# Electronic Supplementary Material (ESI) for ChemComm.
# 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_WH184
_database_code_depnum_ccdc_archive 'CCDC 1983614'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 18 septembre 2019                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H36 Cl4 N2 Pt'
_chemical_formula_sum            'C30 H36 Cl4 N2 Pt'
_chemical_formula_weight         761.50
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_diffrn_orient_matrix_UB_11      0.1021485
_diffrn_orient_matrix_UB_21      0.0459845
_diffrn_orient_matrix_UB_31      0.0095200
_diffrn_orient_matrix_UB_12      0.0350464
_diffrn_orient_matrix_UB_22      0.0139140
_diffrn_orient_matrix_UB_32      -0.0860770
_diffrn_orient_matrix_UB_13      -0.0020244
_diffrn_orient_matrix_UB_23      0.0732429
_diffrn_orient_matrix_UB_33      -0.0235218

_cell_length_a                   9.6777(15)
_cell_length_b                   11.9462(17)
_cell_length_c                   14.685(2)
_cell_angle_alpha                109.811(5)
_cell_angle_beta                 103.891(6)
_cell_angle_gamma                102.273(5)
_cell_volume                     1468.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9017
_cell_measurement_theta_min      2.2940
_cell_measurement_theta_max      27.5067
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             752
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_T_max  0.628

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0360
_diffrn_reflns_av_uneti/neti     0.0522
_diffrn_reflns_number            13091
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             6631
_reflns_number_gt                6071
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+2.4272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6631
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.158

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.28288(2) 0.56606(2) 0.56367(2) 0.01295(6) Uani 1 1 d . . . . .
Cl1 Cl 0.48978(12) 0.66231(9) 0.71411(7) 0.0248(2) Uani 1 1 d . . . . .
N1 N 0.2690(4) 0.3680(3) 0.4947(2) 0.0134(6) Uani 1 1 d . . . . .
N2 N 0.1235(4) 0.5042(3) 0.4297(2) 0.0145(6) Uani 1 1 d . . . . .
C1 C 0.3390(4) 0.2987(4) 0.5323(3) 0.0138(7) Uani 1 1 d . . . . .
C2 C 0.3256(5) 0.1768(4) 0.4686(3) 0.0192(8) Uani 1 1 d . . . . .
H2 H 0.379175 0.131443 0.496796 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2368(5) 0.1200(4) 0.3656(3) 0.0167(8) Uani 1 1 d . . . . .
C4 C 0.1576(5) 0.1907(4) 0.3302(3) 0.0167(8) Uani 1 1 d . . . . .
H4 H 0.091024 0.154561 0.261092 0.020 Uiso 1 1 calc R U . . .
C5 C 0.1742(4) 0.3117(4) 0.3935(3) 0.0136(7) Uani 1 1 d . . . . .
C6 C 0.4317(5) 0.3554(4) 0.6442(3) 0.0158(8) Uani 1 1 d . . . . .
H6 H 0.409497 0.433956 0.678849 0.019 Uiso 1 1 calc R U . . .
C7 C 0.4070(5) 0.2718(4) 0.7020(3) 0.0199(8) Uani 1 1 d . . . . .
H7A H 0.404713 0.185612 0.661950 0.024 Uiso 1 1 calc R U . . .
H7B H 0.311804 0.267453 0.716713 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5440(5) 0.3378(5) 0.8025(3) 0.0255(10) Uani 1 1 d . . . . .
H8A H 0.519059 0.395627 0.857882 0.031 Uiso 1 1 calc R U . . .
H8B H 0.575308 0.275182 0.825193 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6702(5) 0.4115(5) 0.7778(3) 0.0284(10) Uani 1 1 d . . . . .
H9A H 0.757295 0.380330 0.787493 0.034 Uiso 1 1 calc R U . . .
H9B H 0.704097 0.502104 0.823388 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6025(5) 0.3897(4) 0.6646(3) 0.0230(9) Uani 1 1 d . . . . .
H10A H 0.626760 0.320235 0.618460 0.028 Uiso 1 1 calc R U . . .
H10B H 0.640606 0.466673 0.654370 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2245(5) -0.0122(4) 0.2942(3) 0.0196(8) Uani 1 1 d . . . . .
C12 C 0.0615(6) -0.0995(4) 0.2546(4) 0.0292(10) Uani 1 1 d . . . . .
H12A H -0.006263 -0.062766 0.222406 0.044 Uiso 1 1 calc R U . . .
H12B H 0.034980 -0.109677 0.312337 0.044 Uiso 1 1 calc R U . . .
H12C H 0.051856 -0.181726 0.203842 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3285(6) -0.0671(5) 0.3490(4) 0.0360(13) Uani 1 1 d . . . . .
H13A H 0.319722 -0.150580 0.300624 0.054 Uiso 1 1 calc R U . . .
H13B H 0.299734 -0.074219 0.406923 0.054 Uiso 1 1 calc R U . . .
H13C H 0.432643 -0.011828 0.374587 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2677(6) -0.0055(5) 0.2015(3) 0.0301(10) Uani 1 1 d . . . . .
H14A H 0.371292 0.050331 0.225747 0.045 Uiso 1 1 calc R U . . .
H14B H 0.199650 0.027246 0.164745 0.045 Uiso 1 1 calc R U . . .
H14C H 0.259619 -0.089767 0.155106 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0921(4) 0.3873(4) 0.3580(3) 0.0136(7) Uani 1 1 d . . . . .
C16 C -0.0108(4) 0.3501(4) 0.2604(3) 0.0148(7) Uani 1 1 d . . . . .
H16 H -0.035120 0.267113 0.210338 0.018 Uiso 1 1 calc R U . . .
C17 C -0.0784(4) 0.4317(4) 0.2348(3) 0.0142(7) Uani 1 1 d . . . . .
C18 C -0.0394(5) 0.5527(4) 0.3116(3) 0.0172(8) Uani 1 1 d . . . . .
H18 H -0.082835 0.611507 0.296874 0.021 Uiso 1 1 calc R U . . .
C19 C 0.0617(4) 0.5876(4) 0.4088(3) 0.0140(7) Uani 1 1 d . . . . .
C20 C -0.1860(5) 0.3946(4) 0.1262(3) 0.0188(8) Uani 1 1 d . . . . .
C21 C -0.2725(6) 0.2549(4) 0.0750(3) 0.0304(11) Uani 1 1 d . . . . .
H21A H -0.318193 0.231040 0.121292 0.046 Uiso 1 1 calc R U . . .
H21B H -0.203687 0.207490 0.059873 0.046 Uiso 1 1 calc R U . . .
H21C H -0.351539 0.236019 0.010833 0.046 Uiso 1 1 calc R U . . .
C22 C -0.0915(6) 0.4288(6) 0.0627(4) 0.0357(12) Uani 1 1 d . . . . .
H22A H -0.009812 0.392307 0.067748 0.054 Uiso 1 1 calc R U . . .
H22B H -0.049069 0.520363 0.089403 0.054 Uiso 1 1 calc R U . . .
H22C H -0.155633 0.395299 -0.009549 0.054 Uiso 1 1 calc R U . . .
C23 C -0.2989(5) 0.4675(5) 0.1281(3) 0.0272(10) Uani 1 1 d . . . . .
H23A H -0.370154 0.437645 0.058387 0.041 Uiso 1 1 calc R U . . .
H23B H -0.244908 0.557335 0.153500 0.041 Uiso 1 1 calc R U . . .
H23C H -0.353580 0.454073 0.173665 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1201(4) 0.7118(4) 0.4966(3) 0.0154(8) Uani 1 1 d . . . . .
C25 C 0.2334(4) 0.7241(4) 0.5836(3) 0.0154(7) Uani 1 1 d . . . . .
C26 C 0.2906(5) 0.8396(4) 0.6691(3) 0.0198(8) Uani 1 1 d . . . . .
H26 H 0.366006 0.850420 0.729262 0.024 Uiso 1 1 calc R U . . .
C27 C 0.2379(6) 0.9390(4) 0.6670(3) 0.0258(10) Uani 1 1 d . . . . .
H27 H 0.277658 1.016682 0.725959 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1285(5) 0.9263(4) 0.5802(3) 0.0248(9) Uani 1 1 d . . . . .
H28 H 0.095502 0.995373 0.579075 0.030 Uiso 1 1 calc R U . . .
C29 C 0.0674(5) 0.8116(4) 0.4948(3) 0.0193(8) Uani 1 1 d . . . . .
H29 H -0.009551 0.801192 0.435584 0.023 Uiso 1 1 calc R U . . .
Cl2 Cl 0.8952(2) 0.8299(2) -0.04304(14) 0.0624(5) Uani 1 1 d . . . . .
Cl3 Cl 0.69993(19) 0.70343(15) 0.03588(13) 0.0568(5) Uani 1 1 d . . . . .
Cl4 Cl 0.6945(2) 0.94432(16) 0.03854(14) 0.0606(4) Uani 1 1 d . . . . .
C30 C 0.7173(6) 0.8032(5) -0.0283(3) 0.0297(10) Uani 1 1 d . . . . .
H30 H 0.637978 0.760843 -0.098064 0.036 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.966(3) . ?
Pt1 C25 1.989(4) . ?
Pt1 N1 2.194(3) . ?
Pt1 Cl1 2.3211(10) . ?
N1 C1 1.350(5) . ?
N1 C5 1.380(5) . ?
N2 C19 1.349(5) . ?
N2 C15 1.350(5) . ?
C1 C2 1.396(6) . ?
C1 C6 1.498(5) . ?
C2 C3 1.386(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(6) . ?
C3 C11 1.531(5) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C15 1.463(5) . ?
C6 C7 1.532(6) . ?
C6 C10 1.544(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.544(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.539(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.541(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.530(6) . ?
C11 C12 1.537(6) . ?
C11 C14 1.538(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.393(5) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(5) . ?
C17 C20 1.533(5) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C24 1.476(5) . ?
C20 C21 1.518(6) . ?
C20 C23 1.534(6) . ?
C20 C22 1.544(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.399(6) . ?
C24 C25 1.409(5) . ?
C25 C26 1.398(5) . ?
C26 C27 1.396(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
Cl2 C30 1.762(6) . ?
Cl3 C30 1.758(5) . ?
Cl4 C30 1.731(5) . ?
C30 H30 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 C25 82.26(15) . . ?
N2 Pt1 N1 78.20(13) . . ?
C25 Pt1 N1 160.27(15) . . ?
N2 Pt1 Cl1 171.01(10) . . ?
C25 Pt1 Cl1 93.02(12) . . ?
N1 Pt1 Cl1 106.71(9) . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Pt1 131.6(3) . . ?
C5 N1 Pt1 110.2(2) . . ?
C19 N2 C15 122.0(3) . . ?
C19 N2 Pt1 117.3(3) . . ?
C15 N2 Pt1 120.3(3) . . ?
N1 C1 C2 120.9(3) . . ?
N1 C1 C6 118.4(3) . . ?
C2 C1 C6 120.6(3) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 115.8(4) . . ?
C2 C3 C11 122.7(4) . . ?
C4 C3 C11 121.5(3) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 N1 121.5(3) . . ?
C4 C5 C15 122.2(3) . . ?
N1 C5 C15 116.3(3) . . ?
C1 C6 C7 115.9(3) . . ?
C1 C6 C10 113.5(3) . . ?
C7 C6 C10 102.6(3) . . ?
C1 C6 H6 108.2 . . ?
C7 C6 H6 108.2 . . ?
C10 C6 H6 108.2 . . ?
C6 C7 C8 103.6(3) . . ?
C6 C7 H7A 111.0 . . ?
C8 C7 H7A 111.0 . . ?
C6 C7 H7B 111.0 . . ?
C8 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C9 C8 C7 106.3(3) . . ?
C9 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C8 C9 C10 106.1(4) . . ?
C8 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C9 C10 C6 104.0(4) . . ?
C9 C10 H10A 111.0 . . ?
C6 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
C6 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C13 C11 C3 111.7(3) . . ?
C13 C11 C12 109.0(4) . . ?
C3 C11 C12 109.7(4) . . ?
C13 C11 C14 108.9(4) . . ?
C3 C11 C14 108.8(4) . . ?
C12 C11 C14 108.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 119.1(4) . . ?
N2 C15 C5 114.3(3) . . ?
C16 C15 C5 126.6(3) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 117.0(3) . . ?
C16 C17 C20 122.1(3) . . ?
C18 C17 C20 120.8(4) . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N2 C19 C18 119.6(3) . . ?
N2 C19 C24 112.4(3) . . ?
C18 C19 C24 128.0(4) . . ?
C21 C20 C17 111.1(3) . . ?
C21 C20 C23 108.7(4) . . ?
C17 C20 C23 111.5(3) . . ?
C21 C20 C22 109.8(4) . . ?
C17 C20 C22 107.9(3) . . ?
C23 C20 C22 107.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 121.6(4) . . ?
C29 C24 C19 122.7(4) . . ?
C25 C24 C19 115.7(4) . . ?
C26 C25 C24 117.7(4) . . ?
C26 C25 Pt1 130.1(3) . . ?
C24 C25 Pt1 112.2(3) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
C24 C29 H29 120.2 . . ?
Cl4 C30 Cl3 111.1(3) . . ?
Cl4 C30 Cl2 110.2(3) . . ?
Cl3 C30 Cl2 109.1(3) . . ?
Cl4 C30 H30 108.8 . . ?
Cl3 C30 H30 108.8 . . ?
Cl2 C30 H30 108.8 . . ?

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
C5 N1 C1 C2 5.1(6) . . . . ?
Pt1 N1 C1 C2 -171.8(3) . . . . ?
C5 N1 C1 C6 -174.9(3) . . . . ?
Pt1 N1 C1 C6 8.2(6) . . . . ?
N1 C1 C2 C3 -2.2(7) . . . . ?
C6 C1 C2 C3 177.7(4) . . . . ?
C1 C2 C3 C4 -2.0(6) . . . . ?
C1 C2 C3 C11 178.3(4) . . . . ?
C2 C3 C4 C5 3.2(6) . . . . ?
C11 C3 C4 C5 -177.0(4) . . . . ?
C3 C4 C5 N1 -0.4(6) . . . . ?
C3 C4 C5 C15 -179.9(4) . . . . ?
C1 N1 C5 C4 -3.8(6) . . . . ?
Pt1 N1 C5 C4 173.7(3) . . . . ?
C1 N1 C5 C15 175.7(3) . . . . ?
Pt1 N1 C5 C15 -6.8(4) . . . . ?
N1 C1 C6 C7 133.5(4) . . . . ?
C2 C1 C6 C7 -46.4(5) . . . . ?
N1 C1 C6 C10 -108.1(4) . . . . ?
C2 C1 C6 C10 71.9(5) . . . . ?
C1 C6 C7 C8 164.7(3) . . . . ?
C10 C6 C7 C8 40.5(4) . . . . ?
C6 C7 C8 C9 -26.1(4) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C8 C9 C10 C6 23.4(5) . . . . ?
C1 C6 C10 C9 -165.4(4) . . . . ?
C7 C6 C10 C9 -39.6(4) . . . . ?
C2 C3 C11 C13 -3.6(6) . . . . ?
C4 C3 C11 C13 176.6(4) . . . . ?
C2 C3 C11 C12 117.4(5) . . . . ?
C4 C3 C11 C12 -62.3(5) . . . . ?
C2 C3 C11 C14 -123.9(5) . . . . ?
C4 C3 C11 C14 56.3(5) . . . . ?
C19 N2 C15 C16 -2.0(6) . . . . ?
Pt1 N2 C15 C16 -173.8(3) . . . . ?
C19 N2 C15 C5 177.7(3) . . . . ?
Pt1 N2 C15 C5 5.9(5) . . . . ?
C4 C5 C15 N2 -179.1(4) . . . . ?
N1 C5 C15 N2 1.4(5) . . . . ?
C4 C5 C15 C16 0.5(6) . . . . ?
N1 C5 C15 C16 -178.9(4) . . . . ?
N2 C15 C16 C17 1.6(6) . . . . ?
C5 C15 C16 C17 -178.0(4) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C15 C16 C17 C20 176.9(4) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C20 C17 C18 C19 -177.9(4) . . . . ?
C15 N2 C19 C18 1.2(6) . . . . ?
Pt1 N2 C19 C18 173.1(3) . . . . ?
C15 N2 C19 C24 -176.2(3) . . . . ?
Pt1 N2 C19 C24 -4.2(4) . . . . ?
C17 C18 C19 N2 0.1(6) . . . . ?
C17 C18 C19 C24 177.0(4) . . . . ?
C16 C17 C20 C21 31.6(6) . . . . ?
C18 C17 C20 C21 -151.1(4) . . . . ?
C16 C17 C20 C23 153.0(4) . . . . ?
C18 C17 C20 C23 -29.7(5) . . . . ?
C16 C17 C20 C22 -88.8(5) . . . . ?
C18 C17 C20 C22 88.5(5) . . . . ?
N2 C19 C24 C29 -177.0(4) . . . . ?
C18 C19 C24 C29 6.0(7) . . . . ?
N2 C19 C24 C25 3.1(5) . . . . ?
C18 C19 C24 C25 -174.0(4) . . . . ?
C29 C24 C25 C26 0.9(6) . . . . ?
C19 C24 C25 C26 -179.1(4) . . . . ?
C29 C24 C25 Pt1 179.4(3) . . . . ?
C19 C24 C25 Pt1 -0.6(5) . . . . ?
C24 C25 C26 C27 -0.9(6) . . . . ?
Pt1 C25 C26 C27 -179.2(3) . . . . ?
C25 C26 C27 C28 -0.3(7) . . . . ?
C26 C27 C28 C29 1.7(7) . . . . ?
C27 C28 C29 C24 -1.7(7) . . . . ?
C25 C24 C29 C28 0.4(6) . . . . ?
C19 C24 C29 C28 -179.5(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR WH184                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_JFS396F1
_database_code_depnum_ccdc_archive 'CCDC 1998753'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;CDIFX ISCR CNRS Univ Rennes  
France
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 09 mars 2020                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H47 Cl N2 O Pt'
_chemical_formula_sum            'C35 H47 Cl N2 O Pt'
_chemical_formula_weight         742.28
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8560(12)
_cell_length_b                   31.710(4)
_cell_length_c                   12.7673(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.735(5)
_cell_angle_gamma                90
_cell_volume                     3567.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9817
_cell_measurement_theta_min      2.3980
_cell_measurement_theta_max      27.4052
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.1069790
_diffrn_orient_matrix_UB_21      -0.0184732
_diffrn_orient_matrix_UB_31      -0.0330660
_diffrn_orient_matrix_UB_12      0.0284381
_diffrn_orient_matrix_UB_22      0.0683196
_diffrn_orient_matrix_UB_32      0.0268406
_diffrn_orient_matrix_UB_13      0.0062126
_diffrn_orient_matrix_UB_23      -0.0135097
_diffrn_orient_matrix_UB_33      0.0278103


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1496
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_T_max  0.785

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0572
_diffrn_reflns_av_uneti/neti     0.0797
_diffrn_reflns_number            30907
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.054
_diffrn_reflns_theta_max         27.408
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             15784
_reflns_number_gt                14031
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     0.947
_reflns_Friedel_fraction_full    0.962

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+32.8120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15784
_refine_ls_number_parameters     722
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.568
_refine_diff_density_min         -4.336
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.063(13)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.48231(4) 0.24398(2) 0.19083(3) 0.01690(10) Uani 1 1 d . . . . .
Cl1 Cl 0.4690(4) 0.25158(11) 0.0110(2) 0.0296(7) Uani 1 1 d . . . . .
O1 O 0.6832(11) 0.3770(3) 0.0676(8) 0.025(2) Uani 1 1 d . . . . .
N1 N 0.6353(10) 0.2937(3) 0.2542(7) 0.0125(8) Uani 1 1 d . . . . .
N2 N 0.4918(10) 0.2322(3) 0.3444(7) 0.0125(8) Uani 1 1 d . . . . .
C1 C 0.6897(14) 0.3288(4) 0.2118(9) 0.017(2) Uani 1 1 d . . . . .
C2 C 0.7712(15) 0.3593(4) 0.2723(11) 0.019(3) Uani 1 1 d . . . . .
H2 H 0.809543 0.383148 0.238393 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7978(14) 0.3558(4) 0.3813(11) 0.021(3) Uani 1 1 d . . . . .
C4 C 0.7408(14) 0.3200(4) 0.4252(10) 0.022(3) Uani 1 1 d . . . . .
H4 H 0.756399 0.315754 0.499122 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6599(12) 0.2900(3) 0.3611(9) 0.014(2) Uani 1 1 d . . . . .
C6 C 0.8749(15) 0.3920(4) 0.4485(11) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.935(2) 0.3768(5) 0.5553(13) 0.044(4) Uani 1 1 d . . . . .
H7A H 0.850074 0.369834 0.595933 0.065 Uiso 1 1 calc R U . . .
H7B H 0.997036 0.398919 0.591782 0.065 Uiso 1 1 calc R U . . .
H7C H 0.997239 0.351581 0.548340 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7490(19) 0.4253(5) 0.4576(15) 0.043(4) Uani 1 1 d . . . . .
H8A H 0.706354 0.433802 0.386925 0.064 Uiso 1 1 calc R U . . .
H8B H 0.792267 0.450001 0.495726 0.064 Uiso 1 1 calc R U . . .
H8C H 0.668718 0.413171 0.495723 0.064 Uiso 1 1 calc R U . . .
C9 C 1.0036(17) 0.4124(5) 0.3945(14) 0.041(4) Uani 1 1 d . . . . .
H9A H 1.083413 0.391541 0.387198 0.062 Uiso 1 1 calc R U . . .
H9B H 1.045785 0.436152 0.437133 0.062 Uiso 1 1 calc R U . . .
H9C H 0.963937 0.422658 0.324701 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5851(13) 0.2556(3) 0.4074(9) 0.018(2) Uani 1 1 d . U . . .
C11 C 0.5854(11) 0.2462(6) 0.5169(7) 0.0178(16) Uani 1 1 d . U . . .
H11 H 0.649457 0.262154 0.566153 0.021 Uiso 1 1 calc R U . . .
C12 C 0.4986(14) 0.2156(4) 0.5531(9) 0.0184(18) Uani 1 1 d . U . . .
C13 C 0.4073(14) 0.1926(4) 0.4789(10) 0.0195(18) Uani 1 1 d . U . . .
H13 H 0.343943 0.170979 0.501938 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4067(13) 0.2003(4) 0.3733(9) 0.0158(19) Uani 1 1 d . U . . .
C15 C 0.4949(15) 0.2103(5) 0.6732(10) 0.026(3) Uani 1 1 d . . . . .
C16 C 0.4460(16) 0.2531(5) 0.7168(9) 0.032(4) Uani 1 1 d . . . . .
H16A H 0.347218 0.261295 0.680993 0.048 Uiso 1 1 calc R U . . .
H16B H 0.521580 0.274663 0.704377 0.048 Uiso 1 1 calc R U . . .
H16C H 0.438097 0.250610 0.792522 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6560(17) 0.1993(5) 0.7228(11) 0.034(3) Uani 1 1 d . . . . .
H17A H 0.658526 0.200101 0.799664 0.051 Uiso 1 1 calc R U . . .
H17B H 0.728400 0.219910 0.699792 0.051 Uiso 1 1 calc R U . . .
H17C H 0.683500 0.171032 0.700390 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3829(19) 0.1762(5) 0.7008(11) 0.037(3) Uani 1 1 d . . . . .
H18A H 0.281703 0.182717 0.666266 0.055 Uiso 1 1 calc R U . . .
H18B H 0.379234 0.175487 0.777228 0.055 Uiso 1 1 calc R U . . .
H18C H 0.416023 0.148751 0.676542 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3149(14) 0.1793(4) 0.2848(9) 0.018(2) Uani 1 1 d . . . . .
C20 C 0.2165(15) 0.1460(5) 0.2986(11) 0.024(3) Uani 1 1 d . . . . .
H20 H 0.208981 0.134447 0.366481 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1291(14) 0.1301(4) 0.2107(11) 0.027(3) Uani 1 1 d . . . . .
H21 H 0.061529 0.107311 0.218307 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1406(15) 0.1475(4) 0.1125(12) 0.028(3) Uani 1 1 d . . . . .
H22 H 0.078268 0.137037 0.053266 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2424(16) 0.1801(4) 0.0994(11) 0.029(3) Uani 1 1 d . . . . .
H23 H 0.250173 0.191315 0.031148 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3324(13) 0.1962(3) 0.1849(10) 0.018(2) Uani 1 1 d . . . . .
C25 C 0.6548(16) 0.3345(4) 0.0959(10) 0.024(3) Uani 1 1 d . . . . .
H25A H 0.718661 0.315274 0.058053 0.028 Uiso 1 1 calc R U . . .
H25B H 0.547112 0.327478 0.075081 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5596(14) 0.3968(4) 0.0042(10) 0.023(2) Uani 1 1 d . . . . .
H26 H 0.462708 0.389942 0.034561 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5864(14) 0.4445(4) 0.0123(10) 0.021(2) Uani 1 1 d . . . . .
H27 H 0.683839 0.450510 -0.018331 0.026 Uiso 1 1 calc R U . . .
C28 C 0.4578(15) 0.4665(4) -0.0595(11) 0.027(3) Uani 1 1 d . . . . .
H28A H 0.359604 0.461112 -0.031070 0.033 Uiso 1 1 calc R U . . .
H28B H 0.475406 0.497350 -0.057760 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4477(17) 0.4518(4) -0.1709(11) 0.030(3) Uani 1 1 d . . . . .
H29A H 0.542454 0.459328 -0.201538 0.036 Uiso 1 1 calc R U . . .
H29B H 0.362622 0.466484 -0.212045 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4228(15) 0.4040(4) -0.1797(11) 0.026(3) Uani 1 1 d . . . . .
H30 H 0.323979 0.397393 -0.151734 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5483(16) 0.3811(4) -0.1100(11) 0.026(3) Uani 1 1 d . . . . .
H31A H 0.527217 0.350451 -0.111386 0.031 Uiso 1 1 calc R U . . .
H31B H 0.646704 0.385665 -0.138797 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6040(18) 0.4609(4) 0.1255(10) 0.030(3) Uani 1 1 d . . . . .
H32 H 0.687653 0.444247 0.164560 0.037 Uiso 1 1 calc R U . . .
C33 C 0.463(2) 0.4550(6) 0.1839(14) 0.054(5) Uani 1 1 d . . . . .
H33A H 0.373145 0.464123 0.138735 0.080 Uiso 1 1 calc R U . . .
H33B H 0.473277 0.471943 0.248430 0.080 Uiso 1 1 calc R U . . .
H33C H 0.452767 0.425182 0.202027 0.080 Uiso 1 1 calc R U . . .
C34 C 0.653(2) 0.5077(5) 0.1313(15) 0.050(4) Uani 1 1 d . . . . .
H34A H 0.735066 0.512183 0.086676 0.075 Uiso 1 1 calc R U . . .
H34B H 0.687826 0.514983 0.204234 0.075 Uiso 1 1 calc R U . . .
H34C H 0.565977 0.525491 0.106579 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4140(19) 0.3880(5) -0.2910(11) 0.037(3) Uani 1 1 d . . . . .
H35A H 0.332953 0.402895 -0.333967 0.055 Uiso 1 1 calc R U . . .
H35B H 0.392164 0.357697 -0.291916 0.055 Uiso 1 1 calc R U . . .
H35C H 0.511023 0.393006 -0.319616 0.055 Uiso 1 1 calc R U . . .
Pt2 Pt 1.01424(4) 0.24663(2) 0.35619(3) 0.01604(10) Uani 1 1 d . . . . .
Cl2 Cl 1.0169(3) 0.23727(10) 0.5363(2) 0.0256(7) Uani 1 1 d . . . . .
O2 O 0.8228(14) 0.1089(3) 0.4557(9) 0.035(3) Uani 1 1 d . . . . .
N3 N 0.8653(10) 0.1971(3) 0.2861(7) 0.0125(8) Uani 1 1 d . . . . .
N4 N 1.0108(10) 0.2602(3) 0.2085(7) 0.0125(8) Uani 1 1 d . . . . .
C36 C 0.8063(14) 0.1612(4) 0.3249(10) 0.019(2) Uani 1 1 d . . . . .
C37 C 0.7189(16) 0.1328(4) 0.2598(11) 0.020(3) Uani 1 1 d . . . . .
H37 H 0.674676 0.109144 0.290602 0.024 Uiso 1 1 calc R U . . .
C38 C 0.6956(13) 0.1384(4) 0.1527(10) 0.020(2) Uani 1 1 d . . . . .
C39 C 0.7556(13) 0.1749(4) 0.1132(8) 0.015(2) Uani 1 1 d . . . . .
H39 H 0.737635 0.180961 0.040172 0.019 Uiso 1 1 calc R U . . .
C40 C 0.8419(14) 0.2030(4) 0.1792(9) 0.018(2) Uani 1 1 d . . . . .
C41 C 0.6146(14) 0.1054(4) 0.0780(11) 0.022(3) Uani 1 1 d . . . . .
C42 C 0.7364(16) 0.0730(4) 0.0554(13) 0.035(3) Uani 1 1 d . . . . .
H42A H 0.692072 0.052125 0.004604 0.052 Uiso 1 1 calc R U . . .
H42B H 0.774029 0.058717 0.120938 0.052 Uiso 1 1 calc R U . . .
H42C H 0.820632 0.087405 0.026187 0.052 Uiso 1 1 calc R U . . .
C43 C 0.4897(15) 0.0835(4) 0.1354(11) 0.027(3) Uani 1 1 d . . . . .
H43A H 0.425689 0.104917 0.164203 0.041 Uiso 1 1 calc R U . . .
H43B H 0.537300 0.065997 0.192758 0.041 Uiso 1 1 calc R U . . .
H43C H 0.427258 0.065703 0.085416 0.041 Uiso 1 1 calc R U . . .
C44 C 0.5462(18) 0.1253(4) -0.0246(11) 0.030(3) Uani 1 1 d . . . . .
H44A H 0.480315 0.104802 -0.064153 0.045 Uiso 1 1 calc R U . . .
H44B H 0.627768 0.133816 -0.066660 0.045 Uiso 1 1 calc R U . . .
H44C H 0.486545 0.150150 -0.008879 0.045 Uiso 1 1 calc R U . . .
C45 C 0.9217(11) 0.2387(3) 0.1327(7) 0.0125(9) Uani 1 1 d . U . . .
C46 C 0.9245(10) 0.2448(6) 0.0284(7) 0.0126(9) Uani 1 1 d . U . . .
H46 H 0.869288 0.226914 -0.021444 0.015 Uiso 1 1 calc R U . . .
C47 C 1.0151(12) 0.2795(3) -0.0049(9) 0.0127(9) Uani 1 1 d . U . . .
C48 C 1.1057(12) 0.3017(3) 0.0729(8) 0.0127(9) Uani 1 1 d . U . . .
H48 H 1.171159 0.323409 0.053133 0.015 Uiso 1 1 calc R U . . .
C49 C 1.1004(12) 0.2924(3) 0.1770(9) 0.0127(9) Uani 1 1 d . U . . .
C50 C 1.0181(14) 0.2868(4) -0.1222(9) 0.021(2) Uani 1 1 d . . . . .
C51 C 1.0588(12) 0.2444(6) -0.1715(7) 0.025(2) Uani 1 1 d . . . . .
H51A H 1.155746 0.234201 -0.136948 0.038 Uiso 1 1 calc R U . . .
H51B H 1.067283 0.248293 -0.246804 0.038 Uiso 1 1 calc R U . . .
H51C H 0.979101 0.223669 -0.161992 0.038 Uiso 1 1 calc R U . . .
C52 C 0.8610(15) 0.3021(5) -0.1698(11) 0.030(3) Uani 1 1 d . . . . .
H52A H 0.782570 0.282935 -0.149014 0.045 Uiso 1 1 calc R U . . .
H52B H 0.858022 0.302648 -0.246755 0.045 Uiso 1 1 calc R U . . .
H52C H 0.842386 0.330586 -0.144011 0.045 Uiso 1 1 calc R U . . .
C53 C 1.1377(17) 0.3197(5) -0.1463(11) 0.030(3) Uani 1 1 d . . . . .
H53A H 1.111579 0.347103 -0.117506 0.045 Uiso 1 1 calc R U . . .
H53B H 1.139833 0.322091 -0.222656 0.045 Uiso 1 1 calc R U . . .
H53C H 1.237719 0.310856 -0.114043 0.045 Uiso 1 1 calc R U . . .
C54 C 1.1889(12) 0.3120(3) 0.2689(9) 0.015(2) Uani 1 1 d . . . . .
C55 C 1.2898(15) 0.3446(4) 0.2607(11) 0.019(2) Uani 1 1 d . . . . .
H55 H 1.303056 0.356236 0.193745 0.023 Uiso 1 1 calc R U . . .
C56 C 1.3723(14) 0.3603(4) 0.3505(10) 0.020(2) Uani 1 1 d . . . . .
H56 H 1.441827 0.382875 0.345119 0.024 Uiso 1 1 calc R U . . .
C57 C 1.3528(14) 0.3431(4) 0.4475(10) 0.025(3) Uani 1 1 d . . . . .
H57 H 1.411394 0.353510 0.508481 0.030 Uiso 1 1 calc R U . . .
C58 C 1.2482(14) 0.3107(4) 0.4577(10) 0.021(2) Uani 1 1 d . . . . .
H58 H 1.234719 0.299923 0.525554 0.026 Uiso 1 1 calc R U . . .
C59 C 1.1630(14) 0.2940(4) 0.3688(10) 0.021(2) Uani 1 1 d . . . . .
C60 C 0.8420(17) 0.1538(4) 0.4402(10) 0.024(3) Uani 1 1 d . . . . .
H60A H 0.947413 0.162458 0.463348 0.028 Uiso 1 1 calc R U . . .
H60B H 0.771974 0.170017 0.480657 0.028 Uiso 1 1 calc R U . . .
C61 C 0.8108(17) 0.0987(4) 0.5624(11) 0.030(3) Uani 1 1 d . . . . .
H61 H 0.722953 0.114316 0.586986 0.036 Uiso 1 1 calc R U . . .
C62 C 0.776(2) 0.0512(4) 0.5617(11) 0.038(3) Uani 1 1 d . . . . .
H62 H 0.865194 0.036752 0.535600 0.045 Uiso 1 1 calc R U . . .
C63 C 0.768(3) 0.0360(6) 0.6771(15) 0.059(5) Uani 1 1 d . . . . .
H63A H 0.678486 0.048968 0.705130 0.071 Uiso 1 1 calc R U . . .
H63B H 0.753850 0.005028 0.677256 0.071 Uiso 1 1 calc R U . . .
C64 C 0.910(2) 0.0473(5) 0.7489(14) 0.053(5) Uani 1 1 d . . . . .
H64A H 0.997806 0.031609 0.725909 0.064 Uiso 1 1 calc R U . . .
H64B H 0.896865 0.038466 0.821749 0.064 Uiso 1 1 calc R U . . .
C65 C 0.9445(19) 0.0946(5) 0.7478(12) 0.037(3) Uani 1 1 d . . . . .
H65 H 0.858486 0.109870 0.776167 0.044 Uiso 1 1 calc R U . . .
C66 C 0.9532(19) 0.1089(5) 0.6350(11) 0.034(3) Uani 1 1 d . . . . .
H66A H 1.041542 0.095262 0.607355 0.041 Uiso 1 1 calc R U . . .
H66B H 0.970195 0.139798 0.634485 0.041 Uiso 1 1 calc R U . . .
C67 C 0.636(2) 0.0384(5) 0.4865(14) 0.051(5) Uani 1 1 d . . . . .
H67 H 0.654913 0.048214 0.414557 0.061 Uiso 1 1 calc R U . . .
C68 C 0.617(3) -0.0090(6) 0.4804(17) 0.071(7) Uani 1 1 d . . . . .
H68A H 0.713517 -0.021936 0.466475 0.106 Uiso 1 1 calc R U . . .
H68B H 0.538733 -0.016153 0.423483 0.106 Uiso 1 1 calc R U . . .
H68C H 0.586914 -0.019577 0.547378 0.106 Uiso 1 1 calc R U . . .
C69 C 0.486(3) 0.0599(8) 0.513(3) 0.102(11) Uani 1 1 d . . . . .
H69A H 0.461685 0.050756 0.582302 0.153 Uiso 1 1 calc R U . . .
H69B H 0.403168 0.051974 0.459623 0.153 Uiso 1 1 calc R U . . .
H69C H 0.498794 0.090637 0.512456 0.153 Uiso 1 1 calc R U . . .
C70 C 1.090(2) 0.1052(6) 0.8170(13) 0.050(5) Uani 1 1 d . . . . .
H70A H 1.177451 0.095361 0.782927 0.075 Uiso 1 1 calc R U . . .
H70B H 1.088214 0.091343 0.885456 0.075 Uiso 1 1 calc R U . . .
H70C H 1.096481 0.135836 0.827145 0.075 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.989(9) . ?
Pt1 C24 2.012(11) . ?
Pt1 N1 2.182(9) . ?
Pt1 Cl1 2.299(3) . ?
O1 C25 1.422(15) . ?
O1 C26 1.439(14) . ?
N1 C1 1.346(15) . ?
N1 C5 1.365(14) . ?
N2 C10 1.322(14) . ?
N2 C14 1.336(14) . ?
C1 C2 1.395(17) . ?
C1 C25 1.493(17) . ?
C2 C3 1.392(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(18) . ?
C3 C6 1.552(17) . ?
C4 C5 1.404(16) . ?
C4 H4 0.9500 . ?
C5 C10 1.434(14) . ?
C6 C7 1.49(2) . ?
C6 C9 1.53(2) . ?
C6 C8 1.55(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.429(13) . ?
C11 C12 1.348(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(16) . ?
C12 C15 1.547(17) . ?
C13 C14 1.369(16) . ?
C13 H13 0.9500 . ?
C14 C19 1.483(15) . ?
C15 C18 1.531(19) . ?
C15 C17 1.542(19) . ?
C15 C16 1.55(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.389(19) . ?
C19 C24 1.407(17) . ?
C20 C21 1.392(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.38(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.39(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(17) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.534(18) . ?
C26 C27 1.534(16) . ?
C26 H26 1.0000 . ?
C27 C32 1.529(18) . ?
C27 C28 1.554(16) . ?
C27 H27 1.0000 . ?
C28 C29 1.491(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.536(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.50(2) . ?
C30 C31 1.534(18) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.53(2) . ?
C32 C34 1.55(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Pt2 N4 1.931(9) . ?
Pt2 C59 1.995(13) . ?
Pt2 N3 2.185(9) . ?
Pt2 Cl2 2.317(3) . ?
O2 C61 1.413(17) . ?
O2 C60 1.451(15) . ?
N3 C36 1.365(15) . ?
N3 C40 1.372(14) . ?
N4 C45 1.367(13) . ?
N4 C49 1.378(13) . ?
C36 C37 1.405(18) . ?
C36 C60 1.492(17) . ?
C37 C38 1.373(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(17) . ?
C38 C41 1.543(18) . ?
C39 C40 1.399(16) . ?
C39 H39 0.9500 . ?
C40 C45 1.490(15) . ?
C41 C44 1.523(19) . ?
C41 C42 1.538(17) . ?
C41 C43 1.551(17) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.348(12) . ?
C46 C47 1.452(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(14) . ?
C47 C50 1.518(16) . ?
C48 C49 1.367(15) . ?
C48 H48 0.9500 . ?
C49 C54 1.481(14) . ?
C50 C53 1.539(18) . ?
C50 C52 1.540(17) . ?
C50 C51 1.54(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.376(17) . ?
C54 C59 1.435(18) . ?
C55 C56 1.389(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.398(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.403(17) . ?
C58 H58 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.52(2) . ?
C61 C62 1.536(18) . ?
C61 H61 1.0000 . ?
C62 C67 1.55(2) . ?
C62 C63 1.56(2) . ?
C62 H62 1.0000 . ?
C63 C64 1.53(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.53(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.52(2) . ?
C65 C70 1.52(2) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.51(2) . ?
C67 C69 1.56(3) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
N2 Pt1 C24 81.9(5) . . ?
N2 Pt1 N1 78.9(4) . . ?
C24 Pt1 N1 160.4(5) . . ?
N2 Pt1 Cl1 175.2(3) . . ?
C24 Pt1 Cl1 94.2(4) . . ?
N1 Pt1 Cl1 105.2(3) . . ?
C25 O1 C26 114.3(10) . . ?
C1 N1 C5 116.4(9) . . ?
C1 N1 Pt1 133.0(8) . . ?
C5 N1 Pt1 109.9(7) . . ?
C10 N2 C14 126.4(10) . . ?
C10 N2 Pt1 117.2(7) . . ?
C14 N2 Pt1 116.4(7) . . ?
N1 C1 C2 122.5(11) . . ?
N1 C1 C25 116.9(10) . . ?
C2 C1 C25 120.6(11) . . ?
C3 C2 C1 121.6(12) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 116.1(11) . . ?
C4 C3 C6 122.8(12) . . ?
C2 C3 C6 120.9(12) . . ?
C3 C4 C5 120.4(11) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 123.0(10) . . ?
N1 C5 C10 116.3(10) . . ?
C4 C5 C10 120.4(10) . . ?
C7 C6 C9 109.5(13) . . ?
C7 C6 C8 110.3(14) . . ?
C9 C6 C8 108.6(13) . . ?
C7 C6 C3 111.2(12) . . ?
C9 C6 C3 111.7(12) . . ?
C8 C6 C3 105.4(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 114.7(11) . . ?
N2 C10 C5 117.6(10) . . ?
C11 C10 C5 127.3(11) . . ?
C12 C11 C10 122.7(11) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C13 117.2(11) . . ?
C11 C12 C15 119.2(10) . . ?
C13 C12 C15 123.4(11) . . ?
C14 C13 C12 121.4(11) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N2 C14 C13 117.4(10) . . ?
N2 C14 C19 114.3(10) . . ?
C13 C14 C19 128.2(11) . . ?
C18 C15 C17 109.9(12) . . ?
C18 C15 C16 109.0(12) . . ?
C17 C15 C16 109.3(11) . . ?
C18 C15 C12 112.6(11) . . ?
C17 C15 C12 108.7(11) . . ?
C16 C15 C12 107.2(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 122.1(11) . . ?
C20 C19 C14 123.2(11) . . ?
C24 C19 C14 114.7(11) . . ?
C19 C20 C21 118.6(13) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 120.1(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.8(12) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.5(14) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 117.9(12) . . ?
C23 C24 Pt1 129.3(11) . . ?
C19 C24 Pt1 112.6(9) . . ?
O1 C25 C1 110.0(10) . . ?
O1 C25 H25A 109.7 . . ?
C1 C25 H25A 109.7 . . ?
O1 C25 H25B 109.7 . . ?
C1 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O1 C26 C31 111.5(11) . . ?
O1 C26 C27 106.8(10) . . ?
C31 C26 C27 112.2(10) . . ?
O1 C26 H26 108.7 . . ?
C31 C26 H26 108.7 . . ?
C27 C26 H26 108.7 . . ?
C32 C27 C26 113.5(10) . . ?
C32 C27 C28 113.9(11) . . ?
C26 C27 C28 107.7(10) . . ?
C32 C27 H27 107.1 . . ?
C26 C27 H27 107.1 . . ?
C28 C27 H27 107.1 . . ?
C29 C28 C27 113.1(11) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 111.9(11) . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C35 C30 C31 110.9(12) . . ?
C35 C30 C29 113.3(11) . . ?
C31 C30 C29 109.5(11) . . ?
C35 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C29 C30 H30 107.7 . . ?
C26 C31 C30 111.9(11) . . ?
C26 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C26 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C27 114.2(12) . . ?
C33 C32 C34 109.3(13) . . ?
C27 C32 C34 111.8(12) . . ?
C33 C32 H32 107.1 . . ?
C27 C32 H32 107.1 . . ?
C34 C32 H32 107.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 Pt2 C59 81.8(5) . . ?
N4 Pt2 N3 79.0(4) . . ?
C59 Pt2 N3 160.3(5) . . ?
N4 Pt2 Cl2 174.5(3) . . ?
C59 Pt2 Cl2 94.3(4) . . ?
N3 Pt2 Cl2 105.1(3) . . ?
C61 O2 C60 112.2(10) . . ?
C36 N3 C40 116.8(10) . . ?
C36 N3 Pt2 133.4(8) . . ?
C40 N3 Pt2 109.5(7) . . ?
C45 N4 C49 118.0(9) . . ?
C45 N4 Pt2 122.2(7) . . ?
C49 N4 Pt2 119.8(7) . . ?
N3 C36 C37 121.8(11) . . ?
N3 C36 C60 116.1(10) . . ?
C37 C36 C60 122.1(11) . . ?
C38 C37 C36 121.7(12) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C39 116.3(11) . . ?
C37 C38 C41 122.9(12) . . ?
C39 C38 C41 120.8(11) . . ?
C38 C39 C40 121.2(11) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
N3 C40 C39 122.0(10) . . ?
N3 C40 C45 118.0(9) . . ?
C39 C40 C45 119.8(10) . . ?
C44 C41 C42 110.0(12) . . ?
C44 C41 C38 111.8(10) . . ?
C42 C41 C38 106.2(10) . . ?
C44 C41 C43 110.5(11) . . ?
C42 C41 C43 109.6(11) . . ?
C38 C41 C43 108.7(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 124.3(11) . . ?
C46 C45 C40 123.9(11) . . ?
N4 C45 C40 111.0(8) . . ?
C45 C46 C47 117.5(11) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 H46 121.2 . . ?
C48 C47 C46 117.9(9) . . ?
C48 C47 C50 123.9(10) . . ?
C46 C47 C50 117.9(9) . . ?
C49 C48 C47 120.5(10) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 N4 121.4(10) . . ?
C48 C49 C54 127.7(10) . . ?
N4 C49 C54 110.8(9) . . ?
C47 C50 C53 112.3(10) . . ?
C47 C50 C52 109.5(10) . . ?
C53 C50 C52 108.6(11) . . ?
C47 C50 C51 107.3(10) . . ?
C53 C50 C51 108.4(11) . . ?
C52 C50 C51 110.7(10) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 121.8(11) . . ?
C55 C54 C49 123.5(11) . . ?
C59 C54 C49 114.7(10) . . ?
C54 C55 C56 120.0(13) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 119.7(12) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 121.2(11) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C59 120.6(12) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C54 116.6(11) . . ?
C58 C59 Pt2 130.3(10) . . ?
C54 C59 Pt2 113.0(8) . . ?
O2 C60 C36 105.9(10) . . ?
O2 C60 H60A 110.5 . . ?
C36 C60 H60A 110.5 . . ?
O2 C60 H60B 110.5 . . ?
C36 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
O2 C61 C66 113.6(13) . . ?
O2 C61 C62 104.7(11) . . ?
C66 C61 C62 111.5(12) . . ?
O2 C61 H61 109.0 . . ?
C66 C61 H61 109.0 . . ?
C62 C61 H61 109.0 . . ?
C61 C62 C67 114.1(12) . . ?
C61 C62 C63 109.1(13) . . ?
C67 C62 C63 113.3(14) . . ?
C61 C62 H62 106.6 . . ?
C67 C62 H62 106.6 . . ?
C63 C62 H62 106.6 . . ?
C64 C63 C62 112.5(15) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 C65 112.1(14) . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C70 111.3(14) . . ?
C66 C65 C64 109.3(13) . . ?
C70 C65 C64 111.6(13) . . ?
C66 C65 H65 108.2 . . ?
C70 C65 H65 108.2 . . ?
C64 C65 H65 108.2 . . ?
C65 C66 C61 113.3(13) . . ?
C65 C66 H66A 108.9 . . ?
C61 C66 H66A 108.9 . . ?
C65 C66 H66B 108.9 . . ?
C61 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C68 C67 C62 111.6(15) . . ?
C68 C67 C69 110.8(19) . . ?
C62 C67 C69 113.6(16) . . ?
C68 C67 H67 106.8 . . ?
C62 C67 H67 106.8 . . ?
C69 C67 H67 106.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
C5 N1 C1 C2 1.9(16) . . . . ?
Pt1 N1 C1 C2 171.0(9) . . . . ?
C5 N1 C1 C25 -176.2(10) . . . . ?
Pt1 N1 C1 C25 -7.1(16) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
C25 C1 C2 C3 176.4(12) . . . . ?
C1 C2 C3 C4 0.9(19) . . . . ?
C1 C2 C3 C6 -174.0(12) . . . . ?
C2 C3 C4 C5 -0.7(18) . . . . ?
C6 C3 C4 C5 174.1(11) . . . . ?
C1 N1 C5 C4 -1.7(16) . . . . ?
Pt1 N1 C5 C4 -173.2(9) . . . . ?
C1 N1 C5 C10 172.1(10) . . . . ?
Pt1 N1 C5 C10 0.6(11) . . . . ?
C3 C4 C5 N1 1.1(18) . . . . ?
C3 C4 C5 C10 -172.4(11) . . . . ?
C4 C3 C6 C7 23.2(19) . . . . ?
C2 C3 C6 C7 -162.3(14) . . . . ?
C4 C3 C6 C9 145.9(13) . . . . ?
C2 C3 C6 C9 -39.6(17) . . . . ?
C4 C3 C6 C8 -96.3(15) . . . . ?
C2 C3 C6 C8 78.2(16) . . . . ?
C14 N2 C10 C11 -3.3(17) . . . . ?
Pt1 N2 C10 C11 179.1(9) . . . . ?
C14 N2 C10 C5 -176.5(10) . . . . ?
Pt1 N2 C10 C5 5.9(13) . . . . ?
N1 C5 C10 N2 -4.1(15) . . . . ?
C4 C5 C10 N2 169.8(10) . . . . ?
N1 C5 C10 C11 -176.3(11) . . . . ?
C4 C5 C10 C11 -2.4(18) . . . . ?
N2 C10 C11 C12 0.5(19) . . . . ?
C5 C10 C11 C12 172.9(13) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C11 C12 C15 -174.4(12) . . . . ?
C11 C12 C13 C14 0.7(19) . . . . ?
C15 C12 C13 C14 175.5(11) . . . . ?
C10 N2 C14 C13 4.7(17) . . . . ?
Pt1 N2 C14 C13 -177.7(8) . . . . ?
C10 N2 C14 C19 -179.0(10) . . . . ?
Pt1 N2 C14 C19 -1.4(13) . . . . ?
C12 C13 C14 N2 -3.1(17) . . . . ?
C12 C13 C14 C19 -178.9(12) . . . . ?
C11 C12 C15 C18 176.1(13) . . . . ?
C13 C12 C15 C18 1.4(18) . . . . ?
C11 C12 C15 C17 -61.9(16) . . . . ?
C13 C12 C15 C17 123.5(13) . . . . ?
C11 C12 C15 C16 56.3(15) . . . . ?
C13 C12 C15 C16 -118.4(13) . . . . ?
N2 C14 C19 C20 -178.5(12) . . . . ?
C13 C14 C19 C20 -3(2) . . . . ?
N2 C14 C19 C24 0.1(15) . . . . ?
C13 C14 C19 C24 176.0(12) . . . . ?
C24 C19 C20 C21 -2(2) . . . . ?
C14 C19 C20 C21 176.4(12) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C19 -1.4(18) . . . . ?
C22 C23 C24 Pt1 -177.5(9) . . . . ?
C20 C19 C24 C23 3.1(18) . . . . ?
C14 C19 C24 C23 -175.6(11) . . . . ?
C20 C19 C24 Pt1 179.8(10) . . . . ?
C14 C19 C24 Pt1 1.1(13) . . . . ?
C26 O1 C25 C1 -129.1(11) . . . . ?
N1 C1 C25 O1 164.6(10) . . . . ?
C2 C1 C25 O1 -13.6(17) . . . . ?
C25 O1 C26 C31 -75.5(14) . . . . ?
C25 O1 C26 C27 161.6(11) . . . . ?
O1 C26 C27 C32 -55.4(14) . . . . ?
C31 C26 C27 C32 -177.9(11) . . . . ?
O1 C26 C27 C28 177.6(10) . . . . ?
C31 C26 C27 C28 55.1(14) . . . . ?
C32 C27 C28 C29 176.9(11) . . . . ?
C26 C27 C28 C29 -56.3(14) . . . . ?
C27 C28 C29 C30 57.7(15) . . . . ?
C28 C29 C30 C35 -179.3(12) . . . . ?
C28 C29 C30 C31 -55.0(15) . . . . ?
O1 C26 C31 C30 -176.6(10) . . . . ?
C27 C26 C31 C30 -56.8(14) . . . . ?
C35 C30 C31 C26 -179.9(11) . . . . ?
C29 C30 C31 C26 54.3(15) . . . . ?
C26 C27 C32 C33 -63.1(16) . . . . ?
C28 C27 C32 C33 60.6(16) . . . . ?
C26 C27 C32 C34 172.1(12) . . . . ?
C28 C27 C32 C34 -64.2(16) . . . . ?
C40 N3 C36 C37 -3.4(17) . . . . ?
Pt2 N3 C36 C37 -175.9(9) . . . . ?
C40 N3 C36 C60 175.9(11) . . . . ?
Pt2 N3 C36 C60 3.3(17) . . . . ?
N3 C36 C37 C38 4(2) . . . . ?
C60 C36 C37 C38 -175.3(13) . . . . ?
C36 C37 C38 C39 -3.7(19) . . . . ?
C36 C37 C38 C41 173.3(12) . . . . ?
C37 C38 C39 C40 3.4(17) . . . . ?
C41 C38 C39 C40 -173.7(11) . . . . ?
C36 N3 C40 C39 3.1(16) . . . . ?
Pt2 N3 C40 C39 177.4(9) . . . . ?
C36 N3 C40 C45 -172.0(10) . . . . ?
Pt2 N3 C40 C45 2.2(12) . . . . ?
C38 C39 C40 N3 -3.3(18) . . . . ?
C38 C39 C40 C45 171.8(10) . . . . ?
C37 C38 C41 C44 156.4(13) . . . . ?
C39 C38 C41 C44 -26.7(16) . . . . ?
C37 C38 C41 C42 -83.7(15) . . . . ?
C39 C38 C41 C42 93.3(14) . . . . ?
C37 C38 C41 C43 34.1(16) . . . . ?
C39 C38 C41 C43 -148.9(11) . . . . ?
C49 N4 C45 C46 5.6(17) . . . . ?
Pt2 N4 C45 C46 -174.4(10) . . . . ?
C49 N4 C45 C40 175.6(9) . . . . ?
Pt2 N4 C45 C40 -4.4(12) . . . . ?
N3 C40 C45 C46 171.0(11) . . . . ?
C39 C40 C45 C46 -4.3(17) . . . . ?
N3 C40 C45 N4 0.9(14) . . . . ?
C39 C40 C45 N4 -174.3(10) . . . . ?
N4 C45 C46 C47 -7.5(18) . . . . ?
C40 C45 C46 C47 -176.2(10) . . . . ?
C45 C46 C47 C48 6.5(17) . . . . ?
C45 C46 C47 C50 -179.5(11) . . . . ?
C46 C47 C48 C49 -4.1(16) . . . . ?
C50 C47 C48 C49 -177.7(10) . . . . ?
C47 C48 C49 N4 2.3(16) . . . . ?
C47 C48 C49 C54 179.1(11) . . . . ?
C45 N4 C49 C48 -2.7(15) . . . . ?
Pt2 N4 C49 C48 177.3(8) . . . . ?
C45 N4 C49 C54 180.0(9) . . . . ?
Pt2 N4 C49 C54 0.0(12) . . . . ?
C48 C47 C50 C53 2.9(16) . . . . ?
C46 C47 C50 C53 -170.7(11) . . . . ?
C48 C47 C50 C52 -117.9(12) . . . . ?
C46 C47 C50 C52 68.6(14) . . . . ?
C48 C47 C50 C51 122.0(12) . . . . ?
C46 C47 C50 C51 -51.6(13) . . . . ?
C48 C49 C54 C55 1.8(19) . . . . ?
N4 C49 C54 C55 178.9(11) . . . . ?
C48 C49 C54 C59 -177.4(11) . . . . ?
N4 C49 C54 C59 -0.3(14) . . . . ?
C59 C54 C55 C56 1.3(19) . . . . ?
C49 C54 C55 C56 -177.8(11) . . . . ?
C54 C55 C56 C57 0.2(19) . . . . ?
C55 C56 C57 C58 -2(2) . . . . ?
C56 C57 C58 C59 1.7(19) . . . . ?
C57 C58 C59 C54 -0.2(18) . . . . ?
C57 C58 C59 Pt2 176.8(10) . . . . ?
C55 C54 C59 C58 -1.3(18) . . . . ?
C49 C54 C59 C58 178.0(10) . . . . ?
C55 C54 C59 Pt2 -178.8(10) . . . . ?
C49 C54 C59 Pt2 0.4(13) . . . . ?
C61 O2 C60 C36 -163.4(12) . . . . ?
N3 C36 C60 O2 -158.1(11) . . . . ?
C37 C36 C60 O2 21.2(18) . . . . ?
C60 O2 C61 C66 -63.5(16) . . . . ?
C60 O2 C61 C62 174.6(12) . . . . ?
O2 C61 C62 C67 -54.8(18) . . . . ?
C66 C61 C62 C67 -178.0(14) . . . . ?
O2 C61 C62 C63 177.3(14) . . . . ?
C66 C61 C62 C63 54.1(19) . . . . ?
C61 C62 C63 C64 -54(2) . . . . ?
C67 C62 C63 C64 177.5(16) . . . . ?
C62 C63 C64 C65 56(2) . . . . ?
C63 C64 C65 C66 -55(2) . . . . ?
C63 C64 C65 C70 -178.2(17) . . . . ?
C70 C65 C66 C61 179.5(13) . . . . ?
C64 C65 C66 C61 55.8(18) . . . . ?
O2 C61 C66 C65 -175.2(12) . . . . ?
C62 C61 C66 C65 -57.3(18) . . . . ?
C61 C62 C67 C68 173.8(17) . . . . ?
C63 C62 C67 C68 -61(2) . . . . ?
C61 C62 C67 C69 -60(2) . . . . ?
C63 C62 C67 C69 66(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job_sq.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: job_sq.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR JFS396F1                                               #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_WH194
_database_code_depnum_ccdc_archive 'CCDC 1983618'
loop_
_audit_author_name
_audit_author_address
'Marie CORDIER'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 17 septembre 2019                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H37 Cl N2 Pt'
_chemical_formula_sum            'C30 H37 Cl N2 Pt'
_chemical_formula_weight         656.15
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


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


_diffrn_orient_matrix_UB_11      0.0021697
_diffrn_orient_matrix_UB_21      -0.0777168
_diffrn_orient_matrix_UB_31      0.0214036
_diffrn_orient_matrix_UB_12      -0.1220103
_diffrn_orient_matrix_UB_22      0.0162667
_diffrn_orient_matrix_UB_32      0.0714326
_diffrn_orient_matrix_UB_13      -0.0171388
_diffrn_orient_matrix_UB_23      -0.0101230
_diffrn_orient_matrix_UB_33      -0.0269686

_cell_length_a                   12.4262(12)
_cell_length_b                   7.0266(7)
_cell_length_c                   29.895(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.655(4)
_cell_angle_gamma                90
_cell_volume                     2604.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9285
_cell_measurement_theta_min      2.9783
_cell_measurement_theta_max      27.4994
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1304
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.718

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0533
_diffrn_reflns_av_uneti/neti     0.0493
_diffrn_reflns_number            21123
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             5946
_reflns_number_gt                5281
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+10.3883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5946
_refine_ls_number_parameters     335
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.031
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.159

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.45570(2) 0.22869(2) 0.04190(2) 0.01531(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29442(10) 0.20224(19) 0.07556(4) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.5843(3) 0.2133(6) 0.09619(13) 0.0176(8) Uani 1 1 d . . . . .
N2 N 0.5858(3) 0.2563(5) 0.00852(13) 0.0154(8) Uani 1 1 d . . . . .
C1 C 0.5830(4) 0.1860(7) 0.14117(16) 0.0195(10) Uani 1 1 d . . . . .
C2 C 0.6770(4) 0.1857(8) 0.16874(17) 0.0251(11) Uani 1 1 d . . . . .
H2 H 0.672705 0.165749 0.200001 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7773(4) 0.2139(7) 0.15188(17) 0.0219(10) Uani 1 1 d . . . . .
C4 C 0.7786(4) 0.2359(7) 0.10589(17) 0.0217(10) Uani 1 1 d . . . . .
H4 H 0.845319 0.251421 0.092490 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6825(4) 0.2353(6) 0.07916(16) 0.0162(9) Uani 1 1 d . . . . .
C6 C 0.8831(5) 0.2149(10) 0.18158(19) 0.0355(12) Uani 1 1 d D U . . .
C7A C 0.8646(7) 0.1774(16) 0.2308(3) 0.0398(18) Uani 0.738(8) 1 d . U P A 1
H7A H 0.853652 0.040758 0.235379 0.060 Uiso 0.738(8) 1 calc R U P A 1
H7B H 0.800559 0.247162 0.239170 0.060 Uiso 0.738(8) 1 calc R U P A 1
H7C H 0.927576 0.220079 0.249539 0.060 Uiso 0.738(8) 1 calc R U P A 1
C8A C 0.9269(7) 0.4284(14) 0.1799(3) 0.0443(19) Uani 0.738(8) 1 d . U P A 1
H8A H 1.000315 0.433942 0.193874 0.066 Uiso 0.738(8) 1 calc R U P A 1
H8B H 0.879844 0.512265 0.196105 0.066 Uiso 0.738(8) 1 calc R U P A 1
H8C H 0.927390 0.470040 0.148599 0.066 Uiso 0.738(8) 1 calc R U P A 1
C9A C 0.9619(7) 0.0848(16) 0.1643(3) 0.0476(19) Uani 0.738(8) 1 d . U P A 1
H9A H 0.932148 -0.044441 0.163114 0.071 Uiso 0.738(8) 1 calc R U P A 1
H9B H 1.027875 0.086562 0.184109 0.071 Uiso 0.738(8) 1 calc R U P A 1
H9C H 0.978676 0.124695 0.134135 0.071 Uiso 0.738(8) 1 calc R U P A 1
C7B C 0.874(2) 0.289(5) 0.2268(8) 0.042(3) Uani 0.262(8) 1 d D U P A 2
H7D H 0.935548 0.246422 0.246208 0.064 Uiso 0.262(8) 1 calc R U P A 2
H7E H 0.806921 0.241063 0.238661 0.064 Uiso 0.262(8) 1 calc R U P A 2
H7F H 0.871855 0.428066 0.225952 0.064 Uiso 0.262(8) 1 calc R U P A 2
C8B C 0.9868(18) 0.252(4) 0.1583(8) 0.044(3) Uani 0.262(8) 1 d D U P A 2
H8D H 0.980839 0.372697 0.142047 0.066 Uiso 0.262(8) 1 calc R U P A 2
H8E H 0.998601 0.148262 0.137167 0.066 Uiso 0.262(8) 1 calc R U P A 2
H8F H 1.047754 0.257691 0.180759 0.066 Uiso 0.262(8) 1 calc R U P A 2
C9B C 0.902(2) -0.020(3) 0.1927(8) 0.043(3) Uani 0.262(8) 1 d D U P A 2
H9D H 0.963656 -0.035691 0.214331 0.064 Uiso 0.262(8) 1 calc R U P A 2
H9E H 0.915443 -0.087034 0.164886 0.064 Uiso 0.262(8) 1 calc R U P A 2
H9F H 0.837018 -0.071895 0.205172 0.064 Uiso 0.262(8) 1 calc R U P A 2
C10 C 0.4750(4) 0.1561(7) 0.16050(17) 0.0213(10) Uani 1 1 d . . . . .
H10 H 0.425841 0.100597 0.136122 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4255(5) 0.3462(8) 0.1738(2) 0.0307(12) Uani 1 1 d . . . . .
H11A H 0.475056 0.409420 0.196428 0.037 Uiso 1 1 calc R U . . .
H11B H 0.418142 0.429790 0.147138 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3164(5) 0.3234(10) 0.1928(2) 0.0394(15) Uani 1 1 d . . . . .
H12A H 0.263071 0.285393 0.168363 0.047 Uiso 1 1 calc R U . . .
H12B H 0.293373 0.447486 0.204594 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3169(5) 0.1752(11) 0.2302(2) 0.0456(17) Uani 1 1 d . . . . .
H13A H 0.358899 0.224568 0.256914 0.055 Uiso 1 1 calc R U . . .
H13B H 0.242005 0.153184 0.238451 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3652(5) -0.0116(10) 0.2161(2) 0.0409(16) Uani 1 1 d . . . . .
H14A H 0.318170 -0.069112 0.191726 0.049 Uiso 1 1 calc R U . . .
H14B H 0.368929 -0.100698 0.241777 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4773(5) 0.0166(9) 0.19994(18) 0.0298(12) Uani 1 1 d . . . . .
H15A H 0.506294 -0.107383 0.190522 0.036 Uiso 1 1 calc R U . . .
H15B H 0.525715 0.066275 0.224833 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6827(4) 0.2558(7) 0.03035(17) 0.0193(10) Uani 1 1 d . . . . .
C17 C 0.7746(4) 0.2712(7) 0.00579(17) 0.0202(10) Uani 1 1 d . . . . .
H17 H 0.843941 0.274228 0.021159 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7660(4) 0.2822(7) -0.04076(17) 0.0191(10) Uani 1 1 d . . . . .
C19 C 0.6619(4) 0.2859(7) -0.06145(16) 0.0186(9) Uani 1 1 d . . . . .
H19 H 0.652471 0.297914 -0.093109 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5727(4) 0.2724(6) -0.03640(17) 0.0184(10) Uani 1 1 d . . . . .
C21 C 0.8675(4) 0.2871(7) -0.06704(17) 0.0215(10) Uani 1 1 d . . . . .
C22 C 0.9426(4) 0.1252(8) -0.05019(18) 0.0269(12) Uani 1 1 d . . . . .
H22A H 0.967412 0.149105 -0.018918 0.040 Uiso 1 1 calc R U . . .
H22B H 1.004888 0.118952 -0.068657 0.040 Uiso 1 1 calc R U . . .
H22C H 0.903421 0.004107 -0.052229 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9254(5) 0.4782(8) -0.0589(2) 0.0319(13) Uani 1 1 d . . . . .
H23A H 0.882431 0.580307 -0.073511 0.048 Uiso 1 1 calc R U . . .
H23B H 0.996353 0.473382 -0.071422 0.048 Uiso 1 1 calc R U . . .
H23C H 0.934358 0.502904 -0.026630 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8409(4) 0.2628(9) -0.11749(18) 0.0321(13) Uani 1 1 d . . . . .
H24A H 0.804852 0.140318 -0.123093 0.048 Uiso 1 1 calc R U . . .
H24B H 0.907689 0.266577 -0.133222 0.048 Uiso 1 1 calc R U . . .
H24C H 0.793176 0.366137 -0.128406 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4578(4) 0.2689(6) -0.05291(16) 0.0160(9) Uani 1 1 d . . . . .
C26 C 0.3839(4) 0.2495(6) -0.01917(16) 0.0178(9) Uani 1 1 d . . . . .
C27 C 0.2740(4) 0.2447(7) -0.03337(18) 0.0233(11) Uani 1 1 d . . . . .
H27 H 0.221354 0.230317 -0.011912 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2413(4) 0.2611(7) -0.07884(19) 0.0263(11) Uani 1 1 d . . . . .
H28 H 0.166662 0.258828 -0.087876 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3162(4) 0.2805(8) -0.11090(18) 0.0251(11) Uani 1 1 d . . . . .
H29 H 0.292738 0.290772 -0.141676 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4250(4) 0.2848(7) -0.09813(18) 0.0228(10) Uani 1 1 d . . . . .
H30 H 0.476790 0.298531 -0.119953 0.027 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.963(4) . ?
Pt1 C26 1.986(5) . ?
Pt1 N1 2.206(4) . ?
Pt1 Cl1 2.3065(12) . ?
N1 C1 1.359(6) . ?
N1 C5 1.361(6) . ?
N2 C16 1.333(6) . ?
N2 C20 1.347(6) . ?
C1 C2 1.386(7) . ?
C1 C10 1.509(7) . ?
C2 C3 1.387(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(7) . ?
C3 C6 1.539(7) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9500 . ?
C5 C16 1.466(7) . ?
C6 C9A 1.458(11) . ?
C6 C7B 1.46(2) . ?
C6 C8B 1.53(2) . ?
C6 C7A 1.528(10) . ?
C6 C8A 1.598(11) . ?
C6 C9B 1.69(2) . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10 C15 1.532(7) . ?
C10 C11 1.534(8) . ?
C10 H10 1.0000 . ?
C11 C12 1.511(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.515(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.401(7) . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(7) . ?
C18 C21 1.528(7) . ?
C19 C20 1.380(7) . ?
C19 H19 0.9500 . ?
C20 C25 1.481(7) . ?
C21 C24 1.533(7) . ?
C21 C23 1.536(7) . ?
C21 C22 1.536(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.391(7) . ?
C25 C26 1.413(7) . ?
C26 C27 1.405(7) . ?
C27 C28 1.398(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 C26 82.04(18) . . ?
N2 Pt1 N1 78.31(16) . . ?
C26 Pt1 N1 160.34(18) . . ?
N2 Pt1 Cl1 175.14(12) . . ?
C26 Pt1 Cl1 93.16(14) . . ?
N1 Pt1 Cl1 106.49(11) . . ?
C1 N1 C5 117.0(4) . . ?
C1 N1 Pt1 132.9(3) . . ?
C5 N1 Pt1 110.1(3) . . ?
C16 N2 C20 122.5(4) . . ?
C16 N2 Pt1 119.9(3) . . ?
C20 N2 Pt1 117.6(3) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 C10 117.7(4) . . ?
C2 C1 C10 120.5(4) . . ?
C1 C2 C3 121.7(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 116.4(5) . . ?
C4 C3 C6 120.6(5) . . ?
C2 C3 C6 123.0(5) . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C16 116.2(4) . . ?
C4 C5 C16 120.9(4) . . ?
C7B C6 C8B 118.9(15) . . ?
C9A C6 C7A 112.3(7) . . ?
C9A C6 C3 111.2(6) . . ?
C7B C6 C3 114.8(11) . . ?
C8B C6 C3 117.0(10) . . ?
C7A C6 C3 112.3(5) . . ?
C9A C6 C8A 109.8(7) . . ?
C7A C6 C8A 105.4(6) . . ?
C3 C6 C8A 105.4(5) . . ?
C7B C6 C9B 100.5(16) . . ?
C8B C6 C9B 98.3(15) . . ?
C3 C6 C9B 102.1(9) . . ?
C6 C7A H7A 109.5 . . ?
C6 C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C6 C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
C6 C8A H8A 109.5 . . ?
C6 C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C6 C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C6 C9A H9A 109.5 . . ?
C6 C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C6 C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C6 C7B H7D 109.5 . . ?
C6 C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C6 C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C6 C8B H8D 109.5 . . ?
C6 C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C6 C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C6 C9B H9D 109.5 . . ?
C6 C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C6 C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C1 C10 C15 114.2(4) . . ?
C1 C10 C11 111.1(4) . . ?
C15 C10 C11 110.2(4) . . ?
C1 C10 H10 107.0 . . ?
C15 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C12 C11 C10 112.9(5) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 112.6(5) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 111.7(5) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 111.3(5) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C10 110.8(5) . . ?
C14 C15 H15A 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N2 C16 C17 119.0(5) . . ?
N2 C16 C5 115.4(4) . . ?
C17 C16 C5 125.6(5) . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 117.0(4) . . ?
C17 C18 C21 120.1(4) . . ?
C19 C18 C21 122.9(4) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N2 C20 C19 119.7(5) . . ?
N2 C20 C25 112.6(4) . . ?
C19 C20 C25 127.7(5) . . ?
C18 C21 C24 111.7(4) . . ?
C18 C21 C23 109.4(4) . . ?
C24 C21 C23 108.8(4) . . ?
C18 C21 C22 108.6(4) . . ?
C24 C21 C22 109.2(4) . . ?
C23 C21 C22 109.1(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 122.6(4) . . ?
C30 C25 C20 122.6(4) . . ?
C26 C25 C20 114.8(4) . . ?
C27 C26 C25 116.7(5) . . ?
C27 C26 Pt1 130.3(4) . . ?
C25 C26 Pt1 112.9(3) . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 119.1(5) . . ?
C29 C30 H30 120.4 . . ?
C25 C30 H30 120.4 . . ?

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
C5 N1 C1 C2 1.8(7) . . . . ?
Pt1 N1 C1 C2 -178.8(4) . . . . ?
C5 N1 C1 C10 -178.4(4) . . . . ?
Pt1 N1 C1 C10 1.1(7) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
C10 C1 C2 C3 -179.7(5) . . . . ?
C1 C2 C3 C4 -2.1(8) . . . . ?
C1 C2 C3 C6 179.9(5) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C6 C3 C4 C5 -179.9(5) . . . . ?
C1 N1 C5 C4 -1.8(7) . . . . ?
Pt1 N1 C5 C4 178.6(4) . . . . ?
C1 N1 C5 C16 177.3(4) . . . . ?
Pt1 N1 C5 C16 -2.3(5) . . . . ?
C3 C4 C5 N1 -0.1(7) . . . . ?
C3 C4 C5 C16 -179.1(5) . . . . ?
C4 C3 C6 C9A -50.0(9) . . . . ?
C2 C3 C6 C9A 128.0(7) . . . . ?
C4 C3 C6 C7B 149.5(15) . . . . ?
C2 C3 C6 C7B -32.5(17) . . . . ?
C4 C3 C6 C8B 3.2(15) . . . . ?
C2 C3 C6 C8B -178.8(13) . . . . ?
C4 C3 C6 C7A -176.7(6) . . . . ?
C2 C3 C6 C7A 1.2(9) . . . . ?
C4 C3 C6 C8A 69.0(7) . . . . ?
C2 C3 C6 C8A -113.0(6) . . . . ?
C4 C3 C6 C9B -102.8(10) . . . . ?
C2 C3 C6 C9B 75.2(10) . . . . ?
N1 C1 C10 C15 144.8(5) . . . . ?
C2 C1 C10 C15 -35.3(7) . . . . ?
N1 C1 C10 C11 -89.8(6) . . . . ?
C2 C1 C10 C11 90.1(6) . . . . ?
C1 C10 C11 C12 179.2(5) . . . . ?
C15 C10 C11 C12 -53.2(6) . . . . ?
C10 C11 C12 C13 50.9(7) . . . . ?
C11 C12 C13 C14 -51.3(8) . . . . ?
C12 C13 C14 C15 55.0(7) . . . . ?
C13 C14 C15 C10 -58.2(7) . . . . ?
C1 C10 C15 C14 -177.6(5) . . . . ?
C11 C10 C15 C14 56.5(6) . . . . ?
C20 N2 C16 C17 -0.5(7) . . . . ?
Pt1 N2 C16 C17 178.5(3) . . . . ?
C20 N2 C16 C5 -179.4(4) . . . . ?
Pt1 N2 C16 C5 -0.5(5) . . . . ?
N1 C5 C16 N2 2.0(6) . . . . ?
C4 C5 C16 N2 -178.9(4) . . . . ?
N1 C5 C16 C17 -176.9(4) . . . . ?
C4 C5 C16 C17 2.2(7) . . . . ?
N2 C16 C17 C18 -1.6(7) . . . . ?
C5 C16 C17 C18 177.3(4) . . . . ?
C16 C17 C18 C19 2.9(7) . . . . ?
C16 C17 C18 C21 -176.4(4) . . . . ?
C17 C18 C19 C20 -2.2(7) . . . . ?
C21 C18 C19 C20 177.0(4) . . . . ?
C16 N2 C20 C19 1.1(7) . . . . ?
Pt1 N2 C20 C19 -177.9(3) . . . . ?
C16 N2 C20 C25 179.8(4) . . . . ?
Pt1 N2 C20 C25 0.8(5) . . . . ?
C18 C19 C20 N2 0.3(7) . . . . ?
C18 C19 C20 C25 -178.2(4) . . . . ?
C17 C18 C21 C24 169.7(5) . . . . ?
C19 C18 C21 C24 -9.5(7) . . . . ?
C17 C18 C21 C23 -69.8(6) . . . . ?
C19 C18 C21 C23 111.0(5) . . . . ?
C17 C18 C21 C22 49.2(6) . . . . ?
C19 C18 C21 C22 -130.0(5) . . . . ?
N2 C20 C25 C30 179.5(4) . . . . ?
C19 C20 C25 C30 -1.9(7) . . . . ?
N2 C20 C25 C26 0.0(6) . . . . ?
C19 C20 C25 C26 178.6(5) . . . . ?
C30 C25 C26 C27 0.7(7) . . . . ?
C20 C25 C26 C27 -179.8(4) . . . . ?
C30 C25 C26 Pt1 179.7(4) . . . . ?
C20 C25 C26 Pt1 -0.7(5) . . . . ?
C25 C26 C27 C28 -0.8(7) . . . . ?
Pt1 C26 C27 C28 -179.6(4) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 C25 0.2(8) . . . . ?
C26 C25 C30 C29 -0.4(7) . . . . ?
C20 C25 C30 C29 -179.9(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR WH194                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_WH198F1
_database_code_depnum_ccdc_archive 'CCDC 1983620'
loop_
_audit_author_name
_audit_author_address
'Marie CORDIER '
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 02 octobre 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H45 Cl N2 Pt'
_chemical_formula_sum            'C34 H45 Cl N2 Pt'
_chemical_formula_weight         712.26
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_diffrn_orient_matrix_UB_11      0.0146591
_diffrn_orient_matrix_UB_21      -0.1073113
_diffrn_orient_matrix_UB_31      -0.0136751
_diffrn_orient_matrix_UB_12      0.0408652
_diffrn_orient_matrix_UB_22      0.0082788
_diffrn_orient_matrix_UB_32      0.0666126
_diffrn_orient_matrix_UB_13      -0.0640363
_diffrn_orient_matrix_UB_23      -0.0095145
_diffrn_orient_matrix_UB_33      0.0410899

_cell_length_a                   9.2662(13)
_cell_length_b                   12.8513(16)
_cell_length_c                   13.0630(17)
_cell_angle_alpha                89.934(5)
_cell_angle_beta                 86.739(5)
_cell_angle_gamma                81.967(5)
_cell_volume                     1537.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.5515
_cell_measurement_theta_max      27.4993
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             716
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  0.688

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0452
_diffrn_reflns_av_uneti/neti     0.0399
_diffrn_reflns_number            27618
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             7020
_reflns_number_gt                6228
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+5.0501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7020
_refine_ls_number_parameters     389
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.134

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.23427(2) 0.58945(2) 0.51125(2) 0.02406(6) Uani 1 1 d . . . . .
Cl1 Cl 0.23569(15) 0.76929(9) 0.50753(10) 0.0393(3) Uani 1 1 d . . . . .
N1 N 0.3964(4) 0.5224(3) 0.3905(3) 0.0244(7) Uani 1 1 d . . . . .
N2 N 0.2275(4) 0.4379(3) 0.5275(3) 0.0220(7) Uani 1 1 d . . . . .
C1 C 0.4729(5) 0.5661(4) 0.3153(3) 0.0290(9) Uani 1 1 d . . . . .
C2 C 0.5565(5) 0.5051(4) 0.2391(4) 0.0341(10) Uani 1 1 d . . . . .
H2 H 0.608575 0.539094 0.187284 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5658(5) 0.3969(4) 0.2367(4) 0.0330(10) Uani 1 1 d . . . . .
C4 C 0.4904(5) 0.3521(4) 0.3164(4) 0.0319(10) Uani 1 1 d . . . . .
H4 H 0.496125 0.277853 0.320333 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4071(5) 0.4146(3) 0.3901(3) 0.0265(9) Uani 1 1 d . . . . .
C6 C 0.6452(6) 0.3290(5) 0.1484(4) 0.0430(13) Uani 1 1 d . . . . .
C7 C 0.7081(7) 0.2200(5) 0.1859(5) 0.0561(16) Uani 1 1 d . . . . .
H7A H 0.628612 0.178202 0.200215 0.084 Uiso 1 1 calc R U . . .
H7B H 0.759197 0.227204 0.248597 0.084 Uiso 1 1 calc R U . . .
H7C H 0.776770 0.184698 0.132825 0.084 Uiso 1 1 calc R U . . .
C8 C 0.5297(7) 0.3190(7) 0.0696(5) 0.0630(19) Uani 1 1 d . . . . .
H8A H 0.573594 0.273046 0.013065 0.095 Uiso 1 1 calc R U . . .
H8B H 0.494573 0.388683 0.042881 0.095 Uiso 1 1 calc R U . . .
H8C H 0.447719 0.289000 0.103019 0.095 Uiso 1 1 calc R U . . .
C9 C 0.7686(7) 0.3817(6) 0.0967(5) 0.0604(17) Uani 1 1 d . . . . .
H9A H 0.833212 0.399992 0.148656 0.091 Uiso 1 1 calc R U . . .
H9B H 0.726921 0.445670 0.061958 0.091 Uiso 1 1 calc R U . . .
H9C H 0.824491 0.333239 0.046399 0.091 Uiso 1 1 calc R U . . .
C10 C 0.3182(5) 0.3677(3) 0.4700(3) 0.0225(8) Uani 1 1 d . . . . .
C11 C 0.3157(5) 0.2607(3) 0.4854(3) 0.0281(10) Uani 1 1 d . . . . .
H11 H 0.379827 0.210821 0.444957 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2201(5) 0.2265(3) 0.5595(4) 0.0271(9) Uani 1 1 d . . . . .
C13 C 0.1264(5) 0.3016(3) 0.6165(4) 0.0278(9) Uani 1 1 d . . . . .
H13 H 0.057741 0.280016 0.666060 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1325(5) 0.4085(3) 0.6016(3) 0.0246(9) Uani 1 1 d . . . . .
C15 C 0.2185(5) 0.1085(3) 0.5739(4) 0.0323(10) Uani 1 1 d . . . . .
C16 C 0.1961(7) 0.0589(4) 0.4697(4) 0.0451(13) Uani 1 1 d . . . . .
H16A H 0.197728 -0.017034 0.477609 0.068 Uiso 1 1 calc R U . . .
H16B H 0.274606 0.072427 0.420024 0.068 Uiso 1 1 calc R U . . .
H16C H 0.101805 0.089927 0.445015 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3675(6) 0.0588(4) 0.6121(5) 0.0434(13) Uani 1 1 d . . . . .
H17A H 0.377777 0.084027 0.681680 0.065 Uiso 1 1 calc R U . . .
H17B H 0.446336 0.078721 0.566249 0.065 Uiso 1 1 calc R U . . .
H17C H 0.372610 -0.017896 0.612448 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0987(6) 0.0838(4) 0.6500(5) 0.0433(13) Uani 1 1 d . . . . .
H18A H 0.116420 0.109071 0.718274 0.065 Uiso 1 1 calc R U . . .
H18B H 0.097843 0.007614 0.652017 0.065 Uiso 1 1 calc R U . . .
H18C H 0.004147 0.118583 0.628948 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0458(5) 0.4979(3) 0.6554(3) 0.0259(9) Uani 1 1 d . . . . .
C20 C -0.0621(5) 0.4881(4) 0.7328(4) 0.0339(10) Uani 1 1 d . . . . .
H20 H -0.081331 0.420219 0.753608 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1406(5) 0.5760(4) 0.7791(4) 0.0399(12) Uani 1 1 d . . . . .
H21 H -0.212521 0.569114 0.832512 0.048 Uiso 1 1 calc R U . . .
C22 C -0.1133(5) 0.6757(4) 0.7466(4) 0.0419(12) Uani 1 1 d . . . . .
H22 H -0.168533 0.736503 0.777698 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0072(5) 0.6870(4) 0.6699(4) 0.0340(10) Uani 1 1 d . . . . .
H23 H 0.009116 0.755467 0.649181 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0771(5) 0.5986(3) 0.6222(4) 0.0272(9) Uani 1 1 d . . . . .
C25 C 0.4621(5) 0.6835(4) 0.3096(4) 0.0346(11) Uani 1 1 d . . . . .
H25A H 0.555805 0.702680 0.280548 0.042 Uiso 1 1 calc R U . . .
H25B H 0.444578 0.713747 0.379602 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3392(6) 0.7301(4) 0.2435(4) 0.0344(10) Uani 1 1 d . . . . .
H26A H 0.244835 0.715710 0.275721 0.041 Uiso 1 1 calc R U . . .
H26B H 0.352457 0.695302 0.175363 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3342(6) 0.8487(4) 0.2294(4) 0.0429(12) Uani 1 1 d . . . . .
H27A H 0.314419 0.883543 0.297288 0.051 Uiso 1 1 calc R U . . .
H27B H 0.431322 0.863093 0.202161 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2209(7) 0.8962(5) 0.1585(4) 0.0470(13) Uani 1 1 d . . . . .
H28A H 0.126201 0.873160 0.179842 0.056 Uiso 1 1 calc R U . A 2
H28B H 0.248802 0.869233 0.088182 0.056 Uiso 1 1 calc R U . A 2
C29A C 0.2014(11) 1.0164(7) 0.1568(7) 0.0884(14) Uani 0.463(7) 1 d D U P B -1
H29A H 0.293609 1.040726 0.131311 0.106 Uiso 0.463(7) 1 calc R U P B -1
H29B H 0.176256 1.044651 0.226942 0.106 Uiso 0.463(7) 1 calc R U P B -1
C30A C 0.0783(11) 1.0561(12) 0.0858(9) 0.0935(19) Uani 0.463(7) 1 d D U P B -1
H30A H 0.003004 1.008429 0.090623 0.112 Uiso 0.463(7) 1 calc R U P B -1
H30B H 0.031710 1.126893 0.108722 0.112 Uiso 0.463(7) 1 calc R U P B -1
C31A C 0.137(2) 1.0612(6) -0.0266(7) 0.101(2) Uani 0.463(7) 1 d D U P B -1
H31A H 0.057125 1.056534 -0.072716 0.121 Uiso 0.463(7) 1 calc R U P B -1
H31B H 0.213936 1.000672 -0.041615 0.121 Uiso 0.463(7) 1 calc R U P B -1
C32A C 0.2011(14) 1.1645(6) -0.0474(12) 0.105(2) Uani 0.463(7) 1 d D U P B -1
H32A H 0.303221 1.166492 -0.047896 0.126 Uiso 0.463(7) 1 calc R U P B -1
C33A C 0.1074(16) 1.2511(6) -0.0647(13) 0.107(2) Uani 0.463(7) 1 d D U P B -1
H33A H 0.005733 1.246948 -0.063852 0.128 Uiso 0.463(7) 1 calc R U P B -1
C34A C 0.162(2) 1.3566(6) -0.0859(13) 0.110(3) Uani 0.463(7) 1 d D U P B -1
H34A H 0.267745 1.348588 -0.080152 0.164 Uiso 0.463(7) 1 calc R U P B -1
H34B H 0.114166 1.409009 -0.035887 0.164 Uiso 0.463(7) 1 calc R U P B -1
H34C H 0.138281 1.379772 -0.155262 0.164 Uiso 0.463(7) 1 calc R U P B -1
C29B C 0.2014(11) 1.0164(7) 0.1568(7) 0.0884(14) Uani 0.537(7) 1 d . U P B 2
H29C H 0.171623 1.043596 0.226756 0.106 Uiso 0.537(7) 1 calc R U P B 2
H29D H 0.122053 1.041967 0.111511 0.106 Uiso 0.537(7) 1 calc R U P B 2
C30B C 0.344(2) 1.0610(13) 0.1181(14) 0.0923(19) Uani 0.537(7) 1 d . U P B 2
H30C H 0.427713 1.020815 0.151082 0.111 Uiso 0.537(7) 1 calc R U P B 2
H30D H 0.336213 1.134870 0.141741 0.111 Uiso 0.537(7) 1 calc R U P B 2
C31B C 0.3792(18) 1.0580(9) -0.0022(12) 0.101(2) Uani 0.537(7) 1 d D U P B 2
H31C H 0.472417 1.085562 -0.017921 0.121 Uiso 0.537(7) 1 calc R U P B 2
H31D H 0.390902 0.984239 -0.026779 0.121 Uiso 0.537(7) 1 calc R U P B 2
C32B C 0.271(2) 1.1160(8) -0.0526(15) 0.104(2) Uani 0.537(7) 1 d D U P B 2
H32B H 0.205613 1.076644 -0.083558 0.125 Uiso 0.537(7) 1 calc R U P B 2
C33B C 0.2432(16) 1.2224(9) -0.0653(11) 0.106(2) Uani 0.537(7) 1 d D U P B 2
H33B H 0.315878 1.252063 -0.031361 0.127 Uiso 0.537(7) 1 calc R U P B 2
C34B C 0.1625(19) 1.2967(8) -0.1025(13) 0.106(3) Uani 0.537(7) 1 d D U P B 2
H34D H 0.215406 1.326241 -0.160170 0.158 Uiso 0.537(7) 1 calc R U P B 2
H34E H 0.133195 1.351075 -0.050018 0.158 Uiso 0.537(7) 1 calc R U P B 2
H34F H 0.075528 1.271225 -0.126795 0.158 Uiso 0.537(7) 1 calc R U P B 2



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.968(3) . ?
Pt1 C24 1.987(5) . ?
Pt1 N1 2.204(4) . ?
Pt1 Cl1 2.3136(11) . ?
N1 C1 1.346(6) . ?
N1 C5 1.375(5) . ?
N2 C10 1.343(6) . ?
N2 C14 1.360(5) . ?
C1 C2 1.397(7) . ?
C1 C25 1.500(7) . ?
C2 C3 1.381(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(7) . ?
C3 C6 1.536(7) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C10 1.473(6) . ?
C6 C7 1.532(9) . ?
C6 C9 1.532(8) . ?
C6 C8 1.544(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.393(6) . ?
C11 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(7) . ?
C12 C15 1.529(6) . ?
C13 C14 1.395(6) . ?
C13 H13 0.9500 . ?
C14 C19 1.462(6) . ?
C15 C18 1.515(7) . ?
C15 C16 1.542(7) . ?
C15 C17 1.547(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.400(7) . ?
C19 C24 1.427(6) . ?
C20 C21 1.375(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(6) . ?
C23 H23 0.9500 . ?
C25 C26 1.524(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.505(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29B 1.529(10) . ?
C28 C29A 1.529(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29A C30A 1.542(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.542(4) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.544(4) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.340(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.531(4) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C29B C30B 1.57(2) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.59(2) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.362(18) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.367(14) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.244(15) . ?
C33B H33B 0.9500 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 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
N2 Pt1 C24 82.07(17) . . ?
N2 Pt1 N1 78.37(14) . . ?
C24 Pt1 N1 160.27(16) . . ?
N2 Pt1 Cl1 174.87(11) . . ?
C24 Pt1 Cl1 93.47(13) . . ?
N1 Pt1 Cl1 106.18(10) . . ?
C1 N1 C5 116.9(4) . . ?
C1 N1 Pt1 132.7(3) . . ?
C5 N1 Pt1 110.1(3) . . ?
C10 N2 C14 122.3(4) . . ?
C10 N2 Pt1 120.4(3) . . ?
C14 N2 Pt1 117.2(3) . . ?
N1 C1 C2 121.6(4) . . ?
N1 C1 C25 119.5(4) . . ?
C2 C1 C25 118.8(4) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 116.0(5) . . ?
C2 C3 C6 122.9(5) . . ?
C4 C3 C6 121.0(5) . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C10 116.5(4) . . ?
C4 C5 C10 120.6(4) . . ?
C7 C6 C9 109.2(5) . . ?
C7 C6 C3 111.3(4) . . ?
C9 C6 C3 111.3(5) . . ?
C7 C6 C8 110.0(6) . . ?
C9 C6 C8 108.8(5) . . ?
C3 C6 C8 106.1(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 119.5(4) . . ?
N2 C10 C5 114.3(4) . . ?
C11 C10 C5 126.0(4) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 118.3(4) . . ?
C11 C12 C15 119.3(4) . . ?
C13 C12 C15 122.4(4) . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
N2 C14 C13 118.8(4) . . ?
N2 C14 C19 112.9(4) . . ?
C13 C14 C19 128.2(4) . . ?
C18 C15 C12 113.0(4) . . ?
C18 C15 C16 108.4(4) . . ?
C12 C15 C16 108.8(4) . . ?
C18 C15 C17 108.7(4) . . ?
C12 C15 C17 108.9(4) . . ?
C16 C15 C17 109.0(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.2(4) . . ?
C20 C19 C14 123.8(4) . . ?
C24 C19 C14 115.0(4) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 116.8(4) . . ?
C23 C24 Pt1 130.5(4) . . ?
C19 C24 Pt1 112.7(3) . . ?
C1 C25 C26 111.6(4) . . ?
C1 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C1 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 112.5(4) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 113.9(5) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29B 113.6(5) . . ?
C27 C28 C29A 113.6(5) . . ?
C27 C28 H28A 108.8 . . ?
C29B C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29B C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29A C30A 108.9(8) . . ?
C28 C29A H29A 109.9 . . ?
C30A C29A H29A 109.9 . . ?
C28 C29A H29B 109.9 . . ?
C30A C29A H29B 109.9 . . ?
H29A C29A H29B 108.3 . . ?
C31A C30A C29A 111.4(4) . . ?
C31A C30A H30A 109.4 . . ?
C29A C30A H30A 109.4 . . ?
C31A C30A H30B 109.4 . . ?
C29A C30A H30B 109.4 . . ?
H30A C30A H30B 108.0 . . ?
C30A C31A C32A 111.1(4) . . ?
C30A C31A H31A 109.4 . . ?
C32A C31A H31A 109.4 . . ?
C30A C31A H31B 109.4 . . ?
C32A C31A H31B 109.4 . . ?
H31A C31A H31B 108.0 . . ?
C33A C32A C31A 117.6(4) . . ?
C33A C32A H32A 121.2 . . ?
C31A C32A H32A 121.2 . . ?
C32A C33A C34A 120.9(4) . . ?
C32A C33A H33A 119.5 . . ?
C34A C33A H33A 119.5 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C28 C29B C30B 112.9(9) . . ?
C28 C29B H29C 109.0 . . ?
C30B C29B H29C 109.0 . . ?
C28 C29B H29D 109.0 . . ?
C30B C29B H29D 109.0 . . ?
H29C C29B H29D 107.8 . . ?
C29B C30B C31B 116.0(13) . . ?
C29B C30B H30C 108.3 . . ?
C31B C30B H30C 108.3 . . ?
C29B C30B H30D 108.3 . . ?
C31B C30B H30D 108.3 . . ?
H30C C30B H30D 107.4 . . ?
C32B C31B C30B 111.6(15) . . ?
C32B C31B H31C 109.3 . . ?
C30B C31B H31C 109.3 . . ?
C32B C31B H31D 109.3 . . ?
C30B C31B H31D 109.3 . . ?
H31C C31B H31D 108.0 . . ?
C31B C32B C33B 129.6(16) . . ?
C31B C32B H32B 115.2 . . ?
C33B C32B H32B 115.2 . . ?
C34B C33B C32B 146.4(18) . . ?
C34B C33B H33B 106.8 . . ?
C32B C33B H33B 106.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 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
C5 N1 C1 C2 1.4(6) . . . . ?
Pt1 N1 C1 C2 -171.5(3) . . . . ?
C5 N1 C1 C25 178.1(4) . . . . ?
Pt1 N1 C1 C25 5.2(6) . . . . ?
N1 C1 C2 C3 -0.2(7) . . . . ?
C25 C1 C2 C3 -176.9(4) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C1 C2 C3 C6 174.2(4) . . . . ?
C2 C3 C4 C5 2.6(7) . . . . ?
C6 C3 C4 C5 -173.5(4) . . . . ?
C1 N1 C5 C4 -0.7(6) . . . . ?
Pt1 N1 C5 C4 173.8(4) . . . . ?
C1 N1 C5 C10 -177.4(4) . . . . ?
Pt1 N1 C5 C10 -3.0(4) . . . . ?
C3 C4 C5 N1 -1.4(7) . . . . ?
C3 C4 C5 C10 175.2(4) . . . . ?
C2 C3 C6 C7 150.2(5) . . . . ?
C4 C3 C6 C7 -33.9(7) . . . . ?
C2 C3 C6 C9 28.1(7) . . . . ?
C4 C3 C6 C9 -156.0(5) . . . . ?
C2 C3 C6 C8 -90.1(6) . . . . ?
C4 C3 C6 C8 85.7(6) . . . . ?
C14 N2 C10 C11 0.4(6) . . . . ?
Pt1 N2 C10 C11 177.5(3) . . . . ?
C14 N2 C10 C5 176.9(3) . . . . ?
Pt1 N2 C10 C5 -6.0(5) . . . . ?
N1 C5 C10 N2 5.8(5) . . . . ?
C4 C5 C10 N2 -171.1(4) . . . . ?
N1 C5 C10 C11 -178.0(4) . . . . ?
C4 C5 C10 C11 5.1(7) . . . . ?
N2 C10 C11 C12 0.1(6) . . . . ?
C5 C10 C11 C12 -175.9(4) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C10 C11 C12 C15 179.3(4) . . . . ?
C11 C12 C13 C14 -2.1(6) . . . . ?
C15 C12 C13 C14 179.3(4) . . . . ?
C10 N2 C14 C13 -1.8(6) . . . . ?
Pt1 N2 C14 C13 -178.9(3) . . . . ?
C10 N2 C14 C19 179.3(4) . . . . ?
Pt1 N2 C14 C19 2.1(4) . . . . ?
C12 C13 C14 N2 2.6(6) . . . . ?
C12 C13 C14 C19 -178.6(4) . . . . ?
C11 C12 C15 C18 -174.3(4) . . . . ?
C13 C12 C15 C18 4.2(6) . . . . ?
C11 C12 C15 C16 -53.8(6) . . . . ?
C13 C12 C15 C16 124.7(5) . . . . ?
C11 C12 C15 C17 64.8(6) . . . . ?
C13 C12 C15 C17 -116.7(5) . . . . ?
N2 C14 C19 C20 178.2(4) . . . . ?
C13 C14 C19 C20 -0.6(7) . . . . ?
N2 C14 C19 C24 -0.9(5) . . . . ?
C13 C14 C19 C24 -179.7(4) . . . . ?
C24 C19 C20 C21 -0.2(7) . . . . ?
C14 C19 C20 C21 -179.2(4) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C20 C21 C22 C23 -1.0(8) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C22 C23 C24 C19 1.1(7) . . . . ?
C22 C23 C24 Pt1 179.7(4) . . . . ?
C20 C19 C24 C23 -0.9(6) . . . . ?
C14 C19 C24 C23 178.2(4) . . . . ?
C20 C19 C24 Pt1 -179.8(3) . . . . ?
C14 C19 C24 Pt1 -0.7(5) . . . . ?
N1 C1 C25 C26 -90.1(5) . . . . ?
C2 C1 C25 C26 86.6(5) . . . . ?
C1 C25 C26 C27 -175.3(4) . . . . ?
C25 C26 C27 C28 176.0(5) . . . . ?
C26 C27 C28 C29B 171.7(6) . . . . ?
C26 C27 C28 C29A 171.7(6) . . . . ?
C27 C28 C29A C30A -177.4(6) . . . . ?
C28 C29A C30A C31A -86.9(10) . . . . ?
C29A C30A C31A C32A -83.2(11) . . . . ?
C30A C31A C32A C33A -80.8(17) . . . . ?
C31A C32A C33A C34A 179.96(10) . . . . ?
C27 C28 C29B C30B 61.6(10) . . . . ?
C28 C29B C30B C31B 78.2(13) . . . . ?
C29B C30B C31B C32B 60.9(17) . . . . ?
C30B C31B C32B C33B 79(3) . . . . ?
C31B C32B C33B C34B -179.8(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR WH198F1                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_WH215
_database_code_depnum_ccdc_archive 'CCDC 1983622'
loop_
_audit_author_name
_audit_author_address
'Marie CORDIER'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 16 octobre 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H37 Cl N2 O2 Pt'
_chemical_formula_sum            'C30 H37 Cl N2 O2 Pt'
_chemical_formula_weight         688.15
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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'


_diffrn_orient_matrix_UB_11      0.0272055
_diffrn_orient_matrix_UB_21      -0.0025058
_diffrn_orient_matrix_UB_31      -0.0996494
_diffrn_orient_matrix_UB_12      -0.0043428
_diffrn_orient_matrix_UB_22      0.0520732
_diffrn_orient_matrix_UB_32      -0.0024951
_diffrn_orient_matrix_UB_13      0.0669072
_diffrn_orient_matrix_UB_23      0.0062091
_diffrn_orient_matrix_UB_33      0.0131307

_cell_length_a                   9.7019(7)
_cell_length_b                   19.1155(15)
_cell_length_c                   14.6419(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.022(2)
_cell_angle_gamma                90
_cell_volume                     2708.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9516
_cell_measurement_theta_min      2.5467
_cell_measurement_theta_max      27.6980
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1368
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.690

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0401
_diffrn_reflns_av_uneti/neti     0.0309
_diffrn_reflns_number            29132
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.986
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             6197
_reflns_number_gt                5251
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+16.2706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6197
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.583
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.142

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.88201(2) 0.05388(2) -0.06682(2) 0.01478(6) Uani 1 1 d . . . . .
Cl1 Cl 0.78066(12) -0.02538(6) -0.17095(8) 0.0269(2) Uani 1 1 d . . . . .
O1 O 0.3245(4) -0.32832(19) 0.0455(3) 0.0334(8) Uani 1 1 d . . . . .
O2 O 0.5431(4) -0.29196(18) 0.0718(3) 0.0355(9) Uani 1 1 d . . . . .
N1 N 0.7843(3) 0.03745(18) 0.0629(2) 0.0146(7) Uani 1 1 d . . . . .
N2 N 0.9707(3) 0.12669(17) 0.0112(2) 0.0131(7) Uani 1 1 d . . . . .
C1 C 0.6868(4) -0.0086(2) 0.0873(3) 0.0144(8) Uani 1 1 d . . . . .
C2 C 0.6361(4) -0.0064(2) 0.1740(3) 0.0168(8) Uani 1 1 d . . . . .
H2 H 0.567504 -0.039122 0.188861 0.020 Uiso 1 1 calc R U . . .
C3 C 0.6830(4) 0.0424(2) 0.2392(3) 0.0164(8) Uani 1 1 d . . . . .
C4 C 0.7854(4) 0.0884(2) 0.2137(3) 0.0179(8) Uani 1 1 d . . . . .
H4 H 0.822218 0.122331 0.256109 0.021 Uiso 1 1 calc R U . . .
C5 C 0.8333(4) 0.0848(2) 0.1274(3) 0.0144(8) Uani 1 1 d . . . . .
C6 C 0.6262(5) 0.0488(2) 0.3337(3) 0.0204(9) Uani 1 1 d . . . . .
C7 C 0.5371(6) -0.0145(3) 0.3553(3) 0.0303(11) Uani 1 1 d . . . . .
H7A H 0.466850 -0.022101 0.304878 0.045 Uiso 1 1 calc R U . . .
H7B H 0.491735 -0.005781 0.411967 0.045 Uiso 1 1 calc R U . . .
H7C H 0.595707 -0.056159 0.362970 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5369(6) 0.1152(3) 0.3343(4) 0.0336(12) Uani 1 1 d . . . . .
H8A H 0.452962 0.108452 0.293983 0.050 Uiso 1 1 calc R U . . .
H8B H 0.589247 0.154930 0.312547 0.050 Uiso 1 1 calc R U . . .
H8C H 0.511473 0.124425 0.396780 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7451(6) 0.0539(3) 0.4078(3) 0.0292(11) Uani 1 1 d . . . . .
H9A H 0.707710 0.054360 0.468310 0.044 Uiso 1 1 calc R U . . .
H9B H 0.797048 0.097110 0.399358 0.044 Uiso 1 1 calc R U . . .
H9C H 0.806539 0.013572 0.403309 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9392(4) 0.1344(2) 0.0981(3) 0.0137(8) Uani 1 1 d . . . . .
C11 C 1.0031(4) 0.1862(2) 0.1530(3) 0.0164(8) Uani 1 1 d . . . . .
H11 H 0.980868 0.191137 0.214866 0.020 Uiso 1 1 calc R U . . .
C12 C 1.1000(4) 0.2311(2) 0.1172(3) 0.0157(8) Uani 1 1 d . . . . .
C13 C 1.1291(4) 0.2213(2) 0.0262(3) 0.0168(8) Uani 1 1 d . . . . .
H13 H 1.194477 0.250702 -0.000177 0.020 Uiso 1 1 calc R U . . .
C14 C 1.0634(4) 0.1689(2) -0.0264(3) 0.0159(8) Uani 1 1 d . . . . .
C15 C 1.1767(4) 0.2853(2) 0.1780(3) 0.0175(8) Uani 1 1 d . . . . .
C16 C 1.0821(5) 0.3169(2) 0.2473(4) 0.0267(10) Uani 1 1 d . . . . .
H16A H 1.007731 0.343522 0.214598 0.040 Uiso 1 1 calc R U . . .
H16B H 1.136107 0.348079 0.289196 0.040 Uiso 1 1 calc R U . . .
H16C H 1.042135 0.279218 0.282387 0.040 Uiso 1 1 calc R U . . .
C17 C 1.2285(5) 0.3459(2) 0.1204(3) 0.0257(10) Uani 1 1 d . . . . .
H17A H 1.297668 0.328378 0.080392 0.038 Uiso 1 1 calc R U . . .
H17B H 1.270224 0.382022 0.161045 0.038 Uiso 1 1 calc R U . . .
H17C H 1.150672 0.366045 0.082917 0.038 Uiso 1 1 calc R U . . .
C18 C 1.2993(5) 0.2497(3) 0.2315(3) 0.0277(10) Uani 1 1 d . . . . .
H18A H 1.267079 0.207290 0.261142 0.042 Uiso 1 1 calc R U . . .
H18B H 1.339511 0.281816 0.278204 0.042 Uiso 1 1 calc R U . . .
H18C H 1.369328 0.237098 0.189316 0.042 Uiso 1 1 calc R U . . .
C19 C 1.0817(4) 0.1516(2) -0.1224(3) 0.0168(8) Uani 1 1 d . . . . .
C20 C 1.1717(4) 0.1886(2) -0.1756(3) 0.0205(9) Uani 1 1 d . . . . .
H20 H 1.225166 0.226261 -0.149804 0.025 Uiso 1 1 calc R U . . .
C21 C 1.1819(5) 0.1696(3) -0.2669(3) 0.0250(10) Uani 1 1 d . . . . .
H21 H 1.241600 0.194551 -0.304006 0.030 Uiso 1 1 calc R U . . .
C22 C 1.1044(5) 0.1142(3) -0.3029(3) 0.0249(10) Uani 1 1 d . . . . .
H22 H 1.111019 0.101521 -0.365140 0.030 Uiso 1 1 calc R U . . .
C23 C 1.0167(5) 0.0764(3) -0.2496(3) 0.0223(9) Uani 1 1 d . . . . .
H23 H 0.966565 0.037722 -0.275688 0.027 Uiso 1 1 calc R U . . .
C24 C 1.0016(4) 0.0945(2) -0.1585(3) 0.0173(8) Uani 1 1 d . . . . .
C25 C 0.6352(4) -0.0607(2) 0.0166(3) 0.0172(8) Uani 1 1 d . . . . .
H25A H 0.715881 -0.086221 -0.004493 0.021 Uiso 1 1 calc R U . . .
H25B H 0.592636 -0.034648 -0.036572 0.021 Uiso 1 1 calc R U . . .
C26 C 0.5303(5) -0.1146(2) 0.0461(3) 0.0181(8) Uani 1 1 d . . . . .
H26A H 0.571479 -0.141698 0.098838 0.022 Uiso 1 1 calc R U . . .
H26B H 0.447638 -0.090138 0.065901 0.022 Uiso 1 1 calc R U . . .
C27 C 0.4877(5) -0.1643(2) -0.0317(3) 0.0220(9) Uani 1 1 d . . . . .
H27A H 0.570404 -0.190394 -0.048548 0.026 Uiso 1 1 calc R U . . .
H27B H 0.453916 -0.136409 -0.085659 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3758(5) -0.2171(2) -0.0104(3) 0.0245(10) Uani 1 1 d . . . . .
H28A H 0.308342 -0.193406 0.026844 0.029 Uiso 1 1 calc R U . . .
H28B H 0.326064 -0.231508 -0.068675 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4272(5) -0.2815(2) 0.0396(3) 0.0228(9) Uani 1 1 d . . . . .
C30 C 0.3595(6) -0.3937(3) 0.0923(5) 0.0416(14) Uani 1 1 d . . . . .
H30A H 0.445148 -0.412410 0.070230 0.062 Uiso 1 1 calc R U . . .
H30B H 0.284567 -0.427536 0.079804 0.062 Uiso 1 1 calc R U . . .
H30C H 0.372274 -0.385312 0.158355 0.062 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.961(3) . ?
Pt1 C24 1.993(4) . ?
Pt1 N1 2.204(4) . ?
Pt1 Cl1 2.3188(11) . ?
O1 C29 1.347(6) . ?
O1 C30 1.455(7) . ?
O2 C29 1.206(6) . ?
N1 C1 1.359(5) . ?
N1 C5 1.368(5) . ?
N2 C10 1.336(5) . ?
N2 C14 1.354(5) . ?
C1 C2 1.393(6) . ?
C1 C25 1.496(6) . ?
C2 C3 1.389(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(6) . ?
C3 C6 1.529(6) . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C10 1.483(5) . ?
C6 C9 1.530(7) . ?
C6 C7 1.533(6) . ?
C6 C8 1.537(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.394(6) . ?
C11 C12 1.402(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(6) . ?
C12 C15 1.526(6) . ?
C13 C14 1.390(6) . ?
C13 H13 0.9500 . ?
C14 C19 1.467(6) . ?
C15 C18 1.537(6) . ?
C15 C17 1.538(6) . ?
C15 C16 1.539(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.401(6) . ?
C19 C24 1.421(6) . ?
C20 C21 1.395(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(6) . ?
C23 H23 0.9500 . ?
C25 C26 1.532(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.518(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.530(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.499(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N2 Pt1 C24 82.16(16) . . ?
N2 Pt1 N1 78.25(13) . . ?
C24 Pt1 N1 160.41(16) . . ?
N2 Pt1 Cl1 174.52(10) . . ?
C24 Pt1 Cl1 92.97(13) . . ?
N1 Pt1 Cl1 106.59(9) . . ?
C29 O1 C30 116.9(4) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Pt1 131.9(3) . . ?
C5 N1 Pt1 110.5(3) . . ?
C10 N2 C14 121.6(4) . . ?
C10 N2 Pt1 120.8(3) . . ?
C14 N2 Pt1 117.6(3) . . ?
N1 C1 C2 121.1(4) . . ?
N1 C1 C25 117.0(4) . . ?
C2 C1 C25 121.9(4) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 116.3(4) . . ?
C2 C3 C6 123.6(4) . . ?
C4 C3 C6 120.0(4) . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C10 115.9(4) . . ?
C4 C5 C10 121.2(4) . . ?
C3 C6 C9 110.2(4) . . ?
C3 C6 C7 111.6(4) . . ?
C9 C6 C7 108.2(4) . . ?
C3 C6 C8 108.0(4) . . ?
C9 C6 C8 109.9(4) . . ?
C7 C6 C8 108.9(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 120.3(4) . . ?
N2 C10 C5 114.5(4) . . ?
C11 C10 C5 125.2(4) . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 117.5(4) . . ?
C13 C12 C15 121.7(4) . . ?
C11 C12 C15 120.7(4) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N2 C14 C13 119.7(4) . . ?
N2 C14 C19 112.6(4) . . ?
C13 C14 C19 127.7(4) . . ?
C12 C15 C18 108.9(3) . . ?
C12 C15 C17 110.9(4) . . ?
C18 C15 C17 110.1(4) . . ?
C12 C15 C16 111.3(4) . . ?
C18 C15 C16 108.3(4) . . ?
C17 C15 C16 107.4(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.8(4) . . ?
C20 C19 C14 122.8(4) . . ?
C24 C19 C14 115.4(4) . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.4(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 117.1(4) . . ?
C23 C24 Pt1 130.7(4) . . ?
C19 C24 Pt1 112.2(3) . . ?
C1 C25 C26 116.7(4) . . ?
C1 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
C1 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 C25 111.2(4) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 114.8(4) . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C27 115.1(4) . . ?
C29 C28 H28A 108.5 . . ?
C27 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
O2 C29 O1 122.6(5) . . ?
O2 C29 C28 126.6(4) . . ?
O1 C29 C28 110.8(4) . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C5 N1 C1 C2 1.7(6) . . . . ?
Pt1 N1 C1 C2 -176.8(3) . . . . ?
C5 N1 C1 C25 -179.3(4) . . . . ?
Pt1 N1 C1 C25 2.2(6) . . . . ?
N1 C1 C2 C3 -0.4(6) . . . . ?
C25 C1 C2 C3 -179.3(4) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C6 177.4(4) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C6 C3 C4 C5 -177.5(4) . . . . ?
C1 N1 C5 C4 -1.6(6) . . . . ?
Pt1 N1 C5 C4 177.1(3) . . . . ?
C1 N1 C5 C10 -179.8(3) . . . . ?
Pt1 N1 C5 C10 -1.0(4) . . . . ?
C3 C4 C5 N1 0.3(7) . . . . ?
C3 C4 C5 C10 178.3(4) . . . . ?
C2 C3 C6 C9 133.1(4) . . . . ?
C4 C3 C6 C9 -48.5(6) . . . . ?
C2 C3 C6 C7 12.9(6) . . . . ?
C4 C3 C6 C7 -168.7(4) . . . . ?
C2 C3 C6 C8 -106.9(5) . . . . ?
C4 C3 C6 C8 71.5(5) . . . . ?
C14 N2 C10 C11 -0.7(6) . . . . ?
Pt1 N2 C10 C11 179.9(3) . . . . ?
C14 N2 C10 C5 178.6(4) . . . . ?
Pt1 N2 C10 C5 -0.8(5) . . . . ?
N1 C5 C10 N2 1.2(5) . . . . ?
C4 C5 C10 N2 -177.0(4) . . . . ?
N1 C5 C10 C11 -179.5(4) . . . . ?
C4 C5 C10 C11 2.3(6) . . . . ?
N2 C10 C11 C12 0.6(6) . . . . ?
C5 C10 C11 C12 -178.7(4) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C10 C11 C12 C15 -176.5(4) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C15 C12 C13 C14 176.4(4) . . . . ?
C10 N2 C14 C13 0.6(6) . . . . ?
Pt1 N2 C14 C13 -180.0(3) . . . . ?
C10 N2 C14 C19 -179.6(3) . . . . ?
Pt1 N2 C14 C19 -0.2(4) . . . . ?
C12 C13 C14 N2 -0.3(6) . . . . ?
C12 C13 C14 C19 179.9(4) . . . . ?
C13 C12 C15 C18 -94.0(5) . . . . ?
C11 C12 C15 C18 82.1(5) . . . . ?
C13 C12 C15 C17 27.2(5) . . . . ?
C11 C12 C15 C17 -156.7(4) . . . . ?
C13 C12 C15 C16 146.7(4) . . . . ?
C11 C12 C15 C16 -37.2(5) . . . . ?
N2 C14 C19 C20 179.5(4) . . . . ?
C13 C14 C19 C20 -0.8(7) . . . . ?
N2 C14 C19 C24 -0.4(5) . . . . ?
C13 C14 C19 C24 179.3(4) . . . . ?
C24 C19 C20 C21 0.8(6) . . . . ?
C14 C19 C20 C21 -179.1(4) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C21 C22 C23 C24 1.7(7) . . . . ?
C22 C23 C24 C19 -1.6(6) . . . . ?
C22 C23 C24 Pt1 177.8(3) . . . . ?
C20 C19 C24 C23 0.4(6) . . . . ?
C14 C19 C24 C23 -179.7(4) . . . . ?
C20 C19 C24 Pt1 -179.1(3) . . . . ?
C14 C19 C24 Pt1 0.8(4) . . . . ?
N1 C1 C25 C26 177.2(4) . . . . ?
C2 C1 C25 C26 -3.8(6) . . . . ?
C1 C25 C26 C27 -179.6(4) . . . . ?
C25 C26 C27 C28 -176.1(4) . . . . ?
C26 C27 C28 C29 -83.5(5) . . . . ?
C30 O1 C29 O2 -0.6(7) . . . . ?
C30 O1 C29 C28 179.9(4) . . . . ?
C27 C28 C29 O2 8.0(7) . . . . ?
C27 C28 C29 O1 -172.5(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR WH215                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_WH195
_database_code_depnum_ccdc_archive 'CCDC 1983619'
loop_
_audit_author_name
_audit_author_address
'Marie CORDIER'
;CDIFX ISCR CNRS Univ Rennes 
France
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 17 septembre 2019                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H43 Cl3 N2 Pt'
_chemical_formula_sum            'C35 H43 Cl3 N2 Pt'
_chemical_formula_weight         793.15
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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'


_diffrn_orient_matrix_UB_11      0.0302771
_diffrn_orient_matrix_UB_21      0.0697913
_diffrn_orient_matrix_UB_31      -0.0320838
_diffrn_orient_matrix_UB_12      -0.0703120
_diffrn_orient_matrix_UB_22      0.0009379
_diffrn_orient_matrix_UB_32      -0.0643122
_diffrn_orient_matrix_UB_13      -0.0190259
_diffrn_orient_matrix_UB_23      0.0282041
_diffrn_orient_matrix_UB_33      0.0212121

_cell_length_a                   12.4019(16)
_cell_length_b                   10.4940(14)
_cell_length_c                   25.540(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.417(5)
_cell_angle_gamma                90
_cell_volume                     3246.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    8910
_cell_measurement_theta_min      2.5366
_cell_measurement_theta_max      27.5155
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1584
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.759

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0458
_diffrn_reflns_av_uneti/neti     0.0385
_diffrn_reflns_number            30077
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             7438
_reflns_number_gt                6429
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+14.5292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7438
_refine_ls_number_parameters     392
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.093
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.133

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.63141(2) 0.96227(2) 0.10783(2) 0.01466(5) Uani 1 1 d . . . . .
Cl1 Cl 0.55674(9) 0.99900(10) 0.18154(4) 0.0239(2) Uani 1 1 d . . . . .
N1 N 0.7291(3) 0.7734(3) 0.12297(13) 0.0150(6) Uani 1 1 d . . . . .
N2 N 0.6971(3) 0.9487(3) 0.04474(13) 0.0159(6) Uani 1 1 d . . . . .
C1 C 0.7513(3) 0.6897(4) 0.16448(14) 0.0147(7) Uani 1 1 d . . . . .
C2 C 0.8565(3) 0.6377(4) 0.18118(16) 0.0185(8) Uani 1 1 d . . . . .
H2 H 0.872413 0.588208 0.213069 0.022 Uiso 1 1 calc R U . . .
C3 C 0.9394(3) 0.6559(4) 0.15246(16) 0.0171(8) Uani 1 1 d . . . . .
C4 C 0.9082(3) 0.7242(4) 0.10480(16) 0.0187(8) Uani 1 1 d . . . . .
H4 H 0.957450 0.730834 0.081133 0.022 Uiso 1 1 calc R U . . .
C5 C 0.8060(3) 0.7824(4) 0.09182(15) 0.0163(8) Uani 1 1 d . . . . .
C6 C 1.0568(3) 0.6051(4) 0.17294(17) 0.0209(8) Uani 1 1 d . . . . .
C7 C 1.1146(4) 0.6955(5) 0.2177(2) 0.0401(12) Uani 1 1 d . . . . .
H7A H 1.076663 0.692274 0.247640 0.060 Uiso 1 1 calc R U . . .
H7B H 1.112351 0.782669 0.203824 0.060 Uiso 1 1 calc R U . . .
H7C H 1.191617 0.668956 0.230272 0.060 Uiso 1 1 calc R U . . .
C8 C 1.1207(4) 0.6007(5) 0.1277(2) 0.0358(12) Uani 1 1 d . . . . .
H8A H 1.187294 0.548687 0.139028 0.054 Uiso 1 1 calc R U . . .
H8B H 1.141773 0.687378 0.119688 0.054 Uiso 1 1 calc R U . . .
H8C H 1.073915 0.563261 0.095576 0.054 Uiso 1 1 calc R U . . .
C9 C 1.0546(4) 0.4718(4) 0.1954(2) 0.0308(11) Uani 1 1 d . . . . .
H9A H 1.130399 0.441725 0.208580 0.046 Uiso 1 1 calc R U . . .
H9B H 1.016288 0.414488 0.167125 0.046 Uiso 1 1 calc R U . . .
H9C H 1.015691 0.472816 0.224957 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6578(3) 0.6423(4) 0.19065(15) 0.0139(7) Uani 1 1 d . . . . .
C11 C 0.5437(3) 0.6662(4) 0.15485(15) 0.0181(8) Uani 1 1 d . . . . .
H11A H 0.538932 0.623841 0.119804 0.022 Uiso 1 1 calc R U . . .
H11B H 0.532991 0.758844 0.148373 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4521(3) 0.6147(4) 0.18133(17) 0.0204(8) Uani 1 1 d . . . . .
H12 H 0.378197 0.633557 0.157925 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4612(3) 0.6794(4) 0.23591(18) 0.0236(9) Uani 1 1 d . . . . .
H13A H 0.451847 0.772564 0.230890 0.028 Uiso 1 1 calc R U . . .
H13B H 0.401952 0.647667 0.253027 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4651(4) 0.4703(4) 0.18985(18) 0.0230(9) Uani 1 1 d . . . . .
H14A H 0.406412 0.437659 0.207121 0.028 Uiso 1 1 calc R U . . .
H14B H 0.458222 0.426969 0.154864 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6655(3) 0.7036(4) 0.24622(15) 0.0190(8) Uani 1 1 d . . . . .
H15A H 0.738424 0.684550 0.269499 0.023 Uiso 1 1 calc R U . . .
H15B H 0.658210 0.797256 0.242390 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5735(3) 0.6512(4) 0.27202(17) 0.0229(9) Uani 1 1 d . . . . .
H16 H 0.578060 0.693199 0.307586 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5877(4) 0.5070(5) 0.28011(18) 0.0261(9) Uani 1 1 d . . . . .
H17A H 0.660660 0.488376 0.303416 0.031 Uiso 1 1 calc R U . . .
H17B H 0.529887 0.473433 0.297765 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5786(4) 0.4429(4) 0.22548(18) 0.0223(9) Uani 1 1 d . . . . .
H18 H 0.588318 0.348749 0.230548 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6699(4) 0.4959(4) 0.19898(17) 0.0208(8) Uani 1 1 d . . . . .
H19A H 0.665456 0.453743 0.163897 0.025 Uiso 1 1 calc R U . . .
H19B H 0.743107 0.476572 0.221921 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7753(3) 0.8613(4) 0.04301(16) 0.0178(8) Uani 1 1 d . . . . .
C21 C 0.8183(4) 0.8501(4) -0.00260(16) 0.0215(8) Uani 1 1 d . . . . .
H21 H 0.873070 0.787618 -0.003990 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7815(4) 0.9307(4) -0.04679(16) 0.0209(8) Uani 1 1 d . . . . .
C23 C 0.7051(4) 1.0232(4) -0.04195(16) 0.0210(8) Uani 1 1 d . . . . .
H23 H 0.679876 1.080361 -0.070837 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6645(3) 1.0341(4) 0.00478(15) 0.0179(8) Uani 1 1 d . . . . .
C25 C 0.8287(4) 0.9155(5) -0.09739(17) 0.0278(10) Uani 1 1 d . . . . .
C26 C 0.7680(5) 1.0009(6) -0.14314(19) 0.0383(12) Uani 1 1 d . . . . .
H26A H 0.799867 0.988951 -0.174737 0.058 Uiso 1 1 calc R U . . .
H26B H 0.775796 1.090294 -0.131840 0.058 Uiso 1 1 calc R U . . .
H26C H 0.689575 0.977997 -0.152042 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9500(5) 0.9555(7) -0.0828(2) 0.0516(17) Uani 1 1 d . . . . .
H27A H 0.988653 0.904909 -0.052198 0.077 Uiso 1 1 calc R U . . .
H27B H 0.955027 1.046057 -0.073272 0.077 Uiso 1 1 calc R U . . .
H27C H 0.984074 0.940995 -0.113517 0.077 Uiso 1 1 calc R U . . .
C28 C 0.8160(6) 0.7776(6) -0.1165(2) 0.0467(15) Uani 1 1 d . . . . .
H28A H 0.852647 0.721079 -0.087588 0.070 Uiso 1 1 calc R U . . .
H28B H 0.849852 0.767129 -0.147600 0.070 Uiso 1 1 calc R U . . .
H28C H 0.737430 0.755954 -0.126737 0.070 Uiso 1 1 calc R U . . .
C29 C 0.5895(3) 1.1306(4) 0.01813(15) 0.0179(8) Uani 1 1 d . . . . .
C30 C 0.5670(3) 1.1185(4) 0.07030(16) 0.0177(8) Uani 1 1 d . . . . .
C31 C 0.5012(4) 1.2121(4) 0.08634(17) 0.0242(9) Uani 1 1 d . . . . .
H31 H 0.486513 1.208905 0.121322 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4567(4) 1.3105(4) 0.05166(19) 0.0286(10) Uani 1 1 d . . . . .
H32 H 0.410796 1.372488 0.063037 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4787(4) 1.3189(4) 0.00056(18) 0.0279(10) Uani 1 1 d . . . . .
H33 H 0.447746 1.386249 -0.022768 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5456(4) 1.2292(4) -0.01616(16) 0.0220(8) Uani 1 1 d . . . . .
H34 H 0.561467 1.234866 -0.050863 0.026 Uiso 1 1 calc R U . . .
Cl2A Cl 0.7901(8) 0.4846(8) -0.0005(3) 0.0909(16) Uani 0.641(17) 1 d . U P A 1
Cl3A Cl 0.8577(6) 0.2829(6) 0.0746(4) 0.096(2) Uani 0.641(17) 1 d . U P A 1
C35A C 0.7709(17) 0.4069(17) 0.0600(6) 0.0738(14) Uani 0.641(17) 1 d . U P A 1
H35A H 0.784860 0.468438 0.090074 0.089 Uiso 0.641(17) 1 calc R U P A 1
H35B H 0.693718 0.376694 0.055016 0.089 Uiso 0.641(17) 1 calc R U P A 1
Cl2B Cl 0.7714(12) 0.4538(15) -0.0128(5) 0.081(2) Uani 0.359(17) 1 d D U P A 2
Cl3B Cl 0.8252(11) 0.3100(13) 0.0923(4) 0.084(2) Uani 0.359(17) 1 d D U P A 2
C35B C 0.757(3) 0.434(3) 0.0532(7) 0.0738(14) Uani 0.359(17) 1 d D U P A 2
H35C H 0.780148 0.514472 0.072475 0.089 Uiso 0.359(17) 1 calc R U P A 2
H35D H 0.676883 0.423796 0.052124 0.089 Uiso 0.359(17) 1 calc R U P A 2



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.961(3) . ?
Pt1 C30 1.979(4) . ?
Pt1 Cl1 2.3020(10) . ?
Pt1 N1 2.312(3) . ?
N1 C1 1.358(5) . ?
N1 C5 1.370(5) . ?
N2 C20 1.343(5) . ?
N2 C24 1.353(5) . ?
C1 C2 1.394(5) . ?
C1 C10 1.541(5) . ?
C2 C3 1.398(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(6) . ?
C3 C6 1.533(5) . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C5 C20 1.477(5) . ?
C6 C9 1.514(6) . ?
C6 C8 1.536(6) . ?
C6 C7 1.539(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.531(5) . ?
C10 C15 1.542(5) . ?
C10 C19 1.554(5) . ?
C11 C12 1.540(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.532(6) . ?
C12 C14 1.534(6) . ?
C12 H12 1.0000 . ?
C13 C16 1.525(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C18 1.530(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.537(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(6) . ?
C16 H16 1.0000 . ?
C17 C18 1.531(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.543(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.387(5) . ?
C21 C22 1.405(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(6) . ?
C22 C25 1.537(5) . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C29 1.464(6) . ?
C25 C28 1.525(7) . ?
C25 C27 1.528(7) . ?
C25 C26 1.535(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.389(6) . ?
C29 C30 1.424(5) . ?
C30 C31 1.394(6) . ?
C31 C32 1.394(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
Cl2A C35A 1.807(14) . ?
Cl3A C35A 1.679(15) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
Cl2B C35B 1.747(4) . ?
Cl3B C35B 1.745(4) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 C30 81.83(15) . . ?
N2 Pt1 Cl1 174.51(10) . . ?
C30 Pt1 Cl1 93.78(12) . . ?
N2 Pt1 N1 77.28(12) . . ?
C30 Pt1 N1 159.05(14) . . ?
Cl1 Pt1 N1 107.17(8) . . ?
C1 N1 C5 116.6(3) . . ?
C1 N1 Pt1 134.1(2) . . ?
C5 N1 Pt1 104.4(2) . . ?
C20 N2 C24 121.9(3) . . ?
C20 N2 Pt1 120.5(3) . . ?
C24 N2 Pt1 117.5(3) . . ?
N1 C1 C2 120.8(3) . . ?
N1 C1 C10 120.1(3) . . ?
C2 C1 C10 118.9(3) . . ?
C1 C2 C3 122.1(4) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 115.5(4) . . ?
C4 C3 C6 122.8(3) . . ?
C2 C3 C6 121.7(4) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 C20 116.3(3) . . ?
C4 C5 C20 120.5(3) . . ?
C9 C6 C3 110.9(3) . . ?
C9 C6 C8 108.1(4) . . ?
C3 C6 C8 111.1(4) . . ?
C9 C6 C7 109.3(4) . . ?
C3 C6 C7 107.2(4) . . ?
C8 C6 C7 110.1(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C1 111.9(3) . . ?
C11 C10 C15 110.4(3) . . ?
C1 C10 C15 111.2(3) . . ?
C11 C10 C19 107.1(3) . . ?
C1 C10 C19 108.6(3) . . ?
C15 C10 C19 107.5(3) . . ?
C10 C11 C12 110.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C14 108.9(3) . . ?
C13 C12 C11 109.1(3) . . ?
C14 C12 C11 110.1(3) . . ?
C13 C12 H12 109.6 . . ?
C14 C12 H12 109.6 . . ?
C11 C12 H12 109.6 . . ?
C16 C13 C12 110.1(3) . . ?
C16 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C16 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
C18 C14 C12 109.0(3) . . ?
C18 C14 H14A 109.9 . . ?
C12 C14 H14A 109.9 . . ?
C18 C14 H14B 109.9 . . ?
C12 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C10 109.9(3) . . ?
C16 C15 H15A 109.7 . . ?
C10 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C10 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C13 C16 C17 109.6(4) . . ?
C13 C16 C15 109.7(3) . . ?
C17 C16 C15 109.7(3) . . ?
C13 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C18 C17 C16 109.1(3) . . ?
C18 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C14 C18 C17 109.7(4) . . ?
C14 C18 C19 109.8(3) . . ?
C17 C18 C19 108.9(4) . . ?
C14 C18 H18 109.5 . . ?
C17 C18 H18 109.5 . . ?
C19 C18 H18 109.5 . . ?
C18 C19 C10 111.0(3) . . ?
C18 C19 H19A 109.4 . . ?
C10 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C10 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N2 C20 C21 119.8(4) . . ?
N2 C20 C5 114.3(3) . . ?
C21 C20 C5 125.9(4) . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 117.5(4) . . ?
C23 C22 C25 122.7(4) . . ?
C21 C22 C25 119.8(4) . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
N2 C24 C23 119.1(4) . . ?
N2 C24 C29 112.6(3) . . ?
C23 C24 C29 128.3(4) . . ?
C28 C25 C27 111.5(5) . . ?
C28 C25 C26 108.1(4) . . ?
C27 C25 C26 108.8(4) . . ?
C28 C25 C22 109.6(4) . . ?
C27 C25 C22 107.4(4) . . ?
C26 C25 C22 111.5(4) . . ?
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 . . ?
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 . . ?
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 . . ?
C34 C29 C30 121.8(4) . . ?
C34 C29 C24 123.4(4) . . ?
C30 C29 C24 114.7(3) . . ?
C31 C30 C29 117.2(4) . . ?
C31 C30 Pt1 130.0(3) . . ?
C29 C30 Pt1 112.8(3) . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 119.5(4) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
Cl3A C35A Cl2A 110.1(9) . . ?
Cl3A C35A H35A 109.6 . . ?
Cl2A C35A H35A 109.6 . . ?
Cl3A C35A H35B 109.6 . . ?
Cl2A C35A H35B 109.6 . . ?
H35A C35A H35B 108.2 . . ?
Cl3B C35B Cl2B 120.2(11) . . ?
Cl3B C35B H35C 107.3 . . ?
Cl2B C35B H35C 107.3 . . ?
Cl3B C35B H35D 107.3 . . ?
Cl2B C35B H35D 107.3 . . ?
H35C C35B H35D 106.9 . . ?

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
C5 N1 C1 C2 13.5(5) . . . . ?
Pt1 N1 C1 C2 -137.3(3) . . . . ?
C5 N1 C1 C10 -161.3(3) . . . . ?
Pt1 N1 C1 C10 48.0(5) . . . . ?
N1 C1 C2 C3 -8.0(6) . . . . ?
C10 C1 C2 C3 166.8(4) . . . . ?
C1 C2 C3 C4 -3.0(6) . . . . ?
C1 C2 C3 C6 176.2(4) . . . . ?
C2 C3 C4 C5 7.9(6) . . . . ?
C6 C3 C4 C5 -171.3(4) . . . . ?
C1 N1 C5 C4 -8.6(6) . . . . ?
Pt1 N1 C5 C4 150.2(3) . . . . ?
C1 N1 C5 C20 172.7(3) . . . . ?
Pt1 N1 C5 C20 -28.5(4) . . . . ?
C3 C4 C5 N1 -2.3(6) . . . . ?
C3 C4 C5 C20 176.3(4) . . . . ?
C4 C3 C6 C9 -138.5(4) . . . . ?
C2 C3 C6 C9 42.3(5) . . . . ?
C4 C3 C6 C8 -18.2(6) . . . . ?
C2 C3 C6 C8 162.7(4) . . . . ?
C4 C3 C6 C7 102.2(5) . . . . ?
C2 C3 C6 C7 -77.0(5) . . . . ?
N1 C1 C10 C11 17.4(5) . . . . ?
C2 C1 C10 C11 -157.5(4) . . . . ?
N1 C1 C10 C15 -106.6(4) . . . . ?
C2 C1 C10 C15 78.6(4) . . . . ?
N1 C1 C10 C19 135.3(4) . . . . ?
C2 C1 C10 C19 -39.5(5) . . . . ?
C1 C10 C11 C12 178.5(3) . . . . ?
C15 C10 C11 C12 -57.2(4) . . . . ?
C19 C10 C11 C12 59.6(4) . . . . ?
C10 C11 C12 C13 58.3(4) . . . . ?
C10 C11 C12 C14 -61.1(4) . . . . ?
C14 C12 C13 C16 60.1(4) . . . . ?
C11 C12 C13 C16 -60.1(4) . . . . ?
C13 C12 C14 C18 -60.4(4) . . . . ?
C11 C12 C14 C18 59.1(4) . . . . ?
C11 C10 C15 C16 57.0(4) . . . . ?
C1 C10 C15 C16 -178.2(3) . . . . ?
C19 C10 C15 C16 -59.4(4) . . . . ?
C12 C13 C16 C17 -59.7(4) . . . . ?
C12 C13 C16 C15 60.8(5) . . . . ?
C10 C15 C16 C13 -58.8(4) . . . . ?
C10 C15 C16 C17 61.7(4) . . . . ?
C13 C16 C17 C18 59.3(4) . . . . ?
C15 C16 C17 C18 -61.3(4) . . . . ?
C12 C14 C18 C17 61.1(4) . . . . ?
C12 C14 C18 C19 -58.6(4) . . . . ?
C16 C17 C18 C14 -60.3(4) . . . . ?
C16 C17 C18 C19 59.9(4) . . . . ?
C14 C18 C19 C10 60.0(5) . . . . ?
C17 C18 C19 C10 -60.1(5) . . . . ?
C11 C10 C19 C18 -59.3(4) . . . . ?
C1 C10 C19 C18 179.6(3) . . . . ?
C15 C10 C19 C18 59.3(4) . . . . ?
C24 N2 C20 C21 -5.4(6) . . . . ?
Pt1 N2 C20 C21 177.9(3) . . . . ?
C24 N2 C20 C5 175.7(4) . . . . ?
Pt1 N2 C20 C5 -1.0(5) . . . . ?
N1 C5 C20 N2 22.8(5) . . . . ?
C4 C5 C20 N2 -155.9(4) . . . . ?
N1 C5 C20 C21 -156.1(4) . . . . ?
C4 C5 C20 C21 25.2(6) . . . . ?
N2 C20 C21 C22 0.7(6) . . . . ?
C5 C20 C21 C22 179.5(4) . . . . ?
C20 C21 C22 C23 2.5(6) . . . . ?
C20 C21 C22 C25 -179.0(4) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C25 C22 C23 C24 -179.8(4) . . . . ?
C20 N2 C24 C23 6.5(6) . . . . ?
Pt1 N2 C24 C23 -176.7(3) . . . . ?
C20 N2 C24 C29 -172.4(4) . . . . ?
Pt1 N2 C24 C29 4.4(4) . . . . ?
C22 C23 C24 N2 -3.0(6) . . . . ?
C22 C23 C24 C29 175.7(4) . . . . ?
C23 C22 C25 C28 -128.1(5) . . . . ?
C21 C22 C25 C28 53.5(6) . . . . ?
C23 C22 C25 C27 110.5(5) . . . . ?
C21 C22 C25 C27 -67.9(6) . . . . ?
C23 C22 C25 C26 -8.5(6) . . . . ?
C21 C22 C25 C26 173.1(4) . . . . ?
N2 C24 C29 C34 179.4(4) . . . . ?
C23 C24 C29 C34 0.6(7) . . . . ?
N2 C24 C29 C30 1.3(5) . . . . ?
C23 C24 C29 C30 -177.5(4) . . . . ?
C34 C29 C30 C31 -1.8(6) . . . . ?
C24 C29 C30 C31 176.4(4) . . . . ?
C34 C29 C30 Pt1 175.7(3) . . . . ?
C24 C29 C30 Pt1 -6.1(4) . . . . ?
C29 C30 C31 C32 2.2(6) . . . . ?
Pt1 C30 C31 C32 -174.8(4) . . . . ?
C30 C31 C32 C33 -1.3(7) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C32 C33 C34 C29 0.6(7) . . . . ?
C30 C29 C34 C33 0.4(6) . . . . ?
C24 C29 C34 C33 -177.6(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR WH195                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_JFS399
_database_code_depnum_ccdc_archive 'CCDC 2018030'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 25 mai 2020                                              #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H47 Cl N2 O Pt'
_chemical_formula_sum            'C35 H47 Cl N2 O Pt'
_chemical_formula_weight         742.28
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8293(7)
_cell_length_b                   31.745(3)
_cell_length_c                   12.7745(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.744(3)
_cell_angle_gamma                90
_cell_volume                     3562.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.4055
_cell_measurement_theta_max      27.5126
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0294938
_diffrn_orient_matrix_UB_21      0.1074055
_diffrn_orient_matrix_UB_31      0.0234852
_diffrn_orient_matrix_UB_12      -0.0299370
_diffrn_orient_matrix_UB_22      0.0090463
_diffrn_orient_matrix_UB_32      -0.0037752
_diffrn_orient_matrix_UB_13      -0.0114497
_diffrn_orient_matrix_UB_23      -0.0054880
_diffrn_orient_matrix_UB_33      0.0776449


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1496
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_T_max  0.785

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0689
_diffrn_reflns_av_uneti/neti     0.0866
_diffrn_reflns_number            34293
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             14954
_reflns_number_gt                13113
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.820
_reflns_Friedel_fraction_full    0.849

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+96.9025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_number_reflns         14954
_refine_ls_number_parameters     669
_refine_ls_number_restraints     289
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1933
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.972
_refine_diff_density_min         -6.322
_refine_diff_density_rms         0.257
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.48132(7) 0.51386(2) 0.69043(4) 0.01761(19) Uani 1 1 d . . . . .
Cl1 Cl 0.4682(6) 0.50613(18) 0.5095(3) 0.0257(12) Uani 1 1 d . . . . .
O1 O 0.6822(17) 0.3806(5) 0.5658(12) 0.026(3) Uani 1 1 d . . . . .
N1 N 0.6346(12) 0.4639(3) 0.7554(7) 0.016(3) Uani 1 1 d G U . . .
C1 C 0.6916(14) 0.4288(4) 0.7075(6) 0.020(4) Uani 1 1 d G U . . .
C2 C 0.7730(14) 0.3985(3) 0.7680(9) 0.018(4) Uani 1 1 d G U . . .
H2 H 0.811967 0.374485 0.735264 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7974(13) 0.4032(3) 0.8766(8) 0.016(4) Uani 1 1 d G U . . .
C4 C 0.7404(14) 0.4383(4) 0.9246(6) 0.019(4) Uani 1 1 d G U . . .
H4 H 0.757125 0.441580 0.998750 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6590(13) 0.4687(3) 0.8640(8) 0.011(3) Uani 1 1 d G U . . .
C6 C 0.874(2) 0.3659(7) 0.9469(17) 0.021(4) Uani 1 1 d . U . . .
C7 C 0.932(3) 0.3817(9) 1.0562(19) 0.040(6) Uani 1 1 d . . . . .
H7A H 0.993241 0.359709 1.093822 0.060 Uiso 1 1 calc R U . . .
H7B H 0.845114 0.388673 1.095261 0.060 Uiso 1 1 calc R U . . .
H7C H 0.994383 0.406903 1.049870 0.060 Uiso 1 1 calc R U . . .
C8 C 0.748(3) 0.3332(8) 0.956(2) 0.035(5) Uani 1 1 d . . . . .
H8A H 0.705783 0.324514 0.884985 0.052 Uiso 1 1 calc R U . . .
H8B H 0.666767 0.345571 0.992902 0.052 Uiso 1 1 calc R U . . .
H8C H 0.790072 0.308566 0.994562 0.052 Uiso 1 1 calc R U . . .
C9 C 1.004(3) 0.3455(10) 0.894(2) 0.045(7) Uani 1 1 d . . . . .
H9A H 1.053678 0.324230 0.941514 0.068 Uiso 1 1 calc R U . . .
H9B H 1.078029 0.367163 0.879711 0.068 Uiso 1 1 calc R U . . .
H9C H 0.962997 0.332182 0.828402 0.068 Uiso 1 1 calc R U . . .
N2 N 0.4939(12) 0.5257(3) 0.8387(6) 0.018(3) Uani 1 1 d G U . . .
C10 C 0.5854(11) 0.5019(3) 0.9112(8) 0.013(3) Uani 1 1 d G U . . .
C11 C 0.5879(11) 0.5103(4) 1.0181(7) 0.012(3) Uani 1 1 d G U . . .
H11 H 0.650390 0.494042 1.067638 0.014 Uiso 1 1 calc R U . . .
C12 C 0.4988(13) 0.5426(4) 1.0526(6) 0.021(4) Uani 1 1 d G U . . .
C13 C 0.4073(14) 0.5664(4) 0.9801(9) 0.023(4) Uani 1 1 d G U . . .
H13 H 0.346418 0.588516 1.003648 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4049(13) 0.5580(3) 0.8732(8) 0.018(4) Uani 1 1 d G U . . .
C15 C 0.493(2) 0.5475(7) 1.1727(16) 0.021(4) Uani 1 1 d . U . . .
C16 C 0.446(3) 0.5048(9) 1.2187(15) 0.037(7) Uani 1 1 d . . . . .
H16A H 0.521684 0.483323 1.206161 0.055 Uiso 1 1 calc R U . . .
H16B H 0.346264 0.496354 1.184418 0.055 Uiso 1 1 calc R U . . .
H16C H 0.439962 0.507806 1.294495 0.055 Uiso 1 1 calc R U . . .
C17 C 0.653(3) 0.5587(8) 1.2245(16) 0.031(5) Uani 1 1 d . . . . .
H17A H 0.727725 0.539086 1.199836 0.046 Uiso 1 1 calc R U . . .
H17B H 0.654692 0.556499 1.301082 0.046 Uiso 1 1 calc R U . . .
H17C H 0.678771 0.587511 1.205379 0.046 Uiso 1 1 calc R U . . .
C18 C 0.383(3) 0.5815(10) 1.2005(17) 0.042(6) Uani 1 1 d . . . . .
H18A H 0.385857 0.583953 1.277182 0.063 Uiso 1 1 calc R U . . .
H18B H 0.279131 0.574062 1.171295 0.063 Uiso 1 1 calc R U . . .
H18C H 0.411387 0.608519 1.170972 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3175(13) 0.5787(4) 0.7858(8) 0.019(4) Uani 1 1 d G U . . .
C20 C 0.2164(15) 0.6115(4) 0.7980(8) 0.020(4) Uani 1 1 d G U . . .
H20 H 0.208425 0.623066 0.865713 0.024 Uiso 1 1 calc R U . . .
C21 C 0.1271(14) 0.6272(4) 0.7110(10) 0.029(5) Uani 1 1 d G U . . .
H21 H 0.057997 0.649656 0.719345 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1388(15) 0.6103(4) 0.6119(8) 0.029(5) Uani 1 1 d G U . . .
H22 H 0.077736 0.621049 0.552438 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2399(15) 0.5775(4) 0.5997(7) 0.021(4) Uani 1 1 d G U . . .
H23 H 0.247903 0.565851 0.531897 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3292(13) 0.5617(4) 0.6866(9) 0.018(4) Uani 1 1 d G U . . .
C25 C 0.651(3) 0.4235(7) 0.5932(15) 0.028(5) Uani 1 1 d . . . . .
H25A H 0.541557 0.429792 0.575082 0.034 Uiso 1 1 calc R U . . .
H25B H 0.711222 0.443010 0.553538 0.034 Uiso 1 1 calc R U . . .
C26 C 0.559(2) 0.3612(6) 0.5039(15) 0.019(4) Uani 1 1 d . . . . .
H26 H 0.463032 0.368465 0.534878 0.023 Uiso 1 1 calc R U . . .
C27 C 0.581(2) 0.3132(7) 0.5100(16) 0.023(4) Uani 1 1 d . . . . .
H27 H 0.678112 0.306867 0.479499 0.028 Uiso 1 1 calc R U . . .
C28 C 0.455(2) 0.2912(8) 0.4403(17) 0.028(5) Uani 1 1 d . . . . .
H28A H 0.356183 0.296657 0.467711 0.033 Uiso 1 1 calc R U . . .
H28B H 0.473449 0.260425 0.442553 0.033 Uiso 1 1 calc R U . . .
C29 C 0.449(3) 0.3065(8) 0.3264(18) 0.030(5) Uani 1 1 d . . . . .
H29A H 0.366108 0.291656 0.283214 0.036 Uiso 1 1 calc R U . . .
H29B H 0.546147 0.299832 0.297644 0.036 Uiso 1 1 calc R U . . .
C30 C 0.421(3) 0.3541(7) 0.3207(17) 0.029(5) Uani 1 1 d . . . . .
H30 H 0.321243 0.360145 0.348750 0.034 Uiso 1 1 calc R U . . .
C31 C 0.545(2) 0.3766(7) 0.3895(16) 0.024(4) Uani 1 1 d . . . . .
H31A H 0.524174 0.407229 0.388127 0.029 Uiso 1 1 calc R U . . .
H31B H 0.643793 0.372148 0.360080 0.029 Uiso 1 1 calc R U . . .
C32 C 0.600(3) 0.2970(7) 0.6249(18) 0.033(5) Uani 1 1 d . . . . .
H32 H 0.683419 0.313827 0.663716 0.040 Uiso 1 1 calc R U . . .
C33 C 0.460(4) 0.3028(11) 0.681(2) 0.052(7) Uani 1 1 d . . . . .
H33A H 0.461273 0.331027 0.712184 0.078 Uiso 1 1 calc R U . . .
H33B H 0.458562 0.281581 0.736332 0.078 Uiso 1 1 calc R U . . .
H33C H 0.369559 0.299717 0.630593 0.078 Uiso 1 1 calc R U . . .
C34 C 0.648(4) 0.2508(9) 0.631(2) 0.053(8) Uani 1 1 d . . . . .
H34A H 0.668076 0.242390 0.705044 0.079 Uiso 1 1 calc R U . . .
H34B H 0.740696 0.247032 0.595757 0.079 Uiso 1 1 calc R U . . .
H34C H 0.566452 0.233265 0.596546 0.079 Uiso 1 1 calc R U . . .
C35 C 0.412(3) 0.3697(8) 0.2074(18) 0.036(5) Uani 1 1 d . . . . .
H35A H 0.505771 0.362122 0.176906 0.054 Uiso 1 1 calc R U . . .
H35B H 0.399431 0.400332 0.206017 0.054 Uiso 1 1 calc R U . . .
H35C H 0.324763 0.356498 0.166331 0.054 Uiso 1 1 calc R U . . .
Pt2 Pt 0.98587(7) 0.01120(2) 0.14414(4) 0.01689(19) Uani 1 1 d . . . . .
Cl2 Cl 0.9825(6) 0.02052(19) -0.0361(3) 0.0268(13) Uani 1 1 d . . . . .
O2 O 1.176(2) 0.1486(5) 0.0435(12) 0.032(4) Uani 1 1 d . . . . .
N3 N 1.1372(13) 0.0613(3) 0.2168(8) 0.020(3) Uani 1 1 d G U . . .
C36 C 1.1959(14) 0.0974(4) 0.1741(6) 0.016(4) Uani 1 1 d G U . . .
C37 C 1.2783(14) 0.1262(3) 0.2391(9) 0.017(4) Uani 1 1 d G U . . .
H37 H 1.318446 0.150788 0.209852 0.020 Uiso 1 1 calc R U . . .
C38 C 1.3021(13) 0.1189(4) 0.3468(8) 0.019(4) Uani 1 1 d G U . . .
C39 C 1.2434(14) 0.0829(4) 0.3895(6) 0.018(4) Uani 1 1 d G U . . .
H39 H 1.259623 0.077890 0.463092 0.021 Uiso 1 1 calc R U . . .
C40 C 1.1609(13) 0.0541(3) 0.3245(8) 0.015(3) Uani 1 1 d G U . . .
C41 C 1.385(2) 0.1525(6) 0.4213(15) 0.016(4) Uani 1 1 d . U . . .
C42 C 1.454(3) 0.1322(8) 0.5246(17) 0.032(5) Uani 1 1 d . . . . .
H42A H 1.371327 0.122498 0.564810 0.049 Uiso 1 1 calc R U . . .
H42B H 1.515817 0.152997 0.566069 0.049 Uiso 1 1 calc R U . . .
H42C H 1.517182 0.108178 0.508819 0.049 Uiso 1 1 calc R U . . .
C43 C 1.262(2) 0.1849(7) 0.444(2) 0.033(5) Uani 1 1 d . . . . .
H43A H 1.238027 0.202603 0.381294 0.050 Uiso 1 1 calc R U . . .
H43B H 1.300623 0.202638 0.503271 0.050 Uiso 1 1 calc R U . . .
H43C H 1.170403 0.170127 0.460390 0.050 Uiso 1 1 calc R U . . .
C44 C 1.511(2) 0.1746(8) 0.3658(18) 0.029(5) Uani 1 1 d . . . . .
H44A H 1.570771 0.153423 0.332153 0.044 Uiso 1 1 calc R U . . .
H44B H 1.577653 0.190394 0.417663 0.044 Uiso 1 1 calc R U . . .
H44C H 1.464142 0.193984 0.312236 0.044 Uiso 1 1 calc R U . . .
N4 N 0.9892(11) -0.0024(3) 0.2928(5) 0.010(3) Uani 1 1 d G U . . .
C45 C 1.0781(10) 0.0206(3) 0.3685(7) 0.008(3) Uani 1 1 d G U . . .
C46 C 1.0757(11) 0.0110(4) 0.4745(6) 0.014(3) Uani 1 1 d G U . . .
H46 H 1.136444 0.026754 0.526211 0.016 Uiso 1 1 calc R U . . .
C47 C 0.9842(13) -0.0215(4) 0.5048(6) 0.018(4) Uani 1 1 d G U . . .
C48 C 0.8953(12) -0.0445(3) 0.4292(8) 0.014(3) Uani 1 1 d G U . . .
H48 H 0.832833 -0.066764 0.449891 0.017 Uiso 1 1 calc R U . . .
C49 C 0.8978(11) -0.0350(3) 0.3232(7) 0.011(3) Uani 1 1 d G U . . .
C50 C 0.983(2) -0.0294(6) 0.6226(16) 0.020(4) Uani 1 1 d . U . . .
C51 C 0.865(2) -0.0620(7) 0.6457(15) 0.025(4) Uani 1 1 d . . . . .
H51A H 0.765038 -0.053482 0.612568 0.037 Uiso 1 1 calc R U . . .
H51B H 0.861912 -0.064248 0.721935 0.037 Uiso 1 1 calc R U . . .
H51C H 0.893036 -0.089319 0.617531 0.037 Uiso 1 1 calc R U . . .
C52 C 0.944(2) 0.0118(11) 0.6736(13) 0.029(4) Uani 1 1 d . U . . .
H52A H 0.842311 0.020898 0.645315 0.044 Uiso 1 1 calc R U . . .
H52B H 1.018932 0.033234 0.658705 0.044 Uiso 1 1 calc R U . . .
H52C H 0.946842 0.007792 0.749838 0.044 Uiso 1 1 calc R U . . .
C53 C 1.140(2) -0.0441(8) 0.6696(18) 0.030(5) Uani 1 1 d . U . . .
H53A H 1.141938 -0.045407 0.746404 0.045 Uiso 1 1 calc R U . . .
H53B H 1.217133 -0.024212 0.650384 0.045 Uiso 1 1 calc R U . . .
H53C H 1.160565 -0.072101 0.642196 0.045 Uiso 1 1 calc R U . . .
C54 C 0.8136(13) -0.0535(4) 0.2309(7) 0.014(3) Uani 1 1 d G U . . .
C55 C 0.7111(13) -0.0863(4) 0.2397(7) 0.016(4) Uani 1 1 d G U . . .
H55 H 0.697969 -0.097770 0.306820 0.020 Uiso 1 1 calc R U . . .
C56 C 0.6280(13) -0.1022(4) 0.1502(9) 0.019(4) Uani 1 1 d G U . . .
H56 H 0.557997 -0.124579 0.156249 0.023 Uiso 1 1 calc R U . . .
C57 C 0.6473(13) -0.0854(4) 0.0520(8) 0.024(4) Uani 1 1 d G U . . .
H57 H 0.590456 -0.096246 -0.009131 0.028 Uiso 1 1 calc R U . . .
C58 C 0.7497(14) -0.0526(4) 0.0432(7) 0.019(4) Uani 1 1 d G U . . .
H58 H 0.762889 -0.041104 -0.023941 0.023 Uiso 1 1 calc R U . . .
C59 C 0.8329(12) -0.0367(3) 0.1326(9) 0.016(4) Uani 1 1 d G U . . .
C60 C 1.158(3) 0.1043(7) 0.0617(16) 0.027(5) Uani 1 1 d . . . . .
H60A H 1.226916 0.087786 0.020796 0.032 Uiso 1 1 calc R U . . .
H60B H 1.051884 0.095445 0.040201 0.032 Uiso 1 1 calc R U . . .
C61 C 1.189(3) 0.1598(9) -0.0626(18) 0.040(3) Uani 1 1 d . U . . .
H61 H 1.277965 0.144447 -0.087192 0.049 Uiso 1 1 calc R U . . .
C62 C 1.223(3) 0.2067(9) -0.0630(18) 0.041(3) Uani 1 1 d . U . . .
H62 H 1.133337 0.220949 -0.035930 0.050 Uiso 1 1 calc R U . . .
C63 C 1.227(3) 0.2220(9) -0.1773(18) 0.043(3) Uani 1 1 d . U . . .
H63A H 1.242837 0.252847 -0.176847 0.051 Uiso 1 1 calc R U . . .
H63B H 1.316032 0.208906 -0.206418 0.051 Uiso 1 1 calc R U . . .
C64 C 1.087(3) 0.2118(9) -0.2480(18) 0.043(3) Uani 1 1 d . U . . .
H64A H 1.100001 0.221064 -0.320571 0.051 Uiso 1 1 calc R U . . .
H64B H 0.999207 0.227211 -0.224064 0.051 Uiso 1 1 calc R U . . .
C65 C 1.055(3) 0.1640(9) -0.2473(18) 0.041(3) Uani 1 1 d . U . . .
H65 H 1.142148 0.149326 -0.276172 0.050 Uiso 1 1 calc R U . . .
C66 C 1.047(3) 0.1488(9) -0.1355(18) 0.041(3) Uani 1 1 d . U . . .
H66A H 1.033038 0.117850 -0.136064 0.049 Uiso 1 1 calc R U . . .
H66B H 0.957019 0.161567 -0.107406 0.049 Uiso 1 1 calc R U . . .
C67 C 1.361(4) 0.2185(10) 0.013(2) 0.054(8) Uani 1 1 d . . . . .
H67 H 1.343310 0.207803 0.083855 0.065 Uiso 1 1 calc R U . . .
C68 C 1.384(4) 0.2667(11) 0.021(3) 0.067(10) Uani 1 1 d . . . . .
H68A H 1.411096 0.277816 -0.046166 0.100 Uiso 1 1 calc R U . . .
H68B H 1.466424 0.272981 0.076412 0.100 Uiso 1 1 calc R U . . .
H68C H 1.289855 0.279999 0.038789 0.100 Uiso 1 1 calc R U . . .
C69 C 1.512(4) 0.1992(14) -0.016(4) 0.090(14) Uani 1 1 d . . . . .
H69A H 1.527967 0.207134 -0.088088 0.134 Uiso 1 1 calc R U . . .
H69B H 1.506602 0.168491 -0.010467 0.134 Uiso 1 1 calc R U . . .
H69C H 1.595909 0.209838 0.032654 0.134 Uiso 1 1 calc R U . . .
C70 C 0.905(4) 0.1517(11) -0.317(2) 0.059(9) Uani 1 1 d . . . . .
H70A H 0.903606 0.121241 -0.329778 0.088 Uiso 1 1 calc R U . . .
H70B H 0.901280 0.166543 -0.384870 0.088 Uiso 1 1 calc R U . . .
H70C H 0.816549 0.159677 -0.281152 0.088 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.924(8) . ?
Pt1 C24 2.024(9) . ?
Pt1 N1 2.193(8) . ?
Pt1 Cl1 2.315(4) . ?
O1 C26 1.42(2) . ?
O1 C25 1.44(3) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 C25 1.48(2) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 C6 1.60(2) . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C10 1.405(11) . ?
C6 C7 1.52(3) . ?
C6 C9 1.53(3) . ?
C6 C8 1.54(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N2 C10 1.3900 . ?
N2 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 C15 1.55(2) . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C19 1.449(12) . ?
C15 C18 1.52(3) . ?
C15 C17 1.54(3) . ?
C15 C16 1.55(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.53(3) . ?
C26 C27 1.54(3) . ?
C26 H26 1.0000 . ?
C27 C28 1.52(3) . ?
C27 C32 1.55(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.53(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.53(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.52(3) . ?
C30 C35 1.52(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.50(4) . ?
C32 C34 1.53(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Pt2 N4 1.945(7) . ?
Pt2 C59 2.029(8) . ?
Pt2 N3 2.221(8) . ?
Pt2 Cl2 2.319(4) . ?
O2 C61 1.42(3) . ?
O2 C60 1.44(3) . ?
N3 C36 1.3900 . ?
N3 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 C60 1.46(2) . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 C41 1.56(2) . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C45 1.436(11) . ?
C41 C42 1.54(3) . ?
C41 C43 1.54(3) . ?
C41 C44 1.55(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N4 C45 1.3900 . ?
N4 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 C50 1.53(2) . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C54 1.454(11) . ?
C50 C52 1.51(4) . ?
C50 C51 1.51(3) . ?
C50 C53 1.53(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.52(4) . ?
C61 C66 1.53(4) . ?
C61 H61 1.0000 . ?
C62 C67 1.53(4) . ?
C62 C63 1.54(3) . ?
C62 H62 1.0000 . ?
C63 C64 1.49(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.54(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.52(3) . ?
C65 C70 1.57(4) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C69 1.54(5) . ?
C67 C68 1.55(4) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
N2 Pt1 C24 81.4(5) . . ?
N2 Pt1 N1 78.2(4) . . ?
C24 Pt1 N1 159.1(4) . . ?
N2 Pt1 Cl1 174.8(4) . . ?
C24 Pt1 Cl1 95.1(4) . . ?
N1 Pt1 Cl1 105.6(3) . . ?
C26 O1 C25 113.0(16) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Pt1 130.5(6) . . ?
C5 N1 Pt1 109.1(5) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 C25 122.1(11) . . ?
N1 C1 C25 117.7(11) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 119.7(11) . . ?
C4 C3 C6 119.9(11) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C10 121.1(8) . . ?
N1 C5 C10 118.5(8) . . ?
C7 C6 C9 110.1(19) . . ?
C7 C6 C8 110(2) . . ?
C9 C6 C8 109(2) . . ?
C7 C6 C3 110.9(17) . . ?
C9 C6 C3 111.1(17) . . ?
C8 C6 C3 105.9(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 N2 C14 120.0 . . ?
C10 N2 Pt1 121.5(6) . . ?
C14 N2 Pt1 118.5(6) . . ?
C11 C10 N2 120.0 . . ?
C11 C10 C5 127.2(8) . . ?
N2 C10 C5 112.7(8) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C15 122.1(10) . . ?
C11 C12 C15 117.6(10) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 N2 120.0 . . ?
C13 C14 C19 128.6(8) . . ?
N2 C14 C19 111.4(8) . . ?
C18 C15 C17 108.5(19) . . ?
C18 C15 C12 112.8(16) . . ?
C17 C15 C12 109.2(15) . . ?
C18 C15 C16 109.2(19) . . ?
C17 C15 C16 107.9(17) . . ?
C12 C15 C16 109.0(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C14 123.4(9) . . ?
C24 C19 C14 116.4(9) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 Pt1 127.7(6) . . ?
C19 C24 Pt1 112.3(6) . . ?
O1 C25 C1 108.4(16) . . ?
O1 C25 H25A 110.0 . . ?
C1 C25 H25A 110.0 . . ?
O1 C25 H25B 110.0 . . ?
C1 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
O1 C26 C31 112.2(16) . . ?
O1 C26 C27 108.6(16) . . ?
C31 C26 C27 111.2(16) . . ?
O1 C26 H26 108.2 . . ?
C31 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
C28 C27 C26 110.4(17) . . ?
C28 C27 C32 114.1(18) . . ?
C26 C27 C32 112.2(17) . . ?
C28 C27 H27 106.6 . . ?
C26 C27 H27 106.6 . . ?
C32 C27 H27 106.6 . . ?
C27 C28 C29 111.5(18) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 110.4(18) . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C35 111.3(19) . . ?
C31 C30 C29 109.4(19) . . ?
C35 C30 C29 110.9(18) . . ?
C31 C30 H30 108.4 . . ?
C35 C30 H30 108.4 . . ?
C29 C30 H30 108.4 . . ?
C30 C31 C26 112.7(17) . . ?
C30 C31 H31A 109.0 . . ?
C26 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C26 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C34 109(2) . . ?
C33 C32 C27 113(2) . . ?
C34 C32 C27 112(2) . . ?
C33 C32 H32 107.4 . . ?
C34 C32 H32 107.4 . . ?
C27 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 Pt2 C59 81.3(4) . . ?
N4 Pt2 N3 78.5(4) . . ?
C59 Pt2 N3 159.3(4) . . ?
N4 Pt2 Cl2 174.5(3) . . ?
C59 Pt2 Cl2 94.7(3) . . ?
N3 Pt2 Cl2 105.7(3) . . ?
C61 O2 C60 114.9(18) . . ?
C36 N3 C40 120.0 . . ?
C36 N3 Pt2 131.2(6) . . ?
C40 N3 Pt2 108.6(6) . . ?
C37 C36 N3 120.0 . . ?
C37 C36 C60 123.0(12) . . ?
N3 C36 C60 116.9(12) . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C41 120.3(10) . . ?
C39 C38 C41 119.5(10) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 N3 120.0 . . ?
C39 C40 C45 120.6(8) . . ?
N3 C40 C45 118.5(8) . . ?
C42 C41 C43 110.1(19) . . ?
C42 C41 C44 110.2(18) . . ?
C43 C41 C44 109.4(18) . . ?
C42 C41 C38 111.0(15) . . ?
C43 C41 C38 105.8(15) . . ?
C44 C41 C38 110.2(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 N4 C49 120.0 . . ?
C45 N4 Pt2 121.0(5) . . ?
C49 N4 Pt2 119.0(5) . . ?
C46 C45 N4 120.0 . . ?
C46 C45 C40 126.9(7) . . ?
N4 C45 C40 113.0(7) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C50 117.3(10) . . ?
C48 C47 C50 122.6(10) . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 N4 120.0 . . ?
C48 C49 C54 130.2(7) . . ?
N4 C49 C54 109.8(7) . . ?
C52 C50 C51 108.7(17) . . ?
C52 C50 C47 108.0(16) . . ?
C51 C50 C47 112.2(15) . . ?
C52 C50 C53 109.1(17) . . ?
C51 C50 C53 109.0(17) . . ?
C47 C50 C53 109.8(15) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C49 121.4(8) . . ?
C59 C54 C49 118.5(8) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 Pt2 128.7(6) . . ?
C54 C59 Pt2 111.3(6) . . ?
O2 C60 C36 106.7(17) . . ?
O2 C60 H60A 110.4 . . ?
C36 C60 H60A 110.4 . . ?
O2 C60 H60B 110.4 . . ?
C36 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
O2 C61 C62 106(2) . . ?
O2 C61 C66 113(2) . . ?
C62 C61 C66 112(2) . . ?
O2 C61 H61 108.6 . . ?
C62 C61 H61 108.6 . . ?
C66 C61 H61 108.6 . . ?
C61 C62 C67 112(2) . . ?
C61 C62 C63 110(2) . . ?
C67 C62 C63 115(2) . . ?
C61 C62 H62 106.4 . . ?
C67 C62 H62 106.4 . . ?
C63 C62 H62 106.4 . . ?
C64 C63 C62 114(2) . . ?
C64 C63 H63A 108.8 . . ?
C62 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C63 C64 C65 110(2) . . ?
C63 C64 H64A 109.6 . . ?
C65 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
C65 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C66 C65 C64 110(2) . . ?
C66 C65 C70 110(2) . . ?
C64 C65 C70 113(2) . . ?
C66 C65 H65 108.0 . . ?
C64 C65 H65 108.0 . . ?
C70 C65 H65 108.0 . . ?
C65 C66 C61 113(2) . . ?
C65 C66 H66A 109.0 . . ?
C61 C66 H66A 109.0 . . ?
C65 C66 H66B 109.0 . . ?
C61 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C62 C67 C69 114(3) . . ?
C62 C67 C68 112(3) . . ?
C69 C67 C68 107(3) . . ?
C62 C67 H67 107.5 . . ?
C69 C67 H67 107.5 . . ?
C68 C67 H67 107.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
C5 N1 C1 C2 0.0 . . . . ?
Pt1 N1 C1 C2 -172.1(9) . . . . ?
C5 N1 C1 C25 174.7(15) . . . . ?
Pt1 N1 C1 C25 2.7(15) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C25 C1 C2 C3 -174.5(16) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 172.9(13) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6 C3 C4 C5 -172.9(13) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C10 172.6(11) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Pt1 N1 C5 C4 173.6(7) . . . . ?
C1 N1 C5 C10 -172.8(11) . . . . ?
Pt1 N1 C5 C10 0.8(10) . . . . ?
C2 C3 C6 C7 163.5(15) . . . . ?
C4 C3 C6 C7 -24(2) . . . . ?
C2 C3 C6 C9 41(2) . . . . ?
C4 C3 C6 C9 -146.4(16) . . . . ?
C2 C3 C6 C8 -77.7(18) . . . . ?
C4 C3 C6 C8 95.3(17) . . . . ?
C14 N2 C10 C11 0.0 . . . . ?
Pt1 N2 C10 C11 -177.8(8) . . . . ?
C14 N2 C10 C5 175.6(10) . . . . ?
Pt1 N2 C10 C5 -2.2(10) . . . . ?
C4 C5 C10 C11 3.1(13) . . . . ?
N1 C5 C10 C11 175.9(7) . . . . ?
C4 C5 C10 N2 -172.1(7) . . . . ?
N1 C5 C10 N2 0.7(11) . . . . ?
N2 C10 C11 C12 0.0 . . . . ?
C5 C10 C11 C12 -174.9(12) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C15 173.6(13) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C15 C12 C13 C14 -173.3(14) . . . . ?
C12 C13 C14 N2 0.0 . . . . ?
C12 C13 C14 C19 179.5(13) . . . . ?
C10 N2 C14 C13 0.0 . . . . ?
Pt1 N2 C14 C13 177.8(8) . . . . ?
C10 N2 C14 C19 -179.6(11) . . . . ?
Pt1 N2 C14 C19 -1.8(10) . . . . ?
C13 C12 C15 C18 -2(2) . . . . ?
C11 C12 C15 C18 -175.5(16) . . . . ?
C13 C12 C15 C17 -122.8(15) . . . . ?
C11 C12 C15 C17 63.8(18) . . . . ?
C13 C12 C15 C16 119.6(15) . . . . ?
C11 C12 C15 C16 -53.9(18) . . . . ?
C13 C14 C19 C20 -1.0(15) . . . . ?
N2 C14 C19 C20 178.6(8) . . . . ?
C13 C14 C19 C24 -175.6(8) . . . . ?
N2 C14 C19 C24 3.9(12) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C14 C19 C20 C21 -174.4(13) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C22 C23 C24 Pt1 178.9(10) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C14 C19 C24 C23 174.8(12) . . . . ?
C20 C19 C24 Pt1 -179.1(9) . . . . ?
C14 C19 C24 Pt1 -4.2(10) . . . . ?
C26 O1 C25 C1 131.2(17) . . . . ?
C2 C1 C25 O1 11(2) . . . . ?
N1 C1 C25 O1 -163.5(13) . . . . ?
C25 O1 C26 C31 75(2) . . . . ?
C25 O1 C26 C27 -161.4(16) . . . . ?
O1 C26 C27 C28 -177.2(16) . . . . ?
C31 C26 C27 C28 -53(2) . . . . ?
O1 C26 C27 C32 54(2) . . . . ?
C31 C26 C27 C32 178.2(17) . . . . ?
C26 C27 C28 C29 56(2) . . . . ?
C32 C27 C28 C29 -176.2(18) . . . . ?
C27 C28 C29 C30 -59(2) . . . . ?
C28 C29 C30 C31 58(2) . . . . ?
C28 C29 C30 C35 -179.2(19) . . . . ?
C35 C30 C31 C26 -179.1(18) . . . . ?
C29 C30 C31 C26 -56(2) . . . . ?
O1 C26 C31 C30 176.4(17) . . . . ?
C27 C26 C31 C30 55(2) . . . . ?
C28 C27 C32 C33 -61(3) . . . . ?
C26 C27 C32 C33 66(3) . . . . ?
C28 C27 C32 C34 63(3) . . . . ?
C26 C27 C32 C34 -170(2) . . . . ?
C40 N3 C36 C37 0.0 . . . . ?
Pt2 N3 C36 C37 174.2(9) . . . . ?
C40 N3 C36 C60 -176.1(15) . . . . ?
Pt2 N3 C36 C60 -1.9(15) . . . . ?
N3 C36 C37 C38 0.0 . . . . ?
C60 C36 C37 C38 175.9(15) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C41 -175.9(13) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C41 C38 C39 C40 175.9(13) . . . . ?
C38 C39 C40 N3 0.0 . . . . ?
C38 C39 C40 C45 -169.4(12) . . . . ?
C36 N3 C40 C39 0.0 . . . . ?
Pt2 N3 C40 C39 -175.4(8) . . . . ?
C36 N3 C40 C45 169.7(11) . . . . ?
Pt2 N3 C40 C45 -5.7(9) . . . . ?
C37 C38 C41 C42 -157.8(14) . . . . ?
C39 C38 C41 C42 26.3(19) . . . . ?
C37 C38 C41 C43 82.7(16) . . . . ?
C39 C38 C41 C43 -93.1(16) . . . . ?
C37 C38 C41 C44 -35.4(19) . . . . ?
C39 C38 C41 C44 148.7(14) . . . . ?
C49 N4 C45 C46 0.0 . . . . ?
Pt2 N4 C45 C46 178.3(8) . . . . ?
C49 N4 C45 C40 -177.7(10) . . . . ?
Pt2 N4 C45 C40 0.6(10) . . . . ?
C39 C40 C45 C46 -4.0(13) . . . . ?
N3 C40 C45 C46 -173.6(7) . . . . ?
C39 C40 C45 N4 173.5(7) . . . . ?
N3 C40 C45 N4 3.9(11) . . . . ?
N4 C45 C46 C47 0.0 . . . . ?
C40 C45 C46 C47 177.3(11) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C50 -177.9(12) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C50 C47 C48 C49 177.8(13) . . . . ?
C47 C48 C49 N4 0.0 . . . . ?
C47 C48 C49 C54 -178.4(12) . . . . ?
C45 N4 C49 C48 0.0 . . . . ?
Pt2 N4 C49 C48 -178.3(7) . . . . ?
C45 N4 C49 C54 178.7(10) . . . . ?
Pt2 N4 C49 C54 0.4(9) . . . . ?
C46 C47 C50 C52 53.5(16) . . . . ?
C48 C47 C50 C52 -124.3(13) . . . . ?
C46 C47 C50 C51 173.2(13) . . . . ?
C48 C47 C50 C51 -5(2) . . . . ?
C46 C47 C50 C53 -65.4(18) . . . . ?
C48 C47 C50 C53 116.8(15) . . . . ?
C48 C49 C54 C55 -0.2(14) . . . . ?
N4 C49 C54 C55 -178.7(7) . . . . ?
C48 C49 C54 C59 177.3(7) . . . . ?
N4 C49 C54 C59 -1.2(11) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C49 C54 C55 C56 177.5(12) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C57 C58 C59 Pt2 -178.7(10) . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C49 C54 C59 C58 -177.5(11) . . . . ?
C55 C54 C59 Pt2 178.9(8) . . . . ?
C49 C54 C59 Pt2 1.4(10) . . . . ?
C61 O2 C60 C36 161.9(19) . . . . ?
C37 C36 C60 O2 -18(2) . . . . ?
N3 C36 C60 O2 157.7(13) . . . . ?
C60 O2 C61 C62 -174(2) . . . . ?
C60 O2 C61 C66 63(3) . . . . ?
O2 C61 C62 C67 55(3) . . . . ?
C66 C61 C62 C67 178(2) . . . . ?
O2 C61 C62 C63 -176(2) . . . . ?
C66 C61 C62 C63 -53(3) . . . . ?
C61 C62 C63 C64 55(3) . . . . ?
C67 C62 C63 C64 -177(3) . . . . ?
C62 C63 C64 C65 -56(3) . . . . ?
C63 C64 C65 C66 55(3) . . . . ?
C63 C64 C65 C70 178(2) . . . . ?
C64 C65 C66 C61 -55(3) . . . . ?
C70 C65 C66 C61 -180(2) . . . . ?
O2 C61 C66 C65 175(2) . . . . ?
C62 C61 C66 C65 55(3) . . . . ?
C61 C62 C67 C69 64(3) . . . . ?
C63 C62 C67 C69 -63(4) . . . . ?
C61 C62 C67 C68 -174(3) . . . . ?
C63 C62 C67 C68 60(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job_sq.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: job_sq.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR JFS399                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
