199 0.126608 0.528514 0.070 Uiso 1 1 calc R U . . .
C022 C 0.2351(5) 0.2323(3) 0.4585(4) 0.058(2) Uani 1 1 d . . . . .
H022 H 0.202774 0.259334 0.441238 0.070 Uiso 1 1 calc R U . . .
C023 C 0.4663(5) 0.0834(3) 0.4289(4) 0.0524(18) Uani 1 1 d . . . . .
C024 C 0.3497(6) 0.5823(4) 0.2143(4) 0.070(3) Uani 1 1 d . . . . .
H02A H 0.407716 0.575415 0.192840 0.084 Uiso 1 1 calc R U . . .
H02B H 0.303692 0.561380 0.193265 0.084 Uiso 1 1 calc R U . . .
C025 C 0.6413(5) 0.7253(3) 0.3394(4) 0.0510(18) Uani 1 1 d . . . . .
H02C H 0.680525 0.744797 0.310325 0.061 Uiso 1 1 calc R U . . .
H02D H 0.605564 0.748126 0.366354 0.061 Uiso 1 1 calc R U . . .
C026 C -0.0979(6) 0.6309(3) 0.1478(6) 0.077(3) Uani 1 1 d . . . . .
H026 H -0.158102 0.636144 0.133963 0.092 Uiso 1 1 calc R U . . .
C027 C 0.5134(6) 0.0409(3) 0.4370(4) 0.061(2) Uani 1 1 d . . . . .
H027 H 0.487724 0.010566 0.424046 0.073 Uiso 1 1 calc R U . . .
C028 C 0.8774(5) 0.3475(3) 0.5608(5) 0.068(2) Uani 1 1 d . U . . .
H02E H 0.900971 0.363721 0.521077 0.082 Uiso 1 1 calc R U . . .
H02G H 0.856286 0.373096 0.591396 0.082 Uiso 1 1 calc R U . . .
C029 C 0.2362(3) 0.6505(2) 0.2045(3) 0.076(3) Uani 1 1 d G . . . .
C02A C 0.3253(3) 0.63567(19) 0.2025(3) 0.071(3) Uani 1 1 d G . . . .
C02B C 0.3926(2) 0.6698(2) 0.1913(3) 0.079(3) Uani 1 1 d G . . . .
H02H H 0.453476 0.659673 0.189939 0.094 Uiso 1 1 calc R U . . .
C02J C 0.3708(3) 0.7187(2) 0.1822(3) 0.094(4) Uani 1 1 d G . . . .
H02J H 0.416749 0.742071 0.174523 0.113 Uiso 1 1 calc R U . . .
C02Q C 0.2817(4) 0.73356(18) 0.1842(4) 0.103(5) Uani 1 1 d G . . . .
H02Q H 0.266787 0.767012 0.177904 0.124 Uiso 1 1 calc R U . . .
C02S C 0.2144(3) 0.6994(2) 0.1953(4) 0.105(5) Uani 1 1 d G . . . .
H02S H 0.153551 0.709556 0.196700 0.126 Uiso 1 1 calc R U . . .
C02C C 0.6347(6) 0.0858(3) 0.4845(4) 0.063(2) Uani 1 1 d . . . . .
H02I H 0.693154 0.086724 0.503206 0.076 Uiso 1 1 calc R U . . .
C02D C 0.1959(6) 0.2027(4) 0.5053(5) 0.075(3) Uani 1 1 d . . . . .
H02K H 0.137111 0.209821 0.520318 0.090 Uiso 1 1 calc R U . . .
C02E C 0.0593(6) 0.6345(3) 0.1284(4) 0.064(2) Uani 1 1 d . . . . .
C02G C 0.2409(7) 0.1636(4) 0.5298(5) 0.080(3) Uani 1 1 d . . . . .
H02L H 0.212630 0.143015 0.561046 0.096 Uiso 1 1 calc R U . . .
C02H C 0.5977(7) 0.0422(3) 0.4641(5) 0.071(2) Uani 1 1 d . . . . .
H02M H 0.630917 0.012739 0.468738 0.085 Uiso 1 1 calc R U . . .
C02I C -0.0274(7) 0.6408(3) 0.1064(5) 0.072(3) Uani 1 1 d . . . . .
H02N H -0.038539 0.652040 0.063018 0.086 Uiso 1 1 calc R U . . .
C02K C 0.7992(6) 0.3139(3) 0.5420(5) 0.074(2) Uani 1 1 d . U . . .
C02M C 1.0098(7) 0.3473(4) 0.2474(5) 0.078(3) Uani 1 1 d . . . . .
C02N C 0.9955(8) 0.3065(3) 0.2876(7) 0.093(4) Uani 1 1 d . . . . .
C02O C 0.8835(9) 0.2265(5) 0.5658(6) 0.100(2) Uani 1 1 d . U . . .
H02O H 0.929344 0.203574 0.582934 0.119 Uiso 1 1 calc R U . . .
H02P H 0.834034 0.206171 0.547958 0.119 Uiso 1 1 calc R U . . .
C02P C 1.0616(8) 0.2691(4) 0.2902(7) 0.106(5) Uani 1 1 d . . . . .
H02R H 1.053196 0.242092 0.318863 0.127 Uiso 1 1 calc R U . . .
C02R C 0.7646(7) 0.2897(3) 0.6026(6) 0.095(3) Uani 1 1 d . U . . .
H02T H 0.711407 0.269415 0.592100 0.115 Uiso 1 1 calc R U . . .
H02V H 0.747228 0.314508 0.635536 0.115 Uiso 1 1 calc R U . . .
C02T C 0.9167(8) 0.2932(4) 0.6529(7) 0.114(3) Uani 1 1 d . U . . .
H02W H 0.891293 0.317687 0.683422 0.137 Uiso 1 1 calc R U . . .
H02X H 0.965462 0.275463 0.675907 0.137 Uiso 1 1 calc R U . . .
C02V C 1.1352(9) 0.2710(5) 0.2532(7) 0.111(5) Uani 1 1 d . . . . .
H02Y H 1.178654 0.245659 0.255275 0.134 Uiso 1 1 calc R U . . .
C02W C 1.0870(11) 0.3487(6) 0.2118(5) 0.128(6) Uani 1 1 d . . . . .
C02X C 0.9518(7) 0.3176(4) 0.5935(7) 0.101(3) Uani 1 1 d . U . . .
H02Z H 1.000233 0.340714 0.607550 0.121 Uiso 1 1 calc R U . . .
C02Y C 0.8347(7) 0.2772(4) 0.4900(7) 0.101(3) Uani 1 1 d . U . . .
H02 H 0.787941 0.252329 0.481136 0.122 Uiso 1 1 calc R U . . .
HE H 0.846147 0.294969 0.448570 0.122 Uiso 1 1 calc R U . . .
C032 C 1.1473(11) 0.3110(7) 0.2113(7) 0.140(7) Uani 1 1 d . . . . .
H032 H 1.197296 0.312008 0.182650 0.168 Uiso 1 1 calc R U . . .
C033 C 0.8425(9) 0.2568(4) 0.6301(7) 0.114(3) Uani 1 1 d . U . . .
H033 H 0.822420 0.234499 0.666077 0.137 Uiso 1 1 calc R U . . .
C034 C 0.9909(8) 0.2834(5) 0.5379(8) 0.123(3) Uani 1 1 d . U . . .
H03A H 1.014779 0.303813 0.501872 0.147 Uiso 1 1 calc R U . . .
H03B H 1.040869 0.263739 0.556071 0.147 Uiso 1 1 calc R U . . .
C036 C 0.9221(9) 0.2511(5) 0.5123(8) 0.114(3) Uani 1 1 d . U . . .
H036 H 0.945530 0.228135 0.478249 0.137 Uiso 1 1 calc R U . . .
Cl4 Cl 1.1288(3) 0.40955(19) 0.1737(3) 0.0818(10) Uani 0.5 1 d . . P . .


_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
Cu01 Cu01 2.8419(16) 3_666 ?
Cu01 Cu02 2.6094(12) 3_666 ?
Cu01 Cu03 2.6533(12) . ?
Cu01 Cu06 2.6238(11) . ?
Cu01 Cu06 2.8163(12) 3_666 ?
Cu01 S009 2.1901(16) . ?
Cu01 S00A 2.1778(16) . ?
Cu02 Cu04 2.7475(12) . ?
Cu02 S008 2.2244(16) . ?
Cu02 S009 2.2489(16) 3_666 ?
Cu02 O00I 2.001(4) . ?
Cu03 Cu07 2.6991(13) . ?
Cu03 S008 2.2077(16) . ?
Cu03 S00A 2.2466(17) . ?
Cu03 O00M 1.982(5) . ?
Cu04 S00B 2.1486(17) . ?
Cu04 O00J 1.876(4) . ?
Cu05 Cu06 2.7700(13) . ?
Cu05 S009 2.4193(16) . ?
Cu05 S00A 2.3454(16) 3_666 ?
Cu05 S00B 2.3028(18) 3_666 ?
Cu05 O00L 1.998(4) . ?
Cu06 S008 2.2879(17) . ?
Cu06 S009 2.5343(17) . ?
Cu06 S00A 2.5726(17) 3_666 ?
Cu06 O00K 2.026(4) . ?
Cu07 S00B 2.1512(19) . ?
Cu07 O00N 1.889(5) . ?
S008 C01A 1.856(6) . ?
S009 C00T 1.869(6) . ?
S00A C00U 1.851(6) . ?
S00B C02K 1.848(8) . ?
Cl1 C01Z 1.737(8) . ?
Cl3 C01L 1.744(7) . ?
Cl C023 1.744(8) . ?
Cl2 C02E 1.759(9) . ?
Cl00 C02N 1.623(15) . ?
O00I C00Q 1.239(7) . ?
O00J C00Q 1.276(7) . ?
O00K C00S 1.255(8) . ?
O00L C00S 1.253(8) . ?
O00M C00R 1.233(8) . ?
O00N C00R 1.266(8) . ?
N00P H00P 0.8800 . ?
N00P C014 1.413(9) . ?
N00P C01E 1.388(9) . ?
C00Q C012 1.521(8) . ?
C00R C017 1.520(10) . ?
C00S C024 1.553(9) . ?
C00T C00V 1.516(9) . ?
C00T C00Y 1.535(8) . ?
C00T C01F 1.525(8) . ?
C00U C011 1.525(8) . ?
C00U C019 1.528(9) . ?
C00U C01D 1.516(9) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C01R 1.536(9) . ?
N00W H00W 0.8800 . ?
N00W C01Q 1.383(10) . ?
N00W C029 1.424(8) . ?
C00X H00X 1.0000 . ?
C00X C013 1.526(10) . ?
C00X C01D 1.539(9) . ?
C00X C01P 1.529(11) . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Y C01J 1.552(9) . ?
C00Z H00E 0.9900 . ?
C00Z H00F 0.9900 . ?
C00Z C016 1.549(8) . ?
C00Z C01A 1.530(8) . ?
Cl01 C02W 1.469(15) . ?
Cl01 Cl4 1.101(7) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C015 1.544(9) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C012 C01B 1.512(10) . ?
C013 H01E 0.9900 . ?
C013 H01F 0.9900 . ?
C013 C015 1.526(10) . ?
C014 C01B 1.397(10) . ?
C014 C021 1.394(10) . ?
C015 H015 1.0000 . ?
C015 C01V 1.519(10) . ?
C016 H016 1.0000 . ?
C016 C01C 1.529(10) . ?
C016 C01K 1.522(10) . ?
C017 H01G 0.9900 . ?
C017 H01H 0.9900 . ?
C017 C01W 1.514(8) . ?
C018 H01I 0.9900 . ?
C018 H01J 0.9900 . ?
C018 C01A 1.534(9) . ?
C018 C01M 1.543(9) . ?
C019 H01K 0.9900 . ?
C019 H01L 0.9900 . ?
C019 C01S 1.532(9) . ?
C01A C01H 1.543(9) . ?
C01B C022 1.382(10) . ?
C01C H01M 0.9900 . ?
C01C H01N 0.9900 . ?
C01C C01U 1.545(9) . ?
C01D H01O 0.9900 . ?
C01D H01P 0.9900 . ?
C01E C01Z 1.399(11) . ?
C01E C023 1.395(10) . ?
C01F H01Q 0.9900 . ?
C01F H01R 0.9900 . ?
C01F C01I 1.539(9) . ?
C01G H01S 0.9900 . ?
C01G H01T 0.9900 . ?
C01G C01I 1.519(10) . ?
C01G C01R 1.536(10) . ?
C01H H01U 0.9900 . ?
C01H H01V 0.9900 . ?
C01H C01U 1.536(9) . ?
C01I H01W 1.0000 . ?
C01I C025 1.524(9) . ?
C01J H01X 1.0000 . ?
C01J C01O 1.509(11) . ?
C01J C025 1.537(10) . ?
C01K H01Y 0.9900 . ?
C01K H 0.9900 . ?
C01K C01M 1.534(10) . ?
C01L C01Q 1.387(10) . ?
C01L C01X 1.371(11) . ?
C01M H01Z 1.0000 . ?
C01M C01T 1.521(11) . ?
N01N H01 0.8800 . ?
N01N C02L 1.425(9) . ?
N01N C02M 1.416(11) . ?
C01O H1 0.9900 . ?
C01O HA 0.9900 . ?
C01O C01R 1.538(10) . ?
C01P H2 0.9900 . ?
C01P HB 0.9900 . ?
C01P C01S 1.511(11) . ?
C01Q C02E 1.396(11) . ?
C01R H3 1.0000 . ?
C01S H4 1.0000 . ?
C01S C01V 1.530(10) . ?
C01T H5 0.9900 . ?
C01T HC 0.9900 . ?
C01T C01U 1.528(11) . ?
C01U H6 1.0000 . ?
C01V H7 0.9900 . ?
C01V HD 0.9900 . ?
C01W C02L 1.3900 . ?
C01W C02F 1.3900 . ?
C02L C031 1.3900 . ?
C031 H031 0.9500 . ?
C031 C035 1.3900 . ?
C035 H035 0.9500 . ?
C035 C02U 1.3900 . ?
C02U H02U 0.9500 . ?
C02U C02F 1.3900 . ?
C02F H02F 0.9500 . ?
C01X H8 0.9500 . ?
C01X C026 1.386(14) . ?
C01Z C02C 1.391(11) . ?
C021 H021 0.9500 . ?
C021 C02G 1.393(13) . ?
C022 H022 0.9500 . ?
C022 C02D 1.382(13) . ?
C023 C027 1.368(11) . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C024 C02A 1.522(11) . ?
C025 H02C 0.9900 . ?
C025 H02D 0.9900 . ?
C026 H026 0.9500 . ?
C026 C02I 1.378(15) . ?
C027 H027 0.9500 . ?
C027 C02H 1.371(13) . ?
C028 H02E 0.9900 . ?
C028 H02G 0.9900 . ?
C028 C02K 1.533(11) . ?
C028 C02X 1.527(12) . ?
C029 C02A 1.3900 . ?
C029 C02S 1.3900 . ?
C02A C02B 1.3900 . ?
C02B H02H 0.9500 . ?
C02B C02J 1.3900 . ?
C02J H02J 0.9500 . ?
C02J C02Q 1.3900 . ?
C02Q H02Q 0.9500 . ?
C02Q C02S 1.3900 . ?
C02S H02S 0.9500 . ?
C02C H02I 0.9500 . ?
C02C C02H 1.378(13) . ?
C02D H02K 0.9500 . ?
C02D C02G 1.358(15) . ?
C02E C02I 1.378(12) . ?
C02G H02L 0.9500 . ?
C02H H02M 0.9500 . ?
C02I H02N 0.9500 . ?
C02K C02R 1.495(16) . ?
C02K C02Y 1.553(14) . ?
C02M C02N 1.400(16) . ?
C02M C02W 1.365(18) . ?
C02N C02P 1.423(14) . ?
C02O H02O 0.9900 . ?
C02O H02P 0.9900 . ?
C02O C033 1.669(19) . ?
C02O C036 1.407(19) . ?
C02P H02R 0.9500 . ?
C02P C02V 1.336(19) . ?
C02R H02T 0.9900 . ?
C02R H02V 0.9900 . ?
C02R C033 1.571(14) . ?
C02T H02W 0.9900 . ?
C02T H02X 0.9900 . ?
C02T C02X 1.48(2) . ?
C02T C033 1.559(15) . ?
C02V H02Y 0.9500 . ?
C02V C032 1.40(2) . ?
C02W C032 1.367(17) . ?
C02W Cl4 1.942(19) . ?
C02X H02Z 1.0000 . ?
C02X C034 1.583(17) . ?
C02Y H02 0.9900 . ?
C02Y HE 0.9900 . ?
C02Y C036 1.552(14) . ?
C032 H032 0.9500 . ?
C033 H033 1.0000 . ?
C034 H03A 0.9900 . ?
C034 H03B 0.9900 . ?
C034 C036 1.450(17) . ?
C036 H036 1.0000 . ?

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
Cu02 Cu01 Cu01 101.85(5) 3_666 3_666 ?
Cu02 Cu01 Cu03 163.26(4) 3_666 . ?
Cu02 Cu01 Cu06 84.22(4) 3_666 3_666 ?
Cu02 Cu01 Cu06 109.30(4) 3_666 . ?
Cu03 Cu01 Cu01 94.82(4) . 3_666 ?
Cu03 Cu01 Cu06 104.45(4) . 3_666 ?
Cu06 Cu01 Cu01 55.25(3) 3_666 3_666 ?
Cu06 Cu01 Cu01 61.88(3) . 3_666 ?
Cu06 Cu01 Cu03 79.82(4) . . ?
Cu06 Cu01 Cu06 117.13(3) . 3_666 ?
S009 Cu01 Cu01 102.73(5) . 3_666 ?
S009 Cu01 Cu02 55.05(4) . 3_666 ?
S009 Cu01 Cu03 122.62(5) . . ?
S009 Cu01 Cu06 62.77(5) . . ?
S009 Cu01 Cu06 130.43(5) . 3_666 ?
S00A Cu01 Cu01 93.62(5) . 3_666 ?
S00A Cu01 Cu02 122.27(5) . 3_666 ?
S00A Cu01 Cu03 54.35(5) . . ?
S00A Cu01 Cu06 126.75(5) . . ?
S00A Cu01 Cu06 60.41(5) . 3_666 ?
S00A Cu01 S009 163.64(7) . . ?
Cu01 Cu02 Cu04 138.31(4) 3_666 . ?
S008 Cu02 Cu01 83.33(5) . 3_666 ?
S008 Cu02 Cu04 112.69(5) . . ?
S008 Cu02 S009 117.39(6) . 3_666 ?
S009 Cu02 Cu01 52.96(4) 3_666 3_666 ?
S009 Cu02 Cu04 86.39(5) 3_666 . ?
O00I Cu02 Cu01 127.57(13) . 3_666 ?
O00I Cu02 Cu04 80.92(12) . . ?
O00I Cu02 S008 116.72(13) . . ?
O00I Cu02 S009 125.18(13) . 3_666 ?
Cu01 Cu03 Cu07 144.57(4) . . ?
S008 Cu03 Cu01 86.08(5) . . ?
S008 Cu03 Cu07 102.49(5) . . ?
S008 Cu03 S00A 116.14(6) . . ?
S00A Cu03 Cu01 51.97(4) . . ?
S00A Cu03 Cu07 94.47(5) . . ?
O00M Cu03 Cu01 123.38(13) . . ?
O00M Cu03 Cu07 81.24(13) . . ?
O00M Cu03 S008 121.98(14) . . ?
O00M Cu03 S00A 121.28(14) . . ?
S00B Cu04 Cu02 97.80(5) . . ?
O00J Cu04 Cu02 83.74(13) . . ?
O00J Cu04 S00B 178.20(15) . . ?
S009 Cu05 Cu06 58.00(4) . . ?
S00A Cu05 Cu06 59.70(5) 3_666 . ?
S00A Cu05 S009 93.20(5) 3_666 . ?
S00B Cu05 Cu06 148.97(5) 3_666 . ?
S00B Cu05 S009 99.23(6) 3_666 . ?
S00B Cu05 S00A 105.57(6) 3_666 3_666 ?
O00L Cu05 Cu06 86.83(13) . . ?
O00L Cu05 S009 115.02(13) . . ?
O00L Cu05 S00A 115.02(14) . 3_666 ?
O00L Cu05 S00B 123.66(14) . 3_666 ?
Cu01 Cu06 Cu01 62.87(3) . 3_666 ?
Cu01 Cu06 Cu05 95.60(4) . . ?
Cu05 Cu06 Cu01 94.25(4) . 3_666 ?
S008 Cu06 Cu01 85.19(5) . . ?
S008 Cu06 Cu01 77.64(5) . 3_666 ?
S008 Cu06 Cu05 170.49(6) . . ?
S008 Cu06 S009 130.89(6) . . ?
S008 Cu06 S00A 118.65(6) . 3_666 ?
S009 Cu06 Cu01 95.07(4) . 3_666 ?
S009 Cu06 Cu01 50.21(4) . . ?
S009 Cu06 Cu05 54.05(4) . . ?
S009 Cu06 S00A 85.36(5) . 3_666 ?
S00A Cu06 Cu01 90.42(4) 3_666 . ?
S00A Cu06 Cu01 47.41(4) 3_666 3_666 ?
S00A Cu06 Cu05 51.92(4) 3_666 . ?
O00K Cu06 Cu01 153.23(13) . 3_666 ?
O00K Cu06 Cu01 142.51(14) . . ?
O00K Cu06 Cu05 77.47(13) . . ?
O00K Cu06 S008 107.57(14) . . ?
O00K Cu06 S009 100.14(14) . . ?
O00K Cu06 S00A 111.88(14) . 3_666 ?
S00B Cu07 Cu03 101.74(6) . . ?
O00N Cu07 Cu03 83.74(15) . . ?
O00N Cu07 S00B 173.85(16) . . ?
Cu02 S008 Cu06 107.60(7) . . ?
Cu03 S008 Cu02 108.75(6) . . ?
Cu03 S008 Cu06 97.71(6) . . ?
C01A S008 Cu02 111.21(19) . . ?
C01A S008 Cu03 115.5(2) . . ?
C01A S008 Cu06 115.1(2) . . ?
Cu01 S009 Cu02 71.99(5) . 3_666 ?
Cu01 S009 Cu05 120.18(7) . . ?
Cu01 S009 Cu06 67.01(5) . . ?
Cu02 S009 Cu05 107.62(6) 3_666 . ?
Cu02 S009 Cu06 126.24(6) 3_666 . ?
Cu05 S009 Cu06 67.95(5) . . ?
C00T S009 Cu01 110.45(19) . . ?
C00T S009 Cu02 114.58(19) . 3_666 ?
C00T S009 Cu05 121.47(19) . . ?
C00T S009 Cu06 111.4(2) . . ?
Cu01 S00A Cu03 73.68(5) . . ?
Cu01 S00A Cu05 129.65(7) . 3_666 ?
Cu01 S00A Cu06 72.18(5) . 3_666 ?
Cu03 S00A Cu05 107.73(6) . 3_666 ?
Cu03 S00A Cu06 127.50(6) . 3_666 ?
Cu05 S00A Cu06 68.38(5) 3_666 3_666 ?
C00U S00A Cu01 106.66(19) . . ?
C00U S00A Cu03 116.3(2) . . ?
C00U S00A Cu05 115.82(19) . 3_666 ?
C00U S00A Cu06 111.0(2) . 3_666 ?
Cu04 S00B Cu05 109.04(7) . 3_666 ?
Cu04 S00B Cu07 105.81(7) . . ?
Cu07 S00B Cu05 108.82(7) . 3_666 ?
C02K S00B Cu04 113.7(3) . . ?
C02K S00B Cu05 110.7(3) . 3_666 ?
C02K S00B Cu07 108.6(4) . . ?
C00Q O00I Cu02 123.9(4) . . ?
C00Q O00J Cu04 125.9(4) . . ?
C00S O00K Cu06 128.3(4) . . ?
C00S O00L Cu05 117.0(4) . . ?
C00R O00M Cu03 122.6(4) . . ?
C00R O00N Cu07 123.6(5) . . ?
C014 N00P H00P 118.1 . . ?
C01E N00P H00P 118.1 . . ?
C01E N00P C014 123.8(6) . . ?
O00I C00Q O00J 125.3(6) . . ?
O00I C00Q C012 118.2(6) . . ?
O00J C00Q C012 116.4(5) . . ?
O00M C00R O00N 126.0(6) . . ?
O00M C00R C017 117.7(6) . . ?
O00N C00R C017 116.2(6) . . ?
O00K C00S C024 115.9(6) . . ?
O00L C00S O00K 127.1(6) . . ?
O00L C00S C024 116.9(6) . . ?
C00V C00T S009 109.5(4) . . ?
C00V C00T C00Y 110.0(5) . . ?
C00V C00T C01F 111.0(5) . . ?
C00Y C00T S009 108.0(4) . . ?
C01F C00T S009 110.0(4) . . ?
C01F C00T C00Y 108.3(5) . . ?
C011 C00U S00A 108.4(4) . . ?
C011 C00U C019 110.0(5) . . ?
C019 C00U S00A 108.6(4) . . ?
C01D C00U S00A 110.4(4) . . ?
C01D C00U C011 109.1(5) . . ?
C01D C00U C019 110.3(5) . . ?
C00T C00V H00A 109.8 . . ?
C00T C00V H00B 109.8 . . ?
C00T C00V C01R 109.5(5) . . ?
H00A C00V H00B 108.2 . . ?
C01R C00V H00A 109.8 . . ?
C01R C00V H00B 109.8 . . ?
C01Q N00W H00W 118.1 . . ?
C01Q N00W C029 123.7(6) . . ?
C029 N00W H00W 118.1 . . ?
C013 C00X H00X 109.7 . . ?
C013 C00X C01D 108.6(6) . . ?
C013 C00X C01P 110.3(6) . . ?
C01D C00X H00X 109.7 . . ?
C01P C00X H00X 109.7 . . ?
C01P C00X C01D 109.0(6) . . ?
C00T C00Y H00C 110.0 . . ?
C00T C00Y H00D 110.0 . . ?
C00T C00Y C01J 108.4(5) . . ?
H00C C00Y H00D 108.4 . . ?
C01J C00Y H00C 110.0 . . ?
C01J C00Y H00D 110.0 . . ?
H00E C00Z H00F 108.3 . . ?
C016 C00Z H00E 109.9 . . ?
C016 C00Z H00F 109.9 . . ?
C01A C00Z H00E 109.9 . . ?
C01A C00Z H00F 109.9 . . ?
C01A C00Z C016 109.0(5) . . ?
Cl4 Cl01 C02W 97.1(9) . . ?
C00U C011 H01A 110.0 . . ?
C00U C011 H01B 110.0 . . ?
C00U C011 C015 108.4(5) . . ?
H01A C011 H01B 108.4 . . ?
C015 C011 H01A 110.0 . . ?
C015 C011 H01B 110.0 . . ?
C00Q C012 H01C 109.0 . . ?
C00Q C012 H01D 109.0 . . ?
H01C C012 H01D 107.8 . . ?
C01B C012 C00Q 113.0(5) . . ?
C01B C012 H01C 109.0 . . ?
C01B C012 H01D 109.0 . . ?
C00X C013 H01E 109.9 . . ?
C00X C013 H01F 109.9 . . ?
C00X C013 C015 109.0(6) . . ?
H01E C013 H01F 108.3 . . ?
C015 C013 H01E 109.9 . . ?
C015 C013 H01F 109.9 . . ?
C01B C014 N00P 118.7(6) . . ?
C021 C014 N00P 120.8(7) . . ?
C021 C014 C01B 120.5(7) . . ?
C011 C015 H015 109.3 . . ?
C013 C015 C011 109.6(5) . . ?
C013 C015 H015 109.3 . . ?
C01V C015 C011 109.2(6) . . ?
C01V C015 C013 110.2(6) . . ?
C01V C015 H015 109.3 . . ?
C00Z C016 H016 109.4 . . ?
C01C C016 C00Z 109.4(5) . . ?
C01C C016 H016 109.4 . . ?
C01K C016 C00Z 109.9(5) . . ?
C01K C016 H016 109.4 . . ?
C01K C016 C01C 109.3(6) . . ?
C00R C017 H01G 108.4 . . ?
C00R C017 H01H 108.4 . . ?
H01G C017 H01H 107.5 . . ?
C01W C017 C00R 115.6(5) . . ?
C01W C017 H01G 108.4 . . ?
C01W C017 H01H 108.4 . . ?
H01I C018 H01J 108.3 . . ?
C01A C018 H01I 109.9 . . ?
C01A C018 H01J 109.9 . . ?
C01A C018 C01M 109.0(5) . . ?
C01M C018 H01I 109.9 . . ?
C01M C018 H01J 109.9 . . ?
C00U C019 H01K 109.8 . . ?
C00U C019 H01L 109.8 . . ?
C00U C019 C01S 109.2(5) . . ?
H01K C019 H01L 108.3 . . ?
C01S C019 H01K 109.8 . . ?
C01S C019 H01L 109.8 . . ?
C00Z C01A S008 110.1(4) . . ?
C00Z C01A C018 110.2(5) . . ?
C00Z C01A C01H 109.2(5) . . ?
C018 C01A S008 108.2(4) . . ?
C018 C01A C01H 110.0(5) . . ?
C01H C01A S008 109.2(4) . . ?
C014 C01B C012 120.8(6) . . ?
C022 C01B C012 120.4(7) . . ?
C022 C01B C014 118.8(7) . . ?
C016 C01C H01M 109.9 . . ?
C016 C01C H01N 109.9 . . ?
C016 C01C C01U 108.9(5) . . ?
H01M C01C H01N 108.3 . . ?
C01U C01C H01M 109.9 . . ?
C01U C01C H01N 109.9 . . ?
C00U C01D C00X 109.7(5) . . ?
C00U C01D H01O 109.7 . . ?
C00U C01D H01P 109.7 . . ?
C00X C01D H01O 109.7 . . ?
C00X C01D H01P 109.7 . . ?
H01O C01D H01P 108.2 . . ?
N00P C01E C01Z 120.6(6) . . ?
N00P C01E C023 123.6(7) . . ?
C023 C01E C01Z 115.5(6) . . ?
C00T C01F H01Q 109.8 . . ?
C00T C01F H01R 109.8 . . ?
C00T C01F C01I 109.5(5) . . ?
H01Q C01F H01R 108.2 . . ?
C01I C01F H01Q 109.8 . . ?
C01I C01F H01R 109.8 . . ?
H01S C01G H01T 108.3 . . ?
C01I C01G H01S 109.8 . . ?
C01I C01G H01T 109.8 . . ?
C01I C01G C01R 109.2(5) . . ?
C01R C01G H01S 109.8 . . ?
C01R C01G H01T 109.8 . . ?
C01A C01H H01U 110.0 . . ?
C01A C01H H01V 110.0 . . ?
H01U C01H H01V 108.4 . . ?
C01U C01H C01A 108.5(6) . . ?
C01U C01H H01U 110.0 . . ?
C01U C01H H01V 110.0 . . ?
C01F C01I H01W 109.3 . . ?
C01G C01I C01F 109.9(5) . . ?
C01G C01I H01W 109.3 . . ?
C01G C01I C025 111.0(6) . . ?
C025 C01I C01F 108.0(6) . . ?
C025 C01I H01W 109.3 . . ?
C00Y C01J H01X 109.5 . . ?
C01O C01J C00Y 109.4(6) . . ?
C01O C01J H01X 109.5 . . ?
C01O C01J C025 109.6(6) . . ?
C025 C01J C00Y 109.3(6) . . ?
C025 C01J H01X 109.5 . . ?
C016 C01K H01Y 109.7 . . ?
C016 C01K H 109.7 . . ?
C016 C01K C01M 109.9(6) . . ?
H01Y C01K H 108.2 . . ?
C01M C01K H01Y 109.7 . . ?
C01M C01K H 109.7 . . ?
C01Q C01L Cl3 117.7(5) . . ?
C01X C01L Cl3 119.1(6) . . ?
C01X C01L C01Q 123.2(7) . . ?
C018 C01M H01Z 109.5 . . ?
C01K C01M C018 109.3(5) . . ?
C01K C01M H01Z 109.5 . . ?
C01T C01M C018 109.8(6) . . ?
C01T C01M C01K 109.2(6) . . ?
C01T C01M H01Z 109.5 . . ?
C02L N01N H01 116.3 . . ?
C02M N01N H01 116.3 . . ?
C02M N01N C02L 127.4(8) . . ?
C01J C01O H1 109.6 . . ?
C01J C01O HA 109.6 . . ?
C01J C01O C01R 110.3(6) . . ?
H1 C01O HA 108.1 . . ?
C01R C01O H1 109.6 . . ?
C01R C01O HA 109.6 . . ?
C00X C01P H2 109.7 . . ?
C00X C01P HB 109.7 . . ?
H2 C01P HB 108.2 . . ?
C01S C01P C00X 110.0(6) . . ?
C01S C01P H2 109.7 . . ?
C01S C01P HB 109.7 . . ?
N00W C01Q C01L 121.7(7) . . ?
N00W C01Q C02E 123.8(7) . . ?
C01L C01Q C02E 114.4(7) . . ?
C00V C01R C01G 109.0(5) . . ?
C00V C01R C01O 108.9(5) . . ?
C00V C01R H3 109.7 . . ?
C01G C01R C01O 109.7(6) . . ?
C01G C01R H3 109.7 . . ?
C01O C01R H3 109.7 . . ?
C019 C01S H4 109.6 . . ?
C01P C01S C019 109.6(6) . . ?
C01P C01S H4 109.6 . . ?
C01P C01S C01V 110.1(6) . . ?
C01V C01S C019 108.2(6) . . ?
C01V C01S H4 109.6 . . ?
C01M C01T H5 109.7 . . ?
C01M C01T HC 109.7 . . ?
C01M C01T C01U 109.7(5) . . ?
H5 C01T HC 108.2 . . ?
C01U C01T H5 109.7 . . ?
C01U C01T HC 109.7 . . ?
C01C C01U H6 109.2 . . ?
C01H C01U C01C 109.7(5) . . ?
C01H C01U H6 109.2 . . ?
C01T C01U C01C 108.9(7) . . ?
C01T C01U C01H 110.5(6) . . ?
C01T C01U H6 109.2 . . ?
C015 C01V C01S 109.9(6) . . ?
C015 C01V H7 109.7 . . ?
C015 C01V HD 109.7 . . ?
C01S C01V H7 109.7 . . ?
C01S C01V HD 109.7 . . ?
H7 C01V HD 108.2 . . ?
C02L C01W C017 120.7(4) . . ?
C02L C01W C02F 120.0 . . ?
C02F C01W C017 119.1(4) . . ?
C01W C02L N01N 118.5(5) . . ?
C031 C02L N01N 121.3(5) . . ?
C031 C02L C01W 120.0 . . ?
C02L C031 H031 120.0 . . ?
C02L C031 C035 120.0 . . ?
C035 C031 H031 120.0 . . ?
C031 C035 H035 120.0 . . ?
C031 C035 C02U 120.0 . . ?
C02U C035 H035 120.0 . . ?
C035 C02U H02U 120.0 . . ?
C02F C02U C035 120.0 . . ?
C02F C02U H02U 120.0 . . ?
C01W C02F H02F 120.0 . . ?
C02U C02F C01W 120.0 . . ?
C02U C02F H02F 120.0 . . ?
C01L C01X H8 119.8 . . ?
C01L C01X C026 120.4(8) . . ?
C026 C01X H8 119.8 . . ?
C01E C01Z Cl1 119.0(5) . . ?
C02C C01Z Cl1 118.3(6) . . ?
C02C C01Z C01E 122.6(7) . . ?
C014 C021 H021 120.6 . . ?
C02G C021 C014 118.7(9) . . ?
C02G C021 H021 120.6 . . ?
C01B C022 H022 119.6 . . ?
C02D C022 C01B 120.7(9) . . ?
C02D C022 H022 119.6 . . ?
C01E C023 Cl 119.9(6) . . ?
C027 C023 Cl 117.3(6) . . ?
C027 C023 C01E 122.8(8) . . ?
C00S C024 H02A 108.8 . . ?
C00S C024 H02B 108.8 . . ?
H02A C024 H02B 107.7 . . ?
C02A C024 C00S 113.8(7) . . ?
C02A C024 H02A 108.8 . . ?
C02A C024 H02B 108.8 . . ?
C01I C025 C01J 109.3(6) . . ?
C01I C025 H02C 109.8 . . ?
C01I C025 H02D 109.8 . . ?
C01J C025 H02C 109.8 . . ?
C01J C025 H02D 109.8 . . ?
H02C C025 H02D 108.3 . . ?
C01X C026 H026 120.8 . . ?
C02I C026 C01X 118.4(8) . . ?
C02I C026 H026 120.8 . . ?
C023 C027 H027 120.1 . . ?
C023 C027 C02H 119.8(8) . . ?
C02H C027 H027 120.1 . . ?
H02E C028 H02G 108.2 . . ?
C02K C028 H02E 109.7 . . ?
C02K C028 H02G 109.7 . . ?
C02X C028 H02E 109.7 . . ?
C02X C028 H02G 109.7 . . ?
C02X C028 C02K 109.8(8) . . ?
C02A C029 N00W 119.2(4) . . ?
C02A C029 C02S 120.0 . . ?
C02S C029 N00W 120.8(4) . . ?
C029 C02A C024 120.1(5) . . ?
C029 C02A C02B 120.0 . . ?
C02B C02A C024 119.8(5) . . ?
C02A C02B H02H 120.0 . . ?
C02A C02B C02J 120.0 . . ?
C02J C02B H02H 120.0 . . ?
C02B C02J H02J 120.0 . . ?
C02Q C02J C02B 120.0 . . ?
C02Q C02J H02J 120.0 . . ?
C02J C02Q H02Q 120.0 . . ?
C02J C02Q C02S 120.0 . . ?
C02S C02Q H02Q 120.0 . . ?
C029 C02S H02S 120.0 . . ?
C02Q C02S C029 120.0 . . ?
C02Q C02S H02S 120.0 . . ?
C01Z C02C H02I 120.7 . . ?
C02H C02C C01Z 118.6(8) . . ?
C02H C02C H02I 120.7 . . ?
C022 C02D H02K 119.9 . . ?
C02G C02D C022 120.3(8) . . ?
C02G C02D H02K 119.9 . . ?
C01Q C02E Cl2 118.7(6) . . ?
C02I C02E Cl2 117.6(7) . . ?
C02I C02E C01Q 123.6(9) . . ?
C021 C02G H02L 119.5 . . ?
C02D C02G C021 120.9(9) . . ?
C02D C02G H02L 119.5 . . ?
C027 C02H C02C 120.6(8) . . ?
C027 C02H H02M 119.7 . . ?
C02C C02H H02M 119.7 . . ?
C026 C02I H02N 120.2 . . ?
C02E C02I C026 119.7(8) . . ?
C02E C02I H02N 120.2 . . ?
C028 C02K S00B 107.5(5) . . ?
C028 C02K C02Y 107.2(9) . . ?
C02R C02K S00B 110.3(7) . . ?
C02R C02K C028 108.9(8) . . ?
C02R C02K C02Y 113.5(9) . . ?
C02Y C02K S00B 109.3(6) . . ?
C02N C02M N01N 117.3(10) . . ?
C02W C02M N01N 124.8(12) . . ?
C02W C02M C02N 117.6(10) . . ?
C02M C02N Cl00 120.9(8) . . ?
C02M C02N C02P 119.2(13) . . ?
C02P C02N Cl00 119.7(11) . . ?
H02O C02O H02P 106.7 . . ?
C033 C02O H02O 106.9 . . ?
C033 C02O H02P 106.9 . . ?
C036 C02O H02O 106.9 . . ?
C036 C02O H02P 106.9 . . ?
C036 C02O C033 121.5(11) . . ?
C02N C02P H02R 119.3 . . ?
C02V C02P C02N 121.5(14) . . ?
C02V C02P H02R 119.3 . . ?
C02K C02R H02T 110.4 . . ?
C02K C02R H02V 110.4 . . ?
C02K C02R C033 106.8(11) . . ?
H02T C02R H02V 108.6 . . ?
C033 C02R H02T 110.4 . . ?
C033 C02R H02V 110.4 . . ?
H02W C02T H02X 108.5 . . ?
C02X C02T H02W 110.2 . . ?
C02X C02T H02X 110.2 . . ?
C02X C02T C033 107.3(10) . . ?
C033 C02T H02W 110.2 . . ?
C033 C02T H02X 110.2 . . ?
C02P C02V H02Y 120.5 . . ?
C02P C02V C032 118.9(11) . . ?
C032 C02V H02Y 120.5 . . ?
Cl01 C02W Cl4 34.2(5) . . ?
C02M C02W Cl01 112.0(9) . . ?
C02M C02W C032 122.7(16) . . ?
C02M C02W Cl4 120.6(9) . . ?
C032 C02W Cl01 120.5(12) . . ?
C032 C02W Cl4 115.5(14) . . ?
C028 C02X H02Z 108.0 . . ?
C028 C02X C034 105.8(9) . . ?
C02T C02X C028 109.8(10) . . ?
C02T C02X H02Z 108.0 . . ?
C02T C02X C034 116.8(11) . . ?
C034 C02X H02Z 108.0 . . ?
C02K C02Y H02 109.0 . . ?
C02K C02Y HE 109.0 . . ?
H02 C02Y HE 107.8 . . ?
C036 C02Y C02K 112.7(9) . . ?
C036 C02Y H02 109.0 . . ?
C036 C02Y HE 109.0 . . ?
C02V C032 H032 120.1 . . ?
C02W C032 C02V 119.8(15) . . ?
C02W C032 H032 120.1 . . ?
C02O C033 H033 112.7 . . ?
C02R C033 C02O 106.1(10) . . ?
C02R C033 H033 112.7 . . ?
C02T C033 C02O 106.9(12) . . ?
C02T C033 C02R 105.2(9) . . ?
C02T C033 H033 112.7 . . ?
C02X C034 H03A 109.5 . . ?
C02X C034 H03B 109.5 . . ?
H03A C034 H03B 108.1 . . ?
C036 C034 C02X 110.8(12) . . ?
C036 C034 H03A 109.5 . . ?
C036 C034 H03B 109.5 . . ?
C02O C036 C02Y 95.8(12) . . ?
C02O C036 C034 107.8(13) . . ?
C02O C036 H036 112.5 . . ?
C02Y C036 H036 112.5 . . ?
C034 C036 C02Y 114.6(10) . . ?
C034 C036 H036 112.5 . . ?
Cl01 Cl4 C02W 48.7(5) . . ?

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
Cu01 S009 C00T C00V 43.2(4) . . . . ?
Cu01 S009 C00T C00Y 163.0(4) . . . . ?
Cu01 S009 C00T C01F -79.0(4) . . . . ?
Cu01 S00A C00U C011 -169.5(4) . . . . ?
Cu01 S00A C00U C019 71.0(4) . . . . ?
Cu01 S00A C00U C01D -50.1(5) . . . . ?
Cu02 Cu04 O00J C00Q 4.8(5) . . . . ?
Cu02 S008 C01A C00Z -176.5(4) . . . . ?
Cu02 S008 C01A C018 -56.1(4) . . . . ?
Cu02 S008 C01A C01H 63.6(4) . . . . ?
Cu02 S009 C00T C00V 122.2(4) 3_666 . . . ?
Cu02 S009 C00T C00Y -118.1(4) 3_666 . . . ?
Cu02 S009 C00T C01F -0.1(5) 3_666 . . . ?
Cu02 O00I C00Q O00J -2.8(8) . . . . ?
Cu02 O00I C00Q C012 177.3(4) . . . . ?
Cu03 Cu07 O00N C00R 13.5(5) . . . . ?
Cu03 S008 C01A C00Z -52.0(5) . . . . ?
Cu03 S008 C01A C018 68.5(4) . . . . ?
Cu03 S008 C01A C01H -171.8(3) . . . . ?
Cu03 S00A C00U C011 -89.9(4) . . . . ?
Cu03 S00A C00U C019 150.7(4) . . . . ?
Cu03 S00A C00U C01D 29.6(5) . . . . ?
Cu03 O00M C00R O00N -9.5(9) . . . . ?
Cu03 O00M C00R C017 170.5(4) . . . . ?
Cu04 S00B C02K C028 175.6(6) . . . . ?
Cu04 S00B C02K C02R -65.8(7) . . . . ?
Cu04 S00B C02K C02Y 59.6(9) . . . . ?
Cu04 O00J C00Q O00I -2.9(9) . . . . ?
Cu04 O00J C00Q C012 177.0(4) . . . . ?
Cu05 S009 C00T C00V -105.8(4) . . . . ?
Cu05 S009 C00T C00Y 14.0(5) . . . . ?
Cu05 S009 C00T C01F 132.0(4) . . . . ?
Cu05 S00A C00U C011 38.2(5) 3_666 . . . ?
Cu05 S00A C00U C019 -81.2(4) 3_666 . . . ?
Cu05 S00A C00U C01D 157.7(4) 3_666 . . . ?
Cu05 S00B C02K C028 -61.3(8) 3_666 . . . ?
Cu05 S00B C02K C02R 57.3(6) 3_666 . . . ?
Cu05 S00B C02K C02Y -177.3(7) 3_666 . . . ?
Cu05 O00L C00S O00K 20.1(9) . . . . ?
Cu05 O00L C00S C024 -159.8(6) . . . . ?
Cu06 S008 C01A C00Z 60.8(5) . . . . ?
Cu06 S008 C01A C018 -178.8(3) . . . . ?
Cu06 S008 C01A C01H -59.1(4) . . . . ?
Cu06 S009 C00T C00V -29.2(4) . . . . ?
Cu06 S009 C00T C00Y 90.6(4) . . . . ?
Cu06 S009 C00T C01F -151.4(4) . . . . ?
Cu06 S00A C00U C011 113.6(4) 3_666 . . . ?
Cu06 S00A C00U C019 -5.9(5) 3_666 . . . ?
Cu06 S00A C00U C01D -126.9(4) 3_666 . . . ?
Cu06 O00K C00S O00L -7.4(10) . . . . ?
Cu06 O00K C00S C024 172.6(5) . . . . ?
Cu07 S00B C02K C028 58.1(8) . . . . ?
Cu07 S00B C02K C02R 176.7(5) . . . . ?
Cu07 S00B C02K C02Y -57.9(8) . . . . ?
Cu07 O00N C00R O00M -7.1(9) . . . . ?
Cu07 O00N C00R C017 172.8(4) . . . . ?
S008 C01A C01H C01U -178.3(4) . . . . ?
S009 C00T C00V C01R 179.5(4) . . . . ?
S009 C00T C00Y C01J -179.8(5) . . . . ?
S009 C00T C01F C01I 179.0(4) . . . . ?
S00A C00U C011 C015 -178.9(4) . . . . ?
S00A C00U C019 C01S 179.8(4) . . . . ?
S00A C00U C01D C00X 179.2(5) . . . . ?
S00B C02K C02R C033 178.6(7) . . . . ?
S00B C02K C02Y C036 167.7(10) . . . . ?
Cl1 C01Z C02C C02H 179.1(7) . . . . ?
Cl3 C01L C01Q N00W -4.1(11) . . . . ?
Cl3 C01L C01Q C02E 173.0(6) . . . . ?
Cl3 C01L C01X C026 -176.7(7) . . . . ?
Cl C023 C027 C02H 176.2(7) . . . . ?
Cl2 C02E C02I C026 175.7(7) . . . . ?
Cl00 C02N C02P C02V -178.1(9) . . . . ?
O00I C00Q C012 C01B -109.7(7) . . . . ?
O00J C00Q C012 C01B 70.4(7) . . . . ?
O00K C00S C024 C02A -146.0(6) . . . . ?
O00L C00S C024 C02A 34.0(10) . . . . ?
O00M C00R C017 C01W -115.6(7) . . . . ?
O00N C00R C017 C01W 64.4(8) . . . . ?
N00P C014 C01B C012 0.2(9) . . . . ?
N00P C014 C01B C022 178.6(6) . . . . ?
N00P C014 C021 C02G -177.5(7) . . . . ?
N00P C01E C01Z Cl1 5.4(9) . . . . ?
N00P C01E C01Z C02C -175.1(7) . . . . ?
N00P C01E C023 Cl -2.4(10) . . . . ?
N00P C01E C023 C027 176.5(7) . . . . ?
C00Q C012 C01B C014 -80.2(8) . . . . ?
C00Q C012 C01B C022 101.4(7) . . . . ?
C00R C017 C01W C02L -82.1(7) . . . . ?
C00R C017 C01W C02F 103.0(6) . . . . ?
C00S C024 C02A C029 -83.0(7) . . . . ?
C00S C024 C02A C02B 95.4(7) . . . . ?
C00T C00V C01R C01G 60.1(7) . . . . ?
C00T C00V C01R C01O -59.6(7) . . . . ?
C00T C00Y C01J C01O 59.7(7) . . . . ?
C00T C00Y C01J C025 -60.3(7) . . . . ?
C00T C01F C01I C01G -58.3(7) . . . . ?
C00T C01F C01I C025 62.9(7) . . . . ?
C00U C011 C015 C013 -60.8(7) . . . . ?
C00U C011 C015 C01V 60.0(7) . . . . ?
C00U C019 C01S C01P 59.5(7) . . . . ?
C00U C019 C01S C01V -60.5(7) . . . . ?
C00V C00T C00Y C01J -60.3(7) . . . . ?
C00V C00T C01F C01I 57.7(6) . . . . ?
N00W C01Q C02E Cl2 5.1(12) . . . . ?
N00W C01Q C02E C02I -177.5(9) . . . . ?
N00W C029 C02A C024 -2.5(7) . . . . ?
N00W C029 C02A C02B 179.1(7) . . . . ?
N00W C029 C02S C02Q -179.1(7) . . . . ?
C00X C013 C015 C011 61.0(7) . . . . ?
C00X C013 C015 C01V -59.2(7) . . . . ?
C00X C01P C01S C019 -60.7(7) . . . . ?
C00X C01P C01S C01V 58.2(7) . . . . ?
C00Y C00T C00V C01R 60.9(6) . . . . ?
C00Y C00T C01F C01I -63.2(7) . . . . ?
C00Y C01J C01O C01R -60.2(7) . . . . ?
C00Y C01J C025 C01I 60.7(8) . . . . ?
C00Z C016 C01C C01U -60.0(7) . . . . ?
C00Z C016 C01K C01M 59.8(7) . . . . ?
C00Z C01A C01H C01U 61.4(7) . . . . ?
Cl01 C02W C032 C02V -159.9(13) . . . . ?
C011 C00U C019 C01S 61.3(7) . . . . ?
C011 C00U C01D C00X -61.7(7) . . . . ?
C011 C015 C01V C01S -61.2(7) . . . . ?
C012 C01B C022 C02D 178.8(7) . . . . ?
C013 C00X C01D C00U 61.2(8) . . . . ?
C013 C00X C01P C01S -59.0(7) . . . . ?
C013 C015 C01V C01S 59.2(7) . . . . ?
C014 N00P C01E C01Z -126.2(7) . . . . ?
C014 N00P C01E C023 59.8(9) . . . . ?
C014 C01B C022 C02D 0.4(10) . . . . ?
C014 C021 C02G C02D -2.5(13) . . . . ?
C016 C00Z C01A S008 178.8(4) . . . . ?
C016 C00Z C01A C018 59.5(6) . . . . ?
C016 C00Z C01A C01H -61.4(7) . . . . ?
C016 C01C C01U C01H 60.5(8) . . . . ?
C016 C01C C01U C01T -60.5(7) . . . . ?
C016 C01K C01M C018 -60.2(7) . . . . ?
C016 C01K C01M C01T 60.0(7) . . . . ?
C017 C01W C02L N01N 10.0(8) . . . . ?
C017 C01W C02L C031 -174.9(6) . . . . ?
C017 C01W C02F C02U 174.9(6) . . . . ?
C018 C01A C01H C01U -59.7(7) . . . . ?
C018 C01M C01T C01U 59.6(7) . . . . ?
C019 C00U C011 C015 -60.3(7) . . . . ?
C019 C00U C01D C00X 59.2(7) . . . . ?
C019 C01S C01V C015 61.2(8) . . . . ?
C01A C00Z C016 C01C 61.0(7) . . . . ?
C01A C00Z C016 C01K -59.1(7) . . . . ?
C01A C018 C01M C01K 59.9(8) . . . . ?
C01A C018 C01M C01T -59.8(7) . . . . ?
C01A C01H C01U C01C -60.8(7) . . . . ?
C01A C01H C01U C01T 59.4(7) . . . . ?
C01B C014 C021 C02G 2.2(11) . . . . ?
C01B C022 C02D C02G -0.7(12) . . . . ?
C01C C016 C01K C01M -60.3(7) . . . . ?
C01D C00U C011 C015 60.9(7) . . . . ?
C01D C00U C019 C01S -59.1(7) . . . . ?
C01D C00X C013 C015 -60.4(8) . . . . ?
C01D C00X C01P C01S 60.1(7) . . . . ?
C01E N00P C014 C01B -165.9(6) . . . . ?
C01E N00P C014 C021 13.8(10) . . . . ?
C01E C01Z C02C C02H -0.4(12) . . . . ?
C01E C023 C027 C02H -2.6(13) . . . . ?
C01F C00T C00V C01R -58.9(6) . . . . ?
C01F C00T C00Y C01J 61.2(7) . . . . ?
C01F C01I C025 C01J -61.2(8) . . . . ?
C01G C01I C025 C01J 59.4(7) . . . . ?
C01I C01G C01R C00V -61.2(7) . . . . ?
C01I C01G C01R C01O 58.0(7) . . . . ?
C01J C01O C01R C00V 59.9(7) . . . . ?
C01J C01O C01R C01G -59.3(7) . . . . ?
C01K C016 C01C C01U 60.4(7) . . . . ?
C01K C01M C01T C01U -60.2(7) . . . . ?
C01L C01Q C02E Cl2 -172.0(6) . . . . ?
C01L C01Q C02E C02I 5.5(13) . . . . ?
C01L C01X C026 C02I 2.4(13) . . . . ?
C01M C018 C01A S008 179.3(4) . . . . ?
C01M C018 C01A C00Z -60.3(7) . . . . ?
C01M C018 C01A C01H 60.1(7) . . . . ?
C01M C01T C01U C01C 60.7(7) . . . . ?
C01M C01T C01U C01H -59.9(7) . . . . ?
N01N C02L C031 C035 175.0(8) . . . . ?
N01N C02M C02N Cl00 2.5(12) . . . . ?
N01N C02M C02N C02P -172.9(8) . . . . ?
N01N C02M C02W Cl01 -27.5(15) . . . . ?
N01N C02M C02W C032 176.7(11) . . . . ?
N01N C02M C02W Cl4 9.6(14) . . . . ?
C01O C01J C025 C01I -59.2(7) . . . . ?
C01P C00X C013 C015 58.9(7) . . . . ?
C01P C00X C01D C00U -59.0(7) . . . . ?
C01P C01S C01V C015 -58.6(8) . . . . ?
C01Q N00W C029 C02A -152.0(7) . . . . ?
C01Q N00W C029 C02S 27.1(11) . . . . ?
C01Q C01L C01X C026 1.7(13) . . . . ?
C01Q C02E C02I C026 -1.8(14) . . . . ?
C01R C01G C01I C01F 60.5(7) . . . . ?
C01R C01G C01I C025 -58.9(7) . . . . ?
C01W C02L C031 C035 0.0 . . . . ?
C02L N01N C02M C02N -136.3(9) . . . . ?
C02L N01N C02M C02W 50.7(14) . . . . ?
C02L C01W C02F C02U 0.0 . . . . ?
C02L C031 C035 C02U 0.0 . . . . ?
C031 C035 C02U C02F 0.0 . . . . ?
C035 C02U C02F C01W 0.0 . . . . ?
C02F C01W C02L N01N -175.2(7) . . . . ?
C02F C01W C02L C031 0.0 . . . . ?
C01X C01L C01Q N00W 177.5(8) . . . . ?
C01X C01L C01Q C02E -5.4(11) . . . . ?
C01X C026 C02I C02E -2.3(14) . . . . ?
C01Z C01E C023 Cl -176.7(5) . . . . ?
C01Z C01E C023 C027 2.2(11) . . . . ?
C01Z C02C C02H C027 0.0(13) . . . . ?
C021 C014 C01B C012 -179.6(6) . . . . ?
C021 C014 C01B C022 -1.2(10) . . . . ?
C022 C02D C02G C021 1.8(14) . . . . ?
C023 C01E C01Z Cl1 179.9(5) . . . . ?
C023 C01E C01Z C02C -0.6(11) . . . . ?
C023 C027 C02H C02C 1.5(13) . . . . ?
C024 C02A C02B C02J -178.4(6) . . . . ?
C025 C01J C01O C01R 59.7(7) . . . . ?
C028 C02K C02R C033 -63.7(10) . . . . ?
C028 C02K C02Y C036 51.5(13) . . . . ?
C028 C02X C034 C036 -60.7(15) . . . . ?
C029 N00W C01Q C01L -137.8(8) . . . . ?
C029 N00W C01Q C02E 45.3(13) . . . . ?
C029 C02A C02B C02J 0.0 . . . . ?
C02A C029 C02S C02Q 0.0 . . . . ?
C02A C02B C02J C02Q 0.0 . . . . ?
C02B C02J C02Q C02S 0.0 . . . . ?
C02J C02Q C02S C029 0.0 . . . . ?
C02S C029 C02A C024 178.4(6) . . . . ?
C02S C029 C02A C02B 0.0 . . . . ?
C02K C028 C02X C02T -59.2(11) . . . . ?
C02K C028 C02X C034 67.7(13) . . . . ?
C02K C02R C033 C02O -46.0(11) . . . . ?
C02K C02R C033 C02T 67.0(13) . . . . ?
C02K C02Y C036 C02O 64.1(13) . . . . ?
C02K C02Y C036 C034 -48.4(19) . . . . ?
C02M N01N C02L C01W -162.5(8) . . . . ?
C02M N01N C02L C031 22.4(12) . . . . ?
C02M C02N C02P C02V -2.7(15) . . . . ?
C02M C02W C032 C02V -6(2) . . . . ?
C02N C02M C02W Cl01 159.4(9) . . . . ?
C02N C02M C02W C032 3.7(18) . . . . ?
C02N C02M C02W Cl4 -163.4(8) . . . . ?
C02N C02P C02V C032 0.3(18) . . . . ?
C02P C02V C032 C02W 4(2) . . . . ?
C02R C02K C02Y C036 -68.8(13) . . . . ?
C02T C02X C034 C036 61.8(14) . . . . ?
C02W C02M C02N Cl00 176.1(9) . . . . ?
C02W C02M C02N C02P 0.7(14) . . . . ?
C02X C028 C02K S00B 178.8(8) . . . . ?
C02X C028 C02K C02R 59.3(11) . . . . ?
C02X C028 C02K C02Y -63.8(12) . . . . ?
C02X C02T C033 C02O 45.8(11) . . . . ?
C02X C02T C033 C02R -66.7(14) . . . . ?
C02X C034 C036 C02O -53.2(15) . . . . ?
C02X C034 C036 C02Y 52.0(18) . . . . ?
C02Y C02K C02R C033 55.6(10) . . . . ?
C033 C02O C036 C02Y -64.8(13) . . . . ?
C033 C02O C036 C034 53.4(15) . . . . ?
C033 C02T C02X C028 63.4(12) . . . . ?
C033 C02T C02X C034 -57.1(12) . . . . ?
C036 C02O C033 C02R 61.5(15) . . . . ?
C036 C02O C033 C02T -50.4(14) . . . . ?
Cl4 Cl01 C02W C02M 112.5(11) . . . . ?
Cl4 Cl01 C02W C032 -91.2(16) . . . . ?
Cl4 C02W C032 C02V 161.6(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 317.1 60.7 ?
2 0.000 0.500 0.000 317.1 60.7 ?
3 0.401 0.753 0.352 16.8 0.0 ?
4 0.401 0.747 0.852 16.8 0.0 ?
5 0.599 0.247 0.648 16.8 0.0 ?
6 0.599 0.253 0.148 16.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.500

# start Validation Reply Form

_vrf_PLAT601_Cu14-2              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        247 Ang**3
RESPONSE: The dominant electron density peaks in the map arise from 
the presence of disordered slovent molecules.
The void region is essentially featureless.


;
####################################################################### 
# 
# 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_Cu14-1
_database_code_depnum_ccdc_archive 'CCDC 2216708'
loop_
_audit_author_name
_audit_author_address
'Jing Sun'
;Inner Mongolia University
China
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C122 H150 Cu14 O12 S8, 2(C H2 Cl2)'
_chemical_formula_sum            'C124 H154 Cl4 Cu14 O12 S8'
_chemical_formula_weight         3124.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'cu s1 c'
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.9570(4)
_cell_length_b                   15.1113(4)
_cell_length_c                   16.5332(5)
_cell_angle_alpha                65.510(3)
_cell_angle_beta                 87.862(2)
_cell_angle_gamma                66.596(3)
_cell_volume                     3084.36(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17328
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      64.5260
_cell_measurement_theta_min      2.9180
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    5.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25287
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        64.810
_diffrn_reflns_theta_max         64.810
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.973
_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     41.00 174.00   0.50    0.40    --   91.59  30.00  60.00  266
  2  ω     48.00  74.00   0.50    0.20    --   34.01 178.00  30.00   52
  3  ω     47.00 101.00   0.50    0.20    --   34.01 178.00 120.00  108
  4  ω     91.00 116.00   0.50    0.20    --   34.01 178.00  30.00   50
  5  ω     51.00 108.00   0.50    0.20    --   34.01 178.00   0.00  114
  6  ω     38.00 172.00   0.50    0.40    --   91.59  15.00  30.00  268
  7  ω     -4.00  41.00   0.50    0.20    --  -36.20  19.00 150.00   90
  8  ω      2.00  42.00   0.50    0.20    --  -36.20  77.00  90.00   80
  9  ω    -32.00  -1.00   0.50    0.20    --  -36.20  77.00  90.00   62
 10  ω    -74.00 -35.00   0.50    0.20    --  -36.20  77.00  90.00   78
 11  ω    -30.00  41.00   0.50    0.20    --  -36.20  38.00-120.00  142
 12  ω    -69.00  -7.00   0.50    0.20    --  -36.20 -38.00 -90.00  124
 13  ω   -119.00 -93.00   0.50    0.20    --  -36.20 -38.00 -90.00   52
 14  ω     45.00 111.00   0.50    0.20    --   34.01-178.00-120.00  132
 15  ω      8.00  94.00   0.50    0.40    --   91.59 -95.00-150.00  172
 16  ω     81.00 111.00   0.50    0.40    --   91.59-125.00  30.00   60
 17  ω     74.00 100.00   0.50    0.40    --   91.59 -95.00 120.00   52
 18  ω     27.00 102.00   0.50    0.40    --   91.59 -95.00  60.00  150
 19  ω     27.00  52.00   0.50    0.40    --   91.59-125.00  30.00   50
 20  ω     18.00 112.00   0.50    0.40    --   91.59-125.00   0.00  188
 21  ω     11.00  37.00   0.50    0.40    --   91.59 -30.00-150.00   52
 22  ω     16.00  48.00   0.50    0.40    --   91.59 -77.00-120.00   64
 23  ω     16.00  99.00   0.50    0.40    --   91.59 -77.00-150.00  166
 24  ω     75.00 101.00   0.50    0.40    --   91.59 -77.00-120.00   52
 25  ω     36.00  72.00   0.50    0.40    --   91.59 -61.00 -30.00   72
 26  ω     22.00  99.00   0.50    0.40    --   91.59 -77.00  60.00  154
 27  ω     32.00  68.00   0.50    0.40    --   91.59 -61.00 120.00   72
 28  ω     25.00  51.00   0.50    0.40    --   91.59 -61.00 150.00   52
 29  ω     13.00  45.00   0.50    0.40    --   91.59 -45.00  60.00   64
 30  ω     12.00  44.00   0.50    0.40    --   91.59 -45.00 120.00   64
 31  ω     11.00  46.00   0.50    0.40    --   91.59 -45.00 -90.00   70
 32  ω     17.00  47.00   0.50    0.40    --   91.59 -45.00-120.00   60
 33  ω     12.00  47.00   0.50    0.40    --   91.59 -45.00  90.00   70
 34  ω     10.00  35.00   0.50    0.40    --   91.59 -30.00  90.00   50
 35  ω      8.00  36.00   0.50    0.40    --   91.59 -30.00  60.00   56
 36  ω    132.00 164.00   0.50    0.40    --   91.59 125.00 120.00   64
 37  ω     81.00 107.00   0.50    0.40    --   91.59 125.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0838421000
_diffrn_orient_matrix_UB_12      0.0822063000
_diffrn_orient_matrix_UB_13      -0.0794364000
_diffrn_orient_matrix_UB_21      -0.0402654000
_diffrn_orient_matrix_UB_22      0.0705916000
_diffrn_orient_matrix_UB_23      0.0501398000
_diffrn_orient_matrix_UB_31      0.0651555000
_diffrn_orient_matrix_UB_32      0.0591039000
_diffrn_orient_matrix_UB_33      -0.0436979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8832
_reflns_number_total             10185
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.094
_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)+(0.1109P)²+24.2437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00Q(H00Q), C00U(H00U), C00X(H00X), C010(H010), C018(H018), C01B(H01O),
 C01G(H01V), C01I(H01Y), C01L(H1), C01Q(H6), C022(H022), C026(H026)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00O(H00C,H00D), C00P(H00E,H00F), C00R(H00G,H00H), C00V(H00I,
 H00J), C012(H01A,H01B), C013(H01C,H01D), C014(H01E,H01F), C015(H01G,H01H),
 C016(H01I,H01J), C017(H01K,H01L), C01A(H01M,H01N), C01D(H01Q,H01R), C01E(H01S,
 H01T), C01H(H01W,H01X), C01J(H01Z,H), C01M(H2,HA), C01O(H4,HB), C01R(H7,HC),
 C01S(H8,HD), C01T(H9,HE), C01U(H10,HF), C024(H02A,H02B), C028(H02C,H02D),
 C029(H02E,H02F)
2.c Aromatic/amide H refined with riding coordinates:
 C01C(H01P), C01F(H01U), C01K(H01), C01N(H3), C01P(H5), C01V(H11), C01W(H12),
 C01X(H13), C01Y(H14), C01Z(H15), C020(H020), C021(H021), C023(H023),
 C025(H025), C027(H027)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cu01 Cu 0.58617(7) 0.52247(7) 0.50610(6) 0.0216(2) Uani 1 1 d . . . . .
Cu02 Cu 0.57639(7) 0.50265(8) 0.67389(7) 0.0262(3) Uani 1 1 d . . . . .
Cu03 Cu 0.35911(7) 0.44929(7) 0.65876(7) 0.0266(3) Uani 1 1 d . . . . .
Cu04 Cu 0.60664(7) 0.33085(7) 0.51997(7) 0.0280(3) Uani 1 1 d . . . . .
Cu05 Cu 0.42626(7) 0.30071(8) 0.83547(7) 0.0299(3) Uani 1 1 d . . . . .
Cu06 Cu 0.61297(7) 0.23951(8) 0.70429(7) 0.0283(3) Uani 1 1 d . . . . .
Cu07 Cu 0.60505(9) 0.37148(8) 0.85297(7) 0.0356(3) Uani 1 1 d . . . . .
S008 S 0.66649(11) 0.37684(12) 0.62813(10) 0.0210(3) Uani 1 1 d . . . . .
S009 S 0.54035(12) 0.67366(12) 0.38642(11) 0.0236(4) Uani 1 1 d . . . . .
S00A S 0.41294(12) 0.57652(12) 0.63309(11) 0.0235(3) Uani 1 1 d . . . . .
S00B S 0.58211(12) 0.24742(13) 0.83802(11) 0.0277(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8315(2) 0.3019(2) 0.9619(2) 0.0693(7) Uani 1 1 d . . . . .
Cl Cl 0.9862(2) 0.1009(3) 1.0945(2) 0.0840(9) Uani 1 1 d . . . . .
O00E O 0.6968(4) 0.1727(4) 0.5594(3) 0.0315(11) Uani 1 1 d . . . . .
O00F O 0.7043(4) 0.1003(4) 0.7091(3) 0.0324(11) Uani 1 1 d . . . . .
O00G O 0.2315(3) 0.4604(4) 0.7034(3) 0.0301(11) Uani 1 1 d . . . . .
O00H O 0.6390(4) 0.5612(4) 0.7307(3) 0.0333(11) Uani 1 1 d . . . . .
O00I O 0.2932(4) 0.3417(4) 0.8467(4) 0.0375(12) Uani 1 1 d . . . . .
O00J O 0.6248(4) 0.4757(4) 0.8743(4) 0.0413(13) Uani 1 1 d . . . . .
C00K C 0.7029(5) 0.7096(5) 0.4138(5) 0.0276(15) Uani 1 1 d . . . . .
H00A H 0.722763 0.703471 0.357889 0.033 Uiso 1 1 calc R U . . .
H00B H 0.730834 0.636811 0.464300 0.033 Uiso 1 1 calc R U . . .
C00L C 0.3472(5) 0.6608(5) 0.6915(5) 0.0247(14) Uani 1 1 d . . . . .
C00M C 0.2224(5) 0.4125(5) 0.7832(5) 0.0298(16) Uani 1 1 d . . . . .
C00N C 0.5901(5) 0.7590(5) 0.4053(4) 0.0215(13) Uani 1 1 d . . . . .
C00O C 0.5486(5) 0.8695(5) 0.3241(5) 0.0262(14) Uani 1 1 d . . . . .
H00C H 0.475677 0.902194 0.316997 0.031 Uiso 1 1 calc R U . . .
H00D H 0.568166 0.861899 0.268662 0.031 Uiso 1 1 calc R U . . .
C00P C 0.5587(5) 0.7711(5) 0.4907(5) 0.0246(14) Uani 1 1 d . . . . .
H00E H 0.585437 0.699960 0.543154 0.029 Uiso 1 1 calc R U . . .
H00F H 0.485880 0.802070 0.485104 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.5889(5) 0.9418(5) 0.3389(5) 0.0276(15) Uani 1 1 d . . . . .
H00Q H 0.562339 1.013787 0.285973 0.033 Uiso 1 1 calc R U . . .
C00R C 0.5559(5) 0.9543(5) 0.4239(5) 0.0290(15) Uani 1 1 d . . . . .
H00G H 0.579887 1.002192 0.433349 0.035 Uiso 1 1 calc R U . . .
H00H H 0.483050 0.986824 0.416983 0.035 Uiso 1 1 calc R U . . .
C00S C 0.7299(5) 0.0964(5) 0.6370(5) 0.0290(16) Uani 1 1 d . . . . .
C00T C 0.1217(5) 0.4412(5) 0.8100(5) 0.0325(16) Uani 1 1 d . . . . .
C00U C 0.5974(5) 0.8447(5) 0.5048(5) 0.0283(15) Uani 1 1 d . . . . .
H00U H 0.576181 0.852953 0.560291 0.034 Uiso 1 1 calc R U . . .
C00V C 0.3891(5) 0.7422(5) 0.6777(5) 0.0290(15) Uani 1 1 d . . . . .
H00I H 0.378585 0.790721 0.612865 0.035 Uiso 1 1 calc R U . . .
H00J H 0.460810 0.704772 0.699670 0.035 Uiso 1 1 calc R U . . .
C00W C 0.6379(5) 0.5501(6) 0.8094(5) 0.0307(16) Uani 1 1 d . . . . .
C00X C 0.7428(5) 0.7813(6) 0.4308(5) 0.0312(16) Uani 1 1 d . . . . .
H00X H 0.816411 0.748765 0.437604 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.6496(5) 0.6334(6) 0.8306(5) 0.0290(15) Uani 1 1 d . . . . .
C00Z C 0.8012(5) 0.3402(5) 0.6319(5) 0.0267(15) Uani 1 1 d . . . . .
C010 C 0.3365(6) 0.8074(6) 0.7300(5) 0.0327(16) Uani 1 1 d . . . . .
H010 H 0.364921 0.859547 0.722864 0.039 Uiso 1 1 calc R U . . .
C011 C 0.6481(5) 0.1210(5) 0.9396(5) 0.0275(15) Uani 1 1 d . . . . .
C012 C 0.7099(5) 0.7930(6) 0.5162(5) 0.0325(16) Uani 1 1 d . . . . .
H01A H 0.735973 0.721687 0.568458 0.039 Uiso 1 1 calc R U . . .
H01B H 0.736462 0.838048 0.527427 0.039 Uiso 1 1 calc R U . . .
C013 C 0.7008(6) 0.8917(6) 0.3498(5) 0.0345(17) Uani 1 1 d . . . . .
H01C H 0.726389 0.938705 0.358752 0.041 Uiso 1 1 calc R U . . .
H01D H 0.722071 0.884333 0.294671 0.041 Uiso 1 1 calc R U . . .
C014 C 0.2370(5) 0.7216(6) 0.6524(5) 0.0313(16) Uani 1 1 d . . . . .
H01E H 0.208792 0.670077 0.659588 0.038 Uiso 1 1 calc R U . . .
H01F H 0.228443 0.768574 0.587440 0.038 Uiso 1 1 calc R U . . .
C015 C 0.2261(6) 0.8687(6) 0.6931(6) 0.0358(17) Uani 1 1 d . . . . .
H01G H 0.192162 0.909993 0.727090 0.043 Uiso 1 1 calc R U . . .
H01H H 0.216129 0.919696 0.629154 0.043 Uiso 1 1 calc R U . . .
C016 C 0.8228(5) 0.4292(6) 0.6356(5) 0.0320(16) Uani 1 1 d . . . . .
H01I H 0.803186 0.437894 0.690584 0.038 Uiso 1 1 calc R U . . .
H01J H 0.785011 0.497879 0.582665 0.038 Uiso 1 1 calc R U . . .
C017 C 0.7583(5) 0.0907(6) 0.9401(5) 0.0355(17) Uani 1 1 d . . . . .
H01K H 0.773850 0.148713 0.939693 0.043 Uiso 1 1 calc R U . . .
H01L H 0.778500 0.079832 0.886032 0.043 Uiso 1 1 calc R U . . .
C018 C 0.1830(6) 0.7897(6) 0.7020(6) 0.0366(18) Uani 1 1 d . . . . .
H018 H 0.111407 0.829846 0.676290 0.044 Uiso 1 1 calc R U . . .
C019 C 0.8070(5) -0.0086(5) 0.6433(5) 0.0310(16) Uani 1 1 d . . . . .
C01A C 0.6238(6) 0.0331(6) 0.9363(5) 0.0359(17) Uani 1 1 d . . . . .
H01M H 0.642440 0.024198 0.881180 0.043 Uiso 1 1 calc R U . . .
H01N H 0.552163 0.053100 0.935189 0.043 Uiso 1 1 calc R U . . .
C01B C 0.3048(6) 0.6533(6) 0.8412(5) 0.0394(19) Uani 1 1 d . . . . .
H01O H 0.312766 0.604894 0.906477 0.047 Uiso 1 1 calc R U . . .
C01C C 0.0397(6) 0.5102(6) 0.7445(6) 0.0385(18) Uani 1 1 d . . . . .
H01P H 0.047038 0.537678 0.682759 0.046 Uiso 1 1 calc R U . . .
C01D C 0.3599(6) 0.5875(6) 0.7909(5) 0.0346(17) Uani 1 1 d . . . . .
H01Q H 0.430852 0.548576 0.816302 0.041 Uiso 1 1 calc R U . . .
H01R H 0.333988 0.534055 0.798534 0.041 Uiso 1 1 calc R U . . .
C01E C 0.1950(6) 0.7149(7) 0.8012(6) 0.044(2) Uani 1 1 d . . . . .
H01S H 0.166555 0.663693 0.807699 0.053 Uiso 1 1 calc R U . . .
H01T H 0.159263 0.757013 0.834004 0.053 Uiso 1 1 calc R U . . .
C01F C 0.6576(6) 0.7196(6) 0.7618(5) 0.0365(17) Uani 1 1 d . . . . .
H01U H 0.659181 0.723983 0.702797 0.044 Uiso 1 1 calc R U . . .
C01G C 0.6727(6) 0.0326(6) 1.1071(5) 0.0374(18) Uani 1 1 d . . . . .
H01V H 0.652047 0.042449 1.162118 0.045 Uiso 1 1 calc R U . . .
C01H C 0.6169(6) 0.1364(6) 1.0234(5) 0.0365(18) Uani 1 1 d . . . . .
H01W H 0.631151 0.194487 1.024736 0.044 Uiso 1 1 calc R U . . .
H01X H 0.545107 0.157315 1.022065 0.044 Uiso 1 1 calc R U . . .
C01I C 0.9349(6) 0.3982(6) 0.6359(6) 0.042(2) Uani 1 1 d . . . . .
H01Y H 0.949971 0.456284 0.637568 0.051 Uiso 1 1 calc R U . . .
C01J C 0.6510(7) -0.0569(7) 1.1044(5) 0.0416(19) Uani 1 1 d . . . . .
H01Z H 0.579730 -0.038743 1.104691 0.050 Uiso 1 1 calc R U . . .
H H 0.687740 -0.124549 1.158501 0.050 Uiso 1 1 calc R U . . .
C01K C 0.6476(6) 0.6278(7) 0.9163(5) 0.0400(18) Uani 1 1 d . . . . .
H01 H 0.641138 0.569134 0.964099 0.048 Uiso 1 1 calc R U . . .
C01L C 0.8138(6) -0.0133(6) 1.0255(6) 0.0411(19) Uani 1 1 d . . . . .
H1 H 0.886307 -0.033750 1.027212 0.049 Uiso 1 1 calc R U . . .
C01M C 0.7827(6) 0.0014(6) 1.1091(5) 0.0422(19) Uani 1 1 d . . . . .
H2 H 0.798505 0.058041 1.111651 0.051 Uiso 1 1 calc R U . . .
HA H 0.819295 -0.066081 1.163425 0.051 Uiso 1 1 calc R U . . .
C01N C 0.8458(6) -0.0972(6) 0.7247(7) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.824206 -0.092995 0.778296 0.057 Uiso 1 1 calc R U . . .
C01O C 0.3499(6) 0.7330(7) 0.8294(6) 0.0414(19) Uani 1 1 d . . . . .
H4 H 0.317128 0.775639 0.862730 0.050 Uiso 1 1 calc R U . . .
HB H 0.420941 0.693231 0.854307 0.050 Uiso 1 1 calc R U . . .
C01P C 0.1097(6) 0.4006(7) 0.8993(7) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.165971 0.352118 0.944245 0.058 Uiso 1 1 calc R U . . .
C01Q C 0.6812(7) -0.0721(6) 1.0197(5) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.665965 -0.130302 1.018395 0.052 Uiso 1 1 calc R U . . .
C01R C 0.8545(6) 0.2375(6) 0.7162(6) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.839490 0.179689 0.715351 0.051 Uiso 1 1 calc R U . . .
HC H 0.832510 0.248121 0.769969 0.051 Uiso 1 1 calc R U . . .
C01S C 0.8320(6) 0.3247(7) 0.5481(6) 0.0386(18) Uani 1 1 d . . . . .
H8 H 0.795990 0.392055 0.493486 0.046 Uiso 1 1 calc R U . . .
HD H 0.816284 0.267976 0.545833 0.046 Uiso 1 1 calc R U . . .
C01T C 0.7909(7) -0.1026(6) 1.0219(6) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.811752 -0.112533 0.967587 0.062 Uiso 1 1 calc R U . . .
HE H 0.827700 -0.171048 1.075415 0.062 Uiso 1 1 calc R U . . .
C01U C 0.9652(6) 0.3845(7) 0.5519(7) 0.049(2) Uani 1 1 d . . . . .
H10 H 1.036151 0.367756 0.550996 0.059 Uiso 1 1 calc R U . . .
HF H 0.927178 0.451514 0.497747 0.059 Uiso 1 1 calc R U . . .
C01V C 0.6551(6) 0.7072(7) 0.9324(6) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.654899 0.702453 0.991555 0.054 Uiso 1 1 calc R U . . .
C01W C 0.9481(6) -0.2001(7) 0.6531(8) 0.055(3) Uani 1 1 d . . . . .
H12 H 0.996062 -0.266112 0.656500 0.066 Uiso 1 1 calc R U . . .
C01X C -0.0545(6) 0.5392(7) 0.7697(7) 0.051(2) Uani 1 1 d . . . . .
H13 H -0.110956 0.586383 0.724803 0.061 Uiso 1 1 calc R U . . .
C01Y C 0.6635(8) 0.8000(7) 0.7780(7) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.668087 0.859958 0.730122 0.063 Uiso 1 1 calc R U . . .
C01Z C 0.6627(7) 0.7928(7) 0.8637(7) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.667536 0.847538 0.875172 0.062 Uiso 1 1 calc R U . . .
C020 C 0.0155(7) 0.4300(8) 0.9245(7) 0.060(3) Uani 1 1 d . . . . .
H020 H 0.007308 0.402175 0.986013 0.072 Uiso 1 1 calc R U . . .
C021 C 0.8405(7) -0.0169(7) 0.5673(7) 0.057(3) Uani 1 1 d . . . . .
H021 H 0.814754 0.043929 0.510658 0.068 Uiso 1 1 calc R U . . .
C022 C 0.9448(6) 0.2923(7) 0.5522(8) 0.054(3) Uani 1 1 d . . . . .
H022 H 0.966406 0.280865 0.497980 0.065 Uiso 1 1 calc R U . . .
C023 C 0.9169(7) -0.1935(7) 0.7285(8) 0.059(3) Uani 1 1 d . . . . .
H023 H 0.943485 -0.254736 0.784862 0.071 Uiso 1 1 calc R U . . .
C024 C 0.9990(6) 0.1893(7) 0.6363(9) 0.068(3) Uani 1 1 d . . . . .
H02A H 1.070950 0.167465 0.638393 0.081 Uiso 1 1 calc R U . . .
H02B H 0.984230 0.131444 0.635119 0.081 Uiso 1 1 calc R U . . .
C025 C -0.0657(7) 0.5008(8) 0.8573(8) 0.056(3) Uani 1 1 d . . . . .
H025 H -0.129931 0.522383 0.873255 0.068 Uiso 1 1 calc R U . . .
C026 C 0.9669(6) 0.2060(7) 0.7198(8) 0.061(3) Uani 1 1 d . . . . .
H026 H 1.003345 0.138320 0.775193 0.073 Uiso 1 1 calc R U . . .
C027 C 0.9115(8) -0.1131(8) 0.5721(8) 0.064(3) Uani 1 1 d . . . . .
H027 H 0.934390 -0.117961 0.519044 0.077 Uiso 1 1 calc R U . . .
C028 C 0.9899(6) 0.2949(7) 0.7200(8) 0.057(3) Uani 1 1 d . . . . .
H02C H 1.061737 0.274355 0.722123 0.069 Uiso 1 1 calc R U . . .
H02D H 0.970276 0.306007 0.774063 0.069 Uiso 1 1 calc R U . . .
C029 C 0.9441(10) 0.2005(12) 0.9752(10) 0.093(4) Uani 1 1 d . . . . .
H02E H 0.992929 0.230880 0.953888 0.112 Uiso 1 1 calc R U . . .
H02F H 0.939757 0.164607 0.938207 0.112 Uiso 1 1 calc R U . . .


_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
Cu01 Cu01 2.9478(19) 2_666 ?
Cu01 Cu02 2.6688(13) . ?
Cu01 Cu03 2.7254(13) 2_666 ?
Cu01 Cu04 2.6984(13) . ?
Cu01 Cu04 2.7638(13) 2_666 ?
Cu01 S008 2.1808(17) . ?
Cu01 S009 2.1712(18) . ?
Cu02 Cu07 2.7264(14) . ?
Cu02 S008 2.2546(18) . ?
Cu02 S00A 2.2380(19) . ?
Cu02 O00H 1.988(5) . ?
Cu03 Cu05 2.7522(14) . ?
Cu03 S009 2.2624(18) 2_666 ?
Cu03 S00A 2.2477(19) . ?
Cu03 O00G 1.989(5) . ?
Cu04 Cu06 2.7625(14) . ?
Cu04 S008 2.4753(19) . ?
Cu04 S009 2.6479(19) 2_666 ?
Cu04 S00A 2.2894(19) 2_666 ?
Cu04 O00E 2.042(5) . ?
Cu05 S00B 2.138(2) . ?
Cu05 O00I 1.863(5) . ?
Cu06 S008 2.3688(18) . ?
Cu06 S009 2.3376(19) 2_666 ?
Cu06 S00B 2.284(2) . ?
Cu06 O00F 1.971(5) . ?
Cu07 S00B 2.144(2) . ?
Cu07 O00J 1.879(6) . ?
S008 C00Z 1.862(7) . ?
S009 C00N 1.852(7) . ?
S00A C00L 1.864(7) . ?
S00B C011 1.847(7) . ?
Cl1 C029 1.712(14) . ?
Cl C029 1.852(15) . ?
O00E C00S 1.260(9) . ?
O00F C00S 1.255(9) . ?
O00G C00M 1.248(9) . ?
O00H C00W 1.243(9) . ?
O00I C00M 1.273(9) . ?
O00J C00W 1.269(9) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C00N 1.534(9) . ?
C00K C00X 1.545(10) . ?
C00L C00V 1.525(10) . ?
C00L C014 1.537(10) . ?
C00L C01D 1.521(10) . ?
C00M C00T 1.498(10) . ?
C00N C00O 1.535(9) . ?
C00N C00P 1.530(9) . ?
C00O H00C 0.9900 . ?
C00O H00D 0.9900 . ?
C00O C00Q 1.541(10) . ?
C00P H00E 0.9900 . ?
C00P H00F 0.9900 . ?
C00P C00U 1.536(9) . ?
C00Q H00Q 1.0000 . ?
C00Q C00R 1.533(10) . ?
C00Q C013 1.519(10) . ?
C00R H00G 0.9900 . ?
C00R H00H 0.9900 . ?
C00R C00U 1.525(9) . ?
C00S C019 1.509(9) . ?
C00T C01C 1.383(11) . ?
C00T C01P 1.379(12) . ?
C00U H00U 1.0000 . ?
C00U C012 1.529(10) . ?
C00V H00I 0.9900 . ?
C00V H00J 0.9900 . ?
C00V C010 1.542(9) . ?
C00W C00Y 1.510(10) . ?
C00X H00X 1.0000 . ?
C00X C012 1.534(11) . ?
C00X C013 1.532(10) . ?
C00Y C01F 1.376(11) . ?
C00Y C01K 1.385(11) . ?
C00Z C016 1.527(10) . ?
C00Z C01R 1.514(10) . ?
C00Z C01S 1.523(11) . ?
C010 H010 1.0000 . ?
C010 C015 1.532(11) . ?
C010 C01O 1.523(12) . ?
C011 C017 1.525(10) . ?
C011 C01A 1.531(10) . ?
C011 C01H 1.525(10) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H01C 0.9900 . ?
C013 H01D 0.9900 . ?
C014 H01E 0.9900 . ?
C014 H01F 0.9900 . ?
C014 C018 1.540(10) . ?
C015 H01G 0.9900 . ?
C015 H01H 0.9900 . ?
C015 C018 1.524(11) . ?
C016 H01I 0.9900 . ?
C016 H01J 0.9900 . ?
C016 C01I 1.550(10) . ?
C017 H01K 0.9900 . ?
C017 H01L 0.9900 . ?
C017 C01L 1.537(10) . ?
C018 H018 1.0000 . ?
C018 C01E 1.524(12) . ?
C019 C01N 1.374(12) . ?
C019 C021 1.370(13) . ?
C01A H01M 0.9900 . ?
C01A H01N 0.9900 . ?
C01A C01Q 1.533(10) . ?
C01B H01O 1.0000 . ?
C01B C01D 1.531(10) . ?
C01B C01E 1.535(12) . ?
C01B C01O 1.545(12) . ?
C01C H01P 0.9500 . ?
C01C C01X 1.403(12) . ?
C01D H01Q 0.9900 . ?
C01D H01R 0.9900 . ?
C01E H01S 0.9900 . ?
C01E H01T 0.9900 . ?
C01F H01U 0.9500 . ?
C01F C01Y 1.382(12) . ?
C01G H01V 1.0000 . ?
C01G C01H 1.523(10) . ?
C01G C01J 1.529(12) . ?
C01G C01M 1.518(12) . ?
C01H H01W 0.9900 . ?
C01H H01X 0.9900 . ?
C01I H01Y 1.0000 . ?
C01I C01U 1.515(14) . ?
C01I C028 1.521(12) . ?
C01J H01Z 0.9900 . ?
C01J H 0.9900 . ?
C01J C01Q 1.534(12) . ?
C01K H01 0.9500 . ?
C01K C01V 1.377(12) . ?
C01L H1 1.0000 . ?
C01L C01M 1.518(12) . ?
C01L C01T 1.542(13) . ?
C01M H2 0.9900 . ?
C01M HA 0.9900 . ?
C01N H3 0.9500 . ?
C01N C023 1.397(12) . ?
C01O H4 0.9900 . ?
C01O HB 0.9900 . ?
C01P H5 0.9500 . ?
C01P C020 1.404(12) . ?
C01Q H6 1.0000 . ?
C01Q C01T 1.515(14) . ?
C01R H7 0.9900 . ?
C01R HC 0.9900 . ?
C01R C026 1.551(11) . ?
C01S H8 0.9900 . ?
C01S HD 0.9900 . ?
C01S C022 1.554(11) . ?
C01T H9 0.9900 . ?
C01T HE 0.9900 . ?
C01U H10 0.9900 . ?
C01U HF 0.9900 . ?
C01U C022 1.537(12) . ?
C01V H11 0.9500 . ?
C01V C01Z 1.366(14) . ?
C01W H12 0.9500 . ?
C01W C023 1.343(15) . ?
C01W C027 1.358(15) . ?
C01X H13 0.9500 . ?
C01X C025 1.350(15) . ?
C01Y H14 0.9500 . ?
C01Y C01Z 1.376(14) . ?
C01Z H15 0.9500 . ?
C020 H020 0.9500 . ?
C020 C025 1.392(15) . ?
C021 H021 0.9500 . ?
C021 C027 1.391(12) . ?
C022 H022 1.0000 . ?
C022 C024 1.518(15) . ?
C023 H023 0.9500 . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C024 C026 1.530(17) . ?
C025 H025 0.9500 . ?
C026 H026 1.0000 . ?
C026 C028 1.514(14) . ?
C027 H027 0.9500 . ?
C028 H02C 0.9900 . ?
C028 H02D 0.9900 . ?
C029 H02E 0.9900 . ?
C029 H02F 0.9900 . ?

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
Cu02 Cu01 Cu01 94.77(5) . 2_666 ?
Cu02 Cu01 Cu03 164.30(5) . 2_666 ?
Cu02 Cu01 Cu04 103.96(4) . . ?
Cu02 Cu01 Cu04 81.56(4) . 2_666 ?
Cu03 Cu01 Cu01 100.90(5) 2_666 2_666 ?
Cu03 Cu01 Cu04 107.85(4) 2_666 2_666 ?
Cu04 Cu01 Cu01 58.41(4) . 2_666 ?
Cu04 Cu01 Cu01 56.27(4) 2_666 2_666 ?
Cu04 Cu01 Cu03 83.84(4) . 2_666 ?
Cu04 Cu01 Cu04 114.69(4) . 2_666 ?
S008 Cu01 Cu01 95.96(6) . 2_666 ?
S008 Cu01 Cu02 54.29(5) . . ?
S008 Cu01 Cu03 122.39(6) . 2_666 ?
S008 Cu01 Cu04 59.86(5) . . ?
S008 Cu01 Cu04 126.95(6) . 2_666 ?
S009 Cu01 Cu01 98.79(6) . 2_666 ?
S009 Cu01 Cu02 124.86(6) . . ?
S009 Cu01 Cu03 53.60(5) . 2_666 ?
S009 Cu01 Cu04 63.57(5) . 2_666 ?
S009 Cu01 Cu04 128.52(6) . . ?
S009 Cu01 S008 165.22(8) . . ?
Cu01 Cu02 Cu07 148.29(5) . . ?
S008 Cu02 Cu01 51.75(5) . . ?
S008 Cu02 Cu07 97.98(6) . . ?
S00A Cu02 Cu01 85.16(6) . . ?
S00A Cu02 Cu07 104.23(6) . . ?
S00A Cu02 S008 116.43(7) . . ?
O00H Cu02 Cu01 124.85(16) . . ?
O00H Cu02 Cu07 76.41(15) . . ?
O00H Cu02 S008 121.77(16) . . ?
O00H Cu02 S00A 121.14(16) . . ?
Cu01 Cu03 Cu05 138.50(5) 2_666 . ?
S009 Cu03 Cu01 50.57(5) 2_666 2_666 ?
S009 Cu03 Cu05 90.01(5) 2_666 . ?
S00A Cu03 Cu01 80.08(5) . 2_666 ?
S00A Cu03 Cu05 107.92(6) . . ?
S00A Cu03 S009 110.79(7) . 2_666 ?
O00G Cu03 Cu01 131.78(15) . 2_666 ?
O00G Cu03 Cu05 79.83(14) . . ?
O00G Cu03 S009 127.66(16) . 2_666 ?
O00G Cu03 S00A 121.25(15) . . ?
Cu01 Cu04 Cu01 65.31(4) . 2_666 ?
Cu01 Cu04 Cu06 95.34(4) . . ?
Cu06 Cu04 Cu01 91.98(4) . 2_666 ?
S008 Cu04 Cu01 94.26(5) . 2_666 ?
S008 Cu04 Cu01 49.63(4) . . ?
S008 Cu04 Cu06 53.43(5) . . ?
S008 Cu04 S009 86.31(6) . 2_666 ?
S009 Cu04 Cu01 94.29(5) 2_666 . ?
S009 Cu04 Cu01 47.25(4) 2_666 2_666 ?
S009 Cu04 Cu06 51.14(4) 2_666 . ?
S00A Cu04 Cu01 82.02(5) 2_666 2_666 ?
S00A Cu04 Cu01 79.96(5) 2_666 . ?
S00A Cu04 Cu06 173.52(6) 2_666 . ?
S00A Cu04 S008 124.30(7) 2_666 . ?
S00A Cu04 S009 124.37(7) 2_666 2_666 ?
O00E Cu04 Cu01 147.57(15) . . ?
O00E Cu04 Cu01 144.76(15) . 2_666 ?
O00E Cu04 Cu06 76.19(15) . . ?
O00E Cu04 S008 104.18(15) . . ?
O00E Cu04 S009 103.59(15) . 2_666 ?
O00E Cu04 S00A 110.15(15) . 2_666 ?
S00B Cu05 Cu03 100.91(6) . . ?
O00I Cu05 Cu03 84.88(16) . . ?
O00I Cu05 S00B 173.78(18) . . ?
S008 Cu06 Cu04 57.06(5) . . ?
S009 Cu06 Cu04 61.89(5) 2_666 . ?
S009 Cu06 S008 96.32(6) 2_666 . ?
S00B Cu06 Cu04 153.14(6) . . ?
S00B Cu06 S008 104.13(7) . . ?
S00B Cu06 S009 106.15(7) . 2_666 ?
O00F Cu06 Cu04 88.93(15) . . ?
O00F Cu06 S008 112.81(16) . . ?
O00F Cu06 S009 117.34(16) . 2_666 ?
O00F Cu06 S00B 117.37(16) . . ?
S00B Cu07 Cu02 96.37(6) . . ?
O00J Cu07 Cu02 87.36(17) . . ?
O00J Cu07 S00B 176.20(18) . . ?
Cu01 S008 Cu02 73.96(6) . . ?
Cu01 S008 Cu04 70.51(6) . . ?
Cu01 S008 Cu06 125.05(8) . . ?
Cu02 S008 Cu04 126.69(7) . . ?
Cu02 S008 Cu06 102.45(7) . . ?
Cu06 S008 Cu04 69.50(6) . . ?
C00Z S008 Cu01 109.8(2) . . ?
C00Z S008 Cu02 118.1(2) . . ?
C00Z S008 Cu04 110.8(2) . . ?
C00Z S008 Cu06 118.7(2) . . ?
Cu01 S009 Cu03 75.83(6) . 2_666 ?
Cu01 S009 Cu04 69.18(5) . 2_666 ?
Cu01 S009 Cu06 123.61(8) . 2_666 ?
Cu03 S009 Cu04 129.08(7) 2_666 2_666 ?
Cu03 S009 Cu06 107.17(7) 2_666 2_666 ?
Cu06 S009 Cu04 66.96(5) 2_666 2_666 ?
C00N S009 Cu01 109.1(2) . . ?
C00N S009 Cu03 117.5(2) . 2_666 ?
C00N S009 Cu04 108.4(2) . 2_666 ?
C00N S009 Cu06 117.1(2) . 2_666 ?
Cu02 S00A Cu03 110.50(7) . . ?
Cu02 S00A Cu04 103.23(7) . 2_666 ?
Cu03 S00A Cu04 106.01(8) . 2_666 ?
C00L S00A Cu02 111.5(2) . . ?
C00L S00A Cu03 110.9(2) . . ?
C00L S00A Cu04 114.4(2) . 2_666 ?
Cu05 S00B Cu06 106.23(8) . . ?
Cu05 S00B Cu07 101.31(8) . . ?
Cu07 S00B Cu06 114.62(8) . . ?
C011 S00B Cu05 110.4(2) . . ?
C011 S00B Cu06 115.4(2) . . ?
C011 S00B Cu07 107.8(2) . . ?
C00S O00E Cu04 130.3(5) . . ?
C00S O00F Cu06 118.4(4) . . ?
C00M O00G Cu03 125.0(5) . . ?
C00W O00H Cu02 125.9(5) . . ?
C00M O00I Cu05 124.8(5) . . ?
C00W O00J Cu07 119.1(5) . . ?
H00A C00K H00B 108.3 . . ?
C00N C00K H00A 109.8 . . ?
C00N C00K H00B 109.8 . . ?
C00N C00K C00X 109.3(5) . . ?
C00X C00K H00A 109.8 . . ?
C00X C00K H00B 109.8 . . ?
C00V C00L S00A 110.0(5) . . ?
C00V C00L C014 108.6(5) . . ?
C014 C00L S00A 109.7(5) . . ?
C01D C00L S00A 108.3(4) . . ?
C01D C00L C00V 110.8(6) . . ?
C01D C00L C014 109.5(6) . . ?
O00G C00M O00I 125.2(7) . . ?
O00G C00M C00T 119.3(6) . . ?
O00I C00M C00T 115.5(7) . . ?
C00K C00N S009 110.2(4) . . ?
C00K C00N C00O 108.7(5) . . ?
C00O C00N S009 108.5(5) . . ?
C00P C00N S009 109.7(4) . . ?
C00P C00N C00K 110.2(6) . . ?
C00P C00N C00O 109.6(5) . . ?
C00N C00O H00C 109.8 . . ?
C00N C00O H00D 109.8 . . ?
C00N C00O C00Q 109.2(6) . . ?
H00C C00O H00D 108.3 . . ?
C00Q C00O H00C 109.8 . . ?
C00Q C00O H00D 109.8 . . ?
C00N C00P H00E 109.7 . . ?
C00N C00P H00F 109.7 . . ?
C00N C00P C00U 109.6(6) . . ?
H00E C00P H00F 108.2 . . ?
C00U C00P H00E 109.7 . . ?
C00U C00P H00F 109.7 . . ?
C00O C00Q H00Q 109.5 . . ?
C00R C00Q C00O 108.9(6) . . ?
C00R C00Q H00Q 109.5 . . ?
C013 C00Q C00O 109.9(6) . . ?
C013 C00Q H00Q 109.5 . . ?
C013 C00Q C00R 109.6(6) . . ?
C00Q C00R H00G 109.8 . . ?
C00Q C00R H00H 109.8 . . ?
H00G C00R H00H 108.2 . . ?
C00U C00R C00Q 109.5(5) . . ?
C00U C00R H00G 109.8 . . ?
C00U C00R H00H 109.8 . . ?
O00E C00S C019 116.8(7) . . ?
O00F C00S O00E 125.7(6) . . ?
O00F C00S C019 117.5(6) . . ?
C01C C00T C00M 119.5(7) . . ?
C01P C00T C00M 120.9(7) . . ?
C01P C00T C01C 119.6(7) . . ?
C00P C00U H00U 109.4 . . ?
C00R C00U C00P 109.6(6) . . ?
C00R C00U H00U 109.4 . . ?
C00R C00U C012 110.4(6) . . ?
C012 C00U C00P 108.5(6) . . ?
C012 C00U H00U 109.4 . . ?
C00L C00V H00I 109.9 . . ?
C00L C00V H00J 109.9 . . ?
C00L C00V C010 108.8(6) . . ?
H00I C00V H00J 108.3 . . ?
C010 C00V H00I 109.9 . . ?
C010 C00V H00J 109.9 . . ?
O00H C00W O00J 125.5(7) . . ?
O00H C00W C00Y 118.2(7) . . ?
O00J C00W C00Y 116.3(7) . . ?
C00K C00X H00X 109.7 . . ?
C012 C00X C00K 109.9(6) . . ?
C012 C00X H00X 109.7 . . ?
C013 C00X C00K 108.2(6) . . ?
C013 C00X H00X 109.7 . . ?
C013 C00X C012 109.5(6) . . ?
C01F C00Y C00W 118.9(7) . . ?
C01F C00Y C01K 119.2(7) . . ?
C01K C00Y C00W 121.8(7) . . ?
C016 C00Z S008 109.3(4) . . ?
C01R C00Z S008 108.2(5) . . ?
C01R C00Z C016 109.2(6) . . ?
C01R C00Z C01S 110.8(6) . . ?
C01S C00Z S008 108.3(5) . . ?
C01S C00Z C016 110.8(6) . . ?
C00V C010 H010 109.4 . . ?
C015 C010 C00V 109.7(6) . . ?
C015 C010 H010 109.4 . . ?
C01O C010 C00V 110.3(6) . . ?
C01O C010 H010 109.4 . . ?
C01O C010 C015 108.8(7) . . ?
C017 C011 S00B 107.8(5) . . ?
C017 C011 C01A 109.8(6) . . ?
C01A C011 S00B 109.3(5) . . ?
C01H C011 S00B 109.8(5) . . ?
C01H C011 C017 110.2(6) . . ?
C01H C011 C01A 109.8(6) . . ?
C00U C012 C00X 109.6(6) . . ?
C00U C012 H01A 109.7 . . ?
C00U C012 H01B 109.7 . . ?
C00X C012 H01A 109.7 . . ?
C00X C012 H01B 109.7 . . ?
H01A C012 H01B 108.2 . . ?
C00Q C013 C00X 110.1(6) . . ?
C00Q C013 H01C 109.6 . . ?
C00Q C013 H01D 109.6 . . ?
C00X C013 H01C 109.6 . . ?
C00X C013 H01D 109.6 . . ?
H01C C013 H01D 108.1 . . ?
C00L C014 H01E 109.8 . . ?
C00L C014 H01F 109.8 . . ?
C00L C014 C018 109.4(6) . . ?
H01E C014 H01F 108.3 . . ?
C018 C014 H01E 109.8 . . ?
C018 C014 H01F 109.8 . . ?
C010 C015 H01G 109.8 . . ?
C010 C015 H01H 109.8 . . ?
H01G C015 H01H 108.2 . . ?
C018 C015 C010 109.5(6) . . ?
C018 C015 H01G 109.8 . . ?
C018 C015 H01H 109.8 . . ?
C00Z C016 H01I 110.0 . . ?
C00Z C016 H01J 110.0 . . ?
C00Z C016 C01I 108.3(6) . . ?
H01I C016 H01J 108.4 . . ?
C01I C016 H01I 110.0 . . ?
C01I C016 H01J 110.0 . . ?
C011 C017 H01K 110.0 . . ?
C011 C017 H01L 110.0 . . ?
C011 C017 C01L 108.3(6) . . ?
H01K C017 H01L 108.4 . . ?
C01L C017 H01K 110.0 . . ?
C01L C017 H01L 110.0 . . ?
C014 C018 H018 109.5 . . ?
C015 C018 C014 110.8(6) . . ?
C015 C018 H018 109.5 . . ?
C015 C018 C01E 109.1(7) . . ?
C01E C018 C014 108.5(6) . . ?
C01E C018 H018 109.5 . . ?
C01N C019 C00S 121.1(7) . . ?
C021 C019 C00S 120.2(7) . . ?
C021 C019 C01N 118.7(7) . . ?
C011 C01A H01M 109.9 . . ?
C011 C01A H01N 109.9 . . ?
C011 C01A C01Q 108.9(6) . . ?
H01M C01A H01N 108.3 . . ?
C01Q C01A H01M 109.9 . . ?
C01Q C01A H01N 109.9 . . ?
C01D C01B H01O 109.9 . . ?
C01D C01B C01E 109.7(7) . . ?
C01D C01B C01O 107.6(7) . . ?
C01E C01B H01O 109.9 . . ?
C01E C01B C01O 109.9(7) . . ?
C01O C01B H01O 109.9 . . ?
C00T C01C H01P 120.2 . . ?
C00T C01C C01X 119.5(8) . . ?
C01X C01C H01P 120.2 . . ?
C00L C01D C01B 110.0(6) . . ?
C00L C01D H01Q 109.7 . . ?
C00L C01D H01R 109.7 . . ?
C01B C01D H01Q 109.7 . . ?
C01B C01D H01R 109.7 . . ?
H01Q C01D H01R 108.2 . . ?
C018 C01E C01B 109.7(6) . . ?
C018 C01E H01S 109.7 . . ?
C018 C01E H01T 109.7 . . ?
C01B C01E H01S 109.7 . . ?
C01B C01E H01T 109.7 . . ?
H01S C01E H01T 108.2 . . ?
C00Y C01F H01U 119.8 . . ?
C00Y C01F C01Y 120.4(8) . . ?
C01Y C01F H01U 119.8 . . ?
C01H C01G H01V 109.8 . . ?
C01H C01G C01J 109.5(7) . . ?
C01J C01G H01V 109.8 . . ?
C01M C01G H01V 109.8 . . ?
C01M C01G C01H 109.5(7) . . ?
C01M C01G C01J 108.5(7) . . ?
C011 C01H H01W 109.7 . . ?
C011 C01H H01X 109.7 . . ?
C01G C01H C011 109.6(6) . . ?
C01G C01H H01W 109.7 . . ?
C01G C01H H01X 109.7 . . ?
H01W C01H H01X 108.2 . . ?
C016 C01I H01Y 109.2 . . ?
C01U C01I C016 110.1(7) . . ?
C01U C01I H01Y 109.2 . . ?
C01U C01I C028 110.9(8) . . ?
C028 C01I C016 108.3(7) . . ?
C028 C01I H01Y 109.2 . . ?
C01G C01J H01Z 109.6 . . ?
C01G C01J H 109.6 . . ?
C01G C01J C01Q 110.5(7) . . ?
H01Z C01J H 108.1 . . ?
C01Q C01J H01Z 109.6 . . ?
C01Q C01J H 109.6 . . ?
C00Y C01K H01 119.9 . . ?
C01V C01K C00Y 120.2(8) . . ?
C01V C01K H01 119.9 . . ?
C017 C01L H1 109.2 . . ?
C017 C01L C01T 108.5(7) . . ?
C01M C01L C017 110.7(7) . . ?
C01M C01L H1 109.2 . . ?
C01M C01L C01T 110.0(7) . . ?
C01T C01L H1 109.2 . . ?
C01G C01M H2 109.7 . . ?
C01G C01M HA 109.7 . . ?
C01L C01M C01G 109.6(7) . . ?
C01L C01M H2 109.7 . . ?
C01L C01M HA 109.7 . . ?
H2 C01M HA 108.2 . . ?
C019 C01N H3 120.0 . . ?
C019 C01N C023 119.9(9) . . ?
C023 C01N H3 120.0 . . ?
C010 C01O C01B 109.7(6) . . ?
C010 C01O H4 109.7 . . ?
C010 C01O HB 109.7 . . ?
C01B C01O H4 109.7 . . ?
C01B C01O HB 109.7 . . ?
H4 C01O HB 108.2 . . ?
C00T C01P H5 119.6 . . ?
C00T C01P C020 120.8(9) . . ?
C020 C01P H5 119.6 . . ?
C01A C01Q C01J 109.1(7) . . ?
C01A C01Q H6 109.7 . . ?
C01J C01Q H6 109.7 . . ?
C01T C01Q C01A 110.0(7) . . ?
C01T C01Q C01J 108.6(7) . . ?
C01T C01Q H6 109.7 . . ?
C00Z C01R H7 110.0 . . ?
C00Z C01R HC 110.0 . . ?
C00Z C01R C026 108.7(7) . . ?
H7 C01R HC 108.3 . . ?
C026 C01R H7 110.0 . . ?
C026 C01R HC 110.0 . . ?
C00Z C01S H8 110.1 . . ?
C00Z C01S HD 110.1 . . ?
C00Z C01S C022 108.2(7) . . ?
H8 C01S HD 108.4 . . ?
C022 C01S H8 110.1 . . ?
C022 C01S HD 110.1 . . ?
C01L C01T H9 109.8 . . ?
C01L C01T HE 109.8 . . ?
C01Q C01T C01L 109.3(7) . . ?
C01Q C01T H9 109.8 . . ?
C01Q C01T HE 109.8 . . ?
H9 C01T HE 108.3 . . ?
C01I C01U H10 110.0 . . ?
C01I C01U HF 110.0 . . ?
C01I C01U C022 108.4(7) . . ?
H10 C01U HF 108.4 . . ?
C022 C01U H10 110.0 . . ?
C022 C01U HF 110.0 . . ?
C01K C01V H11 119.9 . . ?
C01Z C01V C01K 120.3(8) . . ?
C01Z C01V H11 119.9 . . ?
C023 C01W H12 119.7 . . ?
C023 C01W C027 120.6(8) . . ?
C027 C01W H12 119.7 . . ?
C01C C01X H13 119.7 . . ?
C025 C01X C01C 120.6(9) . . ?
C025 C01X H13 119.7 . . ?
C01F C01Y H14 120.1 . . ?
C01Z C01Y C01F 119.7(8) . . ?
C01Z C01Y H14 120.1 . . ?
C01V C01Z C01Y 120.2(8) . . ?
C01V C01Z H15 119.9 . . ?
C01Y C01Z H15 119.9 . . ?
C01P C020 H020 120.8 . . ?
C025 C020 C01P 118.4(10) . . ?
C025 C020 H020 120.8 . . ?
C019 C021 H021 119.6 . . ?
C019 C021 C027 120.9(9) . . ?
C027 C021 H021 119.6 . . ?
C01S C022 H022 109.3 . . ?
C01U C022 C01S 108.2(6) . . ?
C01U C022 H022 109.3 . . ?
C024 C022 C01S 109.5(7) . . ?
C024 C022 C01U 111.2(9) . . ?
C024 C022 H022 109.3 . . ?
C01N C023 H023 119.8 . . ?
C01W C023 C01N 120.4(9) . . ?
C01W C023 H023 119.8 . . ?
C022 C024 H02A 109.7 . . ?
C022 C024 H02B 109.7 . . ?
C022 C024 C026 109.8(7) . . ?
H02A C024 H02B 108.2 . . ?
C026 C024 H02A 109.7 . . ?
C026 C024 H02B 109.7 . . ?
C01X C025 C020 121.0(8) . . ?
C01X C025 H025 119.5 . . ?
C020 C025 H025 119.5 . . ?
C01R C026 H026 109.7 . . ?
C024 C026 C01R 108.8(9) . . ?
C024 C026 H026 109.7 . . ?
C028 C026 C01R 110.0(8) . . ?
C028 C026 C024 108.7(8) . . ?
C028 C026 H026 109.7 . . ?
C01W C027 C021 119.5(10) . . ?
C01W C027 H027 120.2 . . ?
C021 C027 H027 120.2 . . ?
C01I C028 H02C 109.6 . . ?
C01I C028 H02D 109.6 . . ?
C026 C028 C01I 110.2(8) . . ?
C026 C028 H02C 109.6 . . ?
C026 C028 H02D 109.6 . . ?
H02C C028 H02D 108.1 . . ?
Cl1 C029 Cl 111.2(8) . . ?
Cl1 C029 H02E 109.4 . . ?
Cl1 C029 H02F 109.4 . . ?
Cl C029 H02E 109.4 . . ?
Cl C029 H02F 109.4 . . ?
H02E C029 H02F 108.0 . . ?

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
Cu01 S008 C00Z C016 62.5(5) . . . . ?
Cu01 S008 C00Z C01R -178.6(5) . . . . ?
Cu01 S008 C00Z C01S -58.4(5) . . . . ?
Cu01 S009 C00N C00K 66.8(5) . . . . ?
Cu01 S009 C00N C00O -174.4(4) . . . . ?
Cu01 S009 C00N C00P -54.7(4) . . . . ?
Cu02 Cu07 O00J C00W -13.3(5) . . . . ?
Cu02 S008 C00Z C016 -19.4(6) . . . . ?
Cu02 S008 C00Z C01R 99.5(5) . . . . ?
Cu02 S008 C00Z C01S -140.3(4) . . . . ?
Cu02 S00A C00L C00V 53.1(5) . . . . ?
Cu02 S00A C00L C014 172.5(4) . . . . ?
Cu02 S00A C00L C01D -68.0(5) . . . . ?
Cu02 O00H C00W O00J 23.0(10) . . . . ?
Cu02 O00H C00W C00Y -154.8(5) . . . . ?
Cu03 Cu05 O00I C00M -0.2(6) . . . . ?
Cu03 S009 C00N C00K -16.8(5) 2_666 . . . ?
Cu03 S009 C00N C00O 102.1(4) 2_666 . . . ?
Cu03 S009 C00N C00P -138.3(4) 2_666 . . . ?
Cu03 S00A C00L C00V 176.7(4) . . . . ?
Cu03 S00A C00L C014 -63.9(5) . . . . ?
Cu03 S00A C00L C01D 55.6(5) . . . . ?
Cu03 O00G C00M O00I -6.9(10) . . . . ?
Cu03 O00G C00M C00T 170.4(5) . . . . ?
Cu04 S008 C00Z C016 138.4(5) . . . . ?
Cu04 S008 C00Z C01R -102.7(5) . . . . ?
Cu04 S008 C00Z C01S 17.5(5) . . . . ?
Cu04 S009 C00N C00K 140.4(4) 2_666 . . . ?
Cu04 S009 C00N C00O -100.7(4) 2_666 . . . ?
Cu04 S009 C00N C00P 19.0(5) 2_666 . . . ?
Cu04 S00A C00L C00V -63.5(5) 2_666 . . . ?
Cu04 S00A C00L C014 55.9(5) 2_666 . . . ?
Cu04 S00A C00L C01D 175.4(4) 2_666 . . . ?
Cu04 O00E C00S O00F 8.5(11) . . . . ?
Cu04 O00E C00S C019 -171.4(5) . . . . ?
Cu05 S00B C011 C017 -176.9(4) . . . . ?
Cu05 S00B C011 C01A 63.7(5) . . . . ?
Cu05 S00B C011 C01H -56.8(6) . . . . ?
Cu05 O00I C00M O00G 4.0(10) . . . . ?
Cu05 O00I C00M C00T -173.4(5) . . . . ?
Cu06 S008 C00Z C016 -144.2(4) . . . . ?
Cu06 S008 C00Z C01R -25.3(6) . . . . ?
Cu06 S008 C00Z C01S 94.9(5) . . . . ?
Cu06 S009 C00N C00K -146.6(4) 2_666 . . . ?
Cu06 S009 C00N C00O -27.7(5) 2_666 . . . ?
Cu06 S009 C00N C00P 92.0(4) 2_666 . . . ?
Cu06 S00B C011 C017 62.6(5) . . . . ?
Cu06 S00B C011 C01A -56.8(6) . . . . ?
Cu06 S00B C011 C01H -177.3(4) . . . . ?
Cu06 O00F C00S O00E -5.5(10) . . . . ?
Cu06 O00F C00S C019 174.4(5) . . . . ?
Cu07 S00B C011 C017 -67.0(5) . . . . ?
Cu07 S00B C011 C01A 173.6(5) . . . . ?
Cu07 S00B C011 C01H 53.1(6) . . . . ?
Cu07 O00J C00W O00H 0.0(10) . . . . ?
Cu07 O00J C00W C00Y 177.8(4) . . . . ?
S008 C00Z C016 C01I -178.4(5) . . . . ?
S008 C00Z C01R C026 179.8(7) . . . . ?
S008 C00Z C01S C022 -179.1(5) . . . . ?
S009 C00N C00O C00Q 179.8(5) . . . . ?
S009 C00N C00P C00U -178.3(4) . . . . ?
S00A C00L C00V C010 -177.6(5) . . . . ?
S00A C00L C014 C018 179.1(5) . . . . ?
S00A C00L C01D C01B -178.6(6) . . . . ?
S00B C011 C017 C01L 178.9(6) . . . . ?
S00B C011 C01A C01Q 178.5(6) . . . . ?
S00B C011 C01H C01G -179.0(5) . . . . ?
O00E C00S C019 C01N -178.4(7) . . . . ?
O00E C00S C019 C021 2.2(11) . . . . ?
O00F C00S C019 C01N 1.7(11) . . . . ?
O00F C00S C019 C021 -177.7(8) . . . . ?
O00G C00M C00T C01C 8.1(10) . . . . ?
O00G C00M C00T C01P -171.3(7) . . . . ?
O00H C00W C00Y C01F 2.1(10) . . . . ?
O00H C00W C00Y C01K 179.0(7) . . . . ?
O00I C00M C00T C01C -174.3(7) . . . . ?
O00I C00M C00T C01P 6.3(11) . . . . ?
O00J C00W C00Y C01F -175.9(7) . . . . ?
O00J C00W C00Y C01K 1.0(10) . . . . ?
C00K C00N C00O C00Q -60.4(7) . . . . ?
C00K C00N C00P C00U 60.2(7) . . . . ?
C00K C00X C012 C00U -60.3(7) . . . . ?
C00K C00X C013 C00Q 60.3(8) . . . . ?
C00L C00V C010 C015 -61.8(8) . . . . ?
C00L C00V C010 C01O 58.0(8) . . . . ?
C00L C014 C018 C015 58.6(8) . . . . ?
C00L C014 C018 C01E -61.1(8) . . . . ?
C00M C00T C01C C01X -178.4(7) . . . . ?
C00M C00T C01P C020 178.2(8) . . . . ?
C00N C00K C00X C012 58.1(7) . . . . ?
C00N C00K C00X C013 -61.4(7) . . . . ?
C00N C00O C00Q C00R -60.6(7) . . . . ?
C00N C00O C00Q C013 59.5(7) . . . . ?
C00N C00P C00U C00R 59.5(7) . . . . ?
C00N C00P C00U C012 -61.2(7) . . . . ?
C00O C00N C00P C00U -59.3(7) . . . . ?
C00O C00Q C00R C00U 60.9(7) . . . . ?
C00O C00Q C013 C00X -59.8(8) . . . . ?
C00P C00N C00O C00Q 60.1(7) . . . . ?
C00P C00U C012 C00X 61.3(7) . . . . ?
C00Q C00R C00U C00P -60.4(7) . . . . ?
C00Q C00R C00U C012 59.1(8) . . . . ?
C00R C00Q C013 C00X 59.9(8) . . . . ?
C00R C00U C012 C00X -58.9(8) . . . . ?
C00S C019 C01N C023 179.8(8) . . . . ?
C00S C019 C021 C027 180.0(9) . . . . ?
C00T C01C C01X C025 0.2(14) . . . . ?
C00T C01P C020 C025 0.2(16) . . . . ?
C00V C00L C014 C018 -60.7(8) . . . . ?
C00V C00L C01D C01B 60.8(8) . . . . ?
C00V C010 C015 C018 58.8(8) . . . . ?
C00V C010 C01O C01B -60.6(8) . . . . ?
C00W C00Y C01F C01Y 176.8(8) . . . . ?
C00W C00Y C01K C01V -177.8(7) . . . . ?
C00X C00K C00N S009 -179.3(5) . . . . ?
C00X C00K C00N C00O 62.0(7) . . . . ?
C00X C00K C00N C00P -58.2(7) . . . . ?
C00Y C01F C01Y C01Z 1.0(14) . . . . ?
C00Y C01K C01V C01Z 1.1(13) . . . . ?
C00Z C016 C01I C01U 59.5(8) . . . . ?
C00Z C016 C01I C028 -61.9(9) . . . . ?
C00Z C01R C026 C024 -60.1(9) . . . . ?
C00Z C01R C026 C028 59.0(11) . . . . ?
C00Z C01S C022 C01U -61.9(10) . . . . ?
C00Z C01S C022 C024 59.5(9) . . . . ?
C010 C015 C018 C014 -57.5(9) . . . . ?
C010 C015 C018 C01E 61.9(8) . . . . ?
C011 C017 C01L C01M -58.9(9) . . . . ?
C011 C017 C01L C01T 61.8(9) . . . . ?
C011 C01A C01Q C01J 59.8(9) . . . . ?
C011 C01A C01Q C01T -59.2(9) . . . . ?
C012 C00X C013 C00Q -59.5(8) . . . . ?
C013 C00Q C00R C00U -59.3(7) . . . . ?
C013 C00X C012 C00U 58.4(8) . . . . ?
C014 C00L C00V C010 62.4(7) . . . . ?
C014 C00L C01D C01B -59.0(8) . . . . ?
C014 C018 C01E C01B 60.9(9) . . . . ?
C015 C010 C01O C01B 59.8(8) . . . . ?
C015 C018 C01E C01B -60.0(8) . . . . ?
C016 C00Z C01R C026 -61.2(9) . . . . ?
C016 C00Z C01S C022 60.9(8) . . . . ?
C016 C01I C01U C022 -62.1(9) . . . . ?
C016 C01I C028 C026 60.4(11) . . . . ?
C017 C011 C01A C01Q 60.3(8) . . . . ?
C017 C011 C01H C01G -60.4(8) . . . . ?
C017 C01L C01M C01G 59.6(9) . . . . ?
C017 C01L C01T C01Q -61.3(9) . . . . ?
C019 C01N C023 C01W 0.2(16) . . . . ?
C019 C021 C027 C01W 0.2(18) . . . . ?
C01A C011 C017 C01L -62.1(8) . . . . ?
C01A C011 C01H C01G 60.7(8) . . . . ?
C01A C01Q C01T C01L 60.2(9) . . . . ?
C01C C00T C01P C020 -1.2(14) . . . . ?
C01C C01X C025 C020 -1.2(16) . . . . ?
C01D C00L C00V C010 -57.9(7) . . . . ?
C01D C00L C014 C018 60.4(8) . . . . ?
C01D C01B C01E C018 -59.8(9) . . . . ?
C01D C01B C01O C010 61.0(8) . . . . ?
C01E C01B C01D C00L 58.6(9) . . . . ?
C01E C01B C01O C010 -58.4(8) . . . . ?
C01F C00Y C01K C01V -0.9(12) . . . . ?
C01F C01Y C01Z C01V -0.7(15) . . . . ?
C01G C01J C01Q C01A -59.2(9) . . . . ?
C01G C01J C01Q C01T 60.7(8) . . . . ?
C01H C011 C017 C01L 59.0(8) . . . . ?
C01H C011 C01A C01Q -61.0(8) . . . . ?
C01H C01G C01J C01Q 58.7(9) . . . . ?
C01H C01G C01M C01L -59.4(8) . . . . ?
C01I C01U C022 C01S 62.8(10) . . . . ?
C01I C01U C022 C024 -57.5(9) . . . . ?
C01J C01G C01H C011 -59.0(9) . . . . ?
C01J C01G C01M C01L 60.1(8) . . . . ?
C01J C01Q C01T C01L -59.2(8) . . . . ?
C01K C00Y C01F C01Y -0.2(12) . . . . ?
C01K C01V C01Z C01Y -0.3(15) . . . . ?
C01M C01G C01H C011 59.8(9) . . . . ?
C01M C01G C01J C01Q -60.7(8) . . . . ?
C01M C01L C01T C01Q 59.9(8) . . . . ?
C01N C019 C021 C027 0.6(16) . . . . ?
C01O C010 C015 C018 -61.9(8) . . . . ?
C01O C01B C01D C00L -60.9(9) . . . . ?
C01O C01B C01E C018 58.3(8) . . . . ?
C01P C00T C01C C01X 1.0(12) . . . . ?
C01P C020 C025 C01X 1.0(16) . . . . ?
C01R C00Z C016 C01I 63.3(8) . . . . ?
C01R C00Z C01S C022 -60.5(8) . . . . ?
C01R C026 C028 C01I -59.1(12) . . . . ?
C01S C00Z C016 C01I -59.1(8) . . . . ?
C01S C00Z C01R C026 61.1(9) . . . . ?
C01S C022 C024 C026 -60.7(10) . . . . ?
C01T C01L C01M C01G -60.2(8) . . . . ?
C01U C01I C028 C026 -60.6(10) . . . . ?
C01U C022 C024 C026 58.9(9) . . . . ?
C021 C019 C01N C023 -0.8(14) . . . . ?
C022 C024 C026 C01R 60.6(9) . . . . ?
C022 C024 C026 C028 -59.2(9) . . . . ?
C023 C01W C027 C021 -0.7(17) . . . . ?
C024 C026 C028 C01I 60.0(10) . . . . ?
C027 C01W C023 C01N 0.5(17) . . . . ?
C028 C01I C01U C022 57.8(9) . . . . ?

_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 2.546
_oxdiff_exptl_absorpt_empirical_full_min 0.282
