# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_P
_database_code_depnum_ccdc_archive 'CCDC 1028514'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_audit_creation_date             2015-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C42 H46 N5 O Pt, C F3 O3 S, C4 H8 O, C3 H7 N O'
_chemical_formula_sum            'C50 H61 F3 N6 O6 Pt S'
_chemical_formula_weight         1126.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1155(3)
_cell_length_b                   29.9363(5)
_cell_length_c                   15.1278(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.253(3)
_cell_angle_gamma                90
_cell_volume                     5078.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7758
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      ?1.359
_cell_measurement_theta_min      23.765
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_T_max  0.8467
_exptl_absorpt_correction_T_min  0.5977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27099
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         23.765
_diffrn_reflns_theta_min         1.359
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7006
_reflns_number_total             7758
_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
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²+2.2539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          
;
 C7 C8 C9 of tertiary butyl undergo disorder.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H19(0.055) H22(0.057) H34(0.074) H13(0.057) H26A(0.16) H26B(0.16)
 H26C(0.16) H31(0.078) H35(0.073) H38(0.077) H32(0.078) H3(0.077) H5(0.07)
 H18A(0.1) H18B(0.1) H18C(0.1) H17A(0.106) H17B(0.106) H17C(0.106) H29(0.063)
 H28(0.066) H16A(0.122) H16B(0.122) H16C(0.122) H4(0.067) H4A(0.087) H39(0.086)
 H10(0.066) H41(0.093) H42(0.078) H40(0.092) H27A(0.137) H27B(0.137)
 H27C(0.137) H25A(0.159) H25B(0.159) H25C(0.159) H47A(0.13) H47B(0.13)
 H44A(0.161) H44B(0.161) H46A(0.173) H46B(0.173) H45A(0.202) H45B(0.202)
 H50A(0.364) H50B(0.364) H50C(0.364) H48A(0.33) H48B(0.33) H48C(0.33)
 H49(0.173) H7A(0.178) H7B(0.178) H7C(0.178) H8A(0.174) H8B(0.174) H8C(0.174)
 H9A(0.187) H9B(0.187) H9C(0.187) H7AA(0.19) H7AB(0.19) H7AC(0.19) H8AA(0.176)
 H8AB(0.176) H8AC(0.176) H9AA(0.155) H9AB(0.155) H9AC(0.155)
 Fixed X: H19(0.6609) H22(0.7) H34(0.3322) H13(0.5277) H26A(0.909)
 H26B(0.9545) H26C(0.9089) H31(0.3413) H35(0.3835) H38(0.1485) H32(0.2817)
 H3(0.3611) H5(0.2627) H18A(0.8171) H18B(0.8077) H18C(0.8146) H17A(0.654)
 H17B(0.5272) H17C(0.63) H29(0.5407) H28(0.6432) H16A(0.621) H16B(0.5138)
 H16C(0.6316) H4(0.2784) H4A(0.3146) H39(0.0748) H10(0.4436) H41(0.1533)
 H42(0.2278) H40(0.0786) H27A(0.7837) H27B(0.6729) H27C(0.8007) H25A(0.7984)
 H25B(0.6702) H25C(0.7794) H47A(0.3436) H47B(0.305) H44A(0.62) H44B(0.5106)
 H46A(0.3708) H46B(0.4445) H45A(0.5263) H45B(0.5994) H50A(0.9908) H50B(1.0953)
 H50C(0.9929) H48A(1.2253) H48B(1.134) H48C(1.2359) H49(1.048) H7A(0.1714)
 H7B(0.1906) H7C(0.1993) H8A(0.3962) H8B(0.3823) H8C(0.496) H9A(0.3523)
 H9B(0.3705) H9C(0.475) H7AA(0.1849) H7AB(0.2895) H7AC(0.2719) H8AA(0.4965)
 H8AB(0.4501) H8AC(0.5147) H9AA(0.2558) H9AB(0.2091) H9AC(0.3294)
 Fixed Y: H19(0.3875) H22(0.4446) H34(0.4157) H13(0.262) H26A(0.4838)
 H26B(0.5172) H26C(0.4697) H31(0.2819) H35(0.4136) H38(0.2562) H32(0.2837)
 H3(0.2542) H5(0.365) H18A(0.3167) H18B(0.2925) H18C(0.3448) H17A(0.3885)
 H17B(0.3679) H17C(0.3593) H29(0.4235) H28(0.4877) H16A(0.2819) H16B(0.2797)
 H16C(0.2535) H4(0.3817) H4A(0.1823) H39(0.2275) H10(0.2057) H41(0.3394)
 H42(0.3693) H40(0.2677) H27A(0.5405) H27B(0.5578) H27C(0.5758) H25A(0.5586)
 H25B(0.5377) H25C(0.5103) H47A(0.2159) H47B(0.1668) H44A(0.1523) H44B(0.1197)
 H46A(0.1483) H46B(0.1929) H45A(0.1145) H45B(0.1593) H50A(0.5543) H50B(0.5252)
 H50C(0.5026) H48A(0.5022) H48B(0.4709) H48C(0.4941) H49(0.588) H7A(0.146)
 H7B(0.134) H7C(0.0967) H8A(0.0746) H8B(0.1111) H8C(0.1106) H9A(0.1419)
 H9B(0.0927) H9C(0.1273) H7AA(0.1233) H7AB(0.1229) H7AC(0.0824) H8AA(0.1207)
 H8AB(0.0821) H8AC(0.1234) H9AA(0.1673) H9AB(0.1189) H9AC(0.1259)
 Fixed Z: H19(0.2806) H22(0.3939) H34(0.9114) H13(0.2293) H26A(0.6295)
 H26B(0.5709) H26C(0.5297) H31(0.7675) H35(0.7802) H38(1.1315) H32(0.8948)
 H3(0.5519) H5(1.1462) H18A(0.1582) H18B(0.247) H18C(0.2449) H17A(0.1333)
 H17B(0.0789) H17C(0.0419) H29(0.621) H28(0.6231) H16A(0.0419) H16B(0.0757)
 H16C(0.1318) H4(1.0218) H4A(0.4979) H39(1.24) H10(0.2973) H41(1.3889)
 H42(1.2823) H40(1.3674) H27A(0.6455) H27B(0.5587) H27C(0.5751) H25A(0.4292)
 H25B(0.3879) H25C(0.386) H47A(0.0388) H47B(0.0525) H44A(0.1788) H44B(0.1538)
 H46A(-0.0597) H46B(-0.0468) H45A(0.0234) H45B(0.038) H50A(0.8646) H50B(0.9342)
 H50C(0.8484) H48A(0.7801) H48B(0.8004) H48C(0.8853) H49(0.7436) H7A(0.2742)
 H7B(0.3799) H7C(0.3102) H8A(0.4258) H8B(0.4951) H8C(0.4693) H9A(0.2253)
 H9B(0.2635) H9C(0.3028) H7AA(0.3663) H7AB(0.4668) H7AC(0.3972) H8AA(0.3383)
 H8AB(0.3851) H8AC(0.4464) H9AA(0.2287) H9AB(0.233) H9AC(0.2186)
;
_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
Pt1 Pt 0.47959(2) 0.33584(2) 0.49991(2) 0.04983(14) Uani 1 1 d . . . . .
S1 S 0.31074(19) 0.46377(5) 0.15749(14) 0.0730(5) Uani 1 1 d . . . . .
N1 N 0.4260(4) 0.27261(14) 0.4587(3) 0.0502(10) Uani 1 1 d . . . . .
C19 C 0.6226(5) 0.36339(17) 0.2953(4) 0.0455(11) Uani 1 1 d . . . . .
H19 H 0.6609 0.3875 0.2806 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6688(5) 0.44058(17) 0.4409(4) 0.0473(11) Uani 1 1 d . . . . .
H22 H 0.7000 0.4446 0.3939 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3325(7) 0.38842(19) 0.8820(4) 0.0615(15) Uani 1 1 d . . . . .
H34 H 0.3322 0.4157 0.9114 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5433(5) 0.28819(17) 0.2650(4) 0.0478(11) Uani 1 1 d . . . . .
H13 H 0.5277 0.2620 0.2293 0.057 Uiso 1 1 calc R U . . .
O1 O 0.2182(6) 0.28447(15) 1.0197(4) 0.0786(14) Uani 1 1 d . . . . .
C26 C 0.8977(7) 0.4941(3) 0.5665(10) 0.107(3) Uani 1 1 d . . . . .
H26A H 0.9090 0.4838 0.6295 0.160 Uiso 1 1 calc R U . . .
H26B H 0.9545 0.5172 0.5709 0.160 Uiso 1 1 calc R U . . .
H26C H 0.9089 0.4697 0.5297 0.160 Uiso 1 1 calc R U . . .
C31 C 0.3380(7) 0.3092(2) 0.7956(5) 0.0652(16) Uani 1 1 d . . . . .
H31 H 0.3413 0.2819 0.7675 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3642(6) 0.38720(19) 0.8034(4) 0.0606(15) Uani 1 1 d . . . . .
H35 H 0.3835 0.4136 0.7802 0.073 Uiso 1 1 calc R U . . .
O3 O 0.2509(8) 0.4989(2) 0.1849(8) 0.119(3) Uani 1 1 d . . . . .
C38 C 0.1488(6) 0.2735(2) 1.1826(5) 0.0644(16) Uani 1 1 d . . . . .
H38 H 0.1485 0.2562 1.1315 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3034(7) 0.3100(2) 0.8729(5) 0.0649(16) Uani 1 1 d . . . . .
H32 H 0.2817 0.2837 0.8948 0.078 Uiso 1 1 calc R U . . .
O4 O 0.2470(7) 0.4462(2) 0.0637(6) 0.124(2) Uani 1 1 d . . . . .
C1 C 0.4272(6) 0.34159(19) 0.6073(6) 0.0580(16) Uani 1 1 d . . . . .
C11 C 0.4515(5) 0.25833(17) 0.3817(4) 0.0484(12) Uani 1 1 d . . . . .
C3 C 0.3776(7) 0.2446(2) 0.4997(4) 0.0645(16) Uani 1 1 d . . . . .
H3 H 0.3611 0.2542 0.5519 0.077 Uiso 1 1 calc R U . . .
N3 N 0.5563(4) 0.39622(14) 0.5073(3) 0.0453(9) Uani 1 1 d . . . . .
C23 C 0.6882(5) 0.47325(17) 0.5117(4) 0.0482(12) Uani 1 1 d . . . . .
O2 O 0.3568(9) 0.4299(3) 0.2244(7) 0.149(3) Uani 1 1 d . . . . .
C33 C 0.3013(5) 0.35045(19) 0.9177(4) 0.0491(12) Uani 1 1 d . . . . .
N5 N 0.2354(6) 0.33843(15) 1.1303(4) 0.0586(13) Uani 1 1 d . . . . .
H5 H 0.2627 0.3650 1.1462 0.070 Uiso 1 1 calc R U . . .
C2 C 0.3991(6) 0.3446(2) 0.6762(4) 0.0559(14) Uani 1 1 d . . . . .
C18 C 0.7847(6) 0.3185(2) 0.2070(5) 0.0664(15) Uani 1 1 d . . . . .
H18A H 0.8171 0.3167 0.1582 0.100 Uiso 1 1 calc R U . . .
H18B H 0.8077 0.2925 0.2470 0.100 Uiso 1 1 calc R U . . .
H18C H 0.8146 0.3448 0.2449 0.100 Uiso 1 1 calc R U . . .
C17 C 0.6114(7) 0.3631(3) 0.0977(5) 0.0710(17) Uani 1 1 d . . . . .
H17A H 0.6540 0.3885 0.1333 0.106 Uiso 1 1 calc R U . . .
H17B H 0.5272 0.3679 0.0789 0.106 Uiso 1 1 calc R U . . .
H17C H 0.6300 0.3593 0.0419 0.106 Uiso 1 1 calc R U . . .
C14 C 0.6014(5) 0.32388(19) 0.2409(4) 0.0448(11) Uani 1 1 d . . . . .
C12 C 0.5095(5) 0.29218(17) 0.3420(4) 0.0448(11) Uani 1 1 d . . . . .
N2 N 0.5307(4) 0.33020(14) 0.3928(4) 0.0430(10) Uani 1 1 d . . . . .
C29 C 0.5729(5) 0.42782(19) 0.5748(4) 0.0522(13) Uani 1 1 d . . . . .
H29 H 0.5407 0.4235 0.6210 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6484(5) 0.3209(2) 0.1605(4) 0.0529(13) Uani 1 1 d . . . . .
C30 C 0.3676(6) 0.3471(2) 0.7589(4) 0.0516(13) Uani 1 1 d . . . . .
C28 C 0.6358(6) 0.46612(18) 0.5769(4) 0.0549(13) Uani 1 1 d . . . . .
H28 H 0.6432 0.4877 0.6231 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5991(8) 0.2802(3) 0.0965(5) 0.081(2) Uani 1 1 d . . . . .
H16A H 0.6210 0.2819 0.0419 0.122 Uiso 1 1 calc R U . . .
H16B H 0.5138 0.2797 0.0757 0.122 Uiso 1 1 calc R U . . .
H16C H 0.6316 0.2535 0.1318 0.122 Uiso 1 1 calc R U . . .
N4 N 0.2734(5) 0.35505(16) 0.9994(3) 0.0558(12) Uani 1 1 d . . . . .
H4 H 0.2784 0.3817 1.0218 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3501(7) 0.2011(2) 0.4674(5) 0.0729(19) Uani 1 1 d . . . . .
H4A H 0.3146 0.1823 0.4979 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6041(5) 0.40260(16) 0.4400(3) 0.0434(11) Uani 1 1 d . . . . .
C39 C 0.1057(7) 0.2563(2) 1.2485(5) 0.0720(18) Uani 1 1 d . . . . .
H39 H 0.0748 0.2275 1.2400 0.086 Uiso 1 1 calc R U . . .
C37 C 0.1924(5) 0.31705(18) 1.1937(4) 0.0503(12) Uani 1 1 d . . . . .
C24 C 0.7725(6) 0.5124(2) 0.5184(5) 0.0606(15) Uani 1 1 d . . . . .
C10 C 0.4259(6) 0.21515(18) 0.3490(4) 0.0547(13) Uani 1 1 d . . . . .
H10 H 0.4436 0.2057 0.2973 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5853(5) 0.36567(16) 0.3713(4) 0.0432(11) Uani 1 1 d . . . . .
C41 C 0.1523(8) 0.3227(3) 1.3368(5) 0.077(2) Uani 1 1 d . . . . .
H41 H 0.1533 0.3394 1.3889 0.093 Uiso 1 1 calc R U . . .
C42 C 0.1958(8) 0.3407(2) 1.2723(5) 0.0654(18) Uani 1 1 d . . . . .
H42 H 0.2278 0.3693 1.2823 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1075(7) 0.2800(3) 1.3240(5) 0.0768(19) Uani 1 1 d . . . . .
H40 H 0.0786 0.2677 1.3674 0.092 Uiso 1 1 calc R U . . .
C27 C 0.7559(9) 0.5501(2) 0.5802(7) 0.091(2) Uani 1 1 d . . . . .
H27A H 0.7837 0.5405 0.6455 0.137 Uiso 1 1 calc R U . . .
H27B H 0.6729 0.5578 0.5587 0.137 Uiso 1 1 calc R U . . .
H27C H 0.8007 0.5758 0.5751 0.137 Uiso 1 1 calc R U . . .
C5 C 0.3738(6) 0.18553(19) 0.3924(4) 0.0587(14) Uani 1 1 d . . . . .
C36 C 0.2394(5) 0.3228(2) 1.0479(4) 0.0530(13) Uani 1 1 d . . . . .
C25 C 0.7534(12) 0.5315(3) 0.4216(6) 0.106(3) Uani 1 1 d . . . . .
H25A H 0.7984 0.5586 0.4292 0.159 Uiso 1 1 calc R U . . .
H25B H 0.6702 0.5377 0.3879 0.159 Uiso 1 1 calc R U . . .
H25C H 0.7794 0.5103 0.3860 0.159 Uiso 1 1 calc R U . . .
F2 F 0.4093(9) 0.5230(3) 0.0879(7) 0.163(3) Uani 1 1 d . . . . .
C43 C 0.4343(10) 0.4904(4) 0.1445(12) 0.115(4) Uani 1 1 d . . . . .
F3 F 0.5028(11) 0.5074(4) 0.2286(12) 0.249(8) Uani 1 1 d . . . . .
F1 F 0.4999(10) 0.4623(4) 0.1226(15) 0.269(9) Uani 1 1 d . . . . .
O6 O 0.4666(6) 0.1829(2) 0.1440(4) 0.0904(15) Uiso 1 1 d . . . . .
C47 C 0.3712(10) 0.1854(4) 0.0540(8) 0.109(3) Uiso 1 1 d . . . . .
H47A H 0.3436 0.2159 0.0388 0.130 Uiso 1 1 calc R U . . .
H47B H 0.3050 0.1668 0.0525 0.130 Uiso 1 1 calc R U . . .
C44 C 0.5379(14) 0.1475(5) 0.1362(10) 0.134(4) Uiso 1 1 d . . . . .
H44A H 0.6200 0.1523 0.1788 0.161 Uiso 1 1 calc R U . . .
H44B H 0.5106 0.1197 0.1538 0.161 Uiso 1 1 calc R U . . .
C46 C 0.4255(17) 0.1683(5) -0.0132(12) 0.144(5) Uiso 1 1 d . . . . .
H46A H 0.3708 0.1483 -0.0597 0.173 Uiso 1 1 calc R U . . .
H46B H 0.4445 0.1929 -0.0468 0.173 Uiso 1 1 calc R U . . .
C45 C 0.5301(18) 0.1454(7) 0.0438(15) 0.168(5) Uiso 1 1 d . . . . .
H45A H 0.5263 0.1145 0.0234 0.202 Uiso 1 1 calc R U . . .
H45B H 0.5994 0.1593 0.0380 0.202 Uiso 1 1 calc R U . . .
N6 N 1.1038(7) 0.5355(3) 0.8131(6) 0.097(2) Uiso 1 1 d . . . . .
C50 C 1.041(3) 0.5289(10) 0.869(2) 0.243(11) Uiso 1 1 d . . . . .
H50A H 0.9908 0.5543 0.8646 0.364 Uiso 1 1 calc R U . . .
H50B H 1.0953 0.5252 0.9342 0.364 Uiso 1 1 calc R U . . .
H50C H 0.9929 0.5026 0.8484 0.364 Uiso 1 1 calc R U . . .
C48 C 1.181(3) 0.4975(7) 0.820(2) 0.220(11) Uiso 1 1 d . . . . .
H48A H 1.2253 0.5022 0.7801 0.330 Uiso 1 1 calc R U . . .
H48B H 1.1340 0.4709 0.8004 0.330 Uiso 1 1 calc R U . . .
H48C H 1.2359 0.4941 0.8853 0.330 Uiso 1 1 calc R U . . .
O5 O 1.1714(7) 0.5636(2) 0.7079(5) 0.114(2) Uiso 1 1 d . . . . .
C49 C 1.1018(15) 0.5645(5) 0.7545(10) 0.144(4) Uiso 1 1 d . . . . .
H49 H 1.0480 0.5880 0.7436 0.173 Uiso 1 1 calc R U . . .
C6 C 0.3471(7) 0.1366(2) 0.3582(5) 0.0741(19) Uani 1 1 d D . . . .
C7 C 0.2150(16) 0.1275(12) 0.328(3) 0.119(13) Uani 0.30(2) 1 d D U P A 1
H7A H 0.1714 0.1460 0.2742 0.178 Uiso 0.30(2) 1 calc R U P A 1
H7B H 0.1906 0.1340 0.3799 0.178 Uiso 0.30(2) 1 calc R U P A 1
H7C H 0.1993 0.0967 0.3102 0.178 Uiso 0.30(2) 1 calc R U P A 1
C8 C 0.412(3) 0.1052(8) 0.4456(16) 0.116(15) Uani 0.30(2) 1 d D U P A 1
H8A H 0.3962 0.0746 0.4258 0.174 Uiso 0.30(2) 1 calc R U P A 1
H8B H 0.3823 0.1111 0.4951 0.174 Uiso 0.30(2) 1 calc R U P A 1
H8C H 0.4960 0.1106 0.4693 0.174 Uiso 0.30(2) 1 calc R U P A 1
C9 C 0.390(4) 0.1234(9) 0.280(2) 0.125(14) Uani 0.30(2) 1 d D U P A 1
H9A H 0.3523 0.1419 0.2253 0.187 Uiso 0.30(2) 1 calc R U P A 1
H9B H 0.3705 0.0927 0.2635 0.187 Uiso 0.30(2) 1 calc R U P A 1
H9C H 0.4750 0.1273 0.3028 0.187 Uiso 0.30(2) 1 calc R U P A 1
C7A C 0.2658(18) 0.1142(5) 0.4011(14) 0.126(7) Uani 0.70(2) 1 d D U P A 2
H7AA H 0.1849 0.1233 0.3663 0.190 Uiso 0.70(2) 1 calc R U P A 2
H7AB H 0.2895 0.1229 0.4668 0.190 Uiso 0.70(2) 1 calc R U P A 2
H7AC H 0.2719 0.0824 0.3972 0.190 Uiso 0.70(2) 1 calc R U P A 2
C8A C 0.4620(10) 0.1137(4) 0.3843(14) 0.118(7) Uani 0.70(2) 1 d D U P A 2
H8AA H 0.4965 0.1207 0.3383 0.176 Uiso 0.70(2) 1 calc R U P A 2
H8AB H 0.4501 0.0821 0.3851 0.176 Uiso 0.70(2) 1 calc R U P A 2
H8AC H 0.5147 0.1234 0.4464 0.176 Uiso 0.70(2) 1 calc R U P A 2
C9A C 0.2790(14) 0.1372(4) 0.2494(7) 0.103(5) Uani 0.70(2) 1 d D U P A 2
H9AA H 0.2558 0.1673 0.2287 0.155 Uiso 0.70(2) 1 calc R U P A 2
H9AB H 0.2091 0.1189 0.2330 0.155 Uiso 0.70(2) 1 calc R U P A 2
H9AC H 0.3294 0.1259 0.2186 0.155 Uiso 0.70(2) 1 calc R U 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 N1 2.022(4) . ?
Pt1 C1 1.963(8) . ?
Pt1 N3 2.016(4) . ?
Pt1 N2 1.948(5) . ?
S1 O3 1.426(6) . ?
S1 O4 1.434(7) . ?
S1 O2 1.392(8) . ?
S1 C43 1.772(11) . ?
N1 C11 1.381(7) . ?
N1 C3 1.306(8) . ?
C19 H19 0.9300 . ?
C19 C14 1.408(8) . ?
C19 C20 1.388(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(8) . ?
C22 C21 1.378(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(9) . ?
C34 C33 1.371(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.401(8) . ?
C13 C12 1.378(8) . ?
O1 C36 1.217(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C24 1.515(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(9) . ?
C31 C30 1.370(9) . ?
C35 H35 0.9300 . ?
C35 C30 1.384(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(10) . ?
C38 C37 1.392(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(9) . ?
C1 C2 1.216(10) . ?
C11 C12 1.484(7) . ?
C11 C10 1.377(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(10) . ?
N3 C29 1.350(7) . ?
N3 C21 1.362(7) . ?
C23 C28 1.377(9) . ?
C23 C24 1.532(9) . ?
C33 N4 1.406(7) . ?
N5 H5 0.8600 . ?
N5 C37 1.407(8) . ?
N5 C36 1.350(8) . ?
C2 C30 1.441(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C15 1.532(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C15 1.541(10) . ?
C14 C15 1.529(8) . ?
C12 N2 1.343(7) . ?
N2 C20 1.354(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.371(8) . ?
C15 C16 1.530(9) . ?
C28 H28 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N4 H4 0.8600 . ?
N4 C36 1.367(8) . ?
C4 H4A 0.9300 . ?
C4 C5 1.355(10) . ?
C21 C20 1.474(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.337(11) . ?
C37 C42 1.370(9) . ?
C24 C27 1.526(10) . ?
C24 C25 1.506(11) . ?
C10 H10 0.9300 . ?
C10 C5 1.389(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(10) . ?
C41 C40 1.372(12) . ?
C42 H42 0.9300 . ?
C40 H40 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C5 C6 1.547(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
F2 C43 1.258(16) . ?
C43 F3 1.33(2) . ?
C43 F1 1.282(15) . ?
O6 C47 1.414(12) . ?
O6 C44 1.399(16) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.49(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.37(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.41(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
N6 C50 1.35(3) . ?
N6 C48 1.45(2) . ?
N6 C49 1.234(16) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O5 C49 1.288(17) . ?
C49 H49 0.9300 . ?
C6 C7 1.513(16) . ?
C6 C8 1.569(16) . ?
C6 C9 1.510(16) . ?
C6 C7A 1.524(11) . ?
C6 C8A 1.465(12) . ?
C6 C9A 1.537(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N1 99.8(2) . . ?
C1 Pt1 N3 99.3(2) . . ?
N3 Pt1 N1 160.73(18) . . ?
N2 Pt1 N1 80.11(17) . . ?
N2 Pt1 C1 179.7(2) . . ?
N2 Pt1 N3 80.73(17) . . ?
O3 S1 O4 114.6(6) . . ?
O3 S1 C43 104.2(5) . . ?
O4 S1 C43 102.5(6) . . ?
O2 S1 O3 115.8(6) . . ?
O2 S1 O4 111.7(5) . . ?
O2 S1 C43 106.6(6) . . ?
C11 N1 Pt1 113.7(3) . . ?
C3 N1 Pt1 127.1(4) . . ?
C3 N1 C11 119.1(5) . . ?
C14 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C14 118.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(5) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.7(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(5) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.5(5) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C30 120.8(5) . . ?
C30 C35 H35 119.6 . . ?
C39 C38 H38 120.4 . . ?
C39 C38 C37 119.2(6) . . ?
C37 C38 H38 120.4 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(6) . . ?
C33 C32 H32 120.2 . . ?
C2 C1 Pt1 177.4(7) . . ?
N1 C11 C12 114.9(4) . . ?
C10 C11 N1 120.1(5) . . ?
C10 C11 C12 124.9(5) . . ?
N1 C3 H3 119.1 . . ?
N1 C3 C4 121.8(6) . . ?
C4 C3 H3 119.1 . . ?
C29 N3 Pt1 127.1(4) . . ?
C29 N3 C21 118.9(4) . . ?
C21 N3 Pt1 113.7(3) . . ?
C22 C23 C24 119.9(5) . . ?
C28 C23 C22 116.7(5) . . ?
C28 C23 C24 123.2(5) . . ?
C34 C33 C32 118.0(5) . . ?
C34 C33 N4 117.3(5) . . ?
C32 C33 N4 124.6(5) . . ?
C37 N5 H5 115.7 . . ?
C36 N5 H5 115.7 . . ?
C36 N5 C37 128.6(5) . . ?
C1 C2 C30 178.5(7) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C19 C14 C15 118.2(5) . . ?
C13 C14 C19 119.2(5) . . ?
C13 C14 C15 122.5(5) . . ?
C13 C12 C11 128.4(4) . . ?
N2 C12 C13 120.3(5) . . ?
N2 C12 C11 111.3(4) . . ?
C12 N2 Pt1 119.9(4) . . ?
C12 N2 C20 122.1(5) . . ?
C20 N2 Pt1 118.0(3) . . ?
N3 C29 H29 119.1 . . ?
N3 C29 C28 121.7(5) . . ?
C28 C29 H29 119.1 . . ?
C18 C15 C17 109.5(6) . . ?
C18 C15 C16 110.3(6) . . ?
C14 C15 C18 107.4(5) . . ?
C14 C15 C17 109.5(5) . . ?
C14 C15 C16 112.0(5) . . ?
C16 C15 C17 108.1(5) . . ?
C31 C30 C35 117.4(5) . . ?
C31 C30 C2 120.3(6) . . ?
C35 C30 C2 122.3(5) . . ?
C23 C28 H28 119.5 . . ?
C29 C28 C23 121.1(5) . . ?
C29 C28 H28 119.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C33 N4 H4 115.7 . . ?
C36 N4 C33 128.6(5) . . ?
C36 N4 H4 115.7 . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4A 119.4 . . ?
C22 C21 C20 124.1(5) . . ?
N3 C21 C22 120.6(4) . . ?
N3 C21 C20 115.2(4) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 121.9(6) . . ?
C40 C39 H39 119.0 . . ?
C38 C37 N5 124.3(5) . . ?
C42 C37 C38 118.3(5) . . ?
C42 C37 N5 117.3(5) . . ?
C26 C24 C23 106.0(6) . . ?
C26 C24 C27 108.3(7) . . ?
C27 C24 C23 111.6(6) . . ?
C25 C24 C26 111.2(9) . . ?
C25 C24 C23 111.9(5) . . ?
C25 C24 C27 107.9(7) . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C5 120.7(6) . . ?
C5 C10 H10 119.7 . . ?
C19 C20 C21 127.5(5) . . ?
N2 C20 C19 120.2(5) . . ?
N2 C20 C21 112.2(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(7) . . ?
C37 C42 C41 121.1(6) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C39 C40 C41 119.5(6) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C5 C10 117.0(5) . . ?
C4 C5 C6 121.5(6) . . ?
C10 C5 C6 121.4(5) . . ?
O1 C36 N5 125.0(6) . . ?
O1 C36 N4 123.0(5) . . ?
N5 C36 N4 112.0(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F2 C43 S1 115.3(9) . . ?
F2 C43 F3 104.8(10) . . ?
F2 C43 F1 110.3(15) . . ?
F3 C43 S1 108.3(12) . . ?
F1 C43 S1 111.5(8) . . ?
F1 C43 F3 106.0(13) . . ?
C44 O6 C47 105.3(8) . . ?
O6 C47 H47A 111.1 . . ?
O6 C47 H47B 111.1 . . ?
O6 C47 C46 103.1(10) . . ?
H47A C47 H47B 109.1 . . ?
C46 C47 H47A 111.1 . . ?
C46 C47 H47B 111.1 . . ?
O6 C44 H44A 110.0 . . ?
O6 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 O6 108.3(13) . . ?
C45 C44 H44A 110.0 . . ?
C45 C44 H44B 110.0 . . ?
C47 C46 H46A 110.5 . . ?
C47 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C45 C46 C47 106.0(15) . . ?
C45 C46 H46A 110.5 . . ?
C45 C46 H46B 110.5 . . ?
C44 C45 C46 107.5(18) . . ?
C44 C45 H45A 110.2 . . ?
C44 C45 H45B 110.2 . . ?
C46 C45 H45A 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C50 N6 C48 109.8(18) . . ?
C49 N6 C50 133.7(17) . . ?
C49 N6 C48 116.3(17) . . ?
N6 C50 H50A 109.5 . . ?
N6 C50 H50B 109.5 . . ?
N6 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 O5 122.6(14) . . ?
N6 C49 H49 118.7 . . ?
O5 C49 H49 118.7 . . ?
C5 C6 C8 108.2(10) . . ?
C7 C6 C5 109.6(14) . . ?
C7 C6 C8 106.3(13) . . ?
C9 C6 C5 114.7(12) . . ?
C9 C6 C7 110.7(14) . . ?
C9 C6 C8 106.9(13) . . ?
C7A C6 C5 111.2(7) . . ?
C7A C6 C9A 106.8(9) . . ?
C8A C6 C5 107.2(7) . . ?
C8A C6 C7A 112.4(9) . . ?
C8A C6 C9A 111.3(9) . . ?
C9A C6 C5 107.8(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C8A H8AA 109.5 . . ?
C6 C8A H8AB 109.5 . . ?
C6 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C9A H9AA 109.5 . . ?
C6 C9A H9AB 109.5 . . ?
C6 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C11 C12 -1.8(6) . . . . ?
Pt1 N1 C11 C10 176.6(4) . . . . ?
Pt1 N1 C3 C4 -176.6(6) . . . . ?
Pt1 N3 C29 C28 174.1(4) . . . . ?
Pt1 N3 C21 C22 -174.3(4) . . . . ?
Pt1 N3 C21 C20 3.3(6) . . . . ?
Pt1 N2 C20 C19 -179.6(4) . . . . ?
Pt1 N2 C20 C21 4.0(6) . . . . ?
N1 C11 C12 C13 -178.6(5) . . . . ?
N1 C11 C12 N2 2.7(7) . . . . ?
N1 C11 C10 C5 0.2(9) . . . . ?
N1 C3 C4 C5 0.9(12) . . . . ?
C19 C14 C15 C18 69.3(7) . . . . ?
C19 C14 C15 C17 -49.4(7) . . . . ?
C19 C14 C15 C16 -169.3(6) . . . . ?
C22 C23 C28 C29 3.1(9) . . . . ?
C22 C23 C24 C26 -77.9(8) . . . . ?
C22 C23 C24 C27 164.5(6) . . . . ?
C22 C23 C24 C25 43.4(9) . . . . ?
C22 C21 C20 C19 -3.3(9) . . . . ?
C22 C21 C20 N2 172.8(5) . . . . ?
C34 C35 C30 C31 0.3(10) . . . . ?
C34 C35 C30 C2 179.4(7) . . . . ?
C34 C33 N4 C36 179.6(6) . . . . ?
C13 C14 C15 C18 -107.6(6) . . . . ?
C13 C14 C15 C17 133.6(6) . . . . ?
C13 C14 C15 C16 13.7(8) . . . . ?
C13 C12 N2 Pt1 178.8(4) . . . . ?
C13 C12 N2 C20 -0.1(8) . . . . ?
C31 C32 C33 C34 0.9(10) . . . . ?
C31 C32 C33 N4 -176.7(7) . . . . ?
C35 C34 C33 C32 0.6(10) . . . . ?
C35 C34 C33 N4 178.4(6) . . . . ?
O3 S1 C43 F2 -55.3(13) . . . . ?
O3 S1 C43 F3 61.7(11) . . . . ?
O3 S1 C43 F1 177.9(14) . . . . ?
C38 C39 C40 C41 0.4(13) . . . . ?
C38 C37 C42 C41 -2.8(11) . . . . ?
C32 C31 C30 C35 1.3(11) . . . . ?
C32 C31 C30 C2 -177.9(7) . . . . ?
C32 C33 N4 C36 -2.8(10) . . . . ?
O4 S1 C43 F2 64.4(11) . . . . ?
O4 S1 C43 F3 -178.6(10) . . . . ?
O4 S1 C43 F1 -62.4(14) . . . . ?
C11 N1 C3 C4 -0.6(10) . . . . ?
C11 C12 N2 Pt1 -2.5(6) . . . . ?
C11 C12 N2 C20 178.6(5) . . . . ?
C11 C10 C5 C4 0.0(10) . . . . ?
C11 C10 C5 C6 -178.5(6) . . . . ?
C3 N1 C11 C12 -178.3(5) . . . . ?
C3 N1 C11 C10 0.1(9) . . . . ?
C3 C4 C5 C10 -0.6(11) . . . . ?
C3 C4 C5 C6 178.0(7) . . . . ?
N3 C29 C28 C23 -2.1(9) . . . . ?
N3 C21 C20 C19 179.2(5) . . . . ?
N3 C21 C20 N2 -4.7(7) . . . . ?
C23 C22 C21 N3 0.8(8) . . . . ?
C23 C22 C21 C20 -176.6(5) . . . . ?
O2 S1 C43 F2 -178.2(11) . . . . ?
O2 S1 C43 F3 -61.1(11) . . . . ?
O2 S1 C43 F1 55.0(15) . . . . ?
C33 C34 C35 C30 -1.2(11) . . . . ?
C33 N4 C36 O1 -6.8(10) . . . . ?
C33 N4 C36 N5 171.8(6) . . . . ?
N5 C37 C42 C41 178.2(7) . . . . ?
C14 C19 C20 N2 0.7(8) . . . . ?
C14 C19 C20 C21 176.5(5) . . . . ?
C14 C13 C12 C11 -177.6(5) . . . . ?
C14 C13 C12 N2 0.9(8) . . . . ?
C12 C13 C14 C19 -0.9(8) . . . . ?
C12 C13 C14 C15 176.1(5) . . . . ?
C12 C11 C10 C5 178.5(5) . . . . ?
C12 N2 C20 C19 -0.7(8) . . . . ?
C12 N2 C20 C21 -177.0(5) . . . . ?
C29 N3 C21 C22 0.3(8) . . . . ?
C29 N3 C21 C20 177.9(5) . . . . ?
C30 C31 C32 C33 -1.8(12) . . . . ?
C28 C23 C24 C26 97.1(8) . . . . ?
C28 C23 C24 C27 -20.6(9) . . . . ?
C28 C23 C24 C25 -141.6(8) . . . . ?
C4 C5 C6 C7 61(2) . . . . ?
C4 C5 C6 C8 -54.9(19) . . . . ?
C4 C5 C6 C9 -174.2(19) . . . . ?
C4 C5 C6 C7A 14.4(13) . . . . ?
C4 C5 C6 C8A -108.9(11) . . . . ?
C4 C5 C6 C9A 131.1(10) . . . . ?
C21 C22 C23 C28 -2.5(8) . . . . ?
C21 C22 C23 C24 172.8(5) . . . . ?
C21 N3 C29 C28 0.3(8) . . . . ?
C39 C38 C37 N5 -178.3(7) . . . . ?
C39 C38 C37 C42 2.8(10) . . . . ?
C37 C38 C39 C40 -1.7(11) . . . . ?
C37 N5 C36 O1 -9.1(12) . . . . ?
C37 N5 C36 N4 172.3(6) . . . . ?
C24 C23 C28 C29 -172.0(6) . . . . ?
C10 C11 C12 C13 3.1(9) . . . . ?
C10 C11 C12 N2 -175.6(5) . . . . ?
C10 C5 C6 C7 -121.0(19) . . . . ?
C10 C5 C6 C8 123.6(18) . . . . ?
C10 C5 C6 C9 4(2) . . . . ?
C10 C5 C6 C7A -167.1(11) . . . . ?
C10 C5 C6 C8A 69.6(12) . . . . ?
C10 C5 C6 C9A -50.4(10) . . . . ?
C20 C19 C14 C13 0.1(8) . . . . ?
C20 C19 C14 C15 -177.0(5) . . . . ?
C42 C41 C40 C39 -0.4(13) . . . . ?
C40 C41 C42 C37 1.6(13) . . . . ?
C36 N5 C37 C38 2.5(11) . . . . ?
C36 N5 C37 C42 -178.6(7) . . . . ?
O6 C47 C46 C45 17.5(16) . . . . ?
O6 C44 C45 C46 -20(2) . . . . ?
C47 O6 C44 C45 31.6(16) . . . . ?
C47 C46 C45 C44 1(2) . . . . ?
C44 O6 C47 C46 -29.2(12) . . . . ?
C50 N6 C49 O5 -179.4(19) . . . . ?
C48 N6 C49 O5 -6(2) . . . . ?

_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_a
_database_code_depnum_ccdc_archive 'CCDC 1028516'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_audit_creation_date             2015-03-13
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        3cMeCN
_chemical_formula_moiety         'C43 H45 F3 N5 O Pt, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C46 H48 F6 N6 O4 Pt S'
_chemical_formula_weight         1090.05
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.39499(12)
_cell_length_b                   14.86572(15)
_cell_length_c                   21.4413(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4312(8)
_cell_angle_gamma                90.00
_cell_volume                     4567.67(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7249
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.55
_cell_measurement_theta_min      3.55
_exptl_absorpt_coefficient_mu    6.811
_exptl_absorpt_correction_T_max  0.5491
_exptl_absorpt_correction_T_min  0.3736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PROCESS-AUTO (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23172
_diffrn_reflns_theta_full        61.50
_diffrn_reflns_theta_max         61.50
_diffrn_reflns_theta_min         3.55
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6216
_reflns_number_total             7071
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.539
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7071
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0513P)²+10.7138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.063) H5(0.061) H31(0.064) H32(0.06) H34(0.065) H35(0.069)
 H42(0.064) H41(0.073) H39(0.076) H38(0.068) H3(0.064) H4A(0.066) H10(0.057)
 H8A(0.164) H8B(0.164) H8C(0.164) H7A(0.164) H7B(0.164) H7C(0.164) H9A(0.164)
 H9B(0.164) H9C(0.164) H13(0.051) H19(0.051) H16A(0.087) H16B(0.087)
 H16C(0.087) H18A(0.103) H18B(0.103) H18C(0.103) H17A(0.099) H17B(0.099)
 H17C(0.099) H22(0.057) H28(0.063) H29(0.058) H25A(0.118) H25B(0.118)
 H25C(0.118) H26A(0.109) H26B(0.109) H26C(0.109) H27A(0.106) H27B(0.106)
 H27C(0.106) H46A(0.272) H46B(0.272) H46C(0.272)
 Fixed X: H4(1.0962) H5(1.237) H31(0.8157) H32(0.9741) H34(0.9558) H35(0.7983)
 H42(1.3982) H41(1.5395) H39(1.4009) H38(1.2585) H3(0.5982) H4A(0.5787)
 H10(0.3065) H8A(0.4015) H8B(0.4455) H8C(0.5104) H7A(0.5) H7B(0.5014)
 H7C(0.568) H9A(0.2879) H9B(0.332) H9C(0.337) H13(0.1906) H19(0.1529) H16A(-
 0.0062) H16B(0.0222) H16C(-0.0692) H18A(0.0106) H18B(-0.0545) H18C(0.0463)
 H17A(0.0908) H17B(-0.0106) H17C(0.0807) H22(0.2351) H28(0.4897) H29(0.5522)
 H25A(0.427) H25B(0.352) H25C(0.4167) H26A(0.193) H26B(0.2736) H26C(0.2095)
 H27A(0.2106) H27B(0.2273) H27C(0.3022) H46A(0.365) H46B(0.2567) H46C(0.3342)
 Fixed Y: H4(0.2769) H5(0.2563) H31(0.0569) H32(0.076) H34(0.3305) H35(0.3121)
 H42(0.2532) H41(0.2002) H39(0.0307) H38(0.0797) H3(0.328) H4A(0.4485)
 H10(0.3831) H8A(0.6035) H8B(0.6424) H8C(0.5906) H7A(0.5491) H7B(0.4421)
 H7C(0.5035) H9A(0.5123) H9B(0.4501) H9C(0.5573) H13(0.2856) H19(0.0552)
 H16A(0.1125) H16B(0.04) H16C(0.1005) H18A(0.2745) H18B(0.2634) H18C(0.309)
 H17A(0.1956) H17B(0.1513) H17C(0.0906) H22(-0.0425) H28(-0.1133) H29(0.0069)
 H25A(-0.2518) H25B(-0.2758) H25C(-0.1888) H26A(-0.0951) H26B(-0.0927) H26C(-
 0.1802) H27A(-0.1947) H27B(-0.2795) H27C(-0.2552) H46A(0.2708) H46B(0.2511)
 H46C(0.188)
 Fixed Z: H4(0.1222) H5(0.1405) H31(0.1204) H32(0.1492) H34(0.0829)
 H35(0.0556) H42(0.1457) H41(0.1947) H39(0.2984) H38(0.2491) H3(-0.017) H4A(-
 0.0833) H10(-0.1171) H8A(-0.0929) H8B(-0.1531) H8C(-0.1) H7A(-0.2321) H7B(-
 0.2242) H7C(-0.1778) H9A(-0.1675) H9B(-0.218) H9C(-0.2237) H13(-0.0913)
 H19(0.0043) H16A(-0.0026) H16B(-0.0527) H16C(-0.0677) H18A(-0.0224) H18B(-
 0.0867) H18C(-0.0867) H17A(-0.1665) H17B(-0.167) H17C(-0.1523) H22(0.0774)
 H28(0.1549) H29(0.1054) H25A(0.1669) H25B(0.2149) H25C(0.2264) H26A(0.1741)
 H26B(0.2308) H26C(0.2195) H27A(0.0811) H27B(0.1267) H27C(0.0787) H46A(-0.2507)
 H46B(-0.2694) H46C(-0.2957)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.474013(14) 0.167464(16) 0.022433(10) 0.04073(11) Uani 1 1 d . . .
F5 F 1.5686(6) 0.0303(9) 0.3292(5) 0.211(4) Uani 1 1 d U . .
F4 F 1.6121(6) 0.0226(7) 0.2468(4) 0.222(4) Uani 1 1 d U . .
F6 F 1.6310(4) 0.1321(5) 0.3021(4) 0.154(3) Uani 1 1 d U . .
O1 O 1.1319(3) 0.0874(3) 0.1696(3) 0.0815(17) Uani 1 1 d . . .
N4 N 1.0776(3) 0.2222(3) 0.1306(3) 0.0522(12) Uani 1 1 d . . .
H4 H 1.0962 0.2769 0.1222 0.063 Uiso 1 1 calc R . .
N5 N 1.2324(3) 0.2042(3) 0.1595(3) 0.0505(12) Uani 1 1 d . . .
H5 H 1.2370 0.2563 0.1405 0.061 Uiso 1 1 calc R . .
C1 C 0.6086(4) 0.1674(4) 0.0506(3) 0.0511(15) Uani 1 1 d . . .
C2 C 0.6910(4) 0.1718(4) 0.0669(3) 0.0509(15) Uani 1 1 d . . .
C30 C 0.7890(4) 0.1816(4) 0.0849(3) 0.0496(14) Uani 1 1 d . . .
C31 C 0.8440(4) 0.1131(4) 0.1127(3) 0.0531(15) Uani 1 1 d . . .
H31 H 0.8157 0.0569 0.1204 0.064 Uiso 1 1 calc R . .
C32 C 0.9387(4) 0.1238(4) 0.1295(3) 0.0503(14) Uani 1 1 d . . .
H32 H 0.9741 0.0760 0.1492 0.060 Uiso 1 1 calc R . .
C33 C 0.9818(4) 0.2050(4) 0.1175(3) 0.0460(13) Uani 1 1 d . . .
C34 C 0.9274(4) 0.2744(4) 0.0904(3) 0.0542(15) Uani 1 1 d . . .
H34 H 0.9558 0.3305 0.0829 0.065 Uiso 1 1 calc R . .
C35 C 0.8336(4) 0.2635(5) 0.0743(3) 0.0577(16) Uani 1 1 d . . .
H35 H 0.7983 0.3121 0.0556 0.069 Uiso 1 1 calc R . .
C36 C 1.1453(4) 0.1643(4) 0.1549(3) 0.0491(14) Uani 1 1 d . . .
C37 C 1.3145(4) 0.1696(4) 0.1914(3) 0.0445(13) Uani 1 1 d . . .
C42 C 1.3985(4) 0.2068(5) 0.1761(3) 0.0536(15) Uani 1 1 d . . .
H42 H 1.3982 0.2532 0.1457 0.064 Uiso 1 1 calc R . .
C41 C 1.4822(4) 0.1757(5) 0.2056(4) 0.0608(17) Uani 1 1 d . . .
H41 H 1.5395 0.2002 0.1947 0.073 Uiso 1 1 calc R . .
C40 C 1.4830(4) 0.1104(5) 0.2501(3) 0.0601(17) Uani 1 1 d . . .
C39 C 1.3999(5) 0.0753(5) 0.2666(3) 0.0634(17) Uani 1 1 d . . .
H39 H 1.4009 0.0307 0.2984 0.076 Uiso 1 1 calc R . .
C38 C 1.3154(4) 0.1043(4) 0.2376(3) 0.0564(15) Uani 1 1 d . . .
H38 H 1.2585 0.0797 0.2491 0.068 Uiso 1 1 calc R . .
C43 C 1.5744(6) 0.0750(6) 0.2771(4) 0.081(2) Uani 1 1 d U . .
N3 N 0.4680(3) 0.2830(3) -0.0280(2) 0.0456(11) Uani 1 1 d . . .
N2 N 0.3404(3) 0.1693(3) -0.0055(2) 0.0412(10) Uani 1 1 d . . .
N1 N 0.4341(3) 0.0532(3) 0.0632(2) 0.0429(10) Uani 1 1 d . . .
C3 C 0.5382(4) 0.3389(4) -0.0381(3) 0.0530(15) Uani 1 1 d . . .
H3 H 0.5982 0.3280 -0.0170 0.064 Uiso 1 1 calc R . .
C4 C 0.5268(4) 0.4108(4) -0.0775(3) 0.0546(15) Uani 1 1 d . . .
H4A H 0.5787 0.4485 -0.0833 0.066 Uiso 1 1 calc R . .
C5 C 0.4395(4) 0.4302(4) -0.1098(3) 0.0494(14) Uani 1 1 d . . .
C10 C 0.3674(4) 0.3725(4) -0.0972(3) 0.0471(13) Uani 1 1 d . . .
H10 H 0.3065 0.3831 -0.1171 0.057 Uiso 1 1 calc R . .
C11 C 0.3813(4) 0.3008(4) -0.0570(3) 0.0435(12) Uani 1 1 d . . .
C6 C 0.4278(7) 0.5065(7) -0.1560(5) 0.1093(18) Uani 1 1 d . . .
C8 C 0.4480(7) 0.5931(7) -0.1227(5) 0.1093(18) Uani 1 1 d . . .
H8A H 0.4015 0.6035 -0.0929 0.164 Uiso 1 1 calc R . .
H8B H 0.4455 0.6424 -0.1531 0.164 Uiso 1 1 calc R . .
H8C H 0.5104 0.5906 -0.1000 0.164 Uiso 1 1 calc R . .
C7 C 0.5068(7) 0.4997(7) -0.2018(5) 0.1093(18) Uani 1 1 d . . .
H7A H 0.5000 0.5491 -0.2321 0.164 Uiso 1 1 calc R . .
H7B H 0.5014 0.4421 -0.2242 0.164 Uiso 1 1 calc R . .
H7C H 0.5680 0.5035 -0.1778 0.164 Uiso 1 1 calc R . .
C9 C 0.3389(7) 0.5065(7) -0.1944(5) 0.1093(18) Uani 1 1 d . . .
H9A H 0.2879 0.5123 -0.1675 0.164 Uiso 1 1 calc R . .
H9B H 0.3320 0.4501 -0.2180 0.164 Uiso 1 1 calc R . .
H9C H 0.3370 0.5573 -0.2237 0.164 Uiso 1 1 calc R . .
C12 C 0.3077(4) 0.2369(4) -0.0429(2) 0.0398(12) Uani 1 1 d . . .
C13 C 0.2143(4) 0.2382(4) -0.0648(3) 0.0423(12) Uani 1 1 d . . .
H13 H 0.1906 0.2856 -0.0913 0.051 Uiso 1 1 calc R . .
C14 C 0.1549(4) 0.1703(4) -0.0482(3) 0.0404(12) Uani 1 1 d . . .
C19 C 0.1920(4) 0.1020(4) -0.0082(3) 0.0426(12) Uani 1 1 d . . .
H19 H 0.1529 0.0552 0.0043 0.051 Uiso 1 1 calc R . .
C20 C 0.2862(4) 0.1030(4) 0.0132(2) 0.0400(12) Uani 1 1 d . . .
C15 C 0.0530(4) 0.1707(4) -0.0772(3) 0.0456(13) Uani 1 1 d . . .
C16 C -0.0053(4) 0.0995(4) -0.0474(3) 0.0581(16) Uani 1 1 d . . .
H16A H -0.0062 0.1125 -0.0026 0.087 Uiso 1 1 calc R . .
H16B H 0.0222 0.0400 -0.0527 0.087 Uiso 1 1 calc R . .
H16C H -0.0692 0.1005 -0.0677 0.087 Uiso 1 1 calc R . .
C18 C 0.0100(4) 0.2626(5) -0.0673(4) 0.069(2) Uani 1 1 d . . .
H18A H 0.0106 0.2745 -0.0224 0.103 Uiso 1 1 calc R . .
H18B H -0.0545 0.2634 -0.0867 0.103 Uiso 1 1 calc R . .
H18C H 0.0463 0.3090 -0.0867 0.103 Uiso 1 1 calc R . .
C17 C 0.0535(5) 0.1502(5) -0.1470(3) 0.0663(19) Uani 1 1 d . . .
H17A H 0.0908 0.1956 -0.1665 0.099 Uiso 1 1 calc R . .
H17B H -0.0106 0.1513 -0.1670 0.099 Uiso 1 1 calc R . .
H17C H 0.0807 0.0906 -0.1523 0.099 Uiso 1 1 calc R . .
C21 C 0.3394(4) 0.0380(4) 0.0543(3) 0.0411(12) Uani 1 1 d . . .
C22 C 0.3006(4) -0.0333(4) 0.0837(3) 0.0473(13) Uani 1 1 d U . .
H22 H 0.2351 -0.0425 0.0774 0.057 Uiso 1 1 calc R . .
C23 C 0.3549(4) -0.0924(4) 0.1226(3) 0.0480(13) Uani 1 1 d U . .
C28 C 0.4494(4) -0.0749(4) 0.1293(3) 0.0524(15) Uani 1 1 d . . .
H28 H 0.4897 -0.1133 0.1549 0.063 Uiso 1 1 calc R . .
C29 C 0.4867(4) -0.0029(4) 0.0996(3) 0.0485(13) Uani 1 1 d . . .
H29 H 0.5522 0.0069 0.1054 0.058 Uiso 1 1 calc R . .
C24 C 0.3098(5) -0.1701(4) 0.1557(3) 0.0540(15) Uani 1 1 d . . .
C25 C 0.3829(5) -0.2267(5) 0.1945(4) 0.079(2) Uani 1 1 d . . .
H25A H 0.4270 -0.2518 0.1669 0.118 Uiso 1 1 calc R . .
H25B H 0.3520 -0.2758 0.2149 0.118 Uiso 1 1 calc R . .
H25C H 0.4167 -0.1888 0.2264 0.118 Uiso 1 1 calc R . .
C26 C 0.2401(6) -0.1309(5) 0.1990(4) 0.073(2) Uani 1 1 d . . .
H26A H 0.1930 -0.0951 0.1741 0.109 Uiso 1 1 calc R . .
H26B H 0.2736 -0.0927 0.2308 0.109 Uiso 1 1 calc R . .
H26C H 0.2095 -0.1802 0.2195 0.109 Uiso 1 1 calc R . .
C27 C 0.2578(5) -0.2303(5) 0.1061(4) 0.0706(19) Uani 1 1 d . . .
H27A H 0.2106 -0.1947 0.0811 0.106 Uiso 1 1 calc R . .
H27B H 0.2273 -0.2795 0.1267 0.106 Uiso 1 1 calc R . .
H27C H 0.3022 -0.2552 0.0787 0.106 Uiso 1 1 calc R . .
S1 S 0.22208(13) 0.43986(12) 0.09461(10) 0.0697(5) Uani 1 1 d . . .
F2 F 0.1246(5) 0.5599(5) 0.0305(4) 0.140(2) Uani 1 1 d U . .
F3 F 0.2544(6) 0.5285(6) -0.0038(4) 0.153(3) Uani 1 1 d U . .
F1 F 0.1402(7) 0.4393(6) -0.0177(4) 0.167(3) Uani 1 1 d U . .
O2 O 0.2662(4) 0.5109(5) 0.1298(3) 0.1006(19) Uani 1 1 d . . .
O3 O 0.2790(6) 0.3696(5) 0.0766(4) 0.117(2) Uani 1 1 d . . .
O4 O 0.1373(5) 0.4091(4) 0.1197(4) 0.112(2) Uani 1 1 d . . .
C44 C 0.1800(7) 0.4925(6) 0.0231(5) 0.091(3) Uani 1 1 d . . .
N6 N 0.3133(9) 0.1239(11) -0.1649(6) 0.153(5) Uani 1 1 d . . .
C45 C 0.3164(8) 0.1686(10) -0.2085(7) 0.108(4) Uani 1 1 d . . .
C46 C 0.3182(15) 0.2235(11) -0.2598(8) 0.181(7) Uani 1 1 d . . .
H46A H 0.3650 0.2708 -0.2507 0.272 Uiso 1 1 calc R . .
H46B H 0.2567 0.2511 -0.2694 0.272 Uiso 1 1 calc R . .
H46C H 0.3342 0.1880 -0.2957 0.272 Uiso 1 1 calc R . .


_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 C1 1.974(6) . ?
Pt1 N3 2.026(5) . ?
Pt1 N2 1.960(5) . ?
Pt1 N1 2.018(5) . ?
F5 C43 1.309(13) . ?
F4 C43 1.179(10) . ?
F6 C43 1.260(10) . ?
O1 C36 1.206(7) . ?
N4 H4 0.8800 . ?
N4 C33 1.404(7) . ?
N4 C36 1.366(8) . ?
N5 H5 0.8800 . ?
N5 C36 1.383(8) . ?
N5 C37 1.406(7) . ?
C1 C2 1.206(9) . ?
C2 C30 1.434(8) . ?
C30 C31 1.389(9) . ?
C30 C35 1.405(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(9) . ?
C33 C34 1.388(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(8) . ?
C35 H35 0.9500 . ?
C37 C42 1.396(9) . ?
C37 C38 1.385(9) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.361(10) . ?
C40 C39 1.381(10) . ?
C40 C43 1.482(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.383(9) . ?
C38 H38 0.9500 . ?
N3 C3 1.342(7) . ?
N3 C11 1.367(7) . ?
N2 C12 1.341(7) . ?
N2 C20 1.343(7) . ?
N1 C21 1.376(7) . ?
N1 C29 1.330(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(9) . ?
C4 H4A 0.9500 . ?
C4 C5 1.406(9) . ?
C5 C10 1.392(8) . ?
C5 C6 1.505(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(8) . ?
C11 C12 1.476(8) . ?
C6 C8 1.488(15) . ?
C6 C7 1.575(15) . ?
C6 C9 1.455(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 C13 1.381(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(8) . ?
C14 C19 1.402(8) . ?
C14 C15 1.537(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(8) . ?
C20 C21 1.473(8) . ?
C15 C16 1.528(8) . ?
C15 C18 1.523(9) . ?
C15 C17 1.527(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.379(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(8) . ?
C23 C28 1.379(9) . ?
C23 C24 1.532(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(9) . ?
C29 H29 0.9500 . ?
C24 C25 1.530(9) . ?
C24 C26 1.543(10) . ?
C24 C27 1.530(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
S1 O2 1.414(6) . ?
S1 O3 1.404(7) . ?
S1 O4 1.453(7) . ?
S1 C44 1.776(10) . ?
F2 C44 1.299(11) . ?
F3 C44 1.373(12) . ?
F1 C44 1.276(11) . ?
N6 C45 1.152(18) . ?
C45 C46 1.371(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N3 98.9(2) . . ?
C1 Pt1 N1 100.3(2) . . ?
N2 Pt1 C1 179.2(2) . . ?
N2 Pt1 N3 80.43(17) . . ?
N2 Pt1 N1 80.38(17) . . ?
N1 Pt1 N3 160.82(17) . . ?
C33 N4 H4 116.1 . . ?
C36 N4 H4 116.1 . . ?
C36 N4 C33 127.8(5) . . ?
C36 N5 H5 116.8 . . ?
C36 N5 C37 126.3(5) . . ?
C37 N5 H5 116.8 . . ?
C2 C1 Pt1 176.8(5) . . ?
C1 C2 C30 177.0(7) . . ?
C31 C30 C2 123.2(6) . . ?
C31 C30 C35 117.0(5) . . ?
C35 C30 C2 119.9(5) . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.3(6) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 N4 124.6(5) . . ?
C34 C33 N4 116.9(5) . . ?
C34 C33 C32 118.5(5) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(6) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.1(6) . . ?
C34 C35 H35 119.5 . . ?
O1 C36 N4 124.8(5) . . ?
O1 C36 N5 123.7(5) . . ?
N4 C36 N5 111.5(5) . . ?
C42 C37 N5 116.5(5) . . ?
C38 C37 N5 123.7(6) . . ?
C38 C37 C42 119.7(5) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 C37 119.7(6) . . ?
C41 C42 H42 120.1 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.4(6) . . ?
C40 C41 H41 119.8 . . ?
C41 C40 C39 120.0(6) . . ?
C41 C40 C43 118.3(7) . . ?
C39 C40 C43 121.6(7) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.9(7) . . ?
C38 C39 H39 119.6 . . ?
C37 C38 C39 119.2(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
F5 C43 C40 112.8(9) . . ?
F4 C43 F5 101.8(10) . . ?
F4 C43 F6 111.5(9) . . ?
F4 C43 C40 117.2(7) . . ?
F6 C43 F5 94.0(8) . . ?
F6 C43 C40 116.2(7) . . ?
C3 N3 Pt1 128.1(4) . . ?
C3 N3 C11 118.4(5) . . ?
C11 N3 Pt1 113.4(4) . . ?
C12 N2 Pt1 118.2(4) . . ?
C12 N2 C20 123.2(5) . . ?
C20 N2 Pt1 118.6(4) . . ?
C21 N1 Pt1 113.4(3) . . ?
C29 N1 Pt1 127.7(4) . . ?
C29 N1 C21 118.7(5) . . ?
N3 C3 H3 118.7 . . ?
N3 C3 C4 122.6(5) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4A 119.5 . . ?
C3 C4 C5 121.0(5) . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C6 121.1(6) . . ?
C10 C5 C4 115.3(5) . . ?
C10 C5 C6 123.5(6) . . ?
C5 C10 H10 118.9 . . ?
C11 C10 C5 122.1(5) . . ?
C11 C10 H10 118.9 . . ?
N3 C11 C10 120.6(5) . . ?
N3 C11 C12 115.2(5) . . ?
C10 C11 C12 124.3(5) . . ?
C5 C6 C8 109.4(8) . . ?
C5 C6 C7 108.6(9) . . ?
C8 C6 C7 103.6(8) . . ?
C9 C6 C5 114.2(8) . . ?
C9 C6 C8 113.2(10) . . ?
C9 C6 C7 107.1(9) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C12 C11 112.7(5) . . ?
N2 C12 C13 119.3(5) . . ?
C13 C12 C11 128.0(5) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 118.7(5) . . ?
C19 C14 C13 118.2(5) . . ?
C19 C14 C15 123.0(5) . . ?
C14 C19 H19 120.1 . . ?
C14 C19 C20 119.9(5) . . ?
C20 C19 H19 120.1 . . ?
N2 C20 C19 119.1(5) . . ?
N2 C20 C21 112.1(4) . . ?
C19 C20 C21 128.8(5) . . ?
C16 C15 C14 111.6(5) . . ?
C16 C15 C18 108.4(5) . . ?
C16 C15 C17 109.0(5) . . ?
C18 C15 C14 109.3(5) . . ?
C17 C15 C14 107.7(5) . . ?
C17 C15 C18 110.8(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C21 C20 115.3(5) . . ?
C22 C21 N1 120.1(5) . . ?
C22 C21 C20 124.6(5) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.9(5) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 120.9(5) . . ?
C28 C23 C22 115.7(5) . . ?
C28 C23 C24 123.4(5) . . ?
C23 C28 H28 119.3 . . ?
C29 C28 C23 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
N1 C29 C28 122.2(5) . . ?
N1 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C23 C24 C25 111.5(5) . . ?
C23 C24 C26 108.8(5) . . ?
C23 C24 C27 108.6(6) . . ?
C25 C24 C26 109.5(6) . . ?
C27 C24 C25 108.8(6) . . ?
C27 C24 C26 109.6(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 S1 O4 112.9(4) . . ?
O2 S1 C44 103.3(4) . . ?
O3 S1 O2 117.3(5) . . ?
O3 S1 O4 113.6(5) . . ?
O3 S1 C44 104.5(5) . . ?
O4 S1 C44 103.2(5) . . ?
F2 C44 S1 113.5(8) . . ?
F2 C44 F3 105.2(8) . . ?
F3 C44 S1 108.6(7) . . ?
F1 C44 S1 114.4(7) . . ?
F1 C44 F2 108.7(9) . . ?
F1 C44 F3 105.8(10) . . ?
N6 C45 C46 178.3(15) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 C1 C2 C30 -8(25) . . . . ?
Pt1 N3 C3 C4 174.1(5) . . . . ?
Pt1 N3 C11 C10 -174.4(5) . . . . ?
Pt1 N3 C11 C12 4.0(6) . . . . ?
Pt1 N2 C12 C11 0.0(6) . . . . ?
Pt1 N2 C12 C13 178.0(4) . . . . ?
Pt1 N2 C20 C19 -177.8(4) . . . . ?
Pt1 N2 C20 C21 0.9(6) . . . . ?
Pt1 N1 C21 C20 4.6(6) . . . . ?
Pt1 N1 C21 C22 -174.6(4) . . . . ?
Pt1 N1 C29 C28 174.1(5) . . . . ?
N4 C33 C34 C35 178.3(7) . . . . ?
N5 C37 C42 C41 -179.8(6) . . . . ?
N5 C37 C38 C39 -179.4(6) . . . . ?
C1 Pt1 N3 C3 1.0(6) . . . . ?
C1 Pt1 N3 C11 177.3(4) . . . . ?
C1 Pt1 N2 C12 31(16) . . . . ?
C1 Pt1 N2 C20 -150(16) . . . . ?
C1 Pt1 N1 C21 176.4(4) . . . . ?
C1 Pt1 N1 C29 1.3(5) . . . . ?
C1 C2 C30 C31 -175(100) . . . . ?
C1 C2 C30 C35 5(15) . . . . ?
C2 C30 C31 C32 179.7(7) . . . . ?
C2 C30 C35 C34 -179.3(7) . . . . ?
C30 C31 C32 C33 -1.3(11) . . . . ?
C31 C30 C35 C34 0.3(11) . . . . ?
C31 C32 C33 N4 -177.8(6) . . . . ?
C31 C32 C33 C34 1.9(10) . . . . ?
C32 C33 C34 C35 -1.5(10) . . . . ?
C33 N4 C36 O1 -0.7(12) . . . . ?
C33 N4 C36 N5 178.1(6) . . . . ?
C33 C34 C35 C30 0.3(11) . . . . ?
C35 C30 C31 C32 0.1(10) . . . . ?
C36 N4 C33 C32 2.2(11) . . . . ?
C36 N4 C33 C34 -177.5(6) . . . . ?
C36 N5 C37 C42 162.7(6) . . . . ?
C36 N5 C37 C38 -19.5(10) . . . . ?
C37 N5 C36 O1 -12.3(11) . . . . ?
C37 N5 C36 N4 168.9(6) . . . . ?
C37 C42 C41 C40 -1.2(10) . . . . ?
C42 C37 C38 C39 -1.7(10) . . . . ?
C42 C41 C40 C39 -0.7(10) . . . . ?
C42 C41 C40 C43 175.8(7) . . . . ?
C41 C40 C39 C38 1.4(11) . . . . ?
C41 C40 C43 F5 163.9(9) . . . . ?
C41 C40 C43 F4 -78.4(13) . . . . ?
C41 C40 C43 F6 57.0(12) . . . . ?
C40 C39 C38 C37 -0.2(11) . . . . ?
C39 C40 C43 F5 -19.6(12) . . . . ?
C39 C40 C43 F4 98.1(13) . . . . ?
C39 C40 C43 F6 -126.5(10) . . . . ?
C38 C37 C42 C41 2.4(10) . . . . ?
C43 C40 C39 C38 -175.0(7) . . . . ?
N3 Pt1 C1 C2 15(12) . . . . ?
N3 Pt1 N2 C12 1.6(4) . . . . ?
N3 Pt1 N2 C20 -178.7(4) . . . . ?
N3 Pt1 N1 C21 -2.8(8) . . . . ?
N3 Pt1 N1 C29 -178.0(5) . . . . ?
N3 C3 C4 C5 0.1(11) . . . . ?
N3 C11 C12 N2 -2.7(7) . . . . ?
N3 C11 C12 C13 179.5(6) . . . . ?
N2 Pt1 C1 C2 -14(25) . . . . ?
N2 Pt1 N3 C3 -179.4(6) . . . . ?
N2 Pt1 N3 C11 -3.1(4) . . . . ?
N2 Pt1 N1 C21 -3.2(4) . . . . ?
N2 Pt1 N1 C29 -178.3(5) . . . . ?
N2 C12 C13 C14 0.2(9) . . . . ?
N2 C20 C21 N1 -3.7(7) . . . . ?
N2 C20 C21 C22 175.5(5) . . . . ?
N1 Pt1 C1 C2 -165(11) . . . . ?
N1 Pt1 N3 C3 -179.8(6) . . . . ?
N1 Pt1 N3 C11 -3.5(8) . . . . ?
N1 Pt1 N2 C12 -178.5(4) . . . . ?
N1 Pt1 N2 C20 1.2(4) . . . . ?
N1 C21 C22 C23 -0.5(9) . . . . ?
C3 N3 C11 C10 2.2(9) . . . . ?
C3 N3 C11 C12 -179.3(5) . . . . ?
C3 C4 C5 C10 1.5(10) . . . . ?
C3 C4 C5 C6 -176.7(8) . . . . ?
C4 C5 C10 C11 -1.2(9) . . . . ?
C4 C5 C6 C8 -63.8(12) . . . . ?
C4 C5 C6 C7 48.7(11) . . . . ?
C4 C5 C6 C9 168.2(9) . . . . ?
C5 C10 C11 N3 -0.6(9) . . . . ?
C5 C10 C11 C12 -178.9(6) . . . . ?
C10 C5 C6 C8 118.2(9) . . . . ?
C10 C5 C6 C7 -129.3(8) . . . . ?
C10 C5 C6 C9 -9.9(14) . . . . ?
C10 C11 C12 N2 175.7(6) . . . . ?
C10 C11 C12 C13 -2.1(10) . . . . ?
C11 N3 C3 C4 -2.0(10) . . . . ?
C11 C12 C13 C14 177.8(6) . . . . ?
C6 C5 C10 C11 176.9(8) . . . . ?
C12 N2 C20 C19 1.8(8) . . . . ?
C12 N2 C20 C21 -179.4(5) . . . . ?
C12 C13 C14 C19 0.9(9) . . . . ?
C12 C13 C14 C15 -175.8(5) . . . . ?
C13 C14 C19 C20 -0.7(8) . . . . ?
C13 C14 C15 C16 -172.3(6) . . . . ?
C13 C14 C15 C18 -52.4(8) . . . . ?
C13 C14 C15 C17 68.1(7) . . . . ?
C14 C19 C20 N2 -0.6(8) . . . . ?
C14 C19 C20 C21 -179.1(6) . . . . ?
C19 C14 C15 C16 11.2(8) . . . . ?
C19 C14 C15 C18 131.1(6) . . . . ?
C19 C14 C15 C17 -108.4(6) . . . . ?
C19 C20 C21 N1 174.9(6) . . . . ?
C19 C20 C21 C22 -6.0(10) . . . . ?
C20 N2 C12 C11 -179.6(5) . . . . ?
C20 N2 C12 C13 -1.6(8) . . . . ?
C20 C21 C22 C23 -179.6(6) . . . . ?
C15 C14 C19 C20 175.8(6) . . . . ?
C21 N1 C29 C28 -0.8(9) . . . . ?
C21 C22 C23 C28 -0.2(9) . . . . ?
C21 C22 C23 C24 178.8(6) . . . . ?
C22 C23 C28 C29 0.5(9) . . . . ?
C22 C23 C24 C25 178.8(6) . . . . ?
C22 C23 C24 C26 -60.3(8) . . . . ?
C22 C23 C24 C27 58.9(8) . . . . ?
C23 C28 C29 N1 0.0(10) . . . . ?
C28 C23 C24 C25 -2.2(10) . . . . ?
C28 C23 C24 C26 118.7(7) . . . . ?
C28 C23 C24 C27 -122.1(7) . . . . ?
C29 N1 C21 C20 -179.7(5) . . . . ?
C29 N1 C21 C22 1.1(8) . . . . ?
C24 C23 C28 C29 -178.5(6) . . . . ?
O2 S1 C44 F2 -57.3(8) . . . . ?
O2 S1 C44 F3 59.3(8) . . . . ?
O2 S1 C44 F1 177.2(9) . . . . ?
O3 S1 C44 F2 179.6(8) . . . . ?
O3 S1 C44 F3 -63.8(8) . . . . ?
O3 S1 C44 F1 54.0(10) . . . . ?
O4 S1 C44 F2 60.5(8) . . . . ?
O4 S1 C44 F3 177.1(7) . . . . ?
O4 S1 C44 F1 -65.0(9) . . . . ?

####################################################################### 
# 
# 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_EXP_873_SQ_D
_database_code_depnum_ccdc_archive 'CCDC 1028565'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_audit_creation_date             2015-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        3a
_chemical_formula_moiety         'C42 H46 N5 O Pt, C F3 O3 S'
_chemical_formula_sum            'C43 H46 F3 N5 O4 Pt S'
_chemical_formula_weight         981.00
_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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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                   9.3035(3)
_cell_length_b                   12.0230(5)
_cell_length_c                   20.6666(5)
_cell_angle_alpha                88.269(3)
_cell_angle_beta                 87.144(2)
_cell_angle_gamma                79.980(3)
_cell_volume                     2273.04(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9422
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.623
_cell_measurement_theta_min      1.719
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.448
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.7410
_exptl_absorpt_correction_T_min  0.4480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.623
_diffrn_reflns_theta_min         1.719
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7842
_reflns_number_total             9422
_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
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.387
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9422
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.029
_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)+(0.0854P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.12) H4(0.079) H13(0.066) H35(0.063) H32(0.076) H19(0.069)
 H10(0.058) H29(0.059) H34(0.062) H28(0.07) H7A(0.098) H7B(0.098) H7C(0.098)
 H3(0.055) H9A(0.11) H9B(0.11) H9C(0.11) H8A(0.121) H8B(0.121) H8C(0.121)
 H4A(0.059) H31(0.067) H22(0.065) H38(0.17) H39(0.211) H42(0.195) H40(0.244)
 H41(0.243) H16A(0.208) H16B(0.208) H16C(0.208) H17A(0.22) H17B(0.22)
 H17C(0.22) H18A(0.184) H18B(0.184) H18C(0.184) H16D(0.13) H16E(0.13)
 H16F(0.13) H17D(0.14) H17E(0.14) H17F(0.14) H18D(0.185) H18E(0.185)
 H18F(0.185) H25A(0.146) H25B(0.146) H25C(0.146) H26A(0.158) H26B(0.158)
 H26C(0.158) H27A(0.193) H27B(0.193) H27C(0.193) H25D(0.214) H25E(0.214)
 H25F(0.214) H26D(0.177) H26E(0.177) H26F(0.177) H27D(0.216) H27E(0.216)
 H27F(0.216)
 Fixed X: H5(0.8615) H4(0.8103) H13(0.2851) H35(0.6785) H32(0.6191)
 H19(0.5231) H10(0.1758) H29(0.6396) H34(0.7604) H28(0.759) H7A(0.1746)
 H7B(0.0075) H7C(0.0958) H3(0.342) H9A(-0.0392) H9B(-0.0807) H9C(0.0832) H8A(-
 0.0769) H8B(-0.1788) H8C(-0.1385) H4A(0.178) H31(0.5319) H22(0.6491)
 H38(0.6039) H39(0.622) H42(1.0075) H40(0.8132) H41(1.0094) H16A(0.3788)
 H16B(0.5192) H16C(0.5118) H17A(0.1692) H17B(0.202) H17C(0.1788) H18A(0.3928)
 H18B(0.5491) H18C(0.4319) H16D(0.2299) H16E(0.3636) H16F(0.3842) H17D(0.2169)
 H17E(0.3321) H17F(0.2157) H18D(0.6044) H18E(0.5689) H18F(0.5338) H25A(0.6627)
 H25B(0.7545) H25C(0.6189) H26A(0.902) H26B(1.0016) H26C(0.9833) H27A(0.7763)
 H27B(0.9369) H27C(0.8904) H25D(0.754) H25E(0.8921) H25F(0.7304) H26D(1.0059)
 H26E(0.9703) H26F(1.0149) H27D(0.6357) H27E(0.7944) H27F(0.7354)
 Fixed Y: H5(-0.2642) H4(-0.1863) H13(0.637) H35(-0.0262) H32(0.0895)
 H19(0.3687) H10(0.6879) H29(0.0684) H34(-0.1505) H28(-0.0534) H7A(0.8591)
 H7B(0.9037) H7C(0.7931) H3(0.4433) H9A(0.7937) H9B(0.9004) H9C(0.8654)
 H8A(0.6637) H8B(0.7778) H8C(0.6743) H4A(0.6067) H31(0.2128) H22(0.1843) H38(-
 0.1602) H39(-0.2092) H42(-0.3399) H40(-0.3276) H41(-0.3951) H16A(0.5013)
 H16B(0.5605) H16C(0.4438) H17A(0.648) H17B(0.6649) H17C(0.5438) H18A(0.7319)
 H18B(0.6697) H18C(0.7331) H16D(0.5059) H16E(0.5243) H16F(0.4236) H17D(0.6927)
 H17E(0.7534) H17F(0.6962) H18D(0.5752) H18E(0.5576) H18F(0.681) H25A(0.0451)
 H25B(-0.075) H25C(-0.0685) H26A(0.1008) H26B(0.022) H26C(-0.0222) H27A(-0.191)
 H27B(-0.1835) H27C(-0.1452) H25D(0.1021) H25E(0.0097) H25F(-0.0177)
 H26D(0.0161) H26E(-0.0767) H26F(-0.1123) H27D(-0.1167) H27E(-0.1903) H27F(-
 0.1629)
 Fixed Z: H5(0.1929) H4(0.278) H13(0.7318) H35(0.4667) H32(0.2508) H19(0.8239)
 H10(0.6331) H29(0.5948) H34(0.3855) H28(0.6706) H7A(0.4777) H7B(0.462)
 H7C(0.4278) H3(0.4667) H9A(0.6186) H9B(0.5708) H9C(0.5936) H8A(0.4704)
 H8B(0.494) H8C(0.5441) H4A(0.4458) H31(0.3332) H22(0.8047) H38(0.0821) H39(-
 0.0268) H42(0.1037) H40(-0.0692) H41(-0.0038) H16A(0.94) H16B(0.9273)
 H16C(0.8934) H17A(0.8288) H17B(0.9028) H17C(0.8794) H18A(0.8026) H18B(0.8252)
 H18C(0.877) H16D(0.9041) H16E(0.946) H16F(0.8956) H17D(0.8117) H17E(0.846)
 H17F(0.889) H18D(0.8285) H18E(0.9043) H18F(0.8715) H25A(0.8703) H25B(0.8906)
 H25C(0.8451) H26A(0.8278) H26B(0.776) H26C(0.8493) H27A(0.778) H27B(0.7998)
 H27C(0.7279) H25D(0.8625) H25E(0.8812) H25F(0.8931) H26D(0.7762) H26E(0.7283)
 H26F(0.8008) H27D(0.8182) H27E(0.8272) H27F(0.7561)
;
_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
Pt1 Pt 0.47207(3) 0.31786(2) 0.59259(2) 0.04772(9) Uani 1 1 d . . . . .
N2 N 0.4386(5) 0.3989(4) 0.6742(2) 0.0464(11) Uani 1 1 d . . . . .
O1 O 0.6542(9) -0.0465(6) 0.1719(3) 0.099(2) Uani 1 1 d . . . . .
N5 N 0.8058(11) -0.2159(7) 0.1680(3) 0.100(3) Uani 1 1 d . . . . .
H5 H 0.8615 -0.2642 0.1929 0.120 Uiso 1 1 calc R U . . .
N3 N 0.5779(6) 0.1978(4) 0.6524(2) 0.0469(11) Uani 1 1 d . . . . .
N1 N 0.3511(5) 0.4649(4) 0.5613(2) 0.0446(10) Uani 1 1 d . . . . .
C37 C 0.8057(16) -0.2437(9) 0.1021(4) 0.103(4) Uani 1 1 d . . . . .
C1 C 0.5430(6) 0.1824(5) 0.4619(3) 0.0461(12) Uani 1 1 d . . . . .
N4 N 0.7535(7) -0.1254(5) 0.2634(3) 0.0661(16) Uani 1 1 d . . . . .
H4 H 0.8103 -0.1863 0.2780 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4011(9) 0.5141(6) 0.7882(3) 0.0574(16) Uani 1 1 d . . . . .
C11 C 0.3036(6) 0.5384(5) 0.6100(3) 0.0442(12) Uani 1 1 d . . . . .
C13 C 0.3403(8) 0.5627(6) 0.7313(3) 0.0547(15) Uani 1 1 d . . . . .
H13 H 0.2851 0.6370 0.7318 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6647(7) -0.0023(5) 0.4229(3) 0.0521(14) Uani 1 1 d . . . . .
H35 H 0.6785 -0.0262 0.4667 0.063 Uiso 1 1 calc R U . . .
C6 C 0.0325(7) 0.7616(5) 0.5246(3) 0.0541(15) Uani 1 1 d . . . . .
C32 C 0.6307(9) 0.0651(6) 0.2947(3) 0.0630(18) Uani 1 1 d . . . . .
H32 H 0.6191 0.0895 0.2508 0.076 Uiso 1 1 calc R U . . .
C5 C 0.1530(6) 0.6620(5) 0.5377(3) 0.0455(12) Uani 1 1 d . . . . .
C19 C 0.4808(8) 0.4038(6) 0.7860(3) 0.0572(16) Uani 1 1 d . . . . .
H19 H 0.5231 0.3687 0.8239 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5777(7) 0.2312(5) 0.7149(3) 0.0483(13) Uani 1 1 d . . . . .
C2 C 0.5117(6) 0.2363(5) 0.5109(3) 0.0460(12) Uani 1 1 d . . . . .
C33 C 0.6987(7) -0.0432(6) 0.3088(3) 0.0531(14) Uani 1 1 d . . . . .
C10 C 0.2062(7) 0.6371(5) 0.5988(3) 0.0484(13) Uani 1 1 d . . . . .
H10 H 0.1758 0.6879 0.6331 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6427(7) 0.0933(5) 0.6378(3) 0.0489(13) Uani 1 1 d . . . . .
H29 H 0.6396 0.0684 0.5948 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7144(7) -0.0759(6) 0.3747(3) 0.0520(14) Uani 1 1 d . . . . .
H34 H 0.7604 -0.1505 0.3855 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7138(8) 0.0204(6) 0.6830(3) 0.0582(16) Uani 1 1 d . . . . .
H28 H 0.7590 -0.0534 0.6706 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5936(6) 0.1079(5) 0.4094(3) 0.0458(12) Uani 1 1 d . . . . .
C23 C 0.7207(8) 0.0530(6) 0.7465(3) 0.0570(16) Uani 1 1 d . . . . .
C7 C 0.0822(8) 0.8363(6) 0.4678(4) 0.0655(18) Uani 1 1 d . . . . .
H7A H 0.1746 0.8591 0.4777 0.098 Uiso 1 1 calc R U . . .
H7B H 0.0075 0.9037 0.4620 0.098 Uiso 1 1 calc R U . . .
H7C H 0.0958 0.7931 0.4278 0.098 Uiso 1 1 calc R U . . .
C3 C 0.3058(7) 0.4922(5) 0.5013(3) 0.0462(12) Uani 1 1 d . . . . .
H3 H 0.3420 0.4433 0.4667 0.055 Uiso 1 1 calc R U . . .
C9 C -0.0042(9) 0.8368(7) 0.5818(4) 0.073(2) Uani 1 1 d . . . . .
H9A H -0.0392 0.7937 0.6186 0.110 Uiso 1 1 calc R U . . .
H9B H -0.0807 0.9004 0.5708 0.110 Uiso 1 1 calc R U . . .
H9C H 0.0832 0.8654 0.5936 0.110 Uiso 1 1 calc R U . . .
C36 C 0.7278(11) -0.1210(8) 0.1977(3) 0.073(2) Uani 1 1 d . . . . .
C8 C -0.1025(9) 0.7152(7) 0.5067(5) 0.081(2) Uani 1 1 d . . . . .
H8A H -0.0769 0.6637 0.4704 0.121 Uiso 1 1 calc R U . . .
H8B H -0.1788 0.7778 0.4940 0.121 Uiso 1 1 calc R U . . .
H8C H -0.1385 0.6743 0.5441 0.121 Uiso 1 1 calc R U . . .
C4 C 0.2079(7) 0.5895(5) 0.4888(3) 0.0488(13) Uani 1 1 d . . . . .
H4A H 0.1780 0.6067 0.4458 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5791(8) 0.1385(6) 0.3441(3) 0.0555(15) Uani 1 1 d . . . . .
H31 H 0.5319 0.2128 0.3332 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3598(7) 0.5040(5) 0.6750(3) 0.0476(13) Uani 1 1 d . . . . .
C22 C 0.6495(8) 0.1592(6) 0.7615(3) 0.0546(15) Uani 1 1 d . . . . .
H22 H 0.6491 0.1843 0.8047 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4976(7) 0.3465(5) 0.7283(3) 0.0513(14) Uani 1 1 d . . . . .
C38 C 0.689(2) -0.2065(13) 0.0647(5) 0.142(6) Uani 1 1 d . . . . .
H38 H 0.6039 -0.1602 0.0821 0.170 Uiso 1 1 calc R U . . .
C39 C 0.700(3) -0.2385(15) 0.0001(6) 0.176(8) Uani 1 1 d . . . . .
H39 H 0.6220 -0.2092 -0.0268 0.211 Uiso 1 1 calc R U . . .
S1 S 1.0741(4) -0.3772(3) 0.28555(15) 0.0976(8) Uani 1 1 d . . . . .
C42 C 0.927(2) -0.3137(11) 0.0777(6) 0.163(7) Uani 1 1 d . . . . .
H42 H 1.0075 -0.3399 0.1037 0.195 Uiso 1 1 calc R U . . .
C40 C 0.811(3) -0.3058(15) -0.0253(6) 0.203(12) Uani 1 1 d . . . . .
H40 H 0.8132 -0.3276 -0.0692 0.244 Uiso 1 1 calc R U . . .
C41 C 0.927(3) -0.3452(14) 0.0138(7) 0.203(11) Uani 1 1 d . . . . .
H41 H 1.0094 -0.3951 -0.0038 0.243 Uiso 1 1 calc R U . . .
O3 O 1.1761(13) -0.3607(12) 0.3298(4) 0.169(5) Uani 1 1 d . . . . .
O2 O 0.9285(11) -0.3567(7) 0.3029(6) 0.163(4) Uani 1 1 d . . . . .
O4 O 1.1133(14) -0.3345(10) 0.2219(5) 0.175(5) Uani 1 1 d . . . . .
F2 F 1.2393(13) -0.5610(9) 0.2580(9) 0.280(9) Uani 1 1 d . . . . .
F3 F 1.025(2) -0.5571(14) 0.2356(12) 0.313(12) Uani 1 1 d . . . . .
F1 F 1.0801(18) -0.5773(11) 0.3274(11) 0.323(13) Uani 1 1 d . . . . .
C43 C 1.114(2) -0.5269(14) 0.2738(14) 0.164(8) Uani 1 1 d . . . . .
C15 C 0.3841(10) 0.5802(7) 0.8505(3) 0.076(2) Uani 1 1 d D . . . .
C16 C 0.455(2) 0.5158(10) 0.9078(5) 0.139(8) Uani 0.822(16) 1 d D U P A 1
H16A H 0.3788 0.5013 0.9400 0.208 Uiso 0.822(16) 1 calc R U P A 1
H16B H 0.5192 0.5605 0.9273 0.208 Uiso 0.822(16) 1 calc R U P A 1
H16C H 0.5118 0.4438 0.8934 0.208 Uiso 0.822(16) 1 calc R U P A 1
C17 C 0.2184(13) 0.6121(17) 0.8669(7) 0.147(8) Uani 0.822(16) 1 d D U P A 1
H17A H 0.1692 0.6480 0.8288 0.220 Uiso 0.822(16) 1 calc R U P A 1
H17B H 0.2020 0.6649 0.9028 0.220 Uiso 0.822(16) 1 calc R U P A 1
H17C H 0.1788 0.5438 0.8794 0.220 Uiso 0.822(16) 1 calc R U P A 1
C18 C 0.4449(19) 0.6883(11) 0.8377(5) 0.123(6) Uani 0.822(16) 1 d D U P A 1
H18A H 0.3928 0.7319 0.8026 0.184 Uiso 0.822(16) 1 calc R U P A 1
H18B H 0.5491 0.6697 0.8252 0.184 Uiso 0.822(16) 1 calc R U P A 1
H18C H 0.4319 0.7331 0.8770 0.184 Uiso 0.822(16) 1 calc R U P A 1
C16A C 0.336(6) 0.501(3) 0.904(2) 0.087(15) Uiso 0.178(16) 1 d D U P A 2
H16D H 0.2299 0.5059 0.9041 0.130 Uiso 0.178(16) 1 calc R U P A 2
H16E H 0.3636 0.5243 0.9460 0.130 Uiso 0.178(16) 1 calc R U P A 2
H16F H 0.3842 0.4236 0.8956 0.130 Uiso 0.178(16) 1 calc R U P A 2
C17A C 0.278(5) 0.690(3) 0.849(3) 0.094(16) Uiso 0.178(16) 1 d D U P A 2
H17D H 0.2169 0.6927 0.8117 0.140 Uiso 0.178(16) 1 calc R U P A 2
H17E H 0.3321 0.7534 0.8460 0.140 Uiso 0.178(16) 1 calc R U P A 2
H17F H 0.2157 0.6962 0.8890 0.140 Uiso 0.178(16) 1 calc R U P A 2
C18A C 0.536(3) 0.600(5) 0.865(3) 0.12(2) Uiso 0.178(16) 1 d D U P A 2
H18D H 0.6044 0.5752 0.8285 0.185 Uiso 0.178(16) 1 calc R U P A 2
H18E H 0.5689 0.5576 0.9043 0.185 Uiso 0.178(16) 1 calc R U P A 2
H18F H 0.5338 0.6810 0.8715 0.185 Uiso 0.178(16) 1 calc R U P A 2
C25 C 0.700(2) -0.032(3) 0.8558(9) 0.097(11) Uani 0.36(2) 1 d D U P B 3
H25A H 0.6627 0.0451 0.8703 0.146 Uiso 0.36(2) 1 calc R U P B 3
H25B H 0.7545 -0.0750 0.8906 0.146 Uiso 0.36(2) 1 calc R U P B 3
H25C H 0.6189 -0.0685 0.8451 0.146 Uiso 0.36(2) 1 calc R U P B 3
C26 C 0.934(3) 0.023(2) 0.8139(18) 0.106(12) Uani 0.36(2) 1 d D U P B 3
H26A H 0.9020 0.1008 0.8278 0.158 Uiso 0.36(2) 1 calc R U P B 3
H26B H 1.0016 0.0220 0.7760 0.158 Uiso 0.36(2) 1 calc R U P B 3
H26C H 0.9833 -0.0222 0.8493 0.158 Uiso 0.36(2) 1 calc R U P B 3
C27 C 0.856(4) -0.1475(17) 0.7734(13) 0.129(16) Uani 0.36(2) 1 d D U P B 3
H27A H 0.7763 -0.1910 0.7780 0.193 Uiso 0.36(2) 1 calc R U P B 3
H27B H 0.9369 -0.1835 0.7998 0.193 Uiso 0.36(2) 1 calc R U P B 3
H27C H 0.8904 -0.1452 0.7279 0.193 Uiso 0.36(2) 1 calc R U P B 3
C25A C 0.794(3) 0.0211(19) 0.8644(7) 0.143(11) Uani 0.64(2) 1 d D U P B 4
H25D H 0.7540 0.1021 0.8625 0.214 Uiso 0.64(2) 1 calc R U P B 4
H25E H 0.8921 0.0097 0.8812 0.214 Uiso 0.64(2) 1 calc R U P B 4
H25F H 0.7304 -0.0177 0.8931 0.214 Uiso 0.64(2) 1 calc R U P B 4
C26A C 0.9627(13) -0.052(2) 0.7734(9) 0.118(8) Uani 0.64(2) 1 d D U P B 4
H26D H 1.0059 0.0161 0.7762 0.177 Uiso 0.64(2) 1 calc R U P B 4
H26E H 0.9703 -0.0767 0.7283 0.177 Uiso 0.64(2) 1 calc R U P B 4
H26F H 1.0149 -0.1123 0.8008 0.177 Uiso 0.64(2) 1 calc R U P B 4
C27A C 0.736(3) -0.1336(15) 0.7998(11) 0.144(10) Uani 0.64(2) 1 d D U P B 4
H27D H 0.6357 -0.1167 0.8182 0.216 Uiso 0.64(2) 1 calc R U P B 4
H27E H 0.7944 -0.1903 0.8272 0.216 Uiso 0.64(2) 1 calc R U P B 4
H27F H 0.7354 -0.1629 0.7561 0.216 Uiso 0.64(2) 1 calc R U P B 4
C24 C 0.8017(9) -0.0270(6) 0.7964(3) 0.070(2) Uani 1 1 d 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 N2 1.958(5) . ?
Pt1 N3 2.025(5) . ?
Pt1 N1 2.030(5) . ?
Pt1 C2 1.965(6) . ?
N2 C12 1.346(8) . ?
N2 C20 1.359(8) . ?
O1 C36 1.163(11) . ?
N5 H5 0.8800 . ?
N5 C37 1.412(10) . ?
N5 C36 1.385(11) . ?
N3 C21 1.364(7) . ?
N3 C29 1.332(8) . ?
N1 C11 1.364(7) . ?
N1 C3 1.342(7) . ?
C37 C38 1.364(19) . ?
C37 C42 1.366(18) . ?
C1 C2 1.213(8) . ?
C1 C30 1.436(8) . ?
N4 H4 0.8800 . ?
N4 C33 1.396(8) . ?
N4 C36 1.389(9) . ?
C14 C13 1.397(9) . ?
C14 C19 1.402(9) . ?
C14 C15 1.521(8) . ?
C11 C10 1.383(8) . ?
C11 C12 1.486(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.367(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.362(8) . ?
C35 C30 1.401(9) . ?
C6 C5 1.519(8) . ?
C6 C7 1.558(9) . ?
C6 C9 1.500(10) . ?
C6 C8 1.526(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(10) . ?
C32 C31 1.384(9) . ?
C5 C10 1.385(8) . ?
C5 C4 1.374(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(8) . ?
C21 C22 1.391(8) . ?
C21 C20 1.483(8) . ?
C33 C34 1.414(8) . ?
C10 H10 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.374(9) . ?
C34 H34 0.9500 . ?
C28 H28 0.9500 . ?
C28 C23 1.388(10) . ?
C30 C31 1.394(8) . ?
C23 C22 1.369(9) . ?
C23 C24 1.524(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.379(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9500 . ?
C31 H31 0.9500 . ?
C22 H22 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.395(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.29(3) . ?
S1 O3 1.392(9) . ?
S1 O2 1.366(9) . ?
S1 O4 1.451(10) . ?
S1 C43 1.794(17) . ?
C42 H42 0.9500 . ?
C42 C41 1.383(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.39(3) . ?
C41 H41 0.9500 . ?
F2 C43 1.202(17) . ?
F3 C43 1.27(3) . ?
F1 C43 1.30(3) . ?
C15 C16 1.510(11) . ?
C15 C17 1.546(12) . ?
C15 C18 1.516(11) . ?
C15 C16A 1.533(18) . ?
C15 C17A 1.508(18) . ?
C15 C18A 1.524(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.515(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.523(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C24 1.532(15) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C25A C24 1.529(13) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C26A C24 1.530(13) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A C24 1.511(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N3 80.65(19) . . ?
N2 Pt1 N1 80.10(19) . . ?
N2 Pt1 C2 178.4(2) . . ?
N3 Pt1 N1 160.72(19) . . ?
C2 Pt1 N3 98.6(2) . . ?
C2 Pt1 N1 100.7(2) . . ?
C12 N2 Pt1 119.5(4) . . ?
C12 N2 C20 122.3(5) . . ?
C20 N2 Pt1 118.2(4) . . ?
C37 N5 H5 116.4 . . ?
C36 N5 H5 116.4 . . ?
C36 N5 C37 127.1(9) . . ?
C21 N3 Pt1 113.6(4) . . ?
C29 N3 Pt1 127.9(4) . . ?
C29 N3 C21 118.5(5) . . ?
C11 N1 Pt1 113.3(4) . . ?
C3 N1 Pt1 127.8(4) . . ?
C3 N1 C11 118.7(5) . . ?
C38 C37 N5 122.3(11) . . ?
C38 C37 C42 121.0(11) . . ?
C42 C37 N5 116.6(12) . . ?
C2 C1 C30 172.1(6) . . ?
C33 N4 H4 116.6 . . ?
C36 N4 H4 116.6 . . ?
C36 N4 C33 126.7(7) . . ?
C13 C14 C19 118.4(6) . . ?
C13 C14 C15 120.7(6) . . ?
C19 C14 C15 120.9(6) . . ?
N1 C11 C10 121.1(5) . . ?
N1 C11 C12 115.9(5) . . ?
C10 C11 C12 123.0(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C30 121.5(5) . . ?
C30 C35 H35 119.2 . . ?
C5 C6 C7 109.9(5) . . ?
C5 C6 C8 108.0(6) . . ?
C9 C6 C5 112.5(5) . . ?
C9 C6 C7 106.6(6) . . ?
C9 C6 C8 109.8(7) . . ?
C8 C6 C7 110.0(6) . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(6) . . ?
C31 C32 H32 119.9 . . ?
C10 C5 C6 122.3(6) . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 C10 117.6(5) . . ?
C14 C19 H19 120.1 . . ?
C20 C19 C14 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
N3 C21 C22 120.5(6) . . ?
N3 C21 C20 115.6(5) . . ?
C22 C21 C20 123.9(5) . . ?
C1 C2 Pt1 176.3(5) . . ?
N4 C33 C34 116.3(6) . . ?
C32 C33 N4 125.6(6) . . ?
C32 C33 C34 118.0(6) . . ?
C11 C10 C5 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
N3 C29 H29 119.0 . . ?
N3 C29 C28 122.0(6) . . ?
C28 C29 H29 119.0 . . ?
C35 C34 C33 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C23 121.0(6) . . ?
C23 C28 H28 119.5 . . ?
C35 C30 C1 119.5(5) . . ?
C31 C30 C1 124.1(6) . . ?
C31 C30 C35 116.4(5) . . ?
C28 C23 C24 121.1(6) . . ?
C22 C23 C28 116.4(6) . . ?
C22 C23 C24 122.5(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C3 H3 119.3 . . ?
N1 C3 C4 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C36 N5 125.7(8) . . ?
O1 C36 N4 124.3(8) . . ?
N5 C36 N4 110.0(8) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C32 C31 C30 122.6(6) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
N2 C12 C11 110.9(5) . . ?
N2 C12 C13 119.9(5) . . ?
C13 C12 C11 129.2(6) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
N2 C20 C19 119.3(6) . . ?
N2 C20 C21 111.9(5) . . ?
C19 C20 C21 128.8(6) . . ?
C37 C38 H38 121.1 . . ?
C37 C38 C39 117.8(16) . . ?
C39 C38 H38 121.1 . . ?
C38 C39 H39 118.2 . . ?
C40 C39 C38 123.7(19) . . ?
C40 C39 H39 118.2 . . ?
O3 S1 O4 110.2(6) . . ?
O3 S1 C43 103.0(11) . . ?
O2 S1 O3 119.9(8) . . ?
O2 S1 O4 115.5(8) . . ?
O2 S1 C43 103.9(7) . . ?
O4 S1 C43 101.3(10) . . ?
C37 C42 H42 121.1 . . ?
C37 C42 C41 117.8(17) . . ?
C41 C42 H42 121.1 . . ?
C39 C40 H40 121.2 . . ?
C39 C40 C41 117.7(13) . . ?
C41 C40 H40 121.2 . . ?
C42 C41 C40 121.9(17) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
F2 C43 S1 113.4(13) . . ?
F2 C43 F3 113(2) . . ?
F2 C43 F1 109(2) . . ?
F3 C43 S1 110.9(18) . . ?
F3 C43 F1 101.2(17) . . ?
F1 C43 S1 108.3(17) . . ?
C14 C15 C17 106.9(8) . . ?
C14 C15 C16A 106(2) . . ?
C14 C15 C18A 106(3) . . ?
C16 C15 C14 114.4(7) . . ?
C16 C15 C17 108.2(9) . . ?
C16 C15 C18 110.4(9) . . ?
C18 C15 C14 108.5(7) . . ?
C18 C15 C17 108.2(9) . . ?
C17A C15 C14 116(2) . . ?
C17A C15 C16A 110.0(16) . . ?
C17A C15 C18A 110.6(17) . . ?
C18A C15 C16A 107.7(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C24 C26A H26D 109.5 . . ?
C24 C26A H26E 109.5 . . ?
C24 C26A H26F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C24 C27A H27D 109.5 . . ?
C24 C27A H27E 109.5 . . ?
C24 C27A H27F 109.5 . . ?
C23 C24 C27 115.0(12) . . ?
C23 C24 C25A 114.2(9) . . ?
C23 C24 C26A 107.5(8) . . ?
C25 C24 C23 108.2(9) . . ?
C25 C24 C26 109.7(12) . . ?
C25 C24 C27 108.7(13) . . ?
C26 C24 C23 107.1(11) . . ?
C26 C24 C27 107.9(12) . . ?
C25A C24 C26A 107.8(10) . . ?
C27A C24 C23 107.9(8) . . ?
C27A C24 C25A 108.7(10) . . ?
C27A C24 C26A 110.8(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N2 C12 C11 2.9(7) . . . . ?
Pt1 N2 C12 C13 -177.7(5) . . . . ?
Pt1 N2 C20 C19 177.2(5) . . . . ?
Pt1 N2 C20 C21 -1.2(8) . . . . ?
Pt1 N3 C21 C22 -178.2(5) . . . . ?
Pt1 N3 C21 C20 1.7(7) . . . . ?
Pt1 N3 C29 C28 178.6(5) . . . . ?
Pt1 N1 C11 C10 -172.6(5) . . . . ?
Pt1 N1 C11 C12 5.9(7) . . . . ?
Pt1 N1 C3 C4 171.2(5) . . . . ?
N5 C37 C38 C39 179.9(12) . . . . ?
N5 C37 C42 C41 178.0(14) . . . . ?
N3 C21 C22 C23 -0.7(11) . . . . ?
N3 C21 C20 N2 -0.4(9) . . . . ?
N3 C21 C20 C19 -178.6(7) . . . . ?
N3 C29 C28 C23 0.2(11) . . . . ?
N1 C11 C10 C5 1.2(9) . . . . ?
N1 C11 C12 N2 -5.8(8) . . . . ?
N1 C11 C12 C13 174.9(7) . . . . ?
N1 C3 C4 C5 -0.2(10) . . . . ?
C37 N5 C36 O1 -3.5(18) . . . . ?
C37 N5 C36 N4 178.3(10) . . . . ?
C37 C38 C39 C40 4(3) . . . . ?
C37 C42 C41 C40 1(3) . . . . ?
C1 C30 C31 C32 179.2(7) . . . . ?
N4 C33 C34 C35 -180.0(6) . . . . ?
C14 C13 C12 N2 -0.3(11) . . . . ?
C14 C13 C12 C11 178.9(7) . . . . ?
C14 C19 C20 N2 1.2(11) . . . . ?
C14 C19 C20 C21 179.4(7) . . . . ?
C11 N1 C3 C4 -3.0(9) . . . . ?
C13 C14 C19 C20 0.1(11) . . . . ?
C13 C14 C15 C16 179.5(11) . . . . ?
C13 C14 C15 C17 59.7(12) . . . . ?
C13 C14 C15 C18 -56.8(12) . . . . ?
C13 C14 C15 C16A 133(2) . . . . ?
C13 C14 C15 C17A 10(2) . . . . ?
C13 C14 C15 C18A -113(2) . . . . ?
C35 C30 C31 C32 0.4(11) . . . . ?
C6 C5 C10 C11 172.4(6) . . . . ?
C6 C5 C4 C3 -173.0(6) . . . . ?
C32 C33 C34 C35 -0.4(11) . . . . ?
C19 C14 C13 C12 -0.6(11) . . . . ?
C19 C14 C15 C16 -2.0(13) . . . . ?
C19 C14 C15 C17 -121.8(11) . . . . ?
C19 C14 C15 C18 121.7(10) . . . . ?
C19 C14 C15 C16A -49(2) . . . . ?
C19 C14 C15 C17A -171(2) . . . . ?
C19 C14 C15 C18A 66(2) . . . . ?
C21 N3 C29 C28 -2.7(10) . . . . ?
C33 N4 C36 O1 -0.8(15) . . . . ?
C33 N4 C36 N5 177.5(8) . . . . ?
C33 C32 C31 C30 0.4(12) . . . . ?
C10 C11 C12 N2 172.7(6) . . . . ?
C10 C11 C12 C13 -6.6(11) . . . . ?
C10 C5 C4 C3 3.8(9) . . . . ?
C29 N3 C21 C22 2.9(9) . . . . ?
C29 N3 C21 C20 -177.2(6) . . . . ?
C29 C28 C23 C22 1.9(11) . . . . ?
C29 C28 C23 C24 -179.0(7) . . . . ?
C34 C35 C30 C1 179.9(6) . . . . ?
C34 C35 C30 C31 -1.2(10) . . . . ?
C28 C23 C22 C21 -1.7(11) . . . . ?
C28 C23 C24 C25 -129.1(17) . . . . ?
C28 C23 C24 C26 112.7(18) . . . . ?
C28 C23 C24 C27 -7(2) . . . . ?
C28 C23 C24 C25A -178.0(14) . . . . ?
C28 C23 C24 C26A 62.5(14) . . . . ?
C28 C23 C24 C27A -57.1(14) . . . . ?
C30 C35 C34 C33 1.2(10) . . . . ?
C7 C6 C5 C10 127.0(7) . . . . ?
C7 C6 C5 C4 -56.3(8) . . . . ?
C3 N1 C11 C10 2.4(9) . . . . ?
C3 N1 C11 C12 -179.0(5) . . . . ?
C9 C6 C5 C10 8.4(9) . . . . ?
C9 C6 C5 C4 -175.0(6) . . . . ?
C36 N5 C37 C38 -26.9(19) . . . . ?
C36 N5 C37 C42 155.3(12) . . . . ?
C36 N4 C33 C32 -12.3(13) . . . . ?
C36 N4 C33 C34 167.2(7) . . . . ?
C8 C6 C5 C10 -113.0(7) . . . . ?
C8 C6 C5 C4 63.7(8) . . . . ?
C4 C5 C10 C11 -4.3(9) . . . . ?
C31 C32 C33 N4 179.1(7) . . . . ?
C31 C32 C33 C34 -0.3(11) . . . . ?
C12 N2 C20 C19 -2.2(10) . . . . ?
C12 N2 C20 C21 179.4(6) . . . . ?
C12 C11 C10 C5 -177.2(6) . . . . ?
C22 C21 C20 N2 179.5(6) . . . . ?
C22 C21 C20 C19 1.3(12) . . . . ?
C22 C23 C24 C25 50.0(18) . . . . ?
C22 C23 C24 C26 -68.3(19) . . . . ?
C22 C23 C24 C27 171.8(19) . . . . ?
C22 C23 C24 C25A 1.0(16) . . . . ?
C22 C23 C24 C26A -118.5(13) . . . . ?
C22 C23 C24 C27A 121.9(14) . . . . ?
C20 N2 C12 C11 -177.6(6) . . . . ?
C20 N2 C12 C13 1.8(10) . . . . ?
C20 C21 C22 C23 179.4(7) . . . . ?
C38 C37 C42 C41 0(2) . . . . ?
C38 C39 C40 C41 -2(3) . . . . ?
C39 C40 C41 C42 0(3) . . . . ?
C42 C37 C38 C39 -2(2) . . . . ?
O3 S1 C43 F2 -54(2) . . . . ?
O3 S1 C43 F3 177.6(19) . . . . ?
O3 S1 C43 F1 67.4(18) . . . . ?
O2 S1 C43 F2 180(2) . . . . ?
O2 S1 C43 F3 52(2) . . . . ?
O2 S1 C43 F1 -58(2) . . . . ?
O4 S1 C43 F2 60(2) . . . . ?
O4 S1 C43 F3 -68(2) . . . . ?
O4 S1 C43 F1 -178.5(18) . . . . ?
C15 C14 C13 C12 178.0(7) . . . . ?
C15 C14 C19 C20 -178.4(7) . . . . ?
C24 C23 C22 C21 179.2(7) . . . . ?

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1028592'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_audit_creation_date             2015-03-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        3bMeCN
_chemical_formula_moiety         'C42 H45 Cl N5 O Pt, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C45 H48 Cl F3 N6 O4 Pt S'
_chemical_formula_weight         1056.49
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3112(8)
_cell_length_b                   14.7141(7)
_cell_length_c                   20.9907(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4570(10)
_cell_angle_gamma                90.00
_cell_volume                     4400.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7438
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.12
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  0.8500
_exptl_absorpt_correction_T_min  0.4223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PROCESS-AUTO (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6451
_reflns_number_total             7438
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.858
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0997P)²+7.6215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.032) H5(0.031) H31(0.041) H32(0.038) H34(0.031) H35(0.036)
 H38(0.031) H42(0.039) H40(0.042) H39(0.035) H3(0.039) H4A(0.04) H10(0.035)
 H8A(0.11) H8B(0.11) H8C(0.11) H7A(0.116) H7B(0.116) H7C(0.116) H9A(0.099)
 H9B(0.099) H9C(0.099) H13(0.03) H19(0.03) H16A(0.062) H16B(0.062) H16C(0.062)
 H17A(0.056) H17B(0.056) H17C(0.056) H18A(0.045) H18B(0.045) H18C(0.045)
 H22(0.035) H28(0.034) H29(0.03) H26A(0.064) H26B(0.064) H26C(0.064)
 H25A(0.056) H25B(0.056) H25C(0.056) H27A(0.059) H27B(0.059) H27C(0.059)
 H45A(0.305) H45B(0.305) H45C(0.305)
 Fixed X: H4(1.6034) H5(1.748) H31(1.3007) H32(1.461) H34(1.4841) H35(1.3247)
 H38(1.9092) H42(2.0516) H40(1.9119) H39(1.7701) H3(1.1083) H4A(1.0842)
 H10(0.8123) H8A(1.0057) H8B(1.0055) H8C(1.0736) H7A(0.9007) H7B(1.0111)
 H7C(0.9432) H9A(0.791) H9B(0.8373) H9C(0.8346) H13(0.6954) H19(0.651)
 H16A(0.5894) H16B(0.5759) H16C(0.4861) H17A(0.5156) H17B(0.5508) H17C(0.4482)
 H18A(0.4956) H18B(0.4283) H18C(0.5176) H22(0.7354) H28(0.9886) H29(1.0544)
 H26A(0.6927) H26B(0.7074) H26C(0.7747) H25A(0.7059) H25B(0.7979) H25C(0.7229)
 H27A(0.9156) H27B(0.8501) H27C(0.9251) H45A(0.752) H45B(0.8624) H45C(0.7941)
 Fixed Y: H4(0.2252) H5(0.2484) H31(0.1903) H32(0.171) H34(0.4292) H35(0.4499)
 H38(0.2475) H42(0.2941) H40(0.4681) H39(0.421) H3(0.1807) H4A(0.0512)
 H10(0.1179) H8A(0.0497) H8B(-0.059) H8C(-0.0069) H7A(-0.0984) H7B(-0.0946)
 H7C(-0.1478) H9A(-0.0115) H9B(-0.0637) H9C(0.045) H13(0.2169) H19(0.4444)
 H16A(0.3) H16B(0.4062) H16C(0.3416) H17A(0.2208) H17B(0.186) H17C(0.229)
 H18A(0.3852) H18B(0.3933) H18C(0.4585) H22(0.5466) H28(0.6165) H29(0.4975)
 H26A(0.5946) H26B(0.6812) H26C(0.5947) H25A(0.6963) H25B(0.7572) H25C(0.7833)
 H27A(0.6963) H27B(0.7836) H27C(0.7567) H45A(0.2306) H45B(0.2314) H45C(0.2972)
 Fixed Z: H4(0.1182) H5(0.1337) H31(0.0597) H32(0.0814) H34(0.1489)
 H35(0.1213) H38(0.1445) H42(0.1981) H40(0.3034) H39(0.2506) H3(-0.023) H4A(-
 0.0836) H10(-0.123) H8A(-0.229) H8B(-0.2315) H8C(-0.1787) H7A(-0.0876) H7B(-
 0.0941) H7C(-0.1464) H9A(-0.1682) H9B(-0.2242) H9C(-0.2233) H13(-0.0978)
 H19(0.0061) H16A(-0.1706) H16B(-0.158) H16C(-0.1704) H17A(-0.0211) H17B(-
 0.087) H17C(-0.0862) H18A(-0.0013) H18B(-0.0664) H18C(-0.0542) H22(0.078)
 H28(0.1631) H29(0.1109) H26A(0.1817) H26B(0.2276) H26C(0.2392) H25A(0.0854)
 H25B(0.0819) H25C(0.1307) H27A(0.2338) H27B(0.2201) H27C(0.1714) H45A(-0.2547)
 H45B(-0.2614) H45C(-0.305)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.977294(17) 0.337421(16) 0.022373(12) 0.02329(14) Uani 1 d . . .
Cl1 Cl 2.10094(14) 0.42258(15) 0.29419(11) 0.0491(5) Uani 1 d . . .
N4 N 1.5856(4) 0.2802(4) 0.1283(3) 0.0267(13) Uani 1 d . . .
H4 H 1.6034 0.2252 0.1182 0.032 Uiso 1 calc . . R
N5 N 1.7433(4) 0.2988(4) 0.1556(3) 0.0262(13) Uani 1 d . . .
H5 H 1.7480 0.2484 0.1337 0.031 Uiso 1 calc . . R
C1 C 1.1138(6) 0.3379(4) 0.0514(4) 0.0290(17) Uani 1 d . . .
C2 C 1.1965(6) 0.3336(4) 0.0691(4) 0.0287(16) Uani 1 d . . .
C30 C 1.2928(6) 0.3234(5) 0.0877(4) 0.0293(16) Uani 1 d . . .
C31 C 1.3377(5) 0.2397(5) 0.0769(4) 0.0342(17) Uani 1 d . . .
H31 H 1.3007 0.1903 0.0597 0.041 Uiso 1 calc . . R
C32 C 1.4330(5) 0.2274(5) 0.0906(4) 0.0318(16) Uani 1 d . . .
H32 H 1.4610 0.1710 0.0814 0.038 Uiso 1 calc . . R
C33 C 1.4888(5) 0.2987(5) 0.1180(4) 0.0282(15) Uani 1 d . . .
C34 C 1.4474(5) 0.3808(5) 0.1299(3) 0.0260(15) Uani 1 d . . .
H34 H 1.4841 0.4292 0.1489 0.031 Uiso 1 calc . . R
C35 C 1.3516(5) 0.3923(5) 0.1140(4) 0.0303(16) Uani 1 d . . .
H35 H 1.3247 0.4499 0.1213 0.036 Uiso 1 calc . . R
C36 C 1.6565(5) 0.3390(4) 0.1526(4) 0.0278(16) Uani 1 d . . .
C37 C 1.8252(5) 0.3307(4) 0.1904(4) 0.0238(15) Uani 1 d . . .
C38 C 1.9094(5) 0.2931(5) 0.1766(3) 0.0255(14) Uani 1 d . . .
H38 H 1.9092 0.2475 0.1445 0.031 Uiso 1 calc . . R
C42 C 1.9944(5) 0.3204(5) 0.2085(4) 0.0326(17) Uani 1 d . . .
H42 H 2.0516 0.2941 0.1981 0.039 Uiso 1 calc . . R
C41 C 1.9948(5) 0.3853(5) 0.2550(4) 0.0327(17) Uani 1 d . . .
C40 C 1.9112(6) 0.4232(5) 0.2708(4) 0.0353(17) Uani 1 d . . .
H40 H 1.9119 0.4681 0.3034 0.042 Uiso 1 calc . . R
C39 C 1.8272(5) 0.3956(4) 0.2391(4) 0.0288(15) Uani 1 d . . .
H39 H 1.7701 0.4210 0.2506 0.035 Uiso 1 calc . . R
N1 N 0.9724(4) 0.2222(4) -0.0302(3) 0.0297(13) Uani 1 d . . .
N2 N 0.8422(5) 0.3351(3) -0.0073(3) 0.0242(13) Uani 1 d . . .
N3 N 0.9348(4) 0.4508(4) 0.0658(3) 0.0244(12) Uani 1 d . . .
O2 O 1.6305(4) 0.0905(3) 0.1120(3) 0.0461(14) Uani 1 d . . .
C3 C 1.0470(6) 0.1665(5) -0.0417(4) 0.0322(17) Uani 1 d . . .
H3 H 1.1083 0.1807 -0.0230 0.039 Uiso 1 calc . . R
C4 C 1.0332(5) 0.0916(5) -0.0796(4) 0.0330(16) Uani 1 d . . .
H4A H 1.0842 0.0512 -0.0836 0.040 Uiso 1 calc . . R
C5 C 0.9464(5) 0.0727(5) -0.1128(4) 0.0325(16) Uani 1 d . . .
C10 C 0.8726(5) 0.1290(5) -0.1015(4) 0.0294(15) Uani 1 d . . .
H10 H 0.8123 0.1179 -0.1230 0.035 Uiso 1 calc . . R
C11 C 0.8852(5) 0.2031(5) -0.0584(4) 0.0286(15) Uani 1 d . . .
C6 C 0.9352(5) -0.0081(5) -0.1574(4) 0.0360(18) Uani 1 d . . .
C8 C 1.0119(7) -0.0059(9) -0.2032(5) 0.073(4) Uani 1 d . . .
H8A H 1.0057 0.0497 -0.2290 0.110 Uiso 1 calc . . R
H8B H 1.0055 -0.0590 -0.2315 0.110 Uiso 1 calc . . R
H8C H 1.0736 -0.0069 -0.1787 0.110 Uiso 1 calc . . R
C7 C 0.9488(10) -0.0950(6) -0.1178(6) 0.078(4) Uani 1 d . . .
H7A H 0.9007 -0.0984 -0.0876 0.116 Uiso 1 calc . . R
H7B H 1.0111 -0.0946 -0.0941 0.116 Uiso 1 calc . . R
H7C H 0.9432 -0.1478 -0.1464 0.116 Uiso 1 calc . . R
C9 C 0.8413(7) -0.0097(7) -0.1967(6) 0.066(3) Uani 1 d . . .
H9A H 0.7910 -0.0115 -0.1682 0.099 Uiso 1 calc . . R
H9B H 0.8373 -0.0637 -0.2242 0.099 Uiso 1 calc . . R
H9C H 0.8346 0.0450 -0.2233 0.099 Uiso 1 calc . . R
C12 C 0.8112(5) 0.2665(4) -0.0470(3) 0.0267(15) Uani 1 d . . .
C13 C 0.7182(4) 0.2638(4) -0.0693(3) 0.0247(14) Uani 1 d . . .
H13 H 0.6954 0.2169 -0.0978 0.030 Uiso 1 calc . . R
C14 C 0.6565(5) 0.3308(4) -0.0501(3) 0.0230(15) Uani 1 d . . .
C19 C 0.6917(5) 0.3994(4) -0.0082(3) 0.0252(14) Uani 1 d . . .
H19 H 0.6510 0.4444 0.0061 0.030 Uiso 1 calc . . R
C20 C 0.7870(4) 0.4006(4) 0.0120(3) 0.0245(14) Uani 1 d . . .
C15 C 0.5537(5) 0.3270(4) -0.0788(4) 0.0264(16) Uani 1 d . . .
C16 C 0.5510(7) 0.3453(5) -0.1510(4) 0.042(2) Uani 1 d . . .
H16A H 0.5894 0.3000 -0.1706 0.062 Uiso 1 calc . . R
H16B H 0.5759 0.4062 -0.1580 0.062 Uiso 1 calc . . R
H16C H 0.4861 0.3416 -0.1704 0.062 Uiso 1 calc . . R
C17 C 0.5134(5) 0.2321(5) -0.0672(4) 0.0373(18) Uani 1 d . . .
H17A H 0.5156 0.2208 -0.0211 0.056 Uiso 1 calc . . R
H17B H 0.5508 0.1860 -0.0870 0.056 Uiso 1 calc . . R
H17C H 0.4482 0.2290 -0.0862 0.056 Uiso 1 calc . . R
C18 C 0.4933(5) 0.3974(5) -0.0473(4) 0.0302(16) Uani 1 d . . .
H18A H 0.4956 0.3852 -0.0013 0.045 Uiso 1 calc . . R
H18B H 0.4283 0.3933 -0.0664 0.045 Uiso 1 calc . . R
H18C H 0.5176 0.4585 -0.0542 0.045 Uiso 1 calc . . R
C21 C 0.8409(4) 0.4668(4) 0.0565(3) 0.0211(13) Uani 1 d . . .
C22 C 0.8011(5) 0.5371(5) 0.0860(4) 0.0288(16) Uani 1 d . . .
H22 H 0.7354 0.5466 0.0780 0.035 Uiso 1 calc . . R
C23 C 0.8536(5) 0.5959(4) 0.1278(3) 0.0287(15) Uani 1 d . . .
C28 C 0.9491(5) 0.5785(4) 0.1357(3) 0.0286(15) Uani 1 d . . .
H28 H 0.9886 0.6165 0.1631 0.034 Uiso 1 calc . . R
C29 C 0.9885(5) 0.5071(4) 0.1047(3) 0.0246(14) Uani 1 d . . .
H29 H 1.0544 0.4975 0.1109 0.030 Uiso 1 calc . . R
C24 C 0.8066(6) 0.6730(5) 0.1622(5) 0.038(2) Uani 1 d . . .
C26 C 0.7393(6) 0.6322(6) 0.2067(4) 0.0424(19) Uani 1 d . . .
H26A H 0.6927 0.5946 0.1817 0.064 Uiso 1 calc . . R
H26B H 0.7074 0.6812 0.2276 0.064 Uiso 1 calc . . R
H26C H 0.7747 0.5947 0.2392 0.064 Uiso 1 calc . . R
C25 C 0.7535(5) 0.7329(5) 0.1103(4) 0.0373(19) Uani 1 d . . .
H25A H 0.7059 0.6963 0.0854 0.056 Uiso 1 calc . . R
H25B H 0.7979 0.7572 0.0819 0.056 Uiso 1 calc . . R
H25C H 0.7229 0.7833 0.1307 0.056 Uiso 1 calc . . R
C27 C 0.8812(5) 0.7329(5) 0.2004(4) 0.0394(19) Uani 1 d . . .
H27A H 0.9156 0.6963 0.2338 0.059 Uiso 1 calc . . R
H27B H 0.8501 0.7836 0.2201 0.059 Uiso 1 calc . . R
H27C H 0.9251 0.7567 0.1714 0.059 Uiso 1 calc . . R
S1 S 1.71930(13) 0.05877(12) 0.09258(9) 0.0324(4) Uani 1 d . . .
O1 O 1.6415(3) 0.4171(3) 0.1686(3) 0.0367(13) Uani 1 d . . .
O3 O 1.7810(4) 0.1309(4) 0.0783(3) 0.0465(14) Uani 1 d . . .
O4 O 1.7617(4) -0.0144(4) 0.1298(3) 0.0452(14) Uani 1 d . . .
F1 F 1.6256(4) -0.0616(4) 0.0210(3) 0.0673(17) Uani 1 d . . .
F3 F 1.7631(4) -0.0315(4) -0.0084(3) 0.0634(16) Uani 1 d . . .
F2 F 1.6512(5) 0.0625(4) -0.0279(3) 0.076(2) Uani 1 d . . .
C43 C 1.6879(6) 0.0047(5) 0.0155(4) 0.0383(18) Uani 1 d . . .
N6 N 0.8143(9) 0.3933(12) -0.1673(6) 0.116(5) Uani 1 d . . .
C44 C 0.8186(16) 0.3413(14) -0.2124(10) 0.129(8) Uani 1 d . . .
C45 C 0.806(2) 0.2688(17) -0.2627(12) 0.204(13) Uani 1 d . . .
H45A H 0.7520 0.2306 -0.2547 0.305 Uiso 1 calc . . GR
H45B H 0.8624 0.2314 -0.2614 0.305 Uiso 1 calc . . GR
H45C H 0.7941 0.2972 -0.3050 0.305 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.990(8) . ?
Pt1 N1 2.020(6) . ?
Pt1 N2 1.974(6) . ?
Pt1 N3 2.021(6) . ?
Cl1 C41 1.746(7) . ?
N4 H4 0.8800 . ?
N4 C33 1.409(8) . ?
N4 C36 1.393(8) . ?
N5 H5 0.8800 . ?
N5 C36 1.372(9) . ?
N5 C37 1.401(8) . ?
C1 C2 1.208(11) . ?
C2 C30 1.405(11) . ?
C30 C31 1.416(10) . ?
C30 C35 1.396(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(9) . ?
C33 C34 1.379(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(9) . ?
C35 H35 0.9500 . ?
C36 O1 1.222(8) . ?
C37 C38 1.381(10) . ?
C37 C39 1.398(10) . ?
C38 H38 0.9500 . ?
C38 C42 1.391(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.365(11) . ?
C41 C40 1.389(11) . ?
C40 H40 0.9500 . ?
C40 C39 1.378(10) . ?
C39 H39 0.9500 . ?
N1 C3 1.385(9) . ?
N1 C11 1.360(8) . ?
N2 C12 1.356(8) . ?
N2 C20 1.334(9) . ?
N3 C21 1.360(8) . ?
N3 C29 1.351(8) . ?
O2 S1 1.449(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(10) . ?
C4 H4A 0.9500 . ?
C4 C5 1.393(10) . ?
C5 C10 1.381(10) . ?
C5 C6 1.512(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.417(10) . ?
C11 C12 1.448(10) . ?
C6 C8 1.527(13) . ?
C6 C7 1.526(13) . ?
C6 C9 1.510(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 C13 1.369(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(9) . ?
C14 C19 1.400(9) . ?
C14 C15 1.537(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(9) . ?
C20 C21 1.509(9) . ?
C15 C16 1.536(12) . ?
C15 C17 1.539(10) . ?
C15 C18 1.538(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.359(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(9) . ?
C23 C28 1.384(10) . ?
C23 C24 1.534(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(10) . ?
C29 H29 0.9500 . ?
C24 C26 1.526(13) . ?
C24 C25 1.544(10) . ?
C24 C27 1.546(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
S1 O3 1.430(6) . ?
S1 O4 1.432(6) . ?
S1 C43 1.820(8) . ?
F1 C43 1.334(9) . ?
F3 C43 1.341(10) . ?
F2 C43 1.319(9) . ?
N6 C44 1.22(2) . ?
C44 C45 1.50(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N1 98.7(2) . . ?
C1 Pt1 N3 100.8(2) . . ?
N1 Pt1 N3 160.4(2) . . ?
N2 Pt1 C1 179.0(3) . . ?
N2 Pt1 N1 80.3(2) . . ?
N2 Pt1 N3 80.2(2) . . ?
C33 N4 H4 116.3 . . ?
C36 N4 H4 116.3 . . ?
C36 N4 C33 127.4(6) . . ?
C36 N5 H5 117.0 . . ?
C36 N5 C37 126.1(6) . . ?
C37 N5 H5 117.0 . . ?
C2 C1 Pt1 176.8(6) . . ?
C1 C2 C30 176.5(7) . . ?
C2 C30 C31 119.7(6) . . ?
C35 C30 C2 124.8(7) . . ?
C35 C30 C31 115.4(7) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.3(6) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(6) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 N4 115.5(6) . . ?
C34 C33 N4 125.1(6) . . ?
C34 C33 C32 119.4(6) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 H35 118.3 . . ?
C34 C35 C30 123.4(6) . . ?
C34 C35 H35 118.3 . . ?
N5 C36 N4 111.9(5) . . ?
O1 C36 N4 123.0(6) . . ?
O1 C36 N5 125.1(6) . . ?
C38 C37 N5 117.4(6) . . ?
C38 C37 C39 118.0(6) . . ?
C39 C37 N5 124.6(6) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C42 121.6(7) . . ?
C42 C38 H38 119.2 . . ?
C38 C42 H42 120.3 . . ?
C41 C42 C38 119.3(7) . . ?
C41 C42 H42 120.3 . . ?
C42 C41 Cl1 120.1(6) . . ?
C42 C41 C40 120.5(6) . . ?
C40 C41 Cl1 119.5(6) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.9(7) . . ?
C39 C40 H40 120.1 . . ?
C37 C39 H39 119.6 . . ?
C40 C39 C37 120.7(7) . . ?
C40 C39 H39 119.6 . . ?
C3 N1 Pt1 127.2(5) . . ?
C11 N1 Pt1 113.2(4) . . ?
C11 N1 C3 119.4(6) . . ?
C12 N2 Pt1 117.4(5) . . ?
C20 N2 Pt1 118.8(4) . . ?
C20 N2 C12 123.7(6) . . ?
C21 N3 Pt1 114.4(4) . . ?
C29 N3 Pt1 126.9(4) . . ?
C29 N3 C21 118.5(6) . . ?
N1 C3 H3 119.7 . . ?
C4 C3 N1 120.7(7) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4A 119.2 . . ?
C3 C4 C5 121.7(7) . . ?
C5 C4 H4A 119.2 . . ?
C4 C5 C6 120.2(7) . . ?
C10 C5 C4 117.1(7) . . ?
C10 C5 C6 122.7(6) . . ?
C5 C10 H10 119.4 . . ?
C5 C10 C11 121.2(6) . . ?
C11 C10 H10 119.4 . . ?
N1 C11 C10 119.6(6) . . ?
N1 C11 C12 116.7(6) . . ?
C10 C11 C12 123.4(6) . . ?
C5 C6 C8 109.4(7) . . ?
C5 C6 C7 108.8(7) . . ?
C7 C6 C8 107.4(9) . . ?
C9 C6 C5 112.8(6) . . ?
C9 C6 C8 108.1(7) . . ?
C9 C6 C7 110.2(8) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C12 C11 112.3(6) . . ?
N2 C12 C13 118.8(6) . . ?
C13 C12 C11 128.8(6) . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(6) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 117.7(6) . . ?
C19 C14 C13 119.1(6) . . ?
C19 C14 C15 123.1(6) . . ?
C14 C19 H19 120.5 . . ?
C20 C19 C14 119.0(6) . . ?
C20 C19 H19 120.5 . . ?
N2 C20 C19 119.4(6) . . ?
N2 C20 C21 111.8(5) . . ?
C19 C20 C21 128.8(6) . . ?
C14 C15 C17 109.2(6) . . ?
C14 C15 C18 111.3(5) . . ?
C16 C15 C14 108.3(6) . . ?
C16 C15 C17 110.0(6) . . ?
C16 C15 C18 110.1(6) . . ?
C18 C15 C17 108.0(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C21 C20 114.7(5) . . ?
C22 C21 N3 121.2(6) . . ?
C22 C21 C20 124.1(5) . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.2(6) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 121.3(6) . . ?
C28 C23 C22 115.2(6) . . ?
C28 C23 C24 123.5(6) . . ?
C23 C28 H28 119.1 . . ?
C29 C28 C23 121.7(6) . . ?
C29 C28 H28 119.1 . . ?
N3 C29 C28 121.1(6) . . ?
N3 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C23 C24 C25 107.4(7) . . ?
C23 C24 C27 110.7(7) . . ?
C26 C24 C23 109.1(6) . . ?
C26 C24 C25 111.0(7) . . ?
C26 C24 C27 110.6(7) . . ?
C25 C24 C27 108.0(6) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 S1 C43 104.0(4) . . ?
O3 S1 O2 113.3(3) . . ?
O3 S1 O4 115.7(4) . . ?
O3 S1 C43 104.1(4) . . ?
O4 S1 O2 115.2(4) . . ?
O4 S1 C43 102.3(3) . . ?
F1 C43 S1 110.7(6) . . ?
F1 C43 F3 108.0(6) . . ?
F3 C43 S1 111.6(5) . . ?
F2 C43 S1 112.3(5) . . ?
F2 C43 F1 107.8(7) . . ?
F2 C43 F3 106.2(8) . . ?
N6 C44 C45 168(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 C1 C2 C30 31(26) . . . . ?
Pt1 N1 C3 C4 -178.4(6) . . . . ?
Pt1 N1 C11 C10 174.3(6) . . . . ?
Pt1 N1 C11 C12 0.1(8) . . . . ?
Pt1 N2 C12 C11 2.7(8) . . . . ?
Pt1 N2 C12 C13 -178.9(5) . . . . ?
Pt1 N2 C20 C19 -179.6(5) . . . . ?
Pt1 N2 C20 C21 -1.3(8) . . . . ?
Pt1 N3 C21 C20 -3.9(7) . . . . ?
Pt1 N3 C21 C22 175.7(5) . . . . ?
Pt1 N3 C29 C28 -174.5(5) . . . . ?
Cl1 C41 C40 C39 178.6(6) . . . . ?
N4 C33 C34 C35 176.0(7) . . . . ?
N5 C37 C38 C42 179.9(6) . . . . ?
N5 C37 C39 C40 -179.8(7) . . . . ?
C1 Pt1 N1 C3 -2.1(7) . . . . ?
C1 Pt1 N1 C11 -178.9(5) . . . . ?
C1 Pt1 N2 C12 1(17) . . . . ?
C1 Pt1 N2 C20 -179(100) . . . . ?
C1 Pt1 N3 C21 -177.5(5) . . . . ?
C1 Pt1 N3 C29 -1.5(6) . . . . ?
C1 C2 C30 C31 -9(15) . . . . ?
C1 C2 C30 C35 167(14) . . . . ?
C2 C30 C31 C32 175.9(8) . . . . ?
C2 C30 C35 C34 -177.7(8) . . . . ?
C30 C31 C32 C33 2.0(13) . . . . ?
C31 C30 C35 C34 -1.1(11) . . . . ?
C31 C32 C33 N4 -178.2(7) . . . . ?
C31 C32 C33 C34 -1.1(12) . . . . ?
C32 C33 C34 C35 -0.8(11) . . . . ?
C33 N4 C36 N5 -179.3(7) . . . . ?
C33 N4 C36 O1 0.2(13) . . . . ?
C33 C34 C35 C30 1.9(11) . . . . ?
C35 C30 C31 C32 -0.9(12) . . . . ?
C36 N4 C33 C32 177.8(7) . . . . ?
C36 N4 C33 C34 0.9(12) . . . . ?
C36 N5 C37 C38 -165.9(7) . . . . ?
C36 N5 C37 C39 16.0(11) . . . . ?
C37 N5 C36 N4 -164.6(6) . . . . ?
C37 N5 C36 O1 16.0(13) . . . . ?
C37 C38 C42 C41 0.5(11) . . . . ?
C38 C37 C39 C40 2.1(10) . . . . ?
C38 C42 C41 Cl1 -178.4(5) . . . . ?
C38 C42 C41 C40 0.7(11) . . . . ?
C42 C41 C40 C39 -0.5(11) . . . . ?
C41 C40 C39 C37 -1.0(11) . . . . ?
C39 C37 C38 C42 -1.9(10) . . . . ?
N1 Pt1 C1 C2 -34(13) . . . . ?
N1 Pt1 N2 C12 -2.1(5) . . . . ?
N1 Pt1 N2 C20 178.6(6) . . . . ?
N1 Pt1 N3 C21 0.1(10) . . . . ?
N1 Pt1 N3 C29 176.1(6) . . . . ?
N1 C3 C4 C5 6.0(13) . . . . ?
N1 C11 C12 N2 -1.8(9) . . . . ?
N1 C11 C12 C13 180.0(7) . . . . ?
N2 Pt1 C1 C2 -37(26) . . . . ?
N2 Pt1 N1 C3 177.8(7) . . . . ?
N2 Pt1 N1 C11 1.0(5) . . . . ?
N2 Pt1 N3 C21 2.5(5) . . . . ?
N2 Pt1 N3 C29 178.5(6) . . . . ?
N2 C12 C13 C14 -1.0(10) . . . . ?
N2 C20 C21 N3 3.4(8) . . . . ?
N2 C20 C21 C22 -176.2(7) . . . . ?
N3 Pt1 C1 C2 145(13) . . . . ?
N3 Pt1 N1 C3 -179.7(6) . . . . ?
N3 Pt1 N1 C11 3.5(10) . . . . ?
N3 Pt1 N2 C12 178.7(5) . . . . ?
N3 Pt1 N2 C20 -0.6(5) . . . . ?
N3 C21 C22 C23 -0.7(11) . . . . ?
O2 S1 C43 F1 -57.6(6) . . . . ?
O2 S1 C43 F3 -177.9(5) . . . . ?
O2 S1 C43 F2 63.0(7) . . . . ?
C3 N1 C11 C10 -2.9(11) . . . . ?
C3 N1 C11 C12 -177.0(7) . . . . ?
C3 C4 C5 C10 -5.3(12) . . . . ?
C3 C4 C5 C6 176.6(8) . . . . ?
C4 C5 C10 C11 0.6(12) . . . . ?
C4 C5 C6 C8 -50.7(10) . . . . ?
C4 C5 C6 C7 66.4(11) . . . . ?
C4 C5 C6 C9 -171.1(8) . . . . ?
C5 C10 C11 N1 3.5(12) . . . . ?
C5 C10 C11 C12 177.2(7) . . . . ?
C10 C5 C6 C8 131.2(9) . . . . ?
C10 C5 C6 C7 -111.7(10) . . . . ?
C10 C5 C6 C9 10.8(12) . . . . ?
C10 C11 C12 N2 -175.7(7) . . . . ?
C10 C11 C12 C13 6.1(13) . . . . ?
C11 N1 C3 C4 -1.7(12) . . . . ?
C11 C12 C13 C14 177.2(7) . . . . ?
C6 C5 C10 C11 178.7(7) . . . . ?
C12 N2 C20 C19 1.1(11) . . . . ?
C12 N2 C20 C21 179.5(6) . . . . ?
C12 C13 C14 C19 0.1(11) . . . . ?
C12 C13 C14 C15 177.4(6) . . . . ?
C13 C14 C19 C20 1.4(10) . . . . ?
C13 C14 C15 C16 -65.4(8) . . . . ?
C13 C14 C15 C17 54.3(9) . . . . ?
C13 C14 C15 C18 173.4(7) . . . . ?
C14 C19 C20 N2 -2.0(10) . . . . ?
C14 C19 C20 C21 180.0(7) . . . . ?
C19 C14 C15 C16 111.7(7) . . . . ?
C19 C14 C15 C17 -128.5(7) . . . . ?
C19 C14 C15 C18 -9.4(10) . . . . ?
C19 C20 C21 N3 -178.5(7) . . . . ?
C19 C20 C21 C22 2.0(12) . . . . ?
C20 N2 C12 C11 -178.0(7) . . . . ?
C20 N2 C12 C13 0.4(10) . . . . ?
C20 C21 C22 C23 178.8(7) . . . . ?
C15 C14 C19 C20 -175.7(7) . . . . ?
C21 N3 C29 C28 1.3(10) . . . . ?
C21 C22 C23 C28 1.4(11) . . . . ?
C21 C22 C23 C24 -178.1(7) . . . . ?
C22 C23 C28 C29 -0.7(11) . . . . ?
C22 C23 C24 C26 63.4(9) . . . . ?
C22 C23 C24 C25 -57.0(10) . . . . ?
C22 C23 C24 C27 -174.7(7) . . . . ?
C23 C28 C29 N3 -0.6(11) . . . . ?
C28 C23 C24 C26 -116.1(8) . . . . ?
C28 C23 C24 C25 123.5(8) . . . . ?
C28 C23 C24 C27 5.8(11) . . . . ?
C29 N3 C21 C20 179.8(6) . . . . ?
C29 N3 C21 C22 -0.7(10) . . . . ?
C24 C23 C28 C29 178.7(7) . . . . ?
O3 S1 C43 F1 -176.5(6) . . . . ?
O3 S1 C43 F3 63.2(6) . . . . ?
O3 S1 C43 F2 -55.9(7) . . . . ?
O4 S1 C43 F1 62.6(6) . . . . ?
O4 S1 C43 F3 -57.7(6) . . . . ?
O4 S1 C43 F2 -176.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
