# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Ni11
_database_code_depnum_ccdc_archive 'CCDC 2292922'
loop_
_audit_author_name
_audit_author_address
jiqiangfan
;Anhui University
China
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H110 Ni11 S22, 2(C H2 Cl2)'
_chemical_formula_sum            'C134 H114 Cl4 Ni11 S22'
_chemical_formula_weight         3217.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.984(4)
_cell_length_b                   28.994(6)
_cell_length_c                   28.216(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.45(3)
_cell_angle_gamma                90
_cell_volume                     15320(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11717
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      70.311
_cell_measurement_theta_min      4.404
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.305
_exptl_absorpt_coefficient_mu    5.190
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45301
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.311
_diffrn_reflns_theta_min         4.404
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11717
_reflns_number_total             13994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         13994
_refine_ls_number_restraints     1166
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1438P)²+53.3916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1-Cl1
 1.63 with sigma of 0.02
 C1-Cl00
 1.63 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00K \\sim C2 \\sim C00L \\sim C3 \\sim C00M \\sim C4 \\sim C00O \\sim C5 \\sim
C00P \\sim C6 \\sim C016 \\sim C7 \\sim C028 \\sim C8 \\sim C02G \\sim C01R
\\sim C00Q \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X
\\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014
\\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim C01D \\sim C01E \\sim C01F
\\sim C01G \\sim C01H \\sim C01I \\sim C01K \\sim C01L \\sim C01M \\sim C01O
\\sim C01P \\sim C01Q \\sim C01S \\sim C01T \\sim C01U \\sim C01V \\sim C01W
\\sim C01Y \\sim C01Z \\sim C020 \\sim C023 \\sim C024 \\sim C025 \\sim C026
\\sim C029 \\sim C02A \\sim C02B \\sim C02C \\sim C02D \\sim C02E \\sim C02H
\\sim C02I \\sim C1 \\sim C02K: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
4. Others
 Fixed Sof: Cl1(0.5) Cl00(0.5) C1(0.5) H1A(0.5) H1B(0.5) H02F(0.5) H02J(0.5)
5.a Riding coordinates:
 C02K(H02F,H02J)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C00O(H00O), C5(H5), C6(H6), C016(H016), C7(H7), C028(H028),
 C8(H8), C02G(H02G), C01R(H01R), C00Q(H00Q), C00S(H00S), C00T(H00T), C00W(H00W),
  C00Y(H00Y), C010(H010), C013(H013), C014(H014), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020), C023(H023), C024(H024),
 C025(H025), C026(H026), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02H(H02H), C02I(H02I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.500000 0.51119(4) 0.250000 0.0314(2) Uani 1 2 d S T P . .
Ni02 Ni 0.45520(4) 0.55472(3) 0.33494(3) 0.0338(2) Uani 1 1 d . . . . .
Ni03 Ni 0.47300(4) 0.83612(3) 0.29434(3) 0.03354(19) Uani 1 1 d . . . . .
Ni04 Ni 0.41621(4) 0.79117(3) 0.38516(3) 0.0357(2) Uani 1 1 d . . . . .
Ni05 Ni 0.42043(5) 0.62901(3) 0.41137(3) 0.0416(2) Uani 1 1 d . . . . .
Ni06 Ni 0.39141(5) 0.71710(3) 0.44722(3) 0.0449(2) Uani 1 1 d . . . . .
S07 S 0.54687(6) 0.50988(4) 0.32751(4) 0.0357(2) Uani 1 1 d . . . . .
S08 S 0.52044(6) 0.80625(4) 0.36350(4) 0.0358(2) Uani 1 1 d . . . . .
S09 S 0.37563(6) 0.80206(4) 0.30845(4) 0.0370(2) Uani 1 1 d . . . . .
S0A S 0.51520(6) 0.60468(4) 0.38429(4) 0.0391(3) Uani 1 1 d . . . . .
S0B S 0.36648(6) 0.60132(4) 0.34194(4) 0.0382(3) Uani 1 1 d . . . . .
S0C S 0.39795(6) 0.51185(4) 0.27694(4) 0.0370(3) Uani 1 1 d . . . . .
S0D S 0.56958(6) 0.86808(4) 0.27518(4) 0.0370(3) Uani 1 1 d . . . . .
S0E S 0.31724(7) 0.76797(4) 0.40906(5) 0.0447(3) Uani 1 1 d . . . . .
S0F S 0.46264(7) 0.77739(4) 0.46127(4) 0.0443(3) Uani 1 1 d . . . . .
S0G S 0.47058(9) 0.66484(4) 0.47750(4) 0.0493(3) Uani 1 1 d . . . . .
S0H S 0.32165(8) 0.65653(4) 0.43197(5) 0.0517(3) Uani 1 1 d . . . . .
C00K C 0.5212(3) 0.45449(18) 0.3459(2) 0.0476(11) Uani 1 1 d . U . . .
C2 C 0.1798(4) 0.8700(2) 0.5104(3) 0.0673(13) Uani 1 1 d . U . A 1
C00L C 0.3085(3) 0.8458(2) 0.3050(2) 0.0468(10) Uani 1 1 d . U . . .
C3 C 0.1565(5) 0.9160(2) 0.5014(3) 0.0742(15) Uani 1 1 d . U . A 1
H3 H 0.139431 0.932533 0.525372 0.089 Uiso 1 1 calc R U . A 1
C00M C 0.5594(3) 0.85271(19) 0.39977(18) 0.0435(10) Uani 1 1 d . U . . .
C4 C 0.2352(5) 0.6039(4) 0.1875(3) 0.0937(19) Uani 1 1 d . U . . .
H4 H 0.201401 0.623062 0.169814 0.112 Uiso 1 1 calc R U . . .
C00O C 0.5369(3) 0.89737(18) 0.39221(19) 0.0443(10) Uani 1 1 d . U . . .
H00O H 0.499946 0.904163 0.367241 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2044(4) 0.8458(2) 0.4745(3) 0.0684(13) Uani 1 1 d . U . A 1
H5 H 0.217413 0.815006 0.479203 0.082 Uiso 1 1 calc R U . A 1
C00P C 0.3354(3) 0.5480(3) 0.2399(2) 0.0623(14) Uani 1 1 d . U . . .
C6 C 0.1842(5) 0.9125(3) 0.4215(3) 0.0761(14) Uani 1 1 d . U . A 1
H6 H 0.184716 0.925518 0.391407 0.091 Uiso 1 1 calc R U . A 1
C016 C 0.3557(4) 0.5874(3) 0.2198(2) 0.0743(16) Uani 1 1 d . U . . .
H016 H 0.403804 0.595173 0.223933 0.089 Uiso 1 1 calc R U . . .
C7 C 0.2097(5) 0.8670(2) 0.4316(3) 0.0743(14) Uani 1 1 d . U . . .
H7 H 0.230515 0.851093 0.408799 0.089 Uiso 1 1 calc R U . A 1
C028 C 0.3057(5) 0.6161(3) 0.1931(3) 0.0899(19) Uani 1 1 d . U . . .
H028 H 0.319859 0.643007 0.179297 0.108 Uiso 1 1 calc R U . . .
C8 C 0.1585(5) 0.9372(3) 0.4572(3) 0.0780(16) Uani 1 1 d . U . A 1
H8 H 0.142831 0.967374 0.451764 0.094 Uiso 1 1 calc R U . A 1
C02G C 0.2133(5) 0.5655(4) 0.2067(3) 0.0917(18) Uani 1 1 d . U . . .
H02G H 0.164942 0.558230 0.201820 0.110 Uiso 1 1 calc R U . . .
C01R C 0.2635(4) 0.5356(3) 0.2346(3) 0.0748(14) Uani 1 1 d . U . . .
H01R H 0.248902 0.508957 0.248631 0.090 Uiso 1 1 calc R U . . .
C00Q C 0.3244(3) 0.8896(2) 0.3240(2) 0.0535(12) Uani 1 1 d . U . . .
H00Q H 0.370030 0.896301 0.340078 0.064 Uiso 1 1 calc R U . . .
C00S C 0.2784(4) 0.7155(2) 0.3262(2) 0.0592(13) Uani 1 1 d . U . . .
H00S H 0.325967 0.706760 0.328830 0.071 Uiso 1 1 calc R U . . .
C00T C 0.6672(3) 0.8003(3) 0.3121(2) 0.0580(12) Uani 1 1 d . U . . .
H00T H 0.632449 0.778431 0.301246 0.070 Uiso 1 1 calc R U . . .
C00U C 0.2563(3) 0.7440(2) 0.3611(2) 0.0562(12) Uani 1 1 d . U . . .
C00V C 0.2911(3) 0.56690(19) 0.35110(19) 0.0462(10) Uani 1 1 d . U . . .
C00W C 0.3006(3) 0.5223(2) 0.3687(2) 0.0505(11) Uani 1 1 d . U . . .
H00W H 0.346229 0.510409 0.378208 0.061 Uiso 1 1 calc R U . . .
C00X C 0.5595(3) 0.68224(18) 0.4737(2) 0.0516(11) Uani 1 1 d . U . . .
C00Y C 0.5773(3) 0.70216(18) 0.4328(2) 0.0520(11) Uani 1 1 d . U . . .
H00Y H 0.542292 0.708253 0.406376 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.5778(4) 0.57848(19) 0.4311(2) 0.0538(11) Uani 1 1 d . U . . .
C010 C 0.6496(4) 0.5792(2) 0.4259(2) 0.0604(13) Uani 1 1 d . U . . .
H010 H 0.662956 0.591162 0.398143 0.072 Uiso 1 1 calc R U . . .
C011 C 0.6526(3) 0.8467(2) 0.3054(2) 0.0522(11) Uani 1 1 d . U . . .
C012 C 0.4183(4) 0.8174(2) 0.4942(2) 0.0655(14) Uani 1 1 d . U . . .
C013 C 0.6481(3) 0.7129(2) 0.4316(2) 0.0582(13) Uani 1 1 d . U . . .
H013 H 0.660836 0.724952 0.403595 0.070 Uiso 1 1 calc R U . . .
C014 C 0.5685(3) 0.9323(2) 0.4213(2) 0.0517(11) Uani 1 1 d . U . . .
H014 H 0.553101 0.962536 0.415414 0.062 Uiso 1 1 calc R U . . .
C018 C 0.6145(4) 0.8431(2) 0.4375(2) 0.0627(14) Uani 1 1 d . U . . .
H018 H 0.630473 0.812925 0.443071 0.075 Uiso 1 1 calc R U . . .
C019 C 0.2410(3) 0.8352(2) 0.2819(3) 0.0613(12) Uani 1 1 d . U . . .
H019 H 0.230001 0.805653 0.270196 0.074 Uiso 1 1 calc R U . . .
C01A C 0.2242(3) 0.5848(2) 0.3374(2) 0.0595(12) Uani 1 1 d . U . . .
H01A H 0.218677 0.614967 0.326127 0.071 Uiso 1 1 calc R U . . .
C01B C 0.2403(4) 0.4955(2) 0.3721(2) 0.0589(13) Uani 1 1 d . U . . .
H01B H 0.245647 0.465701 0.384208 0.071 Uiso 1 1 calc R U . . .
C01D C 0.2730(4) 0.9224(2) 0.3189(3) 0.0633(13) Uani 1 1 d . U . . .
H01D H 0.284154 0.951557 0.331711 0.076 Uiso 1 1 calc R U . . .
C01E C 0.1721(4) 0.5137(2) 0.3572(2) 0.0626(13) Uani 1 1 d . U . . .
H01E H 0.132042 0.495683 0.358837 0.075 Uiso 1 1 calc R U . . .
C01F C 0.5590(4) 0.5600(2) 0.4715(2) 0.0640(13) Uani 1 1 d . U . . .
H01F H 0.511347 0.558522 0.475402 0.077 Uiso 1 1 calc R U . . .
C01G C 0.1851(4) 0.7561(3) 0.3581(3) 0.0713(14) Uani 1 1 d . U . . .
H01G H 0.170003 0.774752 0.381367 0.086 Uiso 1 1 calc R U . . .
C01H C 0.6139(5) 0.5429(2) 0.5078(2) 0.0713(15) Uani 1 1 d . U . . .
H01H H 0.602160 0.530032 0.535674 0.086 Uiso 1 1 calc R U . . .
C01I C 0.5234(4) 0.4161(2) 0.3174(3) 0.0722(15) Uani 1 1 d . U . . .
H01I H 0.535360 0.419210 0.286909 0.087 Uiso 1 1 calc R U . . .
C01K C 0.3919(4) 0.8037(3) 0.5351(2) 0.0697(14) Uani 1 1 d . U . . .
H01K H 0.392578 0.772743 0.543972 0.084 Uiso 1 1 calc R U . . .
C01L C 0.1643(4) 0.5578(2) 0.3402(3) 0.0644(14) Uani 1 1 d . U . . .
H01L H 0.118832 0.569906 0.330546 0.077 Uiso 1 1 calc R U . . .
C01M C 0.6132(4) 0.6750(2) 0.5135(2) 0.0628(13) Uani 1 1 d . U . . .
H01M H 0.601701 0.661753 0.541292 0.075 Uiso 1 1 calc R U . . .
C01O C 0.6997(4) 0.7060(2) 0.4710(3) 0.0685(15) Uani 1 1 d . U . . .
H01O H 0.746778 0.714188 0.469950 0.082 Uiso 1 1 calc R U . . .
C01P C 0.6221(4) 0.9232(2) 0.4585(2) 0.0648(14) Uani 1 1 d . U . . .
H01P H 0.642802 0.946864 0.478301 0.078 Uiso 1 1 calc R U . . .
C01Q C 0.3641(4) 0.8372(3) 0.5628(3) 0.0780(15) Uani 1 1 d . U . . .
H01Q H 0.348618 0.828303 0.591105 0.094 Uiso 1 1 calc R U . . .
C01S C 0.6822(4) 0.6874(2) 0.5118(3) 0.0682(15) Uani 1 1 d . U . . .
H01S H 0.717356 0.683021 0.538575 0.082 Uiso 1 1 calc R U . . .
C01T C 0.7346(4) 0.7866(3) 0.3353(3) 0.0736(15) Uani 1 1 d . U . . .
H01T H 0.744585 0.755444 0.340330 0.088 Uiso 1 1 calc R U . . .
C01U C 0.1889(4) 0.8700(3) 0.2764(3) 0.0716(15) Uani 1 1 d . U . . .
H01U H 0.143343 0.863744 0.259998 0.086 Uiso 1 1 calc R U . . .
C01V C 0.7045(3) 0.8790(3) 0.3212(3) 0.0709(15) Uani 1 1 d . U . . .
H01V H 0.694566 0.910190 0.316494 0.085 Uiso 1 1 calc R U . . .
C01W C 0.5077(5) 0.3727(3) 0.3341(3) 0.0773(16) Uani 1 1 d . U . . .
H01W H 0.506390 0.347380 0.313773 0.093 Uiso 1 1 calc R U . . .
C01Y C 0.2051(4) 0.9140(3) 0.2954(3) 0.0719(14) Uani 1 1 d . U . . .
H01Y H 0.170572 0.937080 0.292165 0.086 Uiso 1 1 calc R U . . .
C01Z C 0.6820(5) 0.5452(2) 0.5020(3) 0.0762(16) Uani 1 1 d . U . . .
H01Z H 0.717283 0.534794 0.526500 0.091 Uiso 1 1 calc R U . . .
C020 C 0.2287(4) 0.7005(3) 0.2877(3) 0.0705(14) Uani 1 1 d . U . . .
H020 H 0.243439 0.681848 0.264357 0.085 Uiso 1 1 calc R U . . .
C023 C 0.6451(4) 0.8783(3) 0.4665(3) 0.0735(16) Uani 1 1 d . U . . .
H023 H 0.681792 0.871712 0.491686 0.088 Uiso 1 1 calc R U . . .
C024 C 0.4960(5) 0.4485(3) 0.3887(3) 0.0734(15) Uani 1 1 d . U . . .
H024 H 0.487732 0.474207 0.406638 0.088 Uiso 1 1 calc R U . . .
C025 C 0.4129(5) 0.8633(3) 0.4803(3) 0.0814(16) Uani 1 1 d . U . . .
H025 H 0.430288 0.872435 0.452858 0.098 Uiso 1 1 calc R U . . .
C026 C 0.7008(5) 0.5621(2) 0.4621(3) 0.0732(16) Uani 1 1 d . U . . .
H026 H 0.748681 0.562402 0.458577 0.088 Uiso 1 1 calc R U . . .
C029 C 0.4945(5) 0.3669(3) 0.3788(3) 0.0777(16) Uani 1 1 d . U . . .
H029 H 0.493362 0.337430 0.391646 0.093 Uiso 1 1 calc R U . . .
C02A C 0.3592(5) 0.8814(3) 0.5498(3) 0.0846(15) Uani 1 1 d . U . . .
H02A H 0.340873 0.902803 0.569141 0.102 Uiso 1 1 calc R U . . .
C02B C 0.1583(4) 0.7126(3) 0.2836(3) 0.0815(17) Uani 1 1 d . U . . .
H02B H 0.125958 0.702719 0.257130 0.098 Uiso 1 1 calc R U . . .
C02C C 0.1351(4) 0.7391(3) 0.3181(3) 0.0825(16) Uani 1 1 d . U . . .
H02C H 0.086874 0.746107 0.315592 0.099 Uiso 1 1 calc R U . . .
C02D C 0.4826(5) 0.4048(3) 0.4054(3) 0.0816(17) Uani 1 1 d . U . . .
H02D H 0.465869 0.401376 0.434359 0.098 Uiso 1 1 calc R U . . .
C02E C 0.7866(4) 0.8192(3) 0.3508(3) 0.0822(17) Uani 1 1 d . U . . .
H02E H 0.831633 0.809695 0.365688 0.099 Uiso 1 1 calc R U . . .
C02H C 0.7724(4) 0.8650(3) 0.3444(3) 0.0829(17) Uani 1 1 d . U . . .
H02H H 0.807147 0.886880 0.355338 0.099 Uiso 1 1 calc R U . . .
C02I C 0.3817(5) 0.8963(3) 0.5068(3) 0.0885(16) Uani 1 1 d . U . . .
H02I H 0.375935 0.926765 0.496533 0.106 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5519(4) 0.7620(2) 0.6290(3) 0.145(3) Uani 0.5 1 d D . P . .
Cl00 Cl 0.6535(2) 0.8161(2) 0.59285(18) 0.1035(15) Uani 0.5 1 d D . P . .
C1 C 0.5759(8) 0.7901(6) 0.5822(5) 0.081(3) Uani 0.5 1 d D U P . .
H1A H 0.576652 0.768211 0.556261 0.097 Uiso 0.5 1 calc R U P . .
H1B H 0.539589 0.812928 0.571039 0.097 Uiso 0.5 1 calc R U P . .
Cl0I Cl 0.4996(3) 0.69022(10) 0.30023(10) 0.1584(17) Uani 1 1 d . . . . .
C02K C 0.500000 0.7174(5) 0.250000 0.190(13) Uani 1 2 d S T P . .
H02F H 0.541290 0.737562 0.254590 0.228 Uiso 0.5 1 d R U P . .
H02J H 0.458710 0.737562 0.245410 0.228 Uiso 0.5 1 d 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
Ni01 Ni02 2.9546(10) 2_655 ?
Ni01 Ni02 2.9547(10) . ?
Ni01 S07 2.2220(12) 2_655 ?
Ni01 S07 2.2220(12) . ?
Ni01 S0C 2.1943(12) 2_655 ?
Ni01 S0C 2.1943(12) . ?
Ni02 S07 2.2097(14) . ?
Ni02 S0A 2.1941(14) . ?
Ni02 S0B 2.1932(14) . ?
Ni02 S0C 2.1956(14) . ?
Ni03 Ni03 2.8554(16) 2_655 ?
Ni03 S08 2.1893(14) . ?
Ni03 S09 2.1893(14) . ?
Ni03 S0D 2.1998(14) 2_655 ?
Ni03 S0D 2.1993(14) . ?
Ni04 Ni06 2.8585(12) . ?
Ni04 S08 2.2083(14) . ?
Ni04 S09 2.1977(15) . ?
Ni04 S0E 2.2032(15) . ?
Ni04 S0F 2.2199(16) . ?
Ni05 Ni06 2.8342(13) . ?
Ni05 S0A 2.1840(16) . ?
Ni05 S0B 2.2074(15) . ?
Ni05 S0G 2.2098(16) . ?
Ni05 S0H 2.2020(17) . ?
Ni06 S0E 2.1951(18) . ?
Ni06 S0F 2.2057(15) . ?
Ni06 S0G 2.2054(18) . ?
Ni06 S0H 2.1991(16) . ?
S07 C00K 1.780(5) . ?
S08 C00M 1.778(5) . ?
S09 C00L 1.789(5) . ?
S0A C00Z 1.793(6) . ?
S0B C00V 1.797(5) . ?
S0C C00P 1.788(6) . ?
S0D C011 1.776(5) . ?
S0E C00U 1.773(6) . ?
S0F C012 1.783(7) . ?
S0G C00X 1.781(7) . ?
S0H C2 1.802(7) 7_566 ?
C00K C01I 1.377(9) . ?
C00K C024 1.380(9) . ?
C2 C3 1.417(10) . ?
C2 C5 1.376(8) . ?
C00L C00Q 1.394(9) . ?
C00L C019 1.373(8) . ?
C3 H3 0.9300 . ?
C3 C8 1.394(10) . ?
C00M C00O 1.369(8) . ?
C00M C018 1.392(8) . ?
C4 H4 0.9300 . ?
C4 C028 1.369(14) . ?
C4 C02G 1.333(14) . ?
C00O H00O 0.9300 . ?
C00O C014 1.378(8) . ?
C5 H5 0.9300 . ?
C5 C7 1.375(10) . ?
C00P C016 1.358(12) . ?
C00P C01R 1.396(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.418(10) . ?
C6 C8 1.390(10) . ?
C016 H016 0.9300 . ?
C016 C028 1.388(10) . ?
C7 H7 0.9300 . ?
C028 H028 0.9300 . ?
C8 H8 0.9300 . ?
C02G H02G 0.9300 . ?
C02G C01R 1.426(11) . ?
C01R H01R 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C01D 1.352(9) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.400(9) . ?
C00S C020 1.386(9) . ?
C00T H00T 0.9300 . ?
C00T C011 1.380(10) . ?
C00T C01T 1.396(8) . ?
C00U C01G 1.386(10) . ?
C00V C00W 1.386(8) . ?
C00V C01A 1.369(9) . ?
C00W H00W 0.9300 . ?
C00W C01B 1.399(8) . ?
C00X C00Y 1.383(8) . ?
C00X C01M 1.403(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C013 1.385(9) . ?
C00Z C010 1.393(10) . ?
C00Z C01F 1.361(9) . ?
C010 H010 0.9300 . ?
C010 C026 1.382(9) . ?
C011 C01V 1.378(9) . ?
C012 C01K 1.390(9) . ?
C012 C025 1.385(11) . ?
C013 H013 0.9300 . ?
C013 C01O 1.372(9) . ?
C014 H014 0.9300 . ?
C014 C01P 1.363(9) . ?
C018 H018 0.9300 . ?
C018 C023 1.375(9) . ?
C019 H019 0.9300 . ?
C019 C01U 1.402(9) . ?
C01A H01A 0.9300 . ?
C01A C01L 1.393(9) . ?
C01B H01B 0.9300 . ?
C01B C01E 1.396(10) . ?
C01D H01D 0.9300 . ?
C01D C01Y 1.372(10) . ?
C01E H01E 0.9300 . ?
C01E C01L 1.366(10) . ?
C01F H01F 0.9300 . ?
C01F C01H 1.425(10) . ?
C01G H01G 0.9300 . ?
C01G C02C 1.438(11) . ?
C01H H01H 0.9300 . ?
C01H C01Z 1.330(12) . ?
C01I H01I 0.9300 . ?
C01I C01W 1.393(10) . ?
C01K H01K 0.9300 . ?
C01K C01Q 1.404(10) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01S 1.368(11) . ?
C01O H01O 0.9300 . ?
C01O C01S 1.360(11) . ?
C01P H01P 0.9300 . ?
C01P C023 1.381(10) . ?
C01Q H01Q 0.9300 . ?
C01Q C02A 1.334(12) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C02E 1.385(12) . ?
C01U H01U 0.9300 . ?
C01U C01Y 1.399(11) . ?
C01V H01V 0.9300 . ?
C01V C02H 1.405(10) . ?
C01W H01W 0.9300 . ?
C01W C029 1.335(11) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C026 1.329(12) . ?
C020 H020 0.9300 . ?
C020 C02B 1.368(12) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C02D 1.388(10) . ?
C025 H025 0.9300 . ?
C025 C02I 1.403(10) . ?
C026 H026 0.9300 . ?
C029 H029 0.9300 . ?
C029 C02D 1.372(11) . ?
C02A H02A 0.9300 . ?
C02A C02I 1.417(11) . ?
C02B H02B 0.9300 . ?
C02B C02C 1.368(13) . ?
C02C H02C 0.9300 . ?
C02D H02D 0.9300 . ?
C02E H02E 0.9300 . ?
C02E C02H 1.363(13) . ?
C02H H02H 0.9300 . ?
C02I H02I 0.9300 . ?
Cl1 C1 1.678(13) . ?
Cl00 C1 1.638(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
Cl0I C02K 1.622(8) . ?
C02K H02F 0.9700 . ?
C02K H02J 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni02 Ni01 Ni02 129.43(5) 2_655 . ?
S07 Ni01 Ni02 48.01(3) . . ?
S07 Ni01 Ni02 133.13(4) . 2_655 ?
S07 Ni01 Ni02 133.13(4) 2_655 . ?
S07 Ni01 Ni02 48.01(3) 2_655 2_655 ?
S07 Ni01 S07 178.04(8) 2_655 . ?
S0C Ni01 Ni02 47.71(4) 2_655 2_655 ?
S0C Ni01 Ni02 131.71(5) 2_655 . ?
S0C Ni01 Ni02 131.71(5) . 2_655 ?
S0C Ni01 Ni02 47.71(4) . . ?
S0C Ni01 S07 96.17(5) 2_655 . ?
S0C Ni01 S07 83.85(5) . . ?
S0C Ni01 S07 96.17(5) . 2_655 ?
S0C Ni01 S07 83.85(5) 2_655 2_655 ?
S0C Ni01 S0C 179.00(8) . 2_655 ?
S07 Ni02 Ni01 48.36(4) . . ?
S0A Ni02 Ni01 127.46(5) . . ?
S0A Ni02 S07 96.53(5) . . ?
S0A Ni02 S0C 171.38(6) . . ?
S0B Ni02 Ni01 131.59(5) . . ?
S0B Ni02 S07 178.01(6) . . ?
S0B Ni02 S0A 82.10(5) . . ?
S0B Ni02 S0C 97.03(5) . . ?
S0C Ni02 Ni01 47.68(3) . . ?
S0C Ni02 S07 84.11(5) . . ?
S08 Ni03 Ni03 128.82(5) . 2_655 ?
S08 Ni03 S09 84.00(5) . . ?
S08 Ni03 S0D 98.52(5) . . ?
S08 Ni03 S0D 177.09(6) . 2_655 ?
S09 Ni03 Ni03 126.49(5) . 2_655 ?
S09 Ni03 S0D 98.89(6) . 2_655 ?
S09 Ni03 S0D 176.01(6) . . ?
S0D Ni03 Ni03 49.54(4) . 2_655 ?
S0D Ni03 Ni03 49.52(4) 2_655 2_655 ?
S0D Ni03 S0D 78.61(6) . 2_655 ?
S08 Ni04 Ni06 124.29(5) . . ?
S08 Ni04 S0F 94.12(6) . . ?
S09 Ni04 Ni06 130.15(5) . . ?
S09 Ni04 S08 83.36(5) . . ?
S09 Ni04 S0E 99.59(6) . . ?
S09 Ni04 S0F 176.35(6) . . ?
S0E Ni04 Ni06 49.34(5) . . ?
S0E Ni04 S08 173.25(6) . . ?
S0E Ni04 S0F 82.64(6) . . ?
S0F Ni04 Ni06 49.55(4) . . ?
S0A Ni05 Ni06 129.45(5) . . ?
S0A Ni05 S0B 82.00(5) . . ?
S0A Ni05 S0G 100.47(6) . . ?
S0A Ni05 S0H 174.59(7) . . ?
S0B Ni05 Ni06 123.74(5) . . ?
S0B Ni05 S0G 173.27(6) . . ?
S0G Ni05 Ni06 50.00(5) . . ?
S0H Ni05 Ni06 49.87(4) . . ?
S0H Ni05 S0B 94.30(6) . . ?
S0H Ni05 S0G 82.78(7) . . ?
Ni05 Ni06 Ni04 113.41(4) . . ?
S0E Ni06 Ni04 49.59(4) . . ?
S0E Ni06 Ni05 125.24(5) . . ?
S0E Ni06 S0F 83.15(6) . . ?
S0E Ni06 S0G 173.27(6) . . ?
S0E Ni06 S0H 97.09(7) . . ?
S0F Ni06 Ni04 49.98(4) . . ?
S0F Ni06 Ni05 128.97(6) . . ?
S0G Ni06 Ni04 125.68(6) . . ?
S0G Ni06 Ni05 50.13(4) . . ?
S0G Ni06 S0F 96.67(7) . . ?
S0H Ni06 Ni04 129.39(6) . . ?
S0H Ni06 Ni05 49.96(4) . . ?
S0H Ni06 S0F 178.77(7) . . ?
S0H Ni06 S0G 82.95(6) . . ?
Ni02 S07 Ni01 83.63(5) . . ?
C00K S07 Ni01 102.6(2) . . ?
C00K S07 Ni02 104.22(18) . . ?
Ni03 S08 Ni04 93.94(5) . . ?
C00M S08 Ni03 106.55(18) . . ?
C00M S08 Ni04 107.33(18) . . ?
Ni03 S09 Ni04 94.24(6) . . ?
C00L S09 Ni03 106.64(19) . . ?
C00L S09 Ni04 106.66(19) . . ?
Ni05 S0A Ni02 93.64(6) . . ?
C00Z S0A Ni02 113.56(18) . . ?
C00Z S0A Ni05 111.3(2) . . ?
Ni02 S0B Ni05 93.02(6) . . ?
C00V S0B Ni02 108.17(18) . . ?
C00V S0B Ni05 109.80(18) . . ?
Ni01 S0C Ni02 84.61(5) . . ?
C00P S0C Ni01 110.0(2) . . ?
C00P S0C Ni02 107.7(2) . . ?
Ni03 S0D Ni03 80.94(5) . 2_655 ?
C011 S0D Ni03 116.4(2) . . ?
C011 S0D Ni03 116.7(2) . 2_655 ?
Ni06 S0E Ni04 81.07(6) . . ?
C00U S0E Ni04 111.6(2) . . ?
C00U S0E Ni06 113.4(2) . . ?
Ni06 S0F Ni04 80.47(5) . . ?
C012 S0F Ni04 103.9(3) . . ?
C012 S0F Ni06 106.4(2) . . ?
Ni06 S0G Ni05 79.87(6) . . ?
C00X S0G Ni05 111.32(19) . . ?
C00X S0G Ni06 111.97(18) . . ?
Ni06 S0H Ni05 80.18(6) . . ?
C2 S0H Ni05 102.9(3) 7_566 . ?
C2 S0H Ni06 105.2(2) 7_566 . ?
C01I C00K S07 121.5(4) . . ?
C01I C00K C024 117.1(6) . . ?
C024 C00K S07 121.3(5) . . ?
C3 C2 S0H 120.9(5) . 7_566 ?
C5 C2 S0H 120.3(6) . 7_566 ?
C5 C2 C3 118.7(6) . . ?
C00Q C00L S09 121.2(4) . . ?
C019 C00L S09 118.0(5) . . ?
C019 C00L C00Q 120.8(5) . . ?
C2 C3 H3 119.3 . . ?
C8 C3 C2 121.5(6) . . ?
C8 C3 H3 119.3 . . ?
C00O C00M S08 122.5(4) . . ?
C00O C00M C018 119.0(5) . . ?
C018 C00M S08 118.5(4) . . ?
C028 C4 H4 118.9 . . ?
C02G C4 H4 118.9 . . ?
C02G C4 C028 122.3(8) . . ?
C00M C00O H00O 119.7 . . ?
C00M C00O C014 120.5(5) . . ?
C014 C00O H00O 119.7 . . ?
C2 C5 H5 119.9 . . ?
C7 C5 C2 120.3(7) . . ?
C7 C5 H5 119.9 . . ?
C016 C00P S0C 122.0(5) . . ?
C016 C00P C01R 120.8(7) . . ?
C01R C00P S0C 117.1(6) . . ?
C7 C6 H6 120.6 . . ?
C8 C6 H6 120.6 . . ?
C8 C6 C7 118.8(7) . . ?
C00P C016 H016 119.5 . . ?
C00P C016 C028 121.1(9) . . ?
C028 C016 H016 119.5 . . ?
C5 C7 C6 121.4(6) . . ?
C5 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C4 C028 C016 118.3(10) . . ?
C4 C028 H028 120.8 . . ?
C016 C028 H028 120.8 . . ?
C3 C8 H8 120.4 . . ?
C6 C8 C3 119.1(7) . . ?
C6 C8 H8 120.4 . . ?
C4 C02G H02G 119.7 . . ?
C4 C02G C01R 120.5(9) . . ?
C01R C02G H02G 119.7 . . ?
C00P C01R C02G 117.0(9) . . ?
C00P C01R H01R 121.5 . . ?
C02G C01R H01R 121.5 . . ?
C00L C00Q H00Q 120.2 . . ?
C01D C00Q C00L 119.6(6) . . ?
C01D C00Q H00Q 120.2 . . ?
C00U C00S H00S 120.3 . . ?
C020 C00S H00S 120.3 . . ?
C020 C00S C00U 119.5(7) . . ?
C011 C00T H00T 120.4 . . ?
C011 C00T C01T 119.3(7) . . ?
C01T C00T H00T 120.4 . . ?
C00S C00U S0E 122.3(5) . . ?
C01G C00U S0E 117.0(5) . . ?
C01G C00U C00S 120.6(6) . . ?
C00W C00V S0B 120.7(4) . . ?
C01A C00V S0B 118.2(5) . . ?
C01A C00V C00W 121.0(5) . . ?
C00V C00W H00W 120.6 . . ?
C00V C00W C01B 118.8(6) . . ?
C01B C00W H00W 120.6 . . ?
C00Y C00X S0G 122.2(4) . . ?
C00Y C00X C01M 119.1(6) . . ?
C01M C00X S0G 118.7(5) . . ?
C00X C00Y H00Y 120.5 . . ?
C00X C00Y C013 119.1(6) . . ?
C013 C00Y H00Y 120.5 . . ?
C010 C00Z S0A 117.3(5) . . ?
C01F C00Z S0A 123.4(6) . . ?
C01F C00Z C010 119.3(6) . . ?
C00Z C010 H010 120.0 . . ?
C026 C010 C00Z 120.0(7) . . ?
C026 C010 H010 120.0 . . ?
C00T C011 S0D 123.2(5) . . ?
C01V C011 S0D 116.8(5) . . ?
C01V C011 C00T 120.0(6) . . ?
C01K C012 S0F 120.7(6) . . ?
C025 C012 S0F 119.8(5) . . ?
C025 C012 C01K 119.4(6) . . ?
C00Y C013 H013 119.6 . . ?
C01O C013 C00Y 120.9(7) . . ?
C01O C013 H013 119.6 . . ?
C00O C014 H014 119.6 . . ?
C01P C014 C00O 120.9(6) . . ?
C01P C014 H014 119.6 . . ?
C00M C018 H018 120.1 . . ?
C023 C018 C00M 119.8(6) . . ?
C023 C018 H018 120.1 . . ?
C00L C019 H019 120.7 . . ?
C00L C019 C01U 118.6(6) . . ?
C01U C019 H019 120.7 . . ?
C00V C01A H01A 120.0 . . ?
C00V C01A C01L 119.9(7) . . ?
C01L C01A H01A 120.0 . . ?
C00W C01B H01B 120.0 . . ?
C01E C01B C00W 120.0(6) . . ?
C01E C01B H01B 120.0 . . ?
C00Q C01D H01D 118.9 . . ?
C00Q C01D C01Y 122.1(7) . . ?
C01Y C01D H01D 118.9 . . ?
C01B C01E H01E 120.0 . . ?
C01L C01E C01B 120.0(6) . . ?
C01L C01E H01E 120.0 . . ?
C00Z C01F H01F 120.7 . . ?
C00Z C01F C01H 118.5(7) . . ?
C01H C01F H01F 120.7 . . ?
C00U C01G H01G 121.0 . . ?
C00U C01G C02C 118.0(7) . . ?
C02C C01G H01G 121.0 . . ?
C01F C01H H01H 119.8 . . ?
C01Z C01H C01F 120.3(7) . . ?
C01Z C01H H01H 119.8 . . ?
C00K C01I H01I 119.9 . . ?
C00K C01I C01W 120.3(7) . . ?
C01W C01I H01I 119.9 . . ?
C012 C01K H01K 120.6 . . ?
C012 C01K C01Q 118.9(7) . . ?
C01Q C01K H01K 120.6 . . ?
C01A C01L H01L 119.9 . . ?
C01E C01L C01A 120.2(7) . . ?
C01E C01L H01L 119.9 . . ?
C00X C01M H01M 119.8 . . ?
C01S C01M C00X 120.5(7) . . ?
C01S C01M H01M 119.8 . . ?
C013 C01O H01O 119.9 . . ?
C01S C01O C013 120.3(7) . . ?
C01S C01O H01O 119.9 . . ?
C014 C01P H01P 120.5 . . ?
C014 C01P C023 119.0(6) . . ?
C023 C01P H01P 120.5 . . ?
C01K C01Q H01Q 119.1 . . ?
C02A C01Q C01K 121.8(7) . . ?
C02A C01Q H01Q 119.1 . . ?
C01M C01S H01S 119.9 . . ?
C01O C01S C01M 120.1(6) . . ?
C01O C01S H01S 119.9 . . ?
C00T C01T H01T 119.8 . . ?
C02E C01T C00T 120.4(8) . . ?
C02E C01T H01T 119.8 . . ?
C019 C01U H01U 119.7 . . ?
C01Y C01U C019 120.5(7) . . ?
C01Y C01U H01U 119.7 . . ?
C011 C01V H01V 119.7 . . ?
C011 C01V C02H 120.6(8) . . ?
C02H C01V H01V 119.7 . . ?
C01I C01W H01W 119.4 . . ?
C029 C01W C01I 121.1(8) . . ?
C029 C01W H01W 119.4 . . ?
C01D C01Y C01U 118.4(6) . . ?
C01D C01Y H01Y 120.8 . . ?
C01U C01Y H01Y 120.8 . . ?
C01H C01Z H01Z 119.2 . . ?
C026 C01Z C01H 121.6(7) . . ?
C026 C01Z H01Z 119.2 . . ?
C00S C020 H020 119.5 . . ?
C02B C020 C00S 121.0(8) . . ?
C02B C020 H020 119.5 . . ?
C018 C023 C01P 120.8(6) . . ?
C018 C023 H023 119.6 . . ?
C01P C023 H023 119.6 . . ?
C00K C024 H024 119.3 . . ?
C00K C024 C02D 121.4(7) . . ?
C02D C024 H024 119.3 . . ?
C012 C025 H025 119.3 . . ?
C012 C025 C02I 121.5(7) . . ?
C02I C025 H025 119.3 . . ?
C010 C026 H026 119.9 . . ?
C01Z C026 C010 120.2(8) . . ?
C01Z C026 H026 119.9 . . ?
C01W C029 H029 120.4 . . ?
C01W C029 C02D 119.2(7) . . ?
C02D C029 H029 120.4 . . ?
C01Q C02A H02A 119.6 . . ?
C01Q C02A C02I 120.8(7) . . ?
C02I C02A H02A 119.6 . . ?
C020 C02B H02B 119.8 . . ?
C02C C02B C020 120.5(7) . . ?
C02C C02B H02B 119.8 . . ?
C01G C02C H02C 119.8 . . ?
C02B C02C C01G 120.3(8) . . ?
C02B C02C H02C 119.8 . . ?
C024 C02D H02D 120.4 . . ?
C029 C02D C024 119.3(7) . . ?
C029 C02D H02D 120.4 . . ?
C01T C02E H02E 119.7 . . ?
C02H C02E C01T 120.5(7) . . ?
C02H C02E H02E 119.7 . . ?
C01V C02H H02H 120.4 . . ?
C02E C02H C01V 119.3(8) . . ?
C02E C02H H02H 120.4 . . ?
C025 C02I C02A 117.4(8) . . ?
C025 C02I H02I 121.3 . . ?
C02A C02I H02I 121.3 . . ?
Cl1 C1 H1A 108.4 . . ?
Cl1 C1 H1B 108.4 . . ?
Cl00 C1 Cl1 115.5(9) . . ?
Cl00 C1 H1A 108.4 . . ?
Cl00 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
Cl0I C02K Cl0I 122.0(10) . 2_655 ?
Cl0I C02K H02F 107.2 . . ?
Cl0I C02K H02F 106.8 2_655 . ?
Cl0I C02K H02J 107.2 2_655 . ?
Cl0I C02K H02J 106.8 . . ?
H02F C02K H02J 105.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 S07 C00K C01I 40.9(6) . . . . ?
Ni01 S07 C00K C024 -136.9(6) . . . . ?
Ni01 S0C C00P C016 -35.8(5) . . . . ?
Ni01 S0C C00P C01R 147.9(4) . . . . ?
Ni02 S07 C00K C01I 127.4(6) . . . . ?
Ni02 S07 C00K C024 -50.4(6) . . . . ?
Ni02 S0A C00Z C010 102.4(4) . . . . ?
Ni02 S0A C00Z C01F -80.3(5) . . . . ?
Ni02 S0B C00V C00W 22.1(5) . . . . ?
Ni02 S0B C00V C01A -153.9(4) . . . . ?
Ni02 S0C C00P C016 54.8(5) . . . . ?
Ni02 S0C C00P C01R -121.5(4) . . . . ?
Ni03 S08 C00M C00O 24.1(5) . . . . ?
Ni03 S08 C00M C018 -156.5(5) . . . . ?
Ni03 S09 C00L C00Q -40.2(5) . . . . ?
Ni03 S09 C00L C019 138.1(5) . . . . ?
Ni03 S0D C011 C00T 44.9(5) . . . . ?
Ni03 S0D C011 C00T -48.2(6) 2_655 . . . ?
Ni03 S0D C011 C01V 129.8(5) 2_655 . . . ?
Ni03 S0D C011 C01V -137.2(5) . . . . ?
Ni04 S08 C00M C00O -75.6(5) . . . . ?
Ni04 S08 C00M C018 103.9(5) . . . . ?
Ni04 S09 C00L C00Q 59.6(5) . . . . ?
Ni04 S09 C00L C019 -122.1(5) . . . . ?
Ni04 S0E C00U C00S 40.1(6) . . . . ?
Ni04 S0E C00U C01G -137.3(5) . . . . ?
Ni04 S0F C012 C01K 135.2(6) . . . . ?
Ni04 S0F C012 C025 -47.8(7) . . . . ?
Ni05 S0A C00Z C010 -153.4(4) . . . . ?
Ni05 S0A C00Z C01F 23.8(5) . . . . ?
Ni05 S0B C00V C00W -78.1(4) . . . . ?
Ni05 S0B C00V C01A 105.9(4) . . . . ?
Ni05 S0G C00X C00Y 43.4(5) . . . . ?
Ni05 S0G C00X C01M -135.9(4) . . . . ?
Ni06 S0E C00U C00S -49.3(6) . . . . ?
Ni06 S0E C00U C01G 133.3(5) . . . . ?
Ni06 S0F C012 C01K 51.2(7) . . . . ?
Ni06 S0F C012 C025 -131.8(6) . . . . ?
Ni06 S0G C00X C00Y -43.9(5) . . . . ?
Ni06 S0G C00X C01M 136.7(4) . . . . ?
S07 C00K C01I C01W 175.6(6) . . . . ?
S07 C00K C024 C02D -173.5(7) . . . . ?
S08 C00M C00O C014 179.8(4) . . . . ?
S08 C00M C018 C023 -179.3(6) . . . . ?
S09 C00L C00Q C01D 177.1(5) . . . . ?
S09 C00L C019 C01U -176.2(5) . . . . ?
S0A C00Z C010 C026 176.0(5) . . . . ?
S0A C00Z C01F C01H -175.8(5) . . . . ?
S0B C00V C00W C01B -175.4(4) . . . . ?
S0B C00V C01A C01L 174.8(5) . . . . ?
S0C C00P C016 C028 -176.7(5) . . . . ?
S0C C00P C01R C02G 177.4(5) . . . . ?
S0D C011 C01V C02H -178.4(6) . . . . ?
S0E C00U C01G C02C 176.8(6) . . . . ?
S0F C012 C01K C01Q 173.3(6) . . . . ?
S0F C012 C025 C02I -176.6(7) . . . . ?
S0G C00X C00Y C013 -177.1(4) . . . . ?
S0G C00X C01M C01S 179.2(5) . . . . ?
S0H C2 C3 C8 178.9(7) 7_566 . . . ?
S0H C2 C5 C7 -175.9(6) 7_566 . . . ?
C00K C01I C01W C029 -4.1(14) . . . . ?
C00K C024 C02D C029 -0.3(14) . . . . ?
C2 C3 C8 C6 -0.2(14) . . . . ?
C2 C5 C7 C6 -5.9(13) . . . . ?
C00L C00Q C01D C01Y -0.1(10) . . . . ?
C00L C019 C01U C01Y -2.0(11) . . . . ?
C3 C2 C5 C7 3.6(13) . . . . ?
C00M C00O C014 C01P -0.9(9) . . . . ?
C00M C018 C023 C01P -0.2(13) . . . . ?
C4 C02G C01R C00P -1.1(11) . . . . ?
C00O C00M C018 C023 0.1(10) . . . . ?
C00O C014 C01P C023 0.9(11) . . . . ?
C5 C2 C3 C8 -0.5(13) . . . . ?
C00P C016 C028 C4 0.2(10) . . . . ?
C016 C00P C01R C02G 1.0(9) . . . . ?
C7 C6 C8 C3 -2.0(13) . . . . ?
C028 C4 C02G C01R 0.7(13) . . . . ?
C8 C6 C7 C5 5.1(13) . . . . ?
C02G C4 C028 C016 -0.2(12) . . . . ?
C01R C00P C016 C028 -0.6(10) . . . . ?
C00Q C00L C019 C01U 2.1(10) . . . . ?
C00Q C01D C01Y C01U 0.2(11) . . . . ?
C00S C00U C01G C02C -0.7(10) . . . . ?
C00S C020 C02B C02C -1.5(12) . . . . ?
C00T C011 C01V C02H -0.4(10) . . . . ?
C00T C01T C02E C02H 1.2(12) . . . . ?
C00U C00S C020 C02B -0.8(11) . . . . ?
C00U C01G C02C C02B -1.5(12) . . . . ?
C00V C00W C01B C01E 0.8(9) . . . . ?
C00V C01A C01L C01E 0.7(10) . . . . ?
C00W C00V C01A C01L -1.2(9) . . . . ?
C00W C01B C01E C01L -1.2(10) . . . . ?
C00X C00Y C013 C01O -3.1(9) . . . . ?
C00X C01M C01S C01O -1.2(10) . . . . ?
C00Y C00X C01M C01S -0.2(9) . . . . ?
C00Y C013 C01O C01S 1.7(10) . . . . ?
C00Z C010 C026 C01Z -0.4(10) . . . . ?
C00Z C01F C01H C01Z 0.2(10) . . . . ?
C010 C00Z C01F C01H 1.4(9) . . . . ?
C011 C00T C01T C02E -0.9(11) . . . . ?
C011 C01V C02H C02E 0.6(12) . . . . ?
C012 C01K C01Q C02A 3.3(13) . . . . ?
C012 C025 C02I C02A 3.3(14) . . . . ?
C013 C01O C01S C01M 0.5(10) . . . . ?
C014 C01P C023 C018 -0.3(13) . . . . ?
C018 C00M C00O C014 0.4(8) . . . . ?
C019 C00L C00Q C01D -1.1(9) . . . . ?
C019 C01U C01Y C01D 0.8(12) . . . . ?
C01A C00V C00W C01B 0.4(8) . . . . ?
C01B C01E C01L C01A 0.5(10) . . . . ?
C01F C00Z C010 C026 -1.3(9) . . . . ?
C01F C01H C01Z C026 -2.0(11) . . . . ?
C01H C01Z C026 C010 2.1(11) . . . . ?
C01I C00K C024 C02D 8.6(12) . . . . ?
C01I C01W C029 C02D 12.6(14) . . . . ?
C01K C012 C025 C02I 0.4(13) . . . . ?
C01K C01Q C02A C02I 0.5(14) . . . . ?
C01M C00X C00Y C013 2.3(8) . . . . ?
C01Q C02A C02I C025 -3.7(14) . . . . ?
C01T C00T C011 S0D 178.4(5) . . . . ?
C01T C00T C011 C01V 0.6(9) . . . . ?
C01T C02E C02H C01V -1.0(13) . . . . ?
C01W C029 C02D C024 -10.4(14) . . . . ?
C020 C00S C00U S0E -175.5(5) . . . . ?
C020 C00S C00U C01G 1.8(10) . . . . ?
C020 C02B C02C C01G 2.6(13) . . . . ?
C024 C00K C01I C01W -6.5(11) . . . . ?
C025 C012 C01K C01Q -3.6(12) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 -0.003 1001 -13 ' '
2 0.000 0.500 -0.009 1001 -13 ' '
3 0.500 0.283 0.250 39 -3 ' '
4 0.000 0.783 0.250 39 -3 ' '
5 0.000 0.217 0.750 38 -3 ' '
6 0.500 0.717 0.750 38 -3 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ni10
_database_code_depnum_ccdc_archive 'CCDC 2292924'
loop_
_audit_author_name
_audit_author_address
jiqiangfan
;Anhui University
China
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C140 H140 Ni10 S20, 0.25(C8 O4)'
_chemical_formula_sum            'C142 H140 Ni10 O S20'
_chemical_formula_weight         3090.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   23.4478(13)
_cell_length_b                   30.2351(16)
_cell_length_c                   48.070(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34079(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5669
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      69.925
_cell_measurement_theta_min      3.647
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    3.760
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            60663
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.925
_diffrn_reflns_theta_min         3.647
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5669
_reflns_number_total             7980
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     1044
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C3
 1.42 with sigma of 0.02
 C3-C2
 1.51 with sigma of 0.02
 O2-C2
 2.37 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2 \\sim C3 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3.8A
4. Rigid body (RIGU) restrains
 O2, C3, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O2(0.25) C3(0.25) C2(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012)
6.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C014(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,
 H01H,H01I), C018(H01J,H01K,H01L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.375000 0.54642(2) 0.375000 0.03795(18) Uani 1 2 d S TU P . .
Ni02 Ni 0.55293(2) 0.42816(2) 0.37510(2) 0.04157(16) Uani 1 1 d . U . . .
Ni03 Ni 0.50202(2) 0.51575(2) 0.37560(2) 0.04120(16) Uani 1 1 d . U . . .
S04 S 0.44408(3) 0.54535(3) 0.40676(2) 0.04265(19) Uani 1 1 d . U . . .
S005 S 0.53709(4) 0.37517(3) 0.40525(2) 0.0455(2) Uani 1 1 d . U . . .
S006 S 0.55271(4) 0.48080(3) 0.34335(2) 0.0457(2) Uani 1 1 d . U . . .
S007 S 0.44717(4) 0.55146(3) 0.34616(2) 0.0438(2) Uani 1 1 d . U . . .
S008 S 0.56474(4) 0.48430(3) 0.40334(2) 0.0455(2) Uani 1 1 d . U . . .
C009 C 0.48905(17) 0.45486(11) 0.44429(6) 0.0514(8) Uani 1 1 d . U . . .
H009 H 0.461413 0.452328 0.430502 0.062 Uiso 1 1 calc R U . . .
C00A C 0.46623(15) 0.60169(11) 0.40842(7) 0.0479(7) Uani 1 1 d . U . . .
C00B C 0.62054(16) 0.50647(11) 0.34265(8) 0.0532(8) Uani 1 1 d . U . . .
C00C C 0.54234(16) 0.47122(11) 0.43757(7) 0.0497(7) Uani 1 1 d . U . . .
C00D C 0.47615(19) 0.44210(12) 0.47142(7) 0.0600(9) Uani 1 1 d . U . . .
H00D H 0.439895 0.431492 0.475538 0.072 Uiso 1 1 calc R U . . .
C00E C 0.43992(16) 0.51818(13) 0.31563(6) 0.0525(8) Uani 1 1 d . U . . .
C00F C 0.42206(19) 0.47534(14) 0.31661(8) 0.0672(9) Uani 1 1 d . U . . .
H00F H 0.409041 0.463679 0.333349 0.081 Uiso 1 1 calc R U . . .
C00G C 0.59360(19) 0.37233(12) 0.42954(8) 0.0609(9) Uani 1 1 d . U . . .
C00H C 0.5167(2) 0.44501(13) 0.49239(7) 0.0655(10) Uani 1 1 d . U . . .
C00I C 0.5692(2) 0.46186(14) 0.48566(8) 0.0710(10) Uani 1 1 d . U . . .
H00I H 0.596444 0.464874 0.499588 0.085 Uiso 1 1 calc R U . . .
C00J C 0.52259(18) 0.61340(14) 0.40837(9) 0.0668(10) Uani 1 1 d . U . . .
H00J H 0.550337 0.591633 0.406457 0.080 Uiso 1 1 calc R U . . .
C00K C 0.62634(19) 0.55151(14) 0.34320(11) 0.0778(11) Uani 1 1 d . U . . .
H00K H 0.594313 0.569214 0.345695 0.093 Uiso 1 1 calc R U . . .
C00L C 0.58313(19) 0.47465(12) 0.45858(7) 0.0620(9) Uani 1 1 d . U . . .
H00L H 0.619380 0.485387 0.454588 0.074 Uiso 1 1 calc R U . . .
C00M C 0.53872(19) 0.65672(15) 0.41109(9) 0.0757(11) Uani 1 1 d . U . . .
H00M H 0.577425 0.663441 0.411254 0.091 Uiso 1 1 calc R U . . .
C00N C 0.4409(2) 0.46510(17) 0.26834(9) 0.0821(12) Uani 1 1 d . U . . .
C00O C 0.4579(2) 0.53539(16) 0.29077(8) 0.0744(10) Uani 1 1 d . U . . .
H00O H 0.469524 0.564734 0.289492 0.089 Uiso 1 1 calc R U . . .
C00P C 0.4272(2) 0.63413(14) 0.41222(11) 0.0802(11) Uani 1 1 d . U . . .
H00P H 0.388632 0.627103 0.413253 0.096 Uiso 1 1 calc R U . . .
C00Q C 0.5830(2) 0.35293(15) 0.45525(8) 0.0772(10) Uani 1 1 d . U . . .
H00Q H 0.546545 0.342487 0.459225 0.093 Uiso 1 1 calc R U . . .
C00R C 0.4230(2) 0.44894(17) 0.29319(9) 0.0803(11) Uani 1 1 d . U . . .
H00R H 0.411074 0.419664 0.294444 0.096 Uiso 1 1 calc R U . . .
C00S C 0.7268(2) 0.54716(15) 0.33527(11) 0.0852(12) Uani 1 1 d . U . . .
C00T C 0.6682(2) 0.48197(15) 0.33826(11) 0.0822(11) Uani 1 1 d . U . . .
H00T H 0.665775 0.451280 0.337642 0.099 Uiso 1 1 calc R U . . .
C00U C 0.6789(2) 0.57079(15) 0.34012(11) 0.0906(13) Uani 1 1 d . U . . .
H00U H 0.681668 0.601403 0.341423 0.109 Uiso 1 1 calc R U . . .
C00V C 0.6471(2) 0.38856(14) 0.42369(10) 0.0740(10) Uani 1 1 d . U . . .
H00V H 0.654516 0.401965 0.406660 0.089 Uiso 1 1 calc R U . . .
C00W C 0.4585(2) 0.50775(19) 0.26716(8) 0.0862(12) Uani 1 1 d . U . . .
H00W H 0.471291 0.519099 0.250295 0.103 Uiso 1 1 calc R U . . .
C00X C 0.5006(2) 0.69026(16) 0.41357(10) 0.0781(11) Uani 1 1 d . U . . .
C00Y C 0.5041(3) 0.42966(15) 0.52162(8) 0.0912(16) Uani 1 1 d . U . . .
H00A H 0.511404 0.453344 0.534436 0.137 Uiso 1 1 calc R U . . .
H00B H 0.528130 0.404930 0.526087 0.137 Uiso 1 1 calc R U . . .
H00C H 0.464864 0.420927 0.522925 0.137 Uiso 1 1 calc R U . . .
C00Z C 0.7211(2) 0.50283(17) 0.33465(12) 0.0991(14) Uani 1 1 d . U . . .
H00Z H 0.753282 0.485492 0.331734 0.119 Uiso 1 1 calc R U . . .
C010 C 0.4446(2) 0.67794(15) 0.41458(13) 0.0928(13) Uani 1 1 d . U . . .
H010 H 0.417048 0.699724 0.416937 0.111 Uiso 1 1 calc R U . . .
C011 C 0.6907(3) 0.38459(16) 0.44390(12) 0.0972(14) Uani 1 1 d . U . . .
H011 H 0.727045 0.395225 0.440063 0.117 Uiso 1 1 calc R U . . .
C012 C 0.6258(3) 0.34884(19) 0.47521(12) 0.1015(14) Uani 1 1 d . U . . .
H012 H 0.618807 0.335470 0.492292 0.122 Uiso 1 1 calc R U . . .
C013 C 0.6798(3) 0.36555(18) 0.46862(13) 0.1006(15) Uani 1 1 d . U . . .
C014 C 0.4423(3) 0.4361(2) 0.24245(10) 0.123(2) Uani 1 1 d . U . . .
H01A H 0.454715 0.406916 0.247402 0.184 Uiso 1 1 calc R U . . .
H01B H 0.468242 0.448564 0.229132 0.184 Uiso 1 1 calc R U . . .
H01C H 0.404788 0.434639 0.234501 0.184 Uiso 1 1 calc R U . . .
C015 C 0.5185(3) 0.73803(16) 0.41595(13) 0.1120(19) Uani 1 1 d . U . . .
H01D H 0.516243 0.747175 0.435042 0.168 Uiso 1 1 calc R U . . .
H01E H 0.493598 0.756081 0.404873 0.168 Uiso 1 1 calc R U . . .
H01F H 0.556962 0.741225 0.409448 0.168 Uiso 1 1 calc R U . . .
C016 C 0.7841(3) 0.5691(2) 0.33164(15) 0.124(2) Uani 1 1 d . U . . .
H01G H 0.807699 0.551254 0.319787 0.187 Uiso 1 1 calc R U . . .
H01H H 0.802163 0.572352 0.349455 0.187 Uiso 1 1 calc R U . . .
H01I H 0.779034 0.597751 0.323357 0.187 Uiso 1 1 calc R U . . .
C018 C 0.7294(4) 0.3605(3) 0.49032(16) 0.172(3) Uani 1 1 d . U . . .
H01J H 0.755636 0.338291 0.484043 0.259 Uiso 1 1 calc R U . . .
H01K H 0.713876 0.351998 0.508007 0.259 Uiso 1 1 calc R U . . .
H01L H 0.749040 0.388232 0.492197 0.259 Uiso 1 1 calc R U . . .
O2 O 0.3766(8) 0.3914(5) 0.3845(3) 0.101(4) Uani 0.25 1 d D U P . .
C3 C 0.3494(11) 0.4103(7) 0.3630(4) 0.105(3) Uani 0.25 1 d D U P . .
C2 C 0.375000 0.375000 0.3406(3) 0.101(3) Uani 0.5 2 d DS TU 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
Ni01 S04 2.2260(8) 3 ?
Ni01 S04 2.2260(8) . ?
Ni01 S007 2.1928(8) 3 ?
Ni01 S007 2.1929(8) . ?
Ni02 Ni03 2.9048(7) . ?
Ni02 S005 2.1923(10) . ?
Ni02 S005 2.2061(9) 4 ?
Ni02 S006 2.2051(10) . ?
Ni02 S008 2.1909(9) . ?
Ni03 S04 2.2115(9) . ?
Ni03 S006 2.2207(9) . ?
Ni03 S007 2.1960(9) . ?
Ni03 S008 2.2012(9) . ?
S04 C00A 1.783(4) . ?
S005 C00G 1.768(4) . ?
S006 C00B 1.770(4) . ?
S007 C00E 1.787(3) . ?
S008 C00C 1.772(4) . ?
C009 H009 0.9300 . ?
C009 C00C 1.382(5) . ?
C009 C00D 1.393(5) . ?
C00A C00J 1.368(5) . ?
C00A C00P 1.354(6) . ?
C00B C00K 1.369(5) . ?
C00B C00T 1.357(6) . ?
C00C C00L 1.395(5) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.389(5) . ?
C00E C00F 1.362(5) . ?
C00E C00O 1.370(5) . ?
C00F H00F 0.9300 . ?
C00F C00R 1.380(5) . ?
C00G C00Q 1.391(6) . ?
C00G C00V 1.376(7) . ?
C00H C00I 1.370(6) . ?
C00H C00Y 1.509(5) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.396(5) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.370(6) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.371(6) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00X 1.357(6) . ?
C00N C00R 1.357(6) . ?
C00N C00W 1.355(7) . ?
C00N C014 1.522(6) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.410(6) . ?
C00P H00P 0.9300 . ?
C00P C010 1.391(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C012 1.395(6) . ?
C00R H00R 0.9300 . ?
C00S C00U 1.352(7) . ?
C00S C00Z 1.347(6) . ?
C00S C016 1.510(6) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.402(6) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C011 1.415(6) . ?
C00W H00W 0.9300 . ?
C00X C010 1.364(6) . ?
C00X C015 1.508(6) . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C013 1.345(8) . ?
C012 H012 0.9300 . ?
C012 C013 1.399(9) . ?
C013 C018 1.570(8) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C018 H01J 0.9600 . ?
C018 H01K 0.9600 . ?
C018 H01L 0.9600 . ?
O2 O2 1.00(3) 2 ?
O2 O2 1.35(2) 4 ?
O2 O2 0.92(2) 3 ?
O2 C3 1.341(16) . ?
O2 C3 0.81(2) 3 ?
O2 C3 1.69(2) 4 ?
O2 C2 1.294(18) 3 ?
C3 C3 1.66(5) 3 ?
C3 C2 1.629(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
S04 Ni01 S04 178.33(5) 3 . ?
S007 Ni01 S04 82.71(3) 3 3 ?
S007 Ni01 S04 82.71(3) . . ?
S007 Ni01 S04 97.41(3) . 3 ?
S007 Ni01 S04 97.41(3) 3 . ?
S007 Ni01 S007 172.03(6) 3 . ?
S005 Ni02 Ni03 126.25(3) . . ?
S005 Ni02 Ni03 127.05(3) 4 . ?
S005 Ni02 S005 82.79(4) . 4 ?
S005 Ni02 S006 169.98(4) . . ?
S006 Ni02 Ni03 49.21(2) . . ?
S006 Ni02 S005 93.98(3) . 4 ?
S008 Ni02 Ni03 48.75(2) . . ?
S008 Ni02 S005 175.78(4) . 4 ?
S008 Ni02 S005 100.26(4) . . ?
S008 Ni02 S006 82.53(3) . . ?
S04 Ni03 Ni02 128.82(3) . . ?
S04 Ni03 S006 173.79(4) . . ?
S006 Ni03 Ni02 48.75(3) . . ?
S007 Ni03 Ni02 133.13(3) . . ?
S007 Ni03 S04 82.97(3) . . ?
S007 Ni03 S006 95.61(3) . . ?
S007 Ni03 S008 173.77(4) . . ?
S008 Ni03 Ni02 48.44(2) . . ?
S008 Ni03 S04 100.07(3) . . ?
S008 Ni03 S006 81.94(4) . . ?
Ni03 S04 Ni01 89.34(3) . . ?
C00A S04 Ni01 103.23(11) . . ?
C00A S04 Ni03 103.77(12) . . ?
Ni02 S005 Ni02 93.93(4) . 4 ?
C00G S005 Ni02 105.97(13) . 4 ?
C00G S005 Ni02 110.19(15) . . ?
Ni02 S006 Ni03 82.04(3) . . ?
C00B S006 Ni02 109.12(13) . . ?
C00B S006 Ni03 106.59(12) . . ?
Ni01 S007 Ni03 90.60(3) . . ?
C00E S007 Ni01 113.99(13) . . ?
C00E S007 Ni03 107.93(11) . . ?
Ni02 S008 Ni03 82.81(3) . . ?
C00C S008 Ni02 111.41(11) . . ?
C00C S008 Ni03 117.45(12) . . ?
C00C C009 H009 119.5 . . ?
C00C C009 C00D 120.9(3) . . ?
C00D C009 H009 119.5 . . ?
C00J C00A S04 121.9(3) . . ?
C00P C00A S04 120.1(3) . . ?
C00P C00A C00J 117.8(4) . . ?
C00K C00B S006 121.7(3) . . ?
C00T C00B S006 120.2(3) . . ?
C00T C00B C00K 117.7(4) . . ?
C009 C00C S008 124.4(3) . . ?
C009 C00C C00L 118.5(3) . . ?
C00L C00C S008 116.9(3) . . ?
C009 C00D H00D 119.6 . . ?
C00H C00D C009 120.9(4) . . ?
C00H C00D H00D 119.6 . . ?
C00F C00E S007 122.4(3) . . ?
C00F C00E C00O 119.1(4) . . ?
C00O C00E S007 118.2(3) . . ?
C00E C00F H00F 119.4 . . ?
C00E C00F C00R 121.1(4) . . ?
C00R C00F H00F 119.4 . . ?
C00Q C00G S005 118.2(4) . . ?
C00V C00G S005 122.1(3) . . ?
C00V C00G C00Q 119.7(4) . . ?
C00D C00H C00Y 121.5(5) . . ?
C00I C00H C00D 117.8(4) . . ?
C00I C00H C00Y 120.7(4) . . ?
C00H C00I H00I 118.9 . . ?
C00H C00I C00L 122.2(4) . . ?
C00L C00I H00I 118.9 . . ?
C00A C00J H00J 119.5 . . ?
C00A C00J C00M 120.9(4) . . ?
C00M C00J H00J 119.5 . . ?
C00B C00K H00K 119.7 . . ?
C00B C00K C00U 120.7(4) . . ?
C00U C00K H00K 119.7 . . ?
C00C C00L C00I 119.6(4) . . ?
C00C C00L H00L 120.2 . . ?
C00I C00L H00L 120.2 . . ?
C00J C00M H00M 118.6 . . ?
C00X C00M C00J 122.7(4) . . ?
C00X C00M H00M 118.6 . . ?
C00R C00N C014 121.2(5) . . ?
C00W C00N C00R 118.3(4) . . ?
C00W C00N C014 120.5(5) . . ?
C00E C00O H00O 120.7 . . ?
C00E C00O C00W 118.7(4) . . ?
C00W C00O H00O 120.7 . . ?
C00A C00P H00P 119.9 . . ?
C00A C00P C010 120.1(4) . . ?
C010 C00P H00P 119.9 . . ?
C00G C00Q H00Q 119.4 . . ?
C00G C00Q C012 121.3(5) . . ?
C012 C00Q H00Q 119.4 . . ?
C00F C00R H00R 119.5 . . ?
C00N C00R C00F 121.0(5) . . ?
C00N C00R H00R 119.5 . . ?
C00U C00S C016 121.9(4) . . ?
C00Z C00S C00U 116.5(4) . . ?
C00Z C00S C016 121.6(5) . . ?
C00B C00T H00T 119.9 . . ?
C00B C00T C00Z 120.1(4) . . ?
C00Z C00T H00T 119.9 . . ?
C00K C00U H00U 118.6 . . ?
C00S C00U C00K 122.7(4) . . ?
C00S C00U H00U 118.6 . . ?
C00G C00V H00V 120.4 . . ?
C00G C00V C011 119.2(5) . . ?
C011 C00V H00V 120.4 . . ?
C00N C00W C00O 121.9(4) . . ?
C00N C00W H00W 119.1 . . ?
C00O C00W H00W 119.1 . . ?
C00M C00X C010 115.7(4) . . ?
C00M C00X C015 122.6(5) . . ?
C010 C00X C015 121.7(5) . . ?
C00H C00Y H00A 109.5 . . ?
C00H C00Y H00B 109.5 . . ?
C00H C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00S C00Z C00T 122.2(5) . . ?
C00S C00Z H00Z 118.9 . . ?
C00T C00Z H00Z 118.9 . . ?
C00P C010 H010 118.7 . . ?
C00X C010 C00P 122.7(5) . . ?
C00X C010 H010 118.7 . . ?
C00V C011 H011 119.8 . . ?
C013 C011 C00V 120.4(6) . . ?
C013 C011 H011 119.8 . . ?
C00Q C012 H012 121.2 . . ?
C00Q C012 C013 117.7(6) . . ?
C013 C012 H012 121.2 . . ?
C011 C013 C012 121.7(5) . . ?
C011 C013 C018 119.2(7) . . ?
C012 C013 C018 119.0(6) . . ?
C00N C014 H01A 109.5 . . ?
C00N C014 H01B 109.5 . . ?
C00N C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00X C015 H01D 109.5 . . ?
C00X C015 H01E 109.5 . . ?
C00X C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C00S C016 H01G 109.5 . . ?
C00S C016 H01H 109.5 . . ?
C00S C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C013 C018 H01J 109.5 . . ?
C013 C018 H01K 109.5 . . ?
C013 C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
O2 O2 O2 47.5(12) 3 4 ?
O2 O2 O2 89.6(4) 3 2 ?
O2 O2 O2 42.8(13) 2 4 ?
O2 O2 C3 36.2(14) 3 . ?
O2 O2 C3 18(2) 2 4 ?
O2 O2 C3 50.8(9) 4 4 ?
O2 O2 C3 92.2(13) 3 4 ?
O2 O2 C3 112.8(15) 2 . ?
O2 O2 C2 67.4(6) 2 3 ?
O2 O2 C2 156.6(9) 3 3 ?
C3 O2 O2 77.9(12) . 4 ?
C3 O2 O2 102(3) 3 3 ?
C3 O2 O2 128(2) 3 4 ?
C3 O2 O2 139(4) 3 2 ?
C3 O2 C3 98(3) 3 . ?
C3 O2 C3 154(3) 3 4 ?
C3 O2 C3 105.5(18) . 4 ?
C3 O2 C2 99(2) 3 3 ?
C2 O2 O2 110.1(16) 3 4 ?
C2 O2 C3 64.5(10) 3 4 ?
C2 O2 C3 149.3(17) 3 . ?
O2 C3 O2 51.3(12) . 4 ?
O2 C3 O2 23(3) 3 4 ?
O2 C3 O2 42.0(19) 3 . ?
O2 C3 C3 28.8(10) . 3 ?
O2 C3 C3 53(2) 3 3 ?
O2 C3 C2 51.7(17) 3 . ?
O2 C3 C2 93.2(14) . . ?
C3 C3 O2 71.3(10) 3 4 ?
C2 C3 O2 45.8(8) . 4 ?
C2 C3 C3 101.1(17) . 3 ?
O2 C2 O2 45.2(13) 3 4 ?
O2 C2 C3 69.6(11) 3 2 ?
O2 C2 C3 29.4(10) 4 2 ?
O2 C2 C3 29.4(10) 3 . ?
O2 C2 C3 69.6(11) 4 . ?
C3 C2 C3 97.3(16) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 S04 C00A C00J -134.3(3) . . . . ?
Ni01 S04 C00A C00P 51.5(4) . . . . ?
Ni01 S007 C00E C00F -45.2(4) . . . . ?
Ni01 S007 C00E C00O 140.7(3) . . . . ?
Ni02 S005 C00G C00Q -102.2(3) 4 . . . ?
Ni02 S005 C00G C00Q 157.3(3) . . . . ?
Ni02 S005 C00G C00V 77.7(3) 4 . . . ?
Ni02 S005 C00G C00V -22.8(4) . . . . ?
Ni02 S006 C00B C00K -131.5(4) . . . . ?
Ni02 S006 C00B C00T 56.3(4) . . . . ?
Ni02 S008 C00C C009 -53.9(3) . . . . ?
Ni02 S008 C00C C00L 121.0(2) . . . . ?
Ni03 S04 C00A C00J -41.7(3) . . . . ?
Ni03 S04 C00A C00P 144.1(3) . . . . ?
Ni03 S006 C00B C00K -44.3(4) . . . . ?
Ni03 S006 C00B C00T 143.4(4) . . . . ?
Ni03 S007 C00E C00F 53.8(4) . . . . ?
Ni03 S007 C00E C00O -120.3(3) . . . . ?
Ni03 S008 C00C C009 39.1(3) . . . . ?
Ni03 S008 C00C C00L -146.0(2) . . . . ?
S04 C00A C00J C00M -176.6(3) . . . . ?
S04 C00A C00P C010 177.6(4) . . . . ?
S005 C00G C00Q C012 178.8(4) . . . . ?
S005 C00G C00V C011 -179.0(3) . . . . ?
S006 C00B C00K C00U -174.1(4) . . . . ?
S006 C00B C00T C00Z 172.9(4) . . . . ?
S007 C00E C00F C00R -172.6(3) . . . . ?
S007 C00E C00O C00W 172.8(4) . . . . ?
S008 C00C C00L C00I -175.6(3) . . . . ?
C009 C00C C00L C00I -0.4(5) . . . . ?
C009 C00D C00H C00I 1.6(6) . . . . ?
C009 C00D C00H C00Y -177.6(4) . . . . ?
C00A C00J C00M C00X -1.0(7) . . . . ?
C00A C00P C010 C00X -0.8(9) . . . . ?
C00B C00K C00U C00S 2.8(9) . . . . ?
C00B C00T C00Z C00S -0.2(9) . . . . ?
C00C C009 C00D C00H -0.7(5) . . . . ?
C00D C009 C00C S008 174.9(3) . . . . ?
C00D C009 C00C C00L 0.1(5) . . . . ?
C00D C00H C00I C00L -2.0(6) . . . . ?
C00E C00F C00R C00N -1.0(7) . . . . ?
C00E C00O C00W C00N 1.1(8) . . . . ?
C00F C00E C00O C00W -1.4(6) . . . . ?
C00G C00Q C012 C013 0.9(7) . . . . ?
C00G C00V C011 C013 -0.6(7) . . . . ?
C00H C00I C00L C00C 1.4(6) . . . . ?
C00J C00A C00P C010 3.1(7) . . . . ?
C00J C00M C00X C010 3.1(8) . . . . ?
C00J C00M C00X C015 -178.7(5) . . . . ?
C00K C00B C00T C00Z 0.4(8) . . . . ?
C00M C00X C010 C00P -2.3(9) . . . . ?
C00O C00E C00F C00R 1.4(7) . . . . ?
C00P C00A C00J C00M -2.2(6) . . . . ?
C00Q C00G C00V C011 0.9(6) . . . . ?
C00Q C012 C013 C011 -0.6(8) . . . . ?
C00Q C012 C013 C018 -178.6(5) . . . . ?
C00R C00N C00W C00O -0.7(8) . . . . ?
C00T C00B C00K C00U -1.6(8) . . . . ?
C00U C00S C00Z C00T 1.3(10) . . . . ?
C00V C00G C00Q C012 -1.1(6) . . . . ?
C00V C011 C013 C012 0.4(8) . . . . ?
C00V C011 C013 C018 178.4(5) . . . . ?
C00W C00N C00R C00F 0.6(8) . . . . ?
C00Y C00H C00I C00L 177.2(4) . . . . ?
C00Z C00S C00U C00K -2.6(9) . . . . ?
C014 C00N C00R C00F 179.7(5) . . . . ?
C014 C00N C00W C00O -179.8(5) . . . . ?
C015 C00X C010 C00P 179.5(6) . . . . ?
C016 C00S C00U C00K 179.3(6) . . . . ?
C016 C00S C00Z C00T 179.4(6) . . . . ?
O2 O2 C3 O2 -29(3) 4 . . 3 ?
O2 O2 C3 O2 29(3) 3 . . 4 ?
O2 O2 C3 O2 -25(3) 2 . . 4 ?
O2 O2 C3 O2 -54(2) 2 . . 3 ?
O2 O2 C3 C3 -153(4) 2 . . 3 ?
O2 O2 C3 C3 -127(3) 4 . . 3 ?
O2 O2 C3 C3 -99(6) 3 . . 3 ?
O2 O2 C3 C2 -45(2) 2 . . . ?
O2 O2 C3 C2 -20.0(11) 4 . . . ?
O2 O2 C3 C2 9(3) 3 . . . ?
O2 C3 C2 O2 29(3) 3 . . 4 ?
O2 C3 C2 O2 -29(3) 4 . . 3 ?
O2 C3 C2 O2 -7(2) . . . 3 ?
O2 C3 C2 O2 21.9(13) . . . 4 ?
O2 C3 C2 C3 11.9(7) . . . 2 ?
O2 C3 C2 C3 19(2) 3 . . 2 ?
O2 C3 C2 C3 -9.9(12) 4 . . 2 ?
C3 O2 C3 O2 127(3) 3 . . 4 ?
C3 O2 C3 O2 99(6) 3 . . 3 ?
C3 O2 C3 O2 -43.1(12) 4 . . 4 ?
C3 O2 C3 O2 -72(3) 4 . . 3 ?
C3 O2 C3 C3 -171(3) 4 . . 3 ?
C3 O2 C3 C2 -63.2(19) 4 . . . ?
C3 O2 C3 C2 107(3) 3 . . . ?
C3 C3 C2 O2 21(2) 3 . . 3 ?
C3 C3 C2 O2 49.8(14) 3 . . 4 ?
C3 C3 C2 C3 39.8(7) 3 . . 2 ?
C2 O2 C3 O2 -109(3) 3 . . 4 ?
C2 O2 C3 O2 -138(3) 3 . . 3 ?
C2 O2 C3 C3 123(5) 3 . . 3 ?
C2 O2 C3 C2 -129(2) 3 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_yy_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2292923'
loop_
_audit_author_name
_audit_author_address
jiqiangfan
;Anhui University
China
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H100 Pd10 S20, C Cl2'
_chemical_formula_sum            'C121 H100 Cl2 Pd10 S20'
_chemical_formula_weight         3330.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.8258(18)
_cell_length_b                   16.279(2)
_cell_length_c                   16.292(2)
_cell_angle_alpha                64.679(4)
_cell_angle_beta                 77.271(4)
_cell_angle_gamma                69.706(5)
_cell_volume                     3545.6(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1640
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33637
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.602
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12714
_reflns_number_total             16254
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.508
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         16254
_refine_ls_number_restraints     1430
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+7.7897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C1 = C5-C6 = C6-C7
 1.37 with sigma of 0.02
 C2-C7
 1.38 with sigma of 0.02
 C1-C4 = C4-C5
 1.36 with sigma of 0.02
 C2-C6
 2.38 with sigma of 0.04
 C1-C5
 2.36 with sigma of 0.04
 C2-C4 = C4-C6 = C5-C7
 2.37 with sigma of 0.04
 C2-C1 \\sim C1-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C2
 with sigma of 0.02
 C2-C6 \\sim C2-C4 \\sim C6-C4 \\sim C5-C1 \\sim C5-C7 \\sim C7-C1
 with sigma of 0.04
3. Restrained planarity
 C2, C1, C4, C5, C6, C7
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C00L \\sim C00N \\sim C00O \\sim C00P \\sim C00R \\sim C00S \\sim C00T \\sim
C00U \\sim C00V \\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim
C014 \\sim C015 \\sim C016 \\sim C017 \\sim C019 \\sim C01A \\sim C01B \\sim
C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim
C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim C01O \\sim C01P \\sim
C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim C01V \\sim C01W \\sim
C01X \\sim C01Z \\sim C020 \\sim C021 \\sim C029 \\sim C024 \\sim C02B \\sim
C025 \\sim C013 \\sim C022 \\sim C023 \\sim C3 \\sim C7 \\sim C6 \\sim C5 \\sim
C4 \\sim C1 \\sim C2 \\sim C6A \\sim C7A \\sim C2A \\sim C1A \\sim C4A \\sim
C5A \\sim C9: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
Uanis(C6) = Uanis(C7) = Uanis(C5A) = Uanis(C7A)
Uanis(C013) = Uanis(C025) = Uanis(C02B)
Uanis(C00Z) = Uanis(C9)
5. Rigid body (RIGU) restrains
 C2, C1, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C7(0.5) C6(0.5) H6(0.5) C5(0.5) H5(0.5) C4(0.5) H4(0.5) C1(0.5)
 H1(0.5) C2(0.5) H2(0.5) C6A(0.5) H6A(0.5) C7A(0.5) C2A(0.5) H2A(0.5) C1A(0.5)
 H1A(0.5) C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C9(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00V(H00V), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C014(H014), C015(H015), C016(H016), C017(H017), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Z(H01Z), C020(H020), C021(H021), C029(H029), C024(H024), C02B(H02B),
 C025(H025), C022(H022), C023(H023), C6(H6), C5(H5), C4(H4), C1(H1), C2(H2),
 C6A(H6A), C2A(H2A), C1A(H1A), C4A(H4A), C5A(H5A)
7.b Fitted hexagon refined as free rotating group:
 C021(C029,C024,C02B,C025,C013), C7(C6,C5,C4,C1,C2), C6A(C7A,C2A,C1A,C4A,C5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.54424(2) 0.20678(2) 0.53509(2) 0.02863(8) Uani 1 1 d . . . . .
Pd02 Pd 0.35568(2) 0.22786(2) 0.68349(2) 0.02888(8) Uani 1 1 d . . . . .
Pd03 Pd 0.21219(2) 0.53631(3) 0.73437(2) 0.02998(8) Uani 1 1 d . . . . .
Pd04 Pd 0.20781(2) 0.33254(2) 0.78622(2) 0.02835(8) Uani 1 1 d . . . . .
Pd05 Pd 0.30994(2) 0.71596(3) 0.60211(2) 0.03076(9) Uani 1 1 d . . . . .
S006 S 0.38939(8) 0.27415(8) 0.52744(7) 0.0309(2) Uani 1 1 d . . . . .
S007 S 0.10045(8) 0.47838(9) 0.72290(7) 0.0319(2) Uani 1 1 d . . . . .
S008 S 0.50958(8) 0.20468(8) 0.68148(7) 0.0309(2) Uani 1 1 d . . . . .
S009 S 0.23168(8) 0.40520(8) 0.87246(7) 0.0315(2) Uani 1 1 d . . . . .
S00A S 0.33777(8) 0.58023(8) 0.73204(7) 0.0329(2) Uani 1 1 d . . . . .
S00B S 0.32543(8) 0.19377(8) 0.84044(7) 0.0314(2) Uani 1 1 d . . . . .
S00C S 0.70167(8) 0.14906(8) 0.53423(8) 0.0344(3) Uani 1 1 d . . . . .
S00D S 0.58327(8) 0.22173(9) 0.38434(7) 0.0342(3) Uani 1 1 d . . . . .
S00E S 0.20419(8) 0.65337(9) 0.58702(8) 0.0366(3) Uani 1 1 d . . . . .
S00F S 0.19827(8) 0.26231(9) 0.69210(8) 0.0364(3) Uani 1 1 d . . . . .
C00L C 0.4557(4) 0.3959(4) 0.3182(4) 0.0486(12) Uani 1 1 d . U . . .
H00L H 0.475724 0.414174 0.355552 0.058 Uiso 1 1 calc R U . . .
C00N C 0.4147(3) 0.3526(4) 0.8201(3) 0.0395(10) Uani 1 1 d . U . . .
H00N H 0.398104 0.366627 0.763240 0.047 Uiso 1 1 calc R U . . .
C00O C 0.5499(3) 0.0872(4) 0.7616(3) 0.0379(10) Uani 1 1 d . U . . .
C00P C 0.3204(3) 0.6151(4) 0.8252(3) 0.0364(10) Uani 1 1 d . U . . .
C00R C 0.3525(3) 0.2045(4) 0.4910(3) 0.0397(10) Uani 1 1 d . U . . .
C00S C 0.4957(4) 0.3075(4) 0.3157(3) 0.0426(11) Uani 1 1 d . U . . .
C00T C 0.7354(3) 0.1584(4) 0.6257(3) 0.0424(11) Uani 1 1 d . U . . .
C00U C 0.3488(3) 0.3637(3) 0.8884(3) 0.0352(9) Uani 1 1 d . U . . .
C00V C 0.7143(4) 0.2431(4) 0.6358(3) 0.0478(12) Uani 1 1 d . U . . .
H00V H 0.682669 0.298787 0.592444 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.1570(4) 0.3487(4) 0.5870(3) 0.0484(12) Uani 1 1 d . U . . .
C00Z C 0.2866(4) 0.2518(5) 0.4301(4) 0.0543(11) Uani 1 1 d . U . . .
H00Z H 0.262395 0.317296 0.410851 0.065 Uiso 1 1 calc R U . . .
C010 C 0.5694(4) 0.0090(4) 0.7407(4) 0.0469(12) Uani 1 1 d . U . . .
H010 H 0.563522 0.016419 0.682148 0.056 Uiso 1 1 calc R U . . .
C011 C 0.2473(4) 0.6870(4) 0.8363(4) 0.0478(12) Uani 1 1 d . U . . .
H011 H 0.204641 0.719566 0.793553 0.057 Uiso 1 1 calc R U . . .
C012 C 0.3853(4) 0.5684(4) 0.8877(3) 0.0460(11) Uani 1 1 d . U . . .
H012 H 0.435848 0.520675 0.880249 0.055 Uiso 1 1 calc R U . . .
C014 C 0.2010(4) 0.0915(4) 0.9311(4) 0.0514(13) Uani 1 1 d . U . . .
H014 H 0.162984 0.145956 0.939672 0.062 Uiso 1 1 calc R U . . .
C015 C 0.5616(4) 0.0761(4) 0.8483(3) 0.0469(12) Uani 1 1 d . U . . .
H015 H 0.550448 0.129073 0.861913 0.056 Uiso 1 1 calc R U . . .
C016 C 0.3748(4) 0.3426(4) 0.9734(3) 0.0430(11) Uani 1 1 d . U . . .
H016 H 0.331297 0.350661 1.020242 0.052 Uiso 1 1 calc R U . . .
C017 C 0.5056(4) 0.3209(4) 0.8349(4) 0.0481(12) Uani 1 1 d . U . . .
H017 H 0.549725 0.313912 0.788145 0.058 Uiso 1 1 calc R U . . .
C019 C 0.1847(4) 0.4287(5) 0.5401(4) 0.0554(14) Uani 1 1 d . U . . .
H019 H 0.224870 0.441619 0.563664 0.066 Uiso 1 1 calc R U . . .
C01A C 0.3395(4) 0.0107(4) 0.8707(4) 0.0503(12) Uani 1 1 d . U . . .
H01A H 0.395614 0.010295 0.837841 0.060 Uiso 1 1 calc R U . . .
C01B C 0.5299(4) 0.2996(4) 0.9199(4) 0.0537(13) Uani 1 1 d . U . . .
H01B H 0.590713 0.278328 0.930356 0.064 Uiso 1 1 calc R U . . .
C01C C 0.0961(4) 0.3288(5) 0.5523(4) 0.0603(14) Uani 1 1 d . U . . .
H01C H 0.078269 0.273889 0.585292 0.072 Uiso 1 1 calc R U . . .
C01D C 0.4664(4) 0.2802(5) 0.2593(3) 0.0532(13) Uani 1 1 d . U . . .
H01D H 0.494352 0.220600 0.256954 0.064 Uiso 1 1 calc R U . . .
C01E C 0.5896(4) -0.0135(5) 0.9140(4) 0.0569(14) Uani 1 1 d . U . . .
H01E H 0.596514 -0.020884 0.972154 0.068 Uiso 1 1 calc R U . . .
C01F C 0.3876(4) 0.1078(4) 0.5184(4) 0.0554(13) Uani 1 1 d . U . . .
H01F H 0.431263 0.075137 0.560077 0.067 Uiso 1 1 calc R U . . .
C01G C 0.5980(4) -0.0816(4) 0.8074(4) 0.0557(14) Uani 1 1 d . U . . .
H01G H 0.610716 -0.134912 0.793876 0.067 Uiso 1 1 calc R U . . .
C01H C 0.4661(4) 0.3096(4) 0.9873(4) 0.0521(13) Uani 1 1 d . U . . .
H01H H 0.483349 0.294082 1.044378 0.063 Uiso 1 1 calc R U . . .
C01I C 0.3003(4) 0.6642(5) 0.9730(4) 0.0511(12) Uani 1 1 d . U . . .
H01I H 0.293475 0.680451 1.022746 0.061 Uiso 1 1 calc R U . . .
C01J C 0.7824(4) 0.0763(5) 0.6906(4) 0.0578(14) Uani 1 1 d . U . . .
H01J H 0.797137 0.018871 0.683977 0.069 Uiso 1 1 calc R U . . .
C01K C 0.3734(4) 0.5940(5) 0.9620(4) 0.0525(13) Uani 1 1 d . U . . .
H01K H 0.416172 0.562434 1.004645 0.063 Uiso 1 1 calc R U . . .
C01L C 0.2364(4) 0.7113(5) 0.9106(4) 0.0562(13) Uani 1 1 d . U . . .
H01L H 0.186217 0.759255 0.918253 0.067 Uiso 1 1 calc R U . . .
C01M C 0.3841(4) 0.4589(5) 0.2637(4) 0.0660(17) Uani 1 1 d . U . . .
H01M H 0.356166 0.519120 0.264534 0.079 Uiso 1 1 calc R U . . .
C01N C 0.2921(4) 0.1065(5) 0.4247(4) 0.0577(13) Uani 1 1 d . U . . .
H01N H 0.271320 0.073574 0.402641 0.069 Uiso 1 1 calc R U . . .
C01O C 0.6072(4) -0.0914(5) 0.8944(4) 0.0640(16) Uani 1 1 d . U . . .
H01O H 0.625603 -0.151636 0.939406 0.077 Uiso 1 1 calc R U . . .
C01P C 0.2303(4) -0.0713(5) 0.9577(4) 0.0585(14) Uani 1 1 d . U . . .
H01P H 0.212648 -0.126646 0.983974 0.070 Uiso 1 1 calc R U . . .
C01Q C 0.7403(4) 0.2455(5) 0.7114(4) 0.0588(14) Uani 1 1 d . U . . .
H01Q H 0.726633 0.302603 0.718475 0.071 Uiso 1 1 calc R U . . .
C01R C 0.1742(4) 0.0098(5) 0.9683(4) 0.0593(15) Uani 1 1 d . U . . .
H01R H 0.117939 0.009859 1.000729 0.071 Uiso 1 1 calc R U . . .
C01S C 0.0908(4) 0.4669(6) 0.4230(4) 0.0680(16) Uani 1 1 d . U . . .
H01S H 0.069864 0.506759 0.365979 0.082 Uiso 1 1 calc R U . . .
C01T C 0.3125(5) -0.0707(4) 0.9083(4) 0.0608(15) Uani 1 1 d . U . . .
H01T H 0.350081 -0.125433 0.900060 0.073 Uiso 1 1 calc R U . . .
C01U C 0.0629(5) 0.3898(5) 0.4701(4) 0.0663(15) Uani 1 1 d . U . . .
H01U H 0.021521 0.377644 0.447394 0.080 Uiso 1 1 calc R U . . .
C01V C 0.3581(5) 0.0589(5) 0.4844(5) 0.0636(14) Uani 1 1 d . U . . .
H01V H 0.383154 -0.006331 0.501917 0.076 Uiso 1 1 calc R U . . .
C01W C 0.2571(4) 0.2019(5) 0.3981(4) 0.0564(13) Uani 1 1 d . U . . .
H01W H 0.212451 0.233980 0.357541 0.068 Uiso 1 1 calc R U . . .
C01X C 0.3557(4) 0.4291(5) 0.2084(4) 0.0669(17) Uani 1 1 d . U . . .
H01X H 0.308587 0.470148 0.171982 0.080 Uiso 1 1 calc R U . . .
C01Z C 0.1507(5) 0.4908(5) 0.4557(4) 0.0692(18) Uani 1 1 d . U . . .
H01Z H 0.167178 0.546408 0.421973 0.083 Uiso 1 1 calc R U . . .
C020 C 0.3955(4) 0.3422(5) 0.2070(4) 0.0651(15) Uani 1 1 d . U . . .
H020 H 0.375028 0.323515 0.170281 0.078 Uiso 1 1 calc R U . . .
C021 C 0.0626(3) 0.7877(4) 0.4966(3) 0.091(2) Uani 1 1 d G U . . .
H021 H 0.089134 0.766333 0.449723 0.110 Uiso 1 1 calc R U . . .
C029 C -0.0151(3) 0.8641(4) 0.4838(3) 0.107(2) Uani 1 1 d G U . . .
H029 H -0.040535 0.893839 0.428256 0.128 Uiso 1 1 calc R U . . .
C024 C -0.0547(3) 0.8959(3) 0.5538(4) 0.094(2) Uani 1 1 d G U . . .
H024 H -0.106720 0.947035 0.545240 0.112 Uiso 1 1 calc R U . . .
C02B C -0.0167(3) 0.8514(4) 0.6368(3) 0.0881(12) Uani 1 1 d G U . . .
H02B H -0.043237 0.872726 0.683691 0.106 Uiso 1 1 calc R U . . .
C025 C 0.0610(3) 0.7750(4) 0.6497(3) 0.0881(12) Uani 1 1 d G U . . .
H025 H 0.086431 0.745220 0.705159 0.106 Uiso 1 1 calc R U . . .
C013 C 0.1006(3) 0.7431(4) 0.5796(4) 0.0881(12) Uani 1 1 d G U . . .
C022 C 0.7865(5) 0.1616(6) 0.7753(4) 0.0685(16) Uani 1 1 d . U . . .
H022 H 0.803239 0.162495 0.826170 0.082 Uiso 1 1 calc R U . . .
C023 C 0.8079(5) 0.0787(6) 0.7653(5) 0.0732(17) Uani 1 1 d . U . . .
H023 H 0.839650 0.023048 0.808605 0.088 Uiso 1 1 calc R U . . .
C3 C 0.2837(3) 0.0934(4) 0.8814(3) 0.0358(10) Uani 1 1 d . U . . .
C7 C 0.0091(4) 0.4877(5) 0.8111(4) 0.0460(8) Uani 0.5 1 d DG U P A 1
C6 C -0.0598(5) 0.5726(5) 0.7881(4) 0.0460(8) Uani 0.5 1 d DG U P A 1
H6 H -0.054907 0.622010 0.732384 0.055 Uiso 0.5 1 calc R U P A 1
C5 C -0.1362(4) 0.5836(5) 0.8483(5) 0.0539(19) Uani 0.5 1 d DG U P A 1
H5 H -0.182277 0.640416 0.832936 0.065 Uiso 0.5 1 calc R U P A 1
C4 C -0.1435(4) 0.5097(6) 0.9316(4) 0.053(2) Uani 0.5 1 d DG U P A 1
H4 H -0.194587 0.517114 0.971900 0.064 Uiso 0.5 1 calc R U P A 1
C1 C -0.0746(5) 0.4248(5) 0.9546(4) 0.0532(19) Uani 0.5 1 d DG U P A 1
H1 H -0.079528 0.375404 1.010313 0.064 Uiso 0.5 1 calc R U P A 1
C2 C 0.0017(4) 0.4138(4) 0.8944(5) 0.0467(17) Uani 0.5 1 d DG U P A 1
H2 H 0.047843 0.356996 0.909763 0.056 Uiso 0.5 1 calc R U P A 1
C6A C 0.0052(5) 0.5325(5) 0.8656(5) 0.0544(19) Uani 0.5 1 d G U P A -1
H6A H 0.041293 0.571576 0.853276 0.065 Uiso 0.5 1 calc R U P A -1
C7A C 0.0192(5) 0.4796(6) 0.8132(5) 0.0460(8) Uani 0.5 1 d G U P A -1
C2A C -0.0348(5) 0.4212(5) 0.8316(5) 0.0539(19) Uani 0.5 1 d G U P A -1
H2A H -0.025344 0.385781 0.796544 0.065 Uiso 0.5 1 calc R U P A -1
C1A C -0.1029(5) 0.4156(5) 0.9025(5) 0.058(2) Uani 0.5 1 d G U P A -1
H1A H -0.138988 0.376508 0.914808 0.070 Uiso 0.5 1 calc R U P A -1
C4A C -0.1169(5) 0.4685(6) 0.9549(5) 0.0514(19) Uani 0.5 1 d G U P A -1
H4A H -0.162493 0.464769 1.002307 0.062 Uiso 0.5 1 calc R U P A -1
C5A C -0.0629(5) 0.5269(5) 0.9365(5) 0.0460(8) Uani 0.5 1 d G U P A -1
H5A H -0.072354 0.562303 0.971543 0.055 Uiso 0.5 1 calc R U P A -1
Cl2 Cl 0.4130(2) 0.4841(2) 0.5412(2) 0.1299(10) Uani 1 1 d . . . . .
C9 C 0.5129(8) 0.4541(9) 0.5374(8) 0.0543(11) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 Pd05 3.0397(6) 2_666 ?
Pd01 S006 2.3188(12) . ?
Pd01 S008 2.3146(12) . ?
Pd01 S00C 2.3372(12) . ?
Pd01 S00D 2.3231(12) . ?
Pd02 Pd04 3.0214(6) . ?
Pd02 S006 2.3149(11) . ?
Pd02 S008 2.3266(12) . ?
Pd02 S00B 2.3465(12) . ?
Pd02 S00F 2.3419(13) . ?
Pd03 Pd04 3.0754(7) . ?
Pd03 S007 2.3463(12) . ?
Pd03 S009 2.3353(11) . ?
Pd03 S00A 2.3219(12) . ?
Pd03 S00E 2.3375(12) . ?
Pd04 S007 2.3381(12) . ?
Pd04 S009 2.3411(12) . ?
Pd04 S00B 2.3344(12) . ?
Pd04 S00F 2.3245(13) . ?
Pd05 S00A 2.3004(11) . ?
Pd05 S00C 2.3496(12) 2_666 ?
Pd05 S00D 2.3407(13) 2_666 ?
Pd05 S00E 2.3404(13) . ?
S006 C00R 1.780(5) . ?
S007 C7 1.816(5) . ?
S007 C7A 1.729(5) . ?
S008 C00O 1.776(5) . ?
S009 C00U 1.776(5) . ?
S00A C00P 1.775(5) . ?
S00B C3 1.781(5) . ?
S00C C00T 1.770(5) . ?
S00D C00S 1.768(5) . ?
S00E C013 1.764(4) . ?
S00F C00Y 1.770(5) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.372(8) . ?
C00L C01M 1.408(8) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.374(7) . ?
C00N C017 1.387(7) . ?
C00O C010 1.374(8) . ?
C00O C015 1.391(7) . ?
C00P C011 1.374(8) . ?
C00P C012 1.387(7) . ?
C00R C00Z 1.382(7) . ?
C00R C01F 1.373(8) . ?
C00S C01D 1.391(8) . ?
C00T C00V 1.373(8) . ?
C00T C01J 1.380(7) . ?
C00U C016 1.395(6) . ?
C00V H00V 0.9300 . ?
C00V C01Q 1.402(7) . ?
C00Y C019 1.367(9) . ?
C00Y C01C 1.403(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C01W 1.372(8) . ?
C010 H010 0.9300 . ?
C010 C01G 1.394(7) . ?
C011 H011 0.9300 . ?
C011 C01L 1.387(8) . ?
C012 H012 0.9300 . ?
C012 C01K 1.398(8) . ?
C014 H014 0.9300 . ?
C014 C01R 1.380(8) . ?
C014 C3 1.382(7) . ?
C015 H015 0.9300 . ?
C015 C01E 1.376(7) . ?
C016 H016 0.9300 . ?
C016 C01H 1.390(7) . ?
C017 H017 0.9300 . ?
C017 C01B 1.386(8) . ?
C019 H019 0.9300 . ?
C019 C01Z 1.402(8) . ?
C01A H01A 0.9300 . ?
C01A C01T 1.377(8) . ?
C01A C3 1.390(8) . ?
C01B H01B 0.9300 . ?
C01B C01H 1.342(9) . ?
C01C H01C 0.9300 . ?
C01C C01U 1.366(8) . ?
C01D H01D 0.9300 . ?
C01D C020 1.380(8) . ?
C01E H01E 0.9300 . ?
C01E C01O 1.359(9) . ?
C01F H01F 0.9300 . ?
C01F C01V 1.380(8) . ?
C01G H01G 0.9300 . ?
C01G C01O 1.392(9) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01K 1.357(9) . ?
C01I C01L 1.375(8) . ?
C01J H01J 0.9300 . ?
C01J C023 1.383(9) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01X 1.396(10) . ?
C01N H01N 0.9300 . ?
C01N C01V 1.371(8) . ?
C01N C01W 1.356(9) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C01R 1.370(9) . ?
C01P C01T 1.372(9) . ?
C01Q H01Q 0.9300 . ?
C01Q C022 1.383(9) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C01U 1.330(10) . ?
C01S C01Z 1.410(10) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C020 1.343(10) . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C021 C029 1.3900 . ?
C021 C013 1.3900 . ?
C029 H029 0.9300 . ?
C029 C024 1.3900 . ?
C024 H024 0.9300 . ?
C024 C02B 1.3900 . ?
C02B H02B 0.9300 . ?
C02B C025 1.3900 . ?
C025 H025 0.9300 . ?
C025 C013 1.3900 . ?
C022 H022 0.9300 . ?
C022 C023 1.345(10) . ?
C023 H023 0.9300 . ?
C7 C6 1.3900 . ?
C7 C2 1.3900 . ?
C7 C6A 1.350(12) . ?
C7 C2A 1.370(12) . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C6 C6A 1.575(11) . ?
C6 C7A 1.551(12) . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C5 C4A 1.917(9) . ?
C5 C5A 1.765(10) . ?
C4 H4 0.9300 . ?
C4 C1 1.3900 . ?
C4 C1A 1.670(11) . ?
C4 C4A 0.655(10) . ?
C4 C5A 1.422(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C1 C2A 1.984(9) . ?
C1 C1A 1.126(11) . ?
C1 C4A 0.791(9) . ?
C1 C5A 1.628(10) . ?
C2 H2 0.9300 . ?
C2 C6A 1.801(11) . ?
C2 C7A 1.344(11) . ?
C2 C2A 1.225(11) . ?
C2 C1A 1.622(10) . ?
C2 C4A 2.017(8) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.3900 . ?
C6A C5A 1.3900 . ?
C7A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C1A 1.3900 . ?
C1A H1A 0.9300 . ?
C1A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
Cl2 C9 1.756(13) 2_666 ?
Cl2 C9 1.480(12) . ?
C9 C9 1.46(2) 2_666 ?

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
S006 Pd01 Pd05 126.18(3) . 2_666 ?
S006 Pd01 S00C 175.84(4) . . ?
S006 Pd01 S00D 98.20(4) . . ?
S008 Pd01 Pd05 125.72(3) . 2_666 ?
S008 Pd01 S006 82.75(4) . . ?
S008 Pd01 S00C 99.21(4) . . ?
S008 Pd01 S00D 174.55(5) . . ?
S00C Pd01 Pd05 49.75(3) . 2_666 ?
S00D Pd01 Pd05 49.58(3) . 2_666 ?
S00D Pd01 S00C 79.51(4) . . ?
S006 Pd02 Pd04 128.16(3) . . ?
S006 Pd02 S008 82.57(4) . . ?
S006 Pd02 S00B 174.40(5) . . ?
S006 Pd02 S00F 100.23(4) . . ?
S008 Pd02 Pd04 124.99(3) . . ?
S008 Pd02 S00B 95.00(4) . . ?
S008 Pd02 S00F 174.23(5) . . ?
S00B Pd02 Pd04 49.62(3) . . ?
S00F Pd02 Pd04 49.40(3) . . ?
S00F Pd02 S00B 81.76(4) . . ?
S007 Pd03 Pd04 48.85(3) . . ?
S009 Pd03 Pd04 48.96(3) . . ?
S009 Pd03 S007 83.41(4) . . ?
S009 Pd03 S00E 172.37(5) . . ?
S00A Pd03 Pd04 125.65(3) . . ?
S00A Pd03 S007 170.89(5) . . ?
S00A Pd03 S009 97.29(4) . . ?
S00A Pd03 S00E 82.92(4) . . ?
S00E Pd03 Pd04 125.10(4) . . ?
S00E Pd03 S007 95.18(4) . . ?
Pd02 Pd04 Pd03 113.094(16) . . ?
S007 Pd04 Pd02 126.65(3) . . ?
S007 Pd04 Pd03 49.08(3) . . ?
S007 Pd04 S009 83.46(4) . . ?
S009 Pd04 Pd02 124.75(3) . . ?
S009 Pd04 Pd03 48.80(3) . . ?
S00B Pd04 Pd02 49.98(3) . . ?
S00B Pd04 Pd03 126.67(3) . . ?
S00B Pd04 S007 174.55(4) . . ?
S00B Pd04 S009 95.47(4) . . ?
S00F Pd04 Pd02 49.90(3) . . ?
S00F Pd04 Pd03 128.67(3) . . ?
S00F Pd04 S007 98.15(4) . . ?
S00F Pd04 S009 174.07(5) . . ?
S00F Pd04 S00B 82.39(4) . . ?
S00A Pd05 Pd01 124.50(3) . 2_666 ?
S00A Pd05 S00C 173.88(4) . 2_666 ?
S00A Pd05 S00D 96.93(4) . 2_666 ?
S00A Pd05 S00E 83.32(4) . . ?
S00C Pd05 Pd01 49.39(3) 2_666 2_666 ?
S00D Pd05 Pd01 49.08(3) 2_666 2_666 ?
S00D Pd05 S00C 78.90(4) 2_666 2_666 ?
S00E Pd05 Pd01 130.27(3) . 2_666 ?
S00E Pd05 S00C 100.79(4) . 2_666 ?
S00E Pd05 S00D 179.32(5) . 2_666 ?
Pd02 S006 Pd01 95.09(4) . . ?
C00R S006 Pd01 105.75(18) . . ?
C00R S006 Pd02 108.11(17) . . ?
Pd04 S007 Pd03 82.07(4) . . ?
C7 S007 Pd03 109.7(3) . . ?
C7 S007 Pd04 106.9(2) . . ?
C7A S007 Pd03 108.3(3) . . ?
C7A S007 Pd04 102.4(3) . . ?
C7A S007 C7 4.7(4) . . ?
Pd01 S008 Pd02 94.89(4) . . ?
C00O S008 Pd01 109.83(18) . . ?
C00O S008 Pd02 104.68(17) . . ?
Pd03 S009 Pd04 82.24(4) . . ?
C00U S009 Pd03 106.87(16) . . ?
C00U S009 Pd04 107.66(17) . . ?
Pd05 S00A Pd03 96.36(4) . . ?
C00P S00A Pd03 107.64(16) . . ?
C00P S00A Pd05 107.59(17) . . ?
Pd04 S00B Pd02 80.40(3) . . ?
C3 S00B Pd02 102.99(16) . . ?
C3 S00B Pd04 109.61(17) . . ?
Pd01 S00C Pd05 80.86(4) . 2_666 ?
C00T S00C Pd01 108.91(18) . . ?
C00T S00C Pd05 114.77(19) . 2_666 ?
Pd01 S00D Pd05 81.35(4) . 2_666 ?
C00S S00D Pd01 110.35(18) . . ?
C00S S00D Pd05 114.0(2) . 2_666 ?
Pd03 S00E Pd05 94.86(4) . . ?
C013 S00E Pd03 109.96(19) . . ?
C013 S00E Pd05 104.7(2) . . ?
Pd04 S00F Pd02 80.70(4) . . ?
C00Y S00F Pd02 110.1(2) . . ?
C00Y S00F Pd04 111.3(2) . . ?
C00S C00L H00L 120.2 . . ?
C00S C00L C01M 119.5(6) . . ?
C01M C00L H00L 120.2 . . ?
C00U C00N H00N 119.6 . . ?
C00U C00N C017 120.9(5) . . ?
C017 C00N H00N 119.6 . . ?
C010 C00O S008 122.4(4) . . ?
C010 C00O C015 120.1(5) . . ?
C015 C00O S008 117.5(4) . . ?
C011 C00P S00A 122.8(4) . . ?
C011 C00P C012 119.6(5) . . ?
C012 C00P S00A 117.6(4) . . ?
C00Z C00R S006 117.3(4) . . ?
C01F C00R S006 123.5(4) . . ?
C01F C00R C00Z 119.2(5) . . ?
C00L C00S S00D 123.0(4) . . ?
C00L C00S C01D 120.4(5) . . ?
C01D C00S S00D 116.5(5) . . ?
C00V C00T S00C 122.7(4) . . ?
C00V C00T C01J 119.3(5) . . ?
C01J C00T S00C 118.0(5) . . ?
C00N C00U S009 122.5(4) . . ?
C00N C00U C016 118.9(5) . . ?
C016 C00U S009 118.6(4) . . ?
C00T C00V H00V 120.0 . . ?
C00T C00V C01Q 120.1(6) . . ?
C01Q C00V H00V 120.0 . . ?
C019 C00Y S00F 122.6(4) . . ?
C019 C00Y C01C 121.4(5) . . ?
C01C C00Y S00F 116.0(5) . . ?
C00R C00Z H00Z 120.1 . . ?
C01W C00Z C00R 119.7(6) . . ?
C01W C00Z H00Z 120.1 . . ?
C00O C010 H010 120.1 . . ?
C00O C010 C01G 119.8(5) . . ?
C01G C010 H010 120.1 . . ?
C00P C011 H011 119.7 . . ?
C00P C011 C01L 120.7(5) . . ?
C01L C011 H011 119.7 . . ?
C00P C012 H012 120.5 . . ?
C00P C012 C01K 119.0(6) . . ?
C01K C012 H012 120.5 . . ?
C01R C014 H014 119.6 . . ?
C01R C014 C3 120.8(6) . . ?
C3 C014 H014 119.6 . . ?
C00O C015 H015 120.1 . . ?
C01E C015 C00O 119.8(6) . . ?
C01E C015 H015 120.1 . . ?
C00U C016 H016 120.3 . . ?
C01H C016 C00U 119.5(5) . . ?
C01H C016 H016 120.3 . . ?
C00N C017 H017 120.3 . . ?
C01B C017 C00N 119.3(6) . . ?
C01B C017 H017 120.3 . . ?
C00Y C019 H019 120.9 . . ?
C00Y C019 C01Z 118.1(6) . . ?
C01Z C019 H019 120.9 . . ?
C01T C01A H01A 119.7 . . ?
C01T C01A C3 120.6(6) . . ?
C3 C01A H01A 119.7 . . ?
C017 C01B H01B 119.9 . . ?
C01H C01B C017 120.3(5) . . ?
C01H C01B H01B 119.9 . . ?
C00Y C01C H01C 119.9 . . ?
C01U C01C C00Y 120.2(7) . . ?
C01U C01C H01C 119.9 . . ?
C00S C01D H01D 120.2 . . ?
C020 C01D C00S 119.5(7) . . ?
C020 C01D H01D 120.2 . . ?
C015 C01E H01E 119.7 . . ?
C01O C01E C015 120.5(6) . . ?
C01O C01E H01E 119.7 . . ?
C00R C01F H01F 119.9 . . ?
C00R C01F C01V 120.3(5) . . ?
C01V C01F H01F 119.9 . . ?
C010 C01G H01G 120.3 . . ?
C01O C01G C010 119.3(6) . . ?
C01O C01G H01G 120.3 . . ?
C016 C01H H01H 119.4 . . ?
C01B C01H C016 121.1(5) . . ?
C01B C01H H01H 119.4 . . ?
C01K C01I H01I 119.9 . . ?
C01K C01I C01L 120.2(5) . . ?
C01L C01I H01I 119.9 . . ?
C00T C01J H01J 119.7 . . ?
C00T C01J C023 120.6(7) . . ?
C023 C01J H01J 119.7 . . ?
C012 C01K H01K 119.5 . . ?
C01I C01K C012 121.0(5) . . ?
C01I C01K H01K 119.5 . . ?
C011 C01L H01L 120.2 . . ?
C01I C01L C011 119.6(6) . . ?
C01I C01L H01L 120.2 . . ?
C00L C01M H01M 120.6 . . ?
C01X C01M C00L 118.7(7) . . ?
C01X C01M H01M 120.6 . . ?
C01V C01N H01N 120.2 . . ?
C01W C01N H01N 120.2 . . ?
C01W C01N C01V 119.7(6) . . ?
C01E C01O C01G 120.4(5) . . ?
C01E C01O H01O 119.8 . . ?
C01G C01O H01O 119.8 . . ?
C01R C01P H01P 120.1 . . ?
C01R C01P C01T 119.8(6) . . ?
C01T C01P H01P 120.1 . . ?
C00V C01Q H01Q 120.6 . . ?
C022 C01Q C00V 118.9(7) . . ?
C022 C01Q H01Q 120.6 . . ?
C014 C01R H01R 119.9 . . ?
C01P C01R C014 120.2(6) . . ?
C01P C01R H01R 119.9 . . ?
C01U C01S H01S 118.5 . . ?
C01U C01S C01Z 122.9(6) . . ?
C01Z C01S H01S 118.5 . . ?
C01A C01T H01T 119.9 . . ?
C01P C01T C01A 120.2(6) . . ?
C01P C01T H01T 119.9 . . ?
C01C C01U H01U 120.5 . . ?
C01S C01U C01C 119.0(7) . . ?
C01S C01U H01U 120.5 . . ?
C01F C01V H01V 120.0 . . ?
C01N C01V C01F 120.0(6) . . ?
C01N C01V H01V 120.0 . . ?
C00Z C01W H01W 119.5 . . ?
C01N C01W C00Z 121.1(6) . . ?
C01N C01W H01W 119.5 . . ?
C01M C01X H01X 119.5 . . ?
C020 C01X C01M 121.0(6) . . ?
C020 C01X H01X 119.5 . . ?
C019 C01Z C01S 118.4(7) . . ?
C019 C01Z H01Z 120.8 . . ?
C01S C01Z H01Z 120.8 . . ?
C01D C020 H020 119.6 . . ?
C01X C020 C01D 120.9(7) . . ?
C01X C020 H020 119.6 . . ?
C029 C021 H021 120.0 . . ?
C029 C021 C013 120.0 . . ?
C013 C021 H021 120.0 . . ?
C021 C029 H029 120.0 . . ?
C024 C029 C021 120.0 . . ?
C024 C029 H029 120.0 . . ?
C029 C024 H024 120.0 . . ?
C02B C024 C029 120.0 . . ?
C02B C024 H024 120.0 . . ?
C024 C02B H02B 120.0 . . ?
C024 C02B C025 120.0 . . ?
C025 C02B H02B 120.0 . . ?
C02B C025 H025 120.0 . . ?
C02B C025 C013 120.0 . . ?
C013 C025 H025 120.0 . . ?
C021 C013 S00E 117.0(3) . . ?
C025 C013 S00E 122.7(3) . . ?
C025 C013 C021 120.0 . . ?
C01Q C022 H022 119.4 . . ?
C023 C022 C01Q 121.2(6) . . ?
C023 C022 H022 119.4 . . ?
C01J C023 H023 120.0 . . ?
C022 C023 C01J 119.9(6) . . ?
C022 C023 H023 120.0 . . ?
C014 C3 S00B 122.4(4) . . ?
C014 C3 C01A 118.3(5) . . ?
C01A C3 S00B 119.0(4) . . ?
C6 C7 S007 115.8(4) . . ?
C6 C7 C2 120.0 . . ?
C2 C7 S007 124.0(4) . . ?
C6A C7 S007 122.3(5) . . ?
C6A C7 C6 70.2(5) . . ?
C6A C7 C2 82.2(5) . . ?
C6A C7 C2A 124.6(6) . . ?
C2A C7 S007 110.1(5) . . ?
C2A C7 C6 103.3(5) . . ?
C2A C7 C2 52.7(5) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C6A 53.7(4) . . ?
C7 C6 C7A 1.8(5) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C6A 91.9(4) . . ?
C5 C6 C7A 121.0(3) . . ?
C6A C6 H6 123.9 . . ?
C7A C6 H6 118.9 . . ?
C7A C6 C6A 52.8(4) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C4A 106.5(2) . . ?
C6 C5 C5A 87.5(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C4A 13.7(2) . . ?
C4 C5 C5A 52.0(4) . . ?
C4A C5 H5 133.5 . . ?
C5A C5 H5 131.3 . . ?
C5A C5 C4A 44.1(2) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C1 120.0 . . ?
C5 C4 C1A 101.9(4) . . ?
C5 C4 C5A 77.7(4) . . ?
C1 C4 H4 120.0 . . ?
C1 C4 C1A 41.9(4) . . ?
C1 C4 C5A 70.8(4) . . ?
C1A C4 H4 122.6 . . ?
C4A C4 C5 136.2(7) . . ?
C4A C4 H4 103.4 . . ?
C4A C4 C1 17.5(7) . . ?
C4A C4 C1A 54.0(8) . . ?
C4A C4 C5A 73.8(9) . . ?
C5A C4 H4 122.8 . . ?
C5A C4 C1A 101.9(4) . . ?
C4 C1 H1 120.0 . . ?
C4 C1 C2A 99.2(3) . . ?
C4 C1 C5A 55.5(4) . . ?
C2 C1 C4 120.0 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C2A 37.6(4) . . ?
C2 C1 C5A 87.3(4) . . ?
C2A C1 H1 129.2 . . ?
C1A C1 C4 82.5(5) . . ?
C1A C1 H1 108.2 . . ?
C1A C1 C2 79.5(6) . . ?
C1A C1 C2A 42.9(3) . . ?
C1A C1 C5A 120.8(6) . . ?
C4A C1 C4 14.4(6) . . ?
C4A C1 H1 106.4 . . ?
C4A C1 C2 133.4(6) . . ?
C4A C1 C2A 113.2(7) . . ?
C4A C1 C1A 91.3(9) . . ?
C4A C1 C5A 58.5(6) . . ?
C5A C1 H1 127.8 . . ?
C5A C1 C2A 100.2(4) . . ?
C7 C2 H2 120.0 . . ?
C7 C2 C6A 48.0(4) . . ?
C7 C2 C1A 102.2(4) . . ?
C7 C2 C4A 103.5(3) . . ?
C1 C2 C7 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C6A 91.7(4) . . ?
C1 C2 C1A 43.0(4) . . ?
C1 C2 C4A 16.6(3) . . ?
C6A C2 H2 129.8 . . ?
C6A C2 C4A 78.0(3) . . ?
C7A C2 C7 6.8(5) . . ?
C7A C2 C1 126.5(4) . . ?
C7A C2 H2 113.4 . . ?
C7A C2 C6A 49.9(4) . . ?
C7A C2 C1A 108.2(6) . . ?
C7A C2 C4A 110.0(5) . . ?
C2A C2 C7 62.8(6) . . ?
C2A C2 C1 98.5(5) . . ?
C2A C2 H2 108.0 . . ?
C2A C2 C6A 103.8(6) . . ?
C2A C2 C7A 65.3(5) . . ?
C2A C2 C1A 56.4(4) . . ?
C2A C2 C4A 92.7(5) . . ?
C1A C2 H2 121.3 . . ?
C1A C2 C6A 108.5(4) . . ?
C1A C2 C4A 43.2(2) . . ?
C4A C2 H2 136.4 . . ?
C7 C6A C6 56.1(4) . . ?
C7 C6A C2 49.9(4) . . ?
C7 C6A H6A 122.5 . . ?
C7 C6A C7A 6.8(5) . . ?
C7 C6A C5A 117.1(4) . . ?
C6 C6A C2 90.7(5) . . ?
C6 C6A H6A 111.2 . . ?
C2 C6A H6A 146.4 . . ?
C7A C6A C6 62.7(5) . . ?
C7A C6A C2 47.7(3) . . ?
C7A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C5A C6A C6 95.5(4) . . ?
C5A C6A C2 80.8(3) . . ?
C5A C6A H6A 120.0 . . ?
C6 C7A S007 112.2(5) . . ?
C2 C7A S007 134.5(7) . . ?
C2 C7A C6 112.3(5) . . ?
C2 C7A C6A 82.4(4) . . ?
C2 C7A C2A 53.2(5) . . ?
C6A C7A S007 125.9(4) . . ?
C6A C7A C6 64.5(5) . . ?
C2A C7A S007 114.1(4) . . ?
C2A C7A C6 94.6(5) . . ?
C2A C7A C6A 120.0 . . ?
C7 C2A C1 89.8(4) . . ?
C7 C2A C7A 6.9(5) . . ?
C7 C2A H2A 122.9 . . ?
C7 C2A C1A 116.7(4) . . ?
C1 C2A H2A 144.8 . . ?
C2 C2A C7 64.5(5) . . ?
C2 C2A C1 43.9(3) . . ?
C2 C2A C7A 61.5(5) . . ?
C2 C2A H2A 135.5 . . ?
C2 C2A C1A 76.4(5) . . ?
C7A C2A C1 91.0(3) . . ?
C7A C2A H2A 120.0 . . ?
C7A C2A C1A 120.0 . . ?
C1A C2A C1 33.5(3) . . ?
C1A C2A H2A 120.0 . . ?
C4 C1A H1A 119.3 . . ?
C1 C1A C4 55.6(4) . . ?
C1 C1A C2 57.4(4) . . ?
C1 C1A C2A 103.6(5) . . ?
C1 C1A H1A 126.0 . . ?
C1 C1A C4A 34.7(5) . . ?
C2 C1A C4 94.0(5) . . ?
C2 C1A H1A 142.1 . . ?
C2A C1A C4 115.8(3) . . ?
C2A C1A C2 47.2(4) . . ?
C2A C1A H1A 120.0 . . ?
C2A C1A C4A 120.0 . . ?
C4A C1A C4 22.4(4) . . ?
C4A C1A C2 83.7(4) . . ?
C4A C1A H1A 120.0 . . ?
C5 C4A C2 89.9(3) . . ?
C5 C4A H4A 117.0 . . ?
C4 C4A C5 30.2(5) . . ?
C4 C4A C1 148.0(13) . . ?
C4 C4A C2 119.5(8) . . ?
C4 C4A C1A 103.7(10) . . ?
C4 C4A H4A 87.1 . . ?
C4 C4A C5A 79.3(10) . . ?
C1 C4A C5 119.6(7) . . ?
C1 C4A C2 30.1(4) . . ?
C1 C4A C1A 54.1(8) . . ?
C1 C4A H4A 123.0 . . ?
C1 C4A C5A 92.5(8) . . ?
C2 C4A H4A 153.0 . . ?
C1A C4A C5 90.8(4) . . ?
C1A C4A C2 53.1(3) . . ?
C1A C4A H4A 120.0 . . ?
C5A C4A C5 62.1(4) . . ?
C5A C4A C2 73.1(3) . . ?
C5A C4A C1A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C5 C5A H5A 112.3 . . ?
C4 C5A C5 50.3(3) . . ?
C4 C5A C1 53.7(4) . . ?
C4 C5A H5A 112.3 . . ?
C1 C5A C5 90.3(4) . . ?
C1 C5A H5A 135.4 . . ?
C6A C5A C5 84.3(4) . . ?
C6A C5A C4 120.8(4) . . ?
C6A C5A C1 99.4(3) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C5 73.7(4) . . ?
C4A C5A C4 26.9(4) . . ?
C4A C5A C1 29.0(3) . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C9 Cl2 C9 52.7(8) . 2_666 ?
Cl2 C9 Cl2 127.3(8) . 2_666 ?
C9 C9 Cl2 73.4(9) 2_666 . ?
C9 C9 Cl2 53.9(8) 2_666 2_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd01 S006 C00R C00Z -141.0(4) . . . . ?
Pd01 S006 C00R C01F 37.3(5) . . . . ?
Pd01 S008 C00O C010 -20.1(5) . . . . ?
Pd01 S008 C00O C015 159.9(4) . . . . ?
Pd01 S00C C00T C00V -57.5(5) . . . . ?
Pd01 S00C C00T C01J 120.5(4) . . . . ?
Pd01 S00D C00S C00L 48.8(5) . . . . ?
Pd01 S00D C00S C01D -129.4(4) . . . . ?
Pd02 S006 C00R C00Z 118.1(4) . . . . ?
Pd02 S006 C00R C01F -63.6(5) . . . . ?
Pd02 S008 C00O C010 80.7(5) . . . . ?
Pd02 S008 C00O C015 -99.2(4) . . . . ?
Pd02 S00B C3 C014 -125.1(4) . . . . ?
Pd02 S00B C3 C01A 61.2(4) . . . . ?
Pd02 S00F C00Y C019 -45.6(5) . . . . ?
Pd02 S00F C00Y C01C 132.2(4) . . . . ?
Pd03 S007 C7 C6 89.2(4) . . . . ?
Pd03 S007 C7 C2 -96.2(4) . . . . ?
Pd03 S007 C7 C6A 7.3(8) . . . . ?
Pd03 S007 C7 C2A -154.1(5) . . . . ?
Pd03 S007 C7A C6 93.0(6) . . . . ?
Pd03 S007 C7A C2 -99.6(9) . . . . ?
Pd03 S007 C7A C6A 19.2(5) . . . . ?
Pd03 S007 C7A C2A -160.9(3) . . . . ?
Pd03 S009 C00U C00N -45.8(5) . . . . ?
Pd03 S009 C00U C016 133.5(4) . . . . ?
Pd03 S00A C00P C011 -58.1(5) . . . . ?
Pd03 S00A C00P C012 123.3(4) . . . . ?
Pd03 S00E C013 C021 -146.9(3) . . . . ?
Pd03 S00E C013 C025 38.4(4) . . . . ?
Pd04 S007 C7 C6 176.6(3) . . . . ?
Pd04 S007 C7 C2 -8.7(5) . . . . ?
Pd04 S007 C7 C6A 94.7(7) . . . . ?
Pd04 S007 C7 C2A -66.6(6) . . . . ?
Pd04 S007 C7A C6 178.6(5) . . . . ?
Pd04 S007 C7A C2 -14.0(10) . . . . ?
Pd04 S007 C7A C6A 104.8(5) . . . . ?
Pd04 S007 C7A C2A -75.2(4) . . . . ?
Pd04 S009 C00U C00N 41.2(5) . . . . ?
Pd04 S009 C00U C016 -139.5(4) . . . . ?
Pd04 S00B C3 C014 -40.8(4) . . . . ?
Pd04 S00B C3 C01A 145.5(4) . . . . ?
Pd04 S00F C00Y C019 42.0(5) . . . . ?
Pd04 S00F C00Y C01C -140.2(4) . . . . ?
Pd05 S00A C00P C011 44.8(5) . . . . ?
Pd05 S00A C00P C012 -133.8(4) . . . . ?
Pd05 S00C C00T C00V 31.0(5) 2_666 . . . ?
Pd05 S00C C00T C01J -151.0(4) 2_666 . . . ?
Pd05 S00D C00S C00L -40.6(5) 2_666 . . . ?
Pd05 S00D C00S C01D 141.2(4) 2_666 . . . ?
Pd05 S00E C013 C021 112.3(3) . . . . ?
Pd05 S00E C013 C025 -62.4(4) . . . . ?
S006 C00R C00Z C01W 178.5(5) . . . . ?
S006 C00R C01F C01V -177.4(5) . . . . ?
S007 C7 C6 C5 174.9(6) . . . . ?
S007 C7 C6 C6A -117.2(6) . . . . ?
S007 C7 C6 C7A -59(12) . . . . ?
S007 C7 C2 C1 -174.4(6) . . . . ?
S007 C7 C2 C6A 123.9(7) . . . . ?
S007 C7 C2 C7A 20(4) . . . . ?
S007 C7 C2 C2A -90.4(6) . . . . ?
S007 C7 C2 C1A -132.0(6) . . . . ?
S007 C7 C2 C4A -176.4(6) . . . . ?
S007 C7 C6A C6 108.6(7) . . . . ?
S007 C7 C6A C2 -125.5(7) . . . . ?
S007 C7 C6A C7A -57(3) . . . . ?
S007 C7 C6A C5A -173.8(4) . . . . ?
S007 C7 C2A C1 155.2(4) . . . . ?
S007 C7 C2A C2 118.0(5) . . . . ?
S007 C7 C2A C7A 56(3) . . . . ?
S007 C7 C2A C1A 175.9(4) . . . . ?
S007 C7A C2A C7 -117(4) . . . . ?
S007 C7A C2A C1 162.5(6) . . . . ?
S007 C7A C2A C2 128.6(7) . . . . ?
S007 C7A C2A C1A -179.9(6) . . . . ?
S008 C00O C010 C01G -177.9(4) . . . . ?
S008 C00O C015 C01E 177.7(4) . . . . ?
S009 C00U C016 C01H 179.6(4) . . . . ?
S00A C00P C011 C01L 179.6(5) . . . . ?
S00A C00P C012 C01K -179.8(4) . . . . ?
S00C C00T C00V C01Q 177.8(4) . . . . ?
S00C C00T C01J C023 -177.8(5) . . . . ?
S00D C00S C01D C020 177.1(5) . . . . ?
S00F C00Y C019 C01Z 177.4(4) . . . . ?
S00F C00Y C01C C01U -177.9(5) . . . . ?
C00L C00S C01D C020 -1.2(8) . . . . ?
C00L C01M C01X C020 0.2(10) . . . . ?
C00N C00U C016 C01H -1.1(8) . . . . ?
C00N C017 C01B C01H 0.1(9) . . . . ?
C00O C010 C01G C01O -0.6(9) . . . . ?
C00O C015 C01E C01O 0.9(9) . . . . ?
C00P C011 C01L C01I 1.1(9) . . . . ?
C00P C012 C01K C01I -0.8(9) . . . . ?
C00R C00Z C01W C01N -0.5(10) . . . . ?
C00R C01F C01V C01N -1.7(10) . . . . ?
C00S C00L C01M C01X 0.0(8) . . . . ?
C00S C01D C020 C01X 1.4(10) . . . . ?
C00T C00V C01Q C022 -0.5(9) . . . . ?
C00T C01J C023 C022 0.2(11) . . . . ?
C00U C00N C017 C01B 0.4(8) . . . . ?
C00U C016 C01H C01B 1.5(9) . . . . ?
C00V C00T C01J C023 0.3(9) . . . . ?
C00V C01Q C022 C023 1.0(11) . . . . ?
C00Y C019 C01Z C01S -0.8(9) . . . . ?
C00Y C01C C01U C01S 1.4(10) . . . . ?
C00Z C00R C01F C01V 1.0(9) . . . . ?
C010 C00O C015 C01E -2.3(8) . . . . ?
C010 C01G C01O C01E -0.7(10) . . . . ?
C011 C00P C012 C01K 1.6(8) . . . . ?
C012 C00P C011 C01L -1.8(8) . . . . ?
C015 C00O C010 C01G 2.1(8) . . . . ?
C015 C01E C01O C01G 0.6(10) . . . . ?
C017 C00N C00U S009 179.4(4) . . . . ?
C017 C00N C00U C016 0.1(8) . . . . ?
C017 C01B C01H C016 -1.0(10) . . . . ?
C019 C00Y C01C C01U 0.0(9) . . . . ?
C01C C00Y C019 C01Z -0.2(9) . . . . ?
C01F C00R C00Z C01W 0.1(9) . . . . ?
C01J C00T C00V C01Q -0.1(8) . . . . ?
C01K C01I C01L C011 -0.3(9) . . . . ?
C01L C01I C01K C012 0.1(9) . . . . ?
C01M C00L C00S S00D -177.7(4) . . . . ?
C01M C00L C00S C01D 0.5(8) . . . . ?
C01M C01X C020 C01D -0.9(10) . . . . ?
C01Q C022 C023 C01J -0.8(12) . . . . ?
C01R C014 C3 S00B -174.4(5) . . . . ?
C01R C014 C3 C01A -0.7(8) . . . . ?
C01R C01P C01T C01A 1.2(10) . . . . ?
C01T C01A C3 S00B 174.4(5) . . . . ?
C01T C01A C3 C014 0.5(8) . . . . ?
C01T C01P C01R C014 -1.4(10) . . . . ?
C01U C01S C01Z C019 2.3(10) . . . . ?
C01V C01N C01W C00Z -0.2(10) . . . . ?
C01W C01N C01V C01F 1.3(11) . . . . ?
C01Z C01S C01U C01C -2.6(11) . . . . ?
C021 C029 C024 C02B 0.0 . . . . ?
C029 C021 C013 S00E -174.9(4) . . . . ?
C029 C021 C013 C025 0.0 . . . . ?
C029 C024 C02B C025 0.0 . . . . ?
C024 C02B C025 C013 0.0 . . . . ?
C02B C025 C013 S00E 174.6(5) . . . . ?
C02B C025 C013 C021 0.0 . . . . ?
C013 C021 C029 C024 0.0 . . . . ?
C3 C014 C01R C01P 1.2(10) . . . . ?
C3 C01A C01T C01P -0.7(9) . . . . ?
C7 S007 C7A C6 -15(5) . . . . ?
C7 S007 C7A C2 152(6) . . . . ?
C7 S007 C7A C6A -89(5) . . . . ?
C7 S007 C7A C2A 91(5) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C6 C5 C4A 2.1(4) . . . . ?
C7 C6 C5 C5A 42.5(3) . . . . ?
C7 C6 C6A C2 -38.3(2) . . . . ?
C7 C6 C6A C7A 1.9(4) . . . . ?
C7 C6 C6A C5A -119.1(4) . . . . ?
C7 C6 C7A S007 119(13) . . . . ?
C7 C6 C7A C2 -52(12) . . . . ?
C7 C6 C7A C6A -121(12) . . . . ?
C7 C6 C7A C2A 0(12) . . . . ?
C7 C2 C6A C6 42.3(3) . . . . ?
C7 C2 C6A C7A -8.6(6) . . . . ?
C7 C2 C6A C5A 137.7(5) . . . . ?
C7 C2 C7A S007 -155(5) . . . . ?
C7 C2 C7A C6 12(4) . . . . ?
C7 C2 C7A C6A 70(5) . . . . ?
C7 C2 C7A C2A -66(5) . . . . ?
C7 C2 C2A C1 -119.4(2) . . . . ?
C7 C2 C2A C7A 7.0(5) . . . . ?
C7 C2 C2A C1A -128.9(3) . . . . ?
C7 C2 C1A C4 -76.9(5) . . . . ?
C7 C2 C1A C1 -121.2(4) . . . . ?
C7 C2 C1A C2A 45.1(5) . . . . ?
C7 C2 C1A C4A -96.9(4) . . . . ?
C7 C6A C7A S007 113(4) . . . . ?
C7 C6A C7A C6 14(3) . . . . ?
C7 C6A C7A C2 -106(4) . . . . ?
C7 C6A C7A C2A -67(4) . . . . ?
C7 C6A C5A C5 -60.5(6) . . . . ?
C7 C6A C5A C4 -24.2(8) . . . . ?
C7 C6A C5A C1 28.9(7) . . . . ?
C7 C6A C5A C4A 7.0(6) . . . . ?
C7 C2A C1A C4 18.0(8) . . . . ?
C7 C2A C1A C1 -40.0(7) . . . . ?
C7 C2A C1A C2 -51.9(5) . . . . ?
C7 C2A C1A C4A -6.9(6) . . . . ?
C6 C7 C2 C1 0.0 . . . . ?
C6 C7 C2 C6A -61.6(4) . . . . ?
C6 C7 C2 C7A -166(5) . . . . ?
C6 C7 C2 C2A 84.0(5) . . . . ?
C6 C7 C2 C1A 42.4(4) . . . . ?
C6 C7 C2 C4A -2.0(4) . . . . ?
C6 C7 C6A C2 125.89(18) . . . . ?
C6 C7 C6A C7A -166(4) . . . . ?
C6 C7 C6A C5A 77.7(6) . . . . ?
C6 C7 C2A C1 -80.6(4) . . . . ?
C6 C7 C2A C2 -117.7(3) . . . . ?
C6 C7 C2A C7A 180(100) . . . . ?
C6 C7 C2A C1A -59.8(7) . . . . ?
C6 C5 C4 C1 0.0 . . . . ?
C6 C5 C4 C1A -40.8(3) . . . . ?
C6 C5 C4 C4A 8.7(15) . . . . ?
C6 C5 C4 C5A 59.0(4) . . . . ?
C6 C5 C5A C4 -132.0(2) . . . . ?
C6 C5 C5A C1 -92.7(4) . . . . ?
C6 C5 C5A C6A 6.7(4) . . . . ?
C6 C5 C5A C4A -116.9(3) . . . . ?
C6 C6A C7A S007 99.8(6) . . . . ?
C6 C6A C7A C2 -119.2(6) . . . . ?
C6 C6A C7A C2A -80.1(4) . . . . ?
C6 C6A C5A C5 -5.9(3) . . . . ?
C6 C6A C5A C4 30.3(6) . . . . ?
C6 C6A C5A C1 83.4(5) . . . . ?
C6 C6A C5A C4A 61.6(4) . . . . ?
C6 C7A C2A C7 0(3) . . . . ?
C6 C7A C2A C1 -80.6(4) . . . . ?
C6 C7A C2A C2 -114.5(6) . . . . ?
C6 C7A C2A C1A -63.1(4) . . . . ?
C5 C6 C6A C7 126.6(3) . . . . ?
C5 C6 C6A C2 88.3(4) . . . . ?
C5 C6 C6A C7A 128.5(4) . . . . ?
C5 C6 C6A C5A 7.5(4) . . . . ?
C5 C6 C7A S007 173.6(4) . . . . ?
C5 C6 C7A C2 3.3(11) . . . . ?
C5 C6 C7A C6A -65.9(6) . . . . ?
C5 C6 C7A C2A 55.2(7) . . . . ?
C5 C4 C1 C2 0.0 . . . . ?
C5 C4 C1 C2A -33.6(4) . . . . ?
C5 C4 C1 C1A -73.3(5) . . . . ?
C5 C4 C1 C4A 160(3) . . . . ?
C5 C4 C1 C5A 62.5(4) . . . . ?
C5 C4 C1A C1 122.1(4) . . . . ?
C5 C4 C1A C2 76.6(5) . . . . ?
C5 C4 C1A C2A 32.9(6) . . . . ?
C5 C4 C1A C4A 139.3(9) . . . . ?
C5 C4 C4A C1 -26(4) . . . . ?
C5 C4 C4A C2 -12(2) . . . . ?
C5 C4 C4A C1A -67.0(15) . . . . ?
C5 C4 C4A C5A 51.5(13) . . . . ?
C5 C4 C5A C1 -128.16(19) . . . . ?
C5 C4 C5A C6A -49.9(5) . . . . ?
C5 C4 C5A C4A -146.3(8) . . . . ?
C5 C4A C5A C4 26.4(6) . . . . ?
C5 C4A C5A C1 -122.5(8) . . . . ?
C5 C4A C5A C6A -73.3(4) . . . . ?
C4 C5 C5A C1 39.3(3) . . . . ?
C4 C5 C5A C6A 138.7(4) . . . . ?
C4 C5 C5A C4A 15.2(4) . . . . ?
C4 C1 C2 C7 0.0 . . . . ?
C4 C1 C2 C6A 40.8(4) . . . . ?
C4 C1 C2 C7A 2.1(7) . . . . ?
C4 C1 C2 C2A -63.4(5) . . . . ?
C4 C1 C2 C1A -74.9(5) . . . . ?
C4 C1 C2 C4A 6.8(12) . . . . ?
C4 C1 C1A C2 122.49(14) . . . . ?
C4 C1 C1A C2A 112.2(4) . . . . ?
C4 C1 C1A C4A -11.5(7) . . . . ?
C4 C1 C4A C5 -15(2) . . . . ?
C4 C1 C4A C2 -24(4) . . . . ?
C4 C1 C4A C1A 52(3) . . . . ?
C4 C1 C4A C5A -74(3) . . . . ?
C4 C1 C5A C5 -37.2(2) . . . . ?
C4 C1 C5A C6A -121.5(5) . . . . ?
C4 C1 C5A C4A 16.9(8) . . . . ?
C4 C1A C4A C5 -27.5(6) . . . . ?
C4 C1A C4A C1 -154.5(15) . . . . ?
C4 C1A C4A C2 -116.9(10) . . . . ?
C4 C1A C4A C5A -85.4(9) . . . . ?
C4 C4A C5A C5 -26.4(6) . . . . ?
C4 C4A C5A C1 -148.9(14) . . . . ?
C4 C4A C5A C6A -99.7(9) . . . . ?
C1 C4 C1A C2 -45.4(3) . . . . ?
C1 C4 C1A C2A -89.2(5) . . . . ?
C1 C4 C1A C4A 17.3(10) . . . . ?
C1 C4 C4A C5 26(4) . . . . ?
C1 C4 C4A C2 14(2) . . . . ?
C1 C4 C4A C1A -41(3) . . . . ?
C1 C4 C4A C5A 77(3) . . . . ?
C1 C4 C5A C5 128.16(19) . . . . ?
C1 C4 C5A C6A 78.3(5) . . . . ?
C1 C4 C5A C4A -18.1(8) . . . . ?
C1 C2 C6A C7 -130.3(3) . . . . ?
C1 C2 C6A C6 -88.1(4) . . . . ?
C1 C2 C6A C7A -138.9(5) . . . . ?
C1 C2 C6A C5A 7.4(4) . . . . ?
C1 C2 C7A S007 -170.9(5) . . . . ?
C1 C2 C7A C6 -3.5(12) . . . . ?
C1 C2 C7A C6A 54.8(7) . . . . ?
C1 C2 C7A C2A -82.1(7) . . . . ?
C1 C2 C2A C7 119.4(2) . . . . ?
C1 C2 C2A C7A 126.4(4) . . . . ?
C1 C2 C2A C1A -9.4(3) . . . . ?
C1 C2 C1A C4 44.2(3) . . . . ?
C1 C2 C1A C2A 166.3(5) . . . . ?
C1 C2 C1A C4A 24.3(4) . . . . ?
C1 C2A C1A C4 58.1(5) . . . . ?
C1 C2A C1A C2 -11.8(4) . . . . ?
C1 C2A C1A C4A 33.1(5) . . . . ?
C1 C1A C4A C5 126.9(9) . . . . ?
C1 C1A C4A C4 154.5(15) . . . . ?
C1 C1A C4A C2 37.6(6) . . . . ?
C1 C1A C4A C5A 69.1(8) . . . . ?
C1 C4A C5A C5 122.5(8) . . . . ?
C1 C4A C5A C4 148.9(14) . . . . ?
C1 C4A C5A C6A 49.2(7) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C2 C7 C6 C6A 67.9(4) . . . . ?
C2 C7 C6 C7A 126(13) . . . . ?
C2 C7 C6A C6 -125.89(18) . . . . ?
C2 C7 C6A C7A 69(4) . . . . ?
C2 C7 C6A C5A -48.2(6) . . . . ?
C2 C7 C2A C1 37.12(19) . . . . ?
C2 C7 C2A C7A -62(4) . . . . ?
C2 C7 C2A C1A 57.9(5) . . . . ?
C2 C1 C1A C4 -122.49(14) . . . . ?
C2 C1 C1A C2A -10.3(4) . . . . ?
C2 C1 C1A C4A -134.0(6) . . . . ?
C2 C1 C4A C5 9.9(17) . . . . ?
C2 C1 C4A C4 24(4) . . . . ?
C2 C1 C4A C1A 76.8(11) . . . . ?
C2 C1 C4A C5A -49.2(12) . . . . ?
C2 C1 C5A C5 92.5(4) . . . . ?
C2 C1 C5A C4 129.7(2) . . . . ?
C2 C1 C5A C6A 8.2(4) . . . . ?
C2 C1 C5A C4A 146.6(7) . . . . ?
C2 C6A C7A S007 -140.9(8) . . . . ?
C2 C6A C7A C6 119.2(6) . . . . ?
C2 C6A C7A C2A 39.2(4) . . . . ?
C2 C6A C5A C5 -95.8(4) . . . . ?
C2 C6A C5A C4 -59.5(6) . . . . ?
C2 C6A C5A C1 -6.4(3) . . . . ?
C2 C6A C5A C4A -28.3(3) . . . . ?
C2 C7A C2A C7 114(4) . . . . ?
C2 C7A C2A C1 33.9(3) . . . . ?
C2 C7A C2A C1A 51.4(4) . . . . ?
C2 C2A C1A C4 69.9(6) . . . . ?
C2 C2A C1A C1 11.8(4) . . . . ?
C2 C2A C1A C4A 45.0(5) . . . . ?
C2 C1A C4A C5 89.3(4) . . . . ?
C2 C1A C4A C4 116.9(10) . . . . ?
C2 C1A C4A C1 -37.6(6) . . . . ?
C2 C1A C4A C5A 31.5(4) . . . . ?
C2 C4A C5A C5 99.1(4) . . . . ?
C2 C4A C5A C4 125.5(9) . . . . ?
C2 C4A C5A C1 -23.3(5) . . . . ?
C2 C4A C5A C6A 25.8(3) . . . . ?
C6A C7 C6 C5 -67.9(4) . . . . ?
C6A C7 C6 C7A 58(12) . . . . ?
C6A C7 C2 C1 61.6(4) . . . . ?
C6A C7 C2 C7A -104(5) . . . . ?
C6A C7 C2 C2A 145.6(7) . . . . ?
C6A C7 C2 C1A 104.0(5) . . . . ?
C6A C7 C2 C4A 59.6(5) . . . . ?
C6A C7 C2A C1 -5.7(10) . . . . ?
C6A C7 C2A C2 -42.8(10) . . . . ?
C6A C7 C2A C7A -105(4) . . . . ?
C6A C7 C2A C1A 15.1(13) . . . . ?
C6A C6 C5 C4 -48.4(4) . . . . ?
C6A C6 C5 C4A -46.2(5) . . . . ?
C6A C6 C5 C5A -5.9(3) . . . . ?
C6A C6 C7A S007 -120.5(5) . . . . ?
C6A C6 C7A C2 69.2(7) . . . . ?
C6A C6 C7A C2A 121.15(18) . . . . ?
C6A C2 C7A S007 134.3(9) . . . . ?
C6A C2 C7A C6 -58.3(6) . . . . ?
C6A C2 C7A C2A -136.9(3) . . . . ?
C6A C2 C2A C7 25.6(5) . . . . ?
C6A C2 C2A C1 -93.9(4) . . . . ?
C6A C2 C2A C7A 32.6(3) . . . . ?
C6A C2 C2A C1A -103.3(4) . . . . ?
C6A C2 C1A C4 -27.5(6) . . . . ?
C6A C2 C1A C1 -71.7(6) . . . . ?
C6A C2 C1A C2A 94.6(6) . . . . ?
C6A C2 C1A C4A -47.4(5) . . . . ?
C6A C7A C2A C7 63(3) . . . . ?
C6A C7A C2A C1 -17.5(3) . . . . ?
C6A C7A C2A C2 -51.4(4) . . . . ?
C6A C7A C2A C1A 0.0 . . . . ?
C7A S007 C7 C6 163(5) . . . . ?
C7A S007 C7 C2 -23(5) . . . . ?
C7A S007 C7 C6A 81(5) . . . . ?
C7A S007 C7 C2A -81(5) . . . . ?
C7A C6 C5 C4 -1.7(6) . . . . ?
C7A C6 C5 C4A 0.4(7) . . . . ?
C7A C6 C5 C5A 40.8(6) . . . . ?
C7A C6 C6A C7 -1.9(4) . . . . ?
C7A C6 C6A C2 -40.2(4) . . . . ?
C7A C6 C6A C5A -121.01(19) . . . . ?
C7A C2 C6A C7 8.6(6) . . . . ?
C7A C2 C6A C6 50.9(6) . . . . ?
C7A C2 C6A C5A 146.3(3) . . . . ?
C7A C2 C2A C7 -7.0(5) . . . . ?
C7A C2 C2A C1 -126.4(4) . . . . ?
C7A C2 C2A C1A -135.8(3) . . . . ?
C7A C2 C1A C4 -80.3(7) . . . . ?
C7A C2 C1A C1 -124.5(6) . . . . ?
C7A C2 C1A C2A 41.8(4) . . . . ?
C7A C2 C1A C4A -100.2(6) . . . . ?
C7A C6A C5A C5 -67.5(4) . . . . ?
C7A C6A C5A C4 -31.3(5) . . . . ?
C7A C6A C5A C1 21.8(3) . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C7A C2A C1A C4 24.9(4) . . . . ?
C7A C2A C1A C1 -33.1(5) . . . . ?
C7A C2A C1A C2 -45.0(5) . . . . ?
C7A C2A C1A C4A 0.0 . . . . ?
C2A C7 C6 C5 54.4(4) . . . . ?
C2A C7 C6 C6A 122.3(6) . . . . ?
C2A C7 C6 C7A -180(100) . . . . ?
C2A C7 C2 C1 -84.0(5) . . . . ?
C2A C7 C2 C6A -145.6(7) . . . . ?
C2A C7 C2 C7A 110(5) . . . . ?
C2A C7 C2 C1A -41.6(4) . . . . ?
C2A C7 C2 C4A -86.0(5) . . . . ?
C2A C7 C6A C6 -92.8(8) . . . . ?
C2A C7 C6A C2 33.1(8) . . . . ?
C2A C7 C6A C7A 102(4) . . . . ?
C2A C7 C6A C5A -15.1(13) . . . . ?
C2A C1 C2 C7 63.4(5) . . . . ?
C2A C1 C2 C6A 104.2(6) . . . . ?
C2A C1 C2 C7A 65.5(7) . . . . ?
C2A C1 C2 C1A -11.5(4) . . . . ?
C2A C1 C2 C4A 70.3(13) . . . . ?
C2A C1 C1A C4 -112.2(4) . . . . ?
C2A C1 C1A C2 10.3(4) . . . . ?
C2A C1 C1A C4A -123.7(6) . . . . ?
C2A C1 C4A C5 -28.8(13) . . . . ?
C2A C1 C4A C4 -14(4) . . . . ?
C2A C1 C4A C2 -38.7(7) . . . . ?
C2A C1 C4A C1A 38.1(4) . . . . ?
C2A C1 C4A C5A -87.9(7) . . . . ?
C2A C1 C5A C5 57.0(5) . . . . ?
C2A C1 C5A C4 94.2(4) . . . . ?
C2A C1 C5A C6A -27.3(4) . . . . ?
C2A C1 C5A C4A 111.1(8) . . . . ?
C2A C2 C6A C7 -31.1(7) . . . . ?
C2A C2 C6A C6 11.1(7) . . . . ?
C2A C2 C6A C7A -39.7(4) . . . . ?
C2A C2 C6A C5A 106.6(5) . . . . ?
C2A C2 C7A S007 -88.8(10) . . . . ?
C2A C2 C7A C6 78.6(7) . . . . ?
C2A C2 C7A C6A 136.9(3) . . . . ?
C2A C2 C1A C4 -122.1(5) . . . . ?
C2A C2 C1A C1 -166.3(5) . . . . ?
C2A C2 C1A C4A -142.0(3) . . . . ?
C2A C1A C4A C5 57.9(3) . . . . ?
C2A C1A C4A C4 85.4(9) . . . . ?
C2A C1A C4A C1 -69.1(8) . . . . ?
C2A C1A C4A C2 -31.5(4) . . . . ?
C2A C1A C4A C5A 0.0 . . . . ?
C1A C4 C1 C2 73.3(5) . . . . ?
C1A C4 C1 C2A 39.7(3) . . . . ?
C1A C4 C1 C4A -127(3) . . . . ?
C1A C4 C1 C5A 135.8(7) . . . . ?
C1A C4 C4A C5 67.0(15) . . . . ?
C1A C4 C4A C1 41(3) . . . . ?
C1A C4 C4A C2 55.0(6) . . . . ?
C1A C4 C4A C5A 118.5(2) . . . . ?
C1A C4 C5A C5 99.7(4) . . . . ?
C1A C4 C5A C1 -28.4(5) . . . . ?
C1A C4 C5A C6A 49.9(7) . . . . ?
C1A C4 C5A C4A -46.6(6) . . . . ?
C1A C1 C2 C7 74.9(5) . . . . ?
C1A C1 C2 C6A 115.8(6) . . . . ?
C1A C1 C2 C7A 77.0(8) . . . . ?
C1A C1 C2 C2A 11.5(4) . . . . ?
C1A C1 C2 C4A 81.8(13) . . . . ?
C1A C1 C4A C5 -66.9(10) . . . . ?
C1A C1 C4A C4 -52(3) . . . . ?
C1A C1 C4A C2 -76.8(11) . . . . ?
C1A C1 C4A C5A -125.9(4) . . . . ?
C1A C1 C5A C5 16.4(9) . . . . ?
C1A C1 C5A C4 53.6(8) . . . . ?
C1A C1 C5A C6A -67.9(8) . . . . ?
C1A C1 C5A C4A 70.4(8) . . . . ?
C1A C2 C6A C7 -89.9(5) . . . . ?
C1A C2 C6A C6 -47.6(6) . . . . ?
C1A C2 C6A C7A -98.5(6) . . . . ?
C1A C2 C6A C5A 47.8(5) . . . . ?
C1A C2 C7A S007 -126.5(7) . . . . ?
C1A C2 C7A C6 40.9(10) . . . . ?
C1A C2 C7A C6A 99.3(5) . . . . ?
C1A C2 C7A C2A -37.7(4) . . . . ?
C1A C2 C2A C7 128.9(3) . . . . ?
C1A C2 C2A C1 9.4(3) . . . . ?
C1A C2 C2A C7A 135.8(3) . . . . ?
C1A C4A C5A C5 73.3(4) . . . . ?
C1A C4A C5A C4 99.7(9) . . . . ?
C1A C4A C5A C1 -49.2(7) . . . . ?
C1A C4A C5A C6A 0.0 . . . . ?
C4A C5 C4 C1 -8.7(15) . . . . ?
C4A C5 C4 C1A -49.5(14) . . . . ?
C4A C5 C4 C5A 50.3(15) . . . . ?
C4A C5 C5A C4 -15.2(4) . . . . ?
C4A C5 C5A C1 24.2(4) . . . . ?
C4A C5 C5A C6A 123.54(13) . . . . ?
C4A C4 C1 C2 -160(3) . . . . ?
C4A C4 C1 C2A 167(3) . . . . ?
C4A C4 C1 C1A 127(3) . . . . ?
C4A C4 C1 C5A -97(3) . . . . ?
C4A C4 C1A C1 -17.3(10) . . . . ?
C4A C4 C1A C2 -62.7(10) . . . . ?
C4A C4 C1A C2A -106.4(8) . . . . ?
C4A C4 C5A C5 146.3(8) . . . . ?
C4A C4 C5A C1 18.1(8) . . . . ?
C4A C4 C5A C6A 96.4(8) . . . . ?
C4A C1 C2 C7 -6.8(12) . . . . ?
C4A C1 C2 C6A 34.0(13) . . . . ?
C4A C1 C2 C7A -4.7(15) . . . . ?
C4A C1 C2 C2A -70.3(13) . . . . ?
C4A C1 C2 C1A -81.8(13) . . . . ?
C4A C1 C1A C4 11.5(7) . . . . ?
C4A C1 C1A C2 134.0(6) . . . . ?
C4A C1 C1A C2A 123.7(6) . . . . ?
C4A C1 C5A C5 -54.1(8) . . . . ?
C4A C1 C5A C4 -16.9(8) . . . . ?
C4A C1 C5A C6A -138.4(5) . . . . ?
C4A C2 C6A C7 -120.9(4) . . . . ?
C4A C2 C6A C6 -78.7(5) . . . . ?
C4A C2 C6A C7A -129.5(4) . . . . ?
C4A C2 C6A C5A 16.79(18) . . . . ?
C4A C2 C7A S007 -172.3(6) . . . . ?
C4A C2 C7A C6 -5.0(10) . . . . ?
C4A C2 C7A C6A 53.4(5) . . . . ?
C4A C2 C7A C2A -83.5(5) . . . . ?
C4A C2 C2A C7 103.9(3) . . . . ?
C4A C2 C2A C1 -15.6(3) . . . . ?
C4A C2 C2A C7A 110.8(4) . . . . ?
C4A C2 C2A C1A -25.0(2) . . . . ?
C4A C2 C1A C4 19.9(4) . . . . ?
C4A C2 C1A C1 -24.3(4) . . . . ?
C4A C2 C1A C2A 142.0(3) . . . . ?
C5A C5 C4 C1 -59.0(4) . . . . ?
C5A C5 C4 C1A -99.8(4) . . . . ?
C5A C5 C4 C4A -50.3(15) . . . . ?
C5A C4 C1 C2 -62.5(4) . . . . ?
C5A C4 C1 C2A -96.1(5) . . . . ?
C5A C4 C1 C1A -135.8(7) . . . . ?
C5A C4 C1 C4A 97(3) . . . . ?
C5A C4 C1A C1 42.3(7) . . . . ?
C5A C4 C1A C2 -3.1(7) . . . . ?
C5A C4 C1A C2A -46.9(7) . . . . ?
C5A C4 C1A C4A 59.6(7) . . . . ?
C5A C4 C4A C5 -51.5(13) . . . . ?
C5A C4 C4A C1 -77(3) . . . . ?
C5A C4 C4A C2 -63.5(9) . . . . ?
C5A C4 C4A C1A -118.5(2) . . . . ?
C5A C1 C2 C7 -47.1(3) . . . . ?
C5A C1 C2 C6A -6.3(3) . . . . ?
C5A C1 C2 C7A -45.0(8) . . . . ?
C5A C1 C2 C2A -110.5(6) . . . . ?
C5A C1 C2 C1A -122.0(6) . . . . ?
C5A C1 C2 C4A -40.2(11) . . . . ?
C5A C1 C1A C4 -42.0(6) . . . . ?
C5A C1 C1A C2 80.5(6) . . . . ?
C5A C1 C1A C2A 70.2(7) . . . . ?
C5A C1 C1A C4A -53.5(6) . . . . ?
C5A C1 C4A C5 59.1(7) . . . . ?
C5A C1 C4A C4 74(3) . . . . ?
C5A C1 C4A C2 49.2(12) . . . . ?
C5A C1 C4A C1A 125.9(4) . . . . ?
C5A C6A C7A S007 179.9(7) . . . . ?
C5A C6A C7A C6 80.1(4) . . . . ?
C5A C6A C7A C2 -39.2(4) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C9 Cl2 C9 Cl2 -0.004(2) 2_666 . . 2_666 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 638 252 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_yy_sq
_database_code_depnum_ccdc_archive 'CCDC 2292925'
loop_
_audit_author_name
_audit_author_address
jiqiangfan
;Anhui University
China
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H90 Pd9 S18, 2(C H2 Cl2)'
_chemical_formula_sum            'C110 H94 Cl4 Pd9 S18'
_chemical_formula_weight         3092.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4893(15)
_cell_length_b                   17.1391(16)
_cell_length_c                   27.979(3)
_cell_angle_alpha                73.147(4)
_cell_angle_beta                 85.831(5)
_cell_angle_gamma                88.799(5)
_cell_volume                     7089.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      53.61
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            67310
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.503
_diffrn_reflns_theta_min         1.241
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15040
_reflns_number_total             25851
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.200
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.00041(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1223
_refine_ls_number_reflns         25851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1539P)²+79.0054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.3172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C01J) = Uanis(C02D) = Uanis(C041) = Uanis(C04F) = Uanis(C04B) =
Uanis(C043) = Uanis(C04G)
3.a Secondary CH2 refined with riding coordinates:
 C02B(H02B,H02D), C03V(H03B,H03H)
3.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C011(H011), C013(H013), C017(H017), C018(H018), C019(H019),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I),
 C01J(H01J), C01K(H01K), C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01U(H01U), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C026(H026), C028(H028),
 C029(H029), C02A(H02A), C02C(H02C), C02F(H02F), C02G(H02G), C02H(H02H),
 C02J(H02J), C02K(H02K), C02L(H02L), C02N(H02N), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033),
 C035(H035), C036(H036), C038(H038), C039(H039), C03A(H03A), C03C(H03C),
 C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G), C03I(H03I), C03J(H03J),
 C03K(H03K), C03M(H03M), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R),
 C03S(H03S), C03T(H03T), C03U(H03U), C03W(H03W), C03Y(H03Y), C03Z(H03Z),
 C040(H040), C042(H042), C044(H044), C045(H045), C048(H048), C04A(H04A),
 C04C(H04C), C043(H043), C04G(H04G), C041(H041), C04F(H04F), C04B(H04B)
3.c Fitted hexagon refined as free rotating group:
 C043(C04G,C02D,C041,C04F,C04B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.87987(7) 0.54870(7) 0.17163(4) 0.0464(3) Uani 1 1 d . . . . .
Pd02 Pd 0.88969(7) 0.50224(7) 0.29883(4) 0.0486(3) Uani 1 1 d . . . . .
Pd03 Pd 0.66142(7) 0.93618(7) 0.15657(4) 0.0479(3) Uani 1 1 d . . . . .
Pd04 Pd 0.73270(7) 0.81208(7) 0.08602(4) 0.0475(3) Uani 1 1 d . . . . .
Pd05 Pd 0.82280(7) 0.65910(7) 0.07321(4) 0.0462(3) Uani 1 1 d . . . . .
Pd06 Pd 0.86553(7) 0.52294(7) 0.40733(4) 0.0496(3) Uani 1 1 d . . . . .
Pd07 Pd 0.77474(7) 0.67677(7) 0.41506(4) 0.0490(3) Uani 1 1 d . . . . .
Pd08 Pd 0.67570(8) 0.85563(7) 0.35299(4) 0.0508(3) Uani 1 1 d . . . . .
Pd09 Pd 0.62254(7) 0.97880(7) 0.25421(4) 0.0504(3) Uani 1 1 d . . . . .
S00A S 0.8589(2) 0.7963(2) 0.03844(14) 0.0495(9) Uani 1 1 d . . . . .
S00B S 0.9599(2) 0.6130(2) 0.09751(14) 0.0499(9) Uani 1 1 d . . . . .
S00C S 0.6148(2) 0.8187(2) 0.14053(15) 0.0521(9) Uani 1 1 d . . . . .
S00D S 0.7933(2) 0.9008(2) 0.12384(14) 0.0499(9) Uani 1 1 d . . . . .
S00E S 0.7890(2) 0.4909(2) 0.24273(14) 0.0517(9) Uani 1 1 d . . . . .
S00F S 0.7344(2) 0.5394(2) 0.44999(14) 0.0507(9) Uani 1 1 d . . . . .
S00G S 0.8159(2) 0.4257(2) 0.37214(14) 0.0502(9) Uani 1 1 d . . . . .
S00H S 0.5298(2) 0.9597(3) 0.19602(15) 0.0534(9) Uani 1 1 d . . . . .
S00I S 0.9563(2) 0.5914(3) 0.22743(14) 0.0540(9) Uani 1 1 d . . . . .
S00J S 0.7055(3) 1.0470(2) 0.18201(15) 0.0524(9) Uani 1 1 d . . . . .
S00K S 0.6429(2) 0.7168(2) 0.38057(15) 0.0533(9) Uani 1 1 d . . . . .
S00L S 0.9090(2) 0.6236(3) 0.44209(15) 0.0548(9) Uani 1 1 d . . . . .
S00M S 0.7873(2) 0.5224(2) 0.11536(14) 0.0518(9) Uani 1 1 d . . . . .
S00N S 0.6825(2) 0.7082(3) 0.05566(16) 0.0550(9) Uani 1 1 d . . . . .
S00O S 0.7191(3) 0.9899(2) 0.31263(15) 0.0573(10) Uani 1 1 d . . . . .
S00P S 0.8149(3) 0.8114(3) 0.37390(15) 0.0581(10) Uani 1 1 d . . . . .
S00Q S 0.5408(3) 0.9040(3) 0.32609(15) 0.0582(10) Uani 1 1 d . . . . .
S00R S 0.9887(2) 0.5184(3) 0.35505(15) 0.0575(10) Uani 1 1 d . . . . .
Cl Cl 0.2124(5) 0.8833(6) 0.2216(3) 0.148(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2992(7) 0.9904(7) 0.2615(4) 0.167(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8824(7) 0.7679(7) 0.2470(4) 0.163(3) Uani 1 1 d . . . . .
C00W C 0.6659(11) 0.5172(10) 0.3481(6) 0.059(4) Uani 1 1 d . . . . .
H00W H 0.697764 0.563992 0.348124 0.071 Uiso 1 1 calc R U . . .
C00X C 0.7052(10) 0.4402(9) 0.3593(5) 0.052(4) Uani 1 1 d . . . . .
Cl3 Cl 0.7321(12) 0.7004(11) 0.2377(6) 0.269(7) Uani 1 1 d . . . . .
C00Z C 0.8338(10) 0.9892(11) 0.0763(5) 0.057(4) Uani 1 1 d . . . . .
C011 C 0.6238(13) 0.6200(11) 0.1514(7) 0.073(5) Uani 1 1 d . . . . .
H011 H 0.678911 0.629408 0.161491 0.087 Uiso 1 1 calc R U . . .
C012 C 0.8254(9) 0.8259(9) -0.0239(6) 0.052(4) Uani 1 1 d . . . . .
C013 C 0.5802(11) 0.5239(11) 0.3370(6) 0.059(4) Uani 1 1 d . . . . .
H013 H 0.552549 0.575597 0.329316 0.071 Uiso 1 1 calc R U . . .
C014 C 0.5226(9) 0.8455(9) 0.1069(6) 0.055(4) Uani 1 1 d . . . . .
C015 C 0.9925(11) 0.6876(10) 0.4059(6) 0.063(4) Uani 1 1 d . . . . .
C016 C 1.0219(8) 0.6873(9) 0.1087(5) 0.047(3) Uani 1 1 d . . . . .
C017 C 1.0366(13) 0.8075(11) 0.1376(7) 0.072(5) Uani 1 1 d . . . . .
H017 H 1.009557 0.848012 0.150642 0.086 Uiso 1 1 calc R U . . .
C018 C 0.7865(11) 1.0525(11) 0.0530(7) 0.070(5) Uani 1 1 d . . . . .
H018 H 0.725686 1.050925 0.060633 0.084 Uiso 1 1 calc R U . . .
C019 C 0.9870(11) 0.7475(11) 0.1285(6) 0.064(4) Uani 1 1 d . . . . .
H019 H 0.926267 0.747619 0.136172 0.077 Uiso 1 1 calc R U . . .
C01A C 0.5594(10) 0.6949(10) 0.4283(6) 0.056(4) Uani 1 1 d . . . . .
C01B C 0.4869(10) 0.8211(10) 0.3153(6) 0.060(4) Uani 1 1 d . . . . .
C01C C 0.8563(11) 0.9673(11) 0.2184(6) 0.066(4) Uani 1 1 d . . . . .
H01C H 0.821939 0.921826 0.236919 0.079 Uiso 1 1 calc R U . . .
C01D C 0.9985(12) 0.7135(11) 0.3540(6) 0.068(5) Uani 1 1 d . . . . .
H01D H 0.957612 0.694760 0.336129 0.081 Uiso 1 1 calc R U . . .
C01E C 0.8694(12) 0.4853(11) 0.0335(7) 0.070(5) Uani 1 1 d . . . . .
H01E H 0.853144 0.537973 0.013898 0.084 Uiso 1 1 calc R U . . .
C01F C 0.7073(15) 1.0594(12) 0.3886(8) 0.084(6) Uani 1 1 d . . . . .
H01F H 0.759256 1.030577 0.398404 0.101 Uiso 1 1 calc R U . . .
C01G C 0.4976(10) 1.0580(11) 0.1592(8) 0.071(5) Uani 1 1 d . . . . .
C01H C 0.5711(13) 0.3818(13) 0.3476(8) 0.082(6) Uani 1 1 d . . . . .
H01H H 0.537844 0.336441 0.346599 0.099 Uiso 1 1 calc R U . . .
C01I C 0.4415(10) 0.8318(12) 0.1342(7) 0.070(5) Uani 1 1 d . . . . .
H01I H 0.438873 0.808488 0.169472 0.083 Uiso 1 1 calc R U . . .
C01J C 1.1103(16) 0.688(2) 0.0966(10) 0.146(5) Uani 1 1 d . . . . .
H01J H 1.135125 0.648287 0.081669 0.175 Uiso 1 1 calc R U . . .
C01K C 1.0507(12) 0.3851(12) 0.4244(6) 0.069(5) Uani 1 1 d . . . . .
H01K H 1.042262 0.416606 0.447280 0.083 Uiso 1 1 calc R U . . .
C01M C 0.9457(12) 0.9663(14) 0.2196(7) 0.078(5) Uani 1 1 d . . . . .
H01M H 0.972466 0.919282 0.240133 0.093 Uiso 1 1 calc R U . . .
C01N C 0.7803(16) 0.3874(12) 0.2452(7) 0.077(5) Uani 1 1 d . . . . .
C01O C 0.8483(11) 0.4606(10) 0.0847(6) 0.061(4) Uani 1 1 d . . . . .
C01P C 0.4718(15) 1.0660(13) 0.1118(9) 0.096(7) Uani 1 1 d . . . . .
H01P H 0.474552 1.019455 0.099803 0.115 Uiso 1 1 calc R U . . .
C01Q C 0.4104(12) 0.7905(13) 0.3445(8) 0.085(6) Uani 1 1 d . . . . .
H01Q H 0.389584 0.816229 0.368942 0.101 Uiso 1 1 calc R U . . .
C01R C 1.0548(11) 0.7096(12) 0.4325(7) 0.077(5) Uani 1 1 d . . . . .
H01R H 1.053425 0.688331 0.467949 0.092 Uiso 1 1 calc R U . . .
C01S C 0.6064(10) 0.6518(10) 0.1026(6) 0.058(4) Uani 1 1 d . . . . .
C01T C 0.8192(12) 1.0371(10) 0.1891(6) 0.062(4) Uani 1 1 d . . . . .
C01U C 0.9225(12) 0.9949(13) 0.0669(9) 0.093(7) Uani 1 1 d . . . . .
H01U H 0.958426 0.951477 0.083740 0.111 Uiso 1 1 calc R U . . .
C01V C 0.5630(15) 0.5743(14) 0.1869(9) 0.095(7) Uani 1 1 d . . . . .
H01V H 0.579408 0.547590 0.219729 0.113 Uiso 1 1 calc R U . . .
C01W C 0.6658(13) 1.0498(11) 0.3467(7) 0.070(5) Uani 1 1 d . . . . .
C01X C 0.8691(12) 1.1066(12) 0.1624(9) 0.088(6) Uani 1 1 d . . . . .
H01X H 0.843033 1.155648 0.143852 0.105 Uiso 1 1 calc R U . . .
C01Y C 1.1640(12) 0.7472(14) 0.1066(8) 0.089(7) Uani 1 1 d . . . . .
H01Y H 1.224816 0.746260 0.099244 0.107 Uiso 1 1 calc R U . . .
C01Z C 0.3664(13) 0.7293(14) 0.3402(11) 0.103(8) Uani 1 1 d . . . . .
H01Z H 0.314898 0.711428 0.360733 0.123 Uiso 1 1 calc R U . . .
C020 C 0.5188(13) 0.7862(12) 0.2795(7) 0.074(5) Uani 1 1 d . . . . .
H020 H 0.570224 0.805684 0.259347 0.089 Uiso 1 1 calc R U . . .
C021 C 0.5945(14) 1.0986(12) 0.3309(8) 0.079(5) Uani 1 1 d . . . . .
H021 H 0.570324 1.097719 0.300803 0.095 Uiso 1 1 calc R U . . .
C022 C 0.7609(15) 0.4876(16) 0.6168(7) 0.094(7) Uani 1 1 d . . . . .
H022 H 0.764968 0.476220 0.651843 0.113 Uiso 1 1 calc R U . . .
C023 C 0.8103(12) 0.4456(13) 0.5904(7) 0.077(5) Uani 1 1 d . . . . .
H023 H 0.848007 0.403688 0.607190 0.092 Uiso 1 1 calc R U . . .
C024 C 1.0642(12) 0.7671(12) 0.3277(7) 0.079(6) Uani 1 1 d . . . . .
H024 H 1.066918 0.787071 0.292191 0.095 Uiso 1 1 calc R U . . .
C025 C 1.0294(10) 0.4177(11) 0.3751(6) 0.062(4) Uani 1 1 d . . . . .
C026 C 0.8056(13) 0.4639(13) 0.5393(6) 0.075(5) Uani 1 1 d . . . . .
H026 H 0.842053 0.435865 0.520928 0.090 Uiso 1 1 calc R U . . .
C027 C 0.8379(13) 0.8521(10) 0.4206(7) 0.072(5) Uani 1 1 d . . . . .
C028 C 0.3969(14) 0.6901(15) 0.3043(10) 0.098(7) Uani 1 1 d . . . . .
H028 H 0.366646 0.644422 0.301092 0.118 Uiso 1 1 calc R U . . .
C029 C 0.8387(18) 0.3307(15) 0.2625(9) 0.106(8) Uani 1 1 d . . . . .
H029 H 0.887972 0.347004 0.275564 0.127 Uiso 1 1 calc R U . . .
C02A C 1.0476(15) 0.3722(14) 0.3430(7) 0.097(8) Uani 1 1 d . . . . .
H02A H 1.032716 0.392700 0.309285 0.117 Uiso 1 1 calc R U . . .
C02B C 0.8025(13) 0.7255(15) 0.2739(8) 0.088(6) Uani 1 1 d . . . . .
H02B H 0.772359 0.761001 0.292064 0.106 Uiso 1 1 calc R U . . .
H02D H 0.819617 0.675131 0.299159 0.106 Uiso 1 1 calc R U . . .
C02C C 1.0852(13) 0.3045(14) 0.4408(8) 0.084(6) Uani 1 1 d . . . . .
H02C H 1.095159 0.279418 0.474997 0.100 Uiso 1 1 calc R U . . .
C02F C 0.6573(12) 0.3706(12) 0.3598(8) 0.078(5) Uani 1 1 d . . . . .
H02F H 0.682859 0.317948 0.368161 0.094 Uiso 1 1 calc R U . . .
C02G C 0.6710(19) 1.1118(15) 0.4154(9) 0.103(8) Uani 1 1 d . . . . .
H02G H 0.696723 1.118013 0.443935 0.124 Uiso 1 1 calc R U . . .
C02H C 0.4709(14) 0.7183(13) 0.2736(8) 0.083(6) Uani 1 1 d . . . . .
H02H H 0.490256 0.692980 0.248736 0.099 Uiso 1 1 calc R U . . .
C02J C 0.5149(12) 0.6200(12) 0.4387(7) 0.079(5) Uani 1 1 d . . . . .
H02J H 0.529861 0.583483 0.419574 0.094 Uiso 1 1 calc R U . . .
C02K C 0.5585(17) 1.1479(14) 0.3576(9) 0.098(7) Uani 1 1 d . . . . .
H02K H 0.507309 1.177406 0.347025 0.117 Uiso 1 1 calc R U . . .
C02L C 0.8018(14) 0.9036(13) -0.0433(7) 0.085(6) Uani 1 1 d . . . . .
H02L H 0.798551 0.938735 -0.022512 0.102 Uiso 1 1 calc R U . . .
C02M C 0.7499(11) 0.5210(11) 0.5147(5) 0.057(4) Uani 1 1 d . . . . .
C02N C 0.9148(15) 0.4326(14) 0.0109(8) 0.092(7) Uani 1 1 d . . . . .
H02N H 0.929460 0.449481 -0.024100 0.110 Uiso 1 1 calc R U . . .
C02O C 0.8310(13) 0.7746(13) -0.0535(6) 0.073(5) Uani 1 1 d . . . . .
H02O H 0.846325 0.719122 -0.039281 0.087 Uiso 1 1 calc R U . . .
C02P C 0.4451(14) 0.9056(14) 0.0330(7) 0.087(6) Uani 1 1 d . . . . .
H02P H 0.446315 0.931820 -0.001994 0.105 Uiso 1 1 calc R U . . .
C02Q C 0.8218(12) 1.1197(14) 0.0186(8) 0.089(6) Uani 1 1 d . . . . .
H02Q H 0.786033 1.161963 0.000351 0.107 Uiso 1 1 calc R U . . .
C02R C 0.3675(13) 0.8512(15) 0.1108(9) 0.091(6) Uani 1 1 d . . . . .
H02R H 0.313722 0.838857 0.130034 0.109 Uiso 1 1 calc R U . . .
C02S C 0.5246(11) 0.8846(12) 0.0564(6) 0.071(5) Uani 1 1 d . . . . .
H02S H 0.578386 0.897535 0.037322 0.086 Uiso 1 1 calc R U . . .
C02T C 0.5351(14) 0.4561(15) 0.3372(8) 0.089(6) Uani 1 1 d . . . . .
H02T H 0.476095 0.461817 0.329694 0.107 Uiso 1 1 calc R U . . .
C02U C 0.9592(13) 1.0637(14) 0.0330(9) 0.100(8) Uani 1 1 d . . . . .
H02U H 1.020110 1.066853 0.025745 0.120 Uiso 1 1 calc R U . . .
C02W C 0.5936(18) 1.1555(15) 0.3980(11) 0.103(8) Uani 1 1 d . . . . .
H02W H 0.567093 1.190432 0.415670 0.123 Uiso 1 1 calc R U . . .
C02X C 0.4503(13) 0.5999(15) 0.4764(9) 0.092(7) Uani 1 1 d . . . . .
H02X H 0.421729 0.548825 0.484082 0.111 Uiso 1 1 calc R U . . .
C02Z C 0.5352(17) 0.7478(14) 0.4546(8) 0.111(9) Uani 1 1 d . . . . .
H02Z H 0.565322 0.797896 0.447966 0.133 Uiso 1 1 calc R U . . .
C030 C 0.7055(16) 0.5463(17) 0.5924(8) 0.105(8) Uani 1 1 d . . . . .
H030 H 0.670708 0.575718 0.610707 0.126 Uiso 1 1 calc R U . . .
C031 C 1.1219(13) 0.7654(13) 0.4055(8) 0.088(6) Uani 1 1 d . . . . .
H031 H 1.162695 0.784182 0.423435 0.106 Uiso 1 1 calc R U . . .
C032 C 0.6995(16) 0.5634(14) 0.5409(7) 0.096(7) Uani 1 1 d . . . . .
H032 H 0.660827 0.604250 0.524031 0.115 Uiso 1 1 calc R U . . .
C033 C 0.8787(17) 0.3853(13) 0.1123(8) 0.100(8) Uani 1 1 d . . . . .
H033 H 0.869814 0.367182 0.147752 0.120 Uiso 1 1 calc R U . . .
C035 C 1.1266(13) 0.8084(12) 0.1276(8) 0.078(5) Uani 1 1 d . . . . .
H035 H 1.161713 0.848070 0.134477 0.094 Uiso 1 1 calc R U . . .
C036 C 0.9096(14) 1.1248(12) 0.0110(8) 0.091(7) Uani 1 1 d . . . . .
H036 H 0.935348 1.173260 -0.010582 0.109 Uiso 1 1 calc R U . . .
C038 C 0.9371(15) 0.3602(14) 0.0378(9) 0.091(7) Uani 1 1 d . . . . .
H038 H 0.964514 0.323202 0.021922 0.109 Uiso 1 1 calc R U . . .
C039 C 0.9959(11) 1.0290(16) 0.1930(10) 0.103(8) Uani 1 1 d . . . . .
H039 H 1.057075 1.024585 0.193778 0.124 Uiso 1 1 calc R U . . .
C03A C 0.8152(18) 0.8010(17) -0.1023(8) 0.110(9) Uani 1 1 d . . . . .
H03A H 0.823704 0.765293 -0.122602 0.133 Uiso 1 1 calc R U . . .
C03C C 0.9601(14) 1.0985(15) 0.1650(10) 0.104(8) Uani 1 1 d . . . . .
H03C H 0.996575 1.142523 0.146706 0.125 Uiso 1 1 calc R U . . .
C03D C 0.7874(14) 0.8778(19) -0.1226(8) 0.102(8) Uani 1 1 d . . . . .
H03D H 0.771467 0.894492 -0.156247 0.123 Uiso 1 1 calc R U . . .
C03E C 0.7779(18) 0.8641(13) 0.4601(8) 0.094(7) Uani 1 1 d . . . . .
H03E H 0.719945 0.846088 0.461557 0.113 Uiso 1 1 calc R U . . .
C03F C 0.4869(17) 1.1214(15) 0.1784(12) 0.121(9) Uani 1 1 d . . . . .
H03F H 0.502816 1.117901 0.211098 0.146 Uiso 1 1 calc R U . . .
C03G C 0.3672(13) 0.8885(16) 0.0601(10) 0.104(8) Uani 1 1 d . . . . .
H03G H 0.314326 0.901933 0.044390 0.125 Uiso 1 1 calc R U . . .
C03I C 1.1272(13) 0.7909(14) 0.3556(8) 0.086(6) Uani 1 1 d . . . . .
H03I H 1.173585 0.825545 0.338394 0.103 Uiso 1 1 calc R U . . .
C03J C 0.4263(15) 0.6561(15) 0.5038(9) 0.101(7) Uani 1 1 d . . . . .
H03J H 0.382706 0.641658 0.530525 0.121 Uiso 1 1 calc R U . . .
C03K C 0.4421(17) 1.1389(18) 0.0809(10) 0.111(9) Uani 1 1 d . . . . .
H03K H 0.431918 1.144996 0.046893 0.133 Uiso 1 1 calc R U . . .
C03M C 0.7818(15) 0.9347(15) -0.0931(9) 0.101(8) Uani 1 1 d . . . . .
H03M H 0.765502 0.990025 -0.106873 0.122 Uiso 1 1 calc R U . . .
C03O C 0.834(3) 0.2469(14) 0.2632(11) 0.134(12) Uani 1 1 d . . . . .
H03O H 0.879617 0.209227 0.274236 0.161 Uiso 1 1 calc R U . . .
C03P C 1.1026(19) 0.266(2) 0.4065(11) 0.135(12) Uani 1 1 d . . . . .
H03P H 1.127665 0.213533 0.416759 0.162 Uiso 1 1 calc R U . . .
C03Q C 0.5231(15) 0.6443(17) 0.0893(10) 0.113(8) Uani 1 1 d . . . . .
H03Q H 0.507610 0.665689 0.055709 0.136 Uiso 1 1 calc R U . . .
C03R C 0.922(2) 0.3384(15) 0.0863(10) 0.124(10) Uani 1 1 d . . . . .
H03R H 0.941850 0.286512 0.104848 0.148 Uiso 1 1 calc R U . . .
C03S C 0.4284(18) 1.201(2) 0.1013(12) 0.121(9) Uani 1 1 d . . . . .
H03S H 0.402601 1.249633 0.082442 0.145 Uiso 1 1 calc R U . . .
C03T C 0.7065(18) 0.3610(18) 0.2272(10) 0.117(9) Uani 1 1 d . . . . .
H03T H 0.662926 0.400157 0.215152 0.140 Uiso 1 1 calc R U . . .
C03U C 0.4646(17) 0.7292(18) 0.4922(9) 0.122(10) Uani 1 1 d . . . . .
H03U H 0.445344 0.768217 0.508748 0.146 Uiso 1 1 calc R U . . .
C03V C 0.3088(16) 0.9197(18) 0.2288(10) 0.112(8) Uani 1 1 d . . . . .
H03B H 0.338234 0.945009 0.195442 0.135 Uiso 1 1 calc R U . . .
H03H H 0.345217 0.873898 0.246775 0.135 Uiso 1 1 calc R U . . .
C03W C 0.798(3) 0.8975(18) 0.4933(10) 0.147(15) Uani 1 1 d . . . . .
H03W H 0.754367 0.905621 0.516862 0.177 Uiso 1 1 calc R U . . .
C03Y C 0.4607(15) 0.602(2) 0.1293(13) 0.153(14) Uani 1 1 d . . . . .
H03Y H 0.402114 0.599375 0.121810 0.184 Uiso 1 1 calc R U . . .
C03Z C 0.941(3) 0.916(2) 0.4614(13) 0.173(18) Uani 1 1 d . . . . .
H03Z H 0.997650 0.933784 0.463556 0.208 Uiso 1 1 calc R U . . .
C040 C 0.450(2) 1.194(2) 0.1473(15) 0.167(15) Uani 1 1 d . . . . .
H040 H 0.441309 1.239664 0.160092 0.201 Uiso 1 1 calc R U . . .
C042 C 0.877(4) 0.921(2) 0.4958(13) 0.18(2) Uani 1 1 d . . . . .
H042 H 0.890164 0.941842 0.522444 0.212 Uiso 1 1 calc R U . . .
C044 C 1.087(2) 0.297(2) 0.3582(12) 0.156(15) Uani 1 1 d . . . . .
H044 H 1.103023 0.267949 0.334812 0.187 Uiso 1 1 calc R U . . .
C045 C 0.763(3) 0.226(2) 0.2476(14) 0.157(18) Uani 1 1 d . . . . .
H045 H 0.755038 0.170463 0.250459 0.188 Uiso 1 1 calc R U . . .
C048 C 0.4819(19) 0.5673(19) 0.1755(13) 0.132(11) Uani 1 1 d . . . . .
H048 H 0.440031 0.537751 0.200318 0.158 Uiso 1 1 calc R U . . .
C04A C 0.9221(19) 0.8834(17) 0.4215(11) 0.129(11) Uani 1 1 d . . . . .
H04A H 0.965582 0.882785 0.395873 0.155 Uiso 1 1 calc R U . . .
C04C C 0.694(3) 0.283(2) 0.2259(13) 0.161(16) Uani 1 1 d . . . . .
H04C H 0.645055 0.267391 0.212351 0.193 Uiso 1 1 calc R U . . .
C043 C 1.2035(11) 0.6195(12) 0.2392(7) 0.146(5) Uani 1 1 d G . . . .
H043 H 1.237420 0.655327 0.250503 0.175 Uiso 1 1 calc R U . . .
C04G C 1.1139(11) 0.6271(12) 0.2410(7) 0.146(5) Uani 1 1 d G . . . .
H04G H 1.086555 0.667991 0.253467 0.175 Uiso 1 1 calc R U . . .
C02D C 1.0643(7) 0.5747(14) 0.2244(7) 0.146(5) Uani 1 1 d G . . . .
C041 C 1.1043(11) 0.5148(13) 0.2061(7) 0.146(5) Uani 1 1 d G . . . .
H041 H 1.070376 0.478989 0.194803 0.175 Uiso 1 1 calc R U . . .
C04F C 1.1939(11) 0.5073(12) 0.2043(7) 0.146(5) Uani 1 1 d G . . . .
H04F H 1.221240 0.466324 0.191838 0.175 Uiso 1 1 calc R U . . .
C04B C 1.2435(7) 0.5596(14) 0.2209(7) 0.146(5) Uani 1 1 d G . . . .
H04B H 1.304763 0.554492 0.219688 0.175 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 Pd05 3.0344(16) . ?
Pd01 S00B 2.326(4) . ?
Pd01 S00E 2.330(4) . ?
Pd01 S00I 2.312(4) . ?
Pd01 S00M 2.346(4) . ?
Pd02 Pd06 3.1521(16) . ?
Pd02 S00E 2.340(4) . ?
Pd02 S00G 2.323(4) . ?
Pd02 S00I 2.321(4) . ?
Pd02 S00R 2.350(4) . ?
Pd03 Pd09 3.0431(16) . ?
Pd03 S00C 2.326(4) . ?
Pd03 S00D 2.319(4) . ?
Pd03 S00H 2.332(4) . ?
Pd03 S00J 2.344(4) . ?
Pd04 Pd05 3.0447(16) . ?
Pd04 S00A 2.340(4) . ?
Pd04 S00C 2.315(4) . ?
Pd04 S00D 2.334(4) . ?
Pd04 S00N 2.350(4) . ?
Pd05 S00A 2.332(4) . ?
Pd05 S00B 2.329(4) . ?
Pd05 S00M 2.353(4) . ?
Pd05 S00N 2.348(4) . ?
Pd06 Pd07 3.0176(17) . ?
Pd06 S00F 2.335(4) . ?
Pd06 S00G 2.335(4) . ?
Pd06 S00L 2.344(4) . ?
Pd06 S00R 2.333(4) . ?
Pd07 S00F 2.351(4) . ?
Pd07 S00K 2.327(4) . ?
Pd07 S00L 2.341(4) . ?
Pd07 S00P 2.335(4) . ?
Pd08 Pd09 3.1060(17) . ?
Pd08 S00K 2.334(4) . ?
Pd08 S00O 2.339(4) . ?
Pd08 S00P 2.329(4) . ?
Pd08 S00Q 2.327(4) . ?
Pd09 S00H 2.343(4) . ?
Pd09 S00J 2.327(4) . ?
Pd09 S00O 2.344(5) . ?
Pd09 S00Q 2.344(4) . ?
S00A C012 1.783(17) . ?
S00B C016 1.723(15) . ?
S00C C014 1.748(17) . ?
S00D C00Z 1.790(15) . ?
S00E C01N 1.762(19) . ?
S00F C02M 1.778(15) . ?
S00G C00X 1.775(17) . ?
S00H C01G 1.784(17) . ?
S00I C02D 1.691(12) . ?
S00J C01T 1.786(19) . ?
S00K C01A 1.754(15) . ?
S00L C015 1.768(15) . ?
S00M C01O 1.766(17) . ?
S00N C01S 1.771(16) . ?
S00O C01W 1.750(18) . ?
S00P C027 1.710(17) . ?
S00Q C01B 1.771(17) . ?
S00R C025 1.770(19) . ?
Cl C03V 1.68(2) . ?
Cl1 C03V 1.71(2) . ?
Cl2 C02B 1.49(2) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.40(2) . ?
C00W C013 1.38(2) . ?
C00X C02F 1.41(2) . ?
Cl3 C02B 1.68(2) . ?
C00Z C018 1.33(2) . ?
C00Z C01U 1.38(2) . ?
C011 H011 0.9500 . ?
C011 C01S 1.36(2) . ?
C011 C01V 1.39(2) . ?
C012 C02L 1.34(2) . ?
C012 C02O 1.37(2) . ?
C013 H013 0.9500 . ?
C013 C02T 1.37(3) . ?
C014 C01I 1.41(2) . ?
C014 C02S 1.37(2) . ?
C015 C01D 1.39(2) . ?
C015 C01R 1.38(2) . ?
C016 C019 1.39(2) . ?
C016 C01J 1.39(3) . ?
C017 H017 0.9500 . ?
C017 C019 1.39(2) . ?
C017 C035 1.40(3) . ?
C018 H018 0.9500 . ?
C018 C02Q 1.36(3) . ?
C019 H019 0.9500 . ?
C01A C02J 1.41(2) . ?
C01A C02Z 1.35(2) . ?
C01B C01Q 1.41(2) . ?
C01B C020 1.37(2) . ?
C01C H01C 0.9500 . ?
C01C C01M 1.39(2) . ?
C01C C01T 1.38(2) . ?
C01D H01D 0.9500 . ?
C01D C024 1.40(2) . ?
C01E H01E 0.9500 . ?
C01E C01O 1.39(2) . ?
C01E C02N 1.40(2) . ?
C01F H01F 0.9500 . ?
C01F C01W 1.43(3) . ?
C01F C02G 1.41(3) . ?
C01G C01P 1.38(3) . ?
C01G C03F 1.35(3) . ?
C01H H01H 0.9500 . ?
C01H C02F 1.40(3) . ?
C01H C02T 1.34(3) . ?
C01I H01I 0.9500 . ?
C01I C02R 1.35(3) . ?
C01J H01J 0.9500 . ?
C01J C01Y 1.43(4) . ?
C01K H01K 0.9500 . ?
C01K C025 1.39(2) . ?
C01K C02C 1.43(3) . ?
C01M H01M 0.9500 . ?
C01M C039 1.34(3) . ?
C01N C029 1.32(3) . ?
C01N C03T 1.41(3) . ?
C01O C033 1.39(3) . ?
C01P H01P 0.9500 . ?
C01P C03K 1.39(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C01Z 1.30(3) . ?
C01R H01R 0.9500 . ?
C01R C031 1.44(2) . ?
C01S C03Q 1.39(3) . ?
C01T C01X 1.42(2) . ?
C01U H01U 0.9500 . ?
C01U C02U 1.38(3) . ?
C01V H01V 0.9500 . ?
C01V C048 1.33(4) . ?
C01W C021 1.39(3) . ?
C01X H01X 0.9500 . ?
C01X C03C 1.42(3) . ?
C01Y H01Y 0.9500 . ?
C01Y C035 1.44(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C028 1.41(3) . ?
C020 H020 0.9500 . ?
C020 C02H 1.45(3) . ?
C021 H021 0.9500 . ?
C021 C02K 1.37(3) . ?
C022 H022 0.9500 . ?
C022 C023 1.36(3) . ?
C022 C030 1.37(3) . ?
C023 H023 0.9500 . ?
C023 C026 1.38(2) . ?
C024 H024 0.9500 . ?
C024 C03I 1.43(3) . ?
C025 C02A 1.36(2) . ?
C026 H026 0.9500 . ?
C026 C02M 1.35(2) . ?
C027 C03E 1.45(3) . ?
C027 C04A 1.43(3) . ?
C028 H028 0.9500 . ?
C028 C02H 1.39(3) . ?
C029 H029 0.9500 . ?
C029 C03O 1.43(3) . ?
C02A H02A 0.9500 . ?
C02A C044 1.38(3) . ?
C02B H02B 0.9900 . ?
C02B H02D 0.9900 . ?
C02C H02C 0.9500 . ?
C02C C03P 1.32(3) . ?
C02F H02F 0.9500 . ?
C02G H02G 0.9500 . ?
C02G C02W 1.44(4) . ?
C02H H02H 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C02X 1.37(3) . ?
C02K H02K 0.9500 . ?
C02K C02W 1.33(3) . ?
C02L H02L 0.9500 . ?
C02L C03M 1.40(3) . ?
C02M C032 1.37(3) . ?
C02N H02N 0.9500 . ?
C02N C038 1.30(3) . ?
C02O H02O 0.9500 . ?
C02O C03A 1.35(3) . ?
C02P H02P 0.9500 . ?
C02P C02S 1.43(3) . ?
C02P C03G 1.37(3) . ?
C02Q H02Q 0.9500 . ?
C02Q C036 1.36(3) . ?
C02R H02R 0.9500 . ?
C02R C03G 1.38(3) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02U C036 1.31(3) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C03J 1.42(3) . ?
C02Z H02Z 0.9500 . ?
C02Z C03U 1.43(3) . ?
C030 H030 0.9500 . ?
C030 C032 1.40(3) . ?
C031 H031 0.9500 . ?
C031 C03I 1.33(3) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C03R 1.36(3) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C038 H038 0.9500 . ?
C038 C03R 1.31(3) . ?
C039 H039 0.9500 . ?
C039 C03C 1.35(3) . ?
C03A H03A 0.9500 . ?
C03A C03D 1.35(3) . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03D C03M 1.45(3) . ?
C03E H03E 0.9500 . ?
C03E C03W 1.28(3) . ?
C03F H03F 0.9500 . ?
C03F C040 1.43(4) . ?
C03G H03G 0.9500 . ?
C03I H03I 0.9500 . ?
C03J H03J 0.9500 . ?
C03J C03U 1.34(3) . ?
C03K H03K 0.9500 . ?
C03K C03S 1.35(4) . ?
C03M H03M 0.9500 . ?
C03O H03O 0.9500 . ?
C03O C045 1.31(5) . ?
C03P H03P 0.9500 . ?
C03P C044 1.34(4) . ?
C03Q H03Q 0.9500 . ?
C03Q C03Y 1.45(3) . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03S C040 1.33(4) . ?
C03T H03T 0.9500 . ?
C03T C04C 1.36(4) . ?
C03U H03U 0.9500 . ?
C03V H03B 0.9900 . ?
C03V H03H 0.9900 . ?
C03W H03W 0.9500 . ?
C03W C042 1.31(6) . ?
C03Y H03Y 0.9500 . ?
C03Y C048 1.32(4) . ?
C03Z H03Z 0.9500 . ?
C03Z C042 1.34(6) . ?
C03Z C04A 1.43(4) . ?
C040 H040 0.9500 . ?
C042 H042 0.9500 . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C045 C04C 1.47(5) . ?
C048 H048 0.9500 . ?
C04A H04A 0.9500 . ?
C04C H04C 0.9500 . ?
C043 H043 0.9500 . ?
C043 C04G 1.3900 . ?
C043 C04B 1.3900 . ?
C04G H04G 0.9500 . ?
C04G C02D 1.3900 . ?
C02D C041 1.3900 . ?
C041 H041 0.9500 . ?
C041 C04F 1.3900 . ?
C04F H04F 0.9500 . ?
C04F C04B 1.3900 . ?
C04B H04B 0.9500 . ?

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
S00B Pd01 Pd05 49.35(10) . . ?
S00B Pd01 S00E 174.86(15) . . ?
S00B Pd01 S00M 81.70(13) . . ?
S00E Pd01 Pd05 125.56(11) . . ?
S00E Pd01 S00M 95.03(14) . . ?
S00I Pd01 Pd05 124.69(11) . . ?
S00I Pd01 S00B 99.58(14) . . ?
S00I Pd01 S00E 83.03(14) . . ?
S00I Pd01 S00M 170.90(15) . . ?
S00M Pd01 Pd05 49.89(10) . . ?
S00E Pd02 Pd06 131.56(10) . . ?
S00E Pd02 S00R 177.93(16) . . ?
S00G Pd02 Pd06 47.58(10) . . ?
S00G Pd02 S00E 97.99(14) . . ?
S00G Pd02 S00R 82.35(14) . . ?
S00I Pd02 Pd06 127.87(11) . . ?
S00I Pd02 S00E 82.59(14) . . ?
S00I Pd02 S00G 173.62(15) . . ?
S00I Pd02 S00R 96.84(14) . . ?
S00R Pd02 Pd06 47.47(9) . . ?
S00C Pd03 Pd09 125.02(10) . . ?
S00C Pd03 S00H 94.70(14) . . ?
S00C Pd03 S00J 173.75(14) . . ?
S00D Pd03 Pd09 128.22(11) . . ?
S00D Pd03 S00C 82.79(13) . . ?
S00D Pd03 S00H 174.24(15) . . ?
S00D Pd03 S00J 99.60(14) . . ?
S00H Pd03 Pd09 49.56(10) . . ?
S00H Pd03 S00J 82.38(14) . . ?
S00J Pd03 Pd09 49.11(10) . . ?
S00A Pd04 Pd05 49.22(10) . . ?
S00A Pd04 S00N 82.35(13) . . ?
S00C Pd04 Pd05 127.15(11) . . ?
S00C Pd04 S00A 173.79(15) . . ?
S00C Pd04 S00D 82.69(13) . . ?
S00C Pd04 S00N 98.45(14) . . ?
S00D Pd04 Pd05 123.69(11) . . ?
S00D Pd04 S00A 95.66(13) . . ?
S00D Pd04 S00N 171.94(16) . . ?
S00N Pd04 Pd05 49.56(10) . . ?
Pd01 Pd05 Pd04 112.02(4) . . ?
S00A Pd05 Pd01 125.93(11) . . ?
S00A Pd05 Pd04 49.44(9) . . ?
S00A Pd05 S00M 174.89(14) . . ?
S00A Pd05 S00N 82.58(14) . . ?
S00B Pd05 Pd01 49.28(9) . . ?
S00B Pd05 Pd04 126.61(11) . . ?
S00B Pd05 S00A 97.10(13) . . ?
S00B Pd05 S00M 81.50(14) . . ?
S00B Pd05 S00N 174.81(14) . . ?
S00M Pd05 Pd01 49.68(10) . . ?
S00M Pd05 Pd04 127.82(10) . . ?
S00N Pd05 Pd01 127.03(11) . . ?
S00N Pd05 Pd04 49.64(10) . . ?
S00N Pd05 S00M 98.37(14) . . ?
Pd07 Pd06 Pd02 115.62(5) . . ?
S00F Pd06 Pd02 126.31(11) . . ?
S00F Pd06 Pd07 50.14(10) . . ?
S00F Pd06 S00G 96.30(13) . . ?
S00F Pd06 S00L 81.58(14) . . ?
S00G Pd06 Pd02 47.25(9) . . ?
S00G Pd06 Pd07 127.49(11) . . ?
S00G Pd06 S00L 177.33(15) . . ?
S00L Pd06 Pd02 133.06(10) . . ?
S00L Pd06 Pd07 49.86(11) . . ?
S00R Pd06 Pd02 47.93(11) . . ?
S00R Pd06 Pd07 125.05(12) . . ?
S00R Pd06 S00F 172.18(15) . . ?
S00R Pd06 S00G 82.46(14) . . ?
S00R Pd06 S00L 99.42(14) . . ?
S00F Pd07 Pd06 49.67(9) . . ?
S00K Pd07 Pd06 121.89(11) . . ?
S00K Pd07 S00F 94.58(14) . . ?
S00K Pd07 S00L 171.44(15) . . ?
S00K Pd07 S00P 83.81(15) . . ?
S00L Pd07 Pd06 49.94(11) . . ?
S00L Pd07 S00F 81.31(14) . . ?
S00P Pd07 Pd06 127.79(11) . . ?
S00P Pd07 S00F 175.29(15) . . ?
S00P Pd07 S00L 99.70(15) . . ?
S00K Pd08 Pd09 126.24(11) . . ?
S00K Pd08 S00O 169.93(14) . . ?
S00O Pd08 Pd09 48.51(11) . . ?
S00P Pd08 Pd09 127.34(11) . . ?
S00P Pd08 S00K 83.79(15) . . ?
S00P Pd08 S00O 93.92(15) . . ?
S00Q Pd08 Pd09 48.56(10) . . ?
S00Q Pd08 S00K 98.25(15) . . ?
S00Q Pd08 S00O 83.43(15) . . ?
S00Q Pd08 S00P 175.80(15) . . ?
Pd03 Pd09 Pd08 118.48(5) . . ?
S00H Pd09 Pd03 49.22(9) . . ?
S00H Pd09 Pd08 129.06(11) . . ?
S00H Pd09 S00O 176.42(15) . . ?
S00H Pd09 S00Q 96.62(15) . . ?
S00J Pd09 Pd03 49.58(10) . . ?
S00J Pd09 Pd08 130.76(11) . . ?
S00J Pd09 S00H 82.48(14) . . ?
S00J Pd09 S00O 97.78(14) . . ?
S00J Pd09 S00Q 177.15(15) . . ?
S00O Pd09 Pd03 128.57(11) . . ?
S00O Pd09 Pd08 48.39(10) . . ?
S00O Pd09 S00Q 82.95(15) . . ?
S00Q Pd09 Pd03 127.95(12) . . ?
S00Q Pd09 Pd08 48.08(11) . . ?
Pd05 S00A Pd04 81.34(12) . . ?
C012 S00A Pd04 103.0(5) . . ?
C012 S00A Pd05 107.0(5) . . ?
Pd01 S00B Pd05 81.37(12) . . ?
C016 S00B Pd01 107.7(5) . . ?
C016 S00B Pd05 113.0(5) . . ?
Pd04 S00C Pd03 94.74(14) . . ?
C014 S00C Pd03 106.7(5) . . ?
C014 S00C Pd04 109.4(5) . . ?
Pd03 S00D Pd04 94.42(13) . . ?
C00Z S00D Pd03 107.2(6) . . ?
C00Z S00D Pd04 109.2(6) . . ?
Pd01 S00E Pd02 94.46(14) . . ?
C01N S00E Pd01 105.1(6) . . ?
C01N S00E Pd02 108.6(8) . . ?
Pd06 S00F Pd07 80.19(12) . . ?
C02M S00F Pd06 109.5(6) . . ?
C02M S00F Pd07 103.4(6) . . ?
Pd02 S00G Pd06 85.17(13) . . ?
C00X S00G Pd02 104.0(5) . . ?
C00X S00G Pd06 112.1(5) . . ?
Pd03 S00H Pd09 81.22(13) . . ?
C01G S00H Pd03 104.1(6) . . ?
C01G S00H Pd09 107.6(7) . . ?
Pd01 S00I Pd02 95.46(15) . . ?
C02D S00I Pd01 115.6(8) . . ?
C02D S00I Pd02 110.6(7) . . ?
Pd09 S00J Pd03 81.31(12) . . ?
C01T S00J Pd03 107.6(5) . . ?
C01T S00J Pd09 113.1(6) . . ?
Pd07 S00K Pd08 95.32(15) . . ?
C01A S00K Pd07 109.4(6) . . ?
C01A S00K Pd08 111.8(6) . . ?
Pd07 S00L Pd06 80.21(13) . . ?
C015 S00L Pd06 114.0(6) . . ?
C015 S00L Pd07 109.4(6) . . ?
Pd01 S00M Pd05 80.43(12) . . ?
C01O S00M Pd01 105.0(6) . . ?
C01O S00M Pd05 107.5(6) . . ?
Pd05 S00N Pd04 80.80(13) . . ?
C01S S00N Pd04 105.9(5) . . ?
C01S S00N Pd05 109.9(6) . . ?
Pd08 S00O Pd09 83.10(14) . . ?
C01W S00O Pd08 105.9(6) . . ?
C01W S00O Pd09 105.4(7) . . ?
Pd08 S00P Pd07 95.26(15) . . ?
C027 S00P Pd07 104.9(6) . . ?
C027 S00P Pd08 105.7(7) . . ?
Pd08 S00Q Pd09 83.36(13) . . ?
C01B S00Q Pd08 106.5(6) . . ?
C01B S00Q Pd09 111.5(5) . . ?
Pd06 S00R Pd02 84.60(13) . . ?
C025 S00R Pd02 99.9(6) . . ?
C025 S00R Pd06 106.5(5) . . ?
C00X C00W H00W 120.6 . . ?
C013 C00W H00W 120.6 . . ?
C013 C00W C00X 118.8(16) . . ?
C00W C00X S00G 122.2(12) . . ?
C00W C00X C02F 120.4(17) . . ?
C02F C00X S00G 117.4(14) . . ?
C018 C00Z S00D 125.4(12) . . ?
C018 C00Z C01U 117.6(16) . . ?
C01U C00Z S00D 116.6(14) . . ?
C01S C011 H011 119.1 . . ?
C01S C011 C01V 122(2) . . ?
C01V C011 H011 119.1 . . ?
C02L C012 S00A 117.7(14) . . ?
C02L C012 C02O 119.7(17) . . ?
C02O C012 S00A 122.3(13) . . ?
C00W C013 H013 120.0 . . ?
C02T C013 C00W 120.0(17) . . ?
C02T C013 H013 120.0 . . ?
C01I C014 S00C 117.5(13) . . ?
C02S C014 S00C 124.0(12) . . ?
C02S C014 C01I 118.3(16) . . ?
C01D C015 S00L 123.6(14) . . ?
C01R C015 S00L 115.7(13) . . ?
C01R C015 C01D 120.6(16) . . ?
C019 C016 S00B 122.8(11) . . ?
C01J C016 S00B 118.3(19) . . ?
C01J C016 C019 119(2) . . ?
C019 C017 H017 120.0 . . ?
C019 C017 C035 120.0(19) . . ?
C035 C017 H017 120.0 . . ?
C00Z C018 H018 118.7 . . ?
C00Z C018 C02Q 122.6(16) . . ?
C02Q C018 H018 118.7 . . ?
C016 C019 C017 123.2(17) . . ?
C016 C019 H019 118.4 . . ?
C017 C019 H019 118.4 . . ?
C02J C01A S00K 118.3(12) . . ?
C02Z C01A S00K 122.4(14) . . ?
C02Z C01A C02J 119.3(16) . . ?
C01Q C01B S00Q 119.2(15) . . ?
C020 C01B S00Q 121.1(13) . . ?
C020 C01B C01Q 119.7(18) . . ?
C01M C01C H01C 121.4 . . ?
C01T C01C H01C 121.4 . . ?
C01T C01C C01M 117.3(18) . . ?
C015 C01D H01D 119.7 . . ?
C015 C01D C024 120.6(18) . . ?
C024 C01D H01D 119.7 . . ?
C01O C01E H01E 120.1 . . ?
C01O C01E C02N 119.8(18) . . ?
C02N C01E H01E 120.1 . . ?
C01W C01F H01F 120.1 . . ?
C02G C01F H01F 120.1 . . ?
C02G C01F C01W 120(2) . . ?
C01P C01G S00H 118.3(16) . . ?
C03F C01G S00H 122.0(19) . . ?
C03F C01G C01P 119.0(19) . . ?
C02F C01H H01H 119.8 . . ?
C02T C01H H01H 119.8 . . ?
C02T C01H C02F 120.5(19) . . ?
C014 C01I H01I 119.6 . . ?
C02R C01I C014 120.9(18) . . ?
C02R C01I H01I 119.6 . . ?
C016 C01J H01J 120.1 . . ?
C016 C01J C01Y 120(3) . . ?
C01Y C01J H01J 120.1 . . ?
C025 C01K H01K 119.8 . . ?
C025 C01K C02C 120.3(16) . . ?
C02C C01K H01K 119.8 . . ?
C01C C01M H01M 118.7 . . ?
C039 C01M C01C 122.6(19) . . ?
C039 C01M H01M 118.7 . . ?
C029 C01N S00E 125(2) . . ?
C029 C01N C03T 116(2) . . ?
C03T C01N S00E 119(2) . . ?
C01E C01O S00M 122.2(14) . . ?
C01E C01O C033 117.9(16) . . ?
C033 C01O S00M 119.8(13) . . ?
C01G C01P H01P 118.5 . . ?
C01G C01P C03K 123(2) . . ?
C03K C01P H01P 118.5 . . ?
C01B C01Q H01Q 117.9 . . ?
C01Z C01Q C01B 124(2) . . ?
C01Z C01Q H01Q 117.9 . . ?
C015 C01R H01R 120.7 . . ?
C015 C01R C031 118.6(18) . . ?
C031 C01R H01R 120.7 . . ?
C011 C01S S00N 123.5(13) . . ?
C011 C01S C03Q 118.5(18) . . ?
C03Q C01S S00N 117.9(16) . . ?
C01C C01T S00J 122.8(13) . . ?
C01C C01T C01X 122.2(18) . . ?
C01X C01T S00J 115.0(14) . . ?
C00Z C01U H01U 119.9 . . ?
C00Z C01U C02U 120.2(19) . . ?
C02U C01U H01U 119.9 . . ?
C011 C01V H01V 119.6 . . ?
C048 C01V C011 121(2) . . ?
C048 C01V H01V 119.6 . . ?
C01F C01W S00O 117.0(17) . . ?
C021 C01W S00O 124.0(15) . . ?
C021 C01W C01F 118.1(17) . . ?
C01T C01X H01X 122.0 . . ?
C01T C01X C03C 116(2) . . ?
C03C C01X H01X 122.0 . . ?
C01J C01Y H01Y 119.8 . . ?
C01J C01Y C035 120(2) . . ?
C035 C01Y H01Y 119.8 . . ?
C01Q C01Z H01Z 120.7 . . ?
C01Q C01Z C028 119(2) . . ?
C028 C01Z H01Z 120.7 . . ?
C01B C020 H020 121.3 . . ?
C01B C020 C02H 117.3(18) . . ?
C02H C020 H020 121.3 . . ?
C01W C021 H021 119.2 . . ?
C02K C021 C01W 122(2) . . ?
C02K C021 H021 119.2 . . ?
C023 C022 H022 120.2 . . ?
C023 C022 C030 119.6(19) . . ?
C030 C022 H022 120.2 . . ?
C022 C023 H023 120.1 . . ?
C022 C023 C026 120(2) . . ?
C026 C023 H023 120.1 . . ?
C01D C024 H024 120.9 . . ?
C01D C024 C03I 118.2(17) . . ?
C03I C024 H024 120.9 . . ?
C01K C025 S00R 119.8(13) . . ?
C02A C025 S00R 122.3(14) . . ?
C02A C025 C01K 117.6(17) . . ?
C023 C026 H026 119.3 . . ?
C02M C026 C023 121.4(19) . . ?
C02M C026 H026 119.3 . . ?
C03E C027 S00P 126.8(16) . . ?
C04A C027 S00P 120.3(18) . . ?
C04A C027 C03E 112.7(19) . . ?
C01Z C028 H028 120.0 . . ?
C02H C028 C01Z 120(2) . . ?
C02H C028 H028 120.0 . . ?
C01N C029 H029 117.1 . . ?
C01N C029 C03O 126(3) . . ?
C03O C029 H029 117.1 . . ?
C025 C02A H02A 119.2 . . ?
C025 C02A C044 122(2) . . ?
C044 C02A H02A 119.2 . . ?
Cl2 C02B Cl3 115.6(15) . . ?
Cl2 C02B H02B 108.4 . . ?
Cl2 C02B H02D 108.4 . . ?
Cl3 C02B H02B 108.4 . . ?
Cl3 C02B H02D 108.4 . . ?
H02B C02B H02D 107.4 . . ?
C01K C02C H02C 121.4 . . ?
C03P C02C C01K 117(2) . . ?
C03P C02C H02C 121.4 . . ?
C00X C02F H02F 121.1 . . ?
C01H C02F C00X 117.9(18) . . ?
C01H C02F H02F 121.1 . . ?
C01F C02G H02G 121.2 . . ?
C01F C02G C02W 118(2) . . ?
C02W C02G H02G 121.2 . . ?
C020 C02H H02H 120.0 . . ?
C028 C02H C020 120(2) . . ?
C028 C02H H02H 120.0 . . ?
C01A C02J H02J 119.9 . . ?
C02X C02J C01A 120.2(19) . . ?
C02X C02J H02J 119.9 . . ?
C021 C02K H02K 119.3 . . ?
C02W C02K C021 121(2) . . ?
C02W C02K H02K 119.3 . . ?
C012 C02L H02L 118.9 . . ?
C012 C02L C03M 122(2) . . ?
C03M C02L H02L 118.9 . . ?
C026 C02M S00F 122.7(13) . . ?
C026 C02M C032 119.3(16) . . ?
C032 C02M S00F 117.9(14) . . ?
C01E C02N H02N 119.9 . . ?
C038 C02N C01E 120(2) . . ?
C038 C02N H02N 119.9 . . ?
C012 C02O H02O 119.3 . . ?
C03A C02O C012 121(2) . . ?
C03A C02O H02O 119.3 . . ?
C02S C02P H02P 119.5 . . ?
C03G C02P H02P 119.5 . . ?
C03G C02P C02S 121.0(19) . . ?
C018 C02Q H02Q 120.8 . . ?
C036 C02Q C018 118.4(19) . . ?
C036 C02Q H02Q 120.8 . . ?
C01I C02R H02R 118.9 . . ?
C01I C02R C03G 122.2(19) . . ?
C03G C02R H02R 118.9 . . ?
C014 C02S C02P 119.3(17) . . ?
C014 C02S H02S 120.3 . . ?
C02P C02S H02S 120.3 . . ?
C013 C02T H02T 118.8 . . ?
C01H C02T C013 122(2) . . ?
C01H C02T H02T 118.8 . . ?
C01U C02U H02U 120.1 . . ?
C036 C02U C01U 119.8(19) . . ?
C036 C02U H02U 120.1 . . ?
C02G C02W H02W 119.4 . . ?
C02K C02W C02G 121(2) . . ?
C02K C02W H02W 119.4 . . ?
C02J C02X H02X 120.2 . . ?
C02J C02X C03J 120(2) . . ?
C03J C02X H02X 120.2 . . ?
C01A C02Z H02Z 119.5 . . ?
C01A C02Z C03U 121(2) . . ?
C03U C02Z H02Z 119.5 . . ?
C022 C030 H030 119.8 . . ?
C022 C030 C032 120(2) . . ?
C032 C030 H030 119.8 . . ?
C01R C031 H031 119.7 . . ?
C03I C031 C01R 121(2) . . ?
C03I C031 H031 119.7 . . ?
C02M C032 C030 120(2) . . ?
C02M C032 H032 120.2 . . ?
C030 C032 H032 120.2 . . ?
C01O C033 H033 121.4 . . ?
C03R C033 C01O 117(2) . . ?
C03R C033 H033 121.4 . . ?
C017 C035 C01Y 117.8(18) . . ?
C017 C035 H035 121.1 . . ?
C01Y C035 H035 121.1 . . ?
C02Q C036 H036 119.5 . . ?
C02U C036 C02Q 121.1(18) . . ?
C02U C036 H036 119.5 . . ?
C02N C038 H038 120.0 . . ?
C02N C038 C03R 120(2) . . ?
C03R C038 H038 120.0 . . ?
C01M C039 H039 119.7 . . ?
C01M C039 C03C 120.5(18) . . ?
C03C C039 H039 119.7 . . ?
C02O C03A H03A 119.7 . . ?
C02O C03A C03D 121(2) . . ?
C03D C03A H03A 119.7 . . ?
C01X C03C H03C 119.4 . . ?
C039 C03C C01X 121(2) . . ?
C039 C03C H03C 119.4 . . ?
C03A C03D H03D 120.0 . . ?
C03A C03D C03M 120(2) . . ?
C03M C03D H03D 120.0 . . ?
C027 C03E H03E 118.0 . . ?
C03W C03E C027 124(3) . . ?
C03W C03E H03E 118.0 . . ?
C01G C03F H03F 121.5 . . ?
C01G C03F C040 117(3) . . ?
C040 C03F H03F 121.5 . . ?
C02P C03G C02R 118.2(18) . . ?
C02P C03G H03G 120.9 . . ?
C02R C03G H03G 120.9 . . ?
C024 C03I H03I 119.5 . . ?
C031 C03I C024 121.1(19) . . ?
C031 C03I H03I 119.5 . . ?
C02X C03J H03J 119.7 . . ?
C03U C03J C02X 120.5(19) . . ?
C03U C03J H03J 119.7 . . ?
C01P C03K H03K 121.6 . . ?
C03S C03K C01P 117(3) . . ?
C03S C03K H03K 121.6 . . ?
C02L C03M C03D 116(2) . . ?
C02L C03M H03M 122.0 . . ?
C03D C03M H03M 122.0 . . ?
C029 C03O H03O 122.6 . . ?
C045 C03O C029 115(3) . . ?
C045 C03O H03O 122.6 . . ?
C02C C03P H03P 117.9 . . ?
C02C C03P C044 124(3) . . ?
C044 C03P H03P 117.9 . . ?
C01S C03Q H03Q 121.7 . . ?
C01S C03Q C03Y 117(2) . . ?
C03Y C03Q H03Q 121.7 . . ?
C033 C03R H03R 117.8 . . ?
C038 C03R C033 124(2) . . ?
C038 C03R H03R 117.8 . . ?
C03K C03S H03S 119.4 . . ?
C040 C03S C03K 121(3) . . ?
C040 C03S H03S 119.4 . . ?
C01N C03T H03T 117.8 . . ?
C04C C03T C01N 124(3) . . ?
C04C C03T H03T 117.8 . . ?
C02Z C03U H03U 120.4 . . ?
C03J C03U C02Z 119(2) . . ?
C03J C03U H03U 120.4 . . ?
Cl C03V Cl1 112.2(15) . . ?
Cl C03V H03B 109.2 . . ?
Cl C03V H03H 109.2 . . ?
Cl1 C03V H03B 109.2 . . ?
Cl1 C03V H03H 109.2 . . ?
H03B C03V H03H 107.9 . . ?
C03E C03W H03W 118.7 . . ?
C03E C03W C042 123(4) . . ?
C042 C03W H03W 118.7 . . ?
C03Q C03Y H03Y 118.6 . . ?
C048 C03Y C03Q 123(2) . . ?
C048 C03Y H03Y 118.6 . . ?
C042 C03Z H03Z 120.2 . . ?
C042 C03Z C04A 120(3) . . ?
C04A C03Z H03Z 120.2 . . ?
C03F C040 H040 118.8 . . ?
C03S C040 C03F 122(3) . . ?
C03S C040 H040 118.8 . . ?
C03W C042 C03Z 121(3) . . ?
C03W C042 H042 119.4 . . ?
C03Z C042 H042 119.4 . . ?
C02A C044 H044 120.6 . . ?
C03P C044 C02A 119(3) . . ?
C03P C044 H044 120.6 . . ?
C03O C045 H045 117.4 . . ?
C03O C045 C04C 125(3) . . ?
C04C C045 H045 117.4 . . ?
C01V C048 H048 120.5 . . ?
C03Y C048 C01V 119(2) . . ?
C03Y C048 H048 120.5 . . ?
C027 C04A C03Z 120(3) . . ?
C027 C04A H04A 120.2 . . ?
C03Z C04A H04A 120.2 . . ?
C03T C04C C045 114(3) . . ?
C03T C04C H04C 123.1 . . ?
C045 C04C H04C 123.1 . . ?
C04G C043 H043 120.0 . . ?
C04G C043 C04B 120.0 . . ?
C04B C043 H043 120.0 . . ?
C043 C04G H04G 120.0 . . ?
C043 C04G C02D 120.0 . . ?
C02D C04G H04G 120.0 . . ?
C04G C02D S00I 115.4(13) . . ?
C04G C02D C041 120.0 . . ?
C041 C02D S00I 124.6(13) . . ?
C02D C041 H041 120.0 . . ?
C02D C041 C04F 120.0 . . ?
C04F C041 H041 120.0 . . ?
C041 C04F H04F 120.0 . . ?
C04B C04F C041 120.0 . . ?
C04B C04F H04F 120.0 . . ?
C043 C04B H04B 120.0 . . ?
C04F C04B C043 120.0 . . ?
C04F C04B H04B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd01 S00B C016 C019 -54.2(14) . . . . ?
Pd01 S00B C016 C01J 126.9(16) . . . . ?
Pd01 S00E C01N C029 80.2(19) . . . . ?
Pd01 S00E C01N C03T -99.1(17) . . . . ?
Pd01 S00I C02D C04G 154.4(7) . . . . ?
Pd01 S00I C02D C041 -24.4(13) . . . . ?
Pd01 S00M C01O C01E -117.6(15) . . . . ?
Pd01 S00M C01O C033 60.6(18) . . . . ?
Pd02 S00E C01N C029 -20(2) . . . . ?
Pd02 S00E C01N C03T 160.7(15) . . . . ?
Pd02 S00G C00X C00W -61.5(12) . . . . ?
Pd02 S00G C00X C02F 117.3(12) . . . . ?
Pd02 S00I C02D C04G -98.6(9) . . . . ?
Pd02 S00I C02D C041 82.7(11) . . . . ?
Pd02 S00R C025 C01K -144.4(13) . . . . ?
Pd02 S00R C025 C02A 41.1(19) . . . . ?
Pd03 S00C C014 C01I -95.1(13) . . . . ?
Pd03 S00C C014 C02S 79.7(15) . . . . ?
Pd03 S00D C00Z C018 -20.2(18) . . . . ?
Pd03 S00D C00Z C01U 153.2(15) . . . . ?
Pd03 S00H C01G C01P 70.4(16) . . . . ?
Pd03 S00H C01G C03F -118.6(19) . . . . ?
Pd03 S00J C01T C01C -53.3(15) . . . . ?
Pd03 S00J C01T C01X 126.7(13) . . . . ?
Pd04 S00A C012 C02L 65.1(14) . . . . ?
Pd04 S00A C012 C02O -121.2(13) . . . . ?
Pd04 S00C C014 C01I 163.6(12) . . . . ?
Pd04 S00C C014 C02S -21.7(16) . . . . ?
Pd04 S00D C00Z C018 81.0(17) . . . . ?
Pd04 S00D C00Z C01U -105.6(16) . . . . ?
Pd04 S00N C01S C011 -52.8(16) . . . . ?
Pd04 S00N C01S C03Q 122.9(17) . . . . ?
Pd05 S00A C012 C02L 149.9(13) . . . . ?
Pd05 S00A C012 C02O -36.4(15) . . . . ?
Pd05 S00B C016 C019 33.7(15) . . . . ?
Pd05 S00B C016 C01J -145.1(15) . . . . ?
Pd05 S00M C01O C01E -33.1(17) . . . . ?
Pd05 S00M C01O C033 145.1(16) . . . . ?
Pd05 S00N C01S C011 33.0(16) . . . . ?
Pd05 S00N C01S C03Q -151.4(16) . . . . ?
Pd06 S00F C02M C026 -35.6(16) . . . . ?
Pd06 S00F C02M C032 148.2(16) . . . . ?
Pd06 S00G C00X C00W 29.0(13) . . . . ?
Pd06 S00G C00X C02F -152.3(12) . . . . ?
Pd06 S00L C015 C01D 37.2(18) . . . . ?
Pd06 S00L C015 C01R -141.2(14) . . . . ?
Pd06 S00R C025 C01K -57.2(15) . . . . ?
Pd06 S00R C025 C02A 128.3(17) . . . . ?
Pd07 S00F C02M C026 -119.7(15) . . . . ?
Pd07 S00F C02M C032 64.1(17) . . . . ?
Pd07 S00K C01A C02J -94.1(15) . . . . ?
Pd07 S00K C01A C02Z 87.4(19) . . . . ?
Pd07 S00L C015 C01D -50.5(17) . . . . ?
Pd07 S00L C015 C01R 131.2(14) . . . . ?
Pd07 S00P C027 C03E -64.2(19) . . . . ?
Pd07 S00P C027 C04A 120.0(19) . . . . ?
Pd08 S00K C01A C02J 161.6(13) . . . . ?
Pd08 S00K C01A C02Z -17(2) . . . . ?
Pd08 S00O C01W C01F 86.8(13) . . . . ?
Pd08 S00O C01W C021 -104.4(16) . . . . ?
Pd08 S00P C027 C03E 35.8(19) . . . . ?
Pd08 S00P C027 C04A -140.0(19) . . . . ?
Pd08 S00Q C01B C01Q 116.6(15) . . . . ?
Pd08 S00Q C01B C020 -62.9(16) . . . . ?
Pd09 S00H C01G C01P 155.5(15) . . . . ?
Pd09 S00H C01G C03F -34(2) . . . . ?
Pd09 S00J C01T C01C 34.6(16) . . . . ?
Pd09 S00J C01T C01X -145.4(13) . . . . ?
Pd09 S00O C01W C01F 173.8(12) . . . . ?
Pd09 S00O C01W C021 -17.3(17) . . . . ?
Pd09 S00Q C01B C01Q -154.2(14) . . . . ?
Pd09 S00Q C01B C020 26.3(17) . . . . ?
S00A C012 C02L C03M 174.3(17) . . . . ?
S00A C012 C02O C03A -172.0(18) . . . . ?
S00B C016 C019 C017 -180.0(13) . . . . ?
S00B C016 C01J C01Y -178.4(18) . . . . ?
S00C C014 C01I C02R 179.7(17) . . . . ?
S00C C014 C02S C02P -178.3(15) . . . . ?
S00D C00Z C018 C02Q 177.2(17) . . . . ?
S00D C00Z C01U C02U -176(2) . . . . ?
S00E C01N C029 C03O -178(2) . . . . ?
S00E C01N C03T C04C 178(2) . . . . ?
S00F C02M C032 C030 175.4(19) . . . . ?
S00G C00X C02F C01H -177.2(15) . . . . ?
S00H C01G C01P C03K 177.2(19) . . . . ?
S00H C01G C03F C040 -172(2) . . . . ?
S00I C02D C041 C04F 178.7(14) . . . . ?
S00J C01T C01X C03C -176.2(18) . . . . ?
S00K C01A C02J C02X 178.9(17) . . . . ?
S00K C01A C02Z C03U 178(2) . . . . ?
S00L C015 C01D C024 177.2(15) . . . . ?
S00L C015 C01R C031 -176.5(16) . . . . ?
S00M C01O C033 C03R 177(2) . . . . ?
S00N C01S C03Q C03Y -176(2) . . . . ?
S00O C01W C021 C02K -176.1(17) . . . . ?
S00P C027 C03E C03W -178(2) . . . . ?
S00P C027 C04A C03Z -179(2) . . . . ?
S00Q C01B C01Q C01Z -179(2) . . . . ?
S00Q C01B C020 C02H 179.5(14) . . . . ?
S00R C025 C02A C044 173(3) . . . . ?
C00W C00X C02F C01H 2(3) . . . . ?
C00W C013 C02T C01H 0(3) . . . . ?
C00X C00W C013 C02T 0(2) . . . . ?
C00Z C018 C02Q C036 -6(4) . . . . ?
C00Z C01U C02U C036 2(4) . . . . ?
C011 C01S C03Q C03Y 0(4) . . . . ?
C011 C01V C048 C03Y 3(5) . . . . ?
C012 C02L C03M C03D 0(3) . . . . ?
C012 C02O C03A C03D -5(4) . . . . ?
C013 C00W C00X S00G 178.0(11) . . . . ?
C013 C00W C00X C02F -1(2) . . . . ?
C014 C01I C02R C03G -3(4) . . . . ?
C015 C01D C024 C03I 3(3) . . . . ?
C015 C01R C031 C03I -5(3) . . . . ?
C016 C01J C01Y C035 -2(4) . . . . ?
C018 C00Z C01U C02U -2(3) . . . . ?
C018 C02Q C036 C02U 6(4) . . . . ?
C019 C016 C01J C01Y 3(3) . . . . ?
C019 C017 C035 C01Y 2(3) . . . . ?
C01A C02J C02X C03J 2(3) . . . . ?
C01A C02Z C03U C03J 5(4) . . . . ?
C01B C01Q C01Z C028 0(4) . . . . ?
C01B C020 C02H C028 -1(3) . . . . ?
C01C C01M C039 C03C 3(4) . . . . ?
C01C C01T C01X C03C 4(3) . . . . ?
C01D C015 C01R C031 5(3) . . . . ?
C01D C024 C03I C031 -2(3) . . . . ?
C01E C01O C033 C03R -5(3) . . . . ?
C01E C02N C038 C03R -4(4) . . . . ?
C01F C01W C021 C02K -7(3) . . . . ?
C01F C02G C02W C02K -1(3) . . . . ?
C01G C01P C03K C03S -8(4) . . . . ?
C01G C03F C040 C03S -1(5) . . . . ?
C01I C014 C02S C02P -4(3) . . . . ?
C01I C02R C03G C02P 0(4) . . . . ?
C01J C016 C019 C017 -1(3) . . . . ?
C01J C01Y C035 C017 0(3) . . . . ?
C01K C025 C02A C044 -1(4) . . . . ?
C01K C02C C03P C044 -2(5) . . . . ?
C01M C01C C01T S00J 178.0(14) . . . . ?
C01M C01C C01T C01X -2(3) . . . . ?
C01M C039 C03C C01X -1(4) . . . . ?
C01N C029 C03O C045 -4(4) . . . . ?
C01N C03T C04C C045 3(4) . . . . ?
C01O C01E C02N C038 0(3) . . . . ?
C01O C033 C03R C038 1(5) . . . . ?
C01P C01G C03F C040 -1(4) . . . . ?
C01P C03K C03S C040 6(5) . . . . ?
C01Q C01B C020 C02H 0(3) . . . . ?
C01Q C01Z C028 C02H -2(4) . . . . ?
C01R C015 C01D C024 -5(3) . . . . ?
C01R C031 C03I C024 3(4) . . . . ?
C01S C011 C01V C048 -7(3) . . . . ?
C01S C03Q C03Y C048 -4(5) . . . . ?
C01T C01C C01M C039 -1(3) . . . . ?
C01T C01X C03C C039 -2(4) . . . . ?
C01U C00Z C018 C02Q 4(3) . . . . ?
C01U C02U C036 C02Q -4(4) . . . . ?
C01V C011 C01S S00N -178.3(15) . . . . ?
C01V C011 C01S C03Q 6(3) . . . . ?
C01W C01F C02G C02W -2(3) . . . . ?
C01W C021 C02K C02W 5(4) . . . . ?
C01Z C028 C02H C020 2(3) . . . . ?
C020 C01B C01Q C01Z 0(3) . . . . ?
C021 C02K C02W C02G 0(4) . . . . ?
C022 C023 C026 C02M -3(3) . . . . ?
C022 C030 C032 C02M 0(4) . . . . ?
C023 C022 C030 C032 0(4) . . . . ?
C023 C026 C02M S00F -173.8(15) . . . . ?
C023 C026 C02M C032 2(3) . . . . ?
C025 C01K C02C C03P 6(3) . . . . ?
C025 C02A C044 C03P 4(5) . . . . ?
C026 C02M C032 C030 -1(3) . . . . ?
C027 C03E C03W C042 -3(5) . . . . ?
C029 C01N C03T C04C -1(4) . . . . ?
C029 C03O C045 C04C 6(5) . . . . ?
C02C C01K C025 S00R -178.7(15) . . . . ?
C02C C01K C025 C02A -4(3) . . . . ?
C02C C03P C044 C02A -3(6) . . . . ?
C02F C01H C02T C013 1(3) . . . . ?
C02G C01F C01W S00O 175.3(15) . . . . ?
C02G C01F C01W C021 6(3) . . . . ?
C02J C01A C02Z C03U -1(4) . . . . ?
C02J C02X C03J C03U 2(4) . . . . ?
C02L C012 C02O C03A 2(3) . . . . ?
C02N C01E C01O S00M -177.4(16) . . . . ?
C02N C01E C01O C033 4(3) . . . . ?
C02N C038 C03R C033 4(5) . . . . ?
C02O C012 C02L C03M 0(3) . . . . ?
C02O C03A C03D C03M 6(4) . . . . ?
C02S C014 C01I C02R 5(3) . . . . ?
C02S C02P C03G C02R 1(4) . . . . ?
C02T C01H C02F C00X -2(3) . . . . ?
C02X C03J C03U C02Z -5(4) . . . . ?
C02Z C01A C02J C02X -3(3) . . . . ?
C030 C022 C023 C026 2(3) . . . . ?
C035 C017 C019 C016 -1(3) . . . . ?
C03A C03D C03M C02L -3(4) . . . . ?
C03E C027 C04A C03Z 5(4) . . . . ?
C03E C03W C042 C03Z 4(6) . . . . ?
C03F C01G C01P C03K 6(4) . . . . ?
C03G C02P C02S C014 1(3) . . . . ?
C03K C03S C040 C03F -2(6) . . . . ?
C03O C045 C04C C03T -5(5) . . . . ?
C03Q C03Y C048 C01V 3(6) . . . . ?
C03T C01N C029 C03O 2(4) . . . . ?
C042 C03Z C04A C027 -4(5) . . . . ?
C04A C027 C03E C03W -2(4) . . . . ?
C04A C03Z C042 C03W -1(6) . . . . ?
C043 C04G C02D S00I -178.8(13) . . . . ?
C043 C04G C02D C041 0.0 . . . . ?
C04G C043 C04B C04F 0.0 . . . . ?
C04G C02D C041 C04F 0.0 . . . . ?
C02D C041 C04F C04B 0.0 . . . . ?
C041 C04F C04B C043 0.0 . . . . ?
C04B C043 C04G C02D 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
