# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_m20181025-h12
_database_code_depnum_ccdc_archive 'CCDC 1971950'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ying Qin  Pei-Lu Zhang'
;College of Pharmacy, Guilin Medical University
China
;
_audit_update_record             
;
2019-12-14 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H56 Cu4 N8 O16 S4'
_chemical_formula_sum            'C48 H56 Cu4 N8 O16 S4'
_chemical_formula_weight         1383.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 S1 Cu1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      tetragonal
_space_group_IT_number           77
_space_group_name_H-M_alt        'P 42'
_space_group_name_Hall           'P 4c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'

_cell_length_a                   14.2730(3)
_cell_length_b                   14.2730(3)
_cell_length_c                   13.9589(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2843.69(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8120
_cell_measurement_theta_min      4.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24081
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.510
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  60.00   1.00    5.00    --   18.63 -99.00  60.00   39
  2  ω    -70.00 -27.00   1.00    5.00    --  -18.94 -38.00  60.00   43
  3  ω    -49.00  50.00   1.00    5.00    --  -18.94  77.00 -90.00   99
  4  ω    -85.00 -26.00   1.00    5.00    --  -18.94 -77.00   0.00   59
  5  ω    -62.00  24.00   1.00    5.00    --  -18.94  19.00 120.00   86
  6  ω    -81.00   8.00   1.00    5.00    --  -18.94 -77.00 150.00   89
  7  ω    -61.00 -36.00   1.00    5.00    --  -18.94-178.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0122278000
_diffrn_orient_matrix_UB_12      -0.0439915000
_diffrn_orient_matrix_UB_13      0.0201289000
_diffrn_orient_matrix_UB_21      -0.0453624000
_diffrn_orient_matrix_UB_22      0.0173219000
_diffrn_orient_matrix_UB_23      0.0107634000
_diffrn_orient_matrix_UB_31      -0.0161595000
_diffrn_orient_matrix_UB_32      -0.0154078000
_diffrn_orient_matrix_UB_33      -0.0453768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4107
_reflns_number_total             5803
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 1620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.079
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H22A-H24C
 2.2 with sigma of 0.001
 C16-C15
 1.39 with sigma of 0.001
 C17-C18
 1.39 with sigma of 0.001
 C3-C4
 1.39 with sigma of 0.001
 C5-C6
 1.39 with sigma of 0.001
3. Others
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C20(H20A,H20B), C22(H22A,H22B), C10(H10A,H10B), C11(H11A,H11B),
 C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C7(H7), C6(H6), C15(H15), C19(H19), C3(H3), C18(H18), C4(H4)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
;
_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
Cu1 Cu 0.07836(7) 0.58741(7) 0.41184(16) 0.0506(4) Uani 1 1 d . . . . .
Cu2 Cu 0.08439(7) 0.42063(7) 0.56321(16) 0.0490(3) Uani 1 1 d . . . . .
S1 S -0.1485(3) 0.5440(3) 0.0298(3) 0.1124(12) Uani 1 1 d . . . . .
O4 O -0.0576(4) 0.5903(4) 0.4262(6) 0.0525(16) Uani 1 1 d . . . . .
O5 O 0.0830(6) 0.2892(5) 0.5849(5) 0.0711(19) Uani 1 1 d . . . . .
O8 O 0.0850(4) 0.5551(4) 0.5460(5) 0.0513(16) Uani 1 1 d . . . . .
O1 O 0.2094(4) 0.5843(6) 0.3935(5) 0.075(2) Uani 1 1 d . . . . .
N3 N 0.1262(5) 0.4514(5) 0.6919(6) 0.0515(16) Uani 1 1 d . . . . .
C1 C 0.2143(6) 0.6413(6) 0.2326(7) 0.056(2) Uani 1 1 d . . . . .
N2 N 0.0526(5) 0.6457(5) 0.2887(6) 0.0520(18) Uani 1 1 d . . . . .
N1 N 0.4145(8) 0.6451(8) 0.0643(10) 0.095(3) Uani 1 1 d . . . . .
C16 C 0.0925(8) 0.0977(8) 0.7523(7) 0.087(4) Uani 1 1 d D . . . .
H16 H 0.084922 0.032994 0.752464 0.105 Uiso 1 1 calc R . . . .
C7 C 0.1137(7) 0.6674(7) 0.2262(7) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.094225 0.701754 0.173229 0.074 Uiso 1 1 calc R . . . .
O2 O 0.4960(7) 0.6224(8) 0.0666(10) 0.122(3) Uani 1 1 d . . . . .
C14 C 0.0961(6) 0.2471(6) 0.6651(8) 0.056(2) Uani 1 1 d . . . . .
C6 C 0.2684(6) 0.6584(7) 0.1524(8) 0.067(2) Uani 1 1 d D . . . .
H6 H 0.241627 0.686583 0.098953 0.080 Uiso 1 1 calc R . . . .
C2 C 0.2544(7) 0.5993(7) 0.3163(8) 0.062(2) Uani 1 1 d . . . . .
C8 C -0.0897(8) 0.6701(8) 0.3751(8) 0.066(3) Uani 1 1 d . . . . .
H8A H -0.071448 0.726874 0.408559 0.080 Uiso 1 1 calc R . . . .
H8B H -0.157458 0.668959 0.370344 0.080 Uiso 1 1 calc R . . . .
C20 C 0.1521(7) 0.5976(6) 0.6109(7) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.142136 0.664762 0.614051 0.068 Uiso 1 1 calc R . . . .
H20B H 0.215455 0.586173 0.588666 0.068 Uiso 1 1 calc R . . . .
C15 C 0.0808(7) 0.1492(7) 0.6686(7) 0.069(3) Uani 1 1 d D . . . .
H15 H 0.062301 0.118260 0.613100 0.083 Uiso 1 1 calc R . . . .
C19 C 0.1324(6) 0.3910(7) 0.7595(7) 0.059(2) Uani 1 1 d . . . . .
H19 H 0.147734 0.414014 0.819776 0.071 Uiso 1 1 calc R . . . .
C5 C 0.3626(6) 0.6339(8) 0.1510(9) 0.074(3) Uani 1 1 d D . . . .
C9 C -0.0457(7) 0.6686(7) 0.2741(8) 0.064(3) Uani 1 1 d . . . . .
H9 H -0.049804 0.731746 0.246859 0.076 Uiso 1 1 calc R . . . .
C21 C 0.1379(6) 0.5547(6) 0.7068(7) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.078130 0.578450 0.731480 0.066 Uiso 1 1 calc R . . . .
O7 O 0.1106(8) 0.0101(7) 0.9236(10) 0.129(4) Uani 1 1 d . . . . .
C17 C 0.1154(8) 0.1451(6) 0.8346(9) 0.078(3) Uani 1 1 d D . . . .
C3 C 0.3504(7) 0.5782(7) 0.3129(6) 0.069(3) Uani 1 1 d D . . . .
H3 H 0.379962 0.554054 0.366873 0.083 Uiso 1 1 calc R . . . .
C13 C 0.1189(7) 0.2945(7) 0.7525(7) 0.059(2) Uani 1 1 d . . . . .
O6 O 0.1401(14) 0.1359(9) 0.9964(11) 0.179(7) Uani 1 1 d . . . . .
N4 N 0.1233(10) 0.0932(10) 0.9227(12) 0.118(4) Uani 1 1 d . . . . .
C18 C 0.1297(8) 0.2414(6) 0.8369(8) 0.077(3) Uani 1 1 d D . . . .
H18 H 0.146269 0.270645 0.893898 0.092 Uiso 1 1 calc R . . . .
C12 C -0.2644(11) 0.5873(13) 0.0394(14) 0.131(6) Uani 1 1 d . . . . .
H12A H -0.306678 0.545013 0.007814 0.196 Uiso 1 1 calc GR . . . .
H12B H -0.268104 0.647835 0.009706 0.196 Uiso 1 1 calc GR . . . .
H12C H -0.281225 0.592404 0.105728 0.196 Uiso 1 1 calc GR . . . .
C22 C 0.2129(7) 0.5803(6) 0.7801(7) 0.065(2) Uani 1 1 d . . . . .
H22A H 0.194147 0.557248 0.842631 0.079 Uiso 1 1 calc DR . . . .
H22B H 0.271213 0.549743 0.762909 0.079 Uiso 1 1 calc R . . . .
S2 S 0.1378(3) 0.7627(2) 0.8035(3) 0.1076(11) Uani 1 1 d . . . . .
C10 C -0.0931(7) 0.6024(8) 0.2082(8) 0.073(3) Uani 1 1 d . . . . .
H10A H -0.072747 0.539467 0.224323 0.088 Uiso 1 1 calc R . . . .
H10B H -0.159910 0.605550 0.220356 0.088 Uiso 1 1 calc R . . . .
C24 C 0.1003(11) 0.6704(10) 0.9088(10) 0.041(5) Uani 0.47(2) 1 d . . P A 1
H24A H 0.082705 0.611737 0.880412 0.062 Uiso 0.47(2) 1 calc GR . P A 1
H24B H 0.048330 0.695323 0.944231 0.062 Uiso 0.47(2) 1 calc GR . P A 1
H24C H 0.152374 0.660807 0.951269 0.062 Uiso 0.47(2) 1 calc DGR . P A 1
C11 C -0.0778(10) 0.6165(11) 0.1043(10) 0.104(4) Uani 1 1 d . . . . .
H11A H -0.012444 0.604497 0.089898 0.124 Uiso 1 1 calc R . . . .
H11B H -0.090521 0.681550 0.088887 0.124 Uiso 1 1 calc R . . . .
C23 C 0.2284(10) 0.6829(9) 0.7857(14) 0.125(6) Uani 1 1 d . . . . .
H23A H 0.259464 0.700988 0.726749 0.150 Uiso 1 1 calc R . . . .
H23B H 0.273206 0.693136 0.836973 0.150 Uiso 1 1 calc R . . . .
C4 C 0.4016(7) 0.5932(7) 0.2297(6) 0.071(3) Uani 1 1 d D . . . .
H4 H 0.464054 0.574849 0.227609 0.086 Uiso 1 1 calc R . . . .
C24A C 0.1222(12) 0.7566(15) 0.9270(15) 0.074(7) Uani 0.53(2) 1 d . . P A 2
H24D H 0.071839 0.797214 0.945630 0.110 Uiso 0.53(2) 1 calc GR . P A 2
H24E H 0.178820 0.775804 0.958575 0.110 Uiso 0.53(2) 1 calc GR . P A 2
H24F H 0.107513 0.693336 0.944930 0.110 Uiso 0.53(2) 1 calc GR . P A 2
O3 O 0.3783(8) 0.6865(14) -0.0020(10) 0.182(7) Uani 1 1 d . . . . .


_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
Cu1 O4 1.951(6) . ?
Cu1 O8 1.930(7) . ?
Cu1 O1 1.888(7) . ?
Cu1 N2 1.945(7) . ?
Cu2 O4 1.956(8) 2_565 ?
Cu2 O5 1.900(7) . ?
Cu2 O8 1.934(6) . ?
Cu2 N3 1.943(8) . ?
S1 C12 1.771(16) . ?
S1 C11 1.781(15) . ?
O4 C8 1.420(12) . ?
O5 C14 1.284(11) . ?
O8 C20 1.451(11) . ?
O1 C2 1.273(12) . ?
N3 C19 1.281(11) . ?
N3 C21 1.498(11) . ?
C1 C7 1.486(13) . ?
C1 C6 1.381(13) . ?
C1 C2 1.433(13) . ?
N2 C7 1.271(11) . ?
N2 C9 1.455(11) . ?
N1 O2 1.208(13) . ?
N1 C5 1.429(15) . ?
N1 O3 1.214(15) . ?
C16 H16 0.9300 . ?
C16 C15 1.3894(15) . ?
C16 C17 1.373(16) . ?
C7 H7 0.9300 . ?
C14 C15 1.415(13) . ?
C14 C13 1.433(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.3895(15) . ?
C2 C3 1.403(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.543(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.487(14) . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C19 C13 1.394(13) . ?
C5 C4 1.360(14) . ?
C9 H9 0.9800 . ?
C9 C10 1.483(15) . ?
C21 H21 0.9800 . ?
C21 C22 1.525(11) . ?
O7 N4 1.199(13) . ?
C17 N4 1.440(17) . ?
C17 C18 1.3897(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.3893(15) . ?
C13 C18 1.409(13) . ?
O6 N4 1.220(18) . ?
C18 H18 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.483(14) . ?
S2 C24 2.045(15) . ?
S2 C23 1.742(14) . ?
S2 C24A 1.74(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.480(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C4 H4 0.9300 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?

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
O8 Cu1 O4 87.4(3) . . ?
O8 Cu1 N2 165.6(3) . . ?
O1 Cu1 O4 178.1(3) . . ?
O1 Cu1 O8 94.4(3) . . ?
O1 Cu1 N2 94.4(3) . . ?
N2 Cu1 O4 83.9(3) . . ?
O5 Cu2 O4 94.3(3) . 2_565 ?
O5 Cu2 O8 177.9(3) . . ?
O5 Cu2 N3 94.5(3) . . ?
O8 Cu2 O4 87.6(3) . 2_565 ?
O8 Cu2 N3 83.7(3) . . ?
N3 Cu2 O4 169.0(3) . 2_565 ?
C12 S1 C11 106.4(8) . . ?
Cu1 O4 Cu2 107.1(3) . 2_565 ?
C8 O4 Cu1 106.6(6) . . ?
C8 O4 Cu2 119.4(6) . 2_565 ?
C14 O5 Cu2 126.9(6) . . ?
Cu1 O8 Cu2 111.0(3) . . ?
C20 O8 Cu1 122.5(5) . . ?
C20 O8 Cu2 109.9(5) . . ?
C2 O1 Cu1 127.7(6) . . ?
C19 N3 Cu2 123.3(7) . . ?
C19 N3 C21 123.5(8) . . ?
C21 N3 Cu2 112.7(5) . . ?
C6 C1 C7 116.6(8) . . ?
C6 C1 C2 120.8(8) . . ?
C2 C1 C7 122.6(9) . . ?
C7 N2 Cu1 125.5(6) . . ?
C7 N2 C9 120.8(8) . . ?
C9 N2 Cu1 113.7(6) . . ?
O2 N1 C5 116.5(12) . . ?
O2 N1 O3 124.2(12) . . ?
O3 N1 C5 118.7(11) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C17 C16 C15 118.2(11) . . ?
C1 C7 H7 117.9 . . ?
N2 C7 C1 124.1(8) . . ?
N2 C7 H7 117.9 . . ?
O5 C14 C15 118.1(9) . . ?
O5 C14 C13 123.7(8) . . ?
C15 C14 C13 118.1(9) . . ?
C1 C6 H6 119.8 . . ?
C1 C6 C5 120.5(9) . . ?
C5 C6 H6 119.8 . . ?
O1 C2 C1 124.0(9) . . ?
O1 C2 C3 119.1(9) . . ?
C3 C2 C1 116.8(9) . . ?
O4 C8 H8A 110.0 . . ?
O4 C8 H8B 110.0 . . ?
O4 C8 C9 108.4(8) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
O8 C20 H20A 110.2 . . ?
O8 C20 H20B 110.2 . . ?
O8 C20 C21 107.5(7) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
C16 C15 C14 122.2(10) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N3 C19 H19 116.4 . . ?
N3 C19 C13 127.2(10) . . ?
C13 C19 H19 116.4 . . ?
C6 C5 N1 119.0(10) . . ?
C4 C5 N1 121.4(8) . . ?
C4 C5 C6 119.5(9) . . ?
N2 C9 C8 105.5(8) . . ?
N2 C9 H9 108.5 . . ?
N2 C9 C10 112.5(8) . . ?
C8 C9 H9 108.5 . . ?
C10 C9 C8 113.0(9) . . ?
C10 C9 H9 108.5 . . ?
N3 C21 H21 107.0 . . ?
N3 C21 C22 114.0(7) . . ?
C20 C21 N3 107.1(7) . . ?
C20 C21 H21 107.0 . . ?
C20 C21 C22 114.2(8) . . ?
C22 C21 H21 107.0 . . ?
C16 C17 N4 118.7(10) . . ?
C16 C17 C18 122.7(10) . . ?
C18 C17 N4 118.6(12) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(9) . . ?
C4 C3 H3 119.7 . . ?
C19 C13 C14 123.8(8) . . ?
C19 C13 C18 117.3(9) . . ?
C18 C13 C14 118.9(9) . . ?
O7 N4 C17 120.4(16) . . ?
O7 N4 O6 121.0(14) . . ?
O6 N4 C17 118.6(12) . . ?
C17 C18 C13 119.8(10) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 112.1(8) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C23 S2 C24 82.8(8) . . ?
C24A S2 C23 101.7(10) . . ?
C9 C10 H10A 108.0 . . ?
C9 C10 H10B 108.0 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 C9 117.0(10) . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C11 H11A 108.7 . . ?
S1 C11 H11B 108.7 . . ?
C10 C11 S1 114.2(10) . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C22 C23 S2 122.8(10) . . ?
C22 C23 H23A 106.6 . . ?
C22 C23 H23B 106.6 . . ?
S2 C23 H23A 106.6 . . ?
S2 C23 H23B 106.6 . . ?
H23A C23 H23B 106.6 . . ?
C5 C4 C3 121.7(9) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
S2 C24A H24D 109.5 . . ?
S2 C24A H24E 109.5 . . ?
S2 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8A O5 0.97 2.48 2.987(13) 112.5 2_565 yes
C8 H8A O7 0.97 2.60 3.504(16) 154.4 4_564 yes
C20 H20A S2 0.97 2.99 3.581(11) 120.4 . yes
C24 H24C S1 0.96 3.12 3.561(17) 109.7 2_566 yes

_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 1.206
_oxdiff_exptl_absorpt_empirical_full_min 0.861
####################################################################### 
# 
# 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_m20180927-1
_database_code_depnum_ccdc_archive 'CCDC 1971952'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ying Qin  Pei-Lu Zhang'
;College of Pharmacy, Guilin Medical University
China
;
_audit_update_record             
;
2019-12-14 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C48 H52 Br4 Cl4 Cu4 N4 O8 S4), 4(H2 O)'
_chemical_formula_sum            'C96 H112 Br8 Cl8 Cu8 N8 O20 S8'
_chemical_formula_weight         3385.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 S1 Br1 Cl1 Cu1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   10.1515(3)
_cell_length_b                   13.6106(4)
_cell_length_c                   22.1971(9)
_cell_angle_alpha                85.732(3)
_cell_angle_beta                 84.872(3)
_cell_angle_gamma                85.986(2)
_cell_volume                     3039.98(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3430
_cell_measurement_theta_min      3.6230
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24959
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.29
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  22.00   1.00    7.00    --   18.63 -99.00-150.00   27
  2  ω     19.00  57.00   1.00    7.00    --   18.63 -99.00 150.00   38
  3  ω    -12.00  61.00   1.00    7.00    --   18.63 -99.00 -90.00   73
  4  ω    -63.00  45.00   1.00    7.00    --  -18.94  19.00 150.00  108
  5  ω    -69.00  25.00   1.00    7.00    --  -18.94 -19.00  90.00   94
  6  ω    -74.00  11.00   1.00    7.00    --  -18.94 -77.00   0.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0032104000
_diffrn_orient_matrix_UB_12      -0.0332451000
_diffrn_orient_matrix_UB_13      -0.0228859000
_diffrn_orient_matrix_UB_21      -0.0107183000
_diffrn_orient_matrix_UB_22      -0.0389523000
_diffrn_orient_matrix_UB_23      0.0225906000
_diffrn_orient_matrix_UB_31      -0.0693992000
_diffrn_orient_matrix_UB_32      0.0109366000
_diffrn_orient_matrix_UB_33      0.0003259000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                14762
_reflns_number_total             20039
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.860
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         20039
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1810
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C60-S5
 1.8 with sigma of 0.01
 C36-S3
 1.8 with sigma of 0.01
 C12-S1
 1.8 with sigma of 0.02
 O2-C8
 1.42 with sigma of 0.001
 C20-O4
 1.42 with sigma of 0.001
 C56-O10
 1.42 with sigma of 0.001
 C92-O16
 1.42 with sigma of 0.001
3. Rigid bond restraints
 S5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C60, S5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C36) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.01
5.a Free rotating group:
 O4W(H4WA,H4WB), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
5.b Ternary CH refined with riding coordinates:
 C81(H81), C21(H21), C69(H69), C57(H57), C93(H93), C9(H9), C33(H33), C45(H45)
5.c Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C8(H8A,H8B), C92(H92A,H92B), C56(H56A,H56B), C70(H70A,H70B),
 C32(H32A,H32B), C94(H94A,H94B), C59(H59A,H59B), C82(H82A,H82B), C22(H22A,H22B),
  C68(H68A,H68B), C58(H58A,H58B), C20(H20A,H20B), C95(H95A,H95B), C44(H44A,
 H44B), C46(H46A,H46B), C83(H83A,H83B), C10(H10A,H10B), C47(H47A,H47B),
 C71(H71A,H71B), C23(H23A,H23B), C34(H34A,H34B), C35(H35A,H35B), C11(H11A,H11B)
5.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C52(H52), C43(H43), C55(H55), C67(H67), C76(H76), C74(H74),
 C90(H90), C31(H31), C62(H62), C16(H16), C50(H50), C6(H6), C30(H30), C79(H79),
 C91(H91), C64(H64), C4(H4), C7(H7), C18(H18), C28(H28), C40(H40), C88(H88),
 C42(H42)
5.e Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C96(H96A,H96B,H96C), C84(H84A,H84B,H84C), C48(H48A,H48B,
 H48C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C60(H60A,H60B,H60C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br6 Br 0.78126(14) 0.91920(11) 0.04330(7) 0.0538(3) Uani 1 d . . . .
Cu5 Cu 0.48523(14) 0.68380(10) 0.33485(7) 0.0338(3) Uani 1 d . . . .
Cu7 Cu 0.29728(15) 0.86893(10) 0.26567(7) 0.0375(3) Uani 1 d . . . .
Cu8 Cu 0.46253(14) 0.71625(10) 0.18487(7) 0.0345(3) Uani 1 d . . . .
Cu6 Cu 0.64431(15) 0.84418(10) 0.25372(7) 0.0373(3) Uani 1 d . . . .
Br7 Br -0.02979(15) 0.86002(11) 0.43871(8) 0.0609(4) Uani 1 d . . . .
Cu2 Cu 0.52751(15) 0.31663(10) 0.82231(7) 0.0408(3) Uani 1 d . . . .
Cu3 Cu 0.53667(15) 0.33019(10) 0.66303(7) 0.0409(3) Uani 1 d . . . .
Br5 Br 0.87579(16) 0.62001(11) 0.44630(9) 0.0720(5) Uani 1 d . . . .
Cu1 Cu 0.37541(19) 0.17090(11) 0.75198(8) 0.0536(4) Uani 1 d . . . .
Cu4 Cu 0.71474(18) 0.15624(11) 0.74036(7) 0.0501(4) Uani 1 d . . . .
Br4 Br 1.03078(18) 0.13479(13) 0.56450(8) 0.0718(4) Uani 1 d . . . .
Br1 Br 0.1938(2) 0.12233(13) 0.95851(8) 0.0815(5) Uani 1 d . . . .
Br2 Br 0.8953(2) 0.28058(13) 0.95013(10) 0.0924(6) Uani 1 d . . . .
Br3 Br 0.12690(17) 0.38445(14) 0.56405(12) 0.0957(7) Uani 1 d . . . .
Br8 Br 0.0642(2) 0.77716(17) 0.08199(16) 0.1434(12) Uani 1 d . . . .
Cl5 Cl 0.6832(3) 0.2635(2) 0.53229(16) 0.0561(8) Uani 1 d . . . .
Cl2 Cl 0.7478(4) 0.6499(3) 1.02618(17) 0.0661(9) Uani 1 d . . . .
Cl7 Cl -0.0715(4) 1.2664(3) 0.41337(18) 0.0761(12) Uani 1 d . . . .
Cl3 Cl 0.3044(4) 0.7360(3) 0.46098(18) 0.0657(10) Uani 1 d . . . .
S6 S 0.3921(4) 1.2140(2) 0.35926(19) 0.0622(9) Uani 1 d . . . .
S7 S 0.4474(4) 1.2249(3) 0.08907(19) 0.0708(11) Uani 1 d . . . .
Cl6 Cl 1.0552(4) 1.2228(3) 0.11110(19) 0.0774(11) Uani 1 d . . . .
S8 S 0.6196(4) 0.3241(3) 0.2392(2) 0.0792(12) Uani 1 d . . . .
S2 S 0.4370(5) 0.7137(3) 0.69944(19) 0.0794(12) Uani 1 d . . . .
Cl1 Cl -0.0011(5) -0.2218(4) 0.9002(2) 0.1007(16) Uani 1 d . . . .
S4 S 0.4570(5) -0.1776(3) 0.9026(2) 0.0814(12) Uani 1 d . . . .
Cl8 Cl 0.1819(4) 0.4266(4) -0.0255(2) 0.0933(14) Uani 1 d . . . .
S3 S 0.9419(8) 0.6147(4) 0.7734(3) 0.136(3) Uani 1 d . . D .
O12 O 0.5402(7) 0.8163(5) 0.3303(3) 0.0335(16) Uani 1 d . . . .
S1 S 0.6361(6) -0.0344(4) 0.5445(3) 0.125(2) Uani 1 d . . D .
O16 O 0.6125(6) 0.7113(5) 0.2327(3) 0.0387(18) Uani 1 d . . D .
O14 O 0.4338(7) 0.8563(5) 0.2003(3) 0.0365(17) Uani 1 d . . . .
O11 O 0.7316(8) 0.8856(6) 0.1774(4) 0.0432(19) Uani 1 d . . . .
Cl4 Cl 1.0650(9) -0.2675(4) 0.6096(4) 0.193(4) Uani 1 d . . . .
O13 O 0.1614(8) 0.8909(5) 0.3292(4) 0.046(2) Uani 1 d . . . .
O15 O 0.3149(8) 0.7174(6) 0.1381(4) 0.052(2) Uani 1 d . . . .
O9 O 0.6318(7) 0.6309(5) 0.3776(4) 0.044(2) Uani 1 d . . . .
O10 O 0.3351(6) 0.7302(5) 0.2884(4) 0.0408(19) Uani 1 d . . D .
O8 O 0.5796(8) 0.1821(5) 0.8072(4) 0.045(2) Uani 1 d . . . .
O2 O 0.4823(9) 0.1986(6) 0.6778(4) 0.060(3) Uani 1 d . . D .
N8 N 0.5316(8) 0.5854(6) 0.1637(4) 0.0289(19) Uani 1 d . . . .
O5 O 0.3837(8) 0.3766(6) 0.6207(4) 0.050(2) Uani 1 d . . . .
N7 N 0.2818(9) 1.0030(6) 0.2313(4) 0.038(2) Uani 1 d . . . .
O6 O 0.6917(8) 0.2940(6) 0.7085(4) 0.0445(19) Uani 1 d . . . .
N5 N 0.3981(8) 0.5608(6) 0.3450(4) 0.035(2) Uani 1 d . . . .
O4 O 0.3876(7) 0.3109(5) 0.7694(4) 0.046(2) Uani 1 d . . D .
N6 N 0.6968(8) 0.9555(6) 0.2951(4) 0.036(2) Uani 1 d . . . .
N2 N 0.4386(10) 0.4428(7) 0.8421(5) 0.043(2) Uani 1 d . . . .
O3 O 0.6614(8) 0.3272(6) 0.8763(5) 0.060(3) Uani 1 d . . . .
O1 O 0.2828(11) 0.1325(6) 0.8270(4) 0.069(3) Uani 1 d . . . .
C19 C 0.4670(12) 0.4982(8) 0.8820(5) 0.045(3) Uani 1 d . . . .
H19 H 0.4091 0.5524 0.8905 0.054 Uiso 1 calc . . R .
N3 N 0.6301(9) 0.4485(6) 0.6388(4) 0.037(2) Uani 1 d . . . .
C26 C 0.3718(11) 0.4576(8) 0.5869(5) 0.038(3) Uani 1 d . . . .
C49 C 0.5452(10) 0.4764(8) 0.4136(5) 0.032(2) Uani 1 d . . . .
N4 N 0.7147(11) 0.0221(6) 0.7788(4) 0.045(3) Uani 1 d . . . .
C80 C 0.4031(12) 0.9236(7) 0.1489(5) 0.039(3) Uani 1 d . . . .
H80A H 0.3325 0.8996 0.1284 0.046 Uiso 1 calc . . R .
H80B H 0.4806 0.9293 0.1202 0.046 Uiso 1 calc . . R .
C52 C 0.7607(11) 0.4398(8) 0.4837(5) 0.037(3) Uani 1 d . . . .
H52 H 0.8344 0.4267 0.5057 0.045 Uiso 1 calc . . R .
O7 O 0.8468(12) 0.1219(7) 0.6768(5) 0.080(3) Uani 1 d . . . .
C61 C 0.8331(10) 1.0249(8) 0.2096(6) 0.040(3) Uani 1 d . . . .
C53 C 0.7474(10) 0.5271(7) 0.4482(5) 0.036(2) Uani 1 d . . . .
C43 C 0.7862(15) -0.0522(9) 0.7580(6) 0.061(4) Uani 1 d . . . .
H43 H 0.7833 -0.1112 0.7819 0.073 Uiso 1 calc . . R .
C81 C 0.3600(11) 1.0234(7) 0.1736(5) 0.037(3) Uani 1 d . . . .
H81 H 0.3037 1.0613 0.1453 0.045 Uiso 1 calc . . R .
C21 C 0.3216(13) 0.4676(9) 0.8085(6) 0.051(3) Uani 1 d . . . .
H21 H 0.2516 0.5008 0.8344 0.061 Uiso 1 calc . . R .
C55 C 0.4306(11) 0.4865(8) 0.3801(5) 0.039(3) Uani 1 d . . . .
H55 H 0.3751 0.4344 0.3843 0.047 Uiso 1 calc . . R .
N1 N 0.3548(10) 0.0449(7) 0.7174(4) 0.044(2) Uani 1 d . . . .
C77 C 0.0141(10) 0.9788(8) 0.3971(6) 0.041(3) Uani 1 d . . . .
C73 C 0.1270(9) 1.0669(7) 0.3114(5) 0.032(2) Uani 1 d . . . .
C65 C 0.8427(11) 0.9898(9) 0.1048(5) 0.040(3) Uani 1 d . . . .
C67 C 0.7841(11) 1.0158(8) 0.2723(5) 0.038(2) Uani 1 d . . . .
H67 H 0.8175 1.0562 0.2985 0.045 Uiso 1 calc . . R .
C76 C -0.0448(11) 1.0673(9) 0.4170(6) 0.045(3) Uani 1 d . . . .
H76 H -0.1048 1.0679 0.4513 0.054 Uiso 1 calc . . R .
C74 C 0.0669(11) 1.1542(8) 0.3338(5) 0.042(3) Uani 1 d . . . .
H74 H 0.0835 1.2137 0.3119 0.050 Uiso 1 calc . . R .
C8 C 0.4407(12) 0.1431(7) 0.6320(4) 0.048(3) Uani 1 d . . D .
H8A H 0.5032 0.1469 0.5963 0.057 Uiso 1 calc . . R .
H8B H 0.3544 0.1691 0.6205 0.057 Uiso 1 calc . . R .
C66 C 0.7989(11) 0.9608(8) 0.1669(5) 0.038(3) Uani 1 d . . . .
C92 C 0.7150(9) 0.6447(7) 0.2093(6) 0.043(3) Uani 1 d . . D .
H92A H 0.7806 0.6295 0.2384 0.051 Uiso 1 calc . . R .
H92B H 0.7586 0.6732 0.1721 0.051 Uiso 1 calc . . R .
C69 C 0.6416(10) 0.9585(7) 0.3577(5) 0.035(2) Uani 1 d . . . .
H69 H 0.7072 0.9792 0.3832 0.042 Uiso 1 calc . . R .
C90 C 0.3368(11) 0.4950(9) 0.0528(6) 0.044(3) Uani 1 d . . . .
H90 H 0.3885 0.4366 0.0474 0.053 Uiso 1 calc . . R .
C31 C 0.5888(11) 0.5202(7) 0.6034(5) 0.034(2) Uani 1 d . . . .
H31 H 0.6446 0.5717 0.5948 0.041 Uiso 1 calc . . R .
C17 C 0.7152(12) 0.5512(9) 0.9844(6) 0.047(3) Uani 1 d . . . .
C78 C 0.1049(10) 0.9763(8) 0.3435(5) 0.036(3) Uani 1 d . . . .
C62 C 0.9120(11) 1.1032(9) 0.1913(6) 0.047(3) Uani 1 d . . . .
H62 H 0.9347 1.1429 0.2207 0.057 Uiso 1 calc . . R .
C54 C 0.6404(11) 0.5474(7) 0.4119(6) 0.038(3) Uani 1 d . . . .
C86 C 0.2915(11) 0.6532(9) 0.1024(6) 0.048(3) Uani 1 d . . . .
C16 C 0.7978(14) 0.4681(10) 0.9861(7) 0.057(3) Uani 1 d . . . .
H16 H 0.8685 0.4621 1.0103 0.068 Uiso 1 calc . . R .
C56 C 0.2271(8) 0.6698(6) 0.3043(5) 0.037(3) Uani 1 d . . D .
H56A H 0.1653 0.6780 0.2731 0.044 Uiso 1 calc . . R .
H56B H 0.1806 0.6885 0.3422 0.044 Uiso 1 calc . . R .
C50 C 0.5609(10) 0.3883(8) 0.4523(5) 0.038(3) Uani 1 d . . . .
H50 H 0.4983 0.3412 0.4541 0.046 Uiso 1 calc . . R .
C25 C 0.4672(11) 0.5303(8) 0.5757(5) 0.036(2) Uani 1 d . . . .
C85 C 0.3727(10) 0.5649(8) 0.0919(6) 0.040(3) Uani 1 d . . . .
C70 C 0.5158(11) 1.0263(8) 0.3630(6) 0.049(3) Uani 1 d . . . .
H70A H 0.4608 1.0138 0.3312 0.058 Uiso 1 calc . . R .
H70B H 0.4667 1.0102 0.4016 0.058 Uiso 1 calc . . R .
C6 C 0.1391(13) -0.1077(10) 0.8195(7) 0.057(3) Uani 1 d . . . .
H6 H 0.1291 -0.1545 0.7920 0.068 Uiso 1 calc . . R .
C14 C 0.6706(11) 0.3961(9) 0.9120(6) 0.045(3) Uani 1 d . . . .
C30 C 0.4419(13) 0.6144(9) 0.5369(6) 0.048(3) Uani 1 d . . . .
H30 H 0.5058 0.6606 0.5299 0.057 Uiso 1 calc . . R .
C32 C 0.8017(13) 0.3384(9) 0.6772(6) 0.051(3) Uani 1 d . . . .
H32A H 0.8281 0.3057 0.6403 0.061 Uiso 1 calc . . R .
H32B H 0.8758 0.3318 0.7023 0.061 Uiso 1 calc . . R .
C29 C 0.3291(11) 0.6308(8) 0.5095(5) 0.039(3) Uani 1 d . . . .
C38 C 0.8964(14) 0.0354(9) 0.6639(6) 0.056(4) Uani 1 d . . . .
O4W O 0.892(2) 0.2096(14) 0.8018(8) 0.154(7) Uani 1 d . . . .
H4WA H 0.9718 0.1851 0.8008 0.232 Uiso 1 d . . G .
H4WB H 0.8995 0.2717 0.7989 0.232 Uiso 1 d . . G .
C51 C 0.6654(10) 0.3721(8) 0.4864(5) 0.037(3) Uani 1 d . . . .
C94 C 0.7479(11) 0.4770(8) 0.1662(6) 0.045(3) Uani 1 d . . . .
H94A H 0.8323 0.4805 0.1830 0.055 Uiso 1 calc . . R .
H94B H 0.7600 0.4982 0.1235 0.055 Uiso 1 calc . . R .
C79 C 0.2117(10) 1.0763(7) 0.2572(6) 0.038(3) Uani 1 d . . . .
H79 H 0.2185 1.1393 0.2383 0.045 Uiso 1 calc . . R .
C57 C 0.2822(11) 0.5616(8) 0.3108(6) 0.045(3) Uani 1 d . . . .
H57 H 0.3153 0.5440 0.2699 0.054 Uiso 1 calc . . R .
C91 C 0.4890(10) 0.5384(7) 0.1238(5) 0.037(3) Uani 1 d . . . .
H91 H 0.5374 0.4805 0.1137 0.044 Uiso 1 calc . . R .
C64 C 0.9207(11) 1.0653(10) 0.0884(6) 0.048(3) Uani 1 d . . . .
H64 H 0.9498 1.0779 0.0479 0.058 Uiso 1 calc . . R .
C27 C 0.2603(11) 0.4791(10) 0.5561(7) 0.054(4) Uani 1 d . . . .
C93 C 0.6480(10) 0.5503(7) 0.1971(5) 0.036(2) Uani 1 d . . . .
H93 H 0.6152 0.5191 0.2363 0.043 Uiso 1 calc . . R .
C2 C 0.2244(13) 0.0505(10) 0.8410(6) 0.054(3) Uani 1 d . . . .
C59 C 0.0593(17) 0.4931(11) 0.2925(8) 0.076(5) Uani 1 d . . . .
H59A H 0.0019 0.5516 0.3004 0.092 Uiso 1 calc . . R .
H59B H 0.0088 0.4361 0.3050 0.092 Uiso 1 calc . . R .
C82 C 0.4785(10) 1.0841(8) 0.1834(5) 0.040(2) Uani 1 d . . . .
H82A H 0.4469 1.1372 0.2089 0.048 Uiso 1 calc . . R .
H82B H 0.5419 1.0418 0.2052 0.048 Uiso 1 calc . . R .
C75 C -0.0113(12) 1.1565(9) 0.3839(6) 0.048(3) Uani 1 d . . . .
C13 C 0.5848(12) 0.4818(9) 0.9154(6) 0.046(3) Uani 1 d . . . .
C22 C 0.3561(13) 0.5344(8) 0.7510(6) 0.051(3) Uani 1 d . . . .
H22A H 0.4277 0.5022 0.7263 0.061 Uiso 1 calc . . R .
H22B H 0.2796 0.5443 0.7274 0.061 Uiso 1 calc . . R .
C15 C 0.7738(13) 0.3929(10) 0.9510(7) 0.060(3) Uani 1 d . . . .
C9 C 0.4337(13) 0.0372(8) 0.6573(5) 0.044(3) Uani 1 d . . . .
H9 H 0.5236 0.0109 0.6647 0.053 Uiso 1 calc . . R .
C33 C 0.7651(12) 0.4472(8) 0.6618(6) 0.046(3) Uani 1 d . . . .
H33 H 0.8277 0.4717 0.6289 0.056 Uiso 1 calc . . R .
C68 C 0.6090(12) 0.8510(8) 0.3757(6) 0.045(3) Uani 1 d . . . .
H68A H 0.6902 0.8102 0.3805 0.054 Uiso 1 calc . . R .
H68B H 0.5550 0.8476 0.4141 0.054 Uiso 1 calc . . R .
C58 C 0.1792(12) 0.4911(9) 0.3325(7) 0.057(4) Uani 1 d . . . .
H58A H 0.1454 0.5054 0.3734 0.068 Uiso 1 calc . . R .
H58B H 0.2211 0.4247 0.3344 0.068 Uiso 1 calc . . R .
C45 C 0.6251(14) 0.0115(8) 0.8344(5) 0.049(3) Uani 1 d . . . .
H45 H 0.5405 -0.0099 0.8236 0.059 Uiso 1 calc . . R .
C4 C 0.0991(13) -0.0498(12) 0.9186(7) 0.066(4) Uani 1 d . . . .
H4 H 0.0612 -0.0580 0.9582 0.080 Uiso 1 calc . . R .
C20 C 0.2757(10) 0.3707(9) 0.7910(7) 0.058(4) Uani 1 d . . D .
H20A H 0.2301 0.3369 0.8260 0.070 Uiso 1 calc . . R .
H20B H 0.2146 0.3831 0.7598 0.070 Uiso 1 calc . . R .
C95 C 0.7122(13) 0.3664(8) 0.1716(7) 0.059(4) Uani 1 d . . . .
H95A H 0.7942 0.3255 0.1675 0.071 Uiso 1 calc . . R .
H95B H 0.6625 0.3558 0.1376 0.071 Uiso 1 calc . . R .
C5 C 0.0853(12) -0.1204(11) 0.8771(7) 0.057(3) Uani 1 d . . . .
C7 C 0.2822(14) -0.0224(9) 0.7404(6) 0.056(3) Uani 1 d . . . .
H7 H 0.2735 -0.0756 0.7174 0.067 Uiso 1 calc . . R .
C44 C 0.6026(15) 0.1129(9) 0.8557(6) 0.055(3) Uani 1 d . . . .
H44A H 0.5268 0.1152 0.8856 0.066 Uiso 1 calc . . R .
H44B H 0.6795 0.1294 0.8749 0.066 Uiso 1 calc . . R .
C18 C 0.6071(11) 0.5602(8) 0.9516(5) 0.042(3) Uani 1 d . . . .
H18 H 0.5493 0.6163 0.9528 0.051 Uiso 1 calc . . R .
C28 C 0.2375(13) 0.5622(10) 0.5178(6) 0.053(3) Uani 1 d . . . .
H28 H 0.1602 0.5709 0.4979 0.063 Uiso 1 calc . . R .
C3 C 0.1676(15) 0.0301(10) 0.9006(7) 0.060(4) Uani 1 d . . . .
C40 C 1.0304(14) -0.0698(11) 0.5939(8) 0.071(5) Uani 1 d . . . .
H40 H 1.0800 -0.0740 0.5568 0.086 Uiso 1 calc . . R .
C46 C 0.6758(15) -0.0612(9) 0.8858(6) 0.057(3) Uani 1 d . . . .
H46A H 0.7719 -0.0627 0.8818 0.069 Uiso 1 calc . . R .
H46B H 0.6466 -0.0331 0.9240 0.069 Uiso 1 calc . . R .
C72 C 0.3187(15) 1.1868(11) 0.4326(8) 0.082(5) Uani 1 d . . . .
H72A H 0.2709 1.1283 0.4331 0.124 Uiso 1 calc . . GR .
H72B H 0.2586 1.2410 0.4444 0.124 Uiso 1 calc . . GR .
H72C H 0.3862 1.1762 0.4604 0.124 Uiso 1 calc . . GR .
C63 C 0.9581(12) 1.1247(10) 0.1319(6) 0.051(3) Uani 1 d . . . .
C37 C 0.8686(13) -0.0542(9) 0.7030(7) 0.055(3) Uani 1 d . . . .
C89 C 0.2236(15) 0.5158(13) 0.0231(7) 0.070(4) Uani 1 d . . . .
C83 C 0.5488(12) 1.1278(8) 0.1260(6) 0.049(3) Uani 1 d . . . .
H83A H 0.5723 1.0762 0.0984 0.058 Uiso 1 calc . . R .
H83B H 0.6301 1.1543 0.1355 0.058 Uiso 1 calc . . R .
C39 C 0.9809(12) 0.0232(9) 0.6132(6) 0.047(3) Uani 1 d . . . .
C1 C 0.2118(13) -0.0226(9) 0.8001(6) 0.050(3) Uani 1 d . . . .
C10 C 0.3791(18) -0.0273(10) 0.6145(6) 0.069(4) Uani 1 d . . . .
H10A H 0.3843 -0.0950 0.6315 0.083 Uiso 1 calc . . R .
H10B H 0.2863 -0.0073 0.6111 0.083 Uiso 1 calc . . R .
C47 C 0.6373(17) -0.1655(10) 0.8906(7) 0.083(5) Uani 1 d . . . .
H47A H 0.6794 -0.2011 0.9240 0.099 Uiso 1 calc . . R .
H47B H 0.6707 -0.1962 0.8537 0.099 Uiso 1 calc . . R .
C41 C 1.0060(19) -0.1517(11) 0.6288(9) 0.089(6) Uani 1 d . . . .
C71 C 0.5396(13) 1.1311(9) 0.3587(7) 0.060(4) Uani 1 d . . . .
H71A H 0.5948 1.1458 0.3216 0.072 Uiso 1 calc . . R .
H71B H 0.5891 1.1442 0.3923 0.072 Uiso 1 calc . . R .
C87 C 0.1801(14) 0.6653(11) 0.0673(8) 0.071(4) Uani 1 d . . . .
C88 C 0.1427(16) 0.5993(13) 0.0317(8) 0.081(5) Uani 1 d . . . .
H88 H 0.0638 0.6098 0.0132 0.097 Uiso 1 calc . . R .
C23 C 0.3969(19) 0.6327(9) 0.7666(7) 0.081(5) Uani 1 d . . . .
H23A H 0.4736 0.6225 0.7900 0.098 Uiso 1 calc . . R .
H23B H 0.3254 0.6643 0.7917 0.098 Uiso 1 calc . . R .
C96 C 0.7361(18) 0.3412(12) 0.2935(8) 0.087(5) Uani 1 d . . . .
H96A H 0.8224 0.3147 0.2792 0.130 Uiso 1 calc . . GR .
H96B H 0.7086 0.3078 0.3317 0.130 Uiso 1 calc . . GR .
H96C H 0.7394 0.4104 0.2986 0.130 Uiso 1 calc . . GR .
C84 C 0.521(2) 1.2210(16) 0.0149(8) 0.119(8) Uani 1 d . . . .
H84A H 0.4578 1.2443 -0.0132 0.179 Uiso 1 calc . . GR .
H84B H 0.5521 1.1543 0.0075 0.179 Uiso 1 calc . . GR .
H84C H 0.5951 1.2623 0.0098 0.179 Uiso 1 calc . . GR .
C34 C 0.7669(18) 0.5087(11) 0.7136(9) 0.089(6) Uani 1 d . . . .
H34A H 0.7290 0.4743 0.7503 0.107 Uiso 1 calc . . R .
H34B H 0.7142 0.5701 0.7066 0.107 Uiso 1 calc . . R .
C35 C 0.909(2) 0.5306(16) 0.7214(12) 0.130(9) Uani 1 d . . . .
H35A H 0.9487 0.5540 0.6819 0.156 Uiso 1 calc . . R .
H35B H 0.9566 0.4683 0.7324 0.156 Uiso 1 calc . . R .
O1W O 0.143(3) 0.239(2) 0.7011(11) 0.245(15) Uani 1 d . . . .
H1WA H 0.1066 0.2099 0.6749 0.368 Uiso 1 d . . G .
H1WB H 0.1702 0.1929 0.7256 0.368 Uiso 1 d . . G .
O2W O -0.113(3) 0.752(2) 0.2977(16) 0.253(16) Uani 1 d . . . .
H2WA H -0.0605 0.7537 0.3252 0.380 Uiso 1 d . . G .
H2WB H -0.1576 0.7018 0.3086 0.380 Uiso 1 d . . G .
C11 C 0.4499(18) -0.0229(13) 0.5529(8) 0.089(5) Uani 1 d . . . .
H11A H 0.4220 0.0394 0.5322 0.107 Uiso 1 calc . . R .
H11B H 0.4188 -0.0748 0.5311 0.107 Uiso 1 calc . . R .
C48 C 0.428(2) -0.1503(17) 0.9815(10) 0.119(8) Uani 1 d . . . .
H48A H 0.4487 -0.0835 0.9857 0.178 Uiso 1 calc . . GR .
H48B H 0.4840 -0.1945 1.0054 0.178 Uiso 1 calc . . GR .
H48C H 0.3371 -0.1585 0.9952 0.178 Uiso 1 calc . . GR .
C42 C 0.9198(18) -0.1459(11) 0.6869(8) 0.083(5) Uani 1 d . . . .
H42 H 0.9013 -0.2025 0.7114 0.099 Uiso 1 calc . . R .
O3W O 0.113(3) 0.830(3) 0.2000(17) 0.285(17) Uani 1 d . . . .
H3WA H 0.0680 0.8637 0.2260 0.427 Uiso 1 d . . G .
H3WB H 0.1471 0.8720 0.1742 0.427 Uiso 1 d . . G .
C12 C 0.644(3) -0.1596(13) 0.5582(13) 0.156(10) Uani 1 d . . D U
H12A H 0.6676 -0.1903 0.5208 0.234 Uiso 1 calc . . GR .
H12B H 0.5600 -0.1802 0.5756 0.234 Uiso 1 calc . . GR .
H12C H 0.7106 -0.1787 0.5859 0.234 Uiso 1 calc . . GR .
C24 C 0.560(2) 0.7872(16) 0.7276(12) 0.133(9) Uani 1 d . . . .
H24A H 0.6357 0.7903 0.6986 0.199 Uiso 1 calc . . GR .
H24B H 0.5863 0.7570 0.7654 0.199 Uiso 1 calc . . GR .
H24C H 0.5217 0.8527 0.7334 0.199 Uiso 1 calc . . GR .
S5 S 0.1043(5) 0.4930(5) 0.2109(3) 0.1101(18) Uani 1 d . . D U
C60 C 0.2089(16) 0.3833(9) 0.2037(8) 0.110(6) Uani 1 d . . D U
H60A H 0.2972 0.4003 0.1898 0.165 Uiso 1 calc . . GR .
H60B H 0.1760 0.3437 0.1751 0.165 Uiso 1 calc . . GR .
H60C H 0.2099 0.3468 0.2424 0.165 Uiso 1 calc . . GR .
C36 C 0.921(3) 0.5432(18) 0.8443(8) 0.154(10) Uani 1 d . . D U
H36A H 0.9417 0.4747 0.8379 0.231 Uiso 1 calc . . GR .
H36B H 0.8303 0.5521 0.8609 0.231 Uiso 1 calc . . GR .
H36C H 0.9784 0.5645 0.8719 0.231 Uiso 1 calc . . GR .


_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
Br6 C65 1.899(12) . ?
Cu5 O12 1.918(7) . ?
Cu5 O9 1.905(7) . ?
Cu5 O10 1.958(7) . ?
Cu5 N5 1.937(8) . ?
Cu7 O14 1.924(7) . ?
Cu7 O13 1.908(8) . ?
Cu7 O10 1.939(7) . ?
Cu7 N7 1.927(9) . ?
Cu8 O16 1.927(7) . ?
Cu8 O14 1.959(7) . ?
Cu8 O15 1.897(8) . ?
Cu8 N8 1.943(8) . ?
Cu6 O12 1.947(8) . ?
Cu6 O16 1.957(7) . ?
Cu6 O11 1.905(8) . ?
Cu6 N6 1.957(9) . ?
Br7 C77 1.863(13) . ?
Cu2 O8 1.915(7) . ?
Cu2 O4 1.931(8) . ?
Cu2 N2 1.944(9) . ?
Cu2 O3 1.911(9) . ?
Cu3 O2 1.908(8) . ?
Cu3 O5 1.931(9) . ?
Cu3 O6 1.959(8) . ?
Cu3 N3 1.944(9) . ?
Br5 C53 1.875(11) . ?
Cu1 O2 1.918(10) . ?
Cu1 O4 1.986(8) . ?
Cu1 O1 1.894(10) . ?
Cu1 N1 1.962(9) . ?
Cu4 O8 1.963(8) . ?
Cu4 O6 1.960(8) . ?
Cu4 N4 1.957(9) . ?
Cu4 O7 1.918(10) . ?
Br4 C39 1.870(12) . ?
Br1 C3 1.909(14) . ?
Br2 C15 1.896(13) . ?
Br3 C27 1.921(12) . ?
Br8 C87 1.888(15) . ?
Cl5 C51 1.739(11) . ?
Cl2 C17 1.753(12) . ?
Cl7 C75 1.727(11) . ?
Cl3 C29 1.743(12) . ?
S6 C72 1.753(19) . ?
S6 C71 1.810(12) . ?
S7 C83 1.810(11) . ?
S7 C84 1.75(2) . ?
Cl6 C63 1.726(14) . ?
S8 C95 1.779(16) . ?
S8 C96 1.800(16) . ?
S2 C23 1.820(17) . ?
S2 C24 1.831(19) . ?
Cl1 C5 1.710(14) . ?
S4 C47 1.843(18) . ?
S4 C48 1.81(2) . ?
Cl8 C89 1.781(16) . ?
S3 C35 1.753(19) . ?
S3 C36 1.791(10) . ?
O12 C68 1.403(12) . ?
S1 C11 1.879(19) . ?
S1 C12 1.707(17) . ?
O16 C92 1.4197(10) . ?
O14 C80 1.450(12) . ?
O11 C66 1.267(13) . ?
Cl4 C41 1.716(15) . ?
O13 C78 1.306(12) . ?
O15 C86 1.269(15) . ?
O9 C54 1.323(12) . ?
O10 C56 1.4200(10) . ?
O8 C44 1.402(15) . ?
O2 C8 1.4201(10) . ?
N8 C91 1.254(13) . ?
N8 C93 1.483(12) . ?
O5 C26 1.292(14) . ?
N7 C81 1.464(15) . ?
N7 C79 1.321(13) . ?
O6 C32 1.410(15) . ?
N5 C55 1.273(13) . ?
N5 C57 1.455(13) . ?
O4 C20 1.4198(10) . ?
N6 C67 1.294(14) . ?
N6 C69 1.455(14) . ?
N2 C19 1.270(14) . ?
N2 C21 1.465(15) . ?
O3 C14 1.284(14) . ?
O1 C2 1.306(15) . ?
C19 H19 0.9300 . ?
C19 C13 1.458(17) . ?
N3 C31 1.278(13) . ?
N3 C33 1.503(15) . ?
C26 C25 1.425(15) . ?
C26 C27 1.377(17) . ?
C49 C55 1.429(15) . ?
C49 C54 1.410(15) . ?
C49 C50 1.431(15) . ?
N4 C43 1.293(15) . ?
N4 C45 1.469(15) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.525(14) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(15) . ?
C52 C51 1.377(15) . ?
O7 C38 1.290(14) . ?
C61 C67 1.436(17) . ?
C61 C66 1.415(16) . ?
C61 C62 1.393(16) . ?
C53 C54 1.409(15) . ?
C43 H43 0.9300 . ?
C43 C37 1.417(19) . ?
C81 H81 0.9800 . ?
C81 C82 1.546(15) . ?
C21 H21 0.9800 . ?
C21 C22 1.539(18) . ?
C21 C20 1.517(17) . ?
C55 H55 0.9300 . ?
N1 C9 1.500(14) . ?
N1 C7 1.265(15) . ?
C77 C76 1.391(15) . ?
C77 C78 1.440(16) . ?
C73 C74 1.401(14) . ?
C73 C78 1.400(15) . ?
C73 C79 1.418(15) . ?
C65 C66 1.445(16) . ?
C65 C64 1.350(17) . ?
C67 H67 0.9300 . ?
C76 H76 0.9300 . ?
C76 C75 1.418(18) . ?
C74 H74 0.9300 . ?
C74 C75 1.309(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(15) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.548(15) . ?
C69 H69 0.9800 . ?
C69 C70 1.524(15) . ?
C69 C68 1.538(14) . ?
C90 H90 0.9300 . ?
C90 C85 1.420(16) . ?
C90 C89 1.377(17) . ?
C31 H31 0.9300 . ?
C31 C25 1.422(15) . ?
C17 C16 1.360(17) . ?
C17 C18 1.365(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.377(18) . ?
C86 C85 1.431(16) . ?
C86 C87 1.423(18) . ?
C16 H16 0.9300 . ?
C16 C15 1.378(18) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.539(14) . ?
C50 H50 0.9300 . ?
C50 C51 1.354(15) . ?
C25 C30 1.404(16) . ?
C85 C91 1.441(15) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.458(16) . ?
C6 H6 0.9300 . ?
C6 C5 1.349(19) . ?
C6 C1 1.435(17) . ?
C14 C13 1.409(16) . ?
C14 C15 1.415(17) . ?
C30 H30 0.9300 . ?
C30 C29 1.342(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.523(15) . ?
C29 C28 1.355(18) . ?
C38 C37 1.473(18) . ?
C38 C39 1.365(18) . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8503 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C93 1.526(14) . ?
C94 C95 1.566(16) . ?
C79 H79 0.9300 . ?
C57 H57 0.9800 . ?
C57 C58 1.493(16) . ?
C91 H91 0.9300 . ?
C64 H64 0.9300 . ?
C64 C63 1.397(18) . ?
C27 C28 1.383(19) . ?
C93 H93 0.9800 . ?
C2 C3 1.412(19) . ?
C2 C1 1.414(19) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C58 1.566(18) . ?
C59 S5 1.828(19) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.508(16) . ?
C13 C18 1.425(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.500(17) . ?
C9 H9 0.9800 . ?
C9 C10 1.505(16) . ?
C33 H33 0.9800 . ?
C33 C34 1.47(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C45 H45 0.9800 . ?
C45 C44 1.489(15) . ?
C45 C46 1.553(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(2) . ?
C4 C3 1.35(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C1 1.449(18) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C18 H18 0.9300 . ?
C28 H28 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.411(16) . ?
C40 C41 1.33(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.493(19) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C37 C42 1.378(17) . ?
C89 C88 1.37(2) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.49(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C41 C42 1.50(2) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C87 C88 1.33(2) . ?
C88 H88 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.52(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8504 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C42 H42 0.9300 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8498 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S5 C60 1.779(9) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
O12 Cu5 O10 89.3(3) . . ?
O12 Cu5 N5 169.3(3) . . ?
O9 Cu5 O12 93.7(3) . . ?
O9 Cu5 O10 176.3(3) . . ?
O9 Cu5 N5 93.1(3) . . ?
N5 Cu5 O10 84.1(3) . . ?
O14 Cu7 O10 87.7(3) . . ?
O14 Cu7 N7 82.3(3) . . ?
O13 Cu7 O14 176.1(3) . . ?
O13 Cu7 O10 96.1(3) . . ?
O13 Cu7 N7 93.8(4) . . ?
N7 Cu7 O10 170.0(4) . . ?
O16 Cu8 O14 87.5(3) . . ?
O16 Cu8 N8 84.5(3) . . ?
O15 Cu8 O16 178.4(3) . . ?
O15 Cu8 O14 94.0(3) . . ?
O15 Cu8 N8 94.2(3) . . ?
N8 Cu8 O14 167.0(3) . . ?
O12 Cu6 O16 87.7(3) . . ?
O12 Cu6 N6 83.1(3) . . ?
O11 Cu6 O12 172.9(3) . . ?
O11 Cu6 O16 96.5(3) . . ?
O11 Cu6 N6 94.2(4) . . ?
N6 Cu6 O16 163.3(3) . . ?
O8 Cu2 O4 88.2(3) . . ?
O8 Cu2 N2 168.1(4) . . ?
O4 Cu2 N2 84.6(3) . . ?
O3 Cu2 O8 94.2(3) . . ?
O3 Cu2 O4 177.4(3) . . ?
O3 Cu2 N2 92.8(4) . . ?
O2 Cu3 O5 94.2(4) . . ?
O2 Cu3 O6 89.8(4) . . ?
O2 Cu3 N3 166.2(4) . . ?
O5 Cu3 O6 175.3(3) . . ?
O5 Cu3 N3 93.5(4) . . ?
N3 Cu3 O6 83.2(4) . . ?
O2 Cu1 O4 87.6(3) . . ?
O2 Cu1 N1 83.9(4) . . ?
O1 Cu1 O2 174.1(4) . . ?
O1 Cu1 O4 96.0(3) . . ?
O1 Cu1 N1 93.3(4) . . ?
N1 Cu1 O4 167.6(4) . . ?
O6 Cu4 O8 90.2(3) . . ?
N4 Cu4 O8 82.3(4) . . ?
N4 Cu4 O6 172.1(4) . . ?
O7 Cu4 O8 176.2(4) . . ?
O7 Cu4 O6 93.6(4) . . ?
O7 Cu4 N4 94.0(4) . . ?
C72 S6 C71 101.2(7) . . ?
C84 S7 C83 99.4(8) . . ?
C95 S8 C96 99.6(7) . . ?
C23 S2 C24 100.4(9) . . ?
C48 S4 C47 100.2(9) . . ?
C35 S3 C36 102.2(13) . . ?
Cu5 O12 Cu6 109.8(3) . . ?
C68 O12 Cu5 121.9(6) . . ?
C68 O12 Cu6 106.7(6) . . ?
C12 S1 C11 93.9(11) . . ?
Cu8 O16 Cu6 110.0(3) . . ?
C92 O16 Cu8 110.4(6) . . ?
C92 O16 Cu6 122.8(6) . . ?
Cu7 O14 Cu8 108.1(4) . . ?
C80 O14 Cu7 110.4(6) . . ?
C80 O14 Cu8 116.5(6) . . ?
C66 O11 Cu6 125.7(7) . . ?
C78 O13 Cu7 126.4(8) . . ?
C86 O15 Cu8 127.1(7) . . ?
C54 O9 Cu5 127.6(7) . . ?
Cu7 O10 Cu5 122.0(4) . . ?
C56 O10 Cu5 110.2(6) . . ?
C56 O10 Cu7 118.5(6) . . ?
Cu2 O8 Cu4 118.2(4) . . ?
C44 O8 Cu2 120.0(7) . . ?
C44 O8 Cu4 108.3(7) . . ?
Cu3 O2 Cu1 116.3(4) . . ?
C8 O2 Cu3 123.4(7) . . ?
C8 O2 Cu1 109.1(7) . . ?
C91 N8 Cu8 124.4(7) . . ?
C91 N8 C93 123.5(8) . . ?
C93 N8 Cu8 111.9(6) . . ?
C26 O5 Cu3 126.0(8) . . ?
C81 N7 Cu7 115.9(6) . . ?
C79 N7 Cu7 124.8(8) . . ?
C79 N7 C81 119.2(9) . . ?
Cu3 O6 Cu4 117.0(4) . . ?
C32 O6 Cu3 108.2(7) . . ?
C32 O6 Cu4 118.4(7) . . ?
C55 N5 Cu5 125.5(7) . . ?
C55 N5 C57 121.0(9) . . ?
C57 N5 Cu5 113.4(7) . . ?
Cu2 O4 Cu1 108.2(3) . . ?
C20 O4 Cu2 109.0(7) . . ?
C20 O4 Cu1 122.4(7) . . ?
C67 N6 Cu6 124.3(8) . . ?
C67 N6 C69 121.2(9) . . ?
C69 N6 Cu6 114.1(7) . . ?
C19 N2 Cu2 127.1(8) . . ?
C19 N2 C21 120.2(10) . . ?
C21 N2 Cu2 112.5(7) . . ?
C14 O3 Cu2 127.7(7) . . ?
C2 O1 Cu1 127.0(8) . . ?
N2 C19 H19 118.1 . . ?
N2 C19 C13 123.9(10) . . ?
C13 C19 H19 118.1 . . ?
C31 N3 Cu3 125.3(8) . . ?
C31 N3 C33 120.6(9) . . ?
C33 N3 Cu3 114.0(7) . . ?
O5 C26 C25 126.3(10) . . ?
O5 C26 C27 120.1(11) . . ?
C27 C26 C25 113.6(11) . . ?
C55 C49 C50 116.6(10) . . ?
C54 C49 C55 124.7(10) . . ?
C54 C49 C50 118.7(9) . . ?
C43 N4 Cu4 123.9(9) . . ?
C43 N4 C45 121.7(10) . . ?
C45 N4 Cu4 114.4(6) . . ?
O14 C80 H80A 110.3 . . ?
O14 C80 H80B 110.3 . . ?
O14 C80 C81 107.1(8) . . ?
H80A C80 H80B 108.6 . . ?
C81 C80 H80A 110.3 . . ?
C81 C80 H80B 110.3 . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(10) . . ?
C38 O7 Cu4 128.5(10) . . ?
C66 C61 C67 122.4(10) . . ?
C62 C61 C67 117.0(10) . . ?
C62 C61 C66 120.6(11) . . ?
C52 C53 Br5 119.8(8) . . ?
C52 C53 C54 121.5(10) . . ?
C54 C53 Br5 118.7(8) . . ?
N4 C43 H43 116.2 . . ?
N4 C43 C37 127.6(12) . . ?
C37 C43 H43 116.2 . . ?
N7 C81 C80 106.5(9) . . ?
N7 C81 H81 109.2 . . ?
N7 C81 C82 110.1(9) . . ?
C80 C81 H81 109.2 . . ?
C80 C81 C82 112.7(9) . . ?
C82 C81 H81 109.2 . . ?
N2 C21 H21 109.9 . . ?
N2 C21 C22 110.9(11) . . ?
N2 C21 C20 106.4(9) . . ?
C22 C21 H21 109.9 . . ?
C20 C21 H21 109.9 . . ?
C20 C21 C22 109.8(11) . . ?
N5 C55 C49 125.5(10) . . ?
N5 C55 H55 117.3 . . ?
C49 C55 H55 117.3 . . ?
C9 N1 Cu1 111.7(7) . . ?
C7 N1 Cu1 126.1(9) . . ?
C7 N1 C9 122.2(10) . . ?
C76 C77 Br7 119.6(9) . . ?
C76 C77 C78 121.6(11) . . ?
C78 C77 Br7 118.8(7) . . ?
C74 C73 C79 117.0(10) . . ?
C78 C73 C74 119.8(10) . . ?
C78 C73 C79 123.2(9) . . ?
C66 C65 Br6 117.3(9) . . ?
C64 C65 Br6 118.9(9) . . ?
C64 C65 C66 123.7(11) . . ?
N6 C67 C61 124.7(10) . . ?
N6 C67 H67 117.6 . . ?
C61 C67 H67 117.6 . . ?
C77 C76 H76 120.8 . . ?
C77 C76 C75 118.4(12) . . ?
C75 C76 H76 120.8 . . ?
C73 C74 H74 118.3 . . ?
C75 C74 C73 123.4(11) . . ?
C75 C74 H74 118.3 . . ?
O2 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
O2 C8 C9 107.8(8) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
O11 C66 C61 127.2(11) . . ?
O11 C66 C65 118.5(11) . . ?
C61 C66 C65 114.2(10) . . ?
O16 C92 H92A 110.5 . . ?
O16 C92 H92B 110.5 . . ?
O16 C92 C93 106.4(8) . . ?
H92A C92 H92B 108.6 . . ?
C93 C92 H92A 110.5 . . ?
C93 C92 H92B 110.5 . . ?
N6 C69 H69 110.5 . . ?
N6 C69 C70 111.4(9) . . ?
N6 C69 C68 103.6(8) . . ?
C70 C69 H69 110.5 . . ?
C70 C69 C68 110.1(9) . . ?
C68 C69 H69 110.5 . . ?
C85 C90 H90 120.8 . . ?
C89 C90 H90 120.8 . . ?
C89 C90 C85 118.3(12) . . ?
N3 C31 H31 116.3 . . ?
N3 C31 C25 127.4(10) . . ?
C25 C31 H31 116.3 . . ?
C16 C17 Cl2 119.1(10) . . ?
C16 C17 C18 122.1(12) . . ?
C18 C17 Cl2 118.8(9) . . ?
O13 C78 C77 118.1(10) . . ?
O13 C78 C73 125.3(10) . . ?
C73 C78 C77 116.5(9) . . ?
C61 C62 H62 118.4 . . ?
C63 C62 C61 123.1(12) . . ?
C63 C62 H62 118.4 . . ?
O9 C54 C49 122.0(9) . . ?
O9 C54 C53 120.0(10) . . ?
C53 C54 C49 117.9(9) . . ?
O15 C86 C85 124.9(10) . . ?
O15 C86 C87 121.6(11) . . ?
C87 C86 C85 113.4(12) . . ?
C17 C16 H16 120.9 . . ?
C17 C16 C15 118.3(12) . . ?
C15 C16 H16 120.9 . . ?
O10 C56 H56A 110.0 . . ?
O10 C56 H56B 110.0 . . ?
O10 C56 C57 108.3(8) . . ?
H56A C56 H56B 108.4 . . ?
C57 C56 H56A 110.0 . . ?
C57 C56 H56B 110.0 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(10) . . ?
C51 C50 H50 119.4 . . ?
C31 C25 C26 121.4(10) . . ?
C30 C25 C26 120.1(10) . . ?
C30 C25 C31 118.4(10) . . ?
C90 C85 C86 121.4(10) . . ?
C90 C85 C91 116.4(9) . . ?
C86 C85 C91 122.0(10) . . ?
C69 C70 H70A 108.7 . . ?
C69 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C71 C70 C69 114.0(9) . . ?
C71 C70 H70A 108.7 . . ?
C71 C70 H70B 108.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C1 120.6(13) . . ?
C1 C6 H6 119.7 . . ?
O3 C14 C13 124.9(10) . . ?
O3 C14 C15 121.6(10) . . ?
C13 C14 C15 113.5(11) . . ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.6(12) . . ?
C29 C30 H30 118.7 . . ?
O6 C32 H32A 109.8 . . ?
O6 C32 H32B 109.8 . . ?
O6 C32 C33 109.5(10) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C30 C29 Cl3 120.4(10) . . ?
C30 C29 C28 119.0(11) . . ?
C28 C29 Cl3 120.5(9) . . ?
O7 C38 C37 122.5(13) . . ?
O7 C38 C39 120.8(13) . . ?
C39 C38 C37 116.7(10) . . ?
H4WA O4W H4WB 104.5 . . ?
C52 C51 Cl5 119.4(8) . . ?
C50 C51 Cl5 120.2(9) . . ?
C50 C51 C52 120.4(10) . . ?
H94A C94 H94B 107.3 . . ?
C93 C94 H94A 108.1 . . ?
C93 C94 H94B 108.1 . . ?
C93 C94 C95 116.6(10) . . ?
C95 C94 H94A 108.1 . . ?
C95 C94 H94B 108.1 . . ?
N7 C79 C73 125.4(10) . . ?
N7 C79 H79 117.3 . . ?
C73 C79 H79 117.3 . . ?
N5 C57 C56 106.4(8) . . ?
N5 C57 H57 106.2 . . ?
N5 C57 C58 117.6(10) . . ?
C56 C57 H57 106.2 . . ?
C58 C57 C56 113.5(9) . . ?
C58 C57 H57 106.2 . . ?
N8 C91 C85 126.7(9) . . ?
N8 C91 H91 116.7 . . ?
C85 C91 H91 116.7 . . ?
C65 C64 H64 119.7 . . ?
C65 C64 C63 120.7(12) . . ?
C63 C64 H64 119.7 . . ?
C26 C27 Br3 118.1(10) . . ?
C26 C27 C28 125.4(12) . . ?
C28 C27 Br3 116.5(10) . . ?
N8 C93 C92 105.4(8) . . ?
N8 C93 C94 116.6(9) . . ?
N8 C93 H93 107.9 . . ?
C92 C93 H93 107.9 . . ?
C94 C93 C92 110.7(9) . . ?
C94 C93 H93 107.9 . . ?
O1 C2 C3 119.8(13) . . ?
O1 C2 C1 124.8(12) . . ?
C3 C2 C1 115.4(12) . . ?
H59A C59 H59B 107.5 . . ?
C58 C59 H59A 108.5 . . ?
C58 C59 H59B 108.5 . . ?
C58 C59 S5 115.0(12) . . ?
S5 C59 H59A 108.5 . . ?
S5 C59 H59B 108.5 . . ?
C81 C82 H82A 108.6 . . ?
C81 C82 H82B 108.6 . . ?
H82A C82 H82B 107.6 . . ?
C83 C82 C81 114.6(10) . . ?
C83 C82 H82A 108.6 . . ?
C83 C82 H82B 108.6 . . ?
C76 C75 Cl7 118.0(10) . . ?
C74 C75 Cl7 121.8(10) . . ?
C74 C75 C76 120.1(11) . . ?
C14 C13 C19 123.1(11) . . ?
C14 C13 C18 122.4(11) . . ?
C18 C13 C19 114.5(10) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.3(11) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C16 C15 Br2 117.9(10) . . ?
C16 C15 C14 124.9(12) . . ?
C14 C15 Br2 117.1(9) . . ?
N1 C9 C8 104.0(8) . . ?
N1 C9 H9 108.3 . . ?
N1 C9 C10 115.2(11) . . ?
C8 C9 H9 108.3 . . ?
C10 C9 C8 112.6(9) . . ?
C10 C9 H9 108.3 . . ?
N3 C33 C32 104.4(9) . . ?
N3 C33 H33 108.8 . . ?
C32 C33 H33 108.8 . . ?
C34 C33 N3 112.5(10) . . ?
C34 C33 C32 113.3(11) . . ?
C34 C33 H33 108.8 . . ?
O12 C68 C69 108.9(9) . . ?
O12 C68 H68A 109.9 . . ?
O12 C68 H68B 109.9 . . ?
C69 C68 H68A 109.9 . . ?
C69 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
C57 C58 C59 115.2(11) . . ?
C57 C58 H58A 108.5 . . ?
C57 C58 H58B 108.5 . . ?
C59 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
N4 C45 H45 108.5 . . ?
N4 C45 C44 105.0(10) . . ?
N4 C45 C46 116.0(10) . . ?
C44 C45 H45 108.5 . . ?
C44 C45 C46 110.1(11) . . ?
C46 C45 H45 108.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(13) . . ?
O4 C20 C21 109.1(10) . . ?
O4 C20 H20A 109.9 . . ?
O4 C20 H20B 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
S8 C95 H95A 108.0 . . ?
S8 C95 H95B 108.0 . . ?
C94 C95 S8 117.1(9) . . ?
C94 C95 H95A 108.0 . . ?
C94 C95 H95B 108.0 . . ?
H95A C95 H95B 107.3 . . ?
C6 C5 Cl1 120.7(12) . . ?
C6 C5 C4 120.1(13) . . ?
C4 C5 Cl1 119.3(11) . . ?
N1 C7 H7 117.7 . . ?
N1 C7 C1 124.7(12) . . ?
C1 C7 H7 117.7 . . ?
O8 C44 C45 110.8(10) . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C17 C18 C13 118.5(11) . . ?
C17 C18 H18 120.7 . . ?
C13 C18 H18 120.7 . . ?
C29 C28 C27 119.3(12) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C2 C3 Br1 116.6(11) . . ?
C4 C3 Br1 119.2(12) . . ?
C4 C3 C2 124.2(14) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.1(14) . . ?
C45 C46 H46A 107.5 . . ?
C45 C46 H46B 107.5 . . ?
H46A C46 H46B 107.0 . . ?
C47 C46 C45 119.4(12) . . ?
C47 C46 H46A 107.5 . . ?
C47 C46 H46B 107.5 . . ?
S6 C72 H72A 109.5 . . ?
S6 C72 H72B 109.5 . . ?
S6 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C63 Cl6 121.7(10) . . ?
C62 C63 C64 117.5(12) . . ?
C64 C63 Cl6 120.9(11) . . ?
C43 C37 C38 122.8(11) . . ?
C42 C37 C43 116.2(13) . . ?
C42 C37 C38 121.0(13) . . ?
C90 C89 Cl8 117.1(12) . . ?
C88 C89 Cl8 120.5(11) . . ?
C88 C89 C90 122.4(14) . . ?
S7 C83 H83A 109.2 . . ?
S7 C83 H83B 109.2 . . ?
C82 C83 S7 112.0(7) . . ?
C82 C83 H83A 109.2 . . ?
C82 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C38 C39 Br4 119.0(9) . . ?
C38 C39 C40 123.7(13) . . ?
C40 C39 Br4 117.3(11) . . ?
C6 C1 C7 116.5(12) . . ?
C2 C1 C6 120.2(12) . . ?
C2 C1 C7 122.9(12) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C9 113.6(13) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
S4 C47 H47A 108.8 . . ?
S4 C47 H47B 108.8 . . ?
C46 C47 S4 113.7(10) . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C40 C41 Cl4 123.2(13) . . ?
C40 C41 C42 120.2(13) . . ?
C42 C41 Cl4 116.6(13) . . ?
S6 C71 H71A 108.5 . . ?
S6 C71 H71B 108.5 . . ?
C70 C71 S6 115.1(9) . . ?
C70 C71 H71A 108.5 . . ?
C70 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C86 C87 Br8 115.5(11) . . ?
C88 C87 Br8 118.0(11) . . ?
C88 C87 C86 125.9(14) . . ?
C89 C88 H88 120.9 . . ?
C87 C88 C89 118.2(13) . . ?
C87 C88 H88 120.9 . . ?
S2 C23 H23A 109.1 . . ?
S2 C23 H23B 109.1 . . ?
C22 C23 S2 112.3(11) . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
S8 C96 H96A 109.5 . . ?
S8 C96 H96B 109.5 . . ?
S8 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
S7 C84 H84A 109.5 . . ?
S7 C84 H84B 109.5 . . ?
S7 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C33 C34 C35 109.3(17) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
S3 C35 H35A 107.3 . . ?
S3 C35 H35B 107.3 . . ?
C34 C35 S3 120.0(18) . . ?
C34 C35 H35A 107.3 . . ?
C34 C35 H35B 107.3 . . ?
H35A C35 H35B 106.9 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?
S1 C11 H11A 107.4 . . ?
S1 C11 H11B 107.4 . . ?
C10 C11 S1 119.5(12) . . ?
C10 C11 H11A 107.4 . . ?
C10 C11 H11B 107.4 . . ?
H11A C11 H11B 107.0 . . ?
S4 C48 H48A 109.5 . . ?
S4 C48 H48B 109.5 . . ?
S4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37 C42 C41 118.1(14) . . ?
C37 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
H3WA O3W H3WB 104.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C60 S5 C59 103.3(8) . . ?
S5 C60 H60A 109.5 . . ?
S5 C60 H60B 109.5 . . ?
S5 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C80 H80A O15 0.97 2.49 3.038(14) 115.5 .
C8 H8A Cl5 0.97 2.74 3.563(12) 143.6 .
C8 H8A S1 0.97 2.98 3.588(12) 121.5 .
C92 H92A O2W 0.97 2.55 3.23(3) 126.9 1_655
C90 H90 S7 0.93 3.00 3.816(12) 147.9 1_545
C56 H56A O3W 0.97 2.58 3.29(4) 129.5 .
C94 H94B Cl2 0.97 2.88 3.757(13) 150.9 1_554
C64 H64 Br1 0.93 3.10 3.892(12) 144.6 1_664
C93 H93 S8 0.98 2.65 3.176(11) 114.0 .
C45 H45 S4 0.98 2.90 3.377(13) 110.9 .
C20 H20B O1W 0.97 2.61 3.22(3) 121.0 .
C46 H46B Br6 0.97 3.09 3.732(12) 124.8 1_546
C83 H83A Br6 0.97 3.14 4.008(11) 149.9 .
C10 H10A S2 0.97 2.95 3.905(14) 168.4 1_545
C71 H71A S8 0.97 2.94 3.669(16) 133.1 1_565
C42 H42 S3 0.93 2.78 3.661(17) 159.5 1_545
C60 H60B Cl6 0.96 2.68 3.627(17) 170.2 1_445

_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 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.778
