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

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

data_lhd486_0m_a_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2010910'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H12 O5 Pt S4 V'
_chemical_formula_sum            'C8 H12 O5 Pt S4 V'
_chemical_formula_weight         562.45
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
V V 0.3005 0.5294 '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                   27.225(2)
_cell_length_b                   8.3989(8)
_cell_length_c                   15.7502(15)
_cell_angle_alpha                90
_cell_angle_beta                 122.160(3)
_cell_angle_gamma                90
_cell_volume                     3048.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5543
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.297
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.425
_shelx_estimated_absorpt_T_min   0.148
_exptl_absorpt_coefficient_mu    10.336
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.2560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0994 before and 0.0407 after correction. The Ratio of minimum to maximum transmission is 0.5203. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_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  0.0321
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11368
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.581
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3340
_reflns_number_total             3768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+2.4336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.43633(2) -0.14158(2) 0.65299(2) 0.00755(5) Uani 1 1 d . . . . .
V1 V 0.32393(3) -0.14402(6) 0.47212(4) 0.00748(12) Uani 1 1 d . . . . .
S1 S 0.42489(4) -0.40693(10) 0.68102(6) 0.01203(17) Uani 1 1 d . . . . .
S3 S 0.44648(4) 0.12369(10) 0.62319(6) 0.01297(18) Uani 1 1 d . . . . .
S2 S 0.47693(4) -0.22064(11) 0.56240(6) 0.01298(18) Uani 1 1 d . . . . .
S4 S 0.39453(4) -0.06742(11) 0.74285(6) 0.01232(17) Uani 1 1 d . . . . .
O3 O 0.35350(11) 0.0570(3) 0.44651(16) 0.0120(5) Uani 1 1 d . . . . .
O1 O 0.31806(11) -0.3445(3) 0.53379(17) 0.0122(5) Uani 1 1 d . . . . .
O2 O 0.36696(11) -0.2670(3) 0.42235(16) 0.0130(5) Uani 1 1 d . . . . .
O4 O 0.30497(10) -0.0197(3) 0.55964(15) 0.0112(5) Uani 1 1 d . . . . .
O5 O 0.26148(11) -0.1465(3) 0.37152(17) 0.0109(5) Uani 1 1 d . . . . .
C1 C 0.35289(15) -0.4408(4) 0.5996(2) 0.0099(6) Uani 1 1 d . . . . .
C6 C 0.39242(17) 0.3103(4) 0.4550(3) 0.0149(7) Uani 1 1 d . . . . .
H6A H 0.418360 0.385078 0.507849 0.022 Uiso 1 1 calc GR . . . .
H6B H 0.352944 0.353617 0.418006 0.022 Uiso 1 1 calc GR . . . .
H6C H 0.405815 0.294280 0.408884 0.022 Uiso 1 1 calc GR . . . .
C4 C 0.43265(16) -0.3495(4) 0.3763(2) 0.0140(7) Uani 1 1 d . . . . .
H4A H 0.433827 -0.264787 0.334664 0.021 Uiso 1 1 calc GR . . . .
H4B H 0.402445 -0.426645 0.333460 0.021 Uiso 1 1 calc GR . . . .
H4C H 0.470359 -0.403345 0.413075 0.021 Uiso 1 1 calc GR . . . .
C8 C 0.28681(15) 0.0429(4) 0.6867(2) 0.0142(7) Uani 1 1 d . . . . .
H8A H 0.309430 0.055691 0.759796 0.021 Uiso 1 1 calc GR . . . .
H8B H 0.255892 -0.035264 0.667713 0.021 Uiso 1 1 calc GR . . . .
H8C H 0.269645 0.145346 0.655007 0.021 Uiso 1 1 calc GR . . . .
C7 C 0.32570(15) -0.0139(4) 0.6527(2) 0.0096(6) Uani 1 1 d . . . . .
C2 C 0.32855(16) -0.5965(4) 0.6072(3) 0.0136(7) Uani 1 1 d . . . . .
H2A H 0.360248 -0.672536 0.645063 0.020 Uiso 1 1 calc GR . . . .
H2B H 0.301652 -0.638345 0.539774 0.020 Uiso 1 1 calc GR . . . .
H2C H 0.307830 -0.580348 0.641821 0.020 Uiso 1 1 calc GR . . . .
C5 C 0.39265(16) 0.1544(4) 0.5012(2) 0.0110(7) Uani 1 1 d . . . . .
C3 C 0.41939(15) -0.2789(4) 0.4494(2) 0.0090(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Pt1 3.1747(4) 2_656 ?
Pt1 V1 2.8635(6) . ?
Pt1 S1 2.3249(9) . ?
Pt1 S3 2.3236(8) . ?
Pt1 S2 2.3190(8) . ?
Pt1 S4 2.3239(8) . ?
V1 O3 2.002(2) . ?
V1 O1 1.992(2) . ?
V1 O2 2.008(2) . ?
V1 O4 2.003(2) . ?
V1 O5 1.592(2) . ?
S1 C1 1.700(4) . ?
S3 C5 1.706(3) . ?
S2 C3 1.701(3) . ?
S4 C7 1.702(4) . ?
O3 C5 1.253(4) . ?
O1 C1 1.258(4) . ?
O2 C3 1.257(4) . ?
O4 C7 1.260(4) . ?
C1 C2 1.499(5) . ?
C6 C5 1.496(4) . ?
C4 C3 1.500(4) . ?
C8 C7 1.497(4) . ?

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
V1 Pt1 Pt1 177.168(11) . 2_656 ?
S1 Pt1 Pt1 90.30(2) . 2_656 ?
S1 Pt1 V1 90.11(2) . . ?
S3 Pt1 Pt1 90.46(2) . 2_656 ?
S3 Pt1 V1 89.14(3) . . ?
S3 Pt1 S1 179.24(3) . . ?
S3 Pt1 S4 90.89(3) . . ?
S2 Pt1 Pt1 87.61(2) . 2_656 ?
S2 Pt1 V1 89.59(3) . . ?
S2 Pt1 S1 89.90(3) . . ?
S2 Pt1 S3 90.19(3) . . ?
S2 Pt1 S4 178.78(3) . . ?
S4 Pt1 Pt1 92.96(2) . 2_656 ?
S4 Pt1 V1 89.85(2) . . ?
S4 Pt1 S1 89.01(3) . . ?
O3 V1 Pt1 82.13(7) . . ?
O3 V1 O2 88.53(9) . . ?
O3 V1 O4 88.73(9) . . ?
O1 V1 Pt1 80.88(7) . . ?
O1 V1 O3 162.99(11) . . ?
O1 V1 O2 88.31(9) . . ?
O1 V1 O4 89.31(9) . . ?
O2 V1 Pt1 81.69(7) . . ?
O4 V1 Pt1 80.91(7) . . ?
O4 V1 O2 162.60(10) . . ?
O5 V1 Pt1 179.64(9) . . ?
O5 V1 O3 98.14(10) . . ?
O5 V1 O1 98.84(11) . . ?
O5 V1 O2 98.07(11) . . ?
O5 V1 O4 99.33(11) . . ?
C1 S1 Pt1 103.56(12) . . ?
C5 S3 Pt1 104.45(12) . . ?
C3 S2 Pt1 104.53(11) . . ?
C7 S4 Pt1 103.97(10) . . ?
C5 O3 V1 134.3(2) . . ?
C1 O1 V1 136.4(2) . . ?
C3 O2 V1 134.5(2) . . ?
C7 O4 V1 134.5(2) . . ?
O1 C1 S1 125.1(3) . . ?
O1 C1 C2 117.1(3) . . ?
C2 C1 S1 117.8(2) . . ?
O4 C7 S4 124.9(3) . . ?
O4 C7 C8 117.7(3) . . ?
C8 C7 S4 117.4(2) . . ?
O3 C5 S3 125.6(2) . . ?
O3 C5 C6 117.1(3) . . ?
C6 C5 S3 117.3(3) . . ?
O2 C3 S2 125.4(2) . . ?
O2 C3 C4 117.7(3) . . ?
C4 C3 S2 116.9(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_lhd489_0m_a_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2010911'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-04-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 O5 Pt S4 V, C H2 Cl2'
_chemical_formula_sum            'C29 H22 Cl2 O5 Pt S4 V'
_chemical_formula_weight         895.63
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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'
V V 0.0687 2.1097 '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                   11.7092(11)
_cell_length_b                   11.7557(10)
_cell_length_c                   12.2506(11)
_cell_angle_alpha                71.254(4)
_cell_angle_beta                 75.235(5)
_cell_angle_gamma                88.198(4)
_cell_volume                     1541.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9461
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.320
_cell_measurement_theta_min      3.907
_shelx_estimated_absorpt_T_max   0.309
_shelx_estimated_absorpt_T_min   0.114
_exptl_absorpt_coefficient_mu    15.359
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1115 before and 0.0688 after correction. The Ratio of minimum to maximum transmission is 0.4236. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19985
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.399
_diffrn_reflns_theta_min         3.910
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Platinum135 CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Platinum135'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5015
_reflns_number_total             5502
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.158
_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     379
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+9.2094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C28(H28), C20(H20), C17(H17), C4(H4), C19(H19), C24(H24),
 C26(H26), C27(H27), C25(H25), C11(H11), C13(H13), C10(H10), C14(H14), C12(H12),
  C7(H7), C3(H3), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.60995(2) 0.61892(2) 0.49800(2) 0.01542(9) Uani 1 1 d . . . . .
V1 V 0.62704(8) 0.83708(8) 0.53783(8) 0.01298(19) Uani 1 1 d . . . . .
S3 S 0.81341(12) 0.60420(12) 0.46688(12) 0.0189(3) Uani 1 1 d . . . . .
S1 S 0.40691(12) 0.63468(12) 0.53005(12) 0.0185(3) Uani 1 1 d . . . . .
S2 S 0.58679(12) 0.51770(12) 0.69994(11) 0.0172(3) Uani 1 1 d . . . . .
S4 S 0.63480(13) 0.71831(12) 0.29556(12) 0.0199(3) Uani 1 1 d . . . . .
Cl2 Cl 1.0208(2) 0.5860(2) 0.1293(3) 0.0685(6) Uani 1 1 d . . . . .
Cl1 Cl 0.9941(2) 0.8439(2) 0.0790(2) 0.0627(6) Uani 1 1 d . . . . .
O4 O 0.5872(3) 0.8995(3) 0.3796(3) 0.0160(8) Uani 1 1 d . . . . .
O2 O 0.6688(3) 0.7291(3) 0.6859(3) 0.0184(8) Uani 1 1 d . . . . .
O3 O 0.7952(3) 0.8330(4) 0.4481(3) 0.0177(8) Uani 1 1 d . . . . .
O5 O 0.6373(3) 0.9611(3) 0.5602(3) 0.0162(8) Uani 1 1 d . . . . .
O1 O 0.4562(3) 0.7941(3) 0.6226(3) 0.0172(8) Uani 1 1 d . . . . .
C23 C 0.6121(5) 0.9551(5) 0.1727(5) 0.0165(11) Uani 1 1 d . . . . .
C1 C 0.3764(5) 0.7357(5) 0.6082(5) 0.0174(11) Uani 1 1 d . . . . .
C16 C 0.9923(5) 0.7768(5) 0.4094(5) 0.0172(11) Uani 1 1 d . . . . .
C18 C 1.1945(5) 0.7292(6) 0.3552(5) 0.0223(12) Uani 1 1 d . . . . .
H18 H 1.251531 0.674508 0.336356 0.027 Uiso 1 1 calc R . . . .
C21 C 1.0291(5) 0.8881(5) 0.4111(5) 0.0209(12) Uani 1 1 d . . . . .
H21 H 0.972105 0.942714 0.430036 0.025 Uiso 1 1 calc R . . . .
C28 C 0.5442(5) 1.0544(5) 0.1693(5) 0.0217(12) Uani 1 1 d . . . . .
H28 H 0.498089 1.064276 0.241267 0.026 Uiso 1 1 calc R . . . .
C20 C 1.1482(5) 0.9189(6) 0.3852(5) 0.0217(12) Uani 1 1 d . . . . .
H20 H 1.173079 0.994425 0.386500 0.026 Uiso 1 1 calc R . . . .
C17 C 1.0754(5) 0.6972(5) 0.3802(5) 0.0198(12) Uani 1 1 d . . . . .
H17 H 1.051029 0.622107 0.377462 0.024 Uiso 1 1 calc R . . . .
C9 C 0.6692(5) 0.5797(5) 0.8669(5) 0.0168(11) Uani 1 1 d . . . . .
C4 C 0.1146(6) 0.8753(6) 0.7518(6) 0.0304(15) Uani 1 1 d . . . . .
H4 H 0.099846 0.940364 0.782651 0.037 Uiso 1 1 calc R . . . .
C2 C 0.2517(5) 0.7558(5) 0.6593(5) 0.0181(12) Uani 1 1 d . . . . .
C19 C 1.2323(5) 0.8381(6) 0.3569(5) 0.0227(13) Uani 1 1 d . . . . .
H19 H 1.314364 0.858409 0.339110 0.027 Uiso 1 1 calc R . . . .
C24 C 0.6836(6) 0.9444(6) 0.0660(5) 0.0285(14) Uani 1 1 d . . . . .
H24 H 0.731486 0.877451 0.067847 0.034 Uiso 1 1 calc R . . . .
C26 C 0.6134(6) 1.1284(6) -0.0448(5) 0.0266(13) Uani 1 1 d . . . . .
H26 H 0.612761 1.187138 -0.119029 0.032 Uiso 1 1 calc R . . . .
C27 C 0.5439(5) 1.1389(6) 0.0605(6) 0.0251(13) Uani 1 1 d . . . . .
H27 H 0.495152 1.205331 0.058350 0.030 Uiso 1 1 calc R . . . .
C25 C 0.6846(7) 1.0305(6) -0.0412(6) 0.0333(16) Uani 1 1 d . . . . .
H25 H 0.733994 1.023404 -0.113113 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7433(6) 0.6263(6) 1.0144(5) 0.0270(14) Uani 1 1 d . . . . .
H11 H 0.778512 0.682627 1.038742 0.032 Uiso 1 1 calc R . . . .
C13 C 0.6676(6) 0.4265(6) 1.0547(6) 0.0319(15) Uani 1 1 d . . . . .
H13 H 0.649736 0.345935 1.106651 0.038 Uiso 1 1 calc R . . . .
C10 C 0.7181(5) 0.6626(5) 0.9033(5) 0.0217(12) Uani 1 1 d . . . . .
H10 H 0.734383 0.743856 0.852748 0.026 Uiso 1 1 calc R . . . .
C14 C 0.6433(6) 0.4609(6) 0.9432(5) 0.0273(14) Uani 1 1 d . . . . .
H14 H 0.609240 0.403763 0.919124 0.033 Uiso 1 1 calc R . . . .
C12 C 0.7175(6) 0.5090(6) 1.0893(5) 0.0283(14) Uani 1 1 d . . . . .
H12 H 0.734251 0.485255 1.165117 0.034 Uiso 1 1 calc R . . . .
C8 C 0.6447(5) 0.6207(5) 0.7472(5) 0.0175(11) Uani 1 1 d . . . . .
C22 C 0.6098(5) 0.8643(5) 0.2900(5) 0.0148(11) Uani 1 1 d . . . . .
C7 C 0.1570(5) 0.6831(6) 0.6632(5) 0.0245(13) Uani 1 1 d . . . . .
H7 H 0.171021 0.617103 0.633701 0.029 Uiso 1 1 calc R . . . .
C3 C 0.2296(5) 0.8517(5) 0.7038(5) 0.0214(12) Uani 1 1 d . . . . .
H3 H 0.293578 0.901066 0.701160 0.026 Uiso 1 1 calc R . . . .
C6 C 0.0416(6) 0.7095(6) 0.7114(6) 0.0308(15) Uani 1 1 d . . . . .
H6 H -0.023629 0.661663 0.714160 0.037 Uiso 1 1 calc R . . . .
C5 C 0.0226(5) 0.8052(6) 0.7550(6) 0.0330(16) Uani 1 1 d . . . . .
H5 H -0.056081 0.822439 0.787785 0.040 Uiso 1 1 calc R . . . .
C29 C 1.0918(8) 0.7297(7) 0.0708(8) 0.051(2) Uani 1 1 d . . . . .
H29A H 1.150921 0.732980 0.115082 0.061 Uiso 1 1 calc R . . . .
H29B H 1.134751 0.744074 -0.013660 0.061 Uiso 1 1 calc R . . . .
C15 C 0.8630(5) 0.7483(5) 0.4405(5) 0.0185(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 V1 2.7823(10) . ?
Pt1 S3 2.3247(14) . ?
Pt1 S1 2.3203(14) . ?
Pt1 S1 3.1266(14) 2_666 ?
Pt1 S2 2.3228(13) . ?
Pt1 S4 2.3220(13) . ?
V1 O4 2.009(4) . ?
V1 O2 2.019(4) . ?
V1 O3 2.003(4) . ?
V1 O5 1.581(4) . ?
V1 O1 2.001(4) . ?
S3 C15 1.710(6) . ?
S1 C1 1.728(6) . ?
S2 C8 1.722(6) . ?
S4 C22 1.714(5) . ?
Cl2 C29 1.751(9) . ?
Cl1 C29 1.747(9) . ?
O4 C22 1.259(7) . ?
O2 C8 1.252(7) . ?
O3 C15 1.266(7) . ?
O1 C1 1.256(7) . ?
C23 C28 1.386(8) . ?
C23 C24 1.403(8) . ?
C23 C22 1.484(8) . ?
C1 C2 1.478(8) . ?
C16 C21 1.398(8) . ?
C16 C17 1.390(8) . ?
C16 C15 1.485(8) . ?
C18 C17 1.386(8) . ?
C18 C19 1.376(9) . ?
C21 C20 1.381(8) . ?
C28 C27 1.383(8) . ?
C20 C19 1.403(9) . ?
C9 C10 1.386(8) . ?
C9 C14 1.400(8) . ?
C9 C8 1.489(7) . ?
C4 C3 1.383(9) . ?
C4 C5 1.362(10) . ?
C2 C7 1.403(8) . ?
C2 C3 1.393(9) . ?
C24 C25 1.374(9) . ?
C26 C27 1.380(9) . ?
C26 C25 1.395(10) . ?
C11 C10 1.395(8) . ?
C11 C12 1.380(9) . ?
C13 C14 1.394(9) . ?
C13 C12 1.375(10) . ?
C7 C6 1.398(9) . ?
C6 C5 1.383(10) . ?

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
V1 Pt1 S1 176.24(3) . 2_666 ?
S3 Pt1 V1 90.24(4) . . ?
S3 Pt1 S1 88.82(4) . 2_666 ?
S1 Pt1 V1 89.31(4) . . ?
S1 Pt1 S3 179.51(5) . . ?
S1 Pt1 S1 91.61(4) . 2_666 ?
S1 Pt1 S2 90.49(5) . . ?
S1 Pt1 S4 90.03(5) . . ?
S2 Pt1 V1 89.86(4) . . ?
S2 Pt1 S3 89.31(5) . . ?
S2 Pt1 S1 86.49(4) . 2_666 ?
S4 Pt1 V1 90.67(4) . . ?
S4 Pt1 S3 90.18(5) . . ?
S4 Pt1 S1 92.97(4) . 2_666 ?
S4 Pt1 S2 179.26(5) . . ?
O4 V1 Pt1 81.49(11) . . ?
O4 V1 O2 163.29(16) . . ?
O2 V1 Pt1 81.89(11) . . ?
O3 V1 Pt1 81.43(12) . . ?
O3 V1 O4 87.87(16) . . ?
O3 V1 O2 87.94(16) . . ?
O5 V1 Pt1 179.79(16) . . ?
O5 V1 O4 98.52(18) . . ?
O5 V1 O2 98.09(18) . . ?
O5 V1 O3 98.36(18) . . ?
O5 V1 O1 98.19(18) . . ?
O1 V1 Pt1 82.01(11) . . ?
O1 V1 O4 90.92(16) . . ?
O1 V1 O2 88.50(16) . . ?
O1 V1 O3 163.39(17) . . ?
C15 S3 Pt1 103.0(2) . . ?
C1 S1 Pt1 103.7(2) . . ?
C8 S2 Pt1 103.02(19) . . ?
C22 S4 Pt1 102.79(19) . . ?
C22 O4 V1 132.6(4) . . ?
C8 O2 V1 133.8(4) . . ?
C15 O3 V1 133.2(4) . . ?
C1 O1 V1 133.6(4) . . ?
C28 C23 C24 119.4(5) . . ?
C28 C23 C22 119.0(5) . . ?
C24 C23 C22 121.5(5) . . ?
O1 C1 S1 122.5(4) . . ?
O1 C1 C2 118.3(5) . . ?
C2 C1 S1 119.1(4) . . ?
C21 C16 C15 117.5(5) . . ?
C17 C16 C21 120.1(5) . . ?
C17 C16 C15 122.4(5) . . ?
C19 C18 C17 121.7(6) . . ?
C20 C21 C16 120.2(6) . . ?
C23 C28 C27 119.7(5) . . ?
C21 C20 C19 119.8(6) . . ?
C18 C17 C16 118.9(6) . . ?
C10 C9 C14 119.6(5) . . ?
C10 C9 C8 118.5(5) . . ?
C14 C9 C8 121.9(5) . . ?
C5 C4 C3 120.1(7) . . ?
C7 C2 C1 122.5(6) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 C7 119.8(5) . . ?
C18 C19 C20 119.2(5) . . ?
C25 C24 C23 120.2(6) . . ?
C27 C26 C25 119.2(6) . . ?
C26 C27 C28 121.1(6) . . ?
C24 C25 C26 120.3(6) . . ?
C12 C11 C10 120.4(6) . . ?
C12 C13 C14 120.0(6) . . ?
C9 C10 C11 119.7(6) . . ?
C13 C14 C9 120.0(6) . . ?
C13 C12 C11 120.4(6) . . ?
O2 C8 S2 123.6(4) . . ?
O2 C8 C9 117.5(5) . . ?
C9 C8 S2 118.9(4) . . ?
O4 C22 S4 124.2(4) . . ?
O4 C22 C23 117.4(5) . . ?
C23 C22 S4 118.3(4) . . ?
C6 C7 C2 118.9(6) . . ?
C4 C3 C2 120.2(6) . . ?
C5 C6 C7 119.9(6) . . ?
C4 C5 C6 121.1(6) . . ?
Cl1 C29 Cl2 113.0(5) . . ?
O3 C15 S3 123.6(4) . . ?
O3 C15 C16 117.3(5) . . ?
C16 C15 S3 119.1(4) . . ?

_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_p19026_Compound_3Nd
_database_code_depnum_ccdc_archive 'CCDC 2010914'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;

_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_publcif_datablock.id            {20ad38a5-419e-4e1e-9e9e-e540aaf45af2}

_audit_creation_date             2020-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H75 Nd O8 Pt S4 V'
_chemical_formula_sum            'C50 H75 Nd O8 Pt S4 V'
_chemical_formula_weight         1322.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H75 O8 S4 Pt1 V1 Nd1'
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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
V V 0.3005 0.5294 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.6526(5)
_cell_length_b                   21.3478(4)
_cell_length_c                   25.5068(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11245.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2300
_cell_measurement_theta_min      3.2290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.750
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             5312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 30 3 0.2000
4 -30 -3 0.2000
-13 -2 -32 0.0460
13 2 32 0.0460
18 4 -28 0.1017
-18 6 27 0.0420
-18 -1 28 0.0545
-16 9 -28 0.0721
-15 -3 -30 0.0362
16 -6 29 0.0453
16 2 30 0.0444

_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.085
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9998 29.9993 2.9999 -0.0078 -0.0020 1.0097
3.9998 -29.9993 -2.9999 0.0078 0.0020 -1.0097
-13.0000 -1.9988 -31.9988 -0.8168 -0.5665 -0.0856
13.0000 1.9988 31.9988 0.8168 0.5665 0.0856
17.9994 4.0009 -27.9982 -0.8574 0.5199 -0.0224
-17.9994 5.9989 26.9983 0.7944 -0.4830 0.3478
-17.9994 -1.0010 27.9982 0.8468 -0.5077 0.1208
-15.9998 9.0008 -27.9990 -0.7337 -0.6082 0.2989
-14.9999 -2.9989 -29.9990 -0.7501 -0.6306 -0.1042
15.9999 -6.0009 28.9990 0.7505 0.6241 -0.1981
15.9999 1.9989 29.9990 0.7495 0.6603 0.0667

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1491
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            211878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  50.00   1.00   30.00    --  -22.56  77.00  60.00  106
  2  ω   -102.00 -34.00   1.00   30.00    --  -22.56-179.00   0.00   68
  3  ω    -25.00  22.00   1.00   30.00    --  -22.56 -99.00-150.00   47
  4  ω    -46.00  48.00   1.00   30.00    --   24.12 -57.00  60.00   94
  5  ω    -25.00  69.00   1.00   30.00    --   24.12 -99.00 -60.00   94
  6  ω      0.00  95.00   1.00   30.00    --   24.12  57.00-150.00   95
  7  ω    -49.00  56.00   1.00   30.00    --   24.12 -37.00 -60.00  105
  8  ω    -56.00  50.00   1.00   30.00    --  -22.56  77.00-180.00  106
  9  ω   -102.00 -34.00   1.00   30.00    --  -22.56-179.00  90.00   68
 10  ω    -25.00  22.00   1.00   30.00    --  -22.56 -99.00  60.00   47
 11  ω    -93.00   1.00   1.00   30.00    --  -22.56 -57.00   0.00   94
 12  ω      0.00  95.00   1.00   30.00    --   24.12  57.00  90.00   95
 13  ω      0.00  95.00   1.00   30.00    --   24.12  57.00 -30.00   95
 14  ω    -25.00  22.00   1.00   30.00    --  -22.56 -99.00 -60.00   47
 15  ω    -25.00  22.00   1.00   30.00    --  -22.56 -99.00  90.00   47
 16  ω    -25.00   8.00   1.00   30.00    --   24.12 -99.00-180.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041621000
_diffrn_orient_matrix_UB_12      -0.0035583000
_diffrn_orient_matrix_UB_13      0.0274401000
_diffrn_orient_matrix_UB_21      0.0337770000
_diffrn_orient_matrix_UB_22      0.0040649000
_diffrn_orient_matrix_UB_23      0.0037262000
_diffrn_orient_matrix_UB_31      -0.0046303000
_diffrn_orient_matrix_UB_32      0.0327885000
_diffrn_orient_matrix_UB_33      0.0025093000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7549
_reflns_number_total             10274
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.680
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+95.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1198
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT910_p19026              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: The available theta(min) for molybdenum radiation is limited by the
 size of the beam stop, resulting in a shell of unmeasured reflections at the
 lowest resolution. 
;
# end Validation Reply Form

_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.a Aromatic/amide H refined with riding coordinates:
 C41(H41), C39(H39), C40(H40), C12(H12), C13(H13), C11(H11), C27(H27),
 C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C44(H44A,H44B,H44C), C49(H49A,H49B,H49C), C48(H48A,H48B,
 H48C), C50(H50A,H50B,H50C), C31(H31A,H31B,H31C), C8(H8A,H8B,H8C), C22(H22A,
 H22B,H22C), C4(H4A,H4B,H4C), C21(H21A,H21B,H21C), C46(H46A,H46B,H46C), C6(H6A,
 H6B,H6C), C45(H45A,H45B,H45C), C20(H20A,H20B,H20C), C2(H2A,H2B,H2C), C18(H18A,
 H18B,H18C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C),
 C36(H36A,H36B,H36C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.54804(2) 0.85056(2) 0.45169(2) 0.03106(10) Uani 1 1 d . . . . .
Nd1 Nd 0.34536(2) 0.63226(2) 0.35270(2) 0.02350(11) Uani 1 1 d . . . . .
V1 V 0.45567(7) 0.77382(6) 0.40694(5) 0.0257(3) Uani 1 1 d . . . . .
S4 S 0.61912(11) 0.82725(12) 0.38407(10) 0.0452(6) Uani 1 1 d . . . . .
S3 S 0.58569(12) 0.76759(11) 0.50195(10) 0.0477(6) Uani 1 1 d . . . . .
S1 S 0.50982(12) 0.93441(10) 0.40286(10) 0.0445(6) Uani 1 1 d . . . . .
S2 S 0.47513(12) 0.87577(13) 0.51739(10) 0.0479(6) Uani 1 1 d . . . . .
O8 O 0.2561(2) 0.6518(2) 0.39452(19) 0.0263(12) Uani 1 1 d . . . . .
O7 O 0.3363(3) 0.6377(2) 0.2683(2) 0.0314(13) Uani 1 1 d . . . . .
O6 O 0.3827(3) 0.5408(2) 0.3750(2) 0.0339(13) Uani 1 1 d . . . . .
O5 O 0.4043(3) 0.7254(2) 0.3807(2) 0.0307(13) Uani 1 1 d . . . . .
O3 O 0.4779(3) 0.7190(3) 0.4669(2) 0.0434(16) Uani 1 1 d . . . . .
O4 O 0.5305(3) 0.7428(3) 0.3657(3) 0.0472(17) Uani 1 1 d . . . . .
O2 O 0.3951(3) 0.8204(3) 0.4528(2) 0.0427(15) Uani 1 1 d . . . . .
O1 O 0.4476(3) 0.8437(3) 0.3558(2) 0.0444(16) Uani 1 1 d . . . . .
C37 C 0.2092(4) 0.6251(3) 0.4245(3) 0.0261(17) Uani 1 1 d . . . . .
C41 C 0.1079(4) 0.5720(4) 0.4309(3) 0.0300(19) Uani 1 1 d . . . . .
H41 H 0.069006 0.559089 0.415928 0.036 Uiso 1 1 calc R . . . .
C38 C 0.2230(4) 0.6105(3) 0.4779(3) 0.0262(17) Uani 1 1 d . . . . .
C39 C 0.1789(4) 0.5720(4) 0.5038(3) 0.034(2) Uani 1 1 d . . . . .
H39 H 0.187781 0.559870 0.538086 0.041 Uiso 1 1 calc R . . . .
C42 C 0.1478(4) 0.6111(3) 0.4022(3) 0.0274(18) Uani 1 1 d . . . . .
C32 C 0.2990(5) 0.7769(4) 0.2852(3) 0.041(2) Uani 1 1 d . . . . .
H32A H 0.257247 0.794894 0.278248 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.323358 0.804636 0.307327 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.293648 0.737311 0.302459 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.5830(4) 0.7684(4) 0.3514(4) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.5254(4) 0.7148(4) 0.4975(3) 0.038(2) Uani 1 1 d . . . . .
C44 C 0.3468(4) 0.6280(4) 0.4796(3) 0.040(2) Uani 1 1 d . . . . .
H44A H 0.346734 0.587717 0.462823 0.060 Uiso 1 1 calc GR . . . .
H44B H 0.381015 0.629609 0.504985 0.060 Uiso 1 1 calc GR . . . .
H44C H 0.353412 0.660053 0.453714 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.4030(4) 0.8524(4) 0.4938(3) 0.0333(19) Uani 1 1 d . . . . .
C23 C 0.3123(4) 0.6496(4) 0.2195(3) 0.0306(19) Uani 1 1 d . . . . .
C43 C 0.2820(4) 0.6385(3) 0.5068(3) 0.0278(18) Uani 1 1 d . . . . .
C40 C 0.1230(4) 0.5512(3) 0.4805(3) 0.0325(19) Uani 1 1 d . . . . .
H40 H 0.095712 0.523510 0.498029 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4067(4) 0.4832(3) 0.3626(3) 0.0288(18) Uani 1 1 d . . . . .
C15 C 0.5197(4) 0.5329(4) 0.3515(4) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.4718(4) 0.4788(4) 0.3456(3) 0.034(2) Uani 1 1 d . . . . .
C29 C 0.3356(5) 0.7672(4) 0.2330(3) 0.039(2) Uani 1 1 d . . . . .
C33 C 0.3149(5) 0.5309(4) 0.1981(4) 0.044(2) Uani 1 1 d . . . . .
C24 C 0.3049(4) 0.7127(4) 0.2024(3) 0.0318(19) Uani 1 1 d . . . . .
C14 C 0.3674(4) 0.4293(3) 0.3670(3) 0.0289(18) Uani 1 1 d . . . . .
C19 C 0.3039(4) 0.4293(4) 0.3998(3) 0.0324(19) Uani 1 1 d . . . . .
C47 C 0.1277(4) 0.6390(4) 0.3487(3) 0.0283(17) Uani 1 1 d . . . . .
C49 C 0.1640(4) 0.6088(4) 0.3038(3) 0.036(2) Uani 1 1 d . . . . .
H49A H 0.209366 0.617761 0.306990 0.055 Uiso 1 1 calc GR . . . .
H49B H 0.148205 0.625135 0.271115 0.055 Uiso 1 1 calc GR . . . .
H49C H 0.157447 0.564263 0.304670 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.2940(4) 0.5987(4) 0.1868(3) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.4511(5) 0.3701(4) 0.3228(4) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.464401 0.333368 0.306464 0.057 Uiso 1 1 calc R . . . .
C48 C 0.1367(5) 0.7102(4) 0.3494(4) 0.039(2) Uani 1 1 d . . . . .
H48A H 0.108514 0.728280 0.375243 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.126267 0.726988 0.315496 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.180806 0.719977 0.357839 0.059 Uiso 1 1 calc GR . . . .
C50 C 0.0540(4) 0.6282(4) 0.3393(4) 0.040(2) Uani 1 1 d . . . . .
H50A H 0.045604 0.584134 0.336362 0.060 Uiso 1 1 calc GR . . . .
H50B H 0.041161 0.648802 0.307463 0.060 Uiso 1 1 calc GR . . . .
H50C H 0.029866 0.645104 0.368161 0.060 Uiso 1 1 calc GR . . . .
C31 C 0.4081(4) 0.7557(5) 0.2413(4) 0.046(2) Uani 1 1 d . . . . .
H31A H 0.426786 0.790713 0.259351 0.069 Uiso 1 1 calc GR . . . .
H31B H 0.428936 0.750620 0.207888 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.414036 0.718380 0.261775 0.069 Uiso 1 1 calc GR . . . .
C1 C 0.4616(4) 0.9010(4) 0.3580(3) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.6142(5) 0.7434(5) 0.3026(4) 0.057(3) Uani 1 1 d . . . . .
H8A H 0.643861 0.773960 0.288987 0.085 Uiso 1 1 calc GR . . . .
H8B H 0.581419 0.734800 0.276858 0.085 Uiso 1 1 calc GR . . . .
H8C H 0.637145 0.705548 0.310654 0.085 Uiso 1 1 calc GR . . . .
C13 C 0.3900(4) 0.3741(4) 0.3451(4) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.363512 0.338864 0.345335 0.047 Uiso 1 1 calc R . . . .
C11 C 0.4921(5) 0.4215(4) 0.3252(4) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.534314 0.417650 0.312867 0.053 Uiso 1 1 calc R . . . .
C22 C 0.2508(4) 0.4703(4) 0.3768(4) 0.050(3) Uani 1 1 d . . . . .
H22A H 0.266451 0.512394 0.373138 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.213917 0.469996 0.399765 0.075 Uiso 1 1 calc GR . . . .
H22C H 0.238389 0.454383 0.343073 0.075 Uiso 1 1 calc GR . . . .
C4 C 0.3444(5) 0.8730(4) 0.5242(4) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.357159 0.884418 0.559096 0.073 Uiso 1 1 calc GR . . . .
H4B H 0.313745 0.839264 0.525725 0.073 Uiso 1 1 calc GR . . . .
H4C H 0.325027 0.908414 0.507162 0.073 Uiso 1 1 calc GR . . . .
C27 C 0.2586(4) 0.6165(5) 0.1416(3) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.242523 0.584588 0.120475 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2721(4) 0.7230(4) 0.1557(3) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.267522 0.763901 0.143735 0.050 Uiso 1 1 calc R . . . .
C21 C 0.3184(5) 0.4505(4) 0.4558(4) 0.048(2) Uani 1 1 d . . . . .
H21A H 0.342950 0.418635 0.473507 0.072 Uiso 1 1 calc GR . . . .
H21B H 0.278515 0.457444 0.474207 0.072 Uiso 1 1 calc GR . . . .
H21C H 0.342987 0.488646 0.454961 0.072 Uiso 1 1 calc GR . . . .
C46 C 0.2711(5) 0.7092(4) 0.5123(4) 0.050(3) Uani 1 1 d . . . . .
H46A H 0.265415 0.727391 0.478154 0.074 Uiso 1 1 calc GR . . . .
H46B H 0.307930 0.727892 0.529068 0.074 Uiso 1 1 calc GR . . . .
H46C H 0.233073 0.716683 0.533029 0.074 Uiso 1 1 calc GR . . . .
C6 C 0.5279(5) 0.6588(4) 0.5323(4) 0.057(3) Uani 1 1 d . . . . .
H6A H 0.569292 0.656948 0.549339 0.086 Uiso 1 1 calc GR . . . .
H6B H 0.521598 0.621629 0.511759 0.086 Uiso 1 1 calc GR . . . .
H6C H 0.494355 0.661765 0.558261 0.086 Uiso 1 1 calc GR . . . .
C45 C 0.2895(5) 0.6117(5) 0.5617(3) 0.049(3) Uani 1 1 d . . . . .
H45A H 0.252973 0.623723 0.582703 0.073 Uiso 1 1 calc GR . . . .
H45B H 0.328475 0.627574 0.577241 0.073 Uiso 1 1 calc GR . . . .
H45C H 0.291699 0.566827 0.559752 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.2747(5) 0.3622(4) 0.4036(4) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.261828 0.348400 0.369344 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.237709 0.362866 0.426349 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.306676 0.334088 0.417462 0.068 Uiso 1 1 calc GR . . . .
C2 C 0.4332(5) 0.9417(4) 0.3161(4) 0.050(3) Uani 1 1 d . . . . .
H2A H 0.428504 0.983679 0.329105 0.076 Uiso 1 1 calc GR . . . .
H2B H 0.391548 0.925746 0.306060 0.076 Uiso 1 1 calc GR . . . .
H2C H 0.461375 0.941921 0.286121 0.076 Uiso 1 1 calc GR . . . .
C18 C 0.5880(5) 0.5157(5) 0.3343(5) 0.065(3) Uani 1 1 d . . . . .
H18A H 0.604011 0.482254 0.355904 0.097 Uiso 1 1 calc GR . . . .
H18B H 0.615716 0.551515 0.337810 0.097 Uiso 1 1 calc GR . . . .
H18C H 0.587312 0.502365 0.298359 0.097 Uiso 1 1 calc GR . . . .
C26 C 0.2463(5) 0.6755(5) 0.1269(4) 0.046(2) Uani 1 1 d . . . . .
H26 H 0.220834 0.683835 0.097649 0.055 Uiso 1 1 calc R . . . .
C34 C 0.2975(6) 0.4867(5) 0.1527(4) 0.061(3) Uani 1 1 d . . . . .
H34A H 0.251269 0.484671 0.149105 0.092 Uiso 1 1 calc GR . . . .
H34B H 0.314174 0.445639 0.159881 0.092 Uiso 1 1 calc GR . . . .
H34C H 0.316126 0.502245 0.120760 0.092 Uiso 1 1 calc GR . . . .
C35 C 0.2839(6) 0.5043(4) 0.2467(4) 0.059(3) Uani 1 1 d . . . . .
H35A H 0.297696 0.527831 0.276740 0.089 Uiso 1 1 calc GR . . . .
H35B H 0.296641 0.461304 0.250730 0.089 Uiso 1 1 calc GR . . . .
H35C H 0.237677 0.506738 0.243512 0.089 Uiso 1 1 calc GR . . . .
C30 C 0.3300(6) 0.8294(4) 0.2023(4) 0.059(3) Uani 1 1 d . . . . .
H30A H 0.285308 0.837634 0.194591 0.089 Uiso 1 1 calc GR . . . .
H30B H 0.353940 0.826166 0.170152 0.089 Uiso 1 1 calc GR . . . .
H30C H 0.347278 0.862910 0.223092 0.089 Uiso 1 1 calc GR . . . .
C36 C 0.3892(5) 0.5288(5) 0.2031(5) 0.070(4) Uani 1 1 d . . . . .
H36A H 0.408465 0.541695 0.170539 0.105 Uiso 1 1 calc GR . . . .
H36B H 0.402654 0.486901 0.211187 0.105 Uiso 1 1 calc GR . . . .
H36C H 0.402791 0.556598 0.230546 0.105 Uiso 1 1 calc GR . . . .
C16 C 0.5008(5) 0.5894(5) 0.3177(5) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.472980 0.575859 0.289798 0.096 Uiso 1 1 calc GR . . . .
H16B H 0.539173 0.608018 0.303233 0.096 Uiso 1 1 calc GR . . . .
H16C H 0.478578 0.619600 0.338958 0.096 Uiso 1 1 calc GR . . . .
C17 C 0.5251(6) 0.5527(7) 0.4086(5) 0.084(4) Uani 1 1 d . . . . .
H17A H 0.483559 0.566441 0.420934 0.126 Uiso 1 1 calc GR . . . .
H17B H 0.555677 0.586436 0.411573 0.126 Uiso 1 1 calc GR . . . .
H17C H 0.539549 0.517870 0.429285 0.126 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 V1 2.7616(13) . ?
Pt1 S4 2.319(2) . ?
Pt1 S3 2.320(2) . ?
Pt1 S1 2.319(2) . ?
Pt1 S2 2.316(2) . ?
Nd1 O8 2.171(5) . ?
Nd1 O7 2.164(5) . ?
Nd1 O6 2.175(5) . ?
Nd1 O5 2.439(5) . ?
V1 O5 1.625(5) . ?
V1 O3 1.980(6) . ?
V1 O4 1.982(6) . ?
V1 O2 1.981(6) . ?
V1 O1 1.988(6) . ?
S4 C7 1.683(9) . ?
S3 C5 1.682(9) . ?
S1 C1 1.677(9) . ?
S2 C3 1.683(9) . ?
O8 C37 1.359(9) . ?
O7 C23 1.363(9) . ?
O6 C9 1.364(9) . ?
O3 C5 1.258(10) . ?
O4 C7 1.268(10) . ?
O2 C3 1.259(10) . ?
O1 C1 1.258(9) . ?
C37 C38 1.426(11) . ?
C37 C42 1.420(11) . ?
C41 C42 1.384(11) . ?
C41 C40 1.379(12) . ?
C38 C39 1.394(11) . ?
C38 C43 1.543(11) . ?
C39 C40 1.373(12) . ?
C42 C47 1.545(10) . ?
C32 C29 1.545(12) . ?
C7 C8 1.499(12) . ?
C5 C6 1.491(12) . ?
C44 C43 1.525(11) . ?
C3 C4 1.503(11) . ?
C23 C24 1.425(11) . ?
C23 C28 1.422(11) . ?
C43 C46 1.533(11) . ?
C43 C45 1.520(11) . ?
C9 C10 1.415(12) . ?
C9 C14 1.413(11) . ?
C15 C10 1.529(11) . ?
C15 C18 1.522(13) . ?
C15 C16 1.533(13) . ?
C15 C17 1.520(13) . ?
C10 C11 1.393(12) . ?
C29 C24 1.538(12) . ?
C29 C31 1.533(13) . ?
C29 C30 1.544(12) . ?
C33 C28 1.537(12) . ?
C33 C34 1.537(12) . ?
C33 C35 1.507(13) . ?
C33 C36 1.539(14) . ?
C24 C25 1.386(12) . ?
C14 C19 1.556(11) . ?
C14 C13 1.385(11) . ?
C19 C22 1.520(12) . ?
C19 C21 1.530(12) . ?
C19 C20 1.555(11) . ?
C47 C49 1.515(11) . ?
C47 C48 1.532(11) . ?
C47 C50 1.557(11) . ?
C28 C27 1.416(12) . ?
C12 C13 1.386(12) . ?
C12 C11 1.389(13) . ?
C1 C2 1.499(12) . ?
C27 C26 1.338(13) . ?
C25 C26 1.362(12) . ?

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
S4 Pt1 V1 90.15(6) . . ?
S4 Pt1 S3 92.00(10) . . ?
S4 Pt1 S1 88.94(10) . . ?
S3 Pt1 V1 90.41(6) . . ?
S1 Pt1 V1 90.04(6) . . ?
S1 Pt1 S3 178.95(10) . . ?
S2 Pt1 V1 89.30(6) . . ?
S2 Pt1 S4 178.17(10) . . ?
S2 Pt1 S3 89.75(10) . . ?
S2 Pt1 S1 89.31(10) . . ?
O8 Nd1 O6 110.15(19) . . ?
O8 Nd1 O5 97.13(19) . . ?
O7 Nd1 O8 113.9(2) . . ?
O7 Nd1 O6 109.8(2) . . ?
O7 Nd1 O5 106.88(19) . . ?
O6 Nd1 O5 118.6(2) . . ?
O5 V1 Pt1 176.7(2) . . ?
O5 V1 O3 95.4(3) . . ?
O5 V1 O4 94.4(3) . . ?
O5 V1 O2 98.7(3) . . ?
O5 V1 O1 98.7(3) . . ?
O3 V1 Pt1 82.63(17) . . ?
O3 V1 O4 91.8(3) . . ?
O3 V1 O2 89.3(3) . . ?
O3 V1 O1 165.9(2) . . ?
O4 V1 Pt1 83.04(17) . . ?
O4 V1 O1 88.2(3) . . ?
O2 V1 Pt1 83.94(17) . . ?
O2 V1 O4 166.7(2) . . ?
O2 V1 O1 87.6(3) . . ?
O1 V1 Pt1 83.33(17) . . ?
C7 S4 Pt1 104.4(3) . . ?
C5 S3 Pt1 103.0(3) . . ?
C1 S1 Pt1 103.9(3) . . ?
C3 S2 Pt1 104.3(3) . . ?
C37 O8 Nd1 143.2(4) . . ?
C23 O7 Nd1 161.7(5) . . ?
C9 O6 Nd1 151.4(5) . . ?
V1 O5 Nd1 164.8(3) . . ?
C5 O3 V1 134.6(6) . . ?
C7 O4 V1 132.5(6) . . ?
C3 O2 V1 132.9(6) . . ?
C1 O1 V1 132.9(6) . . ?
O8 C37 C38 119.0(7) . . ?
O8 C37 C42 120.0(7) . . ?
C42 C37 C38 121.0(7) . . ?
C40 C41 C42 123.0(8) . . ?
C37 C38 C43 122.1(7) . . ?
C39 C38 C37 116.8(7) . . ?
C39 C38 C43 121.1(7) . . ?
C40 C39 C38 122.4(8) . . ?
C37 C42 C47 120.8(7) . . ?
C41 C42 C37 116.6(7) . . ?
C41 C42 C47 122.6(7) . . ?
O4 C7 S4 123.9(7) . . ?
O4 C7 C8 117.0(8) . . ?
C8 C7 S4 119.1(7) . . ?
O3 C5 S3 125.0(7) . . ?
O3 C5 C6 116.9(8) . . ?
C6 C5 S3 118.1(7) . . ?
O2 C3 S2 125.0(6) . . ?
O2 C3 C4 118.9(8) . . ?
C4 C3 S2 116.1(6) . . ?
O7 C23 C24 119.7(7) . . ?
O7 C23 C28 119.4(7) . . ?
C28 C23 C24 120.9(7) . . ?
C44 C43 C38 114.7(6) . . ?
C44 C43 C46 108.4(7) . . ?
C46 C43 C38 108.0(7) . . ?
C45 C43 C38 112.0(7) . . ?
C45 C43 C44 105.9(7) . . ?
C45 C43 C46 107.6(7) . . ?
C39 C40 C41 118.9(8) . . ?
O6 C9 C10 118.5(7) . . ?
O6 C9 C14 120.4(7) . . ?
C14 C9 C10 121.1(7) . . ?
C10 C15 C16 112.0(7) . . ?
C18 C15 C10 112.9(7) . . ?
C18 C15 C16 105.3(8) . . ?
C17 C15 C10 110.7(8) . . ?
C17 C15 C18 106.0(9) . . ?
C17 C15 C16 109.8(9) . . ?
C9 C10 C15 122.3(7) . . ?
C11 C10 C9 117.3(8) . . ?
C11 C10 C15 120.3(8) . . ?
C24 C29 C32 109.8(7) . . ?
C24 C29 C30 111.3(7) . . ?
C31 C29 C32 112.3(7) . . ?
C31 C29 C24 110.5(7) . . ?
C31 C29 C30 106.3(8) . . ?
C30 C29 C32 106.6(8) . . ?
C28 C33 C36 108.9(8) . . ?
C34 C33 C28 111.7(8) . . ?
C34 C33 C36 106.1(8) . . ?
C35 C33 C28 113.0(7) . . ?
C35 C33 C34 106.7(8) . . ?
C35 C33 C36 110.2(9) . . ?
C23 C24 C29 121.1(7) . . ?
C25 C24 C23 117.8(8) . . ?
C25 C24 C29 121.1(8) . . ?
C9 C14 C19 121.9(7) . . ?
C13 C14 C9 117.8(8) . . ?
C13 C14 C19 120.0(7) . . ?
C14 C19 C20 111.1(7) . . ?
C22 C19 C14 113.7(7) . . ?
C22 C19 C21 109.3(8) . . ?
C22 C19 C20 106.0(7) . . ?
C21 C19 C14 109.6(7) . . ?
C21 C19 C20 106.8(7) . . ?
C42 C47 C50 110.1(7) . . ?
C49 C47 C42 111.8(6) . . ?
C49 C47 C48 111.8(7) . . ?
C49 C47 C50 107.7(7) . . ?
C48 C47 C42 109.8(6) . . ?
C48 C47 C50 105.5(7) . . ?
C23 C28 C33 122.3(8) . . ?
C27 C28 C23 114.2(8) . . ?
C27 C28 C33 123.4(8) . . ?
C13 C12 C11 119.3(8) . . ?
O1 C1 S1 125.5(7) . . ?
O1 C1 C2 116.3(8) . . ?
C2 C1 S1 118.2(6) . . ?
C14 C13 C12 121.6(8) . . ?
C12 C11 C10 121.7(9) . . ?
C26 C27 C28 125.4(9) . . ?
C26 C25 C24 122.5(9) . . ?
C27 C26 C25 118.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.622
_oxdiff_exptl_absorpt_empirical_full_min 0.734



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_lhd632_0m_a_sq_Compound_4Nd
_database_code_depnum_ccdc_archive 'CCDC 2010915'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H83 Nd O8 Pt S4 V, 1.5(C7 H8)'
_chemical_formula_sum            'C80.50 H95 Nd O8 Pt S4 V'
_chemical_formula_weight         1709.07
_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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
V V 0.3005 0.5294 '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                   16.7686(12)
_cell_length_b                   22.4235(16)
_cell_length_c                   22.4927(17)
_cell_angle_alpha                81.3420(10)
_cell_angle_beta                 72.858(2)
_cell_angle_gamma                83.4340(10)
_cell_volume                     7967.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.331
_cell_measurement_theta_min      2.553
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    2.664
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0474 before and 0.0409 after correction. The Ratio of minimum to maximum transmission is 0.9198. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.25
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            113310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         0.921
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29776
_reflns_number_total             39406
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.223
_refine_diff_density_min         -1.894
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1813
_refine_ls_number_reflns         39406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+9.8571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0798
_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. Others
 Fixed Sof: S6'(0.55) S5'(0.55) S6(0.45) S7'(0.55) S5(0.45) S7(0.45) O9(0.45)
 O9'(0.55) S8'(0.55) S8(0.45) O10'(0.55) O10(0.45)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C75(H75), C129(H129), C155(H155), C17(H17), C130(H130), C142(H142),
 C4(H4), C47(H47), C102(H102), C88(H88), C101(H101), C87(H87), C3(H3), C98(H98),
  C103(H103), C131(H131), C19(H19), C28(H28), C76(H76), C159(H159), C45(H45),
 C14(H14), C6(H6), C61(H61), C60(H60), C141(H141), C115(H115), C18(H18),
 C145(H145), C46(H46), C97(H97), C20(H20), C27(H27), C59(H59), C24(H24),
 C84(H84), C74(H74), C21(H21), C13(H13), C157(H157), C96(H96), C158(H158),
 C73(H73), C116(H116), C117(H117), C77(H77), C83(H83), C26(H26), C5(H5),
 C12(H12), C156(H156), C82(H82), C152(H152), C91(H91), C150(H150), C10(H10),
 C94(H94), C25(H25), C149(H149), C90(H90), C32(H32), C33(H33), C80(H80),
 C31(H31), C151(H151), C11(H11), C148(H148), C144(H144), C95(H95), C89(H89),
 C81(H81), C143(H143)
3.b Idealised Me refined as rotating group:
 C122(H12A,H12B,H12C), C135(H13A,H13B,H13C), C126(H12D,H12E,H12F), C138(H13D,
 H13E,H13F), C52(H52A,H52B,H52C), C55(H55A,H55B,H55C), C42(H42A,H42B,H42C),
 C56(H56A,H56B,H56C), C125(H12G,H12H,H12I), C70(H70A,H70B,H70C), C54(H54A,H54B,
 H54C), C111(H11A,H11B,H11C), C136(H13G,H13H,H13I), C112(H11D,H11E,H11F),
 C139(H13J,H13K,H13L), C161(H16A,H16B,H16C), C37(H37A,H37B,H37C), C121(H12J,
 H12K,H12L), C108(H10A,H10B,H10C), C110(H11G,H11H,H11I), C65(H65A,H65B,H65C),
 C134(H13M,H13N,H13O), C124(H12M,H12N,H12O), C140(H14A,H14B,H14C), C50(H50A,
 H50B,H50C), C120(H12P,H12Q,H12R), C107(H10D,H10E,H10F), C51(H51A,H51B,H51C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C64(H64A,H64B,H64C), C68(H68A,H68B,
 H68C), C106(H10G,H10H,H10I), C69(H69A,H69B,H69C), C154(H15A,H15B,H15C),
 C66(H66A,H66B,H66C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C147(H14D,H14E,
 H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pt1 Pt 0.95852(2) 0.38007(2) 0.60270(2) 0.01685(3) Uani 1 1 d . . . . .
Pt2 Pt 0.42537(2) 0.87865(2) 0.61126(2) 0.01817(4) Uani 1 1 d . . . . .
Nd2 Nd 0.40566(2) 0.59921(2) 0.78798(2) 0.01389(4) Uani 1 1 d . . . . .
Nd1 Nd 0.91039(2) 0.10735(2) 0.78845(2) 0.01601(4) Uani 1 1 d . . . . .
V1 V 0.93352(4) 0.27118(2) 0.67879(3) 0.01376(12) Uani 1 1 d . . . . .
V2 V 0.40985(4) 0.76639(2) 0.68442(3) 0.01592(12) Uani 1 1 d . . . . .
S1 S 1.05608(6) 0.40057(3) 0.65054(4) 0.01915(18) Uani 1 1 d . . . . .
S3 S 0.86098(6) 0.36110(4) 0.55484(4) 0.0226(2) Uani 1 1 d . . . . .
S4 S 0.85529(6) 0.42872(4) 0.67703(4) 0.01849(18) Uani 1 1 d . . . . .
S2 S 1.06506(6) 0.33380(4) 0.52882(4) 0.0220(2) Uani 1 1 d . . . . .
O6 O 0.91385(16) 0.03448(10) 0.73596(12) 0.0243(6) Uani 1 1 d . . . . .
O16 O 0.42497(15) 0.52726(10) 0.73118(11) 0.0202(5) Uani 1 1 d . . . . .
O1 O 1.04157(14) 0.28508(9) 0.69049(11) 0.0169(5) Uani 1 1 d . . . . .
O2 O 0.99494(15) 0.23840(10) 0.59910(11) 0.0188(5) Uani 1 1 d . . . . .
O13 O 0.40146(15) 0.70012(9) 0.72612(11) 0.0163(5) Uani 1 1 d . . . . .
O5 O 0.91812(14) 0.20672(9) 0.72325(11) 0.0158(5) Uani 1 1 d . . . . .
O4 O 0.88439(14) 0.32623(9) 0.74375(11) 0.0167(5) Uani 1 1 d . . . . .
O8 O 1.03499(16) 0.11532(10) 0.79625(12) 0.0240(6) Uani 1 1 d . . . . .
O7 O 0.79006(14) 0.09705(10) 0.85952(11) 0.0185(5) Uani 1 1 d . . . . .
O14 O 0.52561(15) 0.61740(10) 0.79870(11) 0.0187(5) Uani 1 1 d . . . . .
O11 O 0.48401(19) 0.73923(11) 0.60655(14) 0.0442(9) Uani 1 1 d . . . . .
O15 O 0.28793(14) 0.57687(10) 0.85750(11) 0.0189(5) Uani 1 1 d . . . . .
O3 O 0.82828(15) 0.27957(10) 0.65419(11) 0.0182(5) Uani 1 1 d . . . . .
C118 C 0.4821(2) 0.42791(15) 0.70450(18) 0.0229(8) Uani 1 1 d . . . . .
C122 C 0.3812(3) 0.60544(16) 0.62110(19) 0.0287(9) Uani 1 1 d . . . . .
H12A H 0.413023 0.606662 0.651080 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.341566 0.641183 0.621979 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.419807 0.605078 0.578852 0.043 Uiso 1 1 calc GR . . . .
C44 C 0.6751(2) 0.16195(14) 0.91239(16) 0.0167(7) Uani 1 1 d . . . . .
C34 C 0.9580(3) -0.06740(18) 0.7169(2) 0.0383(11) Uani 1 1 d . . . . .
C113 C 0.4339(2) 0.48280(14) 0.69504(17) 0.0188(7) Uani 1 1 d . . . . .
C29 C 0.9181(3) -0.00979(16) 0.70281(19) 0.0303(9) Uani 1 1 d . . . . .
C7 C 1.2014(2) 0.36849(15) 0.71194(17) 0.0224(8) Uani 1 1 d . . . . .
H7 H 1.196452 0.405390 0.685859 0.027 Uiso 1 1 calc R . . . .
C75 C 0.0742(3) 0.72868(19) 0.5795(2) 0.0346(10) Uani 1 1 d . . . . .
H75 H 0.028814 0.712504 0.571637 0.041 Uiso 1 1 calc R . . . .
O12 O 0.31274(17) 0.76676(12) 0.65254(14) 0.0343(7) Uani 1 1 d . . . . .
C79 C 0.2857(2) 0.88614(15) 0.81884(17) 0.0210(8) Uani 1 1 d . . . . .
C48 C 0.6750(2) 0.05117(15) 0.93903(17) 0.0189(7) Uani 1 1 d . . . . .
C128 C 0.5890(2) 0.62113(14) 0.88064(17) 0.0174(7) Uani 1 1 d . . . . .
C129 C 0.6621(2) 0.62084(15) 0.89843(17) 0.0213(8) Uani 1 1 d . . . . .
H129 H 0.658151 0.624168 0.940828 0.026 Uiso 1 1 calc R . . . .
C62 C 1.1109(2) 0.11034(14) 0.87212(18) 0.0212(8) Uani 1 1 d . . . . .
C39 C 0.9981(3) -0.08794(15) 0.76953(19) 0.0271(9) Uani 1 1 d . . . . .
C155 C 0.2363(3) 0.22742(17) 0.95147(19) 0.0293(9) Uani 1 1 d . . . . .
H155 H 0.195956 0.224281 0.930259 0.035 Uiso 1 1 calc R . . . .
C85 C 0.5481(2) 0.83456(14) 0.69562(17) 0.0185(7) Uani 1 1 d . . . . .
C92 C 0.5275(2) 0.76185(15) 0.55523(16) 0.0192(7) Uani 1 1 d . . . . .
C43 C 0.7149(2) 0.10326(14) 0.90292(16) 0.0156(7) Uani 1 1 d . . . . .
C135 C 0.4597(2) 0.68998(15) 0.91359(19) 0.0258(8) Uani 1 1 d . . . . .
H13A H 0.493016 0.722117 0.916287 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.404027 0.693947 0.943483 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.454191 0.693381 0.871001 0.039 Uiso 1 1 calc GR . . . .
C78 C 0.3221(2) 0.86993(14) 0.75501(17) 0.0180(7) Uani 1 1 d . . . . .
C114 C 0.3932(2) 0.49190(15) 0.64648(18) 0.0239(8) Uani 1 1 d . . . . .
C1 C 1.0775(2) 0.33192(14) 0.68940(16) 0.0162(7) Uani 1 1 d . . . . .
C17 C 0.7072(3) 0.30846(18) 0.54141(19) 0.0305(9) Uani 1 1 d . . . . .
H17 H 0.735261 0.340247 0.512866 0.037 Uiso 1 1 calc R . . . .
C130 C 0.7403(2) 0.61579(16) 0.85548(19) 0.0271(9) Uani 1 1 d . . . . .
H130 H 0.789447 0.614112 0.868630 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7345(2) 0.28456(15) 0.59318(17) 0.0198(7) Uani 1 1 d . . . . .
C142 C 0.9944(3) 0.5304(2) 0.7492(3) 0.0469(13) Uani 1 1 d . . . . .
H142 H 0.993731 0.504233 0.719783 0.056 Uiso 1 1 calc R . . . .
C126 C 0.5148(2) 0.45267(16) 0.80496(18) 0.0253(8) Uani 1 1 d . . . . .
H12D H 0.543282 0.488713 0.782484 0.038 Uiso 1 1 calc GR . . . .
H12E H 0.540693 0.434308 0.837791 0.038 Uiso 1 1 calc GR . . . .
H12F H 0.455550 0.464161 0.824059 0.038 Uiso 1 1 calc GR . . . .
C93 C 0.5908(2) 0.72089(15) 0.51658(16) 0.0201(7) Uani 1 1 d . . . . .
C138 C 0.6474(3) 0.67705(16) 0.67671(18) 0.0291(9) Uani 1 1 d . . . . .
H13D H 0.657040 0.679376 0.631309 0.044 Uiso 1 1 calc GR . . . .
H13E H 0.672325 0.710732 0.686003 0.044 Uiso 1 1 calc GR . . . .
H13F H 0.587064 0.679433 0.697446 0.044 Uiso 1 1 calc GR . . . .
C127 C 0.5956(2) 0.61738(14) 0.81662(17) 0.0184(7) Uani 1 1 d . . . . .
C9 C 1.1113(2) 0.21415(15) 0.51493(17) 0.0246(8) Uani 1 1 d . . . . .
C4 C 1.2142(3) 0.26165(17) 0.7896(2) 0.0322(10) Uani 1 1 d . . . . .
H4 H 1.218891 0.225262 0.816533 0.039 Uiso 1 1 calc R . . . .
C160 C 0.2099(3) 0.24586(15) 1.0101(2) 0.0282(9) Uani 1 1 d . . . . .
C47 C 0.5991(2) 0.06014(16) 0.98395(17) 0.0228(8) Uani 1 1 d . . . . .
H47 H 0.572380 0.025854 1.008556 0.027 Uiso 1 1 calc R . . . .
C133 C 0.5035(2) 0.62785(15) 0.92931(17) 0.0202(7) Uani 1 1 d . . . . .
C102 C 0.0613(2) 0.57601(17) 0.99723(18) 0.0269(9) Uani 1 1 d . . . . .
H102 H 0.010823 0.576154 1.030465 0.032 Uiso 1 1 calc R . . . .
C53 C 0.7142(2) -0.01369(15) 0.92857(17) 0.0206(8) Uani 1 1 d . . . . .
C52 C 0.7150(2) 0.21666(16) 0.80325(17) 0.0227(8) Uani 1 1 d . . . . .
H52A H 0.745665 0.179094 0.789087 0.034 Uiso 1 1 calc GR . . . .
H52B H 0.742847 0.251371 0.776614 0.034 Uiso 1 1 calc GR . . . .
H52C H 0.657572 0.218082 0.800485 0.034 Uiso 1 1 calc GR . . . .
C88 C 0.7272(2) 0.87084(17) 0.75087(19) 0.0288(9) Uani 1 1 d . . . . .
H88 H 0.766466 0.900596 0.742119 0.035 Uiso 1 1 calc R . . . .
C55 C 0.7295(3) -0.02484(16) 0.86010(18) 0.0283(9) Uani 1 1 d . . . . .
H55A H 0.677302 -0.015380 0.848237 0.042 Uiso 1 1 calc GR . . . .
H55B H 0.748682 -0.067341 0.855831 0.042 Uiso 1 1 calc GR . . . .
H55C H 0.772247 0.001120 0.832635 0.042 Uiso 1 1 calc GR . . . .
C101 C 0.0869(2) 0.62898(17) 0.95957(18) 0.0246(8) Uani 1 1 d . . . . .
H101 H 0.052192 0.665304 0.966558 0.029 Uiso 1 1 calc R . . . .
C99 C 0.2135(2) 0.57602(15) 0.90160(16) 0.0190(7) Uani 1 1 d . . . . .
C87 C 0.6686(2) 0.87593(16) 0.71803(18) 0.0243(8) Uani 1 1 d . . . . .
H87 H 0.667412 0.909332 0.686759 0.029 Uiso 1 1 calc R . . . .
C8 C 1.0514(2) 0.25860(14) 0.55193(16) 0.0186(7) Uani 1 1 d . . . . .
C3 C 1.1494(2) 0.27208(15) 0.76216(17) 0.0243(8) Uani 1 1 d . . . . .
H3 H 1.108997 0.243179 0.770582 0.029 Uiso 1 1 calc R . . . .
C42 C 1.0003(3) -0.04069(16) 0.81208(19) 0.0303(9) Uani 1 1 d . . . . .
H42A H 1.035074 -0.008347 0.787270 0.045 Uiso 1 1 calc GR . . . .
H42B H 1.023935 -0.060129 0.845807 0.045 Uiso 1 1 calc GR . . . .
H42C H 0.943335 -0.023565 0.830224 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.8519(2) 0.38033(14) 0.74394(17) 0.0176(7) Uani 1 1 d . . . . .
C56 C 0.6571(3) -0.06163(17) 0.9701(2) 0.0358(10) Uani 1 1 d . . . . .
H56A H 0.649051 -0.057630 1.014273 0.054 Uiso 1 1 calc GR . . . .
H56B H 0.682857 -0.102031 0.961322 0.054 Uiso 1 1 calc GR . . . .
H56C H 0.602731 -0.055866 0.961109 0.054 Uiso 1 1 calc GR . . . .
C100 C 0.1618(2) 0.63083(16) 0.91172(17) 0.0209(8) Uani 1 1 d . . . . .
C98 C 0.5947(2) 0.65937(15) 0.53787(17) 0.0225(8) Uani 1 1 d . . . . .
H98 H 0.554413 0.644058 0.574879 0.027 Uiso 1 1 calc R . . . .
C86 C 0.6109(2) 0.83211(14) 0.73058(17) 0.0197(7) Uani 1 1 d . . . . .
C23 C 0.8125(2) 0.40225(14) 0.80529(16) 0.0169(7) Uani 1 1 d . . . . .
C103 C 0.1105(2) 0.52280(17) 0.98567(18) 0.0253(8) Uani 1 1 d . . . . .
H103 H 0.092205 0.486353 1.011129 0.030 Uiso 1 1 calc R . . . .
C131 C 0.7461(2) 0.61323(16) 0.79353(18) 0.0257(8) Uani 1 1 d . . . . .
H131 H 0.800104 0.610249 0.764403 0.031 Uiso 1 1 calc R . . . .
C19 C 0.5982(3) 0.24059(19) 0.5715(2) 0.0336(10) Uani 1 1 d . . . . .
H19 H 0.551556 0.225859 0.564076 0.040 Uiso 1 1 calc R . . . .
C72 C 0.2072(2) 0.77564(15) 0.60172(17) 0.0212(8) Uani 1 1 d . . . . .
C28 C 0.8420(2) 0.37675(15) 0.85632(17) 0.0220(8) Uani 1 1 d . . . . .
H28 H 0.886703 0.346145 0.851075 0.026 Uiso 1 1 calc R . . . .
C125 C 0.4794(3) 0.35096(17) 0.7982(2) 0.0346(10) Uani 1 1 d . . . . .
H12G H 0.419609 0.361788 0.815905 0.052 Uiso 1 1 calc GR . . . .
H12H H 0.504876 0.336451 0.832171 0.052 Uiso 1 1 calc GR . . . .
H12I H 0.486365 0.318997 0.771340 0.052 Uiso 1 1 calc GR . . . .
C76 C 0.1024(3) 0.7829(2) 0.5473(2) 0.0405(11) Uani 1 1 d . . . . .
H76 H 0.075885 0.804322 0.517699 0.049 Uiso 1 1 calc R . . . .
C70 C 0.9933(2) 0.18785(16) 0.9112(2) 0.0302(9) Uani 1 1 d . . . . .
H70A H 1.032298 0.216259 0.913414 0.045 Uiso 1 1 calc GR . . . .
H70B H 0.939546 0.194584 0.942586 0.045 Uiso 1 1 calc GR . . . .
H70C H 0.984946 0.194266 0.869274 0.045 Uiso 1 1 calc GR . . . .
C54 C 0.7967(2) -0.02461(16) 0.94683(18) 0.0260(8) Uani 1 1 d . . . . .
H54A H 0.834973 0.005890 0.922472 0.039 Uiso 1 1 calc GR . . . .
H54B H 0.822352 -0.065018 0.938006 0.039 Uiso 1 1 calc GR . . . .
H54C H 0.785231 -0.021643 0.991642 0.039 Uiso 1 1 calc GR . . . .
C159 C 0.2693(3) 0.25024(17) 1.0403(2) 0.0342(10) Uani 1 1 d . . . . .
H159 H 0.252469 0.262783 1.080997 0.041 Uiso 1 1 calc R . . . .
C111 C 0.2487(2) 0.44820(17) 0.85723(19) 0.0292(9) Uani 1 1 d . . . . .
H11A H 0.282626 0.479151 0.828575 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.194208 0.450164 0.848911 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.277448 0.408115 0.850802 0.044 Uiso 1 1 calc GR . . . .
C123 C 0.5223(2) 0.40701(16) 0.75890(19) 0.0237(8) Uani 1 1 d . . . . .
C45 C 0.5991(2) 0.16735(15) 0.95815(17) 0.0219(8) Uani 1 1 d . . . . .
H45 H 0.572580 0.206510 0.964904 0.026 Uiso 1 1 calc R . . . .
C2 C 1.1436(2) 0.32523(14) 0.72205(16) 0.0175(7) Uani 1 1 d . . . . .
C14 C 1.0978(3) 0.15291(16) 0.53049(18) 0.0318(10) Uani 1 1 d . . . . .
H14 H 1.047872 0.140497 0.560730 0.038 Uiso 1 1 calc R . . . .
C136 C 0.5099(3) 0.62631(18) 0.99617(18) 0.0293(9) Uani 1 1 d . . . . .
H13G H 0.540211 0.588406 1.007691 0.044 Uiso 1 1 calc GR . . . .
H13H H 0.453573 0.628938 1.025375 0.044 Uiso 1 1 calc GR . . . .
H13I H 0.540011 0.660597 0.998144 0.044 Uiso 1 1 calc GR . . . .
C49 C 0.7134(2) 0.21892(14) 0.87196(16) 0.0173(7) Uani 1 1 d . . . . .
C6 C 1.2654(3) 0.35790(17) 0.73951(19) 0.0300(9) Uani 1 1 d . . . . .
H6 H 1.304901 0.387292 0.732273 0.036 Uiso 1 1 calc R . . . .
C119 C 0.3331(2) 0.54806(16) 0.63897(18) 0.0251(8) Uani 1 1 d . . . . .
C61 C 1.1875(2) 0.10261(15) 0.88506(19) 0.0258(8) Uani 1 1 d . . . . .
H61 H 1.189145 0.103998 0.926684 0.031 Uiso 1 1 calc R . . . .
C60 C 1.2617(2) 0.09292(17) 0.8390(2) 0.0317(10) Uani 1 1 d . . . . .
H60 H 1.313457 0.086755 0.849120 0.038 Uiso 1 1 calc R . . . .
C141 C 0.9706(2) 0.59127(19) 0.7391(2) 0.0333(10) Uani 1 1 d . . . . .
H141 H 0.954651 0.606854 0.702216 0.040 Uiso 1 1 calc R . . . .
C115 C 0.4073(3) 0.44799(17) 0.6067(2) 0.0319(9) Uani 1 1 d . . . . .
H115 H 0.381159 0.454004 0.573818 0.038 Uiso 1 1 calc R . . . .
C112 C 0.3201(2) 0.45756(15) 0.93935(17) 0.0226(8) Uani 1 1 d . . . . .
H11D H 0.352407 0.419464 0.928632 0.034 Uiso 1 1 calc GR . . . .
H11E H 0.310951 0.460357 0.983968 0.034 Uiso 1 1 calc GR . . . .
H11F H 0.351112 0.491610 0.914201 0.034 Uiso 1 1 calc GR . . . .
C139 C 0.6507(3) 0.56410(17) 0.68500(18) 0.0289(9) Uani 1 1 d . . . . .
H13J H 0.590121 0.565974 0.704833 0.043 Uiso 1 1 calc GR . . . .
H13K H 0.676426 0.525806 0.700578 0.043 Uiso 1 1 calc GR . . . .
H13L H 0.661711 0.566695 0.639444 0.043 Uiso 1 1 calc GR . . . .
C57 C 1.1093(2) 0.10880(14) 0.80951(18) 0.0212(8) Uani 1 1 d . . . . .
C104 C 0.1855(2) 0.52046(15) 0.93838(17) 0.0196(7) Uani 1 1 d . . . . .
C18 C 0.6397(3) 0.28640(19) 0.5311(2) 0.0352(10) Uani 1 1 d . . . . .
H18 H 0.621695 0.303213 0.495476 0.042 Uiso 1 1 calc R . . . .
C67 C 1.0299(2) 0.12212(15) 0.92415(18) 0.0233(8) Uani 1 1 d . . . . .
C35 C 0.8235(3) 0.05840(18) 0.6432(2) 0.0401(12) Uani 1 1 d . . . . .
C145 C 0.9949(3) 0.6059(2) 0.8344(2) 0.0394(11) Uani 1 1 d . . . . .
H145 H 0.994847 0.631799 0.864238 0.047 Uiso 1 1 calc R . . . .
C161 C 0.1189(3) 0.26192(19) 1.0412(2) 0.0395(11) Uani 1 1 d . . . . .
H16A H 0.112880 0.301246 1.056641 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.097751 0.230938 1.076343 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.086914 0.264039 1.010704 0.059 Uiso 1 1 calc GR . . . .
C46 C 0.5608(2) 0.11721(16) 0.99423(18) 0.0245(8) Uani 1 1 d . . . . .
H46 H 0.509063 0.121903 1.025585 0.029 Uiso 1 1 calc R . . . .
C37 C 0.8768(3) 0.1117(2) 0.6224(3) 0.0516(14) Uani 1 1 d . . . . .
H37A H 0.918066 0.106285 0.582106 0.077 Uiso 1 1 calc GR . . . .
H37B H 0.905722 0.114477 0.653804 0.077 Uiso 1 1 calc GR . . . .
H37C H 0.841097 0.148863 0.617841 0.077 Uiso 1 1 calc GR . . . .
C132 C 0.6757(2) 0.61483(15) 0.77174(17) 0.0209(8) Uani 1 1 d . . . . .
C97 C 0.6569(2) 0.62021(17) 0.50555(18) 0.0255(8) Uani 1 1 d . . . . .
H97 H 0.659467 0.578313 0.520600 0.031 Uiso 1 1 calc R . . . .
C20 C 0.6247(3) 0.21603(19) 0.6230(2) 0.0376(11) Uani 1 1 d . . . . .
H20 H 0.596690 0.183875 0.650963 0.045 Uiso 1 1 calc R . . . .
C109 C 0.2357(2) 0.45952(16) 0.92571(18) 0.0237(8) Uani 1 1 d . . . . .
C121 C 0.2603(2) 0.55202(16) 0.69943(19) 0.0273(9) Uani 1 1 d . . . . .
H12J H 0.282751 0.553689 0.734685 0.041 Uiso 1 1 calc GR . . . .
H12K H 0.228159 0.516307 0.707795 0.041 Uiso 1 1 calc GR . . . .
H12L H 0.223700 0.588566 0.694207 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.8056(3) 0.39638(18) 0.91450(19) 0.0323(9) Uani 1 1 d . . . . .
H27 H 0.825882 0.379726 0.949136 0.039 Uiso 1 1 calc R . . . .
C58 C 1.1858(3) 0.10053(15) 0.76145(18) 0.0283(9) Uani 1 1 d . . . . .
C59 C 1.2597(3) 0.09232(16) 0.7784(2) 0.0335(10) Uani 1 1 d . . . . .
H59 H 1.311003 0.086042 0.747001 0.040 Uiso 1 1 calc R . . . .
C108 C 0.1954(2) 0.68621(18) 0.80183(17) 0.0290(9) Uani 1 1 d . . . . .
H10A H 0.234227 0.651709 0.787647 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.216225 0.723517 0.775978 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.140127 0.680677 0.797919 0.043 Uiso 1 1 calc GR . . . .
C110 C 0.1899(3) 0.40611(17) 0.9684(2) 0.0358(10) Uani 1 1 d . . . . .
H11G H 0.134694 0.405745 0.961780 0.054 Uiso 1 1 calc GR . . . .
H11H H 0.183052 0.410555 1.012308 0.054 Uiso 1 1 calc GR . . . .
H11I H 0.222666 0.368072 0.958136 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.7476(2) 0.44738(15) 0.81332(18) 0.0242(8) Uani 1 1 d . . . . .
H24 H 0.728647 0.465765 0.778524 0.029 Uiso 1 1 calc R . . . .
C84 C 0.3156(2) 0.85229(17) 0.86638(18) 0.0270(8) Uani 1 1 d . . . . .
H84 H 0.357152 0.819870 0.856873 0.032 Uiso 1 1 calc R . . . .
C65 C 1.1543(3) 0.16468(17) 0.6684(2) 0.0392(11) Uani 1 1 d . . . . .
H65A H 1.094953 0.170772 0.691109 0.059 Uiso 1 1 calc GR . . . .
H65B H 1.160363 0.166690 0.623474 0.059 Uiso 1 1 calc GR . . . .
H65C H 1.185112 0.196320 0.675414 0.059 Uiso 1 1 calc GR . . . .
C134 C 0.4498(2) 0.57496(16) 0.93159(18) 0.0246(8) Uani 1 1 d . . . . .
H13M H 0.468140 0.558769 0.891208 0.037 Uiso 1 1 calc GR . . . .
H13N H 0.390761 0.589850 0.940088 0.037 Uiso 1 1 calc GR . . . .
H13O H 0.456688 0.542940 0.964900 0.037 Uiso 1 1 calc GR . . . .
C74 C 0.1119(3) 0.69770(18) 0.62331(19) 0.0314(9) Uani 1 1 d . . . . .
H74 H 0.092369 0.660232 0.645503 0.038 Uiso 1 1 calc R . . . .
C105 C 0.1886(2) 0.69048(16) 0.87087(17) 0.0236(8) Uani 1 1 d . . . . .
C124 C 0.6163(2) 0.38924(18) 0.7315(2) 0.0321(9) Uani 1 1 d . . . . .
H12M H 0.622935 0.355344 0.707080 0.048 Uiso 1 1 calc GR . . . .
H12N H 0.642084 0.377208 0.765684 0.048 Uiso 1 1 calc GR . . . .
H12O H 0.643464 0.423868 0.704159 0.048 Uiso 1 1 calc GR . . . .
C140 C 0.7806(3) 0.6145(2) 0.66302(19) 0.0348(10) Uani 1 1 d . . . . .
H14A H 0.785178 0.616539 0.618312 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.809130 0.576630 0.676687 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.806548 0.648846 0.669962 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.6919(3) 0.23799(17) 0.63425(19) 0.0298(9) Uani 1 1 d . . . . .
H21 H 0.709311 0.221241 0.670204 0.036 Uiso 1 1 calc R . . . .
C13 C 1.1574(3) 0.10995(18) 0.5018(2) 0.0429(12) Uani 1 1 d . . . . .
H13 H 1.148280 0.068192 0.512833 0.051 Uiso 1 1 calc R . . . .
C157 C 0.3788(3) 0.21770(17) 0.9524(2) 0.0361(10) Uani 1 1 d . . . . .
H157 H 0.436376 0.208098 0.932910 0.043 Uiso 1 1 calc R . . . .
C96 C 0.7147(3) 0.64217(19) 0.4517(2) 0.0368(10) Uani 1 1 d . . . . .
H96 H 0.757385 0.615403 0.429513 0.044 Uiso 1 1 calc R . . . .
C158 C 0.3533(3) 0.23643(18) 1.0117(2) 0.0420(12) Uani 1 1 d . . . . .
H158 H 0.393719 0.239797 1.032801 0.050 Uiso 1 1 calc R . . . .
C50 C 0.6616(2) 0.27751(15) 0.89171(18) 0.0263(8) Uani 1 1 d . . . . .
H50A H 0.605443 0.277234 0.886790 0.039 Uiso 1 1 calc GR . . . .
H50B H 0.689060 0.312430 0.865248 0.039 Uiso 1 1 calc GR . . . .
H50C H 0.657131 0.280214 0.935662 0.039 Uiso 1 1 calc GR . . . .
C73 C 0.1775(2) 0.72093(16) 0.63482(18) 0.0264(8) Uani 1 1 d . . . . .
H73 H 0.202684 0.699769 0.665352 0.032 Uiso 1 1 calc R . . . .
C116 C 0.4577(3) 0.39591(18) 0.6130(2) 0.0361(10) Uani 1 1 d . . . . .
H116 H 0.468121 0.367295 0.583920 0.043 Uiso 1 1 calc R . . . .
C120 C 0.2916(3) 0.54557(18) 0.5868(2) 0.0350(10) Uani 1 1 d . . . . .
H12P H 0.252170 0.581110 0.584919 0.052 Uiso 1 1 calc GR . . . .
H12Q H 0.261581 0.508767 0.595846 0.052 Uiso 1 1 calc GR . . . .
H12R H 0.334739 0.545249 0.546448 0.052 Uiso 1 1 calc GR . . . .
C107 C 0.2709(2) 0.70603(16) 0.87936(18) 0.0268(9) Uani 1 1 d . . . . .
H10D H 0.259354 0.724096 0.918376 0.040 Uiso 1 1 calc GR . . . .
H10E H 0.298165 0.734840 0.843875 0.040 Uiso 1 1 calc GR . . . .
H10F H 0.307943 0.669086 0.881275 0.040 Uiso 1 1 calc GR . . . .
C63 C 1.1891(3) 0.10333(16) 0.69189(19) 0.0313(10) Uani 1 1 d . . . . .
C117 C 0.4929(3) 0.38594(17) 0.6620(2) 0.0319(10) Uani 1 1 d . . . . .
H117 H 0.525755 0.349176 0.667193 0.038 Uiso 1 1 calc R . . . .
C51 C 0.8004(2) 0.22397(15) 0.87887(17) 0.0203(8) Uani 1 1 d . . . . .
H51A H 0.794849 0.240012 0.918215 0.030 Uiso 1 1 calc GR . . . .
H51B H 0.831590 0.251260 0.843560 0.030 Uiso 1 1 calc GR . . . .
H51C H 0.830596 0.183875 0.879271 0.030 Uiso 1 1 calc GR . . . .
C77 C 0.1686(3) 0.80635(18) 0.5577(2) 0.0359(10) Uani 1 1 d . . . . .
H77 H 0.188194 0.843572 0.534832 0.043 Uiso 1 1 calc R . . . .
C15 C 0.8078(2) 0.30525(15) 0.60597(16) 0.0182(7) Uani 1 1 d . . . . .
C83 C 0.2846(3) 0.8661(2) 0.9273(2) 0.0405(11) Uani 1 1 d . . . . .
H83 H 0.305545 0.843666 0.959567 0.049 Uiso 1 1 calc R . . . .
C146 C 0.9696(2) 0.62988(17) 0.7819(2) 0.0301(9) Uani 1 1 d . . . . .
C26 C 0.7394(3) 0.44036(18) 0.9220(2) 0.0353(10) Uani 1 1 d . . . . .
H26 H 0.713865 0.453209 0.962138 0.042 Uiso 1 1 calc R . . . .
C5 C 1.2725(3) 0.30435(18) 0.7779(2) 0.0339(10) Uani 1 1 d . . . . .
H5 H 1.317426 0.296784 0.796297 0.041 Uiso 1 1 calc R . . . .
C40 C 1.0874(3) -0.1156(2) 0.7448(2) 0.0412(11) Uani 1 1 d . . . . .
H40A H 1.086138 -0.152941 0.727576 0.062 Uiso 1 1 calc GR . . . .
H40B H 1.113428 -0.124665 0.779201 0.062 Uiso 1 1 calc GR . . . .
H40C H 1.119928 -0.086814 0.711897 0.062 Uiso 1 1 calc GR . . . .
C41 C 0.9462(3) -0.13835(19) 0.8149(2) 0.0463(12) Uani 1 1 d . . . . .
H41A H 0.888540 -0.121980 0.831999 0.069 Uiso 1 1 calc GR . . . .
H41B H 0.971195 -0.152584 0.849225 0.069 Uiso 1 1 calc GR . . . .
H41C H 0.946295 -0.172192 0.791887 0.069 Uiso 1 1 calc GR . . . .
C12 C 1.2303(3) 0.12770(19) 0.4573(2) 0.0426(11) Uani 1 1 d . . . . .
H12 H 1.271167 0.098035 0.438337 0.051 Uiso 1 1 calc R . . . .
C64 C 1.1485(3) 0.05236(19) 0.6796(2) 0.0439(12) Uani 1 1 d . . . . .
H64A H 1.172831 0.013836 0.695991 0.066 Uiso 1 1 calc GR . . . .
H64B H 1.157820 0.053538 0.634351 0.066 Uiso 1 1 calc GR . . . .
H64C H 1.088276 0.056231 0.700415 0.066 Uiso 1 1 calc GR . . . .
C156 C 0.3199(3) 0.21323(18) 0.9222(2) 0.0338(10) Uani 1 1 d . . . . .
H156 H 0.336342 0.200510 0.881661 0.041 Uiso 1 1 calc R . . . .
C82 C 0.2230(3) 0.9125(2) 0.9412(2) 0.0510(14) Uani 1 1 d . . . . .
H82 H 0.201008 0.921506 0.983200 0.061 Uiso 1 1 calc R . . . .
C68 C 1.0437(3) 0.11604(19) 0.98931(19) 0.0331(9) Uani 1 1 d . . . . .
H68A H 1.067693 0.075152 0.999351 0.050 Uiso 1 1 calc GR . . . .
H68B H 0.990012 0.123370 1.020628 0.050 Uiso 1 1 calc GR . . . .
H68C H 1.082153 0.145696 0.989595 0.050 Uiso 1 1 calc GR . . . .
C137 C 0.6877(2) 0.61685(16) 0.70084(17) 0.0250(8) Uani 1 1 d . . . . .
C106 C 0.1244(3) 0.74458(17) 0.8904(2) 0.0371(11) Uani 1 1 d . . . . .
H10G H 0.070661 0.737517 0.884660 0.056 Uiso 1 1 calc GR . . . .
H10H H 0.145019 0.781820 0.864299 0.056 Uiso 1 1 calc GR . . . .
H10I H 0.116891 0.748559 0.934537 0.056 Uiso 1 1 calc GR . . . .
C152 C 0.4818(3) 1.0437(2) 0.7544(2) 0.0420(11) Uani 1 1 d . . . . .
H152 H 0.470282 1.019742 0.726804 0.050 Uiso 1 1 calc R . . . .
C91 C 0.6122(3) 0.78402(16) 0.77710(19) 0.0296(9) Uani 1 1 d . . . . .
H91 H 0.572600 0.754456 0.786324 0.036 Uiso 1 1 calc R . . . .
C69 C 0.9660(2) 0.07566(17) 0.92858(19) 0.0289(9) Uani 1 1 d . . . . .
H69A H 0.914439 0.097108 0.921990 0.043 Uiso 1 1 calc GR . . . .
H69B H 0.953446 0.051986 0.970145 0.043 Uiso 1 1 calc GR . . . .
H69C H 0.989813 0.048516 0.896399 0.043 Uiso 1 1 calc GR . . . .
C150 C 0.5030(3) 1.1406(2) 0.7782(3) 0.0559(14) Uani 1 1 d . . . . .
H150 H 0.504403 1.183236 0.768088 0.067 Uiso 1 1 calc R . . . .
C10 C 1.1839(3) 0.23164(18) 0.4687(2) 0.0452(12) Uani 1 1 d . . . . .
H10 H 1.192631 0.273376 0.456640 0.054 Uiso 1 1 calc R . . . .
C94 C 0.6494(3) 0.74210(18) 0.4619(2) 0.0450(13) Uani 1 1 d . . . . .
H94 H 0.647080 0.783884 0.446353 0.054 Uiso 1 1 calc R . . . .
C25 C 0.7104(3) 0.46559(17) 0.87199(19) 0.0315(9) Uani 1 1 d . . . . .
H25 H 0.664818 0.495542 0.877692 0.038 Uiso 1 1 calc R . . . .
C154 C 0.4871(3) 0.9495(2) 0.8307(2) 0.0541(13) Uani 1 1 d . . . . .
H15A H 0.437777 0.943501 0.866922 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.537303 0.931523 0.842406 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.481154 0.930143 0.796195 0.081 Uiso 1 1 calc GR . . . .
C149 C 0.5185(3) 1.1121(2) 0.8324(2) 0.0495(13) Uani 1 1 d . . . . .
H149 H 0.533243 1.135224 0.859167 0.059 Uiso 1 1 calc R . . . .
C90 C 0.6709(3) 0.77892(17) 0.8101(2) 0.0361(11) Uani 1 1 d . . . . .
H90 H 0.671739 0.745868 0.841778 0.043 Uiso 1 1 calc R . . . .
C32 C 0.9208(4) -0.1032(2) 0.6315(3) 0.0545(14) Uani 1 1 d . . . . .
H32 H 0.924248 -0.134131 0.606098 0.065 Uiso 1 1 calc R . . . .
C66 C 1.2822(3) 0.0982(2) 0.6496(2) 0.0471(13) Uani 1 1 d . . . . .
H66A H 1.313321 0.129051 0.657745 0.071 Uiso 1 1 calc GR . . . .
H66B H 1.283183 0.104347 0.605377 0.071 Uiso 1 1 calc GR . . . .
H66C H 1.308271 0.057946 0.659482 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.9586(3) -0.1130(2) 0.6794(2) 0.0460(12) Uani 1 1 d . . . . .
H33 H 0.985913 -0.151542 0.687514 0.055 Uiso 1 1 calc R . . . .
C80 C 0.2254(3) 0.93352(17) 0.8330(2) 0.0342(10) Uani 1 1 d . . . . .
H80 H 0.206000 0.957483 0.800765 0.041 Uiso 1 1 calc R . . . .
C38 C 0.7771(4) 0.0558(2) 0.5945(3) 0.0640(17) Uani 1 1 d . . . . .
H38A H 0.741926 0.093443 0.590813 0.096 Uiso 1 1 calc GR . . . .
H38B H 0.741789 0.021520 0.607687 0.096 Uiso 1 1 calc GR . . . .
H38C H 0.817708 0.050768 0.553825 0.096 Uiso 1 1 calc GR . . . .
C31 C 0.8780(3) -0.0481(2) 0.6207(2) 0.0477(13) Uani 1 1 d . . . . .
H31 H 0.850749 -0.041979 0.588538 0.057 Uiso 1 1 calc R . . . .
C30 C 0.8741(3) -0.00110(18) 0.6563(2) 0.0408(11) Uani 1 1 d . . . . .
C153 C 0.4949(3) 1.0158(2) 0.8105(2) 0.0380(10) Uani 1 1 d . . . . .
C151 C 0.4850(3) 1.1052(2) 0.7378(2) 0.0532(14) Uani 1 1 d . . . . .
H151 H 0.475084 1.123648 0.699472 0.064 Uiso 1 1 calc R . . . .
C36 C 0.7518(3) 0.0707(2) 0.7042(2) 0.0429(11) Uani 1 1 d . . . . .
H36A H 0.776429 0.074785 0.737759 0.064 Uiso 1 1 calc GR . . . .
H36B H 0.715768 0.036851 0.717315 0.064 Uiso 1 1 calc GR . . . .
H36C H 0.718494 0.108102 0.695675 0.064 Uiso 1 1 calc GR . . . .
C71 C 0.2795(2) 0.79843(15) 0.61397(17) 0.0209(8) Uani 1 1 d . . . . .
C11 C 1.2435(3) 0.1882(2) 0.4403(2) 0.0519(14) Uani 1 1 d . . . . .
H11 H 1.293056 0.200310 0.409378 0.062 Uiso 1 1 calc R . . . .
C148 C 0.5131(3) 1.0514(2) 0.8488(2) 0.0443(12) Uani 1 1 d . . . . .
H148 H 0.522153 1.033298 0.887517 0.053 Uiso 1 1 calc R . . . .
C144 C 1.0200(3) 0.5461(2) 0.8446(2) 0.0495(13) Uani 1 1 d . . . . .
H144 H 1.037993 0.531115 0.880700 0.059 Uiso 1 1 calc R . . . .
C95 C 0.7111(3) 0.7027(2) 0.4298(2) 0.0594(17) Uani 1 1 d . . . . .
H95 H 0.751132 0.717649 0.392487 0.071 Uiso 1 1 calc R . . . .
C147 C 0.9416(3) 0.6961(2) 0.7710(3) 0.0538(14) Uani 1 1 d . . . . .
H14D H 0.983809 0.720826 0.775178 0.081 Uiso 1 1 calc GR . . . .
H14E H 0.888155 0.704842 0.801973 0.081 Uiso 1 1 calc GR . . . .
H14F H 0.934771 0.705669 0.728720 0.081 Uiso 1 1 calc GR . . . .
C89 C 0.7286(3) 0.82221(17) 0.7967(2) 0.0334(10) Uani 1 1 d . . . . .
H89 H 0.769319 0.818524 0.819082 0.040 Uiso 1 1 calc R . . . .
C81 C 0.1936(3) 0.9457(2) 0.8944(3) 0.0540(15) Uani 1 1 d . . . . .
H81 H 0.150990 0.977350 0.904417 0.065 Uiso 1 1 calc R . . . .
C143 C 1.0194(3) 0.5074(2) 0.8028(3) 0.0534(14) Uani 1 1 d . . . . .
H143 H 1.035654 0.465563 0.810229 0.064 Uiso 1 1 calc R . . . .
S6' S 0.32898(13) 0.85663(8) 0.56344(9) 0.0224(4) Uani 0.55 1 d . . P A 1
S5' S 0.32390(14) 0.92069(9) 0.68837(11) 0.0194(4) Uani 0.55 1 d . . P A 1
S6 S 0.29764(16) 0.87310(10) 0.59165(13) 0.0237(5) Uani 0.45 1 d . . P A 2
S7' S 0.53576(15) 0.83705(10) 0.53217(11) 0.0211(5) Uani 0.55 1 d . . P A 1
S5 S 0.35312(18) 0.92772(11) 0.70078(14) 0.0204(6) Uani 0.45 1 d . . P A 2
S7 S 0.49856(19) 0.83360(12) 0.52624(14) 0.0236(6) Uani 0.45 1 d . . P A 2
O9 O 0.3252(5) 0.8148(4) 0.7485(4) 0.0168(17) Uani 0.45 1 d . . P A 2
O9' O 0.3614(4) 0.8172(3) 0.7495(4) 0.0175(14) Uani 0.55 1 d . . P A 1
S8' S 0.52526(18) 0.90182(11) 0.65499(12) 0.0182(5) Uani 0.55 1 d . . P A 1
S8 S 0.5467(2) 0.88829(14) 0.63667(15) 0.0189(6) Uani 0.45 1 d . . P A 2
O10' O 0.5200(3) 0.7852(2) 0.6925(3) 0.0162(11) Uani 0.55 1 d . . P A 1
O10 O 0.4902(4) 0.7965(3) 0.7192(3) 0.0186(13) Uani 0.45 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 V1 2.7605(5) . ?
Pt1 S1 2.3245(9) . ?
Pt1 S3 2.3131(10) . ?
Pt1 S4 2.3222(9) . ?
Pt1 S2 2.3184(9) . ?
Pt2 V2 2.7861(6) . ?
Pt2 S6' 2.320(2) . ?
Pt2 S5' 2.275(2) . ?
Pt2 S6 2.331(2) . ?
Pt2 S7' 2.372(2) . ?
Pt2 S5 2.378(3) . ?
Pt2 S7 2.258(3) . ?
Pt2 S8' 2.317(3) . ?
Pt2 S8 2.311(4) . ?
Nd2 O16 2.144(2) . ?
Nd2 O13 2.477(2) . ?
Nd2 O14 2.185(2) . ?
Nd2 O15 2.183(2) . ?
Nd1 O6 2.142(2) . ?
Nd1 O5 2.470(2) . ?
Nd1 O8 2.177(3) . ?
Nd1 O7 2.185(2) . ?
V1 O1 1.971(2) . ?
V1 O2 1.987(2) . ?
V1 O5 1.629(2) . ?
V1 O4 1.984(2) . ?
V1 O3 1.981(2) . ?
V2 O13 1.630(2) . ?
V2 O11 1.962(3) . ?
V2 O12 1.962(3) . ?
V2 O9 2.046(9) . ?
V2 O9' 1.920(8) . ?
V2 O10' 2.005(6) . ?
V2 O10 1.969(7) . ?
S1 C1 1.708(3) . ?
S3 C15 1.704(3) . ?
S4 C22 1.708(3) . ?
S2 C8 1.709(3) . ?
O6 C29 1.312(4) . ?
O16 C113 1.347(4) . ?
O1 C1 1.263(4) . ?
O2 C8 1.260(4) . ?
O4 C22 1.272(4) . ?
O8 C57 1.353(4) . ?
O7 C43 1.355(4) . ?
O14 C127 1.349(4) . ?
O11 C92 1.238(4) . ?
O15 C99 1.346(4) . ?
O3 C15 1.270(4) . ?
C118 C113 1.418(5) . ?
C118 C123 1.553(5) . ?
C118 C117 1.401(5) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 C119 1.536(5) . ?
C44 C43 1.422(4) . ?
C44 C45 1.388(5) . ?
C44 C49 1.538(4) . ?
C34 C29 1.421(5) . ?
C34 C39 1.517(6) . ?
C34 C33 1.416(6) . ?
C113 C114 1.428(5) . ?
C29 C30 1.428(6) . ?
C7 H7 0.9500 . ?
C7 C2 1.398(5) . ?
C7 C6 1.372(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(6) . ?
C75 C74 1.384(6) . ?
O12 C71 1.256(4) . ?
C79 C78 1.468(5) . ?
C79 C84 1.398(5) . ?
C79 C80 1.386(5) . ?
C48 C43 1.430(4) . ?
C48 C47 1.388(5) . ?
C48 C53 1.548(5) . ?
C128 C129 1.396(5) . ?
C128 C127 1.426(5) . ?
C128 C133 1.534(5) . ?
C129 H129 0.9500 . ?
C129 C130 1.384(5) . ?
C62 C61 1.386(5) . ?
C62 C57 1.422(5) . ?
C62 C67 1.536(5) . ?
C39 C42 1.541(5) . ?
C39 C40 1.528(6) . ?
C39 C41 1.559(6) . ?
C155 H155 0.9500 . ?
C155 C160 1.372(6) . ?
C155 C156 1.384(6) . ?
C85 C86 1.480(5) . ?
C85 S8' 1.708(4) . ?
C85 S8 1.656(5) . ?
C85 O10' 1.271(6) . ?
C85 O10 1.304(7) . ?
C92 C93 1.483(5) . ?
C92 S7' 1.697(4) . ?
C92 S7 1.715(4) . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C135 C133 1.542(5) . ?
C78 S5' 1.735(4) . ?
C78 S5 1.656(4) . ?
C78 O9 1.259(9) . ?
C78 O9' 1.292(8) . ?
C114 C119 1.542(5) . ?
C114 C115 1.384(5) . ?
C1 C2 1.482(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(5) . ?
C17 C18 1.377(6) . ?
C130 H130 0.9500 . ?
C130 C131 1.377(5) . ?
C16 C21 1.394(5) . ?
C16 C15 1.479(5) . ?
C142 H142 0.9500 . ?
C142 C141 1.382(6) . ?
C142 C143 1.399(7) . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C126 C123 1.533(5) . ?
C93 C98 1.391(5) . ?
C93 C94 1.387(5) . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C138 C137 1.536(5) . ?
C127 C132 1.423(5) . ?
C9 C8 1.491(5) . ?
C9 C14 1.392(5) . ?
C9 C10 1.399(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(5) . ?
C4 C5 1.388(5) . ?
C160 C159 1.381(6) . ?
C160 C161 1.505(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.384(5) . ?
C133 C136 1.534(5) . ?
C133 C134 1.555(5) . ?
C102 H102 0.9500 . ?
C102 C101 1.383(5) . ?
C102 C103 1.383(5) . ?
C53 C55 1.539(5) . ?
C53 C56 1.533(5) . ?
C53 C54 1.539(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C49 1.546(5) . ?
C88 H88 0.9500 . ?
C88 C87 1.379(5) . ?
C88 C89 1.387(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C100 1.393(5) . ?
C99 C100 1.427(5) . ?
C99 C104 1.432(5) . ?
C87 H87 0.9500 . ?
C87 C86 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.395(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C22 C23 1.475(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C100 C105 1.536(5) . ?
C98 H98 0.9500 . ?
C98 C97 1.387(5) . ?
C86 C91 1.388(5) . ?
C23 C28 1.400(5) . ?
C23 C24 1.389(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.389(5) . ?
C131 H131 0.9500 . ?
C131 C132 1.401(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.369(6) . ?
C19 C20 1.379(6) . ?
C72 C73 1.398(5) . ?
C72 C77 1.394(5) . ?
C72 C71 1.479(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(5) . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C125 C123 1.541(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.374(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C67 1.550(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C159 H159 0.9500 . ?
C159 C158 1.386(6) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 C109 1.547(5) . ?
C123 C124 1.543(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(5) . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C49 C50 1.538(5) . ?
C49 C51 1.531(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(5) . ?
C119 C121 1.543(5) . ?
C119 C120 1.541(5) . ?
C61 H61 0.9500 . ?
C61 C60 1.384(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.375(6) . ?
C141 H141 0.9500 . ?
C141 C146 1.385(6) . ?
C115 H115 0.9500 . ?
C115 C116 1.377(5) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 C109 1.529(5) . ?
C139 H13J 0.9800 . ?
C139 H13K 0.9800 . ?
C139 H13L 0.9800 . ?
C139 C137 1.529(5) . ?
C57 C58 1.426(5) . ?
C104 C109 1.539(5) . ?
C18 H18 0.9500 . ?
C67 C68 1.534(5) . ?
C67 C69 1.550(5) . ?
C35 C37 1.507(6) . ?
C35 C38 1.532(6) . ?
C35 C30 1.535(6) . ?
C35 C36 1.572(7) . ?
C145 H145 0.9500 . ?
C145 C146 1.384(6) . ?
C145 C144 1.365(6) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C46 H46 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C132 C137 1.542(5) . ?
C97 H97 0.9500 . ?
C97 C96 1.374(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C109 C110 1.541(5) . ?
C121 H12J 0.9800 . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.386(6) . ?
C58 C59 1.387(6) . ?
C58 C63 1.541(6) . ?
C59 H59 0.9500 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C108 C105 1.540(5) . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
C110 H11I 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C84 H84 0.9500 . ?
C84 C83 1.385(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C63 1.513(5) . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C134 H13O 0.9800 . ?
C74 H74 0.9500 . ?
C74 C73 1.374(5) . ?
C105 C107 1.532(5) . ?
C105 C106 1.552(5) . ?
C124 H12M 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C140 C137 1.538(5) . ?
C21 H21 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.387(6) . ?
C157 H157 0.9500 . ?
C157 C158 1.390(6) . ?
C157 C156 1.372(6) . ?
C96 H96 0.9500 . ?
C96 C95 1.374(6) . ?
C158 H158 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C73 H73 0.9500 . ?
C116 H116 0.9500 . ?
C116 C117 1.375(6) . ?
C120 H12P 0.9800 . ?
C120 H12Q 0.9800 . ?
C120 H12R 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C63 C64 1.493(6) . ?
C63 C66 1.573(6) . ?
C117 H117 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C77 H77 0.9500 . ?
C83 H83 0.9500 . ?
C83 C82 1.381(7) . ?
C146 C147 1.512(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.375(6) . ?
C5 H5 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.378(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C156 H156 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.375(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C152 H152 0.9500 . ?
C152 C153 1.388(6) . ?
C152 C151 1.378(6) . ?
C91 H91 0.9500 . ?
C91 C90 1.382(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C150 H150 0.9500 . ?
C150 C149 1.371(7) . ?
C150 C151 1.407(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.383(6) . ?
C25 H25 0.9500 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C154 C153 1.497(6) . ?
C149 H149 0.9500 . ?
C149 C148 1.361(7) . ?
C90 H90 0.9500 . ?
C90 C89 1.387(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(7) . ?
C32 C31 1.381(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C33 H33 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.384(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.402(6) . ?
C153 C148 1.376(6) . ?
C151 H151 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C71 S6' 1.711(4) . ?
C71 S6 1.709(4) . ?
C11 H11 0.9500 . ?
C148 H148 0.9500 . ?
C144 H144 0.9500 . ?
C144 C143 1.375(7) . ?
C95 H95 0.9500 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C89 H89 0.9500 . ?
C81 H81 0.9500 . ?
C143 H143 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
S1 Pt1 V1 90.27(2) . . ?
S3 Pt1 V1 90.42(2) . . ?
S3 Pt1 S1 179.21(3) . . ?
S3 Pt1 S4 90.99(3) . . ?
S3 Pt1 S2 90.81(4) . . ?
S4 Pt1 V1 90.53(2) . . ?
S4 Pt1 S1 88.61(3) . . ?
S2 Pt1 V1 90.52(2) . . ?
S2 Pt1 S1 89.58(3) . . ?
S2 Pt1 S4 177.91(3) . . ?
S6' Pt2 V2 90.38(4) . . ?
S6' Pt2 S7' 90.06(8) . . ?
S5' Pt2 V2 89.96(5) . . ?
S5' Pt2 S6' 92.48(8) . . ?
S5' Pt2 S7' 177.36(8) . . ?
S5' Pt2 S8' 89.31(8) . . ?
S6 Pt2 V2 90.92(5) . . ?
S6 Pt2 S5 89.04(10) . . ?
S7' Pt2 V2 90.77(5) . . ?
S5 Pt2 V2 90.49(6) . . ?
S7 Pt2 V2 90.27(7) . . ?
S7 Pt2 S6 93.04(11) . . ?
S7 Pt2 S5 177.77(10) . . ?
S7 Pt2 S8 91.18(11) . . ?
S8' Pt2 V2 91.15(7) . . ?
S8' Pt2 S6' 177.65(8) . . ?
S8' Pt2 S7' 88.13(8) . . ?
S8 Pt2 V2 89.51(8) . . ?
S8 Pt2 S6 175.76(10) . . ?
S8 Pt2 S5 86.73(10) . . ?
O16 Nd2 O13 112.16(8) . . ?
O16 Nd2 O14 109.22(9) . . ?
O16 Nd2 O15 100.77(9) . . ?
O14 Nd2 O13 88.62(8) . . ?
O15 Nd2 O13 114.73(8) . . ?
O15 Nd2 O14 131.19(9) . . ?
O6 Nd1 O5 112.41(8) . . ?
O6 Nd1 O8 109.63(9) . . ?
O6 Nd1 O7 100.77(9) . . ?
O8 Nd1 O5 89.26(8) . . ?
O8 Nd1 O7 131.57(9) . . ?
O7 Nd1 O5 113.10(8) . . ?
O1 V1 Pt1 82.33(6) . . ?
O1 V1 O2 89.13(10) . . ?
O1 V1 O4 85.06(10) . . ?
O1 V1 O3 164.34(9) . . ?
O2 V1 Pt1 82.18(6) . . ?
O5 V1 Pt1 179.37(9) . . ?
O5 V1 O1 98.24(10) . . ?
O5 V1 O2 97.55(10) . . ?
O5 V1 O4 98.84(10) . . ?
O5 V1 O3 97.35(11) . . ?
O4 V1 Pt1 81.47(6) . . ?
O4 V1 O2 163.24(9) . . ?
O3 V1 Pt1 82.09(7) . . ?
O3 V1 O2 90.27(10) . . ?
O3 V1 O4 91.11(10) . . ?
O13 V2 Pt2 178.99(9) . . ?
O13 V2 O11 97.04(11) . . ?
O13 V2 O12 97.87(11) . . ?
O13 V2 O9 97.9(3) . . ?
O13 V2 O9' 99.9(2) . . ?
O13 V2 O10' 99.04(16) . . ?
O13 V2 O10 97.9(2) . . ?
O11 V2 Pt2 81.98(7) . . ?
O11 V2 O12 90.27(14) . . ?
O11 V2 O9 163.9(3) . . ?
O11 V2 O10' 80.66(19) . . ?
O11 V2 O10 101.4(2) . . ?
O12 V2 Pt2 81.91(7) . . ?
O12 V2 O9 81.8(2) . . ?
O12 V2 O10' 161.65(17) . . ?
O12 V2 O10 159.1(2) . . ?
O9 V2 Pt2 83.0(2) . . ?
O9' V2 Pt2 81.1(2) . . ?
O9' V2 O11 159.4(2) . . ?
O9' V2 O12 98.9(2) . . ?
O9' V2 O10' 85.2(2) . . ?
O10' V2 Pt2 81.06(14) . . ?
O10 V2 Pt2 82.60(18) . . ?
O10 V2 O9 82.5(3) . . ?
C1 S1 Pt1 103.09(12) . . ?
C15 S3 Pt1 103.04(13) . . ?
C22 S4 Pt1 101.88(12) . . ?
C8 S2 Pt1 102.91(12) . . ?
C29 O6 Nd1 178.3(3) . . ?
C113 O16 Nd2 177.5(2) . . ?
C1 O1 V1 133.9(2) . . ?
C8 O2 V1 132.5(2) . . ?
V2 O13 Nd2 173.62(14) . . ?
V1 O5 Nd1 174.17(13) . . ?
C22 O4 V1 135.3(2) . . ?
C57 O8 Nd1 167.5(2) . . ?
C43 O7 Nd1 168.1(2) . . ?
C127 O14 Nd2 166.0(2) . . ?
C92 O11 V2 138.3(2) . . ?
C99 O15 Nd2 167.5(2) . . ?
C15 O3 V1 133.6(2) . . ?
C113 C118 C123 127.4(3) . . ?
C117 C118 C113 117.6(3) . . ?
C117 C118 C123 115.0(3) . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C119 C122 H12A 109.5 . . ?
C119 C122 H12B 109.5 . . ?
C119 C122 H12C 109.5 . . ?
C43 C44 C49 121.3(3) . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 C49 119.8(3) . . ?
C29 C34 C39 128.0(4) . . ?
C33 C34 C29 117.6(4) . . ?
C33 C34 C39 114.4(4) . . ?
O16 C113 C118 121.4(3) . . ?
O16 C113 C114 118.5(3) . . ?
C118 C113 C114 120.1(3) . . ?
O6 C29 C34 121.2(4) . . ?
O6 C29 C30 118.5(3) . . ?
C34 C29 C30 120.0(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C2 120.3(3) . . ?
C76 C75 H75 120.0 . . ?
C76 C75 C74 119.9(4) . . ?
C74 C75 H75 120.0 . . ?
C71 O12 V2 139.0(2) . . ?
C84 C79 C78 117.3(3) . . ?
C80 C79 C78 122.9(4) . . ?
C80 C79 C84 119.7(4) . . ?
C43 C48 C53 121.5(3) . . ?
C47 C48 C43 118.1(3) . . ?
C47 C48 C53 120.3(3) . . ?
C129 C128 C127 118.9(3) . . ?
C129 C128 C133 119.8(3) . . ?
C127 C128 C133 121.2(3) . . ?
C128 C129 H129 119.4 . . ?
C130 C129 C128 121.3(4) . . ?
C130 C129 H129 119.4 . . ?
C61 C62 C57 118.6(4) . . ?
C61 C62 C67 120.4(3) . . ?
C57 C62 C67 121.0(3) . . ?
C34 C39 C42 117.4(3) . . ?
C34 C39 C40 111.5(4) . . ?
C34 C39 C41 107.9(4) . . ?
C42 C39 C41 104.4(3) . . ?
C40 C39 C42 107.7(3) . . ?
C40 C39 C41 107.3(3) . . ?
C160 C155 H155 118.9 . . ?
C160 C155 C156 122.2(4) . . ?
C156 C155 H155 118.9 . . ?
C86 C85 S8' 118.5(3) . . ?
C86 C85 S8 120.7(3) . . ?
O10' C85 C86 118.0(4) . . ?
O10' C85 S8' 123.1(4) . . ?
O10 C85 C86 115.1(4) . . ?
O10 C85 S8 123.7(4) . . ?
O11 C92 C93 117.3(3) . . ?
O11 C92 S7' 125.2(3) . . ?
O11 C92 S7 118.6(3) . . ?
C93 C92 S7' 116.1(3) . . ?
C93 C92 S7 122.8(3) . . ?
O7 C43 C44 119.9(3) . . ?
O7 C43 C48 120.5(3) . . ?
C44 C43 C48 119.7(3) . . ?
H13A C135 H13B 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C133 C135 H13A 109.5 . . ?
C133 C135 H13B 109.5 . . ?
C133 C135 H13C 109.5 . . ?
C79 C78 S5' 123.0(3) . . ?
C79 C78 S5 114.6(3) . . ?
O9 C78 C79 116.6(5) . . ?
O9 C78 S5 128.7(5) . . ?
O9' C78 C79 117.0(4) . . ?
O9' C78 S5' 119.6(4) . . ?
C113 C114 C119 121.6(3) . . ?
C115 C114 C113 118.3(3) . . ?
C115 C114 C119 120.1(3) . . ?
O1 C1 S1 123.4(3) . . ?
O1 C1 C2 117.1(3) . . ?
C2 C1 S1 119.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C129 C130 H130 120.3 . . ?
C131 C130 C129 119.5(4) . . ?
C131 C130 H130 120.3 . . ?
C17 C16 C21 118.4(3) . . ?
C17 C16 C15 123.0(3) . . ?
C21 C16 C15 118.6(3) . . ?
C141 C142 H142 120.1 . . ?
C141 C142 C143 119.8(4) . . ?
C143 C142 H142 120.1 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C123 C126 H12D 109.5 . . ?
C123 C126 H12E 109.5 . . ?
C123 C126 H12F 109.5 . . ?
C98 C93 C92 118.8(3) . . ?
C94 C93 C92 122.4(3) . . ?
C94 C93 C98 118.7(3) . . ?
H13D C138 H13E 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C137 C138 H13D 109.5 . . ?
C137 C138 H13E 109.5 . . ?
C137 C138 H13F 109.5 . . ?
O14 C127 C128 119.7(3) . . ?
O14 C127 C132 120.3(3) . . ?
C132 C127 C128 120.0(3) . . ?
C14 C9 C8 118.7(3) . . ?
C14 C9 C10 119.1(3) . . ?
C10 C9 C8 121.9(3) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C155 C160 C159 118.3(4) . . ?
C155 C160 C161 121.8(4) . . ?
C159 C160 C161 120.0(4) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 C48 122.4(3) . . ?
C46 C47 H47 118.8 . . ?
C128 C133 C135 109.0(3) . . ?
C128 C133 C134 110.6(3) . . ?
C135 C133 C134 112.0(3) . . ?
C136 C133 C128 113.1(3) . . ?
C136 C133 C135 106.2(3) . . ?
C136 C133 C134 106.0(3) . . ?
C101 C102 H102 120.6 . . ?
C101 C102 C103 118.9(4) . . ?
C103 C102 H102 120.6 . . ?
C55 C53 C48 111.2(3) . . ?
C55 C53 C54 110.2(3) . . ?
C56 C53 C48 111.6(3) . . ?
C56 C53 C55 107.2(3) . . ?
C56 C53 C54 106.2(3) . . ?
C54 C53 C48 110.2(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
C87 C88 H88 120.1 . . ?
C87 C88 C89 119.9(3) . . ?
C89 C88 H88 120.1 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C102 C101 H101 118.9 . . ?
C102 C101 C100 122.1(3) . . ?
C100 C101 H101 118.9 . . ?
O15 C99 C100 119.8(3) . . ?
O15 C99 C104 120.5(3) . . ?
C100 C99 C104 119.6(3) . . ?
C88 C87 H87 119.9 . . ?
C88 C87 C86 120.2(3) . . ?
C86 C87 H87 119.9 . . ?
O2 C8 S2 124.0(3) . . ?
O2 C8 C9 118.0(3) . . ?
C9 C8 S2 117.9(3) . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C22 S4 123.1(3) . . ?
O4 C22 C23 117.6(3) . . ?
C23 C22 S4 119.2(2) . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C101 C100 C99 118.5(3) . . ?
C101 C100 C105 120.9(3) . . ?
C99 C100 C105 120.6(3) . . ?
C93 C98 H98 119.7 . . ?
C97 C98 C93 120.6(3) . . ?
C97 C98 H98 119.7 . . ?
C87 C86 C85 122.4(3) . . ?
C91 C86 C85 118.1(3) . . ?
C91 C86 C87 119.4(3) . . ?
C28 C23 C22 118.7(3) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 C28 119.7(3) . . ?
C102 C103 H103 118.7 . . ?
C102 C103 C104 122.7(3) . . ?
C104 C103 H103 118.7 . . ?
C130 C131 H131 118.7 . . ?
C130 C131 C132 122.6(4) . . ?
C132 C131 H131 118.7 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C73 C72 C71 118.7(3) . . ?
C77 C72 C73 119.0(4) . . ?
C77 C72 C71 122.3(3) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C123 C125 H12G 109.5 . . ?
C123 C125 H12H 109.5 . . ?
C123 C125 H12I 109.5 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(4) . . ?
C77 C76 H76 119.7 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C160 C159 H159 119.8 . . ?
C160 C159 C158 120.4(4) . . ?
C158 C159 H159 119.8 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C109 C111 H11A 109.5 . . ?
C109 C111 H11B 109.5 . . ?
C109 C111 H11C 109.5 . . ?
C126 C123 C118 116.6(3) . . ?
C126 C123 C125 106.2(3) . . ?
C126 C123 C124 107.4(3) . . ?
C125 C123 C118 108.2(3) . . ?
C125 C123 C124 108.8(3) . . ?
C124 C123 C118 109.3(3) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.8(3) . . ?
C46 C45 H45 119.1 . . ?
C7 C2 C1 122.6(3) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 117.7(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C133 C136 H13G 109.5 . . ?
C133 C136 H13H 109.5 . . ?
C133 C136 H13I 109.5 . . ?
H13G C136 H13H 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C44 C49 C52 108.9(3) . . ?
C44 C49 C50 112.6(3) . . ?
C50 C49 C52 106.5(3) . . ?
C51 C49 C44 110.3(3) . . ?
C51 C49 C52 112.5(3) . . ?
C51 C49 C50 106.1(3) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C122 C119 C114 110.1(3) . . ?
C122 C119 C121 111.4(3) . . ?
C122 C119 C120 106.9(3) . . ?
C114 C119 C121 110.7(3) . . ?
C120 C119 C114 112.2(3) . . ?
C120 C119 C121 105.5(3) . . ?
C62 C61 H61 119.1 . . ?
C60 C61 C62 121.8(4) . . ?
C60 C61 H61 119.1 . . ?
C61 C60 H60 120.4 . . ?
C59 C60 C61 119.2(4) . . ?
C59 C60 H60 120.4 . . ?
C142 C141 H141 119.5 . . ?
C142 C141 C146 120.9(4) . . ?
C146 C141 H141 119.5 . . ?
C114 C115 H115 118.9 . . ?
C116 C115 C114 122.3(4) . . ?
C116 C115 H115 118.9 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C109 C112 H11D 109.5 . . ?
C109 C112 H11E 109.5 . . ?
C109 C112 H11F 109.5 . . ?
H13J C139 H13K 109.5 . . ?
H13J C139 H13L 109.5 . . ?
H13K C139 H13L 109.5 . . ?
C137 C139 H13J 109.5 . . ?
C137 C139 H13K 109.5 . . ?
C137 C139 H13L 109.5 . . ?
O8 C57 C62 119.3(3) . . ?
O8 C57 C58 120.7(3) . . ?
C62 C57 C58 120.0(3) . . ?
C99 C104 C109 121.5(3) . . ?
C103 C104 C99 118.0(3) . . ?
C103 C104 C109 120.4(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C62 C67 C70 109.3(3) . . ?
C62 C67 C69 110.6(3) . . ?
C68 C67 C62 113.0(3) . . ?
C68 C67 C70 106.5(3) . . ?
C68 C67 C69 106.1(3) . . ?
C69 C67 C70 111.3(3) . . ?
C37 C35 C38 108.7(4) . . ?
C37 C35 C30 112.6(4) . . ?
C37 C35 C36 108.9(4) . . ?
C38 C35 C30 112.9(4) . . ?
C38 C35 C36 104.0(4) . . ?
C30 C35 C36 109.3(4) . . ?
C146 C145 H145 119.1 . . ?
C144 C145 H145 119.1 . . ?
C144 C145 C146 121.8(4) . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C47 C46 C45 119.1(3) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C127 C132 C137 123.1(3) . . ?
C131 C132 C127 117.6(3) . . ?
C131 C132 C137 119.2(3) . . ?
C98 C97 H97 120.1 . . ?
C96 C97 C98 119.8(4) . . ?
C96 C97 H97 120.1 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C112 C109 C111 110.3(3) . . ?
C112 C109 C104 110.8(3) . . ?
C112 C109 C110 106.3(3) . . ?
C104 C109 C111 110.6(3) . . ?
C104 C109 C110 111.7(3) . . ?
C110 C109 C111 107.0(3) . . ?
C119 C121 H12J 109.5 . . ?
C119 C121 H12K 109.5 . . ?
C119 C121 H12L 109.5 . . ?
H12J C121 H12K 109.5 . . ?
H12J C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C57 C58 C63 122.6(4) . . ?
C59 C58 C57 117.9(4) . . ?
C59 C58 C63 119.5(4) . . ?
C60 C59 C58 122.5(4) . . ?
C60 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C105 C108 H10A 109.5 . . ?
C105 C108 H10B 109.5 . . ?
C105 C108 H10C 109.5 . . ?
C109 C110 H11G 109.5 . . ?
C109 C110 H11H 109.5 . . ?
C109 C110 H11I 109.5 . . ?
H11G C110 H11H 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C79 C84 H84 120.1 . . ?
C83 C84 C79 119.9(4) . . ?
C83 C84 H84 120.1 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
C133 C134 H13M 109.5 . . ?
C133 C134 H13N 109.5 . . ?
C133 C134 H13O 109.5 . . ?
H13M C134 H13N 109.5 . . ?
H13M C134 H13O 109.5 . . ?
H13N C134 H13O 109.5 . . ?
C75 C74 H74 119.9 . . ?
C73 C74 C75 120.2(4) . . ?
C73 C74 H74 119.9 . . ?
C100 C105 C108 110.4(3) . . ?
C100 C105 C106 112.3(3) . . ?
C108 C105 C106 106.4(3) . . ?
C107 C105 C100 109.4(3) . . ?
C107 C105 C108 112.2(3) . . ?
C107 C105 C106 106.0(3) . . ?
C123 C124 H12M 109.5 . . ?
C123 C124 H12N 109.5 . . ?
C123 C124 H12O 109.5 . . ?
H12M C124 H12N 109.5 . . ?
H12M C124 H12O 109.5 . . ?
H12N C124 H12O 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C137 C140 H14A 109.5 . . ?
C137 C140 H14B 109.5 . . ?
C137 C140 H14C 109.5 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C158 C157 H157 120.4 . . ?
C156 C157 H157 120.4 . . ?
C156 C157 C158 119.3(4) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 C97 120.2(4) . . ?
C95 C96 H96 119.9 . . ?
C159 C158 C157 120.5(4) . . ?
C159 C158 H158 119.8 . . ?
C157 C158 H158 119.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.2(4) . . ?
C74 C73 H73 119.9 . . ?
C115 C116 H116 120.5 . . ?
C117 C116 C115 119.0(4) . . ?
C117 C116 H116 120.5 . . ?
C119 C120 H12P 109.5 . . ?
C119 C120 H12Q 109.5 . . ?
C119 C120 H12R 109.5 . . ?
H12P C120 H12Q 109.5 . . ?
H12P C120 H12R 109.5 . . ?
H12Q C120 H12R 109.5 . . ?
C105 C107 H10D 109.5 . . ?
C105 C107 H10E 109.5 . . ?
C105 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C58 C63 C66 110.7(4) . . ?
C65 C63 C58 110.5(3) . . ?
C65 C63 C66 104.1(3) . . ?
C64 C63 C58 112.7(3) . . ?
C64 C63 C65 112.8(4) . . ?
C64 C63 C66 105.6(4) . . ?
C118 C117 H117 118.7 . . ?
C116 C117 C118 122.6(4) . . ?
C116 C117 H117 118.7 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C72 C77 H77 119.9 . . ?
C76 C77 C72 120.1(4) . . ?
C76 C77 H77 119.9 . . ?
O3 C15 S3 123.6(3) . . ?
O3 C15 C16 117.9(3) . . ?
C16 C15 S3 118.5(3) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 C84 119.9(4) . . ?
C82 C83 H83 120.0 . . ?
C141 C146 C147 120.4(4) . . ?
C145 C146 C141 118.0(4) . . ?
C145 C146 C147 121.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C155 C156 H156 120.3 . . ?
C157 C156 C155 119.4(4) . . ?
C157 C156 H156 120.3 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 C83 120.1(4) . . ?
C81 C82 H82 120.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C138 C137 C132 109.1(3) . . ?
C138 C137 C140 106.4(3) . . ?
C139 C137 C138 109.7(3) . . ?
C139 C137 C132 112.8(3) . . ?
C139 C137 C140 106.4(3) . . ?
C140 C137 C132 112.3(3) . . ?
C105 C106 H10G 109.5 . . ?
C105 C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C153 C152 H152 119.3 . . ?
C151 C152 H152 119.3 . . ?
C151 C152 C153 121.4(4) . . ?
C86 C91 H91 119.8 . . ?
C90 C91 C86 120.3(3) . . ?
C90 C91 H91 119.8 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C149 C150 H150 120.8 . . ?
C149 C150 C151 118.4(5) . . ?
C151 C150 H150 120.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C93 C94 H94 119.8 . . ?
C95 C94 C93 120.3(4) . . ?
C95 C94 H94 119.8 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C153 C154 H15A 109.5 . . ?
C153 C154 H15B 109.5 . . ?
C153 C154 H15C 109.5 . . ?
C150 C149 H149 119.3 . . ?
C148 C149 C150 121.4(5) . . ?
C148 C149 H149 119.3 . . ?
C91 C90 H90 120.1 . . ?
C91 C90 C89 119.8(4) . . ?
C89 C90 H90 120.1 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(5) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C34 C33 H33 118.9 . . ?
C32 C33 C34 122.2(4) . . ?
C32 C33 H33 118.9 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.6(4) . . ?
C81 C80 H80 120.2 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C31 H31 119.4 . . ?
C32 C31 C30 121.3(5) . . ?
C30 C31 H31 119.4 . . ?
C29 C30 C35 122.3(4) . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 C35 118.7(4) . . ?
C152 C153 C154 122.0(4) . . ?
C148 C153 C152 118.0(5) . . ?
C148 C153 C154 119.9(5) . . ?
C152 C151 C150 119.4(5) . . ?
C152 C151 H151 120.3 . . ?
C150 C151 H151 120.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C71 C72 118.2(3) . . ?
O12 C71 S6' 121.3(3) . . ?
O12 C71 S6 121.0(3) . . ?
C72 C71 S6' 118.7(3) . . ?
C72 C71 S6 118.6(3) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C149 C148 C153 121.3(5) . . ?
C149 C148 H148 119.4 . . ?
C153 C148 H148 119.4 . . ?
C145 C144 H144 119.8 . . ?
C145 C144 C143 120.3(5) . . ?
C143 C144 H144 119.8 . . ?
C96 C95 C94 120.3(4) . . ?
C96 C95 H95 119.8 . . ?
C94 C95 H95 119.8 . . ?
C146 C147 H14D 109.5 . . ?
C146 C147 H14E 109.5 . . ?
C146 C147 H14F 109.5 . . ?
H14D C147 H14E 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C88 C89 C90 120.3(4) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C82 C81 C80 120.8(4) . . ?
C82 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
C142 C143 H143 120.4 . . ?
C144 C143 C142 119.1(5) . . ?
C144 C143 H143 120.4 . . ?
C71 S6' Pt2 103.10(15) . . ?
C78 S5' Pt2 103.85(15) . . ?
C71 S6 Pt2 102.72(16) . . ?
C92 S7' Pt2 101.26(16) . . ?
C78 S5 Pt2 102.32(17) . . ?
C92 S7 Pt2 105.25(18) . . ?
C78 O9 V2 129.2(6) . . ?
C78 O9' V2 137.8(5) . . ?
C85 S8' Pt2 103.19(17) . . ?
C85 S8 Pt2 105.2(2) . . ?
C85 O10' V2 132.0(4) . . ?
C85 O10 V2 132.5(5) . . ?

_platon_squeeze_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 0.500 80 5 ' '
2 0.061 0.343 0.887 35 -1 ' '
3 0.000 0.500 0.500 241 46 ' '
4 -0.061 0.657 0.113 35 -1 ' '
5 0.157 0.240 0.336 21 0 ' '
6 0.500 0.000 0.500 179 48 ' '
7 0.404 0.239 0.676 29 0 ' '
8 0.595 0.761 0.324 29 0 ' '
9 0.843 0.760 0.664 20 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

###END


####################################################################### 
# 
# 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_p19016_Compound_4Ce
_database_code_depnum_ccdc_archive 'CCDC 2010913'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;

_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_publcif_datablock.id            {e931198c-b920-4f98-9778-326379fa4144}

_audit_creation_date             2020-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H83 Ce O8 Pt S4 V, 1.5(C7 H8)'
_chemical_formula_sum            'C80.50 H95 Ce O8 Pt S4 V'
_chemical_formula_weight         1704.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 O8 S4 H68 V1 Pt1 Ce1'
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
V V 0.3005 0.5294 '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                   16.9219(3)
_cell_length_b                   22.5655(3)
_cell_length_c                   22.5881(3)
_cell_angle_alpha                81.4710(10)
_cell_angle_beta                 83.2750(10)
_cell_angle_gamma                72.9520(10)
_cell_volume                     8130.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0620
_cell_measurement_theta_min      3.3890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7068
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3460
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 26 -6 0.0960
6 -26 6 0.0960
11 3 -26 0.1595
-11 -3 26 0.1595
18 21 19 0.0165
-18 -21 -19 0.0165
12 -19 -12 0.1289
13 -4 -24 0.1394

_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.9777 26.0175 -5.9898 0.8450 -0.5244 0.1333
5.9777 -26.0175 5.9898 -0.8450 0.5244 -0.1333
11.0072 3.0035 -25.9778 0.1891 -0.1028 -0.9683
-11.0072 -3.0035 25.9778 -0.1891 0.1028 0.9683
18.0250 20.9916 18.9963 -0.4346 -0.8923 0.0866
-18.0250 -20.9916 -18.9963 0.4346 0.8923 -0.0866
11.9867 -19.0119 -11.9938 -0.5596 0.3551 -0.7355
13.0013 -4.0016 -23.9808 -0.0569 0.0306 -1.0049

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            173635
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.777
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00   9.00   1.00   30.00    --  -16.68 -77.00-150.00   92
  2  ω    -85.00   1.00   1.00   30.00    --  -16.68 -37.00 -90.00   86
  3  ω    -25.00  20.00   1.00   30.00    --  -16.68 -99.00  90.00   45
  4  ω    -32.00  49.00   1.00   30.00    --  -16.68  57.00  90.00   81
  5  ω    -25.00  20.00   1.00   30.00    --  -16.68 -99.00   0.00   45
  6  ω    -42.00  50.00   1.00   30.00    --  -16.68  77.00 -30.00   92
  7  ω     34.00  89.00   1.00   30.00    --   18.25 179.00-120.00   55
  8  ω     34.00  89.00   1.00   30.00    --   18.25 179.00  90.00   55
  9  ω    -76.00 -25.00   1.00   30.00    --  -16.68 136.00-155.64   51
 10  ω    -82.00  -2.00   1.00   30.00    --  -16.68 -57.00  90.00   80
 11  ω    -77.00  -5.00   1.00   30.00    --  -16.68 137.00 108.77   72
 12  ω     -2.00  72.00   1.00   30.00    --   18.25-127.00  33.56   74
 13  ω      3.00  84.00   1.00   30.00    --   18.25  57.00  60.00   81
 14  ω    -50.00  36.00   1.00   30.00    --   18.25 -37.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304106000
_diffrn_orient_matrix_UB_12      0.0214188000
_diffrn_orient_matrix_UB_13      -0.0176891000
_diffrn_orient_matrix_UB_21      -0.0150285000
_diffrn_orient_matrix_UB_22      -0.0248232000
_diffrn_orient_matrix_UB_23      -0.0052808000
_diffrn_orient_matrix_UB_31      -0.0279872000
_diffrn_orient_matrix_UB_32      0.0046689000
_diffrn_orient_matrix_UB_33      0.0259536000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23397
_reflns_number_total             33218
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.265
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1820
_refine_ls_number_reflns         33218
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+7.1560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1027
_refine_special_details          
;
Two disordered and partially absent toluene molecules on inversion centers, one
 near each independent platinum atom, could not be refined satisfactorily.
 PLATON/SQUEEZE (Spek et al., 2015) was used to account for the missing
 electron density. As seen in the table _platon_squeeze_void_content below,
 SQUEEZE found 58 electrons, or a toluene of about 63% occupancy, in void 2 at
 0, 1/2, 1/2 and 65 electrons, or a toluene of about 71% occupancy, in void 3 at
 0, 1/2, 1. No significant electron density was found in the other eight small
 voids identified by SQUEEZE.
;

# SQUEEZE RESULTS (Version = 250420)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.052 0.116 0.654 38 1 ' '
2 0.000 0.500 0.500 274 58 ' '
3 -0.033 0.500 1.000 278 65 ' '
4 0.052 0.884 0.346 38 1 ' '
5 0.155 0.335 0.242 21 1 ' '
6 0.401 0.674 0.238 30 1 ' '
7 0.488 0.889 0.833 7 0 ' '
8 0.512 0.111 0.167 7 0 ' '
9 0.599 0.326 0.762 29 1 ' '
10 0.845 0.665 0.758 21 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Spek, A.L. (2015). PLATON SQUEEZE: a tool for the calculation of the disordered solvent
contribution to the calculated structure factors. Acta Cryst. C71, 9
 - 18.
;

# start Validation Reply Form
_vrf_PLAT910_p19016tri_sq        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         42 Note  
RESPONSE: The available theta(min) for molybdenum radiation is limited by the
 size of the beam stop, resulting in a shell of unmeasured reflections at the
 lowest resolution. 
;
_vrf_PLAT973_p19016tri_sq        
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       1.70 eA-3  
RESPONSE: The significant positive residual density on Pt1 (and also Pt2 and
 Ce2) may be attributable to the missing strong reflections below theta(min).
 There is no evidence of twinning in the reflection data, and the element
 assignments at the metal centers are correct and unequivocal.
;
# end Validation Reply Form

_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
 V1-O3A \\sim V1-O3B
 with sigma of 0.02
 V1-O2A \\sim V1-O2B
 with sigma of 0.02
 V1-O4A \\sim V1-O4B
 with sigma of 0.02
 V1-O1A \\sim V1-O1B
 with sigma of 0.02
 Pt1-S4A \\sim Pt1-S4B
 with sigma of 0.02
 Pt1-S1B \\sim Pt1-S1A
 with sigma of 0.02
 Pt1-S2B \\sim Pt1-S2A
 with sigma of 0.02
 Pt1-S3B \\sim Pt1-S3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S3A) = Uanis(S3B)
Uanis(O2B) = Uanis(O4B)
4. Others
 Sof(O3A)=Sof(O4A)=Sof(O2A)=Sof(O1A)=Sof(S3A)=Sof(S2A)=Sof(S4A)=Sof(S1A)=1-
 FVAR(1)
 Sof(S1B)=Sof(S2B)=Sof(S4B)=Sof(S3B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C87(H87), C59(H59), C101(H101), C7(H7), C94(H94), C91(H91), C28(H28),
 C45(H45), C60(H60), C3(H3), C88(H88), C10(H10), C47(H47), C21(H21), C117(H117),
  C33(H33), C115(H115), C27(H27), C98(H98), C84(H84), C77(H77), C46(H46),
 C73(H73), C156(H156), C6(H6), C19(H19), C61(H61), C4(H4), C160(H160), C14(H14),
  C96(H96), C89(H89), C5(H5), C26(H26), C12(H12), C17(H17), C90(H90), C11(H11),
 C116(H116), C24(H24), C32(H32), C31(H31), C103(H103), C75(H75), C76(H76),
 C74(H74), C102(H102), C83(H83), C20(H20), C95(H95), C18(H18), C97(H97),
 C142(H142), C82(H82), C158(H158), C80(H80), C131(H131), C13(H13), C129(H129),
 C157(H157), C159(H159), C143(H143), C149(H149), C130(H130), C146(H146),
 C152(H152), C81(H81), C25(H25), C150(H150), C153(H153), C144(H144), C151(H151),
  C145(H145)
5.b Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C55(H55A,H55B,H55C), C65(H65A,
 H65B,H65C), C108(H10A,H10B,H10C), C52(H52A,H52B,H52C), C64(H64A,H64B,H64C),
 C126(H12G,H12H,H12I), C140(H14A,H14B,H14C), C37(H37A,H37B,H37C), C66(H66A,H66B,
 H66C), C51(H51A,H51B,H51C), C40(H40A,H40B,H40C), C125(H12J,H12K,H12L),
 C68(H68A,H68B,H68C), C106(H10D,H10E,H10F), C54(H54A,H54B,H54C), C69(H69A,H69B,
 H69C), C41(H41A,H41B,H41C), C70(H70A,H70B,H70C), C107(H10G,H10H,H10I),
 C36(H36A,H36B,H36C), C112(H11A,H11B,H11C), C124(H12M,H12N,H12O), C42(H42A,H42B,
 H42C), C50(H50A,H50B,H50C), C139(H13A,H13B,H13C), C120(H12P,H12Q,H12R),
 C111(H11D,H11E,H11F), C136(H13D,H13E,H13F), C134(H13G,H13H,H13I), C38(H38A,
 H38B,H38C), C56(H56A,H56B,H56C), C161(H16A,H16B,H16C), C138(H13J,H13K,H13L),
 C110(H11G,H11H,H11I), C135(H13M,H13N,H13O), C154(H15A,H15B,H15C), C147(H14D,
 H14E,H14F)
;
_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
Pt2 Pt 0.95513(2) 0.60499(2) 0.38003(2) 0.02850(6) Uani 1 1 d . . . . .
Pt1 Pt 0.57200(2) 0.38841(2) 0.12097(2) 0.02892(6) Uani 1 1 d D . . . .
Ce1 Ce 0.59330(2) 0.21257(2) 0.40077(2) 0.02315(7) Uani 1 1 d . . . . .
Ce2 Ce 0.90878(2) 0.78804(2) 0.10567(2) 0.02395(7) Uani 1 1 d . . . . .
V2 V 0.93274(5) 0.67932(4) 0.27099(3) 0.02225(18) Uani 1 1 d . . . . .
V1 V 0.58665(5) 0.31640(4) 0.23274(3) 0.02423(18) Uani 1 1 d D . . . .
S7 S 1.05292(8) 0.65215(6) 0.39985(5) 0.0333(3) Uani 1 1 d . . . . .
S8 S 0.85355(8) 0.68049(6) 0.42732(5) 0.0328(3) Uani 1 1 d . . . . .
S5 S 0.85814(9) 0.55741(6) 0.36150(6) 0.0377(3) Uani 1 1 d . . . . .
S6 S 1.06055(9) 0.52969(6) 0.33516(6) 0.0377(3) Uani 1 1 d . . . . .
S1B S 0.4507(3) 0.3638(3) 0.1124(3) 0.0301(12) Uani 0.421(4) 1 d D . P A 1
S2B S 0.6430(3) 0.2990(3) 0.0733(2) 0.0312(11) Uani 0.421(4) 1 d D . P A 1
S4B S 0.4994(4) 0.4742(3) 0.1660(3) 0.0392(13) Uani 0.421(4) 1 d D . P A 1
S3B S 0.6987(3) 0.4081(2) 0.1267(2) 0.0381(6) Uani 0.421(4) 1 d D . P A 1
O9 O 0.82861(19) 0.65426(15) 0.27893(14) 0.0289(8) Uani 1 1 d . . . . .
O8 O 0.47345(19) 0.19995(15) 0.38331(14) 0.0289(8) Uani 1 1 d . . . . .
O13 O 0.91891(18) 0.72245(14) 0.20698(13) 0.0230(7) Uani 1 1 d . . . . .
O12 O 0.88268(19) 0.74514(15) 0.32456(13) 0.0275(8) Uani 1 1 d . . . . .
O11 O 1.04016(19) 0.69106(16) 0.28542(13) 0.0288(8) Uani 1 1 d . . . . .
O15 O 0.78797(18) 0.85966(15) 0.09436(14) 0.0290(8) Uani 1 1 d . . . . .
O10 O 0.9944(2) 0.59904(15) 0.23954(14) 0.0299(8) Uani 1 1 d . . . . .
O7 O 0.71216(19) 0.14309(15) 0.42214(14) 0.0303(8) Uani 1 1 d . . . . .
O14 O 1.0335(2) 0.79685(16) 0.11426(14) 0.0342(8) Uani 1 1 d . . . . .
O6 O 0.5754(2) 0.26811(16) 0.47454(15) 0.0332(8) Uani 1 1 d . . . . .
O5 O 0.59505(19) 0.27538(14) 0.29861(13) 0.0253(7) Uani 1 1 d . . . . .
O16 O 0.9134(2) 0.73802(16) 0.02971(15) 0.0366(9) Uani 1 1 d . . . . .
O3A O 0.6899(6) 0.3423(7) 0.2278(9) 0.024(3) Uani 0.579(4) 1 d D . P A 2
O4A O 0.5223(4) 0.3981(4) 0.2616(5) 0.028(2) Uani 0.579(4) 1 d D . P A 2
O2A O 0.6369(4) 0.2510(4) 0.1818(4) 0.0253(18) Uani 0.579(4) 1 d D . P A 2
O1A O 0.4792(4) 0.3066(4) 0.2144(3) 0.0273(18) Uani 0.579(4) 1 d D . P A 2
C85 C 1.0756(3) 0.6898(2) 0.3318(2) 0.0258(11) Uani 1 1 d . . . . .
C57 C 0.4037(3) 0.1826(2) 0.3834(2) 0.0274(11) Uani 1 1 d . . . . .
C113 C 0.7133(3) 0.9026(2) 0.1002(2) 0.0293(12) Uani 1 1 d . . . . .
C58 C 0.4089(3) 0.1190(2) 0.3801(2) 0.0261(11) Uani 1 1 d . . . . .
C71 C 0.8067(3) 0.6072(2) 0.3050(2) 0.0290(11) Uani 1 1 d . . . . .
C15 C 0.7159(3) 0.3873(2) 0.2011(2) 0.0321(12) Uani 1 1 d . . . . .
C92 C 0.8509(3) 0.7462(2) 0.3782(2) 0.0260(11) Uani 1 1 d . . . . .
C43 C 0.7864(3) 0.0997(2) 0.4227(2) 0.0280(11) Uani 1 1 d . . . . .
C86 C 1.1410(3) 0.7224(2) 0.3252(2) 0.0291(11) Uani 1 1 d . . . . .
C121 C 0.7969(3) 0.8798(3) 0.2203(2) 0.0347(13) Uani 1 1 d . . . . .
H12A H 0.826377 0.880752 0.181343 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.827621 0.845565 0.246660 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.790434 0.918267 0.236250 0.052 Uiso 1 1 calc GR . . . .
C118 C 0.6747(3) 0.9386(2) 0.0490(2) 0.0315(12) Uani 1 1 d . . . . .
C29 C 0.5665(3) 0.3042(2) 0.5190(2) 0.0308(12) Uani 1 1 d . . . . .
C99 C 1.1069(3) 0.8103(2) 0.1082(2) 0.0293(12) Uani 1 1 d . . . . .
C8 C 0.6738(3) 0.2450(2) 0.1301(2) 0.0270(11) Uani 1 1 d . . . . .
C22 C 0.4704(3) 0.4455(2) 0.2371(2) 0.0272(11) Uani 1 1 d . . . . .
C1 C 0.4497(3) 0.3041(2) 0.1657(2) 0.0266(11) Uani 1 1 d . . . . .
C2 C 0.3871(3) 0.2698(2) 0.1684(2) 0.0276(11) Uani 1 1 d . . . . .
C72 C 0.7350(3) 0.5943(2) 0.2839(2) 0.0313(12) Uani 1 1 d . . . . .
C87 C 1.1977(3) 0.7126(2) 0.3682(2) 0.0355(13) Uani 1 1 d . . . . .
H87 H 1.192510 0.687273 0.404047 0.043 Uiso 1 1 calc R . . . .
C114 C 0.6730(3) 0.9115(2) 0.1588(2) 0.0281(11) Uani 1 1 d . . . . .
C100 C 1.1080(3) 0.8725(3) 0.1105(2) 0.0316(12) Uani 1 1 d . . . . .
C59 C 0.3367(3) 0.1021(2) 0.3807(2) 0.0321(12) Uani 1 1 d . . . . .
H59 H 0.339793 0.060874 0.377251 0.038 Uiso 1 1 calc R . . . .
C93 C 0.8120(3) 0.8079(2) 0.3990(2) 0.0287(11) Uani 1 1 d . . . . .
C63 C 0.4937(3) 0.0702(2) 0.3728(2) 0.0314(12) Uani 1 1 d . . . . .
C78 C 1.0487(3) 0.5520(2) 0.2603(2) 0.0291(11) Uani 1 1 d . . . . .
C23 C 0.4078(3) 0.4846(2) 0.2775(2) 0.0322(12) Uani 1 1 d . . . . .
C9 C 0.7101(3) 0.1810(2) 0.1140(2) 0.0299(12) Uani 1 1 d . . . . .
C16 C 0.7870(3) 0.3993(2) 0.2234(2) 0.0344(13) Uani 1 1 d . . . . .
C79 C 1.1086(3) 0.5143(2) 0.2162(2) 0.0376(13) Uani 1 1 d . . . . .
C34 C 0.5192(3) 0.2941(3) 0.5740(2) 0.0399(14) Uani 1 1 d . . . . .
C127 C 0.9213(4) 0.7029(3) -0.0126(3) 0.0458(15) Uani 1 1 d . . . . .
C122 C 0.7148(3) 0.8028(2) 0.2133(2) 0.0406(14) Uani 1 1 d . . . . .
H12D H 0.744758 0.789011 0.176743 0.061 Uiso 1 1 calc GR . . . .
H12E H 0.659400 0.799167 0.214989 0.061 Uiso 1 1 calc GR . . . .
H12F H 0.742223 0.777478 0.247021 0.061 Uiso 1 1 calc GR . . . .
C44 C 0.8153(3) 0.0638(2) 0.4767(2) 0.0320(12) Uani 1 1 d . . . . .
C101 C 1.1847(3) 0.8855(3) 0.1034(2) 0.0392(14) Uani 1 1 d . . . . .
H101 H 1.186440 0.925952 0.105194 0.047 Uiso 1 1 calc R . . . .
C55 C 0.7270(3) 0.1201(3) 0.2943(2) 0.0439(14) Uani 1 1 d . . . . .
H55A H 0.690931 0.120345 0.330396 0.066 Uiso 1 1 calc GR . . . .
H55B H 0.737903 0.080884 0.278823 0.066 Uiso 1 1 calc GR . . . .
H55C H 0.700965 0.153352 0.264952 0.066 Uiso 1 1 calc GR . . . .
C48 C 0.8366(3) 0.0900(2) 0.3670(2) 0.0325(12) Uani 1 1 d . . . . .
C65 C 0.5473(3) 0.0669(3) 0.4243(2) 0.0430(14) Uani 1 1 d . . . . .
H65A H 0.538832 0.035391 0.455920 0.064 Uiso 1 1 calc GR . . . .
H65B H 0.531762 0.106645 0.439543 0.064 Uiso 1 1 calc GR . . . .
H65C H 0.604653 0.056802 0.409700 0.064 Uiso 1 1 calc GR . . . .
C108 C 0.9663(3) 0.9303(3) 0.0748(3) 0.0468(15) Uani 1 1 d . . . . .
H10A H 0.957482 0.970374 0.051126 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.914621 0.926334 0.094991 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.988153 0.898003 0.049144 0.070 Uiso 1 1 calc GR . . . .
C123 C 0.7147(3) 0.9288(3) -0.0156(2) 0.0383(13) Uani 1 1 d . . . . .
C62 C 0.3249(3) 0.2279(2) 0.3868(2) 0.0331(12) Uani 1 1 d . . . . .
C52 C 0.6828(3) 0.0608(3) 0.5403(2) 0.0384(13) Uani 1 1 d . . . . .
H52A H 0.692273 0.017363 0.536476 0.058 Uiso 1 1 calc GR . . . .
H52B H 0.652162 0.085791 0.507746 0.058 Uiso 1 1 calc GR . . . .
H52C H 0.651762 0.070135 0.577738 0.058 Uiso 1 1 calc GR . . . .
C105 C 1.0286(3) 0.9243(3) 0.1218(2) 0.0353(13) Uani 1 1 d . . . . .
C49 C 0.7654(3) 0.0750(3) 0.5383(2) 0.0374(13) Uani 1 1 d . . . . .
C7 C 0.3296(3) 0.2822(2) 0.1254(2) 0.0369(13) Uani 1 1 d . . . . .
H7 H 0.331009 0.312287 0.092661 0.044 Uiso 1 1 calc R . . . .
C94 C 0.7475(3) 0.8168(3) 0.4448(2) 0.0414(14) Uani 1 1 d . . . . .
H94 H 0.727965 0.783502 0.462861 0.050 Uiso 1 1 calc R . . . .
C119 C 0.7114(3) 0.8716(2) 0.2151(2) 0.0302(12) Uani 1 1 d . . . . .
C91 C 1.1487(3) 0.7616(2) 0.2729(2) 0.0401(14) Uani 1 1 d . . . . .
H91 H 1.110270 0.769418 0.244448 0.048 Uiso 1 1 calc R . . . .
C28 C 0.4031(3) 0.4645(2) 0.3387(2) 0.0351(13) Uani 1 1 d . . . . .
H28 H 0.441853 0.428498 0.353981 0.042 Uiso 1 1 calc R . . . .
C45 C 0.8902(3) 0.0176(3) 0.4745(3) 0.0447(15) Uani 1 1 d . . . . .
H45 H 0.908709 -0.006846 0.509820 0.054 Uiso 1 1 calc R . . . .
C64 C 0.4862(3) 0.0034(3) 0.3736(3) 0.0497(16) Uani 1 1 d . . . . .
H64A H 0.456565 0.002102 0.340308 0.075 Uiso 1 1 calc GR . . . .
H64B H 0.456729 -0.007957 0.410476 0.075 Uiso 1 1 calc GR . . . .
H64C H 0.540562 -0.025371 0.370584 0.075 Uiso 1 1 calc GR . . . .
C60 C 0.2604(3) 0.1450(3) 0.3862(2) 0.0417(14) Uani 1 1 d . . . . .
H60 H 0.212430 0.132309 0.388575 0.050 Uiso 1 1 calc R . . . .
C126 C 0.7970(3) 0.9462(3) -0.0254(2) 0.0442(15) Uani 1 1 d . . . . .
H12G H 0.786343 0.989910 -0.022443 0.066 Uiso 1 1 calc GR . . . .
H12H H 0.822779 0.937313 -0.064461 0.066 Uiso 1 1 calc GR . . . .
H12I H 0.833113 0.922307 0.004693 0.066 Uiso 1 1 calc GR . . . .
C3 C 0.3851(3) 0.2238(3) 0.2166(2) 0.0427(15) Uani 1 1 d . . . . .
H3 H 0.423928 0.214132 0.245009 0.051 Uiso 1 1 calc R . . . .
C137 C 1.0005(3) 0.7706(3) -0.0902(2) 0.0422(14) Uani 1 1 d . . . . .
C140 C 1.0016(4) 0.8128(3) -0.0435(2) 0.0440(15) Uani 1 1 d . . . . .
H14A H 0.946232 0.829143 -0.026114 0.066 Uiso 1 1 calc GR . . . .
H14B H 1.022644 0.846669 -0.062472 0.066 Uiso 1 1 calc GR . . . .
H14C H 1.036450 0.789137 -0.012634 0.066 Uiso 1 1 calc GR . . . .
C88 C 1.2616(4) 0.7404(3) 0.3579(3) 0.0457(15) Uani 1 1 d . . . . .
H88 H 1.299476 0.733516 0.386637 0.055 Uiso 1 1 calc R . . . .
C37 C 0.6135(4) 0.3796(3) 0.3967(2) 0.0517(16) Uani 1 1 d . . . . .
H37A H 0.573438 0.419647 0.398481 0.078 Uiso 1 1 calc GR . . . .
H37B H 0.585446 0.348673 0.394826 0.078 Uiso 1 1 calc GR . . . .
H37C H 0.650945 0.381345 0.361508 0.078 Uiso 1 1 calc GR . . . .
C35 C 0.6627(4) 0.3622(3) 0.4534(2) 0.0431(15) Uani 1 1 d . . . . .
C66 C 0.5376(3) 0.0860(3) 0.3110(2) 0.0474(16) Uani 1 1 d . . . . .
H66A H 0.543583 0.127328 0.308053 0.071 Uiso 1 1 calc GR . . . .
H66B H 0.505102 0.083838 0.279661 0.071 Uiso 1 1 calc GR . . . .
H66C H 0.591342 0.056516 0.306867 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.7700(3) 0.1666(3) 0.0672(2) 0.0478(16) Uani 1 1 d . . . . .
H10 H 0.789162 0.197964 0.044057 0.057 Uiso 1 1 calc R . . . .
C67 C 0.3146(3) 0.2982(3) 0.3848(2) 0.0379(13) Uani 1 1 d . . . . .
C47 C 0.9120(3) 0.0428(3) 0.3686(3) 0.0406(14) Uani 1 1 d . . . . .
H47 H 0.945201 0.035611 0.333150 0.049 Uiso 1 1 calc R . . . .
C21 C 0.8160(3) 0.3672(3) 0.2775(2) 0.0422(14) Uani 1 1 d . . . . .
H21 H 0.791876 0.337175 0.297981 0.051 Uiso 1 1 calc R . . . .
C117 C 0.5989(3) 0.9826(3) 0.0580(3) 0.0409(14) Uani 1 1 d . . . . .
H117 H 0.573273 1.006463 0.024718 0.049 Uiso 1 1 calc R . . . .
C39 C 0.4795(3) 0.2398(3) 0.5941(2) 0.0391(14) Uani 1 1 d . . . . .
C30 C 0.6055(3) 0.3536(3) 0.5093(2) 0.0401(14) Uani 1 1 d . . . . .
C33 C 0.5098(4) 0.3363(3) 0.6152(3) 0.0585(19) Uani 1 1 d . . . . .
H33 H 0.478887 0.330606 0.651360 0.070 Uiso 1 1 calc R . . . .
C115 C 0.5967(3) 0.9572(2) 0.1636(2) 0.0372(13) Uani 1 1 d . . . . .
H115 H 0.570302 0.963749 0.201584 0.045 Uiso 1 1 calc R . . . .
C27 C 0.3420(4) 0.4970(3) 0.3768(3) 0.0438(14) Uani 1 1 d . . . . .
H27 H 0.339557 0.483004 0.417672 0.053 Uiso 1 1 calc R . . . .
C51 C 0.7508(4) 0.1430(3) 0.5498(3) 0.0469(15) Uani 1 1 d . . . . .
H51A H 0.717992 0.170605 0.519604 0.070 Uiso 1 1 calc GR . . . .
H51B H 0.803203 0.151892 0.548279 0.070 Uiso 1 1 calc GR . . . .
H51C H 0.722200 0.149033 0.588689 0.070 Uiso 1 1 calc GR . . . .
C98 C 0.8401(3) 0.8582(3) 0.3727(2) 0.0401(14) Uani 1 1 d . . . . .
H98 H 0.882314 0.852698 0.342045 0.048 Uiso 1 1 calc R . . . .
C84 C 1.0973(4) 0.5288(3) 0.1562(2) 0.0508(16) Uani 1 1 d . . . . .
H84 H 1.049391 0.558587 0.143794 0.061 Uiso 1 1 calc R . . . .
C40 C 0.4872(3) 0.1941(3) 0.5483(2) 0.0415(14) Uani 1 1 d . . . . .
H40A H 0.544544 0.177090 0.535593 0.062 Uiso 1 1 calc GR . . . .
H40B H 0.457428 0.215812 0.514153 0.062 Uiso 1 1 calc GR . . . .
H40C H 0.464275 0.160930 0.566473 0.062 Uiso 1 1 calc GR . . . .
C77 C 0.7047(4) 0.5448(3) 0.3100(3) 0.0479(15) Uani 1 1 d . . . . .
H77 H 0.729267 0.519036 0.342900 0.057 Uiso 1 1 calc R . . . .
C104 C 1.1828(3) 0.7619(3) 0.1000(2) 0.0391(14) Uani 1 1 d . . . . .
C46 C 0.9381(3) 0.0071(3) 0.4209(3) 0.0459(15) Uani 1 1 d . . . . .
H46 H 0.988053 -0.024245 0.420511 0.055 Uiso 1 1 calc R . . . .
C73 C 0.6975(4) 0.6317(3) 0.2349(3) 0.0458(15) Uani 1 1 d . . . . .
H73 H 0.716684 0.665191 0.216789 0.055 Uiso 1 1 calc R . . . .
C125 C 0.7294(4) 0.8605(3) -0.0271(3) 0.0513(16) Uani 1 1 d . . . . .
H12J H 0.772410 0.833729 -0.003344 0.077 Uiso 1 1 calc GR . . . .
H12K H 0.745770 0.856863 -0.068901 0.077 Uiso 1 1 calc GR . . . .
H12L H 0.679187 0.848515 -0.016379 0.077 Uiso 1 1 calc GR . . . .
C68 C 0.3495(4) 0.3139(3) 0.4380(3) 0.0523(16) Uani 1 1 d . . . . .
H68A H 0.408016 0.293978 0.437278 0.079 Uiso 1 1 calc GR . . . .
H68B H 0.322703 0.299341 0.474770 0.079 Uiso 1 1 calc GR . . . .
H68C H 0.339586 0.358311 0.435331 0.079 Uiso 1 1 calc GR . . . .
C106 C 1.0430(4) 0.9892(3) 0.1183(3) 0.0568(18) Uani 1 1 d . . . . .
H10D H 1.081871 0.987706 0.146624 0.085 Uiso 1 1 calc GR . . . .
H10E H 0.991391 1.019321 0.127728 0.085 Uiso 1 1 calc GR . . . .
H10F H 1.064654 1.000831 0.078530 0.085 Uiso 1 1 calc GR . . . .
C53 C 0.8089(3) 0.1295(3) 0.3080(2) 0.0395(14) Uani 1 1 d . . . . .
C54 C 0.8009(3) 0.1987(3) 0.3116(3) 0.0496(16) Uani 1 1 d . . . . .
H54A H 0.765526 0.211963 0.346408 0.074 Uiso 1 1 calc GR . . . .
H54B H 0.777352 0.223564 0.276189 0.074 Uiso 1 1 calc GR . . . .
H54C H 0.854688 0.203699 0.314242 0.074 Uiso 1 1 calc GR . . . .
C69 C 0.3536(4) 0.3219(3) 0.3253(3) 0.0493(16) Uani 1 1 d . . . . .
H69A H 0.328120 0.313640 0.292804 0.074 Uiso 1 1 calc GR . . . .
H69B H 0.411914 0.301058 0.322116 0.074 Uiso 1 1 calc GR . . . .
H69C H 0.345403 0.366087 0.323421 0.074 Uiso 1 1 calc GR . . . .
C156 C 1.2338(4) 0.9514(3) 0.2305(3) 0.0539(17) Uani 1 1 d . . . . .
H156 H 1.194687 0.930098 0.229099 0.065 Uiso 1 1 calc R . . . .
C6 C 0.2709(4) 0.2502(3) 0.1310(3) 0.0496(16) Uani 1 1 d . . . . .
H6 H 0.232581 0.258907 0.102300 0.059 Uiso 1 1 calc R . . . .
C19 C 0.9183(4) 0.4231(3) 0.2708(3) 0.0568(18) Uani 1 1 d . . . . .
H19 H 0.961833 0.431050 0.286751 0.068 Uiso 1 1 calc R . . . .
C132 C 0.9635(5) 0.7169(3) -0.0699(3) 0.067(2) Uani 1 1 d . . . . .
C109 C 1.1856(3) 0.6930(3) 0.1024(2) 0.0404(14) Uani 1 1 d . . . . .
C41 C 0.3860(3) 0.2665(3) 0.6119(3) 0.0566(18) Uani 1 1 d . . . . .
H41A H 0.359553 0.292879 0.578197 0.085 Uiso 1 1 calc GR . . . .
H41B H 0.379036 0.290474 0.644817 0.085 Uiso 1 1 calc GR . . . .
H41C H 0.361452 0.232821 0.623552 0.085 Uiso 1 1 calc GR . . . .
C61 C 0.2549(3) 0.2064(3) 0.3882(2) 0.0430(15) Uani 1 1 d . . . . .
H61 H 0.202686 0.234939 0.390554 0.052 Uiso 1 1 calc R . . . .
C4 C 0.3253(4) 0.1926(3) 0.2219(3) 0.0555(18) Uani 1 1 d . . . . .
H4 H 0.322857 0.162703 0.254638 0.067 Uiso 1 1 calc R . . . .
C160 C 1.2680(5) 1.0398(4) 0.2516(3) 0.063(2) Uani 1 1 d . . . . .
H160 H 1.252138 1.079364 0.264116 0.075 Uiso 1 1 calc R . . . .
C155 C 1.2089(4) 1.0097(3) 0.2478(3) 0.0560(17) Uani 1 1 d . . . . .
C14 C 0.6807(3) 0.1340(2) 0.1475(3) 0.0400(14) Uani 1 1 d . . . . .
H14 H 0.640889 0.143341 0.179358 0.048 Uiso 1 1 calc R . . . .
C70 C 0.2221(4) 0.3367(3) 0.3871(3) 0.0598(18) Uani 1 1 d . . . . .
H70A H 0.194484 0.324991 0.424704 0.090 Uiso 1 1 calc GR . . . .
H70B H 0.196182 0.328722 0.354728 0.090 Uiso 1 1 calc GR . . . .
H70C H 0.218320 0.380403 0.383419 0.090 Uiso 1 1 calc GR . . . .
C107 C 0.9911(3) 0.9103(3) 0.1865(2) 0.0478(16) Uani 1 1 d . . . . .
H10G H 0.984764 0.868842 0.192150 0.072 Uiso 1 1 calc GR . . . .
H10H H 0.937868 0.939891 0.192656 0.072 Uiso 1 1 calc GR . . . .
H10I H 1.027305 0.913426 0.214856 0.072 Uiso 1 1 calc GR . . . .
C96 C 0.7418(4) 0.9244(3) 0.4360(3) 0.063(2) Uani 1 1 d . . . . .
H96 H 0.717542 0.963852 0.448028 0.075 Uiso 1 1 calc R . . . .
C36 C 0.7365(4) 0.3031(3) 0.4473(3) 0.0506(16) Uani 1 1 d . . . . .
H36A H 0.771523 0.309969 0.411853 0.076 Uiso 1 1 calc GR . . . .
H36B H 0.715908 0.268329 0.444263 0.076 Uiso 1 1 calc GR . . . .
H36C H 0.767838 0.294167 0.481908 0.076 Uiso 1 1 calc GR . . . .
C89 C 1.2692(4) 0.7782(3) 0.3052(3) 0.0565(18) Uani 1 1 d . . . . .
H89 H 1.312592 0.796488 0.298158 0.068 Uiso 1 1 calc R . . . .
C5 C 0.2688(4) 0.2054(3) 0.1789(3) 0.0546(17) Uani 1 1 d . . . . .
H5 H 0.229345 0.183555 0.182456 0.066 Uiso 1 1 calc R . . . .
C112 C 1.1516(4) 0.6699(3) 0.1629(3) 0.0621(19) Uani 1 1 d . . . . .
H11A H 1.177378 0.681069 0.193638 0.093 Uiso 1 1 calc GR . . . .
H11B H 1.162993 0.625363 0.166514 0.093 Uiso 1 1 calc GR . . . .
H11C H 1.092819 0.688642 0.167267 0.093 Uiso 1 1 calc GR . . . .
C26 C 0.2848(4) 0.5497(3) 0.3551(3) 0.0600(19) Uani 1 1 d . . . . .
H26 H 0.242628 0.570918 0.380923 0.072 Uiso 1 1 calc R . . . .
C12 C 0.7712(5) 0.0600(3) 0.0876(3) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.792099 0.019118 0.078578 0.082 Uiso 1 1 calc R . . . .
C17 C 0.8253(4) 0.4435(3) 0.1933(3) 0.0563(18) Uani 1 1 d . . . . .
H17 H 0.806614 0.465807 0.157150 0.068 Uiso 1 1 calc R . . . .
C90 C 1.2125(4) 0.7893(3) 0.2624(3) 0.0572(18) Uani 1 1 d . . . . .
H90 H 1.217381 0.815219 0.226946 0.069 Uiso 1 1 calc R . . . .
C11 C 0.8014(4) 0.1058(4) 0.0550(3) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.843232 0.095795 0.024520 0.085 Uiso 1 1 calc R . . . .
C116 C 0.5599(3) 0.9925(3) 0.1146(3) 0.0476(15) Uani 1 1 d . . . . .
H116 H 0.509378 1.022674 0.118984 0.057 Uiso 1 1 calc R . . . .
C24 C 0.3499(4) 0.5394(3) 0.2560(3) 0.068(2) Uani 1 1 d . . . . .
H24 H 0.352048 0.554310 0.215319 0.082 Uiso 1 1 calc R . . . .
C124 C 0.6595(4) 0.9707(3) -0.0635(3) 0.067(2) Uani 1 1 d . . . . .
H12M H 0.606323 0.962644 -0.058432 0.101 Uiso 1 1 calc GR . . . .
H12N H 0.685103 0.961948 -0.102703 0.101 Uiso 1 1 calc GR . . . .
H12O H 0.652602 1.013686 -0.059418 0.101 Uiso 1 1 calc GR . . . .
C32 C 0.5430(4) 0.3852(4) 0.6061(3) 0.068(2) Uani 1 1 d . . . . .
H32 H 0.532933 0.413152 0.634360 0.082 Uiso 1 1 calc R . . . .
C42 C 0.5218(4) 0.2003(3) 0.6491(3) 0.0595(19) Uani 1 1 d . . . . .
H42A H 0.515484 0.226194 0.680435 0.089 Uiso 1 1 calc GR . . . .
H42B H 0.579728 0.182873 0.638214 0.089 Uiso 1 1 calc GR . . . .
H42C H 0.496726 0.167255 0.662976 0.089 Uiso 1 1 calc GR . . . .
C31 C 0.5920(4) 0.3921(3) 0.5539(3) 0.0552(17) Uani 1 1 d . . . . .
H31 H 0.617195 0.424269 0.548405 0.066 Uiso 1 1 calc R . . . .
C103 C 1.2561(3) 0.7796(3) 0.0926(2) 0.0504(17) Uani 1 1 d . . . . .
H103 H 1.306065 0.749173 0.086744 0.061 Uiso 1 1 calc R . . . .
C75 C 0.6031(4) 0.5702(3) 0.2389(3) 0.0550(17) Uani 1 1 d . . . . .
H75 H 0.559409 0.561987 0.223300 0.066 Uiso 1 1 calc R . . . .
C50 C 0.8111(4) 0.0332(3) 0.5909(3) 0.065(2) Uani 1 1 d . . . . .
H50A H 0.863387 0.041442 0.591972 0.098 Uiso 1 1 calc GR . . . .
H50B H 0.820272 -0.009821 0.585732 0.098 Uiso 1 1 calc GR . . . .
H50C H 0.778158 0.041879 0.627864 0.098 Uiso 1 1 calc GR . . . .
C139 C 1.0878(4) 0.7476(3) -0.1188(3) 0.0642(19) Uani 1 1 d . . . . .
H13A H 1.111081 0.782151 -0.129600 0.096 Uiso 1 1 calc GR . . . .
H13B H 1.086401 0.729129 -0.154154 0.096 Uiso 1 1 calc GR . . . .
H13C H 1.121322 0.717086 -0.090829 0.096 Uiso 1 1 calc GR . . . .
C120 C 0.6592(3) 0.8909(3) 0.2734(2) 0.0479(16) Uani 1 1 d . . . . .
H12P H 0.685003 0.864337 0.307215 0.072 Uiso 1 1 calc GR . . . .
H12Q H 0.604527 0.886746 0.272405 0.072 Uiso 1 1 calc GR . . . .
H12R H 0.655673 0.933461 0.276879 0.072 Uiso 1 1 calc GR . . . .
C76 C 0.6384(4) 0.5333(3) 0.2879(3) 0.0558(18) Uani 1 1 d . . . . .
H76 H 0.617956 0.500480 0.306366 0.067 Uiso 1 1 calc R . . . .
C111 C 1.1465(5) 0.6816(3) 0.0511(3) 0.072(2) Uani 1 1 d . . . . .
H11D H 1.087932 0.701618 0.054844 0.108 Uiso 1 1 calc GR . . . .
H11E H 1.155805 0.637489 0.051346 0.108 Uiso 1 1 calc GR . . . .
H11F H 1.170417 0.698283 0.014141 0.108 Uiso 1 1 calc GR . . . .
C74 C 0.6321(4) 0.6197(3) 0.2125(3) 0.0549(17) Uani 1 1 d . . . . .
H74 H 0.607391 0.645117 0.179513 0.066 Uiso 1 1 calc R . . . .
C102 C 1.2578(3) 0.8397(3) 0.0937(3) 0.0505(16) Uani 1 1 d . . . . .
H102 H 1.307973 0.849541 0.087918 0.061 Uiso 1 1 calc R . . . .
C83 C 1.1560(5) 0.4998(3) 0.1134(3) 0.071(2) Uani 1 1 d . . . . .
H83 H 1.147222 0.509996 0.072817 0.085 Uiso 1 1 calc R . . . .
C20 C 0.8806(4) 0.3797(3) 0.3011(3) 0.0526(16) Uani 1 1 d . . . . .
H20 H 0.898748 0.358645 0.337825 0.063 Uiso 1 1 calc R . . . .
C128 C 0.8805(5) 0.6556(3) -0.0041(3) 0.072(2) Uani 1 1 d . . . . .
C95 C 0.7130(4) 0.8758(3) 0.4627(3) 0.0613(19) Uani 1 1 d . . . . .
H95 H 0.670267 0.882050 0.493022 0.074 Uiso 1 1 calc R . . . .
C133 C 0.8299(5) 0.6414(3) 0.0544(3) 0.064(2) Uani 1 1 d . . . . .
C18 C 0.8912(4) 0.4543(3) 0.2172(3) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.917118 0.483113 0.196401 0.079 Uiso 1 1 calc R . . . .
C136 C 0.8808(5) 0.6257(4) 0.1081(3) 0.091(3) Uani 1 1 d . . . . .
H13D H 0.915389 0.583414 0.109254 0.137 Uiso 1 1 calc GR . . . .
H13E H 0.844546 0.630203 0.144178 0.137 Uiso 1 1 calc GR . . . .
H13F H 0.914971 0.653470 0.105116 0.137 Uiso 1 1 calc GR . . . .
C97 C 0.8057(4) 0.9167(3) 0.3918(3) 0.0539(17) Uani 1 1 d . . . . .
H97 H 0.825716 0.950186 0.374894 0.065 Uiso 1 1 calc R . . . .
C134 C 0.7567(5) 0.7006(4) 0.0649(4) 0.086(3) Uani 1 1 d . . . . .
H13G H 0.778302 0.734062 0.070630 0.129 Uiso 1 1 calc GR . . . .
H13H H 0.722332 0.691479 0.099986 0.129 Uiso 1 1 calc GR . . . .
H13I H 0.724375 0.712759 0.030665 0.129 Uiso 1 1 calc GR . . . .
C38 C 0.7023(4) 0.4151(3) 0.4544(3) 0.064(2) Uani 1 1 d . . . . .
H38A H 0.659603 0.453977 0.455445 0.096 Uiso 1 1 calc GR . . . .
H38B H 0.739149 0.417515 0.419027 0.096 Uiso 1 1 calc GR . . . .
H38C H 0.732759 0.406947 0.489398 0.096 Uiso 1 1 calc GR . . . .
C56 C 0.8710(4) 0.1103(3) 0.2537(3) 0.063(2) Uani 1 1 d . . . . .
H56A H 0.848665 0.134114 0.217501 0.095 Uiso 1 1 calc GR . . . .
H56B H 0.880440 0.066629 0.251131 0.095 Uiso 1 1 calc GR . . . .
H56C H 0.922449 0.118182 0.258563 0.095 Uiso 1 1 calc GR . . . .
C142 C 0.0296(4) 0.2659(4) 0.4054(4) 0.075(2) Uani 1 1 d . . . . .
H142 H 0.045090 0.301657 0.389693 0.090 Uiso 1 1 calc R . . . .
C82 C 1.2272(5) 0.4561(3) 0.1313(3) 0.077(2) Uani 1 1 d . . . . .
H82 H 1.267522 0.437753 0.102715 0.092 Uiso 1 1 calc R . . . .
C158 C 1.3759(4) 0.9521(4) 0.2182(3) 0.066(2) Uani 1 1 d . . . . .
H158 H 1.431678 0.933290 0.208293 0.079 Uiso 1 1 calc R . . . .
C161 C 1.1205(4) 1.0400(4) 0.2652(3) 0.077(2) Uani 1 1 d . . . . .
H16A H 1.095439 1.067469 0.231583 0.115 Uiso 1 1 calc GR . . . .
H16B H 1.116723 1.063442 0.298029 0.115 Uiso 1 1 calc GR . . . .
H16C H 1.091991 1.008517 0.277146 0.115 Uiso 1 1 calc GR . . . .
C80 C 1.1804(4) 0.4685(3) 0.2342(3) 0.079(2) Uani 1 1 d . . . . .
H80 H 1.188662 0.457718 0.274816 0.094 Uiso 1 1 calc R . . . .
C131 C 0.9627(5) 0.6804(4) -0.1151(3) 0.083(2) Uani 1 1 d . . . . .
H131 H 0.987701 0.689660 -0.152825 0.100 Uiso 1 1 calc R . . . .
C13 C 0.7102(4) 0.0735(3) 0.1335(3) 0.0590(18) Uani 1 1 d . . . . .
H13 H 0.689214 0.042178 0.154923 0.071 Uiso 1 1 calc R . . . .
C129 C 0.8846(6) 0.6202(4) -0.0513(3) 0.091(3) Uani 1 1 d . . . . .
H129 H 0.858465 0.588579 -0.045224 0.109 Uiso 1 1 calc R . . . .
C157 C 1.3174(4) 0.9229(4) 0.2149(3) 0.069(2) Uani 1 1 d . . . . .
H157 H 1.333064 0.883522 0.202080 0.082 Uiso 1 1 calc R . . . .
C138 C 0.9482(5) 0.8142(4) -0.1401(3) 0.082(2) Uani 1 1 d . . . . .
H13J H 0.890710 0.825361 -0.125690 0.123 Uiso 1 1 calc GR . . . .
H13K H 0.955328 0.792832 -0.174917 0.123 Uiso 1 1 calc GR . . . .
H13L H 0.966173 0.851239 -0.150457 0.123 Uiso 1 1 calc GR . . . .
C159 C 1.3497(6) 1.0116(4) 0.2371(3) 0.084(3) Uani 1 1 d . . . . .
H159 H 1.388894 1.032407 0.239904 0.101 Uiso 1 1 calc R . . . .
C143 C 0.0074(5) 0.2557(5) 0.4642(5) 0.097(3) Uani 1 1 d . . . . .
H143 H 0.006853 0.285678 0.488431 0.117 Uiso 1 1 calc R . . . .
C110 C 1.2778(4) 0.6505(3) 0.0969(3) 0.079(2) Uani 1 1 d . . . . .
H11G H 1.303766 0.661226 0.058298 0.118 Uiso 1 1 calc GR . . . .
H11H H 1.278069 0.607444 0.101038 0.118 Uiso 1 1 calc GR . . . .
H11I H 1.307611 0.656838 0.127869 0.118 Uiso 1 1 calc GR . . . .
C149 C 0.4808(5) 0.7502(4) 0.0479(5) 0.084(3) Uani 1 1 d . . . . .
H149 H 0.470936 0.724500 0.022717 0.101 Uiso 1 1 calc R . . . .
C130 C 0.9267(6) 0.6311(4) -0.1068(4) 0.098(3) Uani 1 1 d . . . . .
H130 H 0.930713 0.606470 -0.137235 0.118 Uiso 1 1 calc R . . . .
C141 C 0.0289(4) 0.2218(4) 0.3683(4) 0.075(2) Uani 1 1 d . . . . .
C146 C 0.0050(5) 0.1701(4) 0.3924(5) 0.090(3) Uani 1 1 d . . . . .
H146 H 0.003612 0.140690 0.367991 0.108 Uiso 1 1 calc R . . . .
C152 C 0.5128(7) 0.8245(7) 0.1196(7) 0.131(6) Uani 1 1 d . . . . .
H152 H 0.525580 0.850166 0.143423 0.158 Uiso 1 1 calc R . . . .
C148 C 0.4958(5) 0.8074(5) 0.0235(5) 0.085(3) Uani 1 1 d . . . . .
C81 C 1.2392(5) 0.4393(4) 0.1918(3) 0.095(3) Uani 1 1 d . . . . .
H81 H 1.286367 0.408508 0.203927 0.113 Uiso 1 1 calc R . . . .
C25 C 0.2895(5) 0.5714(3) 0.2953(3) 0.091(3) Uani 1 1 d . . . . .
H25 H 0.251332 0.608162 0.281074 0.109 Uiso 1 1 calc R . . . .
C150 C 0.4807(6) 0.7325(5) 0.1074(6) 0.110(3) Uani 1 1 d . . . . .
H150 H 0.470764 0.694613 0.122948 0.132 Uiso 1 1 calc R . . . .
C135 C 0.7897(7) 0.5894(4) 0.0528(4) 0.129(4) Uani 1 1 d . . . . .
H13M H 0.760031 0.597760 0.017402 0.193 Uiso 1 1 calc GR . . . .
H13N H 0.751966 0.587487 0.087775 0.193 Uiso 1 1 calc GR . . . .
H13O H 0.831860 0.550220 0.052270 0.193 Uiso 1 1 calc GR . . . .
C153 C 0.5125(5) 0.8423(5) 0.0608(7) 0.120(4) Uani 1 1 d . . . . .
H153 H 0.524005 0.879721 0.045366 0.145 Uiso 1 1 calc R . . . .
C144 C -0.0162(7) 0.1991(6) 0.4925(6) 0.127(4) Uani 1 1 d . . . . .
H144 H -0.028860 0.191161 0.533562 0.153 Uiso 1 1 calc R . . . .
C154 C 0.4879(6) 0.8276(5) -0.0422(6) 0.144(5) Uani 1 1 d . . . . .
H15A H 0.485933 0.792969 -0.061543 0.216 Uiso 1 1 calc GR . . . .
H15B H 0.534827 0.841724 -0.059299 0.216 Uiso 1 1 calc GR . . . .
H15C H 0.437985 0.860931 -0.047881 0.216 Uiso 1 1 calc GR . . . .
C151 C 0.4959(7) 0.7715(7) 0.1473(6) 0.133(5) Uani 1 1 d . . . . .
H151 H 0.494130 0.761225 0.188797 0.160 Uiso 1 1 calc R . . . .
C145 C -0.0177(6) 0.1614(6) 0.4541(7) 0.128(4) Uani 1 1 d . . . . .
H145 H -0.034988 0.126118 0.468805 0.153 Uiso 1 1 calc R . . . .
C147 C 0.0542(6) 0.2325(5) 0.3053(4) 0.143(5) Uani 1 1 d . . . . .
H14D H 0.104703 0.201299 0.295719 0.215 Uiso 1 1 calc GR . . . .
H14E H 0.063145 0.273115 0.296392 0.215 Uiso 1 1 calc GR . . . .
H14F H 0.011642 0.230291 0.281801 0.215 Uiso 1 1 calc GR . . . .
S3A S 0.6695(2) 0.43549(15) 0.14130(14) 0.0381(6) Uani 0.579(4) 1 d D . P A 2
S2A S 0.6725(2) 0.31048(18) 0.07858(18) 0.0333(9) Uani 0.579(4) 1 d D . P A 2
S4A S 0.4645(2) 0.4680(2) 0.1617(2) 0.0394(10) Uani 0.579(4) 1 d D . P A 2
S1A S 0.4721(3) 0.3445(2) 0.09888(19) 0.0317(9) Uani 0.579(4) 1 d D . P A 2
O1B O 0.5064(6) 0.2812(5) 0.2029(5) 0.026(2) Uani 0.421(4) 1 d D . P A 1
O2B O 0.6717(5) 0.2525(5) 0.1868(5) 0.023(2) Uani 0.421(4) 1 d D . P A 1
O3B O 0.6737(9) 0.3578(9) 0.2388(12) 0.023(4) Uani 0.421(4) 1 d D . P A 1
O4B O 0.4998(6) 0.3888(6) 0.2563(8) 0.023(2) Uani 0.421(4) 1 d D . P A 1


_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
Pt2 V2 2.7647(8) . ?
Pt2 S7 2.3279(14) . ?
Pt2 S8 2.3220(13) . ?
Pt2 S5 2.3128(14) . ?
Pt2 S6 2.3253(13) . ?
Pt1 V1 2.7874(8) . ?
Pt1 S1B 2.313(6) . ?
Pt1 S2B 2.366(5) . ?
Pt1 S4B 2.277(6) . ?
Pt1 S3B 2.335(4) . ?
Pt1 S3A 2.327(3) . ?
Pt1 S2A 2.295(4) . ?
Pt1 S4A 2.360(4) . ?
Pt1 S1A 2.326(5) . ?
Ce1 O8 2.216(3) . ?
Ce1 O7 2.212(3) . ?
Ce1 O6 2.172(3) . ?
Ce1 O5 2.525(3) . ?
Ce2 O13 2.529(3) . ?
Ce2 O15 2.218(3) . ?
Ce2 O14 2.210(3) . ?
Ce2 O16 2.171(3) . ?
V2 O9 1.984(3) . ?
V2 O13 1.619(3) . ?
V2 O12 1.986(3) . ?
V2 O11 1.982(3) . ?
V2 O10 1.994(3) . ?
V1 O5 1.629(3) . ?
V1 O3A 1.985(9) . ?
V1 O4A 2.007(8) . ?
V1 O2A 1.940(7) . ?
V1 O1A 1.992(7) . ?
V1 O1B 1.983(9) . ?
V1 O2B 2.027(9) . ?
V1 O3B 1.987(12) . ?
V1 O4B 1.944(11) . ?
S7 C85 1.702(5) . ?
S8 C92 1.708(5) . ?
S5 C71 1.706(5) . ?
S6 C78 1.708(5) . ?
S1B C1 1.672(8) . ?
S2B C8 1.650(7) . ?
S4B C22 1.713(8) . ?
S3B C15 1.711(7) . ?
O9 C71 1.267(5) . ?
O8 C57 1.347(5) . ?
O12 C92 1.267(5) . ?
O11 C85 1.260(5) . ?
O15 C113 1.354(5) . ?
O10 C78 1.253(6) . ?
O7 C43 1.348(5) . ?
O14 C99 1.350(5) . ?
O6 C29 1.354(6) . ?
O16 C127 1.302(6) . ?
O3A C15 1.267(16) . ?
O4A C22 1.268(11) . ?
O2A C8 1.264(9) . ?
O1A C1 1.275(9) . ?
C85 C86 1.481(7) . ?
C57 C58 1.425(7) . ?
C57 C62 1.425(7) . ?
C113 C118 1.418(7) . ?
C113 C114 1.430(6) . ?
C58 C59 1.380(6) . ?
C58 C63 1.540(7) . ?
C71 C72 1.473(7) . ?
C15 C16 1.467(7) . ?
C15 S3A 1.713(6) . ?
C15 O3B 1.28(2) . ?
C92 C93 1.476(6) . ?
C43 C44 1.415(7) . ?
C43 C48 1.439(6) . ?
C86 C87 1.395(7) . ?
C86 C91 1.384(7) . ?
C121 C119 1.533(6) . ?
C118 C123 1.553(7) . ?
C118 C117 1.387(7) . ?
C29 C34 1.424(7) . ?
C29 C30 1.430(7) . ?
C99 C100 1.418(7) . ?
C99 C104 1.436(7) . ?
C8 C9 1.477(7) . ?
C8 S2A 1.736(6) . ?
C8 O2B 1.310(12) . ?
C22 C23 1.484(6) . ?
C22 S4A 1.709(7) . ?
C22 O4B 1.259(15) . ?
C1 C2 1.474(6) . ?
C1 S1A 1.708(6) . ?
C1 O1B 1.290(11) . ?
C2 C7 1.397(7) . ?
C2 C3 1.394(7) . ?
C72 C77 1.390(7) . ?
C72 C73 1.382(7) . ?
C87 C88 1.383(7) . ?
C114 C119 1.535(7) . ?
C114 C115 1.400(7) . ?
C100 C101 1.398(7) . ?
C100 C105 1.524(7) . ?
C59 C60 1.373(7) . ?
C93 C94 1.403(7) . ?
C93 C98 1.383(7) . ?
C63 C65 1.538(7) . ?
C63 C64 1.546(7) . ?
C63 C66 1.547(7) . ?
C78 C79 1.502(7) . ?
C23 C28 1.389(7) . ?
C23 C24 1.397(8) . ?
C9 C10 1.381(7) . ?
C9 C14 1.388(7) . ?
C16 C21 1.388(7) . ?
C16 C17 1.396(7) . ?
C79 C84 1.370(7) . ?
C79 C80 1.400(8) . ?
C34 C39 1.549(7) . ?
C34 C33 1.393(8) . ?
C127 C132 1.441(8) . ?
C127 C128 1.411(8) . ?
C122 C119 1.543(7) . ?
C44 C49 1.555(7) . ?
C44 C45 1.385(7) . ?
C101 C102 1.378(8) . ?
C55 C53 1.534(7) . ?
C48 C47 1.402(7) . ?
C48 C53 1.529(7) . ?
C108 C105 1.546(7) . ?
C123 C126 1.539(7) . ?
C123 C125 1.543(8) . ?
C123 C124 1.534(7) . ?
C62 C67 1.538(7) . ?
C62 C61 1.401(7) . ?
C52 C49 1.517(7) . ?
C105 C106 1.543(7) . ?
C105 C107 1.551(7) . ?
C49 C51 1.538(7) . ?
C49 C50 1.533(8) . ?
C7 C6 1.373(7) . ?
C94 C95 1.386(8) . ?
C119 C120 1.541(6) . ?
C91 C90 1.380(7) . ?
C28 C27 1.373(7) . ?
C45 C46 1.387(7) . ?
C60 C61 1.368(7) . ?
C3 C4 1.377(7) . ?
C137 C140 1.526(7) . ?
C137 C132 1.512(8) . ?
C137 C139 1.515(8) . ?
C137 C138 1.555(9) . ?
C88 C89 1.375(8) . ?
C37 C35 1.549(8) . ?
C35 C30 1.524(7) . ?
C35 C36 1.549(8) . ?
C35 C38 1.533(7) . ?
C10 C11 1.376(9) . ?
C67 C68 1.528(8) . ?
C67 C69 1.522(7) . ?
C67 C70 1.551(7) . ?
C47 C46 1.367(8) . ?
C21 C20 1.388(7) . ?
C117 C116 1.384(7) . ?
C39 C40 1.536(7) . ?
C39 C41 1.546(7) . ?
C39 C42 1.534(8) . ?
C30 C31 1.385(7) . ?
C33 C32 1.358(8) . ?
C115 C116 1.364(7) . ?
C27 C26 1.361(8) . ?
C98 C97 1.389(8) . ?
C84 C83 1.389(8) . ?
C77 C76 1.385(8) . ?
C104 C109 1.534(7) . ?
C104 C103 1.395(8) . ?
C73 C74 1.379(8) . ?
C53 C54 1.540(7) . ?
C53 C56 1.546(7) . ?
C156 C155 1.362(8) . ?
C156 C157 1.399(9) . ?
C6 C5 1.372(8) . ?
C19 C20 1.377(8) . ?
C19 C18 1.363(9) . ?
C132 C131 1.406(9) . ?
C109 C112 1.499(7) . ?
C109 C111 1.488(8) . ?
C109 C110 1.576(8) . ?
C4 C5 1.382(8) . ?
C160 C155 1.379(9) . ?
C160 C159 1.366(10) . ?
C155 C161 1.485(9) . ?
C14 C13 1.380(8) . ?
C96 C95 1.362(9) . ?
C96 C97 1.373(8) . ?
C89 C90 1.386(8) . ?
C26 C25 1.367(9) . ?
C12 C11 1.366(10) . ?
C12 C13 1.375(9) . ?
C17 C18 1.391(8) . ?
C24 C25 1.379(8) . ?
C32 C31 1.376(8) . ?
C103 C102 1.368(8) . ?
C75 C76 1.367(9) . ?
C75 C74 1.377(8) . ?
C83 C82 1.373(9) . ?
C128 C133 1.534(8) . ?
C128 C129 1.409(9) . ?
C133 C136 1.510(9) . ?
C133 C134 1.560(10) . ?
C133 C135 1.525(9) . ?
C142 C143 1.341(11) . ?
C142 C141 1.396(10) . ?
C82 C81 1.385(10) . ?
C158 C157 1.355(9) . ?
C158 C159 1.398(10) . ?
C80 C81 1.386(8) . ?
C131 C130 1.397(10) . ?
C129 C130 1.394(10) . ?
C143 C144 1.482(14) . ?
C149 C148 1.408(12) . ?
C149 C150 1.343(12) . ?
C141 C146 1.364(11) . ?
C141 C147 1.444(11) . ?
C146 C145 1.401(13) . ?
C152 C153 1.329(15) . ?
C152 C151 1.356(16) . ?
C148 C153 1.341(12) . ?
C148 C154 1.495(13) . ?
C150 C151 1.442(14) . ?
C144 C145 1.310(14) . ?

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
S7 Pt2 V2 90.21(4) . . ?
S8 Pt2 V2 90.58(4) . . ?
S8 Pt2 S7 88.56(5) . . ?
S8 Pt2 S6 177.75(5) . . ?
S5 Pt2 V2 90.50(4) . . ?
S5 Pt2 S7 179.29(5) . . ?
S5 Pt2 S8 91.39(5) . . ?
S5 Pt2 S6 90.52(5) . . ?
S6 Pt2 V2 90.58(4) . . ?
S6 Pt2 S7 89.51(5) . . ?
S1B Pt1 V1 89.40(16) . . ?
S1B Pt1 S2B 87.26(15) . . ?
S1B Pt1 S3B 176.61(15) . . ?
S2B Pt1 V1 90.30(13) . . ?
S4B Pt1 V1 90.11(17) . . ?
S4B Pt1 S1B 90.76(17) . . ?
S4B Pt1 S2B 177.98(16) . . ?
S4B Pt1 S3B 92.62(16) . . ?
S3B Pt1 V1 90.70(10) . . ?
S3B Pt1 S2B 89.35(14) . . ?
S3A Pt1 V1 90.70(7) . . ?
S3A Pt1 S4A 90.23(12) . . ?
S2A Pt1 V1 90.26(10) . . ?
S2A Pt1 S3A 92.01(11) . . ?
S2A Pt1 S4A 177.44(13) . . ?
S2A Pt1 S1A 89.10(11) . . ?
S4A Pt1 V1 90.96(12) . . ?
S1A Pt1 V1 90.90(12) . . ?
S1A Pt1 S3A 178.05(13) . . ?
S1A Pt1 S4A 88.62(12) . . ?
O8 Ce1 O5 88.34(11) . . ?
O7 Ce1 O8 130.69(12) . . ?
O7 Ce1 O5 114.98(11) . . ?
O6 Ce1 O8 110.00(12) . . ?
O6 Ce1 O7 99.75(13) . . ?
O6 Ce1 O5 113.46(11) . . ?
O15 Ce2 O13 114.29(10) . . ?
O14 Ce2 O13 87.95(11) . . ?
O14 Ce2 O15 131.26(12) . . ?
O16 Ce2 O13 115.37(11) . . ?
O16 Ce2 O15 99.48(13) . . ?
O16 Ce2 O14 109.36(12) . . ?
O9 V2 Pt2 81.88(10) . . ?
O9 V2 O12 91.26(13) . . ?
O9 V2 O10 90.00(14) . . ?
O13 V2 Pt2 179.37(12) . . ?
O13 V2 O9 97.53(15) . . ?
O13 V2 O12 98.64(14) . . ?
O13 V2 O11 98.33(14) . . ?
O13 V2 O10 97.65(14) . . ?
O12 V2 Pt2 81.61(9) . . ?
O12 V2 O10 163.36(14) . . ?
O11 V2 Pt2 82.27(9) . . ?
O11 V2 O9 164.11(14) . . ?
O11 V2 O12 85.35(13) . . ?
O11 V2 O10 88.92(14) . . ?
O10 V2 Pt2 82.14(9) . . ?
O5 V1 Pt1 179.01(11) . . ?
O5 V1 O3A 98.2(6) . . ?
O5 V1 O4A 96.7(4) . . ?
O5 V1 O2A 100.1(3) . . ?
O5 V1 O1A 98.9(3) . . ?
O5 V1 O1B 98.1(4) . . ?
O5 V1 O2B 96.9(4) . . ?
O5 V1 O3B 96.5(9) . . ?
O5 V1 O4B 97.7(6) . . ?
O3A V1 Pt1 81.4(6) . . ?
O3A V1 O4A 89.5(4) . . ?
O3A V1 O1A 162.9(7) . . ?
O4A V1 Pt1 82.4(4) . . ?
O2A V1 Pt1 80.8(3) . . ?
O2A V1 O3A 92.7(3) . . ?
O2A V1 O4A 162.6(3) . . ?
O2A V1 O1A 85.2(3) . . ?
O1A V1 Pt1 81.5(2) . . ?
O1A V1 O4A 87.6(3) . . ?
O1B V1 Pt1 82.6(3) . . ?
O1B V1 O2B 83.6(4) . . ?
O1B V1 O3B 164.3(8) . . ?
O2B V1 Pt1 83.8(4) . . ?
O3B V1 Pt1 82.9(8) . . ?
O3B V1 O2B 89.0(5) . . ?
O4B V1 Pt1 81.6(5) . . ?
O4B V1 O1B 92.4(4) . . ?
O4B V1 O2B 165.3(5) . . ?
O4B V1 O3B 91.3(5) . . ?
C85 S7 Pt2 103.42(17) . . ?
C92 S8 Pt2 101.94(16) . . ?
C71 S5 Pt2 103.33(17) . . ?
C78 S6 Pt2 102.83(17) . . ?
C1 S1B Pt1 105.2(3) . . ?
C8 S2B Pt1 103.1(3) . . ?
C22 S4B Pt1 105.0(3) . . ?
C15 S3B Pt1 103.1(3) . . ?
C71 O9 V2 134.5(3) . . ?
C57 O8 Ce1 167.3(3) . . ?
V2 O13 Ce2 175.78(17) . . ?
C92 O12 V2 135.4(3) . . ?
C85 O11 V2 134.2(3) . . ?
C113 O15 Ce2 167.9(3) . . ?
C78 O10 V2 132.9(3) . . ?
C43 O7 Ce1 167.9(3) . . ?
C99 O14 Ce2 167.6(3) . . ?
C29 O6 Ce1 177.4(3) . . ?
V1 O5 Ce1 174.43(18) . . ?
C127 O16 Ce2 173.9(4) . . ?
C15 O3A V1 136.5(13) . . ?
C22 O4A V1 132.1(7) . . ?
C8 O2A V1 138.9(6) . . ?
C1 O1A V1 133.2(5) . . ?
O11 C85 S7 123.4(4) . . ?
O11 C85 C86 117.0(4) . . ?
C86 C85 S7 119.6(4) . . ?
O8 C57 C58 120.0(4) . . ?
O8 C57 C62 119.9(5) . . ?
C62 C57 C58 120.1(4) . . ?
O15 C113 C118 120.8(4) . . ?
O15 C113 C114 119.5(4) . . ?
C118 C113 C114 119.7(4) . . ?
C57 C58 C63 120.6(4) . . ?
C59 C58 C57 119.1(5) . . ?
C59 C58 C63 120.2(4) . . ?
O9 C71 S5 123.1(4) . . ?
O9 C71 C72 117.9(4) . . ?
C72 C71 S5 119.0(4) . . ?
O3A C15 C16 118.5(9) . . ?
O3A C15 S3A 122.5(9) . . ?
C16 C15 S3B 118.9(4) . . ?
C16 C15 S3A 118.9(4) . . ?
O3B C15 S3B 124.4(11) . . ?
O3B C15 C16 116.6(11) . . ?
O12 C92 S8 123.4(4) . . ?
O12 C92 C93 117.4(4) . . ?
C93 C92 S8 119.1(3) . . ?
O7 C43 C44 121.1(4) . . ?
O7 C43 C48 119.0(4) . . ?
C44 C43 C48 119.9(4) . . ?
C87 C86 C85 122.5(5) . . ?
C91 C86 C85 118.6(5) . . ?
C91 C86 C87 118.8(5) . . ?
C113 C118 C123 121.6(4) . . ?
C117 C118 C113 118.1(5) . . ?
C117 C118 C123 120.4(5) . . ?
O6 C29 C34 121.2(4) . . ?
O6 C29 C30 118.3(4) . . ?
C34 C29 C30 120.5(5) . . ?
O14 C99 C100 119.3(4) . . ?
O14 C99 C104 120.1(5) . . ?
C100 C99 C104 120.6(5) . . ?
O2A C8 C9 117.5(5) . . ?
O2A C8 S2A 120.2(5) . . ?
C9 C8 S2B 115.1(4) . . ?
C9 C8 S2A 122.1(4) . . ?
O2B C8 S2B 128.0(6) . . ?
O2B C8 C9 116.9(6) . . ?
O4A C22 C23 117.0(6) . . ?
O4A C22 S4A 126.3(6) . . ?
C23 C22 S4B 122.4(4) . . ?
C23 C22 S4A 116.7(4) . . ?
O4B C22 S4B 120.5(8) . . ?
O4B C22 C23 117.1(8) . . ?
O1A C1 C2 118.4(5) . . ?
O1A C1 S1A 122.8(5) . . ?
C2 C1 S1B 120.7(4) . . ?
C2 C1 S1A 118.4(4) . . ?
O1B C1 S1B 123.4(6) . . ?
O1B C1 C2 115.6(6) . . ?
C7 C2 C1 122.9(5) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C7 119.1(5) . . ?
C77 C72 C71 122.7(5) . . ?
C73 C72 C71 119.0(5) . . ?
C73 C72 C77 118.3(5) . . ?
C88 C87 C86 120.3(5) . . ?
C113 C114 C119 121.1(4) . . ?
C115 C114 C113 118.3(5) . . ?
C115 C114 C119 120.6(4) . . ?
C99 C100 C105 121.7(4) . . ?
C101 C100 C99 118.3(5) . . ?
C101 C100 C105 120.0(5) . . ?
C60 C59 C58 121.2(5) . . ?
C94 C93 C92 121.7(5) . . ?
C98 C93 C92 119.0(4) . . ?
C98 C93 C94 119.3(5) . . ?
C58 C63 C64 112.7(4) . . ?
C58 C63 C66 109.2(4) . . ?
C65 C63 C58 111.2(4) . . ?
C65 C63 C64 106.0(5) . . ?
C65 C63 C66 111.4(4) . . ?
C64 C63 C66 106.1(4) . . ?
O10 C78 S6 124.3(4) . . ?
O10 C78 C79 117.5(4) . . ?
C79 C78 S6 118.2(4) . . ?
C28 C23 C22 119.2(5) . . ?
C28 C23 C24 118.4(5) . . ?
C24 C23 C22 122.3(5) . . ?
C10 C9 C8 123.1(5) . . ?
C10 C9 C14 119.5(5) . . ?
C14 C9 C8 117.3(4) . . ?
C21 C16 C15 119.0(5) . . ?
C21 C16 C17 118.4(5) . . ?
C17 C16 C15 122.5(5) . . ?
C84 C79 C78 119.3(5) . . ?
C84 C79 C80 118.7(5) . . ?
C80 C79 C78 121.7(5) . . ?
C29 C34 C39 127.2(5) . . ?
C33 C34 C29 116.5(5) . . ?
C33 C34 C39 116.3(5) . . ?
O16 C127 C132 119.9(5) . . ?
O16 C127 C128 119.2(5) . . ?
C128 C127 C132 120.5(5) . . ?
C43 C44 C49 121.7(4) . . ?
C45 C44 C43 118.9(5) . . ?
C45 C44 C49 119.3(5) . . ?
C102 C101 C100 121.6(6) . . ?
C43 C48 C53 121.4(4) . . ?
C47 C48 C43 117.6(5) . . ?
C47 C48 C53 121.0(5) . . ?
C126 C123 C118 110.3(4) . . ?
C126 C123 C125 110.1(5) . . ?
C125 C123 C118 110.7(4) . . ?
C124 C123 C118 112.0(4) . . ?
C124 C123 C126 106.2(5) . . ?
C124 C123 C125 107.4(5) . . ?
C57 C62 C67 123.1(4) . . ?
C61 C62 C57 116.9(5) . . ?
C61 C62 C67 119.9(5) . . ?
C100 C105 C108 111.1(4) . . ?
C100 C105 C106 113.3(4) . . ?
C100 C105 C107 108.7(5) . . ?
C108 C105 C107 111.4(4) . . ?
C106 C105 C108 106.3(5) . . ?
C106 C105 C107 105.9(5) . . ?
C52 C49 C44 110.8(4) . . ?
C52 C49 C51 109.8(4) . . ?
C52 C49 C50 106.6(5) . . ?
C51 C49 C44 110.0(4) . . ?
C50 C49 C44 112.4(4) . . ?
C50 C49 C51 107.0(5) . . ?
C6 C7 C2 120.5(5) . . ?
C95 C94 C93 119.4(6) . . ?
C121 C119 C114 110.4(4) . . ?
C121 C119 C122 112.3(4) . . ?
C121 C119 C120 106.0(4) . . ?
C114 C119 C122 109.5(4) . . ?
C114 C119 C120 112.4(4) . . ?
C120 C119 C122 106.1(4) . . ?
C90 C91 C86 121.0(5) . . ?
C27 C28 C23 120.8(5) . . ?
C44 C45 C46 121.5(5) . . ?
C61 C60 C59 120.0(5) . . ?
C4 C3 C2 119.6(5) . . ?
C140 C137 C138 105.3(5) . . ?
C132 C137 C140 117.5(5) . . ?
C132 C137 C139 110.9(5) . . ?
C132 C137 C138 107.7(5) . . ?
C139 C137 C140 108.4(5) . . ?
C139 C137 C138 106.4(5) . . ?
C89 C88 C87 120.0(5) . . ?
C30 C35 C37 110.3(5) . . ?
C30 C35 C36 111.4(5) . . ?
C30 C35 C38 112.9(5) . . ?
C36 C35 C37 110.6(5) . . ?
C38 C35 C37 106.2(5) . . ?
C38 C35 C36 105.2(5) . . ?
C11 C10 C9 119.9(6) . . ?
C62 C67 C70 112.0(4) . . ?
C68 C67 C62 112.9(5) . . ?
C68 C67 C70 105.2(5) . . ?
C69 C67 C62 109.4(4) . . ?
C69 C67 C68 111.4(5) . . ?
C69 C67 C70 105.6(5) . . ?
C46 C47 C48 121.9(5) . . ?
C20 C21 C16 120.3(5) . . ?
C116 C117 C118 122.8(5) . . ?
C40 C39 C34 116.7(4) . . ?
C40 C39 C41 107.0(4) . . ?
C41 C39 C34 109.7(5) . . ?
C42 C39 C34 108.3(5) . . ?
C42 C39 C40 105.9(5) . . ?
C42 C39 C41 109.0(5) . . ?
C29 C30 C35 121.9(5) . . ?
C31 C30 C29 117.5(5) . . ?
C31 C30 C35 120.6(5) . . ?
C32 C33 C34 124.3(6) . . ?
C116 C115 C114 122.1(5) . . ?
C26 C27 C28 120.3(6) . . ?
C93 C98 C97 120.6(5) . . ?
C79 C84 C83 121.2(6) . . ?
C76 C77 C72 121.0(6) . . ?
C99 C104 C109 122.7(5) . . ?
C103 C104 C99 116.8(5) . . ?
C103 C104 C109 120.4(5) . . ?
C47 C46 C45 120.1(5) . . ?
C74 C73 C72 120.6(5) . . ?
C55 C53 C54 111.7(5) . . ?
C55 C53 C56 105.9(5) . . ?
C48 C53 C55 109.3(4) . . ?
C48 C53 C54 110.4(5) . . ?
C48 C53 C56 112.8(4) . . ?
C54 C53 C56 106.6(4) . . ?
C155 C156 C157 120.8(6) . . ?
C5 C6 C7 120.0(6) . . ?
C18 C19 C20 119.5(6) . . ?
C127 C132 C137 128.2(5) . . ?
C131 C132 C127 116.4(6) . . ?
C131 C132 C137 115.0(6) . . ?
C104 C109 C110 110.9(5) . . ?
C112 C109 C104 110.2(5) . . ?
C112 C109 C110 104.0(5) . . ?
C111 C109 C104 112.1(5) . . ?
C111 C109 C112 114.2(5) . . ?
C111 C109 C110 104.9(5) . . ?
C60 C61 C62 122.6(5) . . ?
C3 C4 C5 120.5(5) . . ?
C159 C160 C155 120.1(7) . . ?
C156 C155 C160 118.9(7) . . ?
C156 C155 C161 121.2(7) . . ?
C160 C155 C161 119.8(7) . . ?
C13 C14 C9 120.2(5) . . ?
C95 C96 C97 121.6(6) . . ?
C88 C89 C90 120.3(5) . . ?
C6 C5 C4 120.2(5) . . ?
C27 C26 C25 120.1(6) . . ?
C11 C12 C13 121.0(6) . . ?
C18 C17 C16 120.2(6) . . ?
C91 C90 C89 119.5(6) . . ?
C12 C11 C10 120.1(6) . . ?
C115 C116 C117 119.0(5) . . ?
C25 C24 C23 119.5(6) . . ?
C33 C32 C31 118.1(6) . . ?
C32 C31 C30 123.1(6) . . ?
C102 C103 C104 123.0(6) . . ?
C76 C75 C74 120.1(6) . . ?
C75 C76 C77 119.7(6) . . ?
C75 C74 C73 120.3(6) . . ?
C103 C102 C101 119.7(5) . . ?
C82 C83 C84 119.7(6) . . ?
C19 C20 C21 120.7(6) . . ?
C127 C128 C133 123.0(5) . . ?
C129 C128 C127 119.3(6) . . ?
C129 C128 C133 117.7(6) . . ?
C96 C95 C94 120.0(6) . . ?
C128 C133 C134 108.6(6) . . ?
C136 C133 C128 112.1(6) . . ?
C136 C133 C134 107.5(6) . . ?
C136 C133 C135 109.0(7) . . ?
C135 C133 C128 113.7(5) . . ?
C135 C133 C134 105.5(7) . . ?
C19 C18 C17 120.8(6) . . ?
C96 C97 C98 119.0(6) . . ?
C143 C142 C141 118.8(9) . . ?
C83 C82 C81 120.2(6) . . ?
C157 C158 C159 117.8(7) . . ?
C81 C80 C79 120.4(6) . . ?
C130 C131 C132 124.2(7) . . ?
C12 C13 C14 119.2(6) . . ?
C130 C129 C128 121.9(7) . . ?
C158 C157 C156 120.7(7) . . ?
C160 C159 C158 121.6(7) . . ?
C142 C143 C144 123.5(9) . . ?
C150 C149 C148 120.4(9) . . ?
C129 C130 C131 117.5(7) . . ?
C142 C141 C147 118.5(10) . . ?
C146 C141 C142 119.4(8) . . ?
C146 C141 C147 122.1(9) . . ?
C141 C146 C145 119.8(9) . . ?
C153 C152 C151 124.7(14) . . ?
C149 C148 C154 118.4(9) . . ?
C153 C148 C149 118.2(11) . . ?
C153 C148 C154 123.4(12) . . ?
C82 C81 C80 119.6(7) . . ?
C26 C25 C24 120.9(6) . . ?
C149 C150 C151 120.8(11) . . ?
C152 C153 C148 121.2(12) . . ?
C145 C144 C143 113.4(12) . . ?
C152 C151 C150 114.6(13) . . ?
C144 C145 C146 125.0(12) . . ?
C15 S3A Pt1 103.3(2) . . ?
C8 S2A Pt1 103.2(2) . . ?
C22 S4A Pt1 101.8(3) . . ?
C1 S1A Pt1 103.5(3) . . ?
C1 O1B V1 132.7(7) . . ?
C8 O2B V1 127.5(7) . . ?
C15 O3B V1 135.0(17) . . ?
C22 O4B V1 138.8(12) . . ?

