# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_[Pt(ph(tbppy)btz)(CCPh)]
_audit_block_doi                 10.5517/ccdc.csd.cc27ynwr
_database_code_depnum_ccdc_archive 'CCDC 2084095'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02688K 2022
loop_
_audit_author_name
_audit_author_address
'Maren Krause'
;University of Cologne, Department for Chemistry
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 N2 Pt S'
_chemical_formula_sum            'C40 H36 N2 Pt S'
_chemical_formula_weight         771.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         PtSN2C40H36
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -0.6812 5.7081 '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                   13.1805(4)
_cell_length_b                   37.3146(19)
_cell_length_c                   6.7184(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.192(3)
_cell_angle_gamma                90
_cell_volume                     3252.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6500
_cell_measurement_theta_min      1.7290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.720
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            47026
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.720
_diffrn_reflns_theta_full        19.661
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         1.508
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.720
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 360.00   1.00    5.00  90.00  10.00   0.00    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0106031000
_diffrn_orient_matrix_UB_12      0.0145639000
_diffrn_orient_matrix_UB_13      0.0005834000
_diffrn_orient_matrix_UB_21      -0.0408320000
_diffrn_orient_matrix_UB_22      0.0034549000
_diffrn_orient_matrix_UB_23      -0.0339016000
_diffrn_orient_matrix_UB_31      -0.0095130000
_diffrn_orient_matrix_UB_32      0.0013953000
_diffrn_orient_matrix_UB_33      0.0776731000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56076
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6373
_reflns_number_total             10871
_reflns_odcompleteness_completeness 96.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.52
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         4.684
_refine_diff_density_min         -5.115
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         10871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.1016
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+101.3431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2434
_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.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C18(H18), C8(H8), C5(H5), C10(H10), C38(H38), C2(H2), C20(H20),
 C17(H17), C36(H36), C39(H39), C22(H22), C37(H37), C3(H3), C4(H4), C40(H40),
 C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C), C26(H26A,H26B,H26C)
;
_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 0.42604(3) 0.77602(2) 0.30177(7) 0.03068(15) Uani 1 1 d . . . . .
N1 N 0.3504(6) 0.7292(3) 0.2850(16) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.2070(9) 0.7671(3) 0.2567(18) 0.030(2) Uani 1 1 d . . . . .
C7 C 0.2477(9) 0.7304(3) 0.2650(19) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.5479(7) 0.7379(3) 0.3255(15) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.4901(9) 0.8241(4) 0.319(2) 0.034(3) Uani 1 1 d . . . . .
C24 C 0.0881(9) 0.6273(4) 0.184(2) 0.038(3) Uani 1 1 d . . . . .
H24 H 0.058870 0.645510 0.098085 0.045 Uiso 1 1 calc R . . . .
C18 C 0.7155(9) 0.7695(4) 0.3464(18) 0.035(3) Uani 1 1 d . . . . .
H18 H 0.685877 0.792141 0.336797 0.042 Uiso 1 1 calc R . . . .
C1 C 0.2826(9) 0.7949(4) 0.276(2) 0.034(3) Uani 1 1 d . . . . .
C11 C 0.4059(8) 0.6987(4) 0.3018(16) 0.030(2) Uani 1 1 d . . . . .
C12 C 0.5156(9) 0.7046(4) 0.3217(18) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.5187(10) 0.8545(4) 0.327(2) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.2455(9) 0.6654(4) 0.2782(18) 0.033(3) Uani 1 1 d . . . . .
C8 C 0.1941(8) 0.6982(3) 0.2603(19) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.122629 0.698567 0.244844 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6552(9) 0.7383(4) 0.3431(19) 0.035(3) Uani 1 1 d . . . . .
C5 C 0.1029(9) 0.7748(4) 0.2269(18) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.054376 0.756468 0.213109 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3532(9) 0.6660(4) 0.2944(18) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.389700 0.644577 0.300209 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1883(9) 0.6314(4) 0.2899(19) 0.035(3) Uani 1 1 d . . . . .
C38 C 0.6029(13) 0.9642(4) 0.386(3) 0.058(4) Uani 1 1 d . . . . .
H38 H 0.621237 0.988216 0.399905 0.069 Uiso 1 1 calc R . . . .
C2 C 0.2469(9) 0.8298(4) 0.270(2) 0.034(3) Uani 1 1 d . . . . .
H2 H 0.294653 0.848358 0.285364 0.041 Uiso 1 1 calc R . . . .
C27 C 0.2409(15) 0.5605(5) 0.809(3) 0.070(5) Uani 1 1 d . . . . .
H27A H 0.289962 0.579774 0.823141 0.104 Uiso 1 1 calc GR . . . .
H27B H 0.264050 0.542334 0.907440 0.104 Uiso 1 1 calc GR . . . .
H27C H 0.175219 0.569513 0.829267 0.104 Uiso 1 1 calc GR . . . .
C20 C 0.2321(9) 0.6043(4) 0.415(2) 0.037(3) Uani 1 1 d . . . . .
H20 H 0.299431 0.606992 0.483414 0.045 Uiso 1 1 calc R . . . .
C21 C 0.1786(11) 0.5730(4) 0.442(2) 0.044(3) Uani 1 1 d . . . . .
C17 C 0.8203(10) 0.7649(4) 0.364(2) 0.039(3) Uani 1 1 d . . . . .
H17 H 0.862298 0.785070 0.370532 0.047 Uiso 1 1 calc R . . . .
C36 C 0.5959(9) 0.9088(4) 0.203(2) 0.042(3) Uani 1 1 d . . . . .
H36 H 0.610191 0.895843 0.092601 0.051 Uiso 1 1 calc R . . . .
C35 C 0.5485(10) 0.8917(4) 0.345(2) 0.040(3) Uani 1 1 d . . . . .
C25 C 0.2300(12) 0.5442(4) 0.592(3) 0.054(4) Uani 1 1 d . . . . .
C39 C 0.5563(12) 0.9478(4) 0.531(3) 0.052(4) Uani 1 1 d . . . . .
H39 H 0.542280 0.960983 0.640942 0.062 Uiso 1 1 calc R . . . .
C22 C 0.0781(11) 0.5700(4) 0.338(2) 0.045(3) Uani 1 1 d . . . . .
H22 H 0.040499 0.549575 0.356505 0.054 Uiso 1 1 calc R . . . .
C37 C 0.6226(12) 0.9451(4) 0.220(3) 0.053(4) Uani 1 1 d . . . . .
H37 H 0.653163 0.956205 0.121958 0.064 Uiso 1 1 calc R . . . .
C32 C -0.1154(12) 0.6229(5) -0.051(3) 0.061(5) Uani 1 1 d . . . . .
H32A H -0.072379 0.624363 -0.152414 0.092 Uiso 1 1 calc GR . . . .
H32B H -0.110269 0.644760 0.024857 0.092 Uiso 1 1 calc GR . . . .
H32C H -0.185630 0.619164 -0.115600 0.092 Uiso 1 1 calc GR . . . .
C29 C -0.0799(10) 0.5914(4) 0.091(3) 0.050(4) Uani 1 1 d . . . . .
C3 C 0.1429(10) 0.8382(4) 0.241(2) 0.037(3) Uani 1 1 d . . . . .
H3 H 0.121204 0.861934 0.238023 0.045 Uiso 1 1 calc R . . . .
C30 C -0.0849(12) 0.5571(5) -0.037(3) 0.065(5) Uani 1 1 d . . . . .
H30A H -0.154437 0.553309 -0.105612 0.097 Uiso 1 1 calc GR . . . .
H30B H -0.063165 0.536952 0.049099 0.097 Uiso 1 1 calc GR . . . .
H30C H -0.040354 0.559519 -0.134810 0.097 Uiso 1 1 calc GR . . . .
C28 C 0.3348(12) 0.5347(4) 0.549(3) 0.064(5) Uani 1 1 d . . . . .
H28A H 0.378037 0.555586 0.566213 0.096 Uiso 1 1 calc GR . . . .
H28B H 0.328486 0.526127 0.412915 0.096 Uiso 1 1 calc GR . . . .
H28C H 0.364770 0.516376 0.641396 0.096 Uiso 1 1 calc GR . . . .
C4 C 0.0720(10) 0.8104(4) 0.218(2) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.001943 0.815728 0.195325 0.046 Uiso 1 1 calc R . . . .
C31 C -0.1528(12) 0.5885(4) 0.246(3) 0.058(4) Uani 1 1 d . . . . .
H31A H -0.152755 0.610804 0.317130 0.086 Uiso 1 1 calc GR . . . .
H31B H -0.129888 0.569636 0.339726 0.086 Uiso 1 1 calc GR . . . .
H31C H -0.221360 0.583409 0.176063 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.1643(16) 0.5105(5) 0.586(4) 0.088(8) Uani 1 1 d . . . . .
H26A H 0.198474 0.493420 0.682224 0.132 Uiso 1 1 calc GR . . . .
H26B H 0.154364 0.500258 0.453017 0.132 Uiso 1 1 calc GR . . . .
H26C H 0.098537 0.516509 0.619864 0.132 Uiso 1 1 calc GR . . . .
C23 C 0.0307(10) 0.5968(4) 0.204(3) 0.044(3) Uani 1 1 d . . . . .
C40 C 0.5307(11) 0.9119(4) 0.514(3) 0.050(4) Uani 1 1 d . . . . .
H40 H 0.501354 0.900921 0.613934 0.059 Uiso 1 1 calc R . . . .
S1 S 0.6068(2) 0.67173(10) 0.3379(5) 0.0361(7) Uani 1 1 d . . . . .
C15 C 0.8073(9) 0.7004(4) 0.3655(18) 0.034(3) Uani 1 1 d . . . . .
H15 H 0.837617 0.677801 0.370300 0.041 Uiso 1 1 calc R . . . .
C14 C 0.6997(10) 0.7044(3) 0.350(2) 0.035(3) Uani 1 1 d . . . . .
C16 C 0.8653(9) 0.7310(4) 0.373(2) 0.038(3) Uani 1 1 d . . . . .
H16 H 0.936505 0.729147 0.385228 0.046 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 N1 2.005(10) . ?
Pt1 N2 2.130(10) . ?
Pt1 C33 1.978(13) . ?
Pt1 C1 1.996(12) . ?
N1 C7 1.337(14) . ?
N1 C11 1.347(16) . ?
C6 C7 1.469(17) . ?
C6 C1 1.429(17) . ?
C6 C5 1.382(16) . ?
C7 C8 1.391(16) . ?
N2 C12 1.312(16) . ?
N2 C13 1.399(15) . ?
C33 C34 1.192(19) . ?
C24 H24 0.9300 . ?
C24 C19 1.394(17) . ?
C24 C23 1.388(18) . ?
C18 H18 0.9300 . ?
C18 C13 1.405(18) . ?
C18 C17 1.375(18) . ?
C1 C2 1.381(18) . ?
C11 C12 1.445(15) . ?
C11 C10 1.399(17) . ?
C12 S1 1.707(13) . ?
C34 C35 1.44(2) . ?
C9 C8 1.393(18) . ?
C9 C10 1.405(16) . ?
C9 C19 1.485(18) . ?
C8 H8 0.9300 . ?
C13 C14 1.393(18) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(19) . ?
C10 H10 0.9300 . ?
C19 C20 1.373(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.38(3) . ?
C38 C37 1.39(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(17) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C25 1.56(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(19) . ?
C21 C25 1.54(2) . ?
C21 C22 1.391(19) . ?
C17 H17 0.9300 . ?
C17 C16 1.39(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.39(2) . ?
C36 C37 1.40(2) . ?
C35 C40 1.41(2) . ?
C25 C28 1.50(2) . ?
C25 C26 1.52(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.38(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.41(2) . ?
C37 H37 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C29 1.54(2) . ?
C29 C30 1.54(2) . ?
C29 C31 1.54(2) . ?
C29 C23 1.533(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(18) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C4 H4 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C40 H40 0.9300 . ?
S1 C14 1.720(14) . ?
C15 H15 0.9300 . ?
C15 C14 1.412(17) . ?
C15 C16 1.373(18) . ?
C16 H16 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 N2 77.5(4) . . ?
C33 Pt1 N1 175.5(4) . . ?
C33 Pt1 N2 107.1(4) . . ?
C33 Pt1 C1 94.2(5) . . ?
C1 Pt1 N1 81.3(5) . . ?
C1 Pt1 N2 158.8(5) . . ?
C7 N1 Pt1 117.5(8) . . ?
C7 N1 C11 124.1(11) . . ?
C11 N1 Pt1 118.4(7) . . ?
C1 C6 C7 115.5(10) . . ?
C5 C6 C7 123.1(11) . . ?
C5 C6 C1 121.3(12) . . ?
N1 C7 C6 113.0(10) . . ?
N1 C7 C8 118.3(11) . . ?
C8 C7 C6 128.6(11) . . ?
C12 N2 Pt1 113.2(8) . . ?
C12 N2 C13 109.4(11) . . ?
C13 N2 Pt1 137.4(9) . . ?
C34 C33 Pt1 173.2(11) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C19 121.5(13) . . ?
C13 C18 H18 121.4 . . ?
C17 C18 H18 121.4 . . ?
C17 C18 C13 117.2(13) . . ?
C6 C1 Pt1 112.7(9) . . ?
C2 C1 Pt1 130.3(10) . . ?
C2 C1 C6 117.0(11) . . ?
N1 C11 C12 113.4(11) . . ?
N1 C11 C10 118.4(10) . . ?
C10 C11 C12 128.2(12) . . ?
N2 C12 C11 117.5(11) . . ?
N2 C12 S1 117.2(8) . . ?
C11 C12 S1 125.3(10) . . ?
C33 C34 C35 176.3(15) . . ?
C8 C9 C10 117.5(12) . . ?
C8 C9 C19 120.8(11) . . ?
C10 C9 C19 121.6(12) . . ?
C7 C8 C9 121.3(11) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
N2 C13 C18 124.9(12) . . ?
C14 C13 N2 113.9(11) . . ?
C14 C13 C18 121.1(12) . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.9(12) . . ?
C4 C5 H5 120.6 . . ?
C11 C10 C9 120.3(12) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C24 C19 C9 120.7(12) . . ?
C20 C19 C24 119.3(12) . . ?
C20 C19 C9 119.9(11) . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.7(15) . . ?
C37 C38 H38 119.6 . . ?
C1 C2 H2 118.6 . . ?
C1 C2 C3 122.7(12) . . ?
C3 C2 H2 118.6 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(12) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C25 119.7(12) . . ?
C22 C21 C20 117.4(14) . . ?
C22 C21 C25 122.8(13) . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.9(13) . . ?
C16 C17 H17 119.1 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.6(15) . . ?
C37 C36 H36 119.2 . . ?
C36 C35 C34 122.2(14) . . ?
C36 C35 C40 117.8(14) . . ?
C40 C35 C34 120.0(13) . . ?
C21 C25 C27 107.0(13) . . ?
C28 C25 C27 109.5(14) . . ?
C28 C25 C21 110.7(15) . . ?
C28 C25 C26 109.8(15) . . ?
C26 C25 C27 107.6(17) . . ?
C26 C25 C21 112.1(13) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(16) . . ?
C40 C39 H39 120.1 . . ?
C21 C22 H22 118.7 . . ?
C21 C22 C23 122.6(13) . . ?
C23 C22 H22 118.7 . . ?
C38 C37 C36 119.1(16) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
C32 C29 C30 107.9(15) . . ?
C31 C29 C32 108.4(14) . . ?
C31 C29 C30 110.5(14) . . ?
C23 C29 C32 111.5(12) . . ?
C23 C29 C30 109.3(13) . . ?
C23 C29 C31 109.2(14) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(13) . . ?
C4 C3 H3 120.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(13) . . ?
C3 C4 H4 119.2 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C23 C22 117.1(13) . . ?
C24 C23 C29 123.1(14) . . ?
C22 C23 C29 119.8(13) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.0(16) . . ?
C39 C40 H40 119.5 . . ?
C12 S1 C14 88.9(6) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C16 C15 C14 117.4(13) . . ?
C13 C14 S1 110.6(9) . . ?
C13 C14 C15 120.7(12) . . ?
C15 C14 S1 128.7(10) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.6(12) . . ?
C15 C16 H16 119.2 . . ?


_ins_header                      
;
TITL k203_avarageBG_finalize in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 0.56076  13.180467  37.314571   6.718448  90.0000 100.1918  90.0000
ZERR    4.00   0.000427   0.001861   0.000218   0.0000   0.0030   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H N S Pt
UNIT 160.00 144.00 8.00 4.00 4.00
TREF
HKLF 4
END
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.619
####################################################################### 
# 
# 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_[Pt(ph(tbppy)btz)(CCPh)]_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2208874'
loop_
_audit_author_name
_audit_author_address
'Maren Krause'
;University of Cologne
Germany
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_PtphtbppybtzCCPh    
;
PROBLEM: Check Calcd Resid. Dens.  1.14Ang From N1              4.17 eA-3  
RESPONSE: This is due to low completeness and thus resolution of this dataset, which was measured using synchrotron variation with a single phi scan because of limitations in the experimental setup.
;
_vrf_PLAT972_PtphtbppybtzCCPh    
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Pt1            -3.55 eA-3  
RESPONSE: This is due to low completeness and thus resolution of this dataset, which was measured using synchrotron variation with a single phi scan because of limitations in the experimental setup.
;
_vrf_PLAT029_PtphtbppybtzCCPh    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.945 Why?  
RESPONSE: This is due to low completeness and thus resolution of this dataset, which was measured using synchrotron variation with a single phi scan because of limitations in the experimental setup.
;
_vrf_PLAT934_PtphtbppybtzCCPh    
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: This is due to low completeness and thus resolution of this dataset, which was measured using synchrotron variation with a single phi scan because of limitations in the experimental setup.
;
_vrf_PLAT973_PtphtbppybtzCCPh    
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       1.59 eA-3  
RESPONSE: This is due to low completeness and thus resolution of this dataset, which was measured using synchrotron variation with a single phi scan because of limitations in the experimental setup.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 N2 Pt S'
_chemical_formula_sum            'C40 H36 N2 Pt S'
_chemical_formula_weight         771.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -0.6812 5.7081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1805(4)
_cell_length_b                   37.3146(19)
_cell_length_c                   6.7184(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.192(3)
_cell_angle_gamma                90
_cell_volume                     3252.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5667
_cell_measurement_theta_min      1.7290
_cell_measurement_theta_max      25.6500

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.400
_shelx_estimated_absorpt_T_min   0.48059
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.56076
_diffrn_radiation_type           AgK\a
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'DESY beamline P24'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45728
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.508
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_full        19.661
_diffrn_measured_fraction_theta_max 0.698
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.698
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             10542
_reflns_number_gt                6142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+41.0847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10542
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1854
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.42604(3) 0.77602(2) 0.30188(5) 0.03042(11) Uani 1 1 d . . . . .
N1 N 0.3502(5) 0.7293(2) 0.2854(11) 0.0323(17) Uani 1 1 d . . . . .
C6 C 0.2066(7) 0.7671(2) 0.2558(14) 0.0311(19) Uani 1 1 d . . . . .
C7 C 0.2476(7) 0.7304(2) 0.2638(14) 0.0295(18) Uani 1 1 d . . . . .
N2 N 0.5484(5) 0.7378(2) 0.3257(11) 0.0300(16) Uani 1 1 d . . . . .
C33 C 0.4898(7) 0.8241(3) 0.3166(13) 0.0329(19) Uani 1 1 d . . . . .
C24 C 0.0878(7) 0.6274(3) 0.1853(16) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.058082 0.645631 0.100255 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7159(7) 0.7693(3) 0.3484(14) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.686370 0.791964 0.341206 0.040 Uiso 1 1 calc R U . . .
C1 C 0.2835(6) 0.7950(3) 0.2769(13) 0.033(2) Uani 1 1 d . . . . .
C11 C 0.4040(7) 0.6986(3) 0.3010(13) 0.0323(19) Uani 1 1 d . . . . .
C12 C 0.5151(7) 0.7046(3) 0.3205(13) 0.0304(19) Uani 1 1 d . . . . .
C34 C 0.5187(8) 0.8545(3) 0.3281(15) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.2459(7) 0.6655(3) 0.2794(13) 0.0322(19) Uani 1 1 d . . . . .
C8 C 0.1937(6) 0.6982(3) 0.2601(14) 0.0319(19) Uani 1 1 d . . . . .
H8 H 0.122187 0.698558 0.244763 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6549(7) 0.7383(3) 0.3431(14) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.1016(7) 0.7748(3) 0.2260(12) 0.0316(18) Uani 1 1 d . . . . .
H5 H 0.052814 0.756527 0.210800 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3535(7) 0.6660(3) 0.2942(14) 0.0344(19) Uani 1 1 d . . . . .
H10 H 0.390361 0.644688 0.299277 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1882(7) 0.6315(3) 0.2901(14) 0.035(2) Uani 1 1 d . . . . .
C38 C 0.6026(9) 0.9641(3) 0.387(2) 0.056(3) Uani 1 1 d . . . . .
H38 H 0.620870 0.988192 0.400431 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2471(7) 0.8298(3) 0.2695(15) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.294633 0.848433 0.283603 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2410(11) 0.5605(4) 0.809(2) 0.071(4) Uani 1 1 d . . . . .
H27A H 0.289955 0.579804 0.822574 0.107 Uiso 1 1 calc R U . . .
H27B H 0.264476 0.542357 0.907378 0.107 Uiso 1 1 calc R U . . .
H27C H 0.175386 0.569477 0.829913 0.107 Uiso 1 1 calc R U . . .
C20 C 0.2323(7) 0.6043(3) 0.4134(16) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.300001 0.606807 0.480524 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1781(8) 0.5730(3) 0.4408(17) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.8207(8) 0.7649(3) 0.3645(15) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.862643 0.785101 0.370073 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5958(7) 0.9089(3) 0.2026(16) 0.042(2) Uani 1 1 d . . . . .
H36 H 0.610242 0.896053 0.092329 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5484(7) 0.8917(3) 0.3448(16) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.2296(9) 0.5442(3) 0.592(2) 0.053(3) Uani 1 1 d . . . . .
C39 C 0.5561(9) 0.9478(3) 0.5314(19) 0.051(3) Uani 1 1 d . . . . .
H39 H 0.541915 0.961045 0.640619 0.061 Uiso 1 1 calc R U . . .
C22 C 0.0781(8) 0.5700(3) 0.3365(18) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.040532 0.549505 0.354418 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6223(9) 0.9450(3) 0.222(2) 0.053(3) Uani 1 1 d . . . . .
H37 H 0.652993 0.956229 0.123892 0.064 Uiso 1 1 calc R U . . .
C32 C -0.1158(9) 0.6228(4) -0.051(2) 0.061(3) Uani 1 1 d . . . . .
H32A H -0.072346 0.624760 -0.151100 0.092 Uiso 1 1 calc R U . . .
H32B H -0.112062 0.644616 0.025913 0.092 Uiso 1 1 calc R U . . .
H32C H -0.185734 0.618837 -0.116765 0.092 Uiso 1 1 calc R U . . .
C29 C -0.0798(8) 0.5914(3) 0.090(2) 0.052(3) Uani 1 1 d . . . . .
C3 C 0.1431(7) 0.8382(3) 0.2420(14) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.121457 0.861947 0.238466 0.045 Uiso 1 1 calc R U . . .
C30 C -0.0844(9) 0.5569(4) -0.037(2) 0.065(4) Uani 1 1 d . . . . .
H30A H -0.153830 0.553074 -0.105481 0.098 Uiso 1 1 calc R U . . .
H30B H -0.062816 0.536909 0.050625 0.098 Uiso 1 1 calc R U . . .
H30C H -0.039598 0.559220 -0.133882 0.098 Uiso 1 1 calc R U . . .
C28 C 0.3348(9) 0.5347(3) 0.549(2) 0.062(4) Uani 1 1 d . . . . .
H28A H 0.377970 0.555598 0.565473 0.094 Uiso 1 1 calc R U . . .
H28B H 0.328443 0.526111 0.412338 0.094 Uiso 1 1 calc R U . . .
H28C H 0.364947 0.516382 0.640787 0.094 Uiso 1 1 calc R U . . .
C4 C 0.0722(8) 0.8104(3) 0.2198(14) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.002306 0.815955 0.200012 0.045 Uiso 1 1 calc R U . . .
C31 C -0.1529(8) 0.5885(3) 0.245(2) 0.057(3) Uani 1 1 d . . . . .
H31A H -0.154208 0.610877 0.314436 0.086 Uiso 1 1 calc R U . . .
H31B H -0.129055 0.569908 0.340791 0.086 Uiso 1 1 calc R U . . .
H31C H -0.221127 0.582759 0.175612 0.086 Uiso 1 1 calc R U . . .
C26 C 0.1639(12) 0.5105(4) 0.586(3) 0.084(5) Uani 1 1 d . . . . .
H26A H 0.198243 0.493406 0.681295 0.127 Uiso 1 1 calc R U . . .
H26B H 0.153814 0.500404 0.452382 0.127 Uiso 1 1 calc R U . . .
H26C H 0.098330 0.516549 0.620015 0.127 Uiso 1 1 calc R U . . .
C23 C 0.0313(8) 0.5968(3) 0.2049(18) 0.043(2) Uani 1 1 d . . . . .
C40 C 0.5306(9) 0.9119(3) 0.5142(19) 0.050(3) Uani 1 1 d . . . . .
H40 H 0.501414 0.900862 0.614658 0.060 Uiso 1 1 calc R U . . .
S1 S 0.60672(18) 0.67172(7) 0.3379(4) 0.0355(5) Uani 1 1 d . . . . .
C15 C 0.8071(7) 0.7003(3) 0.3657(14) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.837306 0.677757 0.371532 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7005(7) 0.7044(3) 0.3495(14) 0.0323(19) Uani 1 1 d . . . . .
C16 C 0.8654(7) 0.7310(3) 0.3727(15) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.936501 0.729017 0.383204 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C33 1.976(10) . ?
Pt1 C1 1.987(9) . ?
Pt1 N1 2.003(8) . ?
Pt1 N2 2.137(8) . ?
N1 C7 1.335(11) . ?
N1 C11 1.343(12) . ?
C6 C5 1.392(12) . ?
C6 C1 1.442(13) . ?
C6 C7 1.471(12) . ?
C7 C8 1.392(12) . ?
N2 C12 1.315(12) . ?
N2 C13 1.387(11) . ?
C33 C34 1.196(14) . ?
C24 C23 1.382(14) . ?
C24 C19 1.394(12) . ?
C24 H24 0.9300 . ?
C18 C17 1.376(13) . ?
C18 C13 1.404(13) . ?
C18 H18 0.9300 . ?
C1 C2 1.382(14) . ?
C11 C10 1.382(13) . ?
C11 C12 1.464(12) . ?
C12 S1 1.711(10) . ?
C34 C35 1.439(15) . ?
C9 C8 1.397(13) . ?
C9 C10 1.404(13) . ?
C9 C19 1.487(13) . ?
C8 H8 0.9300 . ?
C13 C14 1.398(14) . ?
C5 C4 1.385(14) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C19 C20 1.370(14) . ?
C38 C39 1.378(18) . ?
C38 C37 1.381(18) . ?
C38 H38 0.9300 . ?
C2 C3 1.386(13) . ?
C2 H2 0.9300 . ?
C27 C25 1.56(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C20 C21 1.399(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(15) . ?
C21 C25 1.549(16) . ?
C17 C16 1.395(15) . ?
C17 H17 0.9300 . ?
C36 C35 1.389(15) . ?
C36 C37 1.393(15) . ?
C36 H36 0.9300 . ?
C35 C40 1.419(16) . ?
C25 C28 1.507(17) . ?
C25 C26 1.522(17) . ?
C39 C40 1.383(16) . ?
C39 H39 0.9300 . ?
C22 C23 1.403(15) . ?
C22 H22 0.9300 . ?
C37 H37 0.9300 . ?
C32 C29 1.532(17) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C29 C30 1.538(17) . ?
C29 C31 1.540(18) . ?
C29 C23 1.541(14) . ?
C3 C4 1.386(14) . ?
C3 H3 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C4 H4 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C40 H40 0.9300 . ?
S1 C14 1.728(10) . ?
C15 C16 1.374(13) . ?
C15 C14 1.398(12) . ?
C15 H15 0.9300 . ?
C16 H16 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
C33 Pt1 C1 93.9(4) . . ?
C33 Pt1 N1 175.3(3) . . ?
C1 Pt1 N1 81.4(4) . . ?
C33 Pt1 N2 107.0(3) . . ?
C1 Pt1 N2 159.1(4) . . ?
N1 Pt1 N2 77.7(3) . . ?
C7 N1 C11 123.0(8) . . ?
C7 N1 Pt1 117.8(6) . . ?
C11 N1 Pt1 119.2(6) . . ?
C5 C6 C1 122.0(9) . . ?
C5 C6 C7 123.1(8) . . ?
C1 C6 C7 114.9(8) . . ?
N1 C7 C8 118.7(8) . . ?
N1 C7 C6 113.0(8) . . ?
C8 C7 C6 128.3(8) . . ?
C12 N2 C13 110.0(8) . . ?
C12 N2 Pt1 112.5(6) . . ?
C13 N2 Pt1 137.5(7) . . ?
C34 C33 Pt1 173.3(9) . . ?
C23 C24 C19 121.5(10) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C17 C18 C13 117.9(10) . . ?
C17 C18 H18 121.0 . . ?
C13 C18 H18 121.0 . . ?
C2 C1 C6 116.2(8) . . ?
C2 C1 Pt1 130.9(7) . . ?
C6 C1 Pt1 112.9(7) . . ?
N1 C11 C10 120.2(8) . . ?
N1 C11 C12 112.5(8) . . ?
C10 C11 C12 127.3(9) . . ?
N2 C12 C11 118.1(8) . . ?
N2 C12 S1 116.5(6) . . ?
C11 C12 S1 125.4(7) . . ?
C33 C34 C35 176.9(11) . . ?
C8 C9 C10 117.9(9) . . ?
C8 C9 C19 120.3(8) . . ?
C10 C9 C19 121.8(9) . . ?
C7 C8 C9 120.8(8) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
N2 C13 C14 114.5(8) . . ?
N2 C13 C18 125.4(9) . . ?
C14 C13 C18 120.1(9) . . ?
C4 C5 C6 117.9(9) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C11 C10 C9 119.3(9) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C20 C19 C24 119.2(9) . . ?
C20 C19 C9 119.6(8) . . ?
C24 C19 C9 121.1(9) . . ?
C39 C38 C37 120.6(11) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C1 C2 C3 123.1(9) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C20 C21 121.7(9) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 117.6(10) . . ?
C22 C21 C25 122.9(9) . . ?
C20 C21 C25 119.4(9) . . ?
C18 C17 C16 121.4(9) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C35 C36 C37 121.4(11) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C35 C40 117.7(10) . . ?
C36 C35 C34 122.8(10) . . ?
C40 C35 C34 119.6(10) . . ?
C28 C25 C26 109.9(11) . . ?
C28 C25 C21 110.4(11) . . ?
C26 C25 C21 112.0(10) . . ?
C28 C25 C27 109.3(11) . . ?
C26 C25 C27 107.8(12) . . ?
C21 C25 C27 107.3(10) . . ?
C38 C39 C40 120.1(11) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C21 C22 C23 122.3(9) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C38 C37 C36 119.6(11) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C29 C30 108.6(11) . . ?
C32 C29 C31 108.0(10) . . ?
C30 C29 C31 110.2(10) . . ?
C32 C29 C23 111.9(9) . . ?
C30 C29 C23 109.1(10) . . ?
C31 C29 C23 109.0(10) . . ?
C4 C3 C2 118.5(10) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C4 C3 122.3(9) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C23 C22 117.7(9) . . ?
C24 C23 C29 122.7(10) . . ?
C22 C23 C29 119.6(9) . . ?
C39 C40 C35 120.7(12) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C12 S1 C14 89.3(4) . . ?
C16 C15 C14 117.5(9) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C15 C14 C13 121.4(9) . . ?
C15 C14 S1 128.9(8) . . ?
C13 C14 S1 109.7(7) . . ?
C15 C16 C17 121.7(9) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?

_refine_diff_density_max         3.897
_refine_diff_density_min         -4.214
_refine_diff_density_rms         0.247

