# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_kbg227
_database_code_depnum_ccdc_archive 'CCDC 1494649'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'[(L2)₁₂CuI₅CuII₁₁(μ₄-S)(μ₄-O)₆][ClO₄]^.^4H₂O'
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H120 Cu16 N12 O6 S25, Cl O4, 4(O)'
_chemical_formula_sum            'C96 H120 Cl Cu16 N12 O14 S25'
_chemical_formula_weight         3519.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0080 0.0038 '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 0.0145 0.0076 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2151 0.2605 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -0.1704 2.4123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.2500 0.3316 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0240 0.0138 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   18.1253(7)
_cell_length_b                   18.1253(7)
_cell_length_c                   29.8697(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8498.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9000
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      40.2

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             3546
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.410
_shelx_estimated_absorpt_T_min   0.467
_shelx_estimated_absorpt_T_max   0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.0332
_diffrn_radiation_type           synchrotron
_diffrn_source                   'beamline 11.3.1 Advanced Light Source'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 CMOS detector'
_diffrn_measurement_method       'ω/φ scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            65370
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         38.298
_diffrn_reflns_theta_full        38.298
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10246
_reflns_number_gt                7295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          
;Various types of disorder in the structure required some special
refinement techniques. This dataset is the best that could be
obtained out of numerous attempts in both India and the U.S.
There are two sites external to the cluster that
are assigned as water (O1W and O2W), but they could be low-occupancy
chloride sites. No attempt was made to locate and refine hydrogen
positions for O1W, O2W.  Additional water, chloride or
perchlorate anions may exist in the solvent accessible voids.
Very large thermal displacement parameters
were observed for the peripheral 3-methyl thiophene groups. In
particular, the methyl groups were ill-behaved. In the final cycles
of refinement, the N=C(H)-thiophene portion was refined as a rigid
group in order for it to correspond to reasonable geometry. The
coordinates for this group were taken from structure with refcode
LONSOX in the Cambridge Crystallographic Database. Thermal parameters
were kept isotropic for carbon atoms. The Cu, S, and N atoms were
anisotropic. One perchlorate anion occupies a special position of 3-fold
symmetry. One of the four oxygens is also on the 3-fold axis, and the
other is on a general position. This group is refined with restrained
geometry of Cl-O 1.44(2) Å and O---O of 2.29(8) Å. Additionally,
the oxygen isotropic thermal parameters are fixed at 0.10 Å². The
central chlorine was anisotropic.
The structure was refined as a 2-component invrsion twin., Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10246
_refine_ls_number_parameters     236
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.1258
_refine_ls_wR_factor_ref         0.3727
_refine_ls_wR_factor_gt          0.3432
_refine_ls_goodness_of_fit_ref   1.427
_refine_ls_restrained_S_all      1.431
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002

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 0.6667 0.3333 0.5854(2) 0.0886(16) Uani 1 3 d S T P . .
Cu2 Cu 0.52700(17) 0.26319(19) 0.48065(10) 0.0690(8) Uani 1 1 d . . . . .
Cu3 Cu 0.44440(18) 0.2937(2) 0.55283(11) 0.0818(10) Uani 1 1 d . . . . .
Cu4 Cu 0.50164(19) 0.09936(19) 0.47252(11) 0.0758(9) Uani 1 1 d . . . . .
Cu5 Cu 0.5101(2) 0.1835(2) 0.60062(12) 0.0900(11) Uani 1 1 d . . . . .
Cu6 Cu 0.64131(18) 0.19114(17) 0.40105(11) 0.0713(8) Uani 1 1 d . . . . .
S1 S 0.4567(3) 0.1470(3) 0.5309(2) 0.0651(13) Uani 1 1 d . . . . .
C1 C 0.3410(17) 0.0940(18) 0.5333(9) 0.079(6) Uiso 1 1 d . . . . .
H1A H 0.3195 0.0940 0.5029 0.095 Uiso 1 1 calc R U . . .
H1B H 0.3191 0.0339 0.5420 0.095 Uiso 1 1 calc R U . . .
C2 C 0.309(3) 0.128(2) 0.5612(15) 0.136(13) Uiso 1 1 d D . . . .
H2A H 0.3293 0.1244 0.5916 0.163 Uiso 1 1 calc R U . . .
H2B H 0.2465 0.0893 0.5612 0.163 Uiso 1 1 calc R U . . .
S2 S 0.3612(7) 0.3843(6) 0.5908(4) 0.135(4) Uani 1 1 d G . . . .
N1 N 0.3245(12) 0.2149(8) 0.5557(8) 0.104(7) Uani 1 1 d DG U . . .
C3 C 0.2566(9) 0.2205(7) 0.5603(7) 0.106(9) Uiso 1 1 d G . . . .
H3 H 0.2025 0.1735 0.5528 0.127 Uiso 1 1 d G U . . .
C4 C 0.2633(6) 0.2985(8) 0.5769(6) 0.107(9) Uiso 1 1 d DG . . . .
C5 C 0.1985(8) 0.3175(14) 0.5813(11) 0.159(17) Uiso 1 1 d DG . . . .
C6 C 0.2301(12) 0.4023(15) 0.5967(12) 0.300 Uiso 1 1 d G U . . .
H6 H 0.1950 0.4264 0.6021 0.360 Uiso 1 1 d G U . . .
C7 C 0.3162(12) 0.4453(9) 0.6031(8) 0.33(6) Uiso 1 1 d G . . . .
H7 H 0.3476 0.5026 0.6131 0.390 Uiso 1 1 d G U . . .
C8 C 0.1047(8) 0.251(2) 0.5720(17) 0.400 Uiso 1 1 d G U . . .
H8A H 0.1012 0.1988 0.5619 0.600 Uiso 1 1 d G U . . .
H8B H 0.0721 0.2400 0.5990 0.600 Uiso 1 1 d G U . . .
H8C H 0.0824 0.2718 0.5494 0.600 Uiso 1 1 d G U . . .
S3 S 0.5380(3) 0.2267(3) 0.40684(16) 0.0570(11) Uani 1 1 d . . . . .
C9 C 0.440(2) 0.150(2) 0.3833(11) 0.097(8) Uiso 1 1 d . . . . .
H9A H 0.3939 0.1537 0.3986 0.117 Uiso 1 1 calc R U . . .
H9B H 0.4396 0.1647 0.3515 0.117 Uiso 1 1 calc R U . . .
C10 C 0.419(2) 0.055(2) 0.3852(11) 0.107(9) Uiso 1 1 d . . . . .
H10A H 0.3622 0.0189 0.3711 0.128 Uiso 1 1 calc R U . . .
H10B H 0.4613 0.0490 0.3675 0.128 Uiso 1 1 calc R U . . .
S4 S 0.4261(7) -0.0737(6) 0.5107(3) 0.119(3) Uani 1 1 d G . . . .
N2 N 0.4167(13) 0.0234(11) 0.4322(5) 0.092(6) Uani 1 1 d DG U . . .
C11 C 0.3550(11) -0.0546(11) 0.4330(5) 0.121(11) Uiso 1 1 d DG . . . .
H11 H 0.3130 -0.0754 0.4101 0.145 Uiso 1 1 d G U . . .
C12 C 0.3501(8) -0.1103(8) 0.4690(5) 0.125(12) Uiso 1 1 d DG . . . .
C13 C 0.2862(13) -0.1935(10) 0.4766(8) 0.20(3) Uiso 1 1 d DG . . . .
C14 C 0.3012(15) -0.2265(9) 0.5166(9) 0.24(4) Uiso 1 1 d G . . . .
H14 H 0.2646 -0.2828 0.5271 0.290 Uiso 1 1 d G U . . .
C15 C 0.3738(12) -0.1691(8) 0.5383(5) 0.148(15) Uiso 1 1 d G . . . .
H15 H 0.3930 -0.1807 0.5655 0.178 Uiso 1 1 d G U . . .
C16 C 0.2093(18) -0.2438(16) 0.4474(12) 0.31(6) Uiso 1 1 d G . . . .
H16A H 0.2117 -0.2097 0.4223 0.471 Uiso 1 1 d G U . . .
H16B H 0.2087 -0.2942 0.4370 0.471 Uiso 1 1 d G U . . .
H16C H 0.1586 -0.2596 0.4644 0.471 Uiso 1 1 d G U . . .
S5 S 0.6319(4) 0.1177(3) 0.48602(19) 0.0642(13) Uani 1 1 d . . . . .
C17 C 0.658(2) 0.043(2) 0.4526(10) 0.092(7) Uiso 1 1 d . . . . .
H17A H 0.7195 0.0734 0.4450 0.111 Uiso 1 1 calc R U . . .
H17B H 0.6459 -0.0070 0.4711 0.111 Uiso 1 1 calc R U . . .
C18 C 0.607(2) 0.015(2) 0.4111(10) 0.093(8) Uiso 1 1 d . . . . .
H18A H 0.5460 -0.0131 0.4190 0.112 Uiso 1 1 calc R U . . .
H18B H 0.6170 -0.0286 0.3963 0.112 Uiso 1 1 calc R U . . .
S6 S 0.6794(6) 0.2203(5) 0.3032(2) 0.104(2) Uani 1 1 d G . . . .
N3 N 0.6297(13) 0.0915(9) 0.3763(4) 0.083(6) Uani 1 1 d DG U . . .
C19 C 0.6343(11) 0.0620(6) 0.3377(4) 0.101(9) Uiso 1 1 d DG . . . .
H19 H 0.6223 0.0049 0.3349 0.122 Uiso 1 1 d G U . . .
C20 C 0.6577(9) 0.1164(5) 0.2987(3) 0.102(9) Uiso 1 1 d DG . . . .
C21 C 0.6708(15) 0.0973(9) 0.2555(4) 0.168(19) Uiso 1 1 d DG . . . .
C22 C 0.6973(16) 0.1684(11) 0.2264(3) 0.18(2) Uiso 1 1 d G . . . .
H22 H 0.7087 0.1671 0.1955 0.221 Uiso 1 1 d G U . . .
C23 C 0.7048(11) 0.2385(8) 0.2476(3) 0.136(14) Uiso 1 1 d G . . . .
H23 H 0.7222 0.2913 0.2332 0.163 Uiso 1 1 d G U . . .
C24 C 0.660(2) 0.0134(12) 0.2403(6) 0.18(2) Uiso 1 1 d G . . . .
H24A H 0.6417 -0.0255 0.2651 0.266 Uiso 1 1 d G U . . .
H24B H 0.6179 -0.0097 0.2170 0.266 Uiso 1 1 d G U . . .
H24C H 0.7132 0.0217 0.2292 0.266 Uiso 1 1 d G U . . .
S7 S 0.5528(4) 0.3580(4) 0.6030(2) 0.0725(15) Uani 1 1 d . . . . .
C25 C 0.509(2) 0.324(2) 0.6605(11) 0.096(8) Uiso 1 1 d . . . . .
H25A H 0.5571 0.3327 0.6801 0.115 Uiso 1 1 calc R U . . .
H25B H 0.4904 0.3639 0.6711 0.115 Uiso 1 1 calc R U . . .
C26 C 0.447(3) 0.247(3) 0.6668(17) 0.146(15) Uiso 1 1 d . . . . .
H26A H 0.3978 0.2413 0.6493 0.175 Uiso 1 1 calc R U . . .
H26B H 0.4306 0.2425 0.6987 0.175 Uiso 1 1 calc R U . . .
S8 S 0.4178(7) 0.0003(5) 0.6301(4) 0.132(3) Uani 1 1 d G . . . .
N4 N 0.4529(14) 0.1737(7) 0.6570(7) 0.108(8) Uani 1 1 d DG U . . .
C27 C 0.4359(13) 0.1230(9) 0.6907(5) 0.102(9) Uiso 1 1 d DG . . . .
H27 H 0.4355 0.1425 0.7202 0.122 Uiso 1 1 d G U . . .
C28 C 0.4175(10) 0.0366(8) 0.6835(3) 0.106(9) Uiso 1 1 d DG . . . .
C29 C 0.4032(19) -0.0243(13) 0.7156(4) 0.156(16) Uiso 1 1 d DG . . . .
C30 C 0.391(2) -0.1007(11) 0.6958(6) 0.18(2) Uiso 1 1 d G . . . .
H30 H 0.3802 -0.1499 0.7125 0.212 Uiso 1 1 d G U . . .
C31 C 0.3979(13) -0.0963(6) 0.6502(6) 0.17(2) Uiso 1 1 d G . . . .
H31 H 0.3920 -0.1416 0.6318 0.208 Uiso 1 1 d G U . . .
C32 C 0.401(3) -0.013(2) 0.7653(4) 0.28(4) Uiso 1 1 d G . . . .
H32A H 0.4106 0.0434 0.7715 0.413 Uiso 1 1 d G U . . .
H32B H 0.3467 -0.0544 0.7769 0.413 Uiso 1 1 d G U . . .
H32C H 0.4451 -0.0194 0.7794 0.413 Uiso 1 1 d G U . . .
S9 S 0.6667 0.3333 0.5077(2) 0.0386(14) Uani 1 3 d S T P . .
O1 O 0.5725(11) 0.3068(11) 0.5634(6) 0.077(4) Uiso 1 1 d . . . . .
O2 O 0.587(3) 0.225(3) 0.4631(14) 0.183(14) Uiso 1 1 d . . . . .
Cl1 Cl 0.3333 -0.3333 0.6352(3) 0.071(2) Uani 1 3 d DS T P . .
O3 O 0.3333 -0.3333 0.5873(8) 0.100 Uiso 1 3 d DS U P . .
O4 O 0.4184(11) -0.2944(14) 0.6534(7) 0.100 Uiso 1 1 d D U . . .
O1W O 0.0000 0.0000 0.5461(12) 0.098(9) Uiso 1 3 d S . P . .
O2W O 0.413(2) 0.214(3) 0.8159(12) 0.167(11) Uiso 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 O1 1.659(17) 2_655 ?
Cu1 O1 1.659(17) . y
Cu1 O1 1.659(17) 3_665 ?
Cu1 S9 2.321(9) . y
Cu1 S7 2.377(6) 2_655 ?
Cu1 S7 2.377(7) 3_665 ?
Cu1 S7 2.377(6) . y
Cu1 Cu5 2.815(4) 2_655 y
Cu2 O2 1.65(4) . y
Cu2 S9 2.337(4) . y
Cu2 S3 2.339(6) . y
Cu2 S5 2.371(6) 3_665 y
Cu2 S1 2.373(6) . y
Cu2 O2 2.49(5) 3_665 y
Cu2 O1 2.604(17) . y
Cu2 Cu4 2.779(4) . y
Cu3 N1 1.912(19) . y
Cu3 O1 2.236(17) . y
Cu3 S7 2.275(7) . y
Cu3 S5 2.313(7) 3_665 y
Cu3 S1 2.854(7) . y
Cu3 S2 2.954(10) . y
Cu4 N2 1.897(19) . y
Cu4 O2 2.03(5) . y
Cu4 S5 2.250(6) . y
Cu4 S1 2.271(7) . y
Cu4 S3 2.843(6) . y
Cu4 S4 2.954(9) . y
Cu5 N4 1.938(19) . y
Cu5 O1 2.234(18) . y
Cu5 S1 2.252(7) . y
Cu5 S7 2.295(7) 2_655 y
Cu5 S7 2.857(7) . y
Cu6 N3 1.862(15) . y
Cu6 S3 2.271(6) . y
Cu6 S3 2.300(6) 2_655 y
Cu6 O2 2.31(4) . y
Cu6 S5 2.831(7) . y
Cu6 Cu2 2.847(4) 2_655 y
S1 C1 1.82(3) . ?
C1 C2 1.32(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.47(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
S2 C7 1.7098 . ?
S2 C4 1.7266 . ?
N1 C3 1.2924 . ?
C3 C4 1.4453 . ?
C3 H3 0.9497 . ?
C4 C5 1.3859 . ?
C5 C6 1.4215 . ?
C5 C8 1.5404 . ?
C6 C7 1.3647 . ?
C6 H6 0.9504 . ?
C7 H7 0.9491 . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9598 . ?
S3 C9 1.77(3) . ?
S3 O2 1.91(4) . ?
S3 Cu6 2.300(6) 3_665 ?
C9 C10 1.56(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.51(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S4 C15 1.7098 . ?
S4 C12 1.7267 . ?
N2 C11 1.2924 . ?
C11 C12 1.4450 . ?
C11 H11 0.9496 . ?
C12 C13 1.3860 . ?
C13 C14 1.4216 . ?
C13 C16 1.5037 . ?
C14 C15 1.3647 . ?
C14 H14 0.9503 . ?
C15 H15 0.9493 . ?
C16 H16A 0.9598 . ?
C16 H16B 0.9601 . ?
C16 H16C 0.9603 . ?
S5 C17 1.92(3) . ?
S5 Cu3 2.313(7) 2_655 ?
S5 Cu2 2.371(6) 2_655 ?
C17 C18 1.47(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N3 1.62(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
S6 C23 1.7099 . ?
S6 C20 1.7264 . ?
N3 C19 1.2922 . ?
C19 C20 1.4452 . ?
C19 H19 0.9497 . ?
C20 C21 1.3863 . ?
C21 C22 1.4214 . ?
C21 C24 1.5038 . ?
C22 C23 1.3646 . ?
C22 H22 0.9503 . ?
C23 H23 0.9490 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9600 . ?
S7 O1 1.644(18) . ?
S7 C25 1.86(3) . ?
S7 Cu5 2.295(7) 3_665 ?
C25 C26 1.31(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N4 1.41(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
S8 C31 1.7100 . ?
S8 C28 1.7266 . ?
N4 C27 1.2923 . ?
C27 C28 1.4452 . ?
C27 H27 0.9500 . ?
C28 C29 1.3856 . ?
C29 C30 1.4213 . ?
C29 C32 1.5042 . ?
C30 C31 1.3649 . ?
C30 H30 0.9504 . ?
C31 H31 0.9492 . ?
C32 H32A 0.9599 . ?
C32 H32B 0.9598 . ?
C32 H32C 0.9600 . ?
S9 Cu2 2.337(4) 2_655 ?
S9 Cu2 2.337(4) 3_665 ?
O1 Cu5 3.082(18) 3_665 ?
O2 Cu2 2.49(5) 2_655 ?
O2 Cu6 3.38(4) 3_665 ?
Cl1 O3 1.43(2) . ?
Cl1 O4 1.441(17) 2_545 ?
Cl1 O4 1.441(17) 3_655 ?
Cl1 O4 1.441(17) . ?

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
O1 Cu1 O1 105.4(7) 2_655 . y
O1 Cu1 O1 105.4(7) 2_655 3_665 ?
O1 Cu1 O1 105.4(7) . 3_665 ?
O1 Cu1 S9 66.7(6) 2_655 . ?
O1 Cu1 S9 66.7(6) . . y
O1 Cu1 S9 66.7(6) 3_665 . ?
O1 Cu1 S7 43.7(6) 2_655 2_655 ?
O1 Cu1 S7 99.2(6) . 2_655 y
O1 Cu1 S7 145.5(6) 3_665 2_655 ?
S9 Cu1 S7 102.7(2) . 2_655 ?
O1 Cu1 S7 99.2(6) 2_655 3_665 ?
O1 Cu1 S7 145.5(6) . 3_665 ?
O1 Cu1 S7 43.7(6) 3_665 3_665 ?
S9 Cu1 S7 102.7(2) . 3_665 ?
S7 Cu1 S7 115.29(16) 2_655 3_665 ?
O1 Cu1 S7 145.5(6) 2_655 . y
O1 Cu1 S7 43.7(6) . . y
O1 Cu1 S7 99.2(6) 3_665 . ?
S9 Cu1 S7 102.7(2) . . y
S7 Cu1 S7 115.29(16) 2_655 . y
S7 Cu1 S7 115.29(16) 3_665 . ?
O1 Cu1 Cu5 52.5(6) 2_655 2_655 ?
O1 Cu1 Cu5 157.9(6) . 2_655 ?
O1 Cu1 Cu5 82.7(6) 3_665 2_655 ?
S9 Cu1 Cu5 99.29(15) . 2_655 ?
S7 Cu1 Cu5 66.13(17) 2_655 2_655 ?
S7 Cu1 Cu5 51.61(17) 3_665 2_655 ?
S7 Cu1 Cu5 156.8(3) . 2_655 ?
O2 Cu2 S9 64.9(17) . . y
O2 Cu2 S3 53.8(15) . . y
S9 Cu2 S3 104.9(2) . . y
O2 Cu2 S5 154.4(16) . 3_665 y
S9 Cu2 S5 103.33(17) . 3_665 ?
S3 Cu2 S5 113.4(2) . 3_665 ?
O2 Cu2 S1 90.2(16) . . y
S9 Cu2 S1 102.7(2) . . y
S3 Cu2 S1 115.4(2) . . y
S5 Cu2 S1 115.1(2) 3_665 . ?
O2 Cu2 O2 93(3) . 3_665 y
S9 Cu2 O2 54.5(10) . 3_665 y
S3 Cu2 O2 88.4(10) . 3_665 ?
S5 Cu2 O2 63.0(11) 3_665 3_665 ?
S1 Cu2 O2 152.0(10) . 3_665 ?
O2 Cu2 O1 105.0(16) . . y
S9 Cu2 O1 54.1(4) . . y
S3 Cu2 O1 157.4(4) . . y
S5 Cu2 O1 82.6(4) 3_665 . y
S1 Cu2 O1 67.5(4) . . y
O2 Cu2 O1 84.8(10) 3_665 . ?
O2 Cu2 Cu4 46.4(17) . . ?
S9 Cu2 Cu4 99.61(12) . . ?
S3 Cu2 Cu4 66.87(16) . . ?
S5 Cu2 Cu4 155.89(18) 3_665 . ?
S1 Cu2 Cu4 51.58(17) . . ?
O2 Cu2 Cu4 139.2(11) 3_665 . ?
O1 Cu2 Cu4 105.5(4) . . ?
N1 Cu3 O1 143.6(7) . . y
N1 Cu3 S7 136.4(8) . . y
O1 Cu3 S7 42.7(5) . . y
N1 Cu3 S5 112.7(8) . 3_665 y
O1 Cu3 S5 92.5(5) . 3_665 y
S7 Cu3 S5 108.9(2) . 3_665 y
N1 Cu3 Cu2 113.5(5) . . ?
O1 Cu3 Cu2 60.5(4) . . ?
S7 Cu3 Cu2 101.2(2) . . ?
S5 Cu3 Cu2 53.72(16) 3_665 . ?
N1 Cu3 S1 84.4(3) . . y
O1 Cu3 S1 64.6(5) . . y
S7 Cu3 S1 100.2(2) . . y
S5 Cu3 S1 101.0(2) 3_665 . y
Cu2 Cu3 S1 49.32(15) . . ?
N1 Cu3 S2 72.2(3) . . y
O1 Cu3 S2 132.6(5) . . y
S7 Cu3 S2 90.8(3) . . y
S5 Cu3 S2 96.6(3) 3_665 . y
Cu2 Cu3 S2 150.2(3) . . ?
S1 Cu3 S2 154.8(2) . . y
N2 Cu4 O2 127.7(12) . . y
N2 Cu4 S5 129.1(7) . . y
O2 Cu4 S5 72.7(13) . . y
N2 Cu4 S1 116.7(7) . . y
O2 Cu4 S1 84.3(12) . . y
S5 Cu4 S1 110.9(2) . . y
N2 Cu4 Cu2 118.2(5) . . ?
O2 Cu4 Cu2 36.0(12) . . ?
S5 Cu4 Cu2 103.07(18) . . ?
S1 Cu4 Cu2 54.95(16) . . ?
N2 Cu4 S3 85.7(3) . . y
O2 Cu4 S3 42.0(12) . . y
S5 Cu4 S3 101.8(2) . . y
S1 Cu4 S3 101.7(2) . . y
N2 Cu4 S4 72.4(3) . . y
O2 Cu4 S4 158.8(13) . . y
S5 Cu4 S4 89.0(3) . . y
S1 Cu4 S4 92.5(3) . . y
S3 Cu4 S4 157.6(2) . . y
N4 Cu5 O1 120.2(6) . . y
N4 Cu5 S1 130.0(7) . . y
O1 Cu5 S1 76.3(5) . . y
N4 Cu5 S7 117.9(8) . 2_655 y
O1 Cu5 S7 86.7(5) . 2_655 ?
S1 Cu5 S7 109.3(2) . 2_655 y
O1 Cu5 Cu1 36.1(4) . . ?
S1 Cu5 Cu1 102.3(2) . . ?
S7 Cu5 Cu1 54.29(17) 2_655 . ?
N4 Cu5 S7 85.2(3) . . y
O1 Cu5 S7 35.0(5) . . y
S1 Cu5 S7 100.7(2) . . y
S7 Cu5 S7 101.9(3) 2_655 . y
Cu1 Cu5 S7 49.55(14) . . ?
N3 Cu6 S3 126.5(7) . . y
N3 Cu6 S3 120.6(6) . 2_655 y
S3 Cu6 S3 109.9(3) . 2_655 y
N3 Cu6 O2 135.6(13) . . y
S3 Cu6 O2 49.1(11) . . y
S3 Cu6 O2 93.9(12) 2_655 . ?
N3 Cu6 S5 87.0(3) . . y
S3 Cu6 S5 101.6(2) . . y
S3 Cu6 S5 99.6(2) 2_655 . y
O2 Cu6 S5 58.2(11) . . y
N3 Cu6 Cu2 121.9(5) . 2_655 ?
S3 Cu6 Cu2 101.64(17) . 2_655 ?
S3 Cu6 Cu2 52.76(15) 2_655 2_655 ?
O2 Cu6 Cu2 56.7(11) . 2_655 ?
S5 Cu6 Cu2 49.37(14) . 2_655 ?
C1 S1 Cu5 109.4(9) . . ?
C1 S1 Cu4 111.6(9) . . ?
Cu5 S1 Cu4 129.6(3) . . ?
C1 S1 Cu2 117.4(9) . . ?
Cu5 S1 Cu2 111.3(3) . . ?
Cu4 S1 Cu2 73.5(2) . . ?
C1 S1 Cu3 83.0(9) . . ?
Cu5 S1 Cu3 74.8(2) . . ?
Cu4 S1 Cu3 137.8(3) . . ?
Cu2 S1 Cu3 64.89(16) . . ?
C2 C1 S1 116(3) . . ?
C2 C1 H1A 108.3 . . ?
S1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.4 . . ?
S1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 N1 122(3) . . ?
C1 C2 H2A 106.8 . . ?
N1 C2 H2A 106.8 . . ?
Cu3 C2 H2A 89.4 . . ?
Cu5 C2 H2A 48.5 . . ?
C1 C2 H2B 106.8 . . ?
N1 C2 H2B 106.8 . . ?
H2A C2 H2B 106.7 . . ?
C7 S2 C4 91.5 . . ?
C7 S2 Cu3 169.3(8) . . ?
C4 S2 Cu3 89.3(4) . . ?
C3 N1 C2 113(2) . . ?
C3 N1 Cu3 135.8(5) . . ?
C2 N1 Cu3 110(2) . . ?
N1 C3 C4 119.8 . . ?
N1 C3 H3 120.2 . . ?
C4 C3 H3 120.1 . . ?
Cu3 C3 H3 145.1 . . ?
C5 C4 C3 127.5 . . ?
C5 C4 S2 111.8 . . ?
C3 C4 S2 120.6 . . ?
C4 C5 C6 111.4 . . ?
C4 C5 C8 121.8 . . ?
C6 C5 C8 126.7 . . ?
C7 C6 C5 113.0 . . ?
C7 C6 H6 123.5 . . ?
C5 C6 H6 123.5 . . ?
C6 C7 S2 112.3 . . ?
C6 C7 H7 123.9 . . ?
S2 C7 H7 123.8 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.4 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 S3 O2 128.9(19) . . ?
C9 S3 Cu6 113.0(11) . . ?
O2 S3 Cu6 66.6(13) . . ?
C9 S3 Cu6 109.1(11) . 3_665 ?
O2 S3 Cu6 106.5(14) . 3_665 ?
Cu6 S3 Cu6 128.9(3) . 3_665 ?
C9 S3 Cu2 113.8(11) . . ?
O2 S3 Cu2 44.2(13) . . ?
Cu6 S3 Cu2 110.6(2) . . ?
Cu6 S3 Cu2 75.71(18) 3_665 . ?
C9 S3 Cu4 84.2(11) . . ?
O2 S3 Cu4 45.5(15) . . ?
Cu6 S3 Cu4 73.25(17) . . ?
Cu6 S3 Cu4 139.4(2) 3_665 . ?
Cu2 S3 Cu4 63.99(16) . . ?
C10 C9 S3 117(2) . . ?
C10 C9 H9A 108.1 . . ?
S3 C9 H9A 108.0 . . ?
S3 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
N2 C10 C9 113(3) . . ?
N2 C10 Cu4 35.2(12) . . ?
C9 C10 Cu4 85.2(18) . . ?
N2 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
Cu4 C10 H10A 141.5 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10B 109.0 . . ?
Cu4 C10 H10B 100.4 . . ?
H10A C10 H10B 107.8 . . ?
C15 S4 C12 91.5 . . ?
C15 S4 Cu4 170.9(7) . . ?
C12 S4 Cu4 89.2(4) . . ?
C11 N2 C10 106.0(18) . . ?
C11 N2 Cu4 136.6(4) . . ?
C10 N2 Cu4 117.4(17) . . ?
N2 C11 C12 119.8 . . ?
N2 C11 H11 120.2 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 127.5 . . ?
C13 C12 S4 111.8 . . ?
C11 C12 S4 120.6 . . ?
C12 C13 C14 111.4 . . ?
C12 C13 C16 125.5 . . ?
C14 C13 C16 123.1 . . ?
C15 C14 C13 113.0 . . ?
C15 C14 H14 123.5 . . ?
C13 C14 H14 123.5 . . ?
C14 C15 S4 112.3 . . ?
C14 C15 H15 123.9 . . ?
S4 C15 H15 123.8 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 S5 Cu4 114.4(10) . . ?
C17 S5 Cu3 108.3(10) . 2_655 ?
Cu4 S5 Cu3 128.7(3) . 2_655 ?
C17 S5 Cu2 114.1(10) . 2_655 ?
Cu4 S5 Cu2 110.4(2) . 2_655 ?
Cu3 S5 Cu2 74.4(2) 2_655 2_655 ?
C17 S5 Cu6 83.5(10) . . ?
Cu4 S5 Cu6 73.79(19) . . ?
Cu3 S5 Cu6 139.6(3) 2_655 . ?
Cu2 S5 Cu6 65.65(17) 2_655 . ?
C18 C17 S5 111(2) . . ?
C18 C17 H17A 109.5 . . ?
S5 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
S5 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 N3 113(2) . . ?
C17 C18 H18A 108.9 . . ?
N3 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
N3 C18 H18B 108.9 . . ?
Cu6 C18 H18B 141.8 . . ?
Cu4 C18 H18B 159.0 . . ?
H18A C18 H18B 107.7 . . ?
C23 S6 C20 91.5 . . ?
C23 S6 Cu6 178.0(5) . . ?
C20 S6 Cu6 88.7(3) . . ?
C19 N3 C18 104.9(13) . . ?
C19 N3 Cu6 139.1(3) . . ?
C18 N3 Cu6 116.0(13) . . ?
N3 C19 C20 119.7 . . ?
N3 C19 H19 120.2 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 127.5 . . ?
C21 C20 S6 111.7 . . ?
C19 C20 S6 120.6 . . ?
C20 C21 C22 111.4 . . ?
C20 C21 C24 125.5 . . ?
C22 C21 C24 123.1 . . ?
C23 C22 C21 113.0 . . ?
C23 C22 H22 123.5 . . ?
C21 C22 H22 123.5 . . ?
C22 C23 S6 112.3 . . ?
C22 C23 H23 123.9 . . ?
S6 C23 H23 123.9 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 S7 C25 130.7(12) . . ?
O1 S7 Cu3 67.4(6) . . ?
C25 S7 Cu3 108.8(11) . . ?
O1 S7 Cu5 101.7(7) . 3_665 ?
C25 S7 Cu5 113.4(11) . 3_665 ?
Cu3 S7 Cu5 129.9(3) . 3_665 ?
O1 S7 Cu1 44.2(6) . . ?
C25 S7 Cu1 114.0(11) . . ?
Cu3 S7 Cu1 111.6(3) . . ?
Cu5 S7 Cu1 74.1(2) 3_665 . ?
O1 S7 Cu5 51.3(6) . . ?
C25 S7 Cu5 79.8(10) . . ?
Cu3 S7 Cu5 74.4(2) . . ?
Cu5 S7 Cu5 137.9(3) 3_665 . ?
Cu1 S7 Cu5 64.32(16) . . ?
C26 C25 S7 119(3) . . ?
C26 C25 H25A 107.6 . . ?
S7 C25 H25A 107.6 . . ?
Cu5 C25 H25A 96.0 . . ?
Cu3 C25 H25A 142.7 . . ?
Cu5 C25 H25A 82.4 3_665 . ?
C26 C25 H25B 107.6 . . ?
S7 C25 H25B 107.6 . . ?
H25A C25 H25B 107.0 . . ?
C25 C26 N4 123(4) . . ?
C25 C26 H26A 106.6 . . ?
N4 C26 H26A 106.6 . . ?
C25 C26 H26B 106.6 . . ?
N4 C26 H26B 106.6 . . ?
H26A C26 H26B 106.5 . . ?
C31 S8 C28 91.5 . . ?
C31 S8 Cu5 161.7(7) . . ?
C28 S8 Cu5 87.4(4) . . ?
C27 N4 C26 114(2) . . ?
C27 N4 Cu5 132.0(6) . . ?
C26 N4 Cu5 113(2) . . ?
N4 C27 C28 119.8 . . ?
N4 C27 H27 120.2 . . ?
C28 C27 H27 120.1 . . ?
Cu5 C27 H27 142.3 . . ?
C29 C28 C27 127.5 . . ?
C29 C28 S8 111.8 . . ?
C27 C28 S8 120.6 . . ?
C28 C29 C30 111.4 . . ?
C28 C29 C32 125.5 . . ?
C30 C29 C32 123.1 . . ?
C31 C30 C29 113.0 . . ?
C31 C30 H30 123.5 . . ?
C29 C30 H30 123.5 . . ?
C30 C31 S8 112.3 . . ?
C30 C31 H31 123.9 . . ?
S8 C31 H31 123.8 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cu1 S9 Cu2 110.25(17) . . ?
Cu1 S9 Cu2 110.25(17) . 2_655 ?
Cu2 S9 Cu2 108.68(18) . 2_655 ?
Cu1 S9 Cu2 110.25(17) . 3_665 ?
Cu2 S9 Cu2 108.68(18) . 3_665 ?
Cu2 S9 Cu2 108.68(18) 2_655 3_665 ?
S7 O1 Cu1 92.1(9) . . ?
S7 O1 Cu5 93.7(8) . . ?
Cu1 O1 Cu5 91.4(8) . . ?
S7 O1 Cu3 69.9(7) . . ?
Cu1 O1 Cu3 161.9(10) . . ?
Cu5 O1 Cu3 89.2(6) . . ?
S7 O1 Cu2 136.7(9) . . ?
Cu1 O1 Cu2 125.9(9) . . ?
Cu5 O1 Cu2 104.0(7) . . ?
Cu3 O1 Cu2 71.2(5) . . ?
S7 O1 Cu5 46.8(5) . 3_665 ?
Cu1 O1 Cu5 65.0(6) . 3_665 ?
Cu5 O1 Cu5 129.0(7) . 3_665 ?
Cu3 O1 Cu5 101.0(6) . 3_665 ?
Cu2 O1 Cu5 126.6(6) . 3_665 ?
Cu2 O2 S3 82.0(19) . . ?
Cu2 O2 Cu4 98(2) . . ?
S3 O2 Cu4 92(2) . . ?
Cu2 O2 Cu6 146(2) . . ?
S3 O2 Cu6 64.3(12) . . ?
Cu4 O2 Cu6 90.3(17) . . ?
Cu2 O2 Cu2 132(2) . 2_655 ?
S3 O2 Cu2 129(2) . 2_655 ?
Cu4 O2 Cu2 113.6(19) . 2_655 ?
Cu6 O2 Cu2 72.5(13) . 2_655 ?
Cu2 O2 Cu6 57.2(13) . 3_665 ?
S3 O2 Cu6 40.7(9) . 3_665 ?
Cu4 O2 Cu6 124.5(18) . 3_665 ?
Cu6 O2 Cu6 90.9(13) . 3_665 ?
Cu2 O2 Cu6 119.4(17) 2_655 3_665 ?
O3 Cl1 O4 113.9(9) . 2_545 ?
O3 Cl1 O4 113.9(9) . 3_655 ?
O4 Cl1 O4 104.7(11) 2_545 3_655 ?
O3 Cl1 O4 113.9(9) . . ?
O4 Cl1 O4 104.7(11) 2_545 . ?
O4 Cl1 O4 104.7(11) 3_655 . ?
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.214



# start Validation Reply Form
_vrf_RFACR01_kbg227              
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: Large disorder has compromized determination of the
structure and caused uncertaintly in the observed structure
factors.
;
_vrf_PLAT201_kbg227              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s)         34 Report
RESPONSE: Disorder in the structure does not warrant making all
atoms anisotropic.
;
_vrf_PLAT602_kbg227              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: The structure probably contains additional 
disordered water molecules
;
_vrf_PLAT084_kbg227              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Large disorder has compromized determination of the
structure and caused uncertaintly in the observed structure
factors.
;
_vrf_PLAT241_kbg227              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O2 Check 
RESPONSE: This is likely due to considerable disorder.
;
_vrf_PLAT242_kbg227              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C5 Check 
RESPONSE: This is likely due to considerable disorder.
;
_vrf_PLAT306_kbg227              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: Hydrogen atoms could not be located in the difference
Fourier synthesis.
;
_vrf_PLAT341_kbg227              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02992 Ang.  
RESPONSE: The very large number of parameters has compromised
the precision in C-C bonds.
;
_vrf_PLAT360_kbg227              
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C1     -   C2     ..       1.33 Ang.  
RESPONSE: The very large number of parameters has compromised
the precision in C-C bonds.
;
_vrf_PLAT410_kbg227              
;
PROBLEM: Short Intra H...H Contact  H10A   ..  H11     ..       1.88 Ang.  
RESPONSE: Hyrogen atoms were assigned by geometry but the 
structure suffers from disorder
;
_vrf_PLAT934_kbg227              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: The structure is incomplete due to solvent molecules
undetected.
;
_vrf_PLAT973_kbg227              
;
PROBLEM: Check Calcd Positive Residual Density on     Cu4       1.52 eA-3  
RESPONSE: The reason is uncertain.
;
# end Validation Reply Form
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_cu8_sq
_database_code_depnum_ccdc_archive 'CCDC 1494650'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99.50 H87 Cl2 Cu8 N9 O9.50 S16'
_chemical_formula_weight         2652.96

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.757(5)
_cell_length_b                   30.586(5)
_cell_length_c                   20.498(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.805(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     11746(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.5

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             5380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.805
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            94954
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.098
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             21817
_reflns_number_gt                12667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
; The structure has some disorder that was treated with restraints
as shown in the embedded cu8_sq.res file. Most notable are the split
perchlorate oxygen positions and two solvate DMF's that are
evidently not at full occupancy. In addition, a solvate molecule
of methanol was assigned an occupancy of 0.5, and no hydrogen
atoms were included for this species. A solvent accessible void
with a maximum volume of 240 Å³ and electron count maximum
of 46 e⁻ remained after all chemically reasonable solvate
species were located. Therefore, the SQUEEZE routine (Spek, 2015)
was applied, which resulted in a 0.007 reduction in R1. A few large
difference map peaks remain which could not be assigned. Three
reflections were omitted which were obscured by the beamstop.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1139P)²+86.0966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21817
_refine_ls_number_parameters     1295
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.2496
_refine_ls_wR_factor_gt          0.2136
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.15276(6) 0.20351(3) 0.87009(5) 0.0246(3) Uani 1 1 d . . . . .
Cu2 Cu 0.22540(6) 0.13797(4) 0.91705(6) 0.0269(3) Uani 1 1 d . . . . .
Cu3 Cu 0.34970(6) 0.15472(4) 0.87845(6) 0.0274(3) Uani 1 1 d . . . . .
Cu4 Cu 0.35687(6) 0.10323(4) 0.77895(6) 0.0276(3) Uani 1 1 d . . . . .
Cu5 Cu 0.34293(6) 0.15572(4) 0.67900(6) 0.0285(3) Uani 1 1 d . . . . .
Cu6 Cu 0.21737(6) 0.13830(4) 0.63210(6) 0.0280(3) Uani 1 1 d . . . . .
Cu7 Cu 0.14426(6) 0.20370(4) 0.67335(5) 0.0260(3) Uani 1 1 d . . . . .
Cu8 Cu 0.08228(6) 0.16921(4) 0.76985(6) 0.0279(3) Uani 1 1 d . . . . .
S1 S 0.13371(12) 0.24008(7) 0.77231(11) 0.0254(5) Uani 1 1 d . . . . .
S2 S -0.0383(2) 0.09314(11) 0.76375(18) 0.0662(10) Uani 1 1 d . . . . .
S3 S 0.11697(13) 0.12872(8) 0.85993(12) 0.0295(6) Uani 1 1 d . . . . .
S4 S 0.15357(13) 0.30394(8) 0.92229(13) 0.0338(6) Uani 1 1 d . . . . .
S5 S 0.27173(12) 0.21039(7) 0.89960(11) 0.0251(5) Uani 1 1 d . . . . .
S6 S 0.17510(18) 0.05580(9) 0.99446(16) 0.0535(8) Uani 1 1 d . . . . .
S7 S 0.28783(13) 0.08549(7) 0.86390(12) 0.0288(5) Uani 1 1 d . . . . .
S8 S 0.46858(14) 0.22137(9) 0.93147(14) 0.0409(7) Uani 1 1 d . . . . .
S9 S 0.39398(13) 0.17721(8) 0.77911(12) 0.0306(6) Uani 1 1 d . . . . .
S10 S 0.36785(16) -0.00151(9) 0.78106(15) 0.0452(7) Uani 1 1 d . . . . .
S11 S 0.28508(12) 0.08651(8) 0.68738(12) 0.0280(5) Uani 1 1 d . . . . .
S12 S 0.45260(19) 0.22662(13) 0.63369(19) 0.0735(12) Uani 1 1 d . . . . .
S13 S 0.26271(12) 0.21096(8) 0.65363(12) 0.0293(6) Uani 1 1 d . . . . .
S14 S 0.16232(15) 0.05626(9) 0.54851(15) 0.0480(8) Uani 1 1 d . . . . .
S15 S 0.11174(12) 0.12773(7) 0.68275(12) 0.0278(5) Uani 1 1 d . . . . .
S16 S 0.13986(13) 0.30183(8) 0.62275(12) 0.0328(6) Uani 1 1 d . . . . .
N1 N -0.0154(4) 0.1964(3) 0.7774(4) 0.033(2) Uani 1 1 d . . . . .
N2 N 0.0703(4) 0.2135(2) 0.9307(4) 0.0283(18) Uani 1 1 d . . . . .
N3 N 0.2184(4) 0.1536(2) 1.0131(4) 0.0286(18) Uani 1 1 d . . . . .
N4 N 0.4215(4) 0.1220(3) 0.9392(4) 0.036(2) Uani 1 1 d . . . . .
N5 N 0.4610(4) 0.0850(3) 0.7712(4) 0.0317(19) Uani 1 1 d . . . . .
N6 N 0.4127(4) 0.1260(3) 0.6180(4) 0.037(2) Uani 1 1 d . . . . .
N7 N 0.2180(5) 0.1521(3) 0.5352(4) 0.040(2) Uani 1 1 d . . . . .
N8 N 0.0573(4) 0.2113(3) 0.6110(4) 0.0285(18) Uani 1 1 d . . . . .
C1 C 0.0484(5) 0.2664(3) 0.7727(4) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.0476(6) 0.3114(3) 0.7716(4) 0.034(2) Uani 1 1 d . . . . .
H2 H 0.0913 0.3271 0.7712 0.040 Uiso 1 1 calc R U . . .
C3 C -0.0171(6) 0.3344(4) 0.7711(5) 0.043(3) Uani 1 1 d . . . . .
H3 H -0.0171 0.3654 0.7695 0.052 Uiso 1 1 calc R U . . .
C4 C -0.0796(6) 0.3124(4) 0.7730(5) 0.045(3) Uani 1 1 d . . . . .
H4 H -0.1233 0.3281 0.7732 0.054 Uiso 1 1 calc R U . . .
C5 C -0.0801(5) 0.2668(4) 0.7745(5) 0.038(3) Uani 1 1 d . . . . .
H5 H -0.1243 0.2517 0.7748 0.045 Uiso 1 1 calc R U . . .
C6 C -0.0162(5) 0.2431(3) 0.7757(5) 0.032(2) Uani 1 1 d . . . . .
C7 C -0.0701(7) 0.1795(5) 0.8048(6) 0.059(3) Uani 1 1 d . . . . .
H7 H -0.1017 0.1985 0.8259 0.071 Uiso 1 1 calc R U . . .
C8 C -0.0853(7) 0.1325(5) 0.8046(7) 0.077(5) Uani 1 1 d . . . . .
C9 C -0.1878(8) 0.1335(6) 0.8778(9) 0.102(6) Uani 1 1 d . . . . .
H9A H -0.1719 0.1287 0.9235 0.153 Uiso 1 1 calc R U . . .
H9B H -0.2358 0.1212 0.8700 0.153 Uiso 1 1 calc R U . . .
H9C H -0.1889 0.1649 0.8685 0.153 Uiso 1 1 calc R U . . .
C10 C -0.1410(8) 0.1130(6) 0.8373(7) 0.080(5) Uani 1 1 d . . . . .
C11 C -0.1409(9) 0.0664(5) 0.8253(8) 0.085(5) Uani 1 1 d . U . . .
H11 H -0.1730 0.0471 0.8452 0.101 Uiso 1 1 calc R U . . .
C12 C -0.0893(8) 0.0514(5) 0.7815(9) 0.094(5) Uani 1 1 d . . . . .
H12 H -0.0851 0.0225 0.7654 0.113 Uiso 1 1 calc R U . . .
C13 C 0.0497(5) 0.1339(3) 0.9183(5) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.0136(6) 0.0968(3) 0.9348(6) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.0233 0.0699 0.9138 0.052 Uiso 1 1 calc R U . . .
C15 C -0.0370(6) 0.0984(4) 0.9818(6) 0.055(3) Uani 1 1 d . . . . .
H15 H -0.0624 0.0727 0.9924 0.066 Uiso 1 1 calc R U . . .
C16 C -0.0505(6) 0.1364(4) 1.0127(6) 0.051(3) Uani 1 1 d . . . . .
H16 H -0.0845 0.1372 1.0455 0.061 Uiso 1 1 calc R U . . .
C17 C -0.0145(5) 0.1741(4) 0.9965(5) 0.039(3) Uani 1 1 d . . . . .
H17 H -0.0235 0.2005 1.0190 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0340(5) 0.1739(3) 0.9481(5) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.0366(5) 0.2498(3) 0.9391(4) 0.031(2) Uani 1 1 d . . . . .
H19 H -0.0118 0.2474 0.9503 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0646(5) 0.2930(3) 0.9334(4) 0.028(2) Uani 1 1 d . . . . .
C21 C -0.0536(6) 0.3324(3) 0.9488(5) 0.042(3) Uani 1 1 d . . . . .
H21A H -0.0660 0.3112 0.9824 0.063 Uiso 1 1 calc R U . . .
H21B H -0.0786 0.3247 0.9073 0.063 Uiso 1 1 calc R U . . .
H21C H -0.0680 0.3617 0.9621 0.063 Uiso 1 1 calc R U . . .
C22 C 0.0250(5) 0.3314(3) 0.9409(5) 0.032(2) Uani 1 1 d . . . . .
C23 C 0.0691(6) 0.3678(3) 0.9359(5) 0.041(3) Uani 1 1 d . . . . .
H23 H 0.0519 0.3969 0.9392 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1386(6) 0.3585(3) 0.9259(5) 0.042(3) Uani 1 1 d . . . . .
H24 H 0.1745 0.3800 0.9215 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2766(5) 0.2219(3) 0.9849(5) 0.028(2) Uani 1 1 d . . . . .
C26 C 0.3063(5) 0.2629(3) 1.0034(5) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.3213 0.2827 0.9710 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3132(5) 0.2742(4) 1.0692(5) 0.039(3) Uani 1 1 d . . . . .
H27 H 0.3344 0.3013 1.0819 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2893(6) 0.2461(4) 1.1159(5) 0.043(3) Uani 1 1 d . . . . .
H28 H 0.2935 0.2540 1.1608 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2594(5) 0.2068(3) 1.0975(5) 0.037(3) Uani 1 1 d . . . . .
H29 H 0.2447 0.1873 1.1303 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2503(5) 0.1947(3) 1.0325(4) 0.026(2) Uani 1 1 d . . . . .
C31 C 0.1741(5) 0.1370(3) 1.0528(5) 0.033(2) Uani 1 1 d . . . . .
H31 H 0.1597 0.1551 1.0874 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1450(6) 0.0938(3) 1.0494(5) 0.041(3) Uani 1 1 d . . . . .
C33 C 0.0607(7) 0.0990(5) 1.1442(7) 0.073(4) Uani 1 1 d . . . . .
H33A H 0.0814 0.0889 1.1863 0.110 Uiso 1 1 calc R U . . .
H33B H 0.0096 0.0924 1.1411 0.110 Uiso 1 1 calc R U . . .
H33C H 0.0676 0.1307 1.1404 0.110 Uiso 1 1 calc R U . . .
C34 C 0.0971(7) 0.0761(4) 1.0895(6) 0.057(3) Uani 1 1 d . . . . .
C35 C 0.0828(8) 0.0314(4) 1.0736(7) 0.071(4) Uani 1 1 d . . . . .
H35 H 0.0493 0.0138 1.0948 0.085 Uiso 1 1 calc R U . . .
C36 C 0.1226(8) 0.0173(4) 1.0252(8) 0.076(4) Uani 1 1 d . . . . .
H36 H 0.1211 -0.0120 1.0096 0.092 Uiso 1 1 calc R U . . .
C37 C 0.3427(6) 0.0587(3) 0.9242(5) 0.035(2) Uani 1 1 d . . . . .
C38 C 0.3243(6) 0.0160(3) 0.9407(6) 0.048(3) Uani 1 1 d . . . . .
H38 H 0.2854 0.0021 0.9178 0.057 Uiso 1 1 calc R U . . .
C39 C 0.3621(7) -0.0065(4) 0.9901(6) 0.053(3) Uani 1 1 d . . . . .
H39 H 0.3492 -0.0356 1.0005 0.063 Uiso 1 1 calc R U . . .
C40 C 0.4174(7) 0.0131(4) 1.0235(7) 0.061(4) Uani 1 1 d . . . . .
H40 H 0.4423 -0.0018 1.0583 0.073 Uiso 1 1 calc R U . . .
C41 C 0.4374(6) 0.0556(4) 1.0064(6) 0.049(3) Uani 1 1 d . . . . .
H41 H 0.4769 0.0692 1.0291 0.059 Uiso 1 1 calc R U . . .
C42 C 0.4003(6) 0.0780(3) 0.9569(5) 0.038(3) Uani 1 1 d . . . . .
C43 C 0.4889(5) 0.1319(4) 0.9477(5) 0.038(3) Uani 1 1 d . . . . .
H43 H 0.5210 0.1087 0.9582 0.046 Uiso 1 1 calc R U . . .
C44 C 0.5183(5) 0.1740(3) 0.9428(5) 0.036(2) Uani 1 1 d . . . . .
C45 C 0.6478(6) 0.1495(4) 0.9579(6) 0.058(3) Uani 1 1 d . . . . .
H45A H 0.6582 0.1369 0.9155 0.087 Uiso 1 1 calc R U . . .
H45B H 0.6309 0.1265 0.9866 0.087 Uiso 1 1 calc R U . . .
H45C H 0.6913 0.1627 0.9777 0.087 Uiso 1 1 calc R U . . .
C46 C 0.5920(5) 0.1835(4) 0.9487(5) 0.035(2) Uani 1 1 d . . . . .
C47 C 0.6036(6) 0.2277(5) 0.9434(5) 0.054(3) Uani 1 1 d . . . . .
H47 H 0.6502 0.2400 0.9464 0.065 Uiso 1 1 calc R U . . .
C48 C 0.5440(6) 0.2528(4) 0.9335(5) 0.047(3) Uani 1 1 d . . . . .
H48 H 0.5443 0.2836 0.9284 0.056 Uiso 1 1 calc R U . . .
C49 C 0.4859(5) 0.1635(3) 0.7791(5) 0.036(2) Uani 1 1 d . . . . .
C50 C 0.5344(5) 0.1980(4) 0.7814(5) 0.040(3) Uani 1 1 d . . . . .
H50 H 0.5174 0.2273 0.7820 0.048 Uiso 1 1 calc R U . . .
C51 C 0.6072(6) 0.1903(4) 0.7828(5) 0.047(3) Uani 1 1 d . . . . .
H51 H 0.6397 0.2141 0.7839 0.056 Uiso 1 1 calc R U . . .
C52 C 0.6321(6) 0.1490(5) 0.7825(5) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.6821 0.1441 0.7841 0.062 Uiso 1 1 calc R U . . .
C53 C 0.5843(5) 0.1120(4) 0.7797(5) 0.042(3) Uani 1 1 d . . . . .
H53 H 0.6021 0.0829 0.7803 0.051 Uiso 1 1 calc R U . . .
C54 C 0.5107(5) 0.1205(4) 0.7760(5) 0.036(2) Uani 1 1 d . . . . .
C55 C 0.4814(5) 0.0494(4) 0.7434(5) 0.040(3) Uani 1 1 d . . . . .
H55 H 0.5259 0.0504 0.7232 0.048 Uiso 1 1 calc R U . . .
C56 C 0.4433(5) 0.0077(3) 0.7399(5) 0.039(3) Uani 1 1 d . . . . .
C57 C 0.4635(6) -0.0279(3) 0.7021(5) 0.037(3) Uani 1 1 d . . . . .
C58 C 0.5264(7) -0.0301(4) 0.6612(7) 0.064(4) Uani 1 1 d . . . . .
H58A H 0.5226 -0.0074 0.6276 0.096 Uiso 1 1 calc R U . . .
H58B H 0.5282 -0.0589 0.6403 0.096 Uiso 1 1 calc R U . . .
H58C H 0.5700 -0.0256 0.6887 0.096 Uiso 1 1 calc R U . . .
C59 C 0.4138(6) -0.0620(4) 0.7102(6) 0.049(3) Uani 1 1 d . . . . .
H59 H 0.4169 -0.0894 0.6887 0.059 Uiso 1 1 calc R U . . .
C60 C 0.3608(6) -0.0524(3) 0.7515(6) 0.047(3) Uani 1 1 d . . . . .
H60 H 0.3242 -0.0723 0.7621 0.057 Uiso 1 1 calc R U . . .
C61 C 0.3378(5) 0.0610(3) 0.6282(5) 0.033(2) Uani 1 1 d . . . . .
C62 C 0.3196(6) 0.0187(3) 0.6102(5) 0.041(3) Uani 1 1 d . . . . .
H62 H 0.2817 0.0041 0.6303 0.049 Uiso 1 1 calc R U . . .
C63 C 0.3568(7) -0.0023(4) 0.5628(6) 0.054(3) Uani 1 1 d . . . . .
H63 H 0.3449 -0.0316 0.5513 0.065 Uiso 1 1 calc R U . . .
C64 C 0.4110(8) 0.0186(4) 0.5320(6) 0.063(4) Uani 1 1 d . . . . .
H64 H 0.4352 0.0043 0.4984 0.076 Uiso 1 1 calc R U . . .
C65 C 0.3945(6) 0.0825(3) 0.5992(5) 0.038(3) Uani 1 1 d . . . . .
C66 C 0.4297(6) 0.0608(4) 0.5506(5) 0.052(3) Uani 1 1 d . . . . .
H66 H 0.4674 0.0751 0.5298 0.062 Uiso 1 1 calc R U . . .
C67 C 0.4796(6) 0.1400(4) 0.6123(5) 0.049(3) Uani 1 1 d . . . . .
H67 H 0.5134 0.1184 0.6016 0.059 Uiso 1 1 calc R U . . .
C68 C 0.5058(6) 0.1819(5) 0.6199(5) 0.053(3) Uani 1 1 d . . . . .
C69 C 0.5808(6) 0.1955(5) 0.6155(5) 0.053(3) Uani 1 1 d . . . . .
C70 C 0.6359(8) 0.1686(6) 0.6063(7) 0.097(5) Uani 1 1 d . U . . .
H70A H 0.6567 0.1590 0.6487 0.146 Uiso 1 1 calc R U . . .
H70B H 0.6722 0.1840 0.5823 0.146 Uiso 1 1 calc R U . . .
H70C H 0.6191 0.1430 0.5811 0.146 Uiso 1 1 calc R U . . .
C71 C 0.5832(9) 0.2413(6) 0.6279(7) 0.081(4) Uani 1 1 d . U . . .
H71 H 0.6270 0.2569 0.6277 0.097 Uiso 1 1 calc R U . . .
C72 C 0.5231(9) 0.2617(6) 0.6398(9) 0.098(6) Uani 1 1 d . . . . .
H72 H 0.5197 0.2918 0.6503 0.118 Uiso 1 1 calc R U . . .
C73 C 0.2719(5) 0.2221(3) 0.5701(5) 0.038(3) Uani 1 1 d . . . . .
C74 C 0.3006(5) 0.2636(4) 0.5529(6) 0.042(3) Uani 1 1 d . . . . .
H74 H 0.3114 0.2849 0.5857 0.050 Uiso 1 1 calc R U . . .
C75 C 0.3125(6) 0.2726(4) 0.4883(6) 0.052(3) Uani 1 1 d . . . . .
H75 H 0.3321 0.3001 0.4772 0.062 Uiso 1 1 calc R U . . .
C76 C 0.2965(6) 0.2427(5) 0.4395(6) 0.055(3) Uani 1 1 d . . . . .
H76 H 0.3063 0.2492 0.3955 0.066 Uiso 1 1 calc R U . . .
C77 C 0.2661(5) 0.2032(4) 0.4548(5) 0.041(3) Uani 1 1 d . . . . .
H77 H 0.2550 0.1825 0.4211 0.050 Uiso 1 1 calc R U . . .
C78 C 0.2516(5) 0.1933(3) 0.5187(5) 0.036(2) Uani 1 1 d . . . . .
C79 C 0.1702(7) 0.1370(5) 0.4895(7) 0.068(4) Uani 1 1 d . . . . .
H79 H 0.1580 0.1556 0.4535 0.082 Uiso 1 1 calc R U . . .
C80 C 0.1364(7) 0.0953(4) 0.4910(6) 0.058(3) Uani 1 1 d . . . . .
C81 C 0.0872(7) 0.0790(5) 0.4459(7) 0.070(4) Uani 1 1 d . . . . .
C82 C 0.0554(8) 0.1040(6) 0.3915(7) 0.098(5) Uani 1 1 d . U . . .
H82A H 0.0082 0.1145 0.4027 0.146 Uiso 1 1 calc R U . . .
H82B H 0.0507 0.0854 0.3526 0.146 Uiso 1 1 calc R U . . .
H82C H 0.0861 0.1291 0.3826 0.146 Uiso 1 1 calc R U . . .
C83 C 0.0699(10) 0.0352(6) 0.4571(10) 0.103(6) Uani 1 1 d . . . . .
H83 H 0.0362 0.0191 0.4307 0.123 Uiso 1 1 calc R U . . .
C84 C 0.1088(10) 0.0172(6) 0.5130(8) 0.097(6) Uani 1 1 d . . . . .
H84 H 0.1051 -0.0121 0.5279 0.117 Uiso 1 1 calc R U . . .
C85 C 0.0420(5) 0.1323(3) 0.6223(5) 0.029(2) Uani 1 1 d . . . . .
C86 C 0.0054(5) 0.0936(3) 0.6045(5) 0.037(3) Uani 1 1 d . . . . .
H86 H 0.0183 0.0669 0.6257 0.045 Uiso 1 1 calc R U . . .
C87 C -0.0490(5) 0.0939(4) 0.5566(6) 0.046(3) Uani 1 1 d . . . . .
H87 H -0.0749 0.0679 0.5460 0.055 Uiso 1 1 calc R U . . .
C88 C -0.0652(6) 0.1327(4) 0.5240(6) 0.049(3) Uani 1 1 d . . . . .
H88 H -0.1008 0.1329 0.4894 0.059 Uiso 1 1 calc R U . . .
C89 C -0.0308(5) 0.1705(3) 0.5411(5) 0.037(3) Uani 1 1 d . . . . .
H89 H -0.0428 0.1968 0.5184 0.044 Uiso 1 1 calc R U . . .
C90 C 0.0220(5) 0.1712(3) 0.5919(5) 0.031(2) Uani 1 1 d . . . . .
C91 C 0.0227(5) 0.2473(3) 0.6024(4) 0.028(2) Uani 1 1 d . . . . .
H91 H -0.0264 0.2446 0.5892 0.034 Uiso 1 1 calc R U . . .
C92 C 0.0485(5) 0.2904(3) 0.6102(4) 0.027(2) Uani 1 1 d . . . . .
C93 C 0.0098(5) 0.3285(3) 0.6096(5) 0.033(2) Uani 1 1 d . . . . .
C94 C -0.0705(5) 0.3309(3) 0.5979(5) 0.039(3) Uani 1 1 d . . . . .
H94A H -0.0838 0.3194 0.5544 0.059 Uiso 1 1 calc R U . . .
H94B H -0.0861 0.3614 0.6008 0.059 Uiso 1 1 calc R U . . .
H94C H -0.0936 0.3135 0.6310 0.059 Uiso 1 1 calc R U . . .
C95 C 0.0529(5) 0.3662(3) 0.6203(5) 0.033(2) Uani 1 1 d . . . . .
H95 H 0.0347 0.3951 0.6227 0.040 Uiso 1 1 calc R U . . .
C96 C 0.1229(6) 0.3560(3) 0.6267(5) 0.036(3) Uani 1 1 d . . . . .
H96 H 0.1593 0.3774 0.6328 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.30126(19) 0.41332(10) 0.5974(2) 0.0753(11) Uani 1 1 d D . . . .
O1 O 0.2538(5) 0.4321(3) 0.6438(5) 0.085(3) Uani 1 1 d D . . . .
O2A O 0.3074(16) 0.4414(8) 0.5433(11) 0.151(11) Uiso 0.5 1 d D . P A 1
O3A O 0.2878(10) 0.3691(4) 0.5840(10) 0.069(4) Uiso 0.5 1 d D . P A 1
O4A O 0.3720(11) 0.4163(10) 0.6336(14) 0.168(13) Uiso 0.5 1 d D . P A 1
O2B O 0.2698(9) 0.4191(6) 0.5296(7) 0.069(4) Uiso 0.5 1 d D . P A 2
O3B O 0.3090(9) 0.3683(4) 0.6118(9) 0.060(5) Uiso 0.5 1 d D . P A 2
O4B O 0.3660(7) 0.4367(5) 0.5965(8) 0.052(4) Uiso 0.5 1 d D . P A 2
Cl2 Cl 0.6937(2) 0.31357(13) 0.77691(16) 0.0759(11) Uani 1 1 d D . . . .
O5 O 0.7361(5) 0.2754(3) 0.7691(5) 0.086(3) Uani 1 1 d D . . . .
O6 O 0.6664(7) 0.3304(4) 0.7196(5) 0.117(4) Uani 1 1 d D U . . .
O7 O 0.7407(9) 0.3453(5) 0.8100(8) 0.166(6) Uani 1 1 d D U . . .
O8 O 0.6417(7) 0.3047(5) 0.8216(6) 0.135(5) Uani 1 1 d D . . . .
O9 O 0.3463(12) 0.3254(8) 0.7892(12) 0.105(7) Uiso 0.5 1 d D . P . .
C97 C 0.346(3) 0.3323(18) 0.8624(16) 0.18(2) Uiso 0.5 1 d D . P . .
O10 O 0.3592(19) 0.4772(12) 0.856(2) 0.218(15) Uiso 0.6 1 d . . P . .
C98 C 0.360(2) 0.4953(12) 0.799(2) 0.126(12) Uiso 0.6 1 d . . P . .
H98 H 0.3266 0.5187 0.7939 0.151 Uiso 0.6 1 calc R U P . .
N10 N 0.3878(9) 0.4902(5) 0.7578(8) 0.048(4) Uiso 0.6 1 d . . P . .
C99 C 0.400(2) 0.4398(13) 0.752(2) 0.162(16) Uiso 0.6 1 d . . P . .
H99A H 0.4263 0.4337 0.7127 0.242 Uiso 0.6 1 calc R U P . .
H99B H 0.4266 0.4291 0.7905 0.242 Uiso 0.6 1 calc R U P . .
H99C H 0.3532 0.4250 0.7477 0.242 Uiso 0.6 1 calc R U P . .
C100 C 0.3675(12) 0.5142(7) 0.7078(11) 0.066(6) Uiso 0.6 1 d . . P . .
H10A H 0.3968 0.5074 0.6709 0.098 Uiso 0.6 1 calc R U P . .
H10B H 0.3172 0.5082 0.6957 0.098 Uiso 0.6 1 calc R U P . .
H10C H 0.3731 0.5452 0.7192 0.098 Uiso 0.6 1 calc R U P . .
O11 O 0.6128(10) 0.0612(6) 0.5915(9) 0.045(5) Uiso 0.4 1 d . . P . .
C101 C 0.6589(17) 0.0578(10) 0.6292(16) 0.058(8) Uiso 0.4 1 d . . P . .
H101 H 0.6491 0.0448 0.6699 0.070 Uiso 0.4 1 calc R U P . .
N9 N 0.7281(16) 0.0711(9) 0.6201(15) 0.072(8) Uiso 0.4 1 d . . P . .
C102 C 0.748(2) 0.0899(13) 0.5572(19) 0.090(12) Uiso 0.4 1 d . . P . .
H10D H 0.7993 0.0974 0.5599 0.135 Uiso 0.4 1 calc R U P . .
H10E H 0.7393 0.0685 0.5223 0.135 Uiso 0.4 1 calc R U P . .
H10F H 0.7202 0.1163 0.5477 0.135 Uiso 0.4 1 calc R U P . .
C103 C 0.788(3) 0.0748(19) 0.666(3) 0.15(2) Uiso 0.4 1 d . . P . .
H10G H 0.8294 0.0853 0.6438 0.219 Uiso 0.4 1 calc R U P . .
H10H H 0.7762 0.0956 0.7005 0.219 Uiso 0.4 1 calc R U P . .
H10I H 0.7982 0.0462 0.6857 0.219 Uiso 0.4 1 calc R U 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
Cu1 N2 2.053(8) . ?
Cu1 S5 2.293(3) . ?
Cu1 S1 2.308(3) . ?
Cu1 S3 2.390(3) . ?
Cu1 Cu2 2.5832(16) . ?
Cu1 Cu8 2.6086(16) . ?
Cu2 N3 2.036(8) . ?
Cu2 S7 2.293(3) . ?
Cu2 S3 2.314(3) . ?
Cu2 S5 2.412(2) . ?
Cu2 Cu3 2.5506(17) . ?
Cu3 N4 2.049(8) . ?
Cu3 S5 2.299(3) . ?
Cu3 S9 2.340(3) . ?
Cu3 S7 2.426(3) . ?
Cu3 Cu4 2.5857(16) . ?
Cu4 N5 2.045(8) . ?
Cu4 S7 2.286(3) . ?
Cu4 S11 2.313(3) . ?
Cu4 S9 2.367(3) . ?
Cu4 Cu5 2.6059(17) . ?
Cu5 N6 2.064(8) . ?
Cu5 S13 2.305(3) . ?
Cu5 S9 2.317(3) . ?
Cu5 S11 2.389(3) . ?
Cu5 Cu6 2.5560(16) . ?
Cu6 N7 2.031(8) . ?
Cu6 S11 2.295(3) . ?
Cu6 S15 2.304(3) . ?
Cu6 S13 2.412(3) . ?
Cu6 Cu7 2.5904(16) . ?
Cu7 N8 2.036(7) . ?
Cu7 S13 2.289(3) . ?
Cu7 S1 2.330(3) . ?
Cu7 S15 2.412(3) . ?
Cu7 Cu8 2.5692(17) . ?
Cu8 N1 2.025(8) . ?
Cu8 S15 2.280(3) . ?
Cu8 S3 2.291(3) . ?
Cu8 S1 2.372(3) . ?
S1 C1 1.791(10) . ?
S2 C12 1.646(15) . ?
S2 C8 1.731(18) . ?
S3 C13 1.789(10) . ?
S4 C24 1.694(11) . ?
S4 C20 1.728(9) . ?
S5 C25 1.782(10) . ?
S6 C36 1.678(13) . ?
S6 C32 1.732(12) . ?
S7 C37 1.771(10) . ?
S8 C48 1.708(11) . ?
S8 C44 1.733(11) . ?
S9 C49 1.774(10) . ?
S10 C60 1.673(11) . ?
S10 C56 1.705(11) . ?
S11 C61 1.781(10) . ?
S12 C72 1.703(14) . ?
S12 C68 1.725(15) . ?
S13 C73 1.762(11) . ?
S14 C84 1.701(14) . ?
S14 C80 1.730(14) . ?
S15 C85 1.763(10) . ?
S16 C96 1.691(10) . ?
S16 C92 1.756(9) . ?
N1 C7 1.301(14) . ?
N1 C6 1.427(12) . ?
N2 C19 1.292(11) . ?
N2 C18 1.445(12) . ?
N3 C31 1.295(12) . ?
N3 C30 1.441(12) . ?
N4 C43 1.304(12) . ?
N4 C42 1.455(13) . ?
N5 C55 1.296(13) . ?
N5 C54 1.431(12) . ?
N6 C67 1.337(13) . ?
N6 C65 1.424(13) . ?
N7 C79 1.347(15) . ?
N7 C78 1.456(13) . ?
N8 C91 1.286(12) . ?
N8 C90 1.441(12) . ?
C1 C2 1.378(13) . ?
C1 C6 1.410(13) . ?
C2 C3 1.401(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.354(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(13) . ?
C5 H5 0.9500 . ?
C7 C8 1.466(19) . ?
C7 H7 0.9500 . ?
C8 C10 1.402(18) . ?
C9 C10 1.39(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.45(2) . ?
C11 C12 1.43(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.372(13) . ?
C13 C18 1.403(13) . ?
C14 C15 1.387(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.352(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(13) . ?
C17 H17 0.9500 . ?
C19 C20 1.429(13) . ?
C19 H19 0.9500 . ?
C20 C22 1.404(13) . ?
C21 C22 1.492(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.393(14) . ?
C23 C24 1.361(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.391(13) . ?
C25 C26 1.418(13) . ?
C26 C27 1.392(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(13) . ?
C29 H29 0.9500 . ?
C31 C32 1.429(14) . ?
C31 H31 0.9500 . ?
C32 C34 1.359(15) . ?
C33 C34 1.512(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.428(17) . ?
C35 C36 1.342(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.376(14) . ?
C37 C38 1.397(14) . ?
C38 C39 1.390(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.353(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.403(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(15) . ?
C41 H41 0.9500 . ?
C43 C44 1.406(14) . ?
C43 H43 0.9500 . ?
C44 C46 1.410(14) . ?
C45 C46 1.481(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.377(16) . ?
C47 C48 1.363(16) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.394(13) . ?
C49 C54 1.399(14) . ?
C50 C51 1.385(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.346(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.442(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.402(13) . ?
C53 H53 0.9500 . ?
C55 C56 1.461(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.400(14) . ?
C57 C59 1.414(15) . ?
C57 C58 1.482(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.369(15) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.384(14) . ?
C61 C65 1.407(14) . ?
C62 C63 1.380(15) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(18) . ?
C63 H63 0.9500 . ?
C64 C66 1.385(17) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(17) . ?
C67 H67 0.9500 . ?
C68 C69 1.473(15) . ?
C69 C70 1.34(2) . ?
C69 C71 1.42(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.32(2) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.413(14) . ?
C73 C74 1.430(14) . ?
C74 C75 1.381(16) . ?
C74 H74 0.9500 . ?
C75 C76 1.379(17) . ?
C75 H75 0.9500 . ?
C76 C77 1.380(16) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(14) . ?
C77 H77 0.9500 . ?
C79 C80 1.425(18) . ?
C79 H79 0.9500 . ?
C80 C81 1.370(17) . ?
C81 C83 1.40(2) . ?
C81 C82 1.456(19) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.44(2) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.386(13) . ?
C85 C86 1.407(13) . ?
C86 C87 1.381(14) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(16) . ?
C87 H87 0.9500 . ?
C88 C89 1.363(14) . ?
C88 H88 0.9500 . ?
C89 C90 1.402(13) . ?
C89 H89 0.9500 . ?
C91 C92 1.410(13) . ?
C91 H91 0.9500 . ?
C92 C93 1.372(13) . ?
C93 C95 1.419(13) . ?
C93 C94 1.515(13) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.349(14) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
Cl1 O3A 1.401(13) . ?
Cl1 O2A 1.410(15) . ?
Cl1 O4B 1.410(12) . ?
Cl1 O3B 1.416(12) . ?
Cl1 O1 1.452(8) . ?
Cl1 O4A 1.490(16) . ?
Cl1 O2B 1.493(13) . ?
Cl2 O6 1.360(10) . ?
Cl2 O8 1.397(10) . ?
Cl2 O5 1.426(9) . ?
Cl2 O7 1.455(12) . ?
O9 C97 1.516(19) . ?
O10 C98 1.29(4) . ?
C98 N10 1.03(4) . ?
C98 H98 0.9500 . ?
N10 C100 1.30(2) . ?
N10 C99 1.56(4) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
O11 C101 1.14(3) . ?
C101 N9 1.38(4) . ?
C101 H101 0.9500 . ?
N9 C103 1.43(6) . ?
N9 C102 1.48(4) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?

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
N2 Cu1 S5 125.4(2) . . ?
N2 Cu1 S1 111.3(2) . . ?
S5 Cu1 S1 106.98(9) . . ?
N2 Cu1 S3 88.8(2) . . ?
S5 Cu1 S3 112.10(9) . . ?
S1 Cu1 S3 110.93(9) . . ?
N2 Cu1 Cu2 106.8(2) . . ?
S5 Cu1 Cu2 58.94(7) . . ?
S1 Cu1 Cu2 139.13(8) . . ?
S3 Cu1 Cu2 55.29(7) . . ?
N2 Cu1 Cu8 99.7(2) . . ?
S5 Cu1 Cu8 133.93(8) . . ?
S1 Cu1 Cu8 57.30(7) . . ?
S3 Cu1 Cu8 54.35(7) . . ?
Cu2 Cu1 Cu8 102.66(5) . . ?
N3 Cu2 S7 133.0(2) . . ?
N3 Cu2 S3 114.9(2) . . ?
S7 Cu2 S3 97.50(10) . . ?
N3 Cu2 S5 88.2(2) . . ?
S7 Cu2 S5 112.10(9) . . ?
S3 Cu2 S5 110.58(9) . . ?
N3 Cu2 Cu3 110.8(2) . . ?
S7 Cu2 Cu3 59.83(7) . . ?
S3 Cu2 Cu3 131.44(8) . . ?
S5 Cu2 Cu3 55.12(6) . . ?
N3 Cu2 Cu1 96.9(2) . . ?
S7 Cu2 Cu1 129.67(8) . . ?
S3 Cu2 Cu1 58.13(7) . . ?
S5 Cu2 Cu1 54.52(6) . . ?
Cu3 Cu2 Cu1 101.66(5) . . ?
N4 Cu3 S5 130.7(2) . . ?
N4 Cu3 S9 114.9(2) . . ?
S5 Cu3 S9 101.69(10) . . ?
N4 Cu3 S7 86.9(2) . . ?
S5 Cu3 S7 111.38(9) . . ?
S9 Cu3 S7 109.73(9) . . ?
N4 Cu3 Cu2 107.3(2) . . ?
S5 Cu3 Cu2 59.38(7) . . ?
S9 Cu3 Cu2 134.25(8) . . ?
S7 Cu3 Cu2 54.81(7) . . ?
N4 Cu3 Cu4 97.1(2) . . ?
S5 Cu3 Cu4 131.13(8) . . ?
S9 Cu3 Cu4 57.19(7) . . ?
S7 Cu3 Cu4 54.15(7) . . ?
Cu2 Cu3 Cu4 101.88(5) . . ?
N5 Cu4 S7 125.0(2) . . ?
N5 Cu4 S11 113.4(2) . . ?
S7 Cu4 S11 103.69(10) . . ?
N5 Cu4 S9 88.8(2) . . ?
S7 Cu4 S9 113.79(10) . . ?
S11 Cu4 S9 111.83(10) . . ?
N5 Cu4 Cu3 108.3(2) . . ?
S7 Cu4 Cu3 59.36(7) . . ?
S11 Cu4 Cu3 136.39(8) . . ?
S9 Cu4 Cu3 56.17(7) . . ?
N5 Cu4 Cu5 99.6(2) . . ?
S7 Cu4 Cu5 134.94(8) . . ?
S11 Cu4 Cu5 57.74(7) . . ?
S9 Cu4 Cu5 55.28(7) . . ?
Cu3 Cu4 Cu5 103.76(6) . . ?
N6 Cu5 S13 127.7(2) . . ?
N6 Cu5 S9 114.5(2) . . ?
S13 Cu5 S9 103.23(10) . . ?
N6 Cu5 S11 87.6(3) . . ?
S13 Cu5 S11 111.84(9) . . ?
S9 Cu5 S11 110.93(9) . . ?
N6 Cu5 Cu6 106.3(2) . . ?
S13 Cu5 Cu6 59.24(7) . . ?
S9 Cu5 Cu6 136.51(8) . . ?
S11 Cu5 Cu6 55.18(7) . . ?
N6 Cu5 Cu4 99.4(2) . . ?
S13 Cu5 Cu4 131.93(8) . . ?
S9 Cu5 Cu4 57.13(7) . . ?
S11 Cu5 Cu4 54.97(7) . . ?
Cu6 Cu5 Cu4 102.86(5) . . ?
N7 Cu6 S11 126.7(3) . . ?
N7 Cu6 S15 121.1(3) . . ?
S11 Cu6 S15 98.50(10) . . ?
N7 Cu6 S13 88.2(2) . . ?
S11 Cu6 S13 111.35(9) . . ?
S15 Cu6 S13 110.49(9) . . ?
N7 Cu6 Cu5 106.0(3) . . ?
S11 Cu6 Cu5 58.71(7) . . ?
S15 Cu6 Cu5 131.04(8) . . ?
S13 Cu6 Cu5 55.19(7) . . ?
N7 Cu6 Cu7 100.8(2) . . ?
S11 Cu6 Cu7 131.37(8) . . ?
S15 Cu6 Cu7 58.71(7) . . ?
S13 Cu6 Cu7 54.31(7) . . ?
Cu5 Cu6 Cu7 102.07(5) . . ?
N8 Cu7 S13 129.3(2) . . ?
N8 Cu7 S1 113.1(2) . . ?
S13 Cu7 S1 103.41(9) . . ?
N8 Cu7 S15 87.9(2) . . ?
S13 Cu7 S15 111.04(9) . . ?
S1 Cu7 S15 110.97(9) . . ?
N8 Cu7 Cu8 98.7(2) . . ?
S13 Cu7 Cu8 130.97(8) . . ?
S1 Cu7 Cu8 57.66(7) . . ?
S15 Cu7 Cu8 54.37(7) . . ?
N8 Cu7 Cu6 107.7(2) . . ?
S13 Cu7 Cu6 58.88(7) . . ?
S1 Cu7 Cu6 136.19(8) . . ?
S15 Cu7 Cu6 54.71(7) . . ?
Cu8 Cu7 Cu6 101.60(5) . . ?
N1 Cu8 S15 122.9(2) . . ?
N1 Cu8 S3 112.5(2) . . ?
S15 Cu8 S3 105.07(10) . . ?
N1 Cu8 S1 89.5(2) . . ?
S15 Cu8 S1 114.29(9) . . ?
S3 Cu8 S1 112.19(9) . . ?
N1 Cu8 Cu7 109.6(2) . . ?
S15 Cu8 Cu7 59.31(7) . . ?
S3 Cu8 Cu7 136.14(8) . . ?
S1 Cu8 Cu7 56.11(7) . . ?
N1 Cu8 Cu1 101.5(2) . . ?
S15 Cu8 Cu1 135.05(8) . . ?
S3 Cu8 Cu1 57.97(7) . . ?
S1 Cu8 Cu1 54.96(6) . . ?
Cu7 Cu8 Cu1 102.14(5) . . ?
C1 S1 Cu1 108.3(3) . . ?
C1 S1 Cu7 109.4(3) . . ?
Cu1 S1 Cu7 120.56(11) . . ?
C1 S1 Cu8 92.7(3) . . ?
Cu1 S1 Cu8 67.74(7) . . ?
Cu7 S1 Cu8 66.23(7) . . ?
C12 S2 C8 96.7(8) . . ?
C13 S3 Cu8 108.0(3) . . ?
C13 S3 Cu2 106.4(3) . . ?
Cu8 S3 Cu2 123.34(11) . . ?
C13 S3 Cu1 93.5(3) . . ?
Cu8 S3 Cu1 67.69(8) . . ?
Cu2 S3 Cu1 66.59(7) . . ?
C24 S4 C20 91.3(5) . . ?
C25 S5 Cu1 106.3(3) . . ?
C25 S5 Cu3 109.2(3) . . ?
Cu1 S5 Cu3 120.14(10) . . ?
C25 S5 Cu2 92.1(3) . . ?
Cu1 S5 Cu2 66.54(7) . . ?
Cu3 S5 Cu2 65.50(7) . . ?
C36 S6 C32 90.6(6) . . ?
C37 S7 Cu4 108.0(4) . . ?
C37 S7 Cu2 106.6(3) . . ?
Cu4 S7 Cu2 121.15(11) . . ?
C37 S7 Cu3 93.4(3) . . ?
Cu4 S7 Cu3 66.49(7) . . ?
Cu2 S7 Cu3 65.36(7) . . ?
C48 S8 C44 91.5(6) . . ?
C49 S9 Cu5 107.0(3) . . ?
C49 S9 Cu3 108.4(3) . . ?
Cu5 S9 Cu3 122.59(11) . . ?
C49 S9 Cu4 93.4(4) . . ?
Cu5 S9 Cu4 67.60(8) . . ?
Cu3 S9 Cu4 66.64(7) . . ?
C60 S10 C56 91.5(5) . . ?
C61 S11 Cu6 106.2(3) . . ?
C61 S11 Cu4 109.2(3) . . ?
Cu6 S11 Cu4 122.29(11) . . ?
C61 S11 Cu5 94.0(3) . . ?
Cu6 S11 Cu5 66.11(7) . . ?
Cu4 S11 Cu5 67.29(7) . . ?
C72 S12 C68 93.3(8) . . ?
C73 S13 Cu7 109.4(3) . . ?
C73 S13 Cu5 105.5(4) . . ?
Cu7 S13 Cu5 121.18(11) . . ?
C73 S13 Cu6 92.9(4) . . ?
Cu7 S13 Cu6 66.81(7) . . ?
Cu5 S13 Cu6 65.57(7) . . ?
C84 S14 C80 93.1(8) . . ?
C85 S15 Cu8 107.9(3) . . ?
C85 S15 Cu6 107.3(3) . . ?
Cu8 S15 Cu6 121.42(10) . . ?
C85 S15 Cu7 92.9(3) . . ?
Cu8 S15 Cu7 66.33(7) . . ?
Cu6 S15 Cu7 66.58(7) . . ?
C96 S16 C92 91.0(5) . . ?
C7 N1 C6 113.6(10) . . ?
C7 N1 Cu8 127.2(8) . . ?
C6 N1 Cu8 114.7(6) . . ?
C19 N2 C18 116.6(8) . . ?
C19 N2 Cu1 126.7(7) . . ?
C18 N2 Cu1 113.8(6) . . ?
C31 N3 C30 116.0(8) . . ?
C31 N3 Cu2 126.1(7) . . ?
C30 N3 Cu2 115.2(6) . . ?
C43 N4 C42 117.2(9) . . ?
C43 N4 Cu3 125.0(7) . . ?
C42 N4 Cu3 115.1(6) . . ?
C55 N5 C54 117.6(9) . . ?
C55 N5 Cu4 124.5(7) . . ?
C54 N5 Cu4 114.2(6) . . ?
C67 N6 C65 119.4(9) . . ?
C67 N6 Cu5 122.5(8) . . ?
C65 N6 Cu5 115.1(6) . . ?
C79 N7 C78 114.6(10) . . ?
C79 N7 Cu6 125.0(9) . . ?
C78 N7 Cu6 115.5(6) . . ?
C91 N8 C90 118.1(8) . . ?
C91 N8 Cu7 124.6(6) . . ?
C90 N8 Cu7 114.6(6) . . ?
C2 C1 C6 119.8(9) . . ?
C2 C1 S1 117.3(8) . . ?
C6 C1 S1 122.9(7) . . ?
C1 C2 C3 120.7(10) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.1(10) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.2(10) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.8(10) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.3(9) . . ?
C5 C6 N1 121.8(9) . . ?
C1 C6 N1 119.9(8) . . ?
N1 C7 C8 123.2(13) . . ?
N1 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C10 C8 C7 124.4(16) . . ?
C10 C8 S2 110.2(12) . . ?
C7 C8 S2 125.4(10) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9 C10 C8 127.1(18) . . ?
C9 C10 C11 123.6(16) . . ?
C8 C10 C11 109.2(15) . . ?
C12 C11 C10 115.5(15) . . ?
C12 C11 H11 122.3 . . ?
C10 C11 H11 122.3 . . ?
C11 C12 S2 108.0(13) . . ?
C11 C12 H12 126.0 . . ?
S2 C12 H12 126.0 . . ?
C14 C13 C18 119.8(9) . . ?
C14 C13 S3 117.6(8) . . ?
C18 C13 S3 122.6(7) . . ?
C13 C14 C15 120.2(10) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.4(10) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.9(11) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 121.0(10) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 118.4(9) . . ?
C17 C18 N2 120.7(9) . . ?
C13 C18 N2 120.8(8) . . ?
N2 C19 C20 126.8(9) . . ?
N2 C19 H19 116.6 . . ?
C20 C19 H19 116.6 . . ?
C22 C20 C19 124.6(9) . . ?
C22 C20 S4 111.8(7) . . ?
C19 C20 S4 123.4(7) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 110.0(9) . . ?
C23 C22 C21 125.9(9) . . ?
C20 C22 C21 124.0(9) . . ?
C24 C23 C22 114.8(10) . . ?
C24 C23 H23 122.6 . . ?
C22 C23 H23 122.6 . . ?
C23 C24 S4 112.0(8) . . ?
C23 C24 H24 124.0 . . ?
S4 C24 H24 124.0 . . ?
C30 C25 C26 119.4(9) . . ?
C30 C25 S5 124.6(7) . . ?
C26 C25 S5 115.9(8) . . ?
C27 C26 C25 119.7(10) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.0(10) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.9(10) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.8(10) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 118.9(9) . . ?
C29 C30 N3 121.9(9) . . ?
C25 C30 N3 119.0(8) . . ?
N3 C31 C32 125.9(10) . . ?
N3 C31 H31 117.0 . . ?
C32 C31 H31 117.0 . . ?
C34 C32 C31 126.9(11) . . ?
C34 C32 S6 111.8(9) . . ?
C31 C32 S6 121.1(8) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 111.5(11) . . ?
C32 C34 C33 126.8(12) . . ?
C35 C34 C33 121.7(11) . . ?
C36 C35 C34 111.8(11) . . ?
C36 C35 H35 124.1 . . ?
C34 C35 H35 124.1 . . ?
C35 C36 S6 114.2(10) . . ?
C35 C36 H36 122.9 . . ?
S6 C36 H36 122.9 . . ?
C42 C37 C38 118.8(10) . . ?
C42 C37 S7 123.8(8) . . ?
C38 C37 S7 117.3(8) . . ?
C39 C38 C37 121.0(11) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 120.0(11) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.5(12) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.7(11) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C37 C42 C41 119.9(10) . . ?
C37 C42 N4 119.6(9) . . ?
C41 C42 N4 120.5(10) . . ?
N4 C43 C44 125.7(10) . . ?
N4 C43 H43 117.1 . . ?
C44 C43 H43 117.1 . . ?
C43 C44 C46 124.6(10) . . ?
C43 C44 S8 124.4(8) . . ?
C46 C44 S8 111.0(8) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C44 110.7(9) . . ?
C47 C46 C45 125.9(10) . . ?
C44 C46 C45 123.4(10) . . ?
C48 C47 C46 115.6(10) . . ?
C48 C47 H47 122.2 . . ?
C46 C47 H47 122.2 . . ?
C47 C48 S8 111.2(9) . . ?
C47 C48 H48 124.4 . . ?
S8 C48 H48 124.4 . . ?
C50 C49 C54 119.7(9) . . ?
C50 C49 S9 117.0(8) . . ?
C54 C49 S9 123.3(8) . . ?
C51 C50 C49 120.8(11) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 120.2(10) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 121.4(10) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 117.7(11) . . ?
C54 C53 H53 121.2 . . ?
C52 C53 H53 121.2 . . ?
C49 C54 C53 120.1(10) . . ?
C49 C54 N5 119.9(8) . . ?
C53 C54 N5 120.0(10) . . ?
N5 C55 C56 127.0(10) . . ?
N5 C55 H55 116.5 . . ?
C56 C55 H55 116.5 . . ?
C57 C56 C55 124.1(10) . . ?
C57 C56 S10 113.5(8) . . ?
C55 C56 S10 122.4(8) . . ?
C56 C57 C59 108.2(9) . . ?
C56 C57 C58 126.4(10) . . ?
C59 C57 C58 125.5(10) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C57 114.6(10) . . ?
C60 C59 H59 122.7 . . ?
C57 C59 H59 122.7 . . ?
C59 C60 S10 112.2(9) . . ?
C59 C60 H60 123.9 . . ?
S10 C60 H60 123.9 . . ?
C62 C61 C65 120.3(10) . . ?
C62 C61 S11 117.0(8) . . ?
C65 C61 S11 122.7(8) . . ?
C63 C62 C61 119.8(11) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 121.0(12) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 C66 119.2(11) . . ?
C63 C64 H64 120.4 . . ?
C66 C64 H64 120.4 . . ?
C66 C65 C61 118.4(10) . . ?
C66 C65 N6 121.6(10) . . ?
C61 C65 N6 119.9(9) . . ?
C64 C66 C65 121.2(11) . . ?
C64 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
N6 C67 C68 128.3(12) . . ?
N6 C67 H67 115.9 . . ?
C68 C67 H67 115.9 . . ?
C67 C68 C69 126.3(13) . . ?
C67 C68 S12 123.3(9) . . ?
C69 C68 S12 110.4(10) . . ?
C70 C69 C71 127.7(14) . . ?
C70 C69 C68 125.4(14) . . ?
C71 C69 C68 106.8(13) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C69 118.5(14) . . ?
C72 C71 H71 120.8 . . ?
C69 C71 H71 120.8 . . ?
C71 C72 S12 110.9(15) . . ?
C71 C72 H72 124.6 . . ?
S12 C72 H72 124.6 . . ?
C78 C73 C74 117.5(10) . . ?
C78 C73 S13 124.6(8) . . ?
C74 C73 S13 117.9(8) . . ?
C75 C74 C73 119.6(11) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C76 C75 C74 121.5(11) . . ?
C76 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
C75 C76 C77 119.7(11) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 H76 120.2 . . ?
C76 C77 C78 120.6(11) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C77 C78 C73 120.8(10) . . ?
C77 C78 N7 121.1(9) . . ?
C73 C78 N7 118.0(9) . . ?
N7 C79 C80 124.9(13) . . ?
N7 C79 H79 117.5 . . ?
C80 C79 H79 117.5 . . ?
C81 C80 C79 126.7(14) . . ?
C81 C80 S14 111.4(10) . . ?
C79 C80 S14 121.5(10) . . ?
C80 C81 C83 113.1(14) . . ?
C80 C81 C82 124.2(15) . . ?
C83 C81 C82 122.7(14) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 C84 112.6(14) . . ?
C81 C83 H83 123.7 . . ?
C84 C83 H83 123.7 . . ?
C83 C84 S14 109.8(13) . . ?
C83 C84 H84 125.1 . . ?
S14 C84 H84 125.1 . . ?
C90 C85 C86 119.2(9) . . ?
C90 C85 S15 124.0(7) . . ?
C86 C85 S15 116.9(7) . . ?
C87 C86 C85 120.8(10) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C86 C87 C88 119.0(10) . . ?
C86 C87 H87 120.5 . . ?
C88 C87 H87 120.5 . . ?
C89 C88 C87 120.8(10) . . ?
C89 C88 H88 119.6 . . ?
C87 C88 H88 119.6 . . ?
C88 C89 C90 120.7(10) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 H89 119.6 . . ?
C85 C90 C89 119.2(9) . . ?
C85 C90 N8 120.0(8) . . ?
C89 C90 N8 120.8(9) . . ?
N8 C91 C92 128.1(9) . . ?
N8 C91 H91 116.0 . . ?
C92 C91 H91 116.0 . . ?
C93 C92 C91 127.8(9) . . ?
C93 C92 S16 110.2(7) . . ?
C91 C92 S16 122.0(7) . . ?
C92 C93 C95 113.0(9) . . ?
C92 C93 C94 124.3(9) . . ?
C95 C93 C94 122.6(9) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C93 111.8(9) . . ?
C96 C95 H95 124.1 . . ?
C93 C95 H95 124.1 . . ?
C95 C96 S16 114.0(8) . . ?
C95 C96 H96 123.0 . . ?
S16 C96 H96 123.0 . . ?
O3A Cl1 O2A 117.1(15) . . ?
O4B Cl1 O3B 114.6(10) . . ?
O3A Cl1 O1 113.5(9) . . ?
O2A Cl1 O1 110.5(12) . . ?
O4B Cl1 O1 111.3(8) . . ?
O3B Cl1 O1 107.9(8) . . ?
O3A Cl1 O4A 107.7(14) . . ?
O2A Cl1 O4A 104.4(16) . . ?
O1 Cl1 O4A 102.1(13) . . ?
O4B Cl1 O2B 103.3(9) . . ?
O3B Cl1 O2B 110.0(10) . . ?
O1 Cl1 O2B 109.6(8) . . ?
O6 Cl2 O8 113.3(8) . . ?
O6 Cl2 O5 113.7(7) . . ?
O8 Cl2 O5 109.0(7) . . ?
O6 Cl2 O7 110.1(9) . . ?
O8 Cl2 O7 104.4(9) . . ?
O5 Cl2 O7 105.6(8) . . ?
N10 C98 O10 135(4) . . ?
N10 C98 H98 112.7 . . ?
O10 C98 H98 112.7 . . ?
C98 N10 C100 115(3) . . ?
C98 N10 C99 107(3) . . ?
C100 N10 C99 122(2) . . ?
N10 C99 H99A 109.5 . . ?
N10 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N10 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N10 C100 H10A 109.5 . . ?
N10 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
N10 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O11 C101 N9 125(3) . . ?
O11 C101 H101 117.6 . . ?
N9 C101 H101 117.6 . . ?
C101 N9 C103 130(4) . . ?
C101 N9 C102 121(3) . . ?
C103 N9 C102 108(3) . . ?
N9 C102 H10D 109.5 . . ?
N9 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N9 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N9 C103 H10G 109.5 . . ?
N9 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
N9 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?

_refine_diff_density_max         2.469
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.160




