# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_btmizuoh
_database_code_depnum_ccdc_archive 'CCDC 2101050'
loop_
_audit_author_name
_audit_author_address
'Chenxia Du'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 N3 O P Pt S, C H2 Cl2, C H4 O'
_chemical_formula_sum            'C40 H32 Cl2 N3 O2 P Pt S'
_chemical_formula_weight         915.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   11.946(6)
_cell_length_b                   12.473(3)
_cell_length_c                   12.753(4)
_cell_angle_alpha                89.885(9)
_cell_angle_beta                 78.801(14)
_cell_angle_gamma                72.895(15)
_cell_volume                     1778.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5540
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.1390
_cell_measurement_theta_min      1.6980
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.484
_exptl_absorpt_coefficient_mu    4.240
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30444
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0504110000
_diffrn_orient_matrix_UB_12      0.0498539000
_diffrn_orient_matrix_UB_13      0.0249667000
_diffrn_orient_matrix_UB_21      0.0387204000
_diffrn_orient_matrix_UB_22      0.0272489000
_diffrn_orient_matrix_UB_23      -0.0398243000
_diffrn_orient_matrix_UB_31      -0.0263283000
_diffrn_orient_matrix_UB_32      -0.0075433000
_diffrn_orient_matrix_UB_33      -0.0355783000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6976
_reflns_number_total             7355
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+1.1461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_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 0.43092(2) 0.52329(2) 0.29823(2) 0.01142(6) Uani 1 1 d . . . . .
S1 S 0.65467(8) 0.21221(7) 0.42087(7) 0.02076(18) Uani 1 1 d . . . . .
P1 P 0.18013(8) 0.58457(7) 0.21406(7) 0.01276(17) Uani 1 1 d . . . . .
O1 O 0.2894(2) 0.4916(2) 0.2320(2) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.4982(3) 0.3625(2) 0.3420(2) 0.0140(6) Uani 1 1 d . . . . .
N2 N 0.3822(3) 0.6816(2) 0.2494(2) 0.0150(6) Uani 1 1 d . . . . .
N3 N 0.2841(3) 0.8638(2) 0.2259(2) 0.0180(6) Uani 1 1 d . . . . .
C1 C 0.5642(3) 0.5429(3) 0.3591(3) 0.0146(7) Uani 1 1 d . . . . .
C2 C 0.5977(3) 0.6411(3) 0.3703(3) 0.0174(7) Uani 1 1 d . . . . .
H2 H 0.5537 0.7095 0.3457 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6949(3) 0.6389(3) 0.4173(3) 0.0206(7) Uani 1 1 d . . . . .
H3 H 0.7156 0.7061 0.4240 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7616(3) 0.5408(3) 0.4542(3) 0.0203(7) Uani 1 1 d . . . . .
H4 H 0.8266 0.5415 0.4866 0.024 Uiso 1 1 calc R . . . .
C5 C 0.7334(3) 0.4412(3) 0.4438(3) 0.0203(7) Uani 1 1 d . . . . .
H5 H 0.7787 0.3733 0.4683 0.024 Uiso 1 1 calc R . . . .
C6 C 0.6363(3) 0.4439(3) 0.3961(3) 0.0148(6) Uani 1 1 d . . . . .
C7 C 0.5936(3) 0.3480(3) 0.3852(3) 0.0149(6) Uani 1 1 d . . . . .
C8 C 0.4660(3) 0.2639(3) 0.3367(3) 0.0161(7) Uani 1 1 d . . . . .
C9 C 0.3703(3) 0.2502(3) 0.2956(3) 0.0204(7) Uani 1 1 d . . . . .
H9 H 0.3194 0.3112 0.2664 0.024 Uiso 1 1 calc R . . . .
C10 C 0.3512(4) 0.1453(3) 0.2984(3) 0.0242(8) Uani 1 1 d . . . . .
H10 H 0.2863 0.1349 0.2712 0.029 Uiso 1 1 calc R . . . .
C11 C 0.4265(4) 0.0547(3) 0.3409(3) 0.0258(8) Uani 1 1 d . . . . .
H11 H 0.4109 -0.0157 0.3431 0.031 Uiso 1 1 calc R . . . .
C12 C 0.5232(4) 0.0662(3) 0.3797(3) 0.0238(8) Uani 1 1 d . . . . .
H12 H 0.5748 0.0045 0.4075 0.029 Uiso 1 1 calc R . . . .
C13 C 0.5425(3) 0.1716(3) 0.3767(3) 0.0187(7) Uani 1 1 d . . . . .
C14 C 0.1147(3) 0.6839(3) 0.3290(3) 0.0148(6) Uani 1 1 d . . . . .
C15 C 0.0084(3) 0.6812(3) 0.3972(3) 0.0213(7) Uani 1 1 d . . . . .
H15 H -0.0287 0.6267 0.3829 0.026 Uiso 1 1 calc R . . . .
C16 C -0.0434(4) 0.7569(3) 0.4851(3) 0.0249(8) Uani 1 1 d . . . . .
H16 H -0.1146 0.7533 0.5315 0.030 Uiso 1 1 calc R . . . .
C17 C 0.0097(3) 0.8382(3) 0.5047(3) 0.0241(8) Uani 1 1 d . . . . .
H17 H -0.0260 0.8910 0.5642 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1146(3) 0.8429(3) 0.4377(3) 0.0202(7) Uani 1 1 d . . . . .
H18 H 0.1486 0.9003 0.4509 0.024 Uiso 1 1 calc R . . . .
C19 C 0.1711(3) 0.7645(3) 0.3511(3) 0.0146(6) Uani 1 1 d . . . . .
C20 C 0.2820(3) 0.7710(3) 0.2786(3) 0.0147(7) Uani 1 1 d . . . . .
C21 C 0.3923(3) 0.8313(3) 0.1525(3) 0.0174(7) Uani 1 1 d . . . . .
C22 C 0.4373(4) 0.8878(3) 0.0661(3) 0.0235(8) Uani 1 1 d . . . . .
H22 H 0.3963 0.9633 0.0550 0.028 Uiso 1 1 calc R . . . .
C23 C 0.5429(4) 0.8298(3) -0.0014(3) 0.0247(8) Uani 1 1 d . . . . .
H23 H 0.5737 0.8655 -0.0613 0.030 Uiso 1 1 calc R . . . .
C24 C 0.6065(4) 0.7181(3) 0.0162(3) 0.0234(8) Uani 1 1 d . . . . .
H24 H 0.6795 0.6809 -0.0314 0.028 Uiso 1 1 calc R . . . .
C25 C 0.5639(3) 0.6624(3) 0.1016(3) 0.0197(7) Uani 1 1 d . . . . .
H25 H 0.6077 0.5886 0.1151 0.024 Uiso 1 1 calc R . . . .
C26 C 0.4540(3) 0.7189(3) 0.1672(3) 0.0149(7) Uani 1 1 d . . . . .
C27 C 0.2151(3) 0.6600(3) 0.0973(3) 0.0148(7) Uani 1 1 d . . . . .
C28 C 0.1389(3) 0.7647(3) 0.0786(3) 0.0183(7) Uani 1 1 d . . . . .
H28 H 0.0665 0.7985 0.1283 0.022 Uiso 1 1 calc R . . . .
C29 C 0.1701(4) 0.8188(3) -0.0134(3) 0.0238(8) Uani 1 1 d . . . . .
H29 H 0.1185 0.8894 -0.0262 0.029 Uiso 1 1 calc R . . . .
C30 C 0.2769(4) 0.7698(3) -0.0868(3) 0.0249(8) Uani 1 1 d . . . . .
H30 H 0.2975 0.8068 -0.1495 0.030 Uiso 1 1 calc R . . . .
C31 C 0.3531(4) 0.6661(3) -0.0675(3) 0.0235(8) Uani 1 1 d . . . . .
H31 H 0.4259 0.6328 -0.1169 0.028 Uiso 1 1 calc R . . . .
C32 C 0.3221(3) 0.6114(3) 0.0246(3) 0.0174(7) Uani 1 1 d . . . . .
H32 H 0.3741 0.5410 0.0376 0.021 Uiso 1 1 calc R . . . .
C33 C 0.0671(3) 0.5218(3) 0.1934(3) 0.0178(7) Uani 1 1 d . . . . .
C34 C -0.0233(4) 0.5767(3) 0.1405(3) 0.0293(9) Uani 1 1 d . . . . .
H34 H -0.0263 0.6485 0.1139 0.035 Uiso 1 1 calc R . . . .
C35 C -0.1094(4) 0.5264(4) 0.1264(4) 0.0365(10) Uani 1 1 d . . . . .
H35 H -0.1717 0.5644 0.0912 0.044 Uiso 1 1 calc R . . . .
C36 C -0.1048(4) 0.4211(4) 0.1635(4) 0.0355(10) Uani 1 1 d . . . . .
H36 H -0.1634 0.3869 0.1533 0.043 Uiso 1 1 calc R . . . .
C37 C -0.0145(4) 0.3660(4) 0.2156(5) 0.0446(13) Uani 1 1 d . . . . .
H37 H -0.0107 0.2933 0.2402 0.053 Uiso 1 1 calc R . . . .
C38 C 0.0705(4) 0.4165(3) 0.2319(4) 0.0357(11) Uani 1 1 d . . . . .
H38 H 0.1310 0.3792 0.2693 0.043 Uiso 1 1 calc R . . . .
Cl1 Cl 0.82135(11) 0.87290(10) 0.02888(10) 0.0431(3) Uani 1 1 d . . . . .
Cl2 Cl 0.80321(11) 0.87343(11) 0.26238(11) 0.0492(3) Uani 1 1 d . . . . .
C40 C 0.7264(5) 0.8833(5) 0.1551(4) 0.0524(14) Uani 1 1 d . . . . .
H40A H 0.6880 0.8227 0.1584 0.063 Uiso 1 1 calc R . . . .
H40B H 0.6623 0.9561 0.1637 0.063 Uiso 1 1 calc R . . . .
O2 O -0.1084(3) 0.9296(2) 0.7584(2) 0.0311(6) Uani 1 1 d . . . . .
H2A H -0.1641 0.9904 0.7651 0.047 Uiso 1 1 calc GR . . . .
C39 C -0.0017(4) 0.9514(3) 0.7698(4) 0.0336(10) Uani 1 1 d . . . . .
H39A H 0.0131 1.0086 0.7209 0.050 Uiso 1 1 calc GR . . . .
H39B H 0.0653 0.8821 0.7526 0.050 Uiso 1 1 calc GR . . . .
H39C H -0.0094 0.9784 0.8437 0.050 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.163(2) . ?
Pt1 N1 2.050(3) . ?
Pt1 N2 2.022(3) . ?
Pt1 C1 1.976(4) . ?
S1 C7 1.734(3) . ?
S1 C13 1.750(4) . ?
P1 O1 1.525(3) . ?
P1 C14 1.813(3) . ?
P1 C27 1.806(3) . ?
P1 C33 1.807(4) . ?
N1 C7 1.324(4) . ?
N1 C8 1.398(4) . ?
N2 C20 1.363(4) . ?
N2 C26 1.390(5) . ?
N3 C20 1.342(4) . ?
N3 C21 1.390(5) . ?
C1 C2 1.411(5) . ?
C1 C6 1.422(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(5) . ?
C6 C7 1.449(5) . ?
C8 C9 1.400(5) . ?
C8 C13 1.407(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(5) . ?
C14 C15 1.401(5) . ?
C14 C19 1.421(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(5) . ?
C19 C20 1.484(5) . ?
C21 C22 1.410(5) . ?
C21 C26 1.411(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.418(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(5) . ?
C27 C28 1.405(5) . ?
C27 C32 1.396(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(5) . ?
C33 C38 1.394(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(6) . ?
C38 H38 0.9500 . ?
Cl1 C40 1.761(6) . ?
Cl2 C40 1.775(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O2 H2A 0.8400 . ?
O2 C39 1.413(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
N1 Pt1 O1 95.80(10) . . ?
N2 Pt1 O1 88.52(10) . . ?
N2 Pt1 N1 174.09(11) . . ?
C1 Pt1 O1 176.75(10) . . ?
C1 Pt1 N1 81.02(13) . . ?
C1 Pt1 N2 94.61(13) . . ?
C7 S1 C13 89.71(16) . . ?
O1 P1 C14 112.19(15) . . ?
O1 P1 C27 111.83(16) . . ?
O1 P1 C33 108.65(15) . . ?
C27 P1 C14 108.96(15) . . ?
C27 P1 C33 107.98(16) . . ?
C33 P1 C14 107.03(16) . . ?
P1 O1 Pt1 123.18(14) . . ?
C7 N1 Pt1 113.4(2) . . ?
C7 N1 C8 112.3(3) . . ?
C8 N1 Pt1 134.3(2) . . ?
C20 N2 Pt1 133.1(2) . . ?
C20 N2 C26 104.6(3) . . ?
C26 N2 Pt1 122.3(2) . . ?
C20 N3 C21 104.1(3) . . ?
C2 C1 Pt1 129.1(3) . . ?
C2 C1 C6 115.8(3) . . ?
C6 C1 Pt1 115.1(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(3) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C7 112.4(3) . . ?
C5 C6 C1 123.7(3) . . ?
C5 C6 C7 123.9(3) . . ?
N1 C7 S1 114.7(3) . . ?
N1 C7 C6 118.0(3) . . ?
C6 C7 S1 127.3(3) . . ?
N1 C8 C9 126.9(3) . . ?
N1 C8 C13 113.3(3) . . ?
C9 C8 C13 119.8(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 117.9(3) . . ?
C13 C12 H12 121.0 . . ?
C8 C13 S1 110.0(3) . . ?
C12 C13 S1 128.4(3) . . ?
C12 C13 C8 121.5(3) . . ?
C15 C14 P1 120.2(2) . . ?
C15 C14 C19 119.5(3) . . ?
C19 C14 P1 120.2(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(3) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C20 120.5(3) . . ?
C18 C19 C14 118.3(3) . . ?
C18 C19 C20 121.0(3) . . ?
N2 C20 C19 123.8(3) . . ?
N3 C20 N2 114.8(3) . . ?
N3 C20 C19 120.8(3) . . ?
N3 C21 C22 130.3(3) . . ?
N3 C21 C26 109.0(3) . . ?
C22 C21 C26 120.3(3) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 H22 121.1 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117.5(3) . . ?
C26 C25 H25 121.3 . . ?
N2 C26 C21 107.4(3) . . ?
N2 C26 C25 130.9(3) . . ?
C25 C26 C21 121.6(3) . . ?
C28 C27 P1 122.2(3) . . ?
C32 C27 P1 117.9(2) . . ?
C32 C27 C28 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.1(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 P1 121.4(3) . . ?
C34 C33 C38 119.4(4) . . ?
C38 C33 P1 119.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.1(4) . . ?
C37 C38 H38 119.9 . . ?
Cl1 C40 Cl2 112.7(3) . . ?
Cl1 C40 H40A 109.0 . . ?
Cl1 C40 H40B 109.0 . . ?
Cl2 C40 H40A 109.1 . . ?
Cl2 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C39 O2 H2A 109.5 . . ?
O2 C39 H39A 109.5 . . ?
O2 C39 H39B 109.5 . . ?
O2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 C7 S1 -178.81(15) . . . . ?
Pt1 N1 C7 C6 0.3(4) . . . . ?
Pt1 N1 C8 C9 0.2(6) . . . . ?
Pt1 N1 C8 C13 179.2(3) . . . . ?
Pt1 N2 C20 N3 -179.9(2) . . . . ?
Pt1 N2 C20 C19 -8.4(5) . . . . ?
Pt1 N2 C26 C21 178.7(2) . . . . ?
Pt1 N2 C26 C25 2.4(5) . . . . ?
Pt1 C1 C2 C3 179.1(3) . . . . ?
Pt1 C1 C6 C5 -178.6(3) . . . . ?
Pt1 C1 C6 C7 -2.3(4) . . . . ?
P1 C14 C15 C16 -179.6(3) . . . . ?
P1 C14 C19 C18 177.0(2) . . . . ?
P1 C14 C19 C20 1.9(4) . . . . ?
P1 C27 C28 C29 -179.6(3) . . . . ?
P1 C27 C32 C31 179.6(3) . . . . ?
P1 C33 C34 C35 -179.6(4) . . . . ?
P1 C33 C38 C37 -179.1(4) . . . . ?
O1 P1 C14 C15 -104.6(3) . . . . ?
O1 P1 C14 C19 75.0(3) . . . . ?
O1 P1 C27 C28 -164.3(3) . . . . ?
O1 P1 C27 C32 15.4(3) . . . . ?
O1 P1 C33 C34 -157.9(3) . . . . ?
O1 P1 C33 C38 22.4(4) . . . . ?
N1 C8 C9 C10 -179.2(3) . . . . ?
N1 C8 C13 S1 0.1(4) . . . . ?
N1 C8 C13 C12 178.9(3) . . . . ?
N3 C21 C22 C23 -172.8(3) . . . . ?
N3 C21 C26 N2 0.8(4) . . . . ?
N3 C21 C26 C25 177.6(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C1 C6 C7 S1 -179.7(3) . . . . ?
C1 C6 C7 N1 1.3(5) . . . . ?
C2 C1 C6 C5 1.6(5) . . . . ?
C2 C1 C6 C7 178.0(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C4 C5 C6 C7 -176.8(3) . . . . ?
C5 C6 C7 S1 -3.4(5) . . . . ?
C5 C6 C7 N1 177.6(3) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C7 S1 C13 C8 0.5(3) . . . . ?
C7 S1 C13 C12 -178.2(4) . . . . ?
C7 N1 C8 C9 -179.8(3) . . . . ?
C7 N1 C8 C13 -0.9(4) . . . . ?
C8 N1 C7 S1 1.2(4) . . . . ?
C8 N1 C7 C6 -179.7(3) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C9 C8 C13 S1 179.2(3) . . . . ?
C9 C8 C13 C12 -2.1(6) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C11 C12 C13 S1 179.1(3) . . . . ?
C11 C12 C13 C8 0.6(6) . . . . ?
C13 S1 C7 N1 -1.0(3) . . . . ?
C13 S1 C7 C6 180.0(3) . . . . ?
C13 C8 C9 C10 1.9(5) . . . . ?
C14 P1 O1 Pt1 -46.4(2) . . . . ?
C14 P1 C27 C28 -39.7(3) . . . . ?
C14 P1 C27 C32 140.0(2) . . . . ?
C14 P1 C33 C34 80.7(4) . . . . ?
C14 P1 C33 C38 -98.9(4) . . . . ?
C14 C15 C16 C17 1.3(6) . . . . ?
C14 C19 C20 N2 -53.8(4) . . . . ?
C14 C19 C20 N3 117.3(3) . . . . ?
C15 C14 C19 C18 -3.3(5) . . . . ?
C15 C14 C19 C20 -178.4(3) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C19 -1.8(5) . . . . ?
C17 C18 C19 C14 3.8(5) . . . . ?
C17 C18 C19 C20 178.9(3) . . . . ?
C18 C19 C20 N2 131.2(3) . . . . ?
C18 C19 C20 N3 -57.7(4) . . . . ?
C19 C14 C15 C16 0.8(5) . . . . ?
C20 N2 C26 C21 0.9(3) . . . . ?
C20 N2 C26 C25 -175.5(3) . . . . ?
C20 N3 C21 C22 170.8(3) . . . . ?
C20 N3 C21 C26 -2.2(3) . . . . ?
C21 N3 C20 N2 2.9(4) . . . . ?
C21 N3 C20 C19 -169.0(3) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C22 C21 C26 N2 -173.0(3) . . . . ?
C22 C21 C26 C25 3.8(5) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C23 C24 C25 C26 2.3(5) . . . . ?
C24 C25 C26 N2 171.3(3) . . . . ?
C24 C25 C26 C21 -4.6(5) . . . . ?
C26 N2 C20 N3 -2.4(4) . . . . ?
C26 N2 C20 C19 169.2(3) . . . . ?
C26 C21 C22 C23 -0.5(5) . . . . ?
C27 P1 O1 Pt1 76.4(2) . . . . ?
C27 P1 C14 C15 131.0(3) . . . . ?
C27 P1 C14 C19 -49.3(3) . . . . ?
C27 P1 C33 C34 -36.4(4) . . . . ?
C27 P1 C33 C38 143.9(4) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C27 C32 C31 -0.6(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C30 C31 C32 C27 0.1(5) . . . . ?
C32 C27 C28 C29 0.7(5) . . . . ?
C33 P1 O1 Pt1 -164.49(18) . . . . ?
C33 P1 C14 C15 14.5(3) . . . . ?
C33 P1 C14 C19 -165.9(3) . . . . ?
C33 P1 C27 C28 76.2(3) . . . . ?
C33 P1 C27 C32 -104.1(3) . . . . ?
C33 C34 C35 C36 -0.9(7) . . . . ?
C34 C33 C38 C37 1.2(8) . . . . ?
C34 C35 C36 C37 0.5(8) . . . . ?
C35 C36 C37 C38 0.8(8) . . . . ?
C36 C37 C38 C33 -1.7(9) . . . . ?
C38 C33 C34 C35 0.0(7) . . . . ?

_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_cf3pt
_database_code_depnum_ccdc_archive 'CCDC 2101087'
loop_
_audit_author_name
_audit_author_address
'Chenxia Du'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H25 F3 N3 O P Pt S'
_chemical_formula_sum            'C39 H25 F3 N3 O P Pt S'
_chemical_formula_weight         866.74
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     r
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.8714(2)
_cell_length_b                   27.0432(4)
_cell_length_c                   15.3762(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.911(2)
_cell_angle_gamma                90
_cell_volume                     3547.59(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8800
_cell_measurement_theta_min      4.9150
_shelx_estimated_absorpt_T_max   0.272
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    8.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.268
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00  -7.00   1.00    1.50    --  -33.50   0.00  30.00   94
  2  ω      3.00  34.00   1.00    1.50    --  -33.50   0.00  30.00   31
  3  ω     62.00 103.00   1.00    1.50    --   36.47 178.00 -90.00   41
  4  ω     45.00  72.00   1.00    1.50    --   36.47 -19.00 120.00   27
  5  ω     23.00  49.00   1.00    1.50    --   36.47 -37.00-120.00   26
  6  ω     84.00 110.00   1.00    1.50    --   36.47 178.00-180.00   26
  7  ω    -34.00   3.00   1.00    1.50    --   36.47 -37.00-120.00   37
  8  ω     65.00 110.00   1.00    1.50    --   36.47 178.00 150.00   45
  9  ω     58.00  83.00   1.00    1.50    --   36.47 178.00-120.00   25
 10  ω     14.00  92.00   1.00    1.50    --   36.47  37.00-150.00   78
 11  ω    -32.00  -7.00   1.00    1.50    --   36.47 -19.00 120.00   25
 12  ω    105.00 131.00   1.00    9.25    --  108.00 -30.00  30.00   26
 13  ω     38.00 118.00   1.00    9.25    --  108.00 -45.00 -90.00   80
 14  ω     64.00  90.00   1.00    9.25    --  108.00 -30.00  30.00   26
 15  ω     94.00 149.00   1.00    9.25    --  108.00 -15.00-120.00   55
 16  ω     57.00 110.00   1.00    9.25    --  108.00-111.00   0.00   53
 17  ω     45.00  71.00   1.00    9.25    --  108.00 -15.00-120.00   26
 18  ω     66.00 136.00   1.00    9.25    --  108.00 -77.00-180.00   70
 19  ω    111.00 172.00   1.00    9.25    --  108.00 111.00-180.00   61
 20  ω     50.00 109.00   1.00    9.25    --  108.00 -94.00 120.00   59
 21  ω     61.00 147.00   1.00    9.25    --  108.00 178.00 -30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1010788000
_diffrn_orient_matrix_UB_12      -0.0411250000
_diffrn_orient_matrix_UB_13      0.0567694000
_diffrn_orient_matrix_UB_21      0.0169653000
_diffrn_orient_matrix_UB_22      0.0309271000
_diffrn_orient_matrix_UB_23      0.0862364000
_diffrn_orient_matrix_UB_31      -0.1487359000
_diffrn_orient_matrix_UB_32      -0.0244273000
_diffrn_orient_matrix_UB_33      0.0137570000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5492
_reflns_number_total             6268
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6268
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+3.4435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C27, F2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C25(H25), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.37946(3) 0.41119(2) 0.40983(2) 0.04279(11) Uani 1 1 d . . . . .
S1 S 0.1922(3) 0.53726(7) 0.53602(17) 0.0759(6) Uani 1 1 d . . . . .
P1 P 0.40867(18) 0.38794(5) 0.20830(10) 0.0445(3) Uani 1 1 d . . . . .
F1 F 0.2078(14) 0.1323(4) 0.4273(8) 0.201(4) Uani 1 1 d . U . . .
F2 F 0.4266(12) 0.1230(3) 0.5142(9) 0.179(4) Uani 1 1 d . U . . .
F3 F 0.2431(14) 0.1498(4) 0.5571(8) 0.190(4) Uani 1 1 d . U . . .
O1 O 0.3159(6) 0.41305(18) 0.2646(3) 0.0576(11) Uani 1 1 d . . . . .
N1 N 0.2793(6) 0.47668(17) 0.4289(4) 0.0479(12) Uani 1 1 d . . . . .
N2 N 0.4677(5) 0.34326(17) 0.4020(3) 0.0407(10) Uani 1 1 d . . . . .
N3 N 0.6276(6) 0.27971(18) 0.3896(4) 0.0518(12) Uani 1 1 d . . . . .
C1 C 0.4365(8) 0.4114(2) 0.5443(4) 0.0450(13) Uani 1 1 d . . . . .
C2 C 0.5304(9) 0.3785(3) 0.6037(5) 0.0602(16) Uani 1 1 d . . . . .
H2 H 0.5758 0.3519 0.5818 0.072 Uiso 1 1 calc R . . . .
C3 C 0.5566(11) 0.3849(3) 0.6952(5) 0.073(2) Uani 1 1 d . . . . .
H3 H 0.6194 0.3621 0.7340 0.087 Uiso 1 1 calc R . . . .
C4 C 0.4957(11) 0.4226(3) 0.7315(5) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.5158 0.4255 0.7939 0.085 Uiso 1 1 calc R . . . .
C5 C 0.4041(9) 0.4566(3) 0.6755(6) 0.068(2) Uani 1 1 d . . . . .
H5 H 0.3622 0.4832 0.6994 0.081 Uiso 1 1 calc R . . . .
C6 C 0.3741(8) 0.4510(2) 0.5822(5) 0.0541(15) Uani 1 1 d . . . . .
C7 C 0.2880(8) 0.4851(2) 0.5150(5) 0.0535(15) Uani 1 1 d . . . . .
C8 C 0.1900(7) 0.5129(2) 0.3726(5) 0.0580(17) Uani 1 1 d . . . . .
C9 C 0.1575(9) 0.5155(3) 0.2809(6) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.1948 0.4915 0.2487 0.084 Uiso 1 1 calc R . . . .
C10 C 0.0679(11) 0.5546(3) 0.2364(8) 0.088(3) Uani 1 1 d . . . . .
H10 H 0.0462 0.5569 0.1738 0.105 Uiso 1 1 calc R . . . .
C11 C 0.0097(12) 0.5905(3) 0.2836(10) 0.099(4) Uani 1 1 d . . . . .
H11 H -0.0514 0.6162 0.2523 0.119 Uiso 1 1 calc R . . . .
C12 C 0.0421(12) 0.5880(3) 0.3755(10) 0.099(4) Uani 1 1 d . . . . .
H12 H 0.0033 0.6119 0.4072 0.119 Uiso 1 1 calc R . . . .
C13 C 0.1349(8) 0.5489(2) 0.4217(7) 0.071(2) Uani 1 1 d . . . . .
C14 C 0.6183(7) 0.3892(2) 0.2583(4) 0.0453(13) Uani 1 1 d . . . . .
C15 C 0.7134(9) 0.4168(2) 0.2181(5) 0.0585(17) Uani 1 1 d . . . . .
H15 H 0.6678 0.4367 0.1686 0.070 Uiso 1 1 calc R . . . .
C16 C 0.8737(10) 0.4151(3) 0.2507(7) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.9356 0.4344 0.2242 0.087 Uiso 1 1 calc R . . . .
C17 C 0.9436(8) 0.3846(3) 0.3230(6) 0.069(2) Uani 1 1 d . . . . .
H17 H 1.0522 0.3830 0.3448 0.083 Uiso 1 1 calc R . . . .
C18 C 0.8498(8) 0.3568(3) 0.3622(5) 0.0595(16) Uani 1 1 d . . . . .
H18 H 0.8967 0.3355 0.4094 0.071 Uiso 1 1 calc R . . . .
C19 C 0.6893(7) 0.3596(2) 0.3338(4) 0.0451(13) Uani 1 1 d . . . . .
C20 C 0.5967(7) 0.3278(2) 0.3772(4) 0.0431(12) Uani 1 1 d . . . . .
C21 C 0.4112(7) 0.3004(2) 0.4311(4) 0.0463(13) Uani 1 1 d . . . . .
C22 C 0.2811(9) 0.2917(3) 0.4627(5) 0.0647(18) Uani 1 1 d . . . . .
H22 H 0.2163 0.3175 0.4700 0.078 Uiso 1 1 calc R . . . .
C23 C 0.2507(9) 0.2434(3) 0.4830(6) 0.070(2) Uani 1 1 d . . . . .
H23 H 0.1646 0.2367 0.5044 0.084 Uiso 1 1 calc R . . . .
C24 C 0.3481(10) 0.2048(3) 0.4717(6) 0.069(2) Uani 1 1 d . . . . .
C25 C 0.4792(10) 0.2133(3) 0.4430(5) 0.0645(18) Uani 1 1 d . . . . .
H25 H 0.5459 0.1876 0.4378 0.077 Uiso 1 1 calc R . . . .
C26 C 0.5091(7) 0.2620(2) 0.4219(4) 0.0497(13) Uani 1 1 d . . . . .
C27 C 0.3092(14) 0.1535(4) 0.4914(8) 0.100(3) Uani 1 1 d . U . . .
C28 C 0.3657(8) 0.4179(2) 0.0996(5) 0.0522(15) Uani 1 1 d . . . . .
C29 C 0.3400(11) 0.4690(3) 0.0947(6) 0.071(2) Uani 1 1 d . . . . .
H29 H 0.3508 0.4872 0.1473 0.086 Uiso 1 1 calc R . . . .
C30 C 0.2991(12) 0.4920(3) 0.0123(7) 0.085(2) Uani 1 1 d . U . . .
H30 H 0.2811 0.5259 0.0090 0.101 Uiso 1 1 calc R . . . .
C31 C 0.2845(12) 0.4654(4) -0.0648(6) 0.087(3) Uani 1 1 d . U . . .
H31 H 0.2554 0.4816 -0.1204 0.104 Uiso 1 1 calc R . . . .
C32 C 0.3120(12) 0.4148(3) -0.0624(6) 0.077(2) Uani 1 1 d . . . . .
H32 H 0.3048 0.3973 -0.1154 0.092 Uiso 1 1 calc R . . . .
C33 C 0.3505(9) 0.3909(3) 0.0206(5) 0.0603(17) Uani 1 1 d . . . . .
H33 H 0.3661 0.3569 0.0235 0.072 Uiso 1 1 calc R . . . .
C34 C 0.3638(9) 0.3233(3) 0.1881(5) 0.0625(18) Uani 1 1 d . . . . .
C35 C 0.4732(12) 0.2917(3) 0.1632(7) 0.084(3) Uani 1 1 d . . . . .
H35 H 0.5684 0.3048 0.1597 0.100 Uiso 1 1 calc R . . . .
C36 C 0.4427(14) 0.2423(3) 0.1440(8) 0.104(4) Uani 1 1 d . . . . .
H36 H 0.5144 0.2223 0.1265 0.124 Uiso 1 1 calc R . . . .
C37 C 0.3056(15) 0.2242(4) 0.1516(9) 0.114(4) Uani 1 1 d . . . . .
H37 H 0.2850 0.1908 0.1399 0.137 Uiso 1 1 calc R . . . .
C38 C 0.1945(17) 0.2522(4) 0.1755(8) 0.107(4) Uani 1 1 d . . . . .
H38 H 0.1021 0.2378 0.1806 0.128 Uiso 1 1 calc R . . . .
C39 C 0.2233(12) 0.3041(4) 0.1926(7) 0.087(3) Uani 1 1 d . . . . .
H39 H 0.1481 0.3242 0.2064 0.105 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 O1 2.149(5) . ?
Pt1 N1 2.039(5) . ?
Pt1 N2 2.013(4) . ?
Pt1 C1 1.989(6) . ?
S1 C7 1.722(6) . ?
S1 C13 1.720(10) . ?
P1 O1 1.509(5) . ?
P1 C14 1.808(6) . ?
P1 C28 1.803(7) . ?
P1 C34 1.802(7) . ?
F1 C27 1.275(14) . ?
F2 C27 1.299(14) . ?
F3 C27 1.303(14) . ?
N1 C7 1.325(9) . ?
N1 C8 1.401(8) . ?
N2 C20 1.367(7) . ?
N2 C21 1.385(7) . ?
N3 C20 1.333(7) . ?
N3 C26 1.366(8) . ?
C1 C2 1.380(10) . ?
C1 C6 1.405(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.346(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(11) . ?
C6 C7 1.438(10) . ?
C8 C9 1.361(12) . ?
C8 C13 1.400(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.365(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.407(11) . ?
C14 C15 1.391(9) . ?
C14 C19 1.409(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(9) . ?
C19 C20 1.469(8) . ?
C21 C22 1.389(9) . ?
C21 C26 1.384(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(12) . ?
C24 C25 1.371(12) . ?
C24 C27 1.481(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.401(9) . ?
C28 C29 1.397(10) . ?
C28 C33 1.391(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.422(12) . ?
C34 C39 1.369(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.346(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.370(17) . ?
C38 H38 0.9300 . ?
C38 C39 1.439(13) . ?
C39 H39 0.9300 . ?

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
N1 Pt1 O1 97.4(2) . . ?
N2 Pt1 O1 87.41(18) . . ?
N2 Pt1 N1 173.3(2) . . ?
C1 Pt1 O1 178.4(2) . . ?
C1 Pt1 N1 81.0(2) . . ?
C1 Pt1 N2 94.2(2) . . ?
C13 S1 C7 88.9(4) . . ?
O1 P1 C14 114.0(3) . . ?
O1 P1 C28 108.6(3) . . ?
O1 P1 C34 114.0(3) . . ?
C28 P1 C14 108.5(3) . . ?
C34 P1 C14 104.2(3) . . ?
C34 P1 C28 107.3(3) . . ?
P1 O1 Pt1 123.8(3) . . ?
C7 N1 Pt1 112.7(4) . . ?
C7 N1 C8 111.5(6) . . ?
C8 N1 Pt1 135.5(5) . . ?
C20 N2 Pt1 131.6(4) . . ?
C20 N2 C21 103.8(5) . . ?
C21 N2 Pt1 124.3(4) . . ?
C20 N3 C26 104.2(5) . . ?
C2 C1 Pt1 128.5(5) . . ?
C2 C1 C6 116.8(6) . . ?
C6 C1 Pt1 114.7(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(8) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(7) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 112.5(6) . . ?
C5 C6 C1 121.6(7) . . ?
C5 C6 C7 125.8(6) . . ?
N1 C7 S1 115.6(5) . . ?
N1 C7 C6 118.8(5) . . ?
C6 C7 S1 125.6(5) . . ?
C9 C8 N1 126.9(7) . . ?
C9 C8 C13 121.1(7) . . ?
C13 C8 N1 112.0(7) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(9) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(11) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(9) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(10) . . ?
C13 C12 H12 120.4 . . ?
C8 C13 S1 112.0(6) . . ?
C8 C13 C12 119.5(10) . . ?
C12 C13 S1 128.5(8) . . ?
C15 C14 P1 120.0(5) . . ?
C15 C14 C19 118.8(6) . . ?
C19 C14 P1 121.0(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(7) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(7) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(7) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C20 121.8(5) . . ?
C18 C19 C14 118.9(6) . . ?
C18 C19 C20 119.0(6) . . ?
N2 C20 C19 124.3(5) . . ?
N3 C20 N2 114.4(5) . . ?
N3 C20 C19 121.1(5) . . ?
N2 C21 C22 131.6(6) . . ?
C26 C21 N2 107.5(5) . . ?
C26 C21 C22 120.9(6) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118.1(7) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(7) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C27 119.2(9) . . ?
C25 C24 C23 121.6(7) . . ?
C25 C24 C27 119.2(9) . . ?
C24 C25 H25 121.2 . . ?
C24 C25 C26 117.5(7) . . ?
C26 C25 H25 121.2 . . ?
N3 C26 C21 110.0(5) . . ?
N3 C26 C25 128.8(6) . . ?
C21 C26 C25 121.2(6) . . ?
F1 C27 F2 105.5(13) . . ?
F1 C27 F3 101.1(11) . . ?
F1 C27 C24 114.7(10) . . ?
F2 C27 F3 103.9(11) . . ?
F2 C27 C24 115.8(10) . . ?
F3 C27 C24 114.2(12) . . ?
C29 C28 P1 119.0(6) . . ?
C33 C28 P1 121.2(5) . . ?
C33 C28 C29 119.8(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(8) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(8) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(8) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(8) . . ?
C33 C32 H32 120.6 . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.9(7) . . ?
C32 C33 H33 120.1 . . ?
C35 C34 P1 119.6(6) . . ?
C39 C34 P1 121.4(7) . . ?
C39 C34 C35 119.0(8) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.1(10) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 H36 121.2 . . ?
C37 C36 C35 117.6(12) . . ?
C37 C36 H36 121.2 . . ?
C36 C37 H37 118.1 . . ?
C36 C37 C38 123.7(11) . . ?
C38 C37 H37 118.1 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 118.9(11) . . ?
C39 C38 H38 120.5 . . ?
C34 C39 C38 118.6(11) . . ?
C34 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C7 S1 -174.9(3) . . . . ?
Pt1 N1 C7 C6 5.0(7) . . . . ?
Pt1 N1 C8 C9 -7.5(10) . . . . ?
Pt1 N1 C8 C13 173.3(5) . . . . ?
Pt1 N2 C20 N3 173.2(4) . . . . ?
Pt1 N2 C20 C19 -11.4(9) . . . . ?
Pt1 N2 C21 C22 6.6(10) . . . . ?
Pt1 N2 C21 C26 -175.0(4) . . . . ?
Pt1 C1 C2 C3 179.9(6) . . . . ?
Pt1 C1 C6 C5 -179.6(5) . . . . ?
Pt1 C1 C6 C7 -3.3(7) . . . . ?
P1 C14 C15 C16 -174.6(6) . . . . ?
P1 C14 C19 C18 171.6(5) . . . . ?
P1 C14 C19 C20 -2.3(8) . . . . ?
P1 C28 C29 C30 -176.5(7) . . . . ?
P1 C28 C33 C32 177.8(7) . . . . ?
P1 C34 C35 C36 -177.8(8) . . . . ?
P1 C34 C39 C38 179.8(7) . . . . ?
O1 P1 C14 C15 -112.5(5) . . . . ?
O1 P1 C14 C19 72.6(5) . . . . ?
O1 P1 C28 C29 35.5(7) . . . . ?
O1 P1 C28 C33 -141.4(6) . . . . ?
O1 P1 C34 C35 -159.5(6) . . . . ?
O1 P1 C34 C39 23.3(8) . . . . ?
N1 C8 C9 C10 -179.4(7) . . . . ?
N1 C8 C13 S1 -0.6(7) . . . . ?
N1 C8 C13 C12 -179.6(7) . . . . ?
N2 C21 C22 C23 177.0(7) . . . . ?
N2 C21 C26 N3 1.2(7) . . . . ?
N2 C21 C26 C25 -177.7(6) . . . . ?
C1 C2 C3 C4 -0.6(14) . . . . ?
C1 C6 C7 S1 178.7(5) . . . . ?
C1 C6 C7 N1 -1.2(9) . . . . ?
C2 C1 C6 C5 -0.6(10) . . . . ?
C2 C1 C6 C7 175.7(6) . . . . ?
C2 C3 C4 C5 -0.4(14) . . . . ?
C3 C4 C5 C6 0.8(13) . . . . ?
C4 C5 C6 C1 -0.3(12) . . . . ?
C4 C5 C6 C7 -176.1(7) . . . . ?
C5 C6 C7 S1 -5.2(10) . . . . ?
C5 C6 C7 N1 174.9(7) . . . . ?
C6 C1 C2 C3 1.0(11) . . . . ?
C7 S1 C13 C8 0.2(5) . . . . ?
C7 S1 C13 C12 179.1(8) . . . . ?
C7 N1 C8 C9 180.0(7) . . . . ?
C7 N1 C8 C13 0.8(8) . . . . ?
C8 N1 C7 S1 -0.6(7) . . . . ?
C8 N1 C7 C6 179.3(6) . . . . ?
C8 C9 C10 C11 -0.8(13) . . . . ?
C9 C8 C13 S1 -179.9(6) . . . . ?
C9 C8 C13 C12 1.1(11) . . . . ?
C9 C10 C11 C12 0.8(16) . . . . ?
C10 C11 C12 C13 0.1(16) . . . . ?
C11 C12 C13 S1 -179.9(8) . . . . ?
C11 C12 C13 C8 -1.0(14) . . . . ?
C13 S1 C7 N1 0.2(5) . . . . ?
C13 S1 C7 C6 -179.7(6) . . . . ?
C13 C8 C9 C10 -0.2(11) . . . . ?
C14 P1 O1 Pt1 -36.0(4) . . . . ?
C14 P1 C28 C29 -88.9(7) . . . . ?
C14 P1 C28 C33 94.2(6) . . . . ?
C14 P1 C34 C35 -34.6(7) . . . . ?
C14 P1 C34 C39 148.1(7) . . . . ?
C14 C15 C16 C17 1.7(12) . . . . ?
C14 C19 C20 N2 -49.0(8) . . . . ?
C14 C19 C20 N3 126.2(6) . . . . ?
C15 C14 C19 C18 -3.4(9) . . . . ?
C15 C14 C19 C20 -177.3(6) . . . . ?
C15 C16 C17 C18 -0.9(12) . . . . ?
C16 C17 C18 C19 -2.2(12) . . . . ?
C17 C18 C19 C14 4.4(10) . . . . ?
C17 C18 C19 C20 178.4(6) . . . . ?
C18 C19 C20 N2 137.1(6) . . . . ?
C18 C19 C20 N3 -47.7(9) . . . . ?
C19 C14 C15 C16 0.4(10) . . . . ?
C20 N2 C21 C22 -178.4(7) . . . . ?
C20 N2 C21 C26 0.0(6) . . . . ?
C20 N3 C26 C21 -1.8(7) . . . . ?
C20 N3 C26 C25 177.0(7) . . . . ?
C21 N2 C20 N3 -1.2(7) . . . . ?
C21 N2 C20 C19 174.2(5) . . . . ?
C21 C22 C23 C24 -0.2(13) . . . . ?
C22 C21 C26 N3 179.8(6) . . . . ?
C22 C21 C26 C25 0.9(11) . . . . ?
C22 C23 C24 C25 2.2(14) . . . . ?
C22 C23 C24 C27 -178.1(9) . . . . ?
C23 C24 C25 C26 -2.5(13) . . . . ?
C23 C24 C27 F1 82.7(15) . . . . ?
C23 C24 C27 F2 -154.0(11) . . . . ?
C23 C24 C27 F3 -33.3(15) . . . . ?
C24 C25 C26 N3 -177.7(7) . . . . ?
C24 C25 C26 C21 1.0(11) . . . . ?
C25 C24 C27 F1 -97.5(14) . . . . ?
C25 C24 C27 F2 25.7(16) . . . . ?
C25 C24 C27 F3 146.4(11) . . . . ?
C26 N3 C20 N2 1.9(7) . . . . ?
C26 N3 C20 C19 -173.7(5) . . . . ?
C26 C21 C22 C23 -1.3(11) . . . . ?
C27 C24 C25 C26 177.8(8) . . . . ?
C28 P1 O1 Pt1 -157.1(3) . . . . ?
C28 P1 C14 C15 8.7(6) . . . . ?
C28 P1 C14 C19 -166.3(5) . . . . ?
C28 P1 C34 C35 80.3(7) . . . . ?
C28 P1 C34 C39 -97.0(7) . . . . ?
C28 C29 C30 C31 -0.6(15) . . . . ?
C29 C28 C33 C32 0.8(12) . . . . ?
C29 C30 C31 C32 -0.7(17) . . . . ?
C30 C31 C32 C33 2.0(16) . . . . ?
C31 C32 C33 C28 -2.0(14) . . . . ?
C33 C28 C29 C30 0.5(13) . . . . ?
C34 P1 O1 Pt1 83.4(4) . . . . ?
C34 P1 C14 C15 122.7(5) . . . . ?
C34 P1 C14 C19 -52.2(6) . . . . ?
C34 P1 C28 C29 159.1(6) . . . . ?
C34 P1 C28 C33 -17.8(7) . . . . ?
C34 C35 C36 C37 -1.5(17) . . . . ?
C35 C34 C39 C38 2.5(13) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C37 C38 C39 C34 -2.8(16) . . . . ?
C39 C34 C35 C36 -0.5(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.151 0.214 0.278 92.0 16.2 ?
2 0.000 0.469 0.100 8.1 0.0 ?
3 0.000 0.531 0.900 8.1 0.0 ?
4 0.151 0.786 0.722 92.0 17.0 ?
5 0.349 0.286 0.778 92.0 16.1 ?
6 0.651 0.714 0.222 92.0 17.1 ?
7 0.500 0.031 0.600 8.1 0.0 ?
8 0.500 0.969 0.400 8.1 0.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.827
####################################################################### 
# 
# 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_btooch3hy
_database_code_depnum_ccdc_archive 'CCDC 2101060'
loop_
_audit_author_name
_audit_author_address
'Chenxia Du'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H28 N3 O P Pt S, 0.5(H2 O)'
_chemical_formula_sum            'C39 H29 N3 O1.50 P Pt S'
_chemical_formula_weight         821.77
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   38.3206(9)
_cell_length_b                   7.5249(2)
_cell_length_c                   23.6650(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.508(2)
_cell_angle_gamma                90
_cell_volume                     6432.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16967
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      72.9800
_cell_measurement_theta_min      3.1530
_shelx_estimated_absorpt_T_max   0.294
_shelx_estimated_absorpt_T_min   0.251
_exptl_absorpt_coefficient_mu    9.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11550
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.079
_diffrn_reflns_theta_max         65.079
_diffrn_reflns_theta_min         3.963
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4869
_reflns_number_total             5432
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.665
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.082
_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)+(0.0589P)²+4.2005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
3.a Riding coordinates:
 O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.35326(2) 0.55612(3) 0.34801(2) 0.03103(10) Uani 1 1 d . . . . .
S1 S 0.25592(4) 0.3736(2) 0.19086(6) 0.0492(4) Uani 1 1 d . . . . .
P1 P 0.38921(3) 0.68063(18) 0.43159(5) 0.0320(3) Uani 1 1 d . . . . .
O1 O 0.36314(14) 0.1817(6) 0.2958(2) 0.0655(12) Uani 1 1 d . . . . .
N1 N 0.31772(12) 0.4968(6) 0.26096(18) 0.0348(9) Uani 1 1 d . . . . .
N2 N 0.40156(12) 0.5225(7) 0.3271(2) 0.0375(10) Uani 1 1 d . . . . .
N3 N 0.44952(14) 0.5968(9) 0.2967(2) 0.0565(14) Uani 1 1 d . . . . .
C1 C 0.30562(14) 0.5252(7) 0.3642(2) 0.0335(11) Uani 1 1 d . . . . .
C2 C 0.29558(16) 0.5462(7) 0.4167(2) 0.0400(12) Uani 1 1 d . . . . .
H2 H 0.3121 0.6024 0.4500 0.048 Uiso 1 1 calc R . . . .
C3 C 0.26246(17) 0.4867(9) 0.4200(3) 0.0487(14) Uani 1 1 d . . . . .
H3 H 0.2573 0.5036 0.4554 0.058 Uiso 1 1 calc R . . . .
C4 C 0.23651(16) 0.4027(9) 0.3726(3) 0.0510(15) Uani 1 1 d . . . . .
H4 H 0.2143 0.3632 0.3759 0.061 Uiso 1 1 calc R . . . .
C5 C 0.24423(15) 0.3783(8) 0.3201(3) 0.0448(13) Uani 1 1 d . . . . .
H5 H 0.2273 0.3201 0.2879 0.054 Uiso 1 1 calc R . . . .
C6 C 0.27735(15) 0.4410(7) 0.3157(2) 0.0360(11) Uani 1 1 d . . . . .
C7 C 0.28552(15) 0.4367(7) 0.2601(2) 0.0361(11) Uani 1 1 d . . . . .
C8 C 0.28883(17) 0.4403(7) 0.1594(3) 0.0429(13) Uani 1 1 d . . . . .
C9 C 0.2867(2) 0.4386(9) 0.0995(3) 0.0567(17) Uani 1 1 d . . . . .
H9 H 0.2660 0.3930 0.0700 0.068 Uiso 1 1 calc R . . . .
C10 C 0.3157(2) 0.5050(11) 0.0849(3) 0.0623(18) Uani 1 1 d . . . . .
H10 H 0.3148 0.5034 0.0452 0.075 Uiso 1 1 calc R . . . .
C11 C 0.34657(19) 0.5752(9) 0.1286(3) 0.0551(16) Uani 1 1 d . . . . .
H11 H 0.3658 0.6216 0.1175 0.066 Uiso 1 1 calc R . . . .
C12 C 0.34916(16) 0.5774(8) 0.1885(2) 0.0415(12) Uani 1 1 d . . . . .
H12 H 0.3698 0.6255 0.2175 0.050 Uiso 1 1 calc R . . . .
C13 C 0.32036(15) 0.5064(8) 0.2040(2) 0.0375(11) Uani 1 1 d . . . . .
C14 C 0.42136(13) 0.8307(7) 0.4133(2) 0.0354(11) Uani 1 1 d . . . . .
C15 C 0.43197(17) 0.9819(9) 0.4492(3) 0.0512(15) Uani 1 1 d . . . . .
H15 H 0.4228 1.0016 0.4804 0.061 Uiso 1 1 calc R . . . .
C16 C 0.45665(19) 1.1052(10) 0.4377(4) 0.0639(18) Uani 1 1 d . . . . .
H16 H 0.4639 1.2054 0.4617 0.077 Uiso 1 1 calc R . . . .
C17 C 0.46982(19) 1.0778(10) 0.3916(3) 0.0610(18) Uani 1 1 d . . . . .
H17 H 0.4857 1.1602 0.3837 0.073 Uiso 1 1 calc R . . . .
C18 C 0.45960(16) 0.9284(9) 0.3569(3) 0.0515(15) Uani 1 1 d . . . . .
H18 H 0.4691 0.9102 0.3260 0.062 Uiso 1 1 calc R . . . .
C19 C 0.43548(13) 0.8031(8) 0.3664(2) 0.0401(12) Uani 1 1 d . . . . .
C20 C 0.42837(13) 0.6405(8) 0.3292(2) 0.0392(12) Uani 1 1 d . . . . .
C21 C 0.43588(19) 0.4352(10) 0.2717(3) 0.0593(19) Uani 1 1 d . . . . .
C22 C 0.4479(2) 0.3284(13) 0.2310(3) 0.082(2) Uani 1 1 d . . . . .
H22 H 0.4673 0.3616 0.2180 0.099 Uiso 1 1 calc R . . . .
C23 C 0.4288(3) 0.1781(15) 0.2133(4) 0.093(3) Uani 1 1 d . . . . .
H23 H 0.4348 0.1084 0.1853 0.112 Uiso 1 1 calc R . . . .
C24 C 0.4006(3) 0.1177(11) 0.2339(3) 0.081(3) Uani 1 1 d . . . . .
H24 H 0.3894 0.0080 0.2217 0.098 Uiso 1 1 calc R . . . .
C25 C 0.38919(18) 0.2251(9) 0.2733(3) 0.0538(15) Uani 1 1 d . . . . .
C26 C 0.40696(17) 0.3853(9) 0.2915(3) 0.0497(15) Uani 1 1 d . . . . .
C27 C 0.3393(3) 0.0358(11) 0.2695(4) 0.087(3) Uani 1 1 d . . . . .
H27A H 0.3345 0.0348 0.2270 0.131 Uiso 1 1 calc GR . . . .
H27B H 0.3164 0.0483 0.2773 0.131 Uiso 1 1 calc GR . . . .
H27C H 0.3511 -0.0735 0.2866 0.131 Uiso 1 1 calc GR . . . .
C28 C 0.41695(16) 0.5370(7) 0.4918(2) 0.0390(12) Uani 1 1 d . . . . .
C29 C 0.45310(19) 0.5755(9) 0.5256(3) 0.0615(18) Uani 1 1 d . . . . .
H29 H 0.4647 0.6739 0.5160 0.074 Uiso 1 1 calc R . . . .
C30 C 0.4719(2) 0.4703(11) 0.5728(4) 0.082(3) Uani 1 1 d . . . . .
H30 H 0.4966 0.4942 0.5942 0.099 Uiso 1 1 calc R . . . .
C31 C 0.4546(2) 0.3296(11) 0.5888(3) 0.076(2) Uani 1 1 d . . . . .
H31 H 0.4673 0.2624 0.6224 0.091 Uiso 1 1 calc R . . . .
C32 C 0.4182(2) 0.2860(9) 0.5554(3) 0.0605(17) Uani 1 1 d . . . . .
H32 H 0.4063 0.1902 0.5661 0.073 Uiso 1 1 calc R . . . .
C33 C 0.39999(17) 0.3901(8) 0.5056(3) 0.0472(13) Uani 1 1 d . . . . .
H33 H 0.3761 0.3599 0.4814 0.057 Uiso 1 1 calc R . . . .
C34 C 0.36471(14) 0.8257(7) 0.4675(2) 0.0371(11) Uani 1 1 d . . . . .
C35 C 0.36823(17) 0.8138(9) 0.5276(3) 0.0488(14) Uani 1 1 d . . . . .
H35 H 0.3849 0.7342 0.5525 0.059 Uiso 1 1 calc R . . . .
C36 C 0.3464(2) 0.9229(10) 0.5508(3) 0.065(2) Uani 1 1 d . . . . .
H36 H 0.3483 0.9144 0.5909 0.078 Uiso 1 1 calc R . . . .
C37 C 0.3224(2) 1.0414(9) 0.5140(4) 0.067(2) Uani 1 1 d . . . . .
H37 H 0.3078 1.1125 0.5293 0.080 Uiso 1 1 calc R . . . .
C38 C 0.31922(19) 1.0578(9) 0.4537(4) 0.0608(19) Uani 1 1 d . . . . .
H38 H 0.3032 1.1408 0.4292 0.073 Uiso 1 1 calc R . . . .
C39 C 0.34025(18) 0.9490(8) 0.4314(3) 0.0510(15) Uani 1 1 d . . . . .
H39 H 0.3381 0.9579 0.3912 0.061 Uiso 1 1 calc R . . . .
O2 O 0.5000 0.7889(14) 0.2500 0.111(3) Uani 1 2 d S T P . .
H2A H 0.4822 0.7305 0.2546 0.167 Uiso 0.5 1 d R . . . .
H2B H 0.5170 0.7123 0.2544 0.167 Uiso 0.5 1 d 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 P1 2.2064(12) . ?
Pt1 N1 2.103(4) . ?
Pt1 N2 2.084(4) . ?
Pt1 C1 2.000(5) . ?
S1 C7 1.719(5) . ?
S1 C8 1.739(6) . ?
P1 C14 1.826(5) . ?
P1 C28 1.822(5) . ?
P1 C34 1.824(5) . ?
O1 C25 1.319(8) . ?
O1 C27 1.430(9) . ?
N1 C7 1.308(7) . ?
N1 C13 1.386(7) . ?
N2 C20 1.347(7) . ?
N2 C26 1.392(7) . ?
N3 C20 1.331(7) . ?
N3 C21 1.377(9) . ?
C1 C2 1.428(7) . ?
C1 C6 1.436(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(8) . ?
C6 C7 1.450(7) . ?
C8 C9 1.393(8) . ?
C8 C13 1.404(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(8) . ?
C14 C15 1.396(8) . ?
C14 C19 1.404(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.414(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(8) . ?
C19 C20 1.478(8) . ?
C21 C22 1.442(10) . ?
C21 C26 1.391(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.334(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.405(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.409(10) . ?
C25 C26 1.380(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.379(8) . ?
C28 C33 1.376(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.362(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(7) . ?
C34 C39 1.390(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.407(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.366(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(9) . ?
C39 H39 0.9300 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8497 . ?

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
N1 Pt1 P1 166.99(14) . . ?
N2 Pt1 P1 85.75(13) . . ?
N2 Pt1 N1 94.48(17) . . ?
C1 Pt1 P1 102.37(15) . . ?
C1 Pt1 N1 80.15(19) . . ?
C1 Pt1 N2 166.1(2) . . ?
C7 S1 C8 89.2(3) . . ?
C14 P1 Pt1 108.61(16) . . ?
C28 P1 Pt1 118.42(18) . . ?
C28 P1 C14 106.8(2) . . ?
C28 P1 C34 104.3(2) . . ?
C34 P1 Pt1 114.01(17) . . ?
C34 P1 C14 103.5(2) . . ?
C25 O1 C27 118.2(6) . . ?
C7 N1 Pt1 112.8(3) . . ?
C7 N1 C13 112.2(4) . . ?
C13 N1 Pt1 135.0(4) . . ?
C20 N2 Pt1 129.7(4) . . ?
C20 N2 C26 104.2(5) . . ?
C26 N2 Pt1 123.9(4) . . ?
C20 N3 C21 104.5(6) . . ?
C2 C1 Pt1 133.0(4) . . ?
C2 C1 C6 113.2(5) . . ?
C6 C1 Pt1 113.0(4) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(5) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(6) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 113.7(5) . . ?
C5 C6 C1 123.5(5) . . ?
C5 C6 C7 122.7(5) . . ?
N1 C7 S1 115.4(4) . . ?
N1 C7 C6 117.8(5) . . ?
C6 C7 S1 126.7(4) . . ?
C9 C8 S1 129.0(5) . . ?
C9 C8 C13 120.8(6) . . ?
C13 C8 S1 110.2(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.4(6) . . ?
C13 C12 H12 120.8 . . ?
N1 C13 C8 112.9(5) . . ?
C12 C13 N1 127.0(5) . . ?
C12 C13 C8 120.0(5) . . ?
C15 C14 P1 116.3(4) . . ?
C15 C14 C19 119.3(5) . . ?
C19 C14 P1 124.4(4) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(6) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.2(6) . . ?
C19 C18 H18 118.9 . . ?
C14 C19 C20 123.4(5) . . ?
C18 C19 C14 118.7(5) . . ?
C18 C19 C20 117.7(5) . . ?
N2 C20 C19 123.6(5) . . ?
N3 C20 N2 114.8(5) . . ?
N3 C20 C19 121.4(5) . . ?
N3 C21 C22 128.3(7) . . ?
N3 C21 C26 108.9(5) . . ?
C26 C21 C22 122.8(7) . . ?
C21 C22 H22 122.6 . . ?
C23 C22 C21 114.8(9) . . ?
C23 C22 H22 122.6 . . ?
C22 C23 H23 117.6 . . ?
C22 C23 C24 124.7(8) . . ?
C24 C23 H23 117.6 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(8) . . ?
C25 C24 H24 120.3 . . ?
O1 C25 C24 124.6(7) . . ?
O1 C25 C26 116.9(6) . . ?
C26 C25 C24 118.5(7) . . ?
C21 C26 N2 107.5(6) . . ?
C25 C26 N2 132.7(6) . . ?
C25 C26 C21 119.8(6) . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P1 122.6(5) . . ?
C33 C28 P1 117.6(4) . . ?
C33 C28 C29 119.6(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(7) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(7) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(7) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 118.1(7) . . ?
C33 C32 H32 121.0 . . ?
C28 C33 C32 120.7(6) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 P1 123.4(5) . . ?
C35 C34 C39 119.1(5) . . ?
C39 C34 P1 117.4(4) . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(6) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(7) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(6) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(7) . . ?
C39 C38 H38 120.7 . . ?
C34 C39 H39 119.2 . . ?
C38 C39 C34 121.6(7) . . ?
C38 C39 H39 119.2 . . ?
H2A O2 H2B 104.5 . . ?

_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_btooch3
_database_code_depnum_ccdc_archive 'CCDC 2101059'
loop_
_audit_author_name
_audit_author_address
'Chenxia Du'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H28 N3 O2 P Pt S, C H Cl3, C H4 O'
_chemical_formula_sum            'C41 H33 Cl3 N3 O3 P Pt S'
_chemical_formula_weight         980.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P Cu'
_chemical_oxdiff_usercomment     'C H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.02219(7)
_cell_length_b                   13.13260(6)
_cell_length_c                   21.37276(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.1698(4)
_cell_angle_gamma                90
_cell_volume                     3873.91(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16967
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9800
_cell_measurement_theta_min      3.1530
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.300
_exptl_absorpt_coefficient_mu    9.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21243
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.506
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  14.00   0.50    0.50    --    0.00  57.00 -30.00   66
  2  ω     24.00  49.00   0.50    0.50    --    0.00  57.00  90.00   50
  3  ω    -28.00  89.00   0.50    0.50    --    0.00  57.00-180.00  234
  4  ω     36.00  65.00   0.50    0.50    --    0.00  57.00 -30.00   58
  5  ω      8.00  83.00   0.50    0.50    --   97.60 -30.00 120.00  150
  6  ω     44.00 135.00   0.50    0.50    --   97.60 -82.00 -60.00  182
  7  ω     78.00 104.00   0.50    0.50    --   97.60 -61.00 120.00   52
  8  ω     14.00  40.00   0.50    0.50    --   97.60 -82.00  30.00   52
  9  ω    103.00 187.00   0.50    0.50    --   97.60  30.00 -30.00  168
 10  ω     73.00 133.00   0.50    0.50    --   97.60 -82.00   0.00  120
 11  ω     90.00 135.00   0.50    0.50    --   97.60 -82.00  30.00   90
 12  ω      9.00 126.00   0.50    0.50    --   97.60 -61.00-150.00  234
 13  ω     75.00 100.00   0.50    0.50    --   97.60 -61.00   0.00   50
 14  ω     34.00  60.00   0.50    0.50    --   97.60 -61.00 120.00   52
 15  ω      9.00 110.00   0.50    0.50    --   97.60 -45.00-150.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0220432000
_diffrn_orient_matrix_UB_12      0.0743400000
_diffrn_orient_matrix_UB_13      0.0513481000
_diffrn_orient_matrix_UB_21      0.0109788000
_diffrn_orient_matrix_UB_22      0.0905490000
_diffrn_orient_matrix_UB_23      -0.0440261000
_diffrn_orient_matrix_UB_31      -0.1088579000
_diffrn_orient_matrix_UB_32      -0.0059285000
_diffrn_orient_matrix_UB_33      -0.0280878000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6659
_reflns_number_total             6897
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.048
_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)+(0.0366P)²+6.8945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C41(H41)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C40(H40A,H40B,H40C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_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 0.23383(2) 0.45892(2) 0.53670(2) 0.02651(6) Uani 1 1 d . . . . .
S1 S -0.03336(7) 0.43967(9) 0.38918(5) 0.0463(2) Uani 1 1 d . . . . .
P1 P 0.35554(6) 0.65099(6) 0.59895(4) 0.02527(17) Uani 1 1 d . . . . .
O1 O 0.30662(16) 0.60462(18) 0.53536(11) 0.0324(5) Uani 1 1 d . . . . .
O2 O 0.56490(19) 0.2483(2) 0.75084(13) 0.0440(6) Uani 1 1 d . . . . .
N1 N 0.1277(2) 0.4874(2) 0.46121(13) 0.0320(6) Uani 1 1 d . . . . .
N2 N 0.3361(2) 0.4180(2) 0.60970(13) 0.0275(6) Uani 1 1 d . . . . .
N3 N 0.41299(19) 0.3967(2) 0.71175(13) 0.0284(6) Uani 1 1 d . . . . .
C1 C 0.1544(3) 0.3370(3) 0.54266(17) 0.0355(8) Uani 1 1 d . . . . .
C2 C 0.1682(3) 0.2590(3) 0.58725(19) 0.0424(9) Uani 1 1 d . . . . .
H2 H 0.2257 0.2564 0.6166 0.051 Uiso 1 1 calc R . . . .
C3 C 0.0982(4) 0.1847(3) 0.5891(2) 0.0540(11) Uani 1 1 d . . . . .
H3 H 0.1092 0.1336 0.6197 0.065 Uiso 1 1 calc R . . . .
C4 C 0.0111(3) 0.1859(4) 0.5454(2) 0.0571(12) Uani 1 1 d . . . . .
H4 H -0.0356 0.1361 0.5468 0.068 Uiso 1 1 calc R . . . .
C5 C -0.0043(3) 0.2613(3) 0.5006(2) 0.0490(10) Uani 1 1 d . . . . .
H5 H -0.0618 0.2625 0.4713 0.059 Uiso 1 1 calc R . . . .
C6 C 0.0652(3) 0.3358(3) 0.49859(17) 0.0368(8) Uani 1 1 d . . . . .
C7 C 0.0568(2) 0.4185(3) 0.45366(16) 0.0335(7) Uani 1 1 d . . . . .
C8 C 0.1147(3) 0.5600(3) 0.41319(17) 0.0351(8) Uani 1 1 d . . . . .
C9 C 0.1766(3) 0.6402(3) 0.40530(19) 0.0409(8) Uani 1 1 d . . . . .
H9 H 0.2335 0.6506 0.4342 0.049 Uiso 1 1 calc R . . . .
C10 C 0.1515(3) 0.7035(3) 0.3538(2) 0.0523(10) Uani 1 1 d . . . . .
H10 H 0.1925 0.7568 0.3476 0.063 Uiso 1 1 calc R . . . .
C11 C 0.0657(4) 0.6891(4) 0.3107(2) 0.0630(13) Uani 1 1 d . . . . .
H11 H 0.0505 0.7334 0.2764 0.076 Uiso 1 1 calc R . . . .
C12 C 0.0032(3) 0.6111(4) 0.3174(2) 0.0587(12) Uani 1 1 d . . . . .
H12 H -0.0541 0.6023 0.2886 0.070 Uiso 1 1 calc R . . . .
C13 C 0.0286(3) 0.5452(3) 0.3691(2) 0.0462(10) Uani 1 1 d . . . . .
C14 C 0.2896(2) 0.6285(2) 0.66336(15) 0.0271(6) Uani 1 1 d . . . . .
C15 C 0.2393(3) 0.7079(3) 0.68599(17) 0.0337(7) Uani 1 1 d . . . . .
H15 H 0.2388 0.7719 0.6673 0.040 Uiso 1 1 calc R . . . .
C16 C 0.1899(3) 0.6927(3) 0.73603(18) 0.0397(8) Uani 1 1 d . . . . .
H16 H 0.1547 0.7458 0.7497 0.048 Uiso 1 1 calc R . . . .
C17 C 0.1929(3) 0.5991(3) 0.76537(18) 0.0401(8) Uani 1 1 d . . . . .
H17 H 0.1610 0.5894 0.7995 0.048 Uiso 1 1 calc R . . . .
C18 C 0.2434(3) 0.5195(3) 0.74406(17) 0.0333(7) Uani 1 1 d . . . . .
H18 H 0.2457 0.4567 0.7644 0.040 Uiso 1 1 calc R . . . .
C19 C 0.2907(2) 0.5322(2) 0.69241(16) 0.0274(7) Uani 1 1 d . . . . .
C20 C 0.3455(2) 0.4468(2) 0.67166(16) 0.0260(7) Uani 1 1 d . . . . .
C21 C 0.4063(2) 0.3441(2) 0.60957(17) 0.0298(7) Uani 1 1 d . . . . .
C22 C 0.4321(3) 0.2873(3) 0.55920(19) 0.0375(8) Uani 1 1 d . . . . .
H22 H 0.4002 0.2952 0.5175 0.045 Uiso 1 1 calc R . . . .
C23 C 0.5072(3) 0.2193(3) 0.5752(2) 0.0435(9) Uani 1 1 d . . . . .
H23 H 0.5280 0.1820 0.5431 0.052 Uiso 1 1 calc R . . . .
C24 C 0.5535(3) 0.2043(3) 0.6382(2) 0.0433(9) Uani 1 1 d . . . . .
H24 H 0.6032 0.1567 0.6468 0.052 Uiso 1 1 calc R . . . .
C25 C 0.5269(3) 0.2586(3) 0.68795(19) 0.0356(8) Uani 1 1 d . . . . .
C26 C 0.4527(2) 0.3316(2) 0.67240(17) 0.0299(7) Uani 1 1 d . . . . .
C27 C 0.6265(3) 0.1619(3) 0.7678(2) 0.0590(12) Uani 1 1 d . . . . .
H27A H 0.6839 0.1688 0.7493 0.088 Uiso 1 1 calc GR . . . .
H27B H 0.5927 0.1010 0.7521 0.088 Uiso 1 1 calc GR . . . .
H27C H 0.6443 0.1582 0.8132 0.088 Uiso 1 1 calc GR . . . .
C28 C 0.4766(2) 0.6062(2) 0.62446(15) 0.0263(6) Uani 1 1 d . . . . .
C29 C 0.5203(2) 0.6015(2) 0.68845(16) 0.0299(7) Uani 1 1 d . . . . .
H29 H 0.4865 0.6231 0.7198 0.036 Uiso 1 1 calc R . . . .
C30 C 0.6134(3) 0.5650(3) 0.70517(18) 0.0359(8) Uani 1 1 d . . . . .
H30 H 0.6426 0.5629 0.7477 0.043 Uiso 1 1 calc R . . . .
C31 C 0.6635(3) 0.5315(3) 0.6589(2) 0.0417(9) Uani 1 1 d . . . . .
H31 H 0.7258 0.5055 0.6706 0.050 Uiso 1 1 calc R . . . .
C32 C 0.6215(3) 0.5364(3) 0.5955(2) 0.0437(9) Uani 1 1 d . . . . .
H32 H 0.6558 0.5152 0.5644 0.052 Uiso 1 1 calc R . . . .
C33 C 0.5276(3) 0.5733(3) 0.57835(17) 0.0355(8) Uani 1 1 d . . . . .
H33 H 0.4989 0.5759 0.5357 0.043 Uiso 1 1 calc R . . . .
C34 C 0.3603(2) 0.7867(2) 0.58862(16) 0.0308(7) Uani 1 1 d . . . . .
C35 C 0.4385(3) 0.8438(3) 0.61692(19) 0.0422(9) Uani 1 1 d . . . . .
H35 H 0.4922 0.8121 0.6407 0.051 Uiso 1 1 calc R . . . .
C36 C 0.4369(4) 0.9489(3) 0.6098(2) 0.0567(12) Uani 1 1 d . . . . .
H36 H 0.4900 0.9875 0.6285 0.068 Uiso 1 1 calc R . . . .
C37 C 0.3567(4) 0.9962(3) 0.5752(2) 0.0548(11) Uani 1 1 d . . . . .
H37 H 0.3556 1.0667 0.5713 0.066 Uiso 1 1 calc R . . . .
C38 C 0.2790(3) 0.9402(3) 0.5467(2) 0.0495(10) Uani 1 1 d . . . . .
H38 H 0.2253 0.9726 0.5234 0.059 Uiso 1 1 calc R . . . .
C39 C 0.2802(3) 0.8351(3) 0.55239(19) 0.0425(9) Uani 1 1 d . . . . .
H39 H 0.2279 0.7968 0.5322 0.051 Uiso 1 1 calc R . . . .
Cl1 Cl 0.73565(13) 0.30950(13) 0.91661(7) 0.0912(5) Uani 1 1 d . . . . .
Cl2 Cl 0.74977(12) 0.52148(12) 0.88510(7) 0.0793(4) Uani 1 1 d . . . . .
Cl3 Cl 0.79647(9) 0.37004(12) 0.79850(7) 0.0730(3) Uani 1 1 d . . . . .
C41 C 0.7227(3) 0.3987(4) 0.8546(2) 0.0552(11) Uani 1 1 d . . . . .
H41 H 0.6550 0.3980 0.8329 0.066 Uiso 1 1 calc R . . . .
O3 O 0.5052(2) 0.4717(2) 0.82830(14) 0.0491(7) Uani 1 1 d . . . . .
H3A H 0.4789 0.4531 0.7928 0.074 Uiso 1 1 calc GR . . . .
C40 C 0.4737(4) 0.4109(4) 0.8742(2) 0.0619(12) Uani 1 1 d . . . . .
H40A H 0.4802 0.3405 0.8638 0.093 Uiso 1 1 calc GR . . . .
H40B H 0.4069 0.4257 0.8753 0.093 Uiso 1 1 calc GR . . . .
H40C H 0.5122 0.4249 0.9151 0.093 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.171(2) . ?
Pt1 N1 2.027(3) . ?
Pt1 N2 1.997(3) . ?
Pt1 C1 1.968(4) . ?
S1 C7 1.720(4) . ?
S1 C13 1.729(5) . ?
P1 O1 1.536(2) . ?
P1 C14 1.813(3) . ?
P1 C28 1.788(3) . ?
P1 C34 1.799(3) . ?
O2 C25 1.362(5) . ?
O2 C27 1.433(5) . ?
N1 C7 1.334(5) . ?
N1 C8 1.389(5) . ?
N2 C20 1.361(4) . ?
N2 C21 1.382(4) . ?
N3 C20 1.333(4) . ?
N3 C26 1.383(4) . ?
C1 C2 1.390(5) . ?
C1 C6 1.427(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C6 C7 1.440(5) . ?
C8 C9 1.393(6) . ?
C8 C13 1.408(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.399(6) . ?
C14 C15 1.394(5) . ?
C14 C19 1.407(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(5) . ?
C19 C20 1.472(4) . ?
C21 C22 1.409(5) . ?
C21 C26 1.395(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.401(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(5) . ?
C25 C26 1.410(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.398(5) . ?
C28 C33 1.386(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(5) . ?
C34 C39 1.399(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.365(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(6) . ?
C39 H39 0.9300 . ?
Cl1 C41 1.754(5) . ?
Cl2 C41 1.755(5) . ?
Cl3 C41 1.758(5) . ?
C41 H41 0.9800 . ?
O3 H3A 0.8200 . ?
O3 C40 1.395(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
N1 Pt1 O1 96.17(11) . . ?
N2 Pt1 O1 88.47(10) . . ?
N2 Pt1 N1 175.01(11) . . ?
C1 Pt1 O1 172.25(12) . . ?
C1 Pt1 N1 81.79(14) . . ?
C1 Pt1 N2 93.84(13) . . ?
C7 S1 C13 89.91(19) . . ?
O1 P1 C14 113.53(14) . . ?
O1 P1 C28 113.03(14) . . ?
O1 P1 C34 107.75(15) . . ?
C28 P1 C14 107.37(15) . . ?
C28 P1 C34 108.01(15) . . ?
C34 P1 C14 106.86(15) . . ?
P1 O1 Pt1 118.38(14) . . ?
C25 O2 C27 116.2(3) . . ?
C7 N1 Pt1 113.4(2) . . ?
C7 N1 C8 112.2(3) . . ?
C8 N1 Pt1 134.2(2) . . ?
C20 N2 Pt1 128.2(2) . . ?
C20 N2 C21 104.5(3) . . ?
C21 N2 Pt1 126.9(2) . . ?
C20 N3 C26 103.3(3) . . ?
C2 C1 Pt1 129.2(3) . . ?
C2 C1 C6 116.4(3) . . ?
C6 C1 Pt1 114.0(3) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 113.0(3) . . ?
C5 C6 C1 121.7(4) . . ?
C5 C6 C7 125.3(4) . . ?
N1 C7 S1 114.4(3) . . ?
N1 C7 C6 117.4(3) . . ?
C6 C7 S1 128.2(3) . . ?
N1 C8 C9 127.2(3) . . ?
N1 C8 C13 112.6(4) . . ?
C9 C8 C13 120.2(4) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(4) . . ?
C13 C12 H12 121.1 . . ?
C8 C13 S1 110.7(3) . . ?
C12 C13 S1 128.5(4) . . ?
C12 C13 C8 120.8(4) . . ?
C15 C14 P1 119.9(3) . . ?
C15 C14 C19 119.1(3) . . ?
C19 C14 P1 121.0(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C20 121.1(3) . . ?
C18 C19 C14 119.2(3) . . ?
C18 C19 C20 119.6(3) . . ?
N2 C20 C19 122.6(3) . . ?
N3 C20 N2 115.1(3) . . ?
N3 C20 C19 122.1(3) . . ?
N2 C21 C22 130.7(3) . . ?
N2 C21 C26 107.0(3) . . ?
C26 C21 C22 122.3(3) . . ?
C21 C22 H22 121.9 . . ?
C23 C22 C21 116.2(4) . . ?
C23 C22 H22 121.9 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.3(4) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
O2 C25 C24 126.5(3) . . ?
O2 C25 C26 116.3(3) . . ?
C24 C25 C26 117.2(4) . . ?
N3 C26 C21 110.0(3) . . ?
N3 C26 C25 129.5(3) . . ?
C21 C26 C25 120.4(3) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P1 122.8(3) . . ?
C33 C28 P1 117.9(3) . . ?
C33 C28 C29 119.3(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(4) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C32 120.4(3) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 P1 122.0(3) . . ?
C35 C34 C39 119.6(3) . . ?
C39 C34 P1 118.3(3) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.8(4) . . ?
C38 C39 H39 120.1 . . ?
Cl1 C41 Cl2 110.3(3) . . ?
Cl1 C41 Cl3 112.2(3) . . ?
Cl1 C41 H41 108.2 . . ?
Cl2 C41 Cl3 109.6(2) . . ?
Cl2 C41 H41 108.2 . . ?
Cl3 C41 H41 108.2 . . ?
C40 O3 H3A 109.5 . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 C7 S1 -179.03(15) . . . . ?
Pt1 N1 C7 C6 -0.2(4) . . . . ?
Pt1 N1 C8 C9 -1.7(6) . . . . ?
Pt1 N1 C8 C13 177.4(3) . . . . ?
Pt1 N2 C20 N3 171.0(2) . . . . ?
Pt1 N2 C20 C19 -13.4(4) . . . . ?
Pt1 N2 C21 C22 7.9(5) . . . . ?
Pt1 N2 C21 C26 -171.9(2) . . . . ?
Pt1 C1 C2 C3 171.7(3) . . . . ?
Pt1 C1 C6 C5 -173.0(3) . . . . ?
Pt1 C1 C6 C7 6.9(4) . . . . ?
P1 C14 C15 C16 -178.8(3) . . . . ?
P1 C14 C19 C18 176.6(3) . . . . ?
P1 C14 C19 C20 0.2(4) . . . . ?
P1 C28 C29 C30 179.1(3) . . . . ?
P1 C28 C33 C32 -179.1(3) . . . . ?
P1 C34 C35 C36 -177.1(4) . . . . ?
P1 C34 C39 C38 176.1(3) . . . . ?
O1 P1 C14 C15 -106.8(3) . . . . ?
O1 P1 C14 C19 75.0(3) . . . . ?
O1 P1 C28 C29 -152.5(3) . . . . ?
O1 P1 C28 C33 26.2(3) . . . . ?
O1 P1 C34 C35 -142.4(3) . . . . ?
O1 P1 C34 C39 39.9(3) . . . . ?
O2 C25 C26 N3 1.2(5) . . . . ?
O2 C25 C26 C21 -177.0(3) . . . . ?
N1 C8 C9 C10 178.9(4) . . . . ?
N1 C8 C13 S1 -0.3(4) . . . . ?
N1 C8 C13 C12 179.9(4) . . . . ?
N2 C21 C22 C23 179.3(3) . . . . ?
N2 C21 C26 N3 -0.2(4) . . . . ?
N2 C21 C26 C25 178.2(3) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C1 C6 C7 S1 174.3(3) . . . . ?
C1 C6 C7 N1 -4.4(4) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
C2 C1 C6 C7 -179.4(3) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C4 C5 C6 C7 179.9(4) . . . . ?
C5 C6 C7 S1 -5.8(5) . . . . ?
C5 C6 C7 N1 175.5(3) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
C7 S1 C13 C8 -0.8(3) . . . . ?
C7 S1 C13 C12 178.9(4) . . . . ?
C7 N1 C8 C9 -177.5(3) . . . . ?
C7 N1 C8 C13 1.6(4) . . . . ?
C8 N1 C7 S1 -2.3(4) . . . . ?
C8 N1 C7 C6 176.6(3) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C8 C13 S1 178.9(3) . . . . ?
C9 C8 C13 C12 -0.9(6) . . . . ?
C9 C10 C11 C12 -0.5(8) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 S1 -178.6(4) . . . . ?
C11 C12 C13 C8 1.1(7) . . . . ?
C13 S1 C7 N1 1.8(3) . . . . ?
C13 S1 C7 C6 -176.9(3) . . . . ?
C13 C8 C9 C10 -0.1(6) . . . . ?
C14 P1 O1 Pt1 -36.6(2) . . . . ?
C14 P1 C28 C29 -26.5(3) . . . . ?
C14 P1 C28 C33 152.2(3) . . . . ?
C14 P1 C34 C35 95.3(3) . . . . ?
C14 P1 C34 C39 -82.5(3) . . . . ?
C14 C15 C16 C17 2.2(6) . . . . ?
C14 C19 C20 N2 -51.4(4) . . . . ?
C14 C19 C20 N3 123.8(3) . . . . ?
C15 C14 C19 C18 -1.5(5) . . . . ?
C15 C14 C19 C20 -177.9(3) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 C18 C19 C14 2.2(5) . . . . ?
C17 C18 C19 C20 178.7(3) . . . . ?
C18 C19 C20 N2 132.2(3) . . . . ?
C18 C19 C20 N3 -52.6(5) . . . . ?
C19 C14 C15 C16 -0.7(5) . . . . ?
C20 N2 C21 C22 -179.1(3) . . . . ?
C20 N2 C21 C26 1.2(3) . . . . ?
C20 N3 C26 C21 -0.9(3) . . . . ?
C20 N3 C26 C25 -179.1(3) . . . . ?
C21 N2 C20 N3 -1.9(4) . . . . ?
C21 N2 C20 C19 173.7(3) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C22 C21 C26 N3 180.0(3) . . . . ?
C22 C21 C26 C25 -1.5(5) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C23 C24 C25 O2 178.1(3) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C24 C25 C26 N3 -179.1(3) . . . . ?
C24 C25 C26 C21 2.8(5) . . . . ?
C26 N3 C20 N2 1.7(4) . . . . ?
C26 N3 C20 C19 -173.8(3) . . . . ?
C26 C21 C22 C23 -1.0(5) . . . . ?
C27 O2 C25 C24 -11.1(5) . . . . ?
C27 O2 C25 C26 168.6(3) . . . . ?
C28 P1 O1 Pt1 86.00(17) . . . . ?
C28 P1 C14 C15 127.5(3) . . . . ?
C28 P1 C14 C19 -50.6(3) . . . . ?
C28 P1 C34 C35 -20.0(4) . . . . ?
C28 P1 C34 C39 162.3(3) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C29 C28 C33 C32 -0.3(5) . . . . ?
C29 C30 C31 C32 1.4(6) . . . . ?
C30 C31 C32 C33 -1.4(6) . . . . ?
C31 C32 C33 C28 0.8(6) . . . . ?
C33 C28 C29 C30 0.4(5) . . . . ?
C34 P1 O1 Pt1 -154.74(15) . . . . ?
C34 P1 C14 C15 11.8(3) . . . . ?
C34 P1 C14 C19 -166.3(3) . . . . ?
C34 P1 C28 C29 88.4(3) . . . . ?
C34 P1 C28 C33 -92.9(3) . . . . ?
C34 C35 C36 C37 0.9(7) . . . . ?
C35 C34 C39 C38 -1.7(6) . . . . ?
C35 C36 C37 C38 -1.2(8) . . . . ?
C36 C37 C38 C39 0.0(7) . . . . ?
C37 C38 C39 C34 1.4(7) . . . . ?
C39 C34 C35 C36 0.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.591
_oxdiff_exptl_absorpt_empirical_full_min 0.723
####################################################################### 
# 
# 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_btmoch3hy
_database_code_depnum_ccdc_archive 'CCDC 2101055'
loop_
_audit_author_name
_audit_author_address
'Chenxia Du'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H28 N3 O P Pt S, C H4 O'
_chemical_formula_sum            'C40 H31 N3 O2 P Pt S'
_chemical_formula_weight         843.80
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1632(2)
_cell_length_b                   18.2105(4)
_cell_length_c                   18.5907(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.612(2)
_cell_angle_gamma                90
_cell_volume                     3673.10(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      70.7720
_cell_measurement_theta_min      4.0690
_shelx_estimated_absorpt_T_max   0.285
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    8.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         4.075
_diffrn_ambient_temperature      291.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  11.00   1.00    1.00    --    0.00  19.00 -30.00   28
  2  ω    -53.00 -12.00   1.00    1.00    --  -33.50 -37.00 120.00   41
  3  ω     59.00  85.00   1.00    1.00    --   36.47 178.00 -60.00   26
  4  ω    -28.00  20.00   1.00    1.00    --   36.47 -19.00-120.00   48
  5  ω     44.00  70.00   1.00    1.00    --   36.47 -99.00  30.00   26
  6  ω     -3.00  56.00   1.00    1.00    --   36.47 -99.00 150.00   59
  7  ω     49.00  74.00   1.00    1.00    --   36.47 -19.00-120.00   25
  8  ω     31.00  75.00   1.00    1.00    --   36.47 -99.00-180.00   44
  9  ω      8.00 102.00   1.00    1.00    --   36.47  77.00 -60.00   94
 10  ω    -32.00  53.00   1.00    1.00    --   36.47 -57.00 -30.00   85
 11  ω     79.00 159.00   1.00    1.50    --  108.00  77.00 -30.00   80
 12  ω     70.00 137.00   1.00    1.50    --  108.00 -77.00 -30.00   67
 13  ω    106.00 132.00   1.00    1.50    --  108.00 111.00 150.00   26
 14  ω     45.00  75.00   1.00    1.50    --  108.00-111.00-180.00   30
 15  ω     53.00 114.00   1.00    1.50    --  108.00 -30.00  30.00   61
 16  ω     58.00 103.00   1.00    1.50    --  108.00-111.00 -90.00   45
 17  ω     41.00 126.00   1.00    1.50    --  108.00 -61.00-120.00   85
 18  ω     79.00 112.00   1.00    1.50    --  108.00-111.00 -30.00   33
 19  ω     81.00 112.00   1.00    1.50    --  108.00-111.00-180.00   31
 20  ω     89.00 163.00   1.00    1.50    --  108.00  45.00  90.00   74
 21  ω     43.00  76.00   1.00    1.50    --  108.00 -94.00-180.00   33
 22  ω    100.00 139.00   1.00    1.50    --  108.00 111.00-180.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1416129000
_diffrn_orient_matrix_UB_12      -0.0058609000
_diffrn_orient_matrix_UB_13      -0.0194626000
_diffrn_orient_matrix_UB_21      0.0098711000
_diffrn_orient_matrix_UB_22      -0.0843040000
_diffrn_orient_matrix_UB_23      0.0054031000
_diffrn_orient_matrix_UB_31      0.0004419000
_diffrn_orient_matrix_UB_32      0.0040879000
_diffrn_orient_matrix_UB_33      0.0828423000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5099
_reflns_number_total             6487
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.038
_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)+(0.0483P)²+0.7079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C40
 1.45 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C24(H24), C25(H25), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39)
3.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C40(H40A,H40B,H40C)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_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 0.64813(2) 0.75377(2) 0.49732(2) 0.03928(9) Uani 1 1 d . . . . .
S1 S 0.82792(17) 0.79963(11) 0.30808(9) 0.0769(5) Uani 1 1 d . . . . .
P1 P 0.49792(12) 0.74180(7) 0.55472(7) 0.0392(3) Uani 1 1 d . . . . .
O1 O 1.2201(4) 0.6454(3) 0.7182(3) 0.0803(14) Uani 1 1 d . . . . .
N1 N 0.7688(4) 0.7500(2) 0.4257(2) 0.0457(10) Uani 1 1 d . . . . .
N2 N 0.7340(4) 0.6738(2) 0.5719(2) 0.0415(9) Uani 1 1 d . . . . .
N3 N 0.7807(4) 0.5775(2) 0.6503(2) 0.0493(10) Uani 1 1 d . . . . .
C1 C 0.5946(5) 0.8464(3) 0.4379(3) 0.0460(12) Uani 1 1 d . . . . .
C2 C 0.5134(5) 0.9009(3) 0.4476(3) 0.0572(14) Uani 1 1 d . . . . .
H2 H 0.4646 0.8932 0.4812 0.069 Uiso 1 1 calc R . . . .
C3 C 0.5026(6) 0.9673(3) 0.4085(4) 0.0717(18) Uani 1 1 d . . . . .
H3 H 0.4483 1.0031 0.4170 0.086 Uiso 1 1 calc R . . . .
C4 C 0.5718(7) 0.9797(4) 0.3577(4) 0.081(2) Uani 1 1 d . . . . .
H4 H 0.5633 1.0236 0.3314 0.097 Uiso 1 1 calc R . . . .
C5 C 0.6529(6) 0.9279(4) 0.3457(4) 0.079(2) Uani 1 1 d . . . . .
H5 H 0.6993 0.9362 0.3110 0.095 Uiso 1 1 calc R . . . .
C6 C 0.6661(5) 0.8619(3) 0.3861(3) 0.0568(14) Uani 1 1 d . . . . .
C7 C 0.7501(5) 0.8057(4) 0.3784(3) 0.0566(15) Uani 1 1 d . . . . .
C8 C 0.8869(6) 0.7158(4) 0.3431(4) 0.0700(19) Uani 1 1 d . . . . .
C9 C 0.9626(7) 0.6682(5) 0.3150(4) 0.092(3) Uani 1 1 d . . . . .
H9 H 0.9902 0.6810 0.2732 0.111 Uiso 1 1 calc R . . . .
C10 C 0.9955(7) 0.6029(5) 0.3494(5) 0.096(3) Uani 1 1 d . . . . .
H10 H 1.0487 0.5717 0.3324 0.115 Uiso 1 1 calc R . . . .
C11 C 0.9497(6) 0.5824(4) 0.4104(4) 0.087(2) Uani 1 1 d . . . . .
H11 H 0.9696 0.5365 0.4317 0.104 Uiso 1 1 calc R . . . .
C12 C 0.8758(5) 0.6287(3) 0.4395(3) 0.0610(15) Uani 1 1 d . . . . .
H12 H 0.8468 0.6152 0.4805 0.073 Uiso 1 1 calc R . . . .
C13 C 0.8460(5) 0.6960(3) 0.4056(3) 0.0539(14) Uani 1 1 d . . . . .
C14 C 0.4644(5) 0.6439(3) 0.5613(3) 0.0455(12) Uani 1 1 d . . . . .
C15 C 0.3433(5) 0.6200(3) 0.5461(3) 0.0578(14) Uani 1 1 d . . . . .
H15 H 0.2795 0.6534 0.5302 0.069 Uiso 1 1 calc R . . . .
C16 C 0.3164(7) 0.5464(4) 0.5544(4) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.2350 0.5305 0.5444 0.095 Uiso 1 1 calc R . . . .
C17 C 0.4101(6) 0.4978(4) 0.5773(4) 0.078(2) Uani 1 1 d . . . . .
H17 H 0.3918 0.4484 0.5822 0.093 Uiso 1 1 calc R . . . .
C18 C 0.5317(6) 0.5201(3) 0.5933(3) 0.0628(16) Uani 1 1 d . . . . .
H18 H 0.5942 0.4860 0.6098 0.075 Uiso 1 1 calc R . . . .
C19 C 0.5614(5) 0.5938(3) 0.5848(3) 0.0486(12) Uani 1 1 d . . . . .
C20 C 0.6935(5) 0.6147(3) 0.6025(3) 0.0436(11) Uani 1 1 d . . . . .
C21 C 0.8866(5) 0.6160(3) 0.6527(3) 0.0465(12) Uani 1 1 d . . . . .
C22 C 1.0071(5) 0.6029(3) 0.6930(3) 0.0544(14) Uani 1 1 d . . . . .
H22 H 1.0264 0.5627 0.7244 0.065 Uiso 1 1 calc R . . . .
C23 C 1.0954(5) 0.6518(4) 0.6841(3) 0.0576(15) Uani 1 1 d . . . . .
C24 C 1.0696(6) 0.7134(4) 0.6380(3) 0.0622(15) Uani 1 1 d . . . . .
H24 H 1.1326 0.7455 0.6342 0.075 Uiso 1 1 calc R . . . .
C25 C 0.9515(5) 0.7264(3) 0.5986(3) 0.0521(13) Uani 1 1 d . . . . .
H25 H 0.9330 0.7671 0.5677 0.063 Uiso 1 1 calc R . . . .
C26 C 0.8601(5) 0.6773(3) 0.6060(3) 0.0439(11) Uani 1 1 d . . . . .
C27 C 1.2625(7) 0.5797(5) 0.7528(5) 0.105(3) Uani 1 1 d . . . . .
H27A H 1.2368 0.5397 0.7190 0.158 Uiso 1 1 calc GR . . . .
H27B H 1.2291 0.5732 0.7955 0.158 Uiso 1 1 calc GR . . . .
H27C H 1.3509 0.5807 0.7678 0.158 Uiso 1 1 calc GR . . . .
C28 C 0.5282(5) 0.7735(3) 0.6492(3) 0.0455(12) Uani 1 1 d . . . . .
C29 C 0.4666(6) 0.7408(4) 0.6992(3) 0.0612(16) Uani 1 1 d . . . . .
H29 H 0.4152 0.7007 0.6843 0.073 Uiso 1 1 calc R . . . .
C30 C 0.4821(7) 0.7679(5) 0.7695(4) 0.079(2) Uani 1 1 d . . . . .
H30 H 0.4404 0.7468 0.8021 0.095 Uiso 1 1 calc R . . . .
C31 C 0.5582(8) 0.8251(5) 0.7909(4) 0.087(2) Uani 1 1 d . . . . .
H31 H 0.5689 0.8426 0.8390 0.104 Uiso 1 1 calc R . . . .
C32 C 0.6207(7) 0.8589(4) 0.7447(4) 0.087(2) Uani 1 1 d . . . . .
H32 H 0.6716 0.8989 0.7612 0.105 Uiso 1 1 calc R . . . .
C33 C 0.6068(6) 0.8320(3) 0.6714(3) 0.0637(16) Uani 1 1 d . . . . .
H33 H 0.6493 0.8532 0.6393 0.076 Uiso 1 1 calc R . . . .
C34 C 0.3500(5) 0.7819(3) 0.5101(3) 0.0509(13) Uani 1 1 d . . . . .
C35 C 0.2875(5) 0.8286(4) 0.5467(4) 0.0670(17) Uani 1 1 d . . . . .
H35 H 0.3186 0.8379 0.5968 0.080 Uiso 1 1 calc R . . . .
C36 C 0.1789(7) 0.8620(5) 0.5097(5) 0.095(3) Uani 1 1 d . . . . .
H36 H 0.1380 0.8946 0.5341 0.114 Uiso 1 1 calc R . . . .
C37 C 0.1330(7) 0.8458(6) 0.4361(6) 0.112(3) Uani 1 1 d . . . . .
H37 H 0.0593 0.8671 0.4109 0.134 Uiso 1 1 calc R . . . .
C38 C 0.1935(7) 0.7992(5) 0.3995(4) 0.095(3) Uani 1 1 d . . . . .
H38 H 0.1610 0.7894 0.3496 0.114 Uiso 1 1 calc R . . . .
C39 C 0.3017(6) 0.7665(4) 0.4353(3) 0.0664(17) Uani 1 1 d . . . . .
H39 H 0.3424 0.7345 0.4101 0.080 Uiso 1 1 calc R . . . .
O2 O 1.1770(6) 0.5333(3) 0.2439(3) 0.1013(19) Uani 1 1 d D . . . .
H2A H 1.2040 0.5004 0.2735 0.152 Uiso 1 1 calc GR . . . .
C40 C 1.2503(8) 0.5933(5) 0.2599(6) 0.123(4) Uani 1 1 d D . . . .
H40A H 1.2232 0.6301 0.2227 0.184 Uiso 1 1 calc GR . . . .
H40B H 1.3339 0.5799 0.2610 0.184 Uiso 1 1 calc GR . . . .
H40C H 1.2458 0.6123 0.3074 0.184 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2001(12) . ?
Pt1 N1 2.106(4) . ?
Pt1 N2 2.082(4) . ?
Pt1 C1 2.028(5) . ?
S1 C7 1.735(5) . ?
S1 C8 1.727(8) . ?
P1 C14 1.831(5) . ?
P1 C28 1.804(5) . ?
P1 C34 1.817(6) . ?
O1 C23 1.391(6) . ?
O1 C27 1.389(9) . ?
N1 C7 1.327(7) . ?
N1 C13 1.414(7) . ?
N2 C20 1.345(6) . ?
N2 C26 1.403(6) . ?
N3 C20 1.337(6) . ?
N3 C21 1.366(6) . ?
C1 C2 1.385(7) . ?
C1 C6 1.415(7) . ?
C2 C3 1.402(8) . ?
C3 C4 1.372(9) . ?
C4 C5 1.361(10) . ?
C5 C6 1.407(8) . ?
C6 C7 1.418(8) . ?
C8 C9 1.395(9) . ?
C8 C13 1.393(7) . ?
C9 C10 1.360(11) . ?
C10 C11 1.399(10) . ?
C11 C12 1.376(8) . ?
C12 C13 1.382(8) . ?
C14 C15 1.385(7) . ?
C14 C19 1.405(7) . ?
C15 C16 1.390(8) . ?
C16 C17 1.359(9) . ?
C17 C18 1.382(8) . ?
C18 C19 1.401(7) . ?
C19 C20 1.483(7) . ?
C21 C22 1.398(7) . ?
C21 C26 1.403(7) . ?
C22 C23 1.367(8) . ?
C23 C24 1.400(8) . ?
C24 C25 1.370(8) . ?
C25 C26 1.387(7) . ?
C28 C29 1.410(8) . ?
C28 C33 1.380(8) . ?
C29 C30 1.369(9) . ?
C30 C31 1.345(10) . ?
C31 C32 1.373(10) . ?
C32 C33 1.423(8) . ?
C34 C35 1.377(8) . ?
C34 C39 1.397(7) . ?
C35 C36 1.385(9) . ?
C36 C37 1.376(11) . ?
C37 C38 1.363(12) . ?
C38 C39 1.370(10) . ?
O2 C40 1.356(7) . ?

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
N1 Pt1 P1 167.75(12) . . ?
N2 Pt1 P1 83.78(11) . . ?
N2 Pt1 N1 97.77(16) . . ?
C1 Pt1 P1 100.75(15) . . ?
C1 Pt1 N1 80.39(19) . . ?
C1 Pt1 N2 167.14(19) . . ?
C8 S1 C7 89.2(3) . . ?
C14 P1 Pt1 108.65(16) . . ?
C28 P1 Pt1 116.81(19) . . ?
C28 P1 C14 103.9(2) . . ?
C28 P1 C34 104.9(2) . . ?
C34 P1 Pt1 116.96(17) . . ?
C34 P1 C14 104.1(3) . . ?
C27 O1 C23 118.6(6) . . ?
C7 N1 Pt1 111.7(4) . . ?
C7 N1 C13 111.5(5) . . ?
C13 N1 Pt1 135.2(4) . . ?
C20 N2 Pt1 134.0(4) . . ?
C20 N2 C26 104.2(4) . . ?
C26 N2 Pt1 121.7(3) . . ?
C20 N3 C21 104.5(4) . . ?
C2 C1 Pt1 130.0(4) . . ?
C2 C1 C6 116.0(5) . . ?
C6 C1 Pt1 113.3(4) . . ?
C1 C2 C3 121.9(6) . . ?
C4 C3 C2 120.4(7) . . ?
C5 C4 C3 120.1(6) . . ?
C4 C5 C6 119.7(6) . . ?
C1 C6 C7 114.6(5) . . ?
C5 C6 C1 121.9(6) . . ?
C5 C6 C7 123.5(6) . . ?
N1 C7 S1 115.0(5) . . ?
N1 C7 C6 119.3(5) . . ?
C6 C7 S1 125.6(4) . . ?
C9 C8 S1 128.2(6) . . ?
C13 C8 S1 111.9(5) . . ?
C13 C8 C9 119.9(7) . . ?
C10 C9 C8 119.2(7) . . ?
C9 C10 C11 120.4(7) . . ?
C12 C11 C10 121.5(8) . . ?
C11 C12 C13 117.8(6) . . ?
C8 C13 N1 112.3(6) . . ?
C12 C13 N1 126.3(5) . . ?
C12 C13 C8 121.2(6) . . ?
C15 C14 P1 119.9(4) . . ?
C15 C14 C19 120.2(5) . . ?
C19 C14 P1 119.9(4) . . ?
C14 C15 C16 120.5(6) . . ?
C17 C16 C15 119.5(6) . . ?
C16 C17 C18 121.3(6) . . ?
C17 C18 C19 120.3(6) . . ?
C14 C19 C20 123.8(5) . . ?
C18 C19 C14 118.2(5) . . ?
C18 C19 C20 118.1(5) . . ?
N2 C20 C19 121.8(5) . . ?
N3 C20 N2 115.0(5) . . ?
N3 C20 C19 123.2(5) . . ?
N3 C21 C22 130.3(5) . . ?
N3 C21 C26 109.5(5) . . ?
C22 C21 C26 120.2(5) . . ?
C23 C22 C21 117.1(5) . . ?
O1 C23 C24 112.7(6) . . ?
C22 C23 O1 124.3(6) . . ?
C22 C23 C24 123.0(5) . . ?
C25 C24 C23 120.0(6) . . ?
C24 C25 C26 118.2(5) . . ?
C21 C26 N2 106.7(5) . . ?
C25 C26 N2 131.8(5) . . ?
C25 C26 C21 121.5(5) . . ?
C29 C28 P1 119.8(4) . . ?
C33 C28 P1 119.8(4) . . ?
C33 C28 C29 120.2(5) . . ?
C30 C29 C28 120.3(7) . . ?
C31 C30 C29 119.4(7) . . ?
C30 C31 C32 122.7(7) . . ?
C31 C32 C33 119.2(7) . . ?
C28 C33 C32 118.1(6) . . ?
C35 C34 P1 122.3(4) . . ?
C35 C34 C39 119.6(6) . . ?
C39 C34 P1 118.0(5) . . ?
C34 C35 C36 120.8(7) . . ?
C37 C36 C35 118.6(8) . . ?
C38 C37 C36 121.1(8) . . ?
C37 C38 C39 120.8(8) . . ?
C38 C39 C34 119.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C14 C15 -136.1(4) . . . . ?
Pt1 P1 C14 C19 46.7(4) . . . . ?
Pt1 P1 C28 C29 -151.8(4) . . . . ?
Pt1 P1 C28 C33 31.5(5) . . . . ?
Pt1 P1 C34 C35 -128.4(5) . . . . ?
Pt1 P1 C34 C39 49.0(5) . . . . ?
Pt1 N1 C7 S1 -170.4(3) . . . . ?
Pt1 N1 C7 C6 6.4(7) . . . . ?
Pt1 N1 C13 C8 166.4(4) . . . . ?
Pt1 N1 C13 C12 -10.4(9) . . . . ?
Pt1 N2 C20 N3 -178.6(3) . . . . ?
Pt1 N2 C20 C19 0.5(7) . . . . ?
Pt1 N2 C26 C21 179.4(3) . . . . ?
Pt1 N2 C26 C25 -2.6(7) . . . . ?
Pt1 C1 C2 C3 169.2(5) . . . . ?
Pt1 C1 C6 C5 -172.5(5) . . . . ?
Pt1 C1 C6 C7 7.9(7) . . . . ?
S1 C8 C9 C10 -177.5(6) . . . . ?
S1 C8 C13 N1 -1.3(7) . . . . ?
S1 C8 C13 C12 175.7(5) . . . . ?
P1 C14 C15 C16 -176.8(5) . . . . ?
P1 C14 C19 C18 176.3(4) . . . . ?
P1 C14 C19 C20 -2.5(7) . . . . ?
P1 C28 C29 C30 -175.3(5) . . . . ?
P1 C28 C33 C32 175.2(5) . . . . ?
P1 C34 C35 C36 175.8(6) . . . . ?
P1 C34 C39 C38 -176.6(5) . . . . ?
O1 C23 C24 C25 178.0(6) . . . . ?
N3 C21 C22 C23 -179.9(5) . . . . ?
N3 C21 C26 N2 -2.4(5) . . . . ?
N3 C21 C26 C25 179.4(5) . . . . ?
C1 C2 C3 C4 1.2(10) . . . . ?
C1 C6 C7 S1 166.6(4) . . . . ?
C1 C6 C7 N1 -9.7(8) . . . . ?
C2 C1 C6 C5 -1.6(9) . . . . ?
C2 C1 C6 C7 178.8(5) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
C4 C5 C6 C1 1.9(10) . . . . ?
C4 C5 C6 C7 -178.6(6) . . . . ?
C5 C6 C7 S1 -12.9(9) . . . . ?
C5 C6 C7 N1 170.7(6) . . . . ?
C6 C1 C2 C3 0.1(9) . . . . ?
C7 S1 C8 C9 177.6(7) . . . . ?
C7 S1 C8 C13 0.0(5) . . . . ?
C7 N1 C13 C8 2.3(7) . . . . ?
C7 N1 C13 C12 -174.6(6) . . . . ?
C8 S1 C7 N1 1.3(5) . . . . ?
C8 S1 C7 C6 -175.2(6) . . . . ?
C8 C9 C10 C11 2.7(13) . . . . ?
C9 C8 C13 N1 -179.0(6) . . . . ?
C9 C8 C13 C12 -2.0(10) . . . . ?
C9 C10 C11 C12 -3.3(12) . . . . ?
C10 C11 C12 C13 1.2(10) . . . . ?
C11 C12 C13 N1 178.0(6) . . . . ?
C11 C12 C13 C8 1.5(9) . . . . ?
C13 N1 C7 S1 -2.3(6) . . . . ?
C13 N1 C7 C6 174.4(5) . . . . ?
C13 C8 C9 C10 -0.1(11) . . . . ?
C14 P1 C28 C29 -32.1(5) . . . . ?
C14 P1 C28 C33 151.2(5) . . . . ?
C14 P1 C34 C35 111.7(5) . . . . ?
C14 P1 C34 C39 -70.9(5) . . . . ?
C14 C15 C16 C17 -0.3(10) . . . . ?
C14 C19 C20 N2 -26.3(7) . . . . ?
C14 C19 C20 N3 152.9(5) . . . . ?
C15 C14 C19 C18 -0.9(8) . . . . ?
C15 C14 C19 C20 -179.8(5) . . . . ?
C15 C16 C17 C18 0.8(11) . . . . ?
C16 C17 C18 C19 -1.3(11) . . . . ?
C17 C18 C19 C14 1.3(9) . . . . ?
C17 C18 C19 C20 -179.7(5) . . . . ?
C18 C19 C20 N2 154.9(5) . . . . ?
C18 C19 C20 N3 -26.0(7) . . . . ?
C19 C14 C15 C16 0.4(9) . . . . ?
C20 N2 C26 C21 3.1(5) . . . . ?
C20 N2 C26 C25 -178.9(6) . . . . ?
C20 N3 C21 C22 -179.8(5) . . . . ?
C20 N3 C21 C26 0.6(5) . . . . ?
C21 N3 C20 N2 1.5(6) . . . . ?
C21 N3 C20 C19 -177.6(4) . . . . ?
C21 C22 C23 O1 -177.8(5) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C22 C21 C26 N2 178.0(4) . . . . ?
C22 C21 C26 C25 -0.3(8) . . . . ?
C22 C23 C24 C25 -0.8(10) . . . . ?
C23 C24 C25 C26 0.2(9) . . . . ?
C24 C25 C26 N2 -177.4(5) . . . . ?
C24 C25 C26 C21 0.4(8) . . . . ?
C26 N2 C20 N3 -3.0(6) . . . . ?
C26 N2 C20 C19 176.2(4) . . . . ?
C26 C21 C22 C23 -0.3(8) . . . . ?
C27 O1 C23 C22 12.0(10) . . . . ?
C27 O1 C23 C24 -166.8(6) . . . . ?
C28 P1 C14 C15 98.9(4) . . . . ?
C28 P1 C14 C19 -78.4(4) . . . . ?
C28 P1 C34 C35 2.8(6) . . . . ?
C28 P1 C34 C39 -179.8(5) . . . . ?
C28 C29 C30 C31 -1.1(11) . . . . ?
C29 C28 C33 C32 -1.5(9) . . . . ?
C29 C30 C31 C32 0.9(12) . . . . ?
C30 C31 C32 C33 -1.1(11) . . . . ?
C31 C32 C33 C28 1.3(10) . . . . ?
C33 C28 C29 C30 1.4(9) . . . . ?
C34 P1 C14 C15 -10.8(5) . . . . ?
C34 P1 C14 C19 172.0(4) . . . . ?
C34 P1 C28 C29 76.9(5) . . . . ?
C34 P1 C28 C33 -99.8(5) . . . . ?
C34 C35 C36 C37 1.7(12) . . . . ?
C35 C34 C39 C38 0.9(9) . . . . ?
C35 C36 C37 C38 -1.2(14) . . . . ?
C36 C37 C38 C39 0.5(14) . . . . ?
C37 C38 C39 C34 -0.4(12) . . . . ?
C39 C34 C35 C36 -1.6(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 194.8 49.0 ?
2 0.000 0.500 0.000 194.8 49.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.842
####################################################################### 
# 
# 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_btmoch3
_database_code_depnum_ccdc_archive 'CCDC 2101053'
loop_
_audit_author_name
_audit_author_address
'Chenxia Du'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H28 N3 O2 P Pt S, 0.5(C H Cl3)'
_chemical_formula_sum            'C39.50 H28.50 Cl1.50 N3 O2 P Pt S'
_chemical_formula_weight         888.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPOPt
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6337(2)
_cell_length_b                   13.0147(2)
_cell_length_c                   22.8683(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.644(2)
_cell_angle_gamma                90
_cell_volume                     3668.91(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7596
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      70.7660
_cell_measurement_theta_min      3.4200
_shelx_estimated_absorpt_T_max   0.298
_shelx_estimated_absorpt_T_min   0.268
_exptl_absorpt_coefficient_mu    9.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.585
_diffrn_ambient_temperature      291.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -101.00  -21.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00  -23.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   37.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00   88.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -122.0000   -8.0000 68

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00   82.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -29.00   49.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   50.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   14.00   74.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega  -18.00   21.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega   28.00  109.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   92.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   88.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00  137.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 14 omega   71.00  149.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   66.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   54.00   89.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 17 omega  111.00  170.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
 18 omega   64.00  105.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 19 omega   51.00  105.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 20 omega   37.00   68.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 21 omega   63.00   90.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0403166000
_diffrn_orient_matrix_UB_12      0.0131846000
_diffrn_orient_matrix_UB_13      0.0584025000
_diffrn_orient_matrix_UB_21      0.1182505000
_diffrn_orient_matrix_UB_22      0.0008108000
_diffrn_orient_matrix_UB_23      0.0361312000
_diffrn_orient_matrix_UB_31      0.0038304000
_diffrn_orient_matrix_UB_32      0.1176689000
_diffrn_orient_matrix_UB_33      -0.0068265000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5855
_reflns_number_total             6486
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.671
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.118
_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)+(0.0493P)²+6.4551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) C40(0.5) H40(0.5)
3.a Ternary CH refined with riding coordinates:
 C40(H40)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C25(H25), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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 0.81191(2) 0.47826(2) 0.54731(2) 0.03403(9) Uani 1 1 d . . . . .
S1 S 0.92062(13) 0.44131(14) 0.37604(7) 0.0559(4) Uani 1 1 d . . . . .
P1 P 0.73815(10) 0.66968(10) 0.61717(6) 0.0355(3) Uani 1 1 d . . . . .
O1 O 0.4899(5) 0.1679(5) 0.5526(3) 0.099(2) Uani 1 1 d . . . . .
O2 O 0.7516(3) 0.6309(3) 0.55724(16) 0.0448(8) Uani 1 1 d . . . . .
N1 N 0.8475(3) 0.5045(3) 0.46612(18) 0.0345(9) Uani 1 1 d . . . . .
N2 N 0.7648(4) 0.4339(3) 0.62251(18) 0.0374(9) Uani 1 1 d . . . . .
N3 N 0.7566(4) 0.4045(4) 0.7191(2) 0.0497(11) Uani 1 1 d . . . . .
C1 C 0.8821(4) 0.3456(4) 0.5381(2) 0.0369(10) Uani 1 1 d . . . . .
C2 C 0.9056(5) 0.2644(4) 0.5782(3) 0.0475(13) Uani 1 1 d . . . . .
H2 H 0.8833 0.2674 0.6144 0.057 Uiso 1 1 calc R . . . .
C3 C 0.9617(5) 0.1788(5) 0.5652(3) 0.0561(15) Uani 1 1 d . . . . .
H3 H 0.9771 0.1258 0.5931 0.067 Uiso 1 1 calc R . . . .
C4 C 0.9952(6) 0.1707(5) 0.5118(3) 0.0637(18) Uani 1 1 d . . . . .
H4 H 1.0313 0.1122 0.5033 0.076 Uiso 1 1 calc R . . . .
C5 C 0.9743(5) 0.2505(5) 0.4710(3) 0.0584(16) Uani 1 1 d . . . . .
H5 H 0.9968 0.2462 0.4350 0.070 Uiso 1 1 calc R . . . .
C6 C 0.9194(4) 0.3377(5) 0.4842(3) 0.0446(12) Uani 1 1 d . . . . .
C7 C 0.8961(4) 0.4256(4) 0.4466(2) 0.0391(11) Uani 1 1 d . . . . .
C8 C 0.8248(4) 0.5833(4) 0.4238(2) 0.0401(11) Uani 1 1 d . . . . .
C9 C 0.7708(6) 0.6755(5) 0.4279(3) 0.0556(15) Uani 1 1 d . . . . .
H9 H 0.7448 0.6908 0.4619 0.067 Uiso 1 1 calc R . . . .
C10 C 0.7566(6) 0.7438(6) 0.3806(3) 0.0694(19) Uani 1 1 d . . . . .
H10 H 0.7201 0.8053 0.3828 0.083 Uiso 1 1 calc R . . . .
C11 C 0.7959(6) 0.7218(6) 0.3301(3) 0.072(2) Uani 1 1 d . . . . .
H11 H 0.7868 0.7698 0.2993 0.086 Uiso 1 1 calc R . . . .
C12 C 0.8480(6) 0.6313(6) 0.3243(3) 0.0629(18) Uani 1 1 d . . . . .
H12 H 0.8736 0.6172 0.2900 0.075 Uiso 1 1 calc R . . . .
C13 C 0.8615(4) 0.5614(5) 0.3710(2) 0.0460(13) Uani 1 1 d . . . . .
C14 C 0.8549(4) 0.6443(4) 0.6774(2) 0.0353(10) Uani 1 1 d . . . . .
C15 C 0.9289(4) 0.7226(4) 0.6976(2) 0.0443(12) Uani 1 1 d . . . . .
H15 H 0.9172 0.7875 0.6803 0.053 Uiso 1 1 calc R . . . .
C16 C 1.0191(5) 0.7056(5) 0.7428(3) 0.0540(15) Uani 1 1 d . . . . .
H16 H 1.0690 0.7580 0.7553 0.065 Uiso 1 1 calc R . . . .
C17 C 1.0343(5) 0.6106(6) 0.7690(3) 0.0594(17) Uani 1 1 d . . . . .
H17 H 1.0939 0.5995 0.8003 0.071 Uiso 1 1 calc R . . . .
C18 C 0.9633(5) 0.5312(5) 0.7499(3) 0.0506(14) Uani 1 1 d . . . . .
H18 H 0.9747 0.4675 0.7687 0.061 Uiso 1 1 calc R . . . .
C19 C 0.8741(5) 0.5458(4) 0.7023(2) 0.0411(12) Uani 1 1 d . . . . .
C20 C 0.8007(5) 0.4596(4) 0.6813(2) 0.0393(11) Uani 1 1 d . . . . .
C21 C 0.6850(5) 0.3404(4) 0.6820(3) 0.0478(13) Uani 1 1 d . . . . .
C22 C 0.6111(6) 0.2676(5) 0.6960(4) 0.071(2) Uani 1 1 d . . . . .
H22 H 0.6066 0.2557 0.7355 0.085 Uiso 1 1 calc R . . . .
C23 C 0.5466(6) 0.2155(5) 0.6499(4) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.4956 0.1690 0.6577 0.088 Uiso 1 1 calc R . . . .
C24 C 0.5568(5) 0.2317(5) 0.5908(4) 0.068(2) Uani 1 1 d . . . . .
C25 C 0.6266(5) 0.3020(4) 0.5750(3) 0.0514(14) Uani 1 1 d . . . . .
H25 H 0.6317 0.3120 0.5354 0.062 Uiso 1 1 calc R . . . .
C26 C 0.6896(4) 0.3578(4) 0.6226(3) 0.0439(12) Uani 1 1 d . . . . .
C27 C 0.5163(8) 0.1554(8) 0.4946(4) 0.100(3) Uani 1 1 d . . . . .
H27A H 0.4743 0.1000 0.4735 0.150 Uiso 1 1 calc GR . . . .
H27B H 0.5921 0.1401 0.4998 0.150 Uiso 1 1 calc GR . . . .
H27C H 0.4999 0.2177 0.4720 0.150 Uiso 1 1 calc GR . . . .
C28 C 0.6177(4) 0.6188(4) 0.6357(2) 0.0404(11) Uani 1 1 d . . . . .
C29 C 0.6012(5) 0.6113(5) 0.6931(3) 0.0556(15) Uani 1 1 d . . . . .
H29 H 0.6544 0.6345 0.7252 0.067 Uiso 1 1 calc R . . . .
C30 C 0.5064(6) 0.5699(7) 0.7034(4) 0.0712(19) Uani 1 1 d . . . . .
H30 H 0.4955 0.5648 0.7422 0.085 Uiso 1 1 calc R . . . .
C31 C 0.4287(6) 0.5363(7) 0.6557(4) 0.083(3) Uani 1 1 d . . . . .
H31 H 0.3642 0.5097 0.6626 0.100 Uiso 1 1 calc R . . . .
C32 C 0.4431(6) 0.5406(7) 0.5984(4) 0.077(2) Uani 1 1 d . . . . .
H32 H 0.3903 0.5155 0.5668 0.092 Uiso 1 1 calc R . . . .
C33 C 0.5379(5) 0.5833(5) 0.5882(3) 0.0567(15) Uani 1 1 d . . . . .
H33 H 0.5482 0.5882 0.5493 0.068 Uiso 1 1 calc R . . . .
C34 C 0.7275(4) 0.8072(4) 0.6132(3) 0.0447(12) Uani 1 1 d . . . . .
C35 C 0.7675(5) 0.8588(5) 0.5696(3) 0.0543(14) Uani 1 1 d . . . . .
H35 H 0.7944 0.8216 0.5413 0.065 Uiso 1 1 calc R . . . .
C36 C 0.7679(6) 0.9658(5) 0.5677(4) 0.069(2) Uani 1 1 d . . . . .
H36 H 0.7951 0.9998 0.5384 0.082 Uiso 1 1 calc R . . . .
C37 C 0.7278(6) 1.0207(5) 0.6095(4) 0.070(2) Uani 1 1 d . . . . .
H37 H 0.7283 1.0921 0.6086 0.084 Uiso 1 1 calc R . . . .
C38 C 0.6872(7) 0.9706(6) 0.6522(4) 0.077(2) Uani 1 1 d . . . . .
H38 H 0.6601 1.0084 0.6801 0.092 Uiso 1 1 calc R . . . .
C39 C 0.6858(6) 0.8637(5) 0.6547(3) 0.0591(16) Uani 1 1 d . . . . .
H39 H 0.6573 0.8304 0.6838 0.071 Uiso 1 1 calc R . . . .
Cl1 Cl 0.7166(8) 0.2828(6) 0.8698(4) 0.174(4) Uani 0.5 1 d . . P . .
Cl2 Cl 0.8384(9) 0.4587(7) 0.8844(5) 0.181(4) Uani 0.5 1 d . . P . .
Cl3 Cl 0.6157(9) 0.4704(8) 0.8674(5) 0.195(5) Uani 0.5 1 d . . P . .
C40 C 0.7244(17) 0.4137(16) 0.8532(10) 0.100(6) Uani 0.5 1 d . . P . .
H40 H 0.7189 0.4187 0.8099 0.120 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O2 2.158(4) . ?
Pt1 N1 2.033(4) . ?
Pt1 N2 2.023(4) . ?
Pt1 C1 1.973(5) . ?
S1 C7 1.721(5) . ?
S1 C13 1.726(7) . ?
P1 O2 1.504(4) . ?
P1 C14 1.814(5) . ?
P1 C28 1.793(5) . ?
P1 C34 1.796(6) . ?
O1 C24 1.357(9) . ?
O1 C27 1.447(11) . ?
N1 C7 1.322(7) . ?
N1 C8 1.396(7) . ?
N2 C20 1.363(7) . ?
N2 C26 1.372(7) . ?
N3 C20 1.336(7) . ?
N3 C21 1.377(8) . ?
C1 C2 1.388(8) . ?
C1 C6 1.416(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(8) . ?
C6 C7 1.423(8) . ?
C8 C9 1.393(9) . ?
C8 C13 1.414(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(8) . ?
C14 C15 1.391(7) . ?
C14 C19 1.402(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(8) . ?
C19 C20 1.468(8) . ?
C21 C22 1.415(9) . ?
C21 C26 1.391(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(12) . ?
C24 C25 1.372(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.403(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.377(8) . ?
C28 C33 1.389(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(9) . ?
C34 C39 1.391(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.364(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(9) . ?
C39 H39 0.9300 . ?
Cl1 C40 1.75(2) . ?
Cl2 C40 1.57(2) . ?
Cl3 C40 1.65(2) . ?
C40 H40 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
N1 Pt1 O2 95.47(16) . . ?
N2 Pt1 O2 89.81(16) . . ?
N2 Pt1 N1 171.68(17) . . ?
C1 Pt1 O2 173.86(18) . . ?
C1 Pt1 N1 81.7(2) . . ?
C1 Pt1 N2 93.66(19) . . ?
C7 S1 C13 90.3(3) . . ?
O2 P1 C14 113.3(2) . . ?
O2 P1 C28 111.3(2) . . ?
O2 P1 C34 108.1(3) . . ?
C28 P1 C14 110.2(2) . . ?
C28 P1 C34 108.8(3) . . ?
C34 P1 C14 105.0(2) . . ?
C24 O1 C27 115.0(7) . . ?
P1 O2 Pt1 121.2(2) . . ?
C7 N1 Pt1 112.9(4) . . ?
C7 N1 C8 112.1(4) . . ?
C8 N1 Pt1 134.7(4) . . ?
C20 N2 Pt1 132.2(4) . . ?
C20 N2 C26 104.9(4) . . ?
C26 N2 Pt1 122.6(4) . . ?
C20 N3 C21 103.7(5) . . ?
C2 C1 Pt1 129.2(4) . . ?
C2 C1 C6 117.2(5) . . ?
C6 C1 Pt1 113.5(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(6) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 113.8(5) . . ?
C5 C6 C1 121.5(6) . . ?
C5 C6 C7 124.7(5) . . ?
N1 C7 S1 114.6(4) . . ?
N1 C7 C6 118.1(5) . . ?
C6 C7 S1 127.3(4) . . ?
N1 C8 C13 112.8(5) . . ?
C9 C8 N1 128.1(5) . . ?
C9 C8 C13 119.1(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(7) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.0(6) . . ?
C13 C12 H12 121.0 . . ?
C8 C13 S1 110.1(4) . . ?
C12 C13 S1 128.6(5) . . ?
C12 C13 C8 121.2(6) . . ?
C15 C14 P1 119.6(4) . . ?
C15 C14 C19 119.4(5) . . ?
C19 C14 P1 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(6) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C20 121.7(5) . . ?
C18 C19 C14 118.6(5) . . ?
C18 C19 C20 119.6(5) . . ?
N2 C20 C19 124.1(5) . . ?
N3 C20 N2 114.2(5) . . ?
N3 C20 C19 121.5(5) . . ?
N3 C21 C22 130.0(6) . . ?
N3 C21 C26 109.9(5) . . ?
C26 C21 C22 120.0(6) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.1(7) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(6) . . ?
C24 C23 H23 119.8 . . ?
O1 C24 C23 110.6(7) . . ?
O1 C24 C25 125.8(8) . . ?
C25 C24 C23 123.6(7) . . ?
C24 C25 H25 122.3 . . ?
C24 C25 C26 115.4(7) . . ?
C26 C25 H25 122.3 . . ?
N2 C26 C21 107.2(5) . . ?
N2 C26 C25 130.4(5) . . ?
C21 C26 C25 122.4(5) . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P1 124.4(4) . . ?
C29 C28 C33 119.1(6) . . ?
C33 C28 P1 116.5(5) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(7) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 121.9(7) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(7) . . ?
C33 C32 H32 120.6 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(7) . . ?
C32 C33 H33 119.8 . . ?
C35 C34 P1 119.0(5) . . ?
C35 C34 C39 119.1(6) . . ?
C39 C34 P1 121.8(5) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(7) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.5(8) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(8) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 119.3(7) . . ?
C34 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
Cl1 C40 H40 106.8 . . ?
Cl2 C40 Cl1 110.7(14) . . ?
Cl2 C40 Cl3 117.5(13) . . ?
Cl2 C40 H40 106.8 . . ?
Cl3 C40 Cl1 107.6(14) . . ?
Cl3 C40 H40 106.8 . . ?

_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_hbt-hy
_database_code_depnum_ccdc_archive 'CCDC 2101051'
loop_
_audit_author_name
_audit_author_address
'Du Chenxia'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 N3 P Pt S, C H Cl3'
_chemical_formula_sum            'C39 H27 Cl3 N3 P Pt S'
_chemical_formula_weight         902.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.30060(10)
_cell_length_b                   13.78120(10)
_cell_length_c                   23.3186(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.5730(10)
_cell_angle_gamma                90
_cell_volume                     3569.88(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      70.9430
_cell_measurement_theta_min      3.7460
_shelx_estimated_absorpt_T_max   0.237
_shelx_estimated_absorpt_T_min   0.203
_exptl_absorpt_coefficient_mu    10.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.882
_diffrn_reflns_theta_min         3.742
_diffrn_ambient_temperature      291.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00   1.00   1.00    1.00    --  -33.50 -19.00 -60.00   50
  2  ω    -64.00 -38.00   1.00    1.00    --  -33.50 178.00-120.00   26
  3  ω   -104.00 -57.00   1.00    1.00    --  -33.50 -19.00 -60.00   47
  4  ω    -98.00 -73.00   1.00    1.00    --  -33.50 -37.00  60.00   25
  5  ω   -108.00 -75.00   1.00    1.00    --  -33.50 178.00 120.00   33
  6  ω     74.00 110.00   1.00    1.00    --   36.47 178.00  60.00   36
  7  ω     73.00  98.00   1.00    1.00    --   36.47-150.00 -74.00   25
  8  ω    -34.00  13.00   1.00    1.00    --   36.47 -19.00 150.00   47
  9  ω     59.00  92.00   1.00    1.00    --   36.47 178.00  90.00   33
 10  ω     34.00  60.00   1.00    1.00    --   36.47-150.00 -74.00   26
 11  ω     26.00  68.00   1.00    1.00    --   36.47 -99.00-180.00   42
 12  ω     43.00 105.00   1.00    1.00    --   36.47  57.00 120.00   62
 13  ω     40.00  69.00   1.00    1.00    --   36.47 -19.00 150.00   29
 14  ω     38.00 110.00   1.00    2.50    --  108.00-111.00 -30.00   72
 15  ω    111.00 144.00   1.00    2.50    --  108.00 -15.00 150.00   33
 16  ω     39.00 148.00   1.00    2.50    --  108.00 -15.00  60.00  109
 17  ω     37.00  85.00   1.00    2.50    --  108.00 -15.00 150.00   48
 18  ω     39.00  89.00   1.00    2.50    --  108.00 -94.00 150.00   50
 19  ω     47.00  86.00   1.00    2.50    --  108.00-111.00   0.00   39
 20  ω     76.00 105.00   1.00    2.50    --  108.00 -94.00-180.00   29
 21  ω    119.00 171.00   1.00    2.50    --  108.00  61.00  60.00   52
 22  ω     39.00 134.00   1.00    2.50    --  108.00 -77.00   0.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080215000
_diffrn_orient_matrix_UB_12      -0.0856779000
_diffrn_orient_matrix_UB_13      0.0415497000
_diffrn_orient_matrix_UB_21      -0.0215460000
_diffrn_orient_matrix_UB_22      -0.0700185000
_diffrn_orient_matrix_UB_23      -0.0523912000
_diffrn_orient_matrix_UB_31      0.1367384000
_diffrn_orient_matrix_UB_32      -0.0160978000
_diffrn_orient_matrix_UB_33      0.0066739000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5904
_reflns_number_total             6757
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.064
_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)+(0.0770P)²+8.5234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C39(H39)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.46150(2) 0.41086(2) 0.62712(2) 0.02604(10) Uani 1 1 d . . . . .
S1 S 0.41168(19) 0.65703(14) 0.74758(8) 0.0539(4) Uani 1 1 d . . . . .
P1 P 0.42499(12) 0.30295(10) 0.55572(6) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.4920(4) 0.5301(4) 0.6833(2) 0.0330(10) Uani 1 1 d . . . . .
N2 N 0.6420(4) 0.3670(3) 0.6378(2) 0.0278(9) Uani 1 1 d . . . . .
N3 N 0.8077(4) 0.2818(4) 0.6254(2) 0.0401(12) Uani 1 1 d . . . . .
C1 C 0.2901(5) 0.4357(4) 0.6398(3) 0.0315(12) Uani 1 1 d . . . . .
C2 C 0.1830(6) 0.3871(5) 0.6185(3) 0.0402(14) Uani 1 1 d . . . . .
H2 H 0.1805 0.3436 0.5878 0.048 Uiso 1 1 calc R . . . .
C3 C 0.0786(6) 0.4021(6) 0.6421(4) 0.0501(18) Uani 1 1 d . . . . .
H3 H 0.0094 0.3667 0.6279 0.060 Uiso 1 1 calc R . . . .
C4 C 0.0778(7) 0.4677(6) 0.6855(4) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.0085 0.4775 0.7009 0.070 Uiso 1 1 calc R . . . .
C5 C 0.1802(7) 0.5195(5) 0.7064(3) 0.0485(16) Uani 1 1 d . . . . .
H5 H 0.1795 0.5655 0.7355 0.058 Uiso 1 1 calc R . . . .
C6 C 0.2855(6) 0.5038(5) 0.6846(3) 0.0370(13) Uani 1 1 d . . . . .
C7 C 0.3946(6) 0.5552(5) 0.7041(3) 0.0388(14) Uani 1 1 d . . . . .
C8 C 0.5567(7) 0.6729(5) 0.7337(3) 0.0458(16) Uani 1 1 d . . . . .
C9 C 0.6329(9) 0.7489(6) 0.7502(4) 0.064(2) Uani 1 1 d . . . . .
H9 H 0.6118 0.7991 0.7730 0.077 Uiso 1 1 calc R . . . .
C10 C 0.7418(9) 0.7487(6) 0.7319(4) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.7954 0.7995 0.7428 0.086 Uiso 1 1 calc R . . . .
C11 C 0.7741(7) 0.6732(6) 0.6968(4) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.8489 0.6741 0.6856 0.075 Uiso 1 1 calc R . . . .
C12 C 0.6950(7) 0.5978(5) 0.6791(3) 0.0452(16) Uani 1 1 d . . . . .
H12 H 0.7148 0.5488 0.6550 0.054 Uiso 1 1 calc R . . . .
C13 C 0.5856(6) 0.5971(4) 0.6979(3) 0.0372(14) Uani 1 1 d . . . . .
C14 C 0.5419(5) 0.3084(4) 0.5114(2) 0.0317(12) Uani 1 1 d . . . . .
C15 C 0.5104(6) 0.2954(5) 0.4504(3) 0.0427(15) Uani 1 1 d . . . . .
H15 H 0.4299 0.2898 0.4328 0.051 Uiso 1 1 calc R . . . .
C16 C 0.5990(7) 0.2910(6) 0.4170(3) 0.0506(18) Uani 1 1 d . . . . .
H16 H 0.5779 0.2824 0.3769 0.061 Uiso 1 1 calc R . . . .
C17 C 0.7201(7) 0.2994(6) 0.4428(3) 0.0509(17) Uani 1 1 d . . . . .
H17 H 0.7796 0.2958 0.4201 0.061 Uiso 1 1 calc R . . . .
C18 C 0.7505(6) 0.3129(5) 0.5019(3) 0.0437(15) Uani 1 1 d . . . . .
H18 H 0.8311 0.3200 0.5190 0.052 Uiso 1 1 calc R . . . .
C19 C 0.6635(5) 0.3163(4) 0.5369(2) 0.0321(12) Uani 1 1 d . . . . .
C20 C 0.7036(5) 0.3233(4) 0.6004(2) 0.0311(12) Uani 1 1 d . . . . .
C21 C 0.8137(5) 0.2991(5) 0.6837(3) 0.0365(13) Uani 1 1 d . . . . .
C22 C 0.9024(6) 0.2709(6) 0.7309(3) 0.0486(17) Uani 1 1 d . . . . .
H22 H 0.9690 0.2348 0.7253 0.058 Uiso 1 1 calc R . . . .
C23 C 0.8871(7) 0.2987(6) 0.7859(3) 0.0556(19) Uani 1 1 d . . . . .
H23 H 0.9454 0.2818 0.8179 0.067 Uiso 1 1 calc R . . . .
C24 C 0.7870(7) 0.3512(5) 0.7947(3) 0.0465(16) Uani 1 1 d . . . . .
H24 H 0.7794 0.3682 0.8325 0.056 Uiso 1 1 calc R . . . .
C25 C 0.6985(6) 0.3788(5) 0.7483(3) 0.0408(14) Uani 1 1 d . . . . .
H25 H 0.6315 0.4139 0.7543 0.049 Uiso 1 1 calc R . . . .
C26 C 0.7128(5) 0.3523(4) 0.6929(3) 0.0306(11) Uani 1 1 d . . . . .
C27 C 0.4250(5) 0.1771(4) 0.5786(3) 0.0338(12) Uani 1 1 d . . . . .
C28 C 0.5045(8) 0.1093(6) 0.5634(4) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.5595 0.1268 0.5400 0.075 Uiso 1 1 calc R . . . .
C29 C 0.5005(10) 0.0141(6) 0.5838(6) 0.088(4) Uani 1 1 d . . . . .
H29 H 0.5512 -0.0325 0.5725 0.106 Uiso 1 1 calc R . . . .
C30 C 0.4241(9) -0.0114(6) 0.6198(4) 0.067(2) Uani 1 1 d . . . . .
H30 H 0.4248 -0.0741 0.6345 0.080 Uiso 1 1 calc R . . . .
C31 C 0.3467(8) 0.0557(6) 0.6341(4) 0.059(2) Uani 1 1 d . . . . .
H31 H 0.2924 0.0374 0.6576 0.070 Uiso 1 1 calc R . . . .
C32 C 0.3463(7) 0.1498(5) 0.6148(3) 0.0479(16) Uani 1 1 d . . . . .
H32 H 0.2936 0.1948 0.6259 0.057 Uiso 1 1 calc R . . . .
C33 C 0.2854(5) 0.3206(5) 0.5036(3) 0.0354(13) Uani 1 1 d . . . . .
C34 C 0.2084(7) 0.2457(6) 0.4827(3) 0.0534(19) Uani 1 1 d . . . . .
H34 H 0.2292 0.1819 0.4929 0.064 Uiso 1 1 calc R . . . .
C35 C 0.0999(8) 0.2663(7) 0.4464(4) 0.067(2) Uani 1 1 d . . . . .
H35 H 0.0468 0.2161 0.4332 0.080 Uiso 1 1 calc R . . . .
C36 C 0.0701(7) 0.3591(7) 0.4301(4) 0.067(2) Uani 1 1 d . . . . .
H36 H -0.0029 0.3716 0.4055 0.081 Uiso 1 1 calc R . . . .
C37 C 0.1465(8) 0.4349(6) 0.4493(4) 0.059(2) Uani 1 1 d . . . . .
H37 H 0.1260 0.4982 0.4376 0.071 Uiso 1 1 calc R . . . .
C38 C 0.2549(7) 0.4154(5) 0.4867(3) 0.0462(17) Uani 1 1 d . . . . .
H38 H 0.3071 0.4660 0.5004 0.055 Uiso 1 1 calc R . . . .
Cl1 Cl 0.8054(4) 0.0394(3) 0.52033(19) 0.1344(14) Uani 1 1 d . . . . .
Cl2 Cl 0.8645(8) -0.0102(5) 0.6366(3) 0.228(3) Uani 1 1 d . U . . .
Cl3 Cl 1.0299(6) 0.1003(6) 0.5767(4) 0.247(4) Uani 1 1 d . U . . .
C39 C 0.8876(14) 0.0777(9) 0.5852(7) 0.109(5) Uani 1 1 d . . . . .
H39 H 0.8526 0.1389 0.5956 0.131 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 P1 2.2140(14) . ?
Pt1 N1 2.091(5) . ?
Pt1 N2 2.097(4) . ?
Pt1 C1 2.042(6) . ?
S1 C7 1.722(6) . ?
S1 C8 1.741(8) . ?
P1 C14 1.823(6) . ?
P1 C27 1.814(6) . ?
P1 C33 1.823(6) . ?
N1 C7 1.328(8) . ?
N1 C13 1.398(8) . ?
N2 C20 1.354(7) . ?
N2 C26 1.398(7) . ?
N3 C20 1.342(8) . ?
N3 C21 1.370(8) . ?
C1 C2 1.393(9) . ?
C1 C6 1.410(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(9) . ?
C6 C7 1.422(9) . ?
C8 C9 1.366(10) . ?
C8 C13 1.412(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.413(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(10) . ?
C14 C15 1.413(8) . ?
C14 C19 1.397(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(9) . ?
C19 C20 1.471(8) . ?
C21 C22 1.399(9) . ?
C21 C26 1.405(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(9) . ?
C27 C28 1.387(10) . ?
C27 C32 1.386(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.400(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.356(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.355(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(9) . ?
C33 C38 1.389(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.359(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(10) . ?
C38 H38 0.9300 . ?
Cl1 C39 1.707(16) . ?
Cl2 C39 1.757(15) . ?
Cl3 C39 1.685(16) . ?
C39 H39 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
N1 Pt1 P1 170.39(14) . . ?
N1 Pt1 N2 96.12(18) . . ?
N2 Pt1 P1 86.51(13) . . ?
C1 Pt1 P1 99.85(18) . . ?
C1 Pt1 N1 80.1(2) . . ?
C1 Pt1 N2 163.5(2) . . ?
C7 S1 C8 90.0(3) . . ?
C14 P1 Pt1 110.14(19) . . ?
C14 P1 C33 104.2(3) . . ?
C27 P1 Pt1 115.54(19) . . ?
C27 P1 C14 104.2(3) . . ?
C27 P1 C33 106.1(3) . . ?
C33 P1 Pt1 115.5(2) . . ?
C7 N1 Pt1 112.4(4) . . ?
C7 N1 C13 112.3(5) . . ?
C13 N1 Pt1 134.6(4) . . ?
C20 N2 Pt1 130.9(4) . . ?
C20 N2 C26 104.6(4) . . ?
C26 N2 Pt1 122.1(4) . . ?
C20 N3 C21 103.7(5) . . ?
C2 C1 Pt1 130.7(5) . . ?
C2 C1 C6 115.9(6) . . ?
C6 C1 Pt1 112.5(4) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.7(7) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 114.9(5) . . ?
C5 C6 C1 121.5(6) . . ?
C5 C6 C7 123.6(6) . . ?
N1 C7 S1 114.6(5) . . ?
N1 C7 C6 118.8(5) . . ?
C6 C7 S1 126.3(5) . . ?
C9 C8 S1 127.6(6) . . ?
C9 C8 C13 122.1(8) . . ?
C13 C8 S1 110.1(5) . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C10 117.7(8) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(7) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(7) . . ?
C13 C12 H12 120.8 . . ?
N1 C13 C8 112.7(6) . . ?
C12 C13 N1 127.3(6) . . ?
C12 C13 C8 119.9(6) . . ?
C15 C14 P1 119.4(5) . . ?
C19 C14 P1 121.4(4) . . ?
C19 C14 C15 119.0(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(6) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C20 122.1(5) . . ?
C18 C19 C14 119.7(6) . . ?
C18 C19 C20 118.2(5) . . ?
N2 C20 C19 125.3(5) . . ?
N3 C20 N2 115.0(5) . . ?
N3 C20 C19 119.6(5) . . ?
N3 C21 C22 129.0(6) . . ?
N3 C21 C26 110.4(5) . . ?
C22 C21 C26 120.6(6) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.4(6) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(7) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.8(6) . . ?
C26 C25 H25 121.1 . . ?
N2 C26 C21 106.3(5) . . ?
C25 C26 N2 132.5(6) . . ?
C25 C26 C21 121.2(5) . . ?
C28 C27 P1 122.3(5) . . ?
C32 C27 P1 118.2(5) . . ?
C32 C27 C28 119.4(6) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(8) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(8) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.3(8) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(8) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.5(7) . . ?
C31 C32 H32 120.2 . . ?
C34 C33 P1 123.2(5) . . ?
C34 C33 C38 119.8(6) . . ?
C38 C33 P1 117.0(5) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(7) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(8) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(7) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.0(7) . . ?
C38 C37 H37 120.5 . . ?
C33 C38 C37 120.1(7) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
Cl1 C39 Cl2 105.4(9) . . ?
Cl1 C39 H39 107.9 . . ?
Cl2 C39 H39 107.9 . . ?
Cl3 C39 Cl1 109.2(9) . . ?
Cl3 C39 Cl2 118.1(10) . . ?
Cl3 C39 H39 107.9 . . ?

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 P1 C14 C15 -142.7(5) . . . . ?
Pt1 P1 C14 C19 43.2(5) . . . . ?
Pt1 P1 C27 C28 -119.4(6) . . . . ?
Pt1 P1 C27 C32 57.5(5) . . . . ?
Pt1 P1 C33 C34 -136.8(6) . . . . ?
Pt1 P1 C33 C38 40.5(6) . . . . ?
Pt1 N1 C7 S1 -176.6(3) . . . . ?
Pt1 N1 C7 C6 -2.8(7) . . . . ?
Pt1 N1 C13 C8 172.6(4) . . . . ?
Pt1 N1 C13 C12 -4.1(10) . . . . ?
Pt1 N2 C20 N3 -162.7(4) . . . . ?
Pt1 N2 C20 C19 15.6(9) . . . . ?
Pt1 N2 C26 C21 164.1(4) . . . . ?
Pt1 N2 C26 C25 -15.2(9) . . . . ?
Pt1 C1 C2 C3 165.9(5) . . . . ?
Pt1 C1 C6 C5 -169.7(5) . . . . ?
Pt1 C1 C6 C7 11.5(7) . . . . ?
S1 C8 C9 C10 -176.8(7) . . . . ?
S1 C8 C13 N1 -0.1(7) . . . . ?
S1 C8 C13 C12 176.9(5) . . . . ?
P1 C14 C15 C16 -174.4(6) . . . . ?
P1 C14 C19 C18 175.2(5) . . . . ?
P1 C14 C19 C20 -1.6(8) . . . . ?
P1 C27 C28 C29 178.6(8) . . . . ?
P1 C27 C32 C31 -178.2(6) . . . . ?
P1 C33 C34 C35 175.3(7) . . . . ?
P1 C33 C38 C37 -176.7(6) . . . . ?
N3 C21 C22 C23 179.5(7) . . . . ?
N3 C21 C26 N2 0.7(7) . . . . ?
N3 C21 C26 C25 -179.9(6) . . . . ?
C1 C2 C3 C4 2.5(11) . . . . ?
C1 C6 C7 S1 167.2(5) . . . . ?
C1 C6 C7 N1 -5.8(9) . . . . ?
C2 C1 C6 C5 1.1(9) . . . . ?
C2 C1 C6 C7 -177.7(6) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
C3 C4 C5 C6 -1.5(11) . . . . ?
C4 C5 C6 C1 1.0(10) . . . . ?
C4 C5 C6 C7 179.7(7) . . . . ?
C5 C6 C7 S1 -11.6(10) . . . . ?
C5 C6 C7 N1 175.4(6) . . . . ?
C6 C1 C2 C3 -2.8(9) . . . . ?
C7 S1 C8 C9 173.8(7) . . . . ?
C7 S1 C8 C13 -2.0(5) . . . . ?
C7 N1 C13 C8 3.0(8) . . . . ?
C7 N1 C13 C12 -173.7(7) . . . . ?
C8 S1 C7 N1 3.8(5) . . . . ?
C8 S1 C7 C6 -169.4(6) . . . . ?
C8 C9 C10 C11 0.5(14) . . . . ?
C9 C8 C13 N1 -176.2(7) . . . . ?
C9 C8 C13 C12 0.8(11) . . . . ?
C9 C10 C11 C12 1.2(15) . . . . ?
C10 C11 C12 C13 -1.9(13) . . . . ?
C11 C12 C13 N1 177.4(7) . . . . ?
C11 C12 C13 C8 0.9(10) . . . . ?
C13 N1 C7 S1 -4.6(7) . . . . ?
C13 N1 C7 C6 169.2(5) . . . . ?
C13 C8 C9 C10 -1.4(12) . . . . ?
C14 P1 C27 C28 1.6(7) . . . . ?
C14 P1 C27 C32 178.4(5) . . . . ?
C14 P1 C33 C34 102.3(7) . . . . ?
C14 P1 C33 C38 -80.5(6) . . . . ?
C14 C15 C16 C17 -0.1(11) . . . . ?
C14 C19 C20 N2 -33.0(9) . . . . ?
C14 C19 C20 N3 145.2(6) . . . . ?
C15 C14 C19 C18 1.1(9) . . . . ?
C15 C14 C19 C20 -175.7(6) . . . . ?
C15 C16 C17 C18 -0.6(12) . . . . ?
C16 C17 C18 C19 1.5(12) . . . . ?
C17 C18 C19 C14 -1.8(10) . . . . ?
C17 C18 C19 C20 175.2(6) . . . . ?
C18 C19 C20 N2 150.1(6) . . . . ?
C18 C19 C20 N3 -31.7(9) . . . . ?
C19 C14 C15 C16 -0.2(10) . . . . ?
C20 N2 C26 C21 -0.2(6) . . . . ?
C20 N2 C26 C25 -179.6(7) . . . . ?
C20 N3 C21 C22 178.9(7) . . . . ?
C20 N3 C21 C26 -0.8(7) . . . . ?
C21 N3 C20 N2 0.6(7) . . . . ?
C21 N3 C20 C19 -177.7(5) . . . . ?
C21 C22 C23 C24 1.0(12) . . . . ?
C22 C21 C26 N2 -179.0(6) . . . . ?
C22 C21 C26 C25 0.4(10) . . . . ?
C22 C23 C24 C25 -0.6(12) . . . . ?
C23 C24 C25 C26 0.0(11) . . . . ?
C24 C25 C26 N2 179.3(6) . . . . ?
C24 C25 C26 C21 0.1(10) . . . . ?
C26 N2 C20 N3 -0.3(7) . . . . ?
C26 N2 C20 C19 178.0(5) . . . . ?
C26 C21 C22 C23 -0.9(11) . . . . ?
C27 P1 C14 C15 92.8(5) . . . . ?
C27 P1 C14 C19 -81.3(5) . . . . ?
C27 P1 C33 C34 -7.4(7) . . . . ?
C27 P1 C33 C38 169.9(6) . . . . ?
C27 C28 C29 C30 -2.7(17) . . . . ?
C28 C27 C32 C31 -1.2(11) . . . . ?
C28 C29 C30 C31 2.9(18) . . . . ?
C29 C30 C31 C32 -2.3(16) . . . . ?
C30 C31 C32 C27 1.5(13) . . . . ?
C32 C27 C28 C29 1.8(13) . . . . ?
C33 P1 C14 C15 -18.3(6) . . . . ?
C33 P1 C14 C19 167.7(5) . . . . ?
C33 P1 C27 C28 111.2(7) . . . . ?
C33 P1 C27 C32 -71.9(6) . . . . ?
C33 C34 C35 C36 1.8(14) . . . . ?
C34 C33 C38 C37 0.7(12) . . . . ?
C34 C35 C36 C37 -0.4(16) . . . . ?
C35 C36 C37 C38 -0.8(15) . . . . ?
C36 C37 C38 C33 0.6(13) . . . . ?
C38 C33 C34 C35 -1.9(12) . . . . ?

_olex2_date_sample_data_collection 2019-11-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.857
