# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_HM244
_database_code_depnum_ccdc_archive 'CCDC 2211426'
loop_
_audit_author_name
_audit_author_address
'Marie CORDIER'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2022-10-06 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H37 Cl N4 O Pt'
_chemical_formula_sum            'C34 H37 Cl N4 O Pt'
_chemical_formula_weight         748.21
_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'

_cell_length_a                   9.0087(9)
_cell_length_b                   10.5776(12)
_cell_length_c                   17.4264(19)
_cell_angle_alpha                98.163(5)
_cell_angle_beta                 104.652(4)
_cell_angle_gamma                101.634(5)
_cell_volume                     1540.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.3690
_cell_measurement_theta_max      27.4736
_cell_measurement_wavelength     0.710730

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             744
_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  0.269
_exptl_absorpt_correction_T_max  0.545

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_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_reflns_av_r_equivalents  0.0472
_diffrn_reflns_av_uneti/neti     0.0509
_diffrn_reflns_number            20079
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             6996
_reflns_number_gt                6467
_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    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            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)+(0.0373P)²+0.2767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6996
_refine_ls_number_parameters     360
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.873
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.232

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



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

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



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

#------------------------------------------------------------------------------#
#               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 0.48055(2) 0.74112(2) 0.51983(2) 0.01515(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47373(11) 0.83587(9) 0.65139(5) 0.02618(19) Uani 1 1 d . . . . .
O1 O -0.0801(3) 0.9642(3) 0.36832(17) 0.0300(6) Uani 1 1 d . . . . .
N1 N 0.6669(3) 0.6635(3) 0.56025(17) 0.0171(6) Uani 1 1 d . . . . .
N2 N 0.8362(3) 0.5427(3) 0.51655(18) 0.0209(6) Uani 1 1 d . . . . .
N3 N 0.5691(4) 0.4500(3) 0.20458(18) 0.0263(7) Uani 1 1 d . . . . .
N4 N 0.2953(3) 0.8146(3) 0.47125(17) 0.0172(6) Uani 1 1 d . . . . .
C1 C 0.7470(4) 0.6730(4) 0.6377(2) 0.0221(7) Uani 1 1 d . . . . .
H1 H 0.715130 0.717694 0.679669 0.026 Uiso 1 1 calc R U . . .
C2 C 0.8745(4) 0.6189(4) 0.6574(2) 0.0264(8) Uani 1 1 d . . . . .
H2 H 0.932017 0.625201 0.712209 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9158(4) 0.5548(4) 0.5941(2) 0.0244(8) Uani 1 1 d . . . . .
H3 H 1.004567 0.517770 0.606331 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7129(4) 0.5958(3) 0.5015(2) 0.0164(6) Uani 1 1 d . . . . .
C5 C 0.6166(4) 0.5897(3) 0.41950(19) 0.0176(6) Uani 1 1 d . . . . .
C6 C 0.6410(4) 0.5192(3) 0.3514(2) 0.0194(7) Uani 1 1 d . . . . .
H6 H 0.721397 0.472301 0.357529 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5471(4) 0.5186(4) 0.2751(2) 0.0200(7) Uani 1 1 d . . . . .
C8 C 0.4259(4) 0.5851(4) 0.2682(2) 0.0241(7) Uani 1 1 d . . . . .
H8 H 0.360932 0.585073 0.215919 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3992(4) 0.6510(4) 0.3362(2) 0.0218(7) Uani 1 1 d . . . . .
H9 H 0.314369 0.693103 0.329908 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4950(4) 0.6562(3) 0.4135(2) 0.0165(6) Uani 1 1 d . . . . .
C11 C 0.7156(4) 0.4739(4) 0.1885(2) 0.0250(8) Uani 1 1 d . . . . .
C12 C 0.8339(5) 0.5909(4) 0.2257(2) 0.0308(9) Uani 1 1 d . . . . .
H12 H 0.817011 0.655475 0.264113 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9741(5) 0.6112(6) 0.2061(3) 0.0442(12) Uani 1 1 d . . . . .
H13 H 1.053650 0.690072 0.232108 0.053 Uiso 1 1 calc R U . . .
C14 C 1.0030(5) 0.5226(7) 0.1509(3) 0.0549(15) Uani 1 1 d . . . . .
H14 H 1.100155 0.539591 0.137656 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8885(6) 0.4075(6) 0.1145(3) 0.0509(14) Uani 1 1 d . . . . .
H15 H 0.906850 0.344797 0.075569 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7475(5) 0.3817(5) 0.1337(3) 0.0397(10) Uani 1 1 d . . . . .
H16 H 0.671577 0.300220 0.109223 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4297(4) 0.3794(4) 0.1406(2) 0.0242(8) Uani 1 1 d . . . . .
C18 C 0.3887(5) 0.4248(5) 0.0689(2) 0.0364(10) Uani 1 1 d . . . . .
H18 H 0.454374 0.501851 0.061684 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2523(6) 0.3576(6) 0.0083(3) 0.0506(13) Uani 1 1 d . . . . .
H19 H 0.224872 0.387741 -0.041036 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1570(5) 0.2481(6) 0.0192(3) 0.0552(16) Uani 1 1 d . . . . .
H20 H 0.062036 0.203474 -0.022154 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1972(6) 0.2018(6) 0.0894(3) 0.0517(13) Uani 1 1 d . . . . .
H21 H 0.130750 0.124697 0.096110 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3362(5) 0.2681(5) 0.1511(3) 0.0360(10) Uani 1 1 d . . . . .
H22 H 0.364946 0.236093 0.199623 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3078(4) 0.9061(3) 0.4243(2) 0.0197(7) Uani 1 1 d . . . . .
H23 H 0.406908 0.936277 0.414692 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1848(4) 0.9568(4) 0.3903(2) 0.0224(7) Uani 1 1 d . . . . .
H24 H 0.199073 1.021821 0.358573 0.027 Uiso 1 1 calc R U . . .
C25 C 0.0368(4) 0.9116(4) 0.4028(2) 0.0215(7) Uani 1 1 d . . . . .
C26 C 0.0238(4) 0.8178(4) 0.4507(2) 0.0222(7) Uani 1 1 d . . . . .
H26 H -0.074651 0.784466 0.460147 0.027 Uiso 1 1 calc R U . . .
C27 C 0.1540(4) 0.7733(3) 0.4842(2) 0.0213(7) Uani 1 1 d . . . . .
H27 H 0.143779 0.710940 0.517968 0.026 Uiso 1 1 calc R U . . .
C28 C -0.2350(4) 0.9152(4) 0.3767(3) 0.0298(8) Uani 1 1 d . . . . .
H28A H -0.275107 0.821860 0.350141 0.045 Uiso 1 1 calc R U . . .
H28B H -0.306935 0.965506 0.351335 0.045 Uiso 1 1 calc R U . . .
H28C H -0.228383 0.924665 0.434307 0.045 Uiso 1 1 calc R U . . .
C29 C 0.265(3) 0.871(5) 0.151(2) 0.1082(16) Uani 0.267(7) 1 d D . P A 1
H29A H 0.298438 0.899620 0.210164 0.162 Uiso 0.267(7) 1 calc R U P A 1
H29B H 0.162728 0.805507 0.133976 0.162 Uiso 0.267(7) 1 calc R U P A 1
H29C H 0.253554 0.947348 0.126020 0.162 Uiso 0.267(7) 1 calc R U P A 1
C30 C 0.389(3) 0.810(2) 0.1244(19) 0.1082(16) Uani 0.267(7) 1 d D . P A 1
H30A H 0.356222 0.780570 0.064776 0.130 Uiso 0.267(7) 1 calc R U P A 1
H30B H 0.401178 0.732556 0.149212 0.130 Uiso 0.267(7) 1 calc R U P A 1
C31 C 0.547(3) 0.916(3) 0.1524(12) 0.1082(16) Uani 0.267(7) 1 d D . P A 1
H31A H 0.546788 0.987571 0.195560 0.130 Uiso 0.267(7) 1 calc R U P A 1
H31B H 0.637583 0.877475 0.172738 0.130 Uiso 0.267(7) 1 calc R U P A 1
C32 C 0.556(2) 0.967(3) 0.0749(13) 0.1082(16) Uani 0.267(7) 1 d D . P A 1
H32A H 0.489581 1.029934 0.064321 0.130 Uiso 0.267(7) 1 calc R U P A 1
H32B H 0.523763 0.893619 0.027290 0.130 Uiso 0.267(7) 1 calc R U P A 1
C33 C 0.734(3) 1.036(3) 0.0957(16) 0.1082(16) Uani 0.267(7) 1 d D . P A 1
H33A H 0.771251 1.015993 0.047795 0.130 Uiso 0.267(7) 1 calc R U P A 1
H33B H 0.748318 1.132437 0.109874 0.130 Uiso 0.267(7) 1 calc R U P A 1
C34 C 0.832(3) 0.989(4) 0.167(2) 0.1082(16) Uani 0.267(7) 1 d D . P A 1
H34A H 0.869156 1.060683 0.215293 0.162 Uiso 0.267(7) 1 calc R U P A 1
H34B H 0.922709 0.965359 0.153462 0.162 Uiso 0.267(7) 1 calc R U P A 1
H34C H 0.765668 0.912503 0.178305 0.162 Uiso 0.267(7) 1 calc R U P A 1
C29B C 0.2902(14) 0.885(2) 0.1719(7) 0.1082(16) Uani 0.733(7) 1 d D . P A 2
H29D H 0.341042 0.843296 0.214558 0.162 Uiso 0.733(7) 1 calc R U P A 2
H29E H 0.175050 0.859238 0.161748 0.162 Uiso 0.733(7) 1 calc R U P A 2
H29F H 0.327823 0.981110 0.189187 0.162 Uiso 0.733(7) 1 calc R U P A 2
C30B C 0.3318(12) 0.8404(13) 0.0938(6) 0.1082(16) Uani 0.733(7) 1 d D . P A 2
H30C H 0.321793 0.906257 0.058923 0.130 Uiso 0.733(7) 1 calc R U P A 2
H30D H 0.258714 0.754934 0.063250 0.130 Uiso 0.733(7) 1 calc R U P A 2
C31B C 0.5036(12) 0.8263(9) 0.1177(8) 0.1082(16) Uani 0.733(7) 1 d D . P A 2
H31C H 0.521923 0.777393 0.162239 0.130 Uiso 0.733(7) 1 calc R U P A 2
H31D H 0.528773 0.780232 0.070913 0.130 Uiso 0.733(7) 1 calc R U P A 2
C32B C 0.6027(13) 0.9697(10) 0.1455(8) 0.1082(16) Uani 0.733(7) 1 d D . P A 2
H32C H 0.586235 1.013218 0.195738 0.130 Uiso 0.733(7) 1 calc R U P A 2
H32D H 0.576760 1.021235 0.102903 0.130 Uiso 0.733(7) 1 calc R U P A 2
C33B C 0.7732(13) 0.9540(10) 0.1603(8) 0.1082(16) Uani 0.733(7) 1 d D . P A 2
H33C H 0.789041 0.888381 0.194886 0.130 Uiso 0.733(7) 1 calc R U P A 2
H33D H 0.790151 0.920813 0.107946 0.130 Uiso 0.733(7) 1 calc R U P A 2
C34B C 0.8943(13) 1.0860(11) 0.2017(7) 0.1082(16) Uani 0.733(7) 1 d D . P A 2
H34D H 0.867249 1.154740 0.172548 0.162 Uiso 0.733(7) 1 calc R U P A 2
H34E H 1.000446 1.077631 0.201144 0.162 Uiso 0.733(7) 1 calc R U P A 2
H34F H 0.892550 1.109789 0.257856 0.162 Uiso 0.733(7) 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 C10 1.988(3) . ?
Pt1 N4 2.025(3) . ?
Pt1 N1 2.028(3) . ?
Pt1 Cl1 2.3890(9) . ?
O1 C25 1.338(4) . ?
O1 C28 1.439(4) . ?
N1 C1 1.339(4) . ?
N1 C4 1.363(4) . ?
N2 C4 1.329(4) . ?
N2 C3 1.334(5) . ?
N3 C11 1.399(4) . ?
N3 C7 1.416(4) . ?
N3 C17 1.433(5) . ?
N4 C27 1.346(4) . ?
N4 C23 1.359(4) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.456(5) . ?
C5 C6 1.400(4) . ?
C5 C10 1.407(5) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(5) . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(5) . ?
C9 H9 0.9500 . ?
C11 C16 1.391(6) . ?
C11 C12 1.407(6) . ?
C12 C13 1.374(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.357(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.368(6) . ?
C17 C18 1.391(6) . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.363(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.366(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C26 C27 1.376(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.538(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.541(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.538(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.539(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.538(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C29B C30B 1.538(3) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B C31B 1.541(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.536(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.539(3) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.537(3) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
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
C10 Pt1 N4 94.66(12) . . ?
C10 Pt1 N1 81.23(12) . . ?
N4 Pt1 N1 175.86(10) . . ?
C10 Pt1 Cl1 176.56(10) . . ?
N4 Pt1 Cl1 88.70(8) . . ?
N1 Pt1 Cl1 95.41(8) . . ?
C25 O1 C28 118.2(3) . . ?
C1 N1 C4 118.2(3) . . ?
C1 N1 Pt1 126.4(2) . . ?
C4 N1 Pt1 115.4(2) . . ?
C4 N2 C3 117.1(3) . . ?
C11 N3 C7 121.8(3) . . ?
C11 N3 C17 119.1(3) . . ?
C7 N3 C17 117.3(3) . . ?
C27 N4 C23 117.5(3) . . ?
C27 N4 Pt1 120.7(2) . . ?
C23 N4 Pt1 121.8(2) . . ?
N1 C1 C2 120.9(3) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C1 C2 C3 117.2(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
N2 C3 C2 122.8(3) . . ?
N2 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
N2 C4 N1 123.7(3) . . ?
N2 C4 C5 122.5(3) . . ?
N1 C4 C5 113.8(3) . . ?
C6 C5 C10 122.3(3) . . ?
C6 C5 C4 122.1(3) . . ?
C10 C5 C4 115.6(3) . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 N3 121.2(3) . . ?
C8 C7 N3 119.9(3) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C5 117.2(3) . . ?
C9 C10 Pt1 128.8(3) . . ?
C5 C10 Pt1 114.0(2) . . ?
C16 C11 N3 120.3(4) . . ?
C16 C11 C12 117.8(4) . . ?
N3 C11 C12 121.9(3) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 122.3(5) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 118.5(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 121.2(5) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 120.5(5) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C17 C18 120.3(4) . . ?
C22 C17 N3 119.3(4) . . ?
C18 C17 N3 120.4(4) . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 119.2(4) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N4 C23 C24 123.1(3) . . ?
N4 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
O1 C25 C26 125.3(3) . . ?
O1 C25 C24 116.9(3) . . ?
C26 C25 C24 117.8(3) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N4 C27 C26 122.7(3) . . ?
N4 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C31 107.8(10) . . ?
C29 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.5 . . ?
C32 C31 C30 103.2(10) . . ?
C32 C31 H31A 111.1 . . ?
C30 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C30 C31 H31B 111.1 . . ?
H31A C31 H31B 109.1 . . ?
C31 C32 C33 102.1(8) . . ?
C31 C32 H32A 111.3 . . ?
C33 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
C33 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C34 C33 C32 110.9(9) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30B C29B H29D 109.5 . . ?
C30B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C30B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C29B C30B C31B 108.0(9) . . ?
C29B C30B H30C 110.1 . . ?
C31B C30B H30C 110.1 . . ?
C29B C30B H30D 110.1 . . ?
C31B C30B H30D 110.1 . . ?
H30C C30B H30D 108.4 . . ?
C32B C31B C30B 103.4(9) . . ?
C32B C31B H31C 111.1 . . ?
C30B C31B H31C 111.1 . . ?
C32B C31B H31D 111.1 . . ?
C30B C31B H31D 111.1 . . ?
H31C C31B H31D 109.1 . . ?
C31B C32B C33B 102.5(7) . . ?
C31B C32B H32C 111.3 . . ?
C33B C32B H32C 111.3 . . ?
C31B C32B H32D 111.3 . . ?
C33B C32B H32D 111.3 . . ?
H32C C32B H32D 109.2 . . ?
C34B C33B C32B 111.0(9) . . ?
C34B C33B H33C 109.4 . . ?
C32B C33B H33C 109.4 . . ?
C34B C33B H33D 109.4 . . ?
C32B C33B H33D 109.4 . . ?
H33C C33B H33D 108.0 . . ?
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
C4 N1 C1 C2 1.6(5) . . . . ?
Pt1 N1 C1 C2 -178.2(3) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
C4 N2 C3 C2 0.2(5) . . . . ?
C1 C2 C3 N2 -0.9(6) . . . . ?
C3 N2 C4 N1 1.6(5) . . . . ?
C3 N2 C4 C5 179.9(3) . . . . ?
C1 N1 C4 N2 -2.5(5) . . . . ?
Pt1 N1 C4 N2 177.3(3) . . . . ?
C1 N1 C4 C5 179.1(3) . . . . ?
Pt1 N1 C4 C5 -1.1(4) . . . . ?
N2 C4 C5 C6 4.6(5) . . . . ?
N1 C4 C5 C6 -176.9(3) . . . . ?
N2 C4 C5 C10 -177.0(3) . . . . ?
N1 C4 C5 C10 1.4(4) . . . . ?
C10 C5 C6 C7 2.6(5) . . . . ?
C4 C5 C6 C7 -179.1(3) . . . . ?
C5 C6 C7 C8 -2.1(5) . . . . ?
C5 C6 C7 N3 179.2(3) . . . . ?
C11 N3 C7 C6 -55.4(5) . . . . ?
C17 N3 C7 C6 139.7(4) . . . . ?
C11 N3 C7 C8 125.9(4) . . . . ?
C17 N3 C7 C8 -38.9(5) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
N3 C7 C8 C9 178.6(3) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
C8 C9 C10 C5 -1.4(5) . . . . ?
C8 C9 C10 Pt1 -179.1(3) . . . . ?
C6 C5 C10 C9 -0.8(5) . . . . ?
C4 C5 C10 C9 -179.2(3) . . . . ?
C6 C5 C10 Pt1 177.3(3) . . . . ?
C4 C5 C10 Pt1 -1.1(4) . . . . ?
C7 N3 C11 C16 160.9(4) . . . . ?
C17 N3 C11 C16 -34.5(6) . . . . ?
C7 N3 C11 C12 -19.8(6) . . . . ?
C17 N3 C11 C12 144.8(4) . . . . ?
C16 C11 C12 C13 1.1(6) . . . . ?
N3 C11 C12 C13 -178.2(4) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 C11 2.2(7) . . . . ?
N3 C11 C16 C15 176.8(4) . . . . ?
C12 C11 C16 C15 -2.5(6) . . . . ?
C11 N3 C17 C22 124.4(4) . . . . ?
C7 N3 C17 C22 -70.3(5) . . . . ?
C11 N3 C17 C18 -56.5(5) . . . . ?
C7 N3 C17 C18 108.8(4) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
N3 C17 C18 C19 -178.6(4) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
C18 C19 C20 C21 -1.5(8) . . . . ?
C19 C20 C21 C22 0.8(8) . . . . ?
C18 C17 C22 C21 -1.1(6) . . . . ?
N3 C17 C22 C21 178.0(4) . . . . ?
C20 C21 C22 C17 0.5(7) . . . . ?
C27 N4 C23 C24 -0.1(5) . . . . ?
Pt1 N4 C23 C24 179.6(3) . . . . ?
N4 C23 C24 C25 -1.1(6) . . . . ?
C28 O1 C25 C26 -4.0(6) . . . . ?
C28 O1 C25 C24 177.0(3) . . . . ?
C23 C24 C25 O1 180.0(3) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
O1 C25 C26 C27 -178.6(3) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C23 N4 C27 C26 1.5(5) . . . . ?
Pt1 N4 C27 C26 -178.2(3) . . . . ?
C25 C26 C27 N4 -1.7(6) . . . . ?
C29 C30 C31 C32 -100(3) . . . . ?
C30 C31 C32 C33 -162(2) . . . . ?
C31 C32 C33 C34 18(4) . . . . ?
C29B C30B C31B C32B -72.7(14) . . . . ?
C30B C31B C32B C33B -174.2(10) . . . . ?
C31B C32B C33B C34B -171.0(11) . . . . ?
####################################################################### 
# 
# 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_HM269D8
_database_code_depnum_ccdc_archive 'CCDC 2211428'
loop_
_audit_author_name
_audit_author_address
'Marie CORDIER'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2022-10-06 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H23 Cl N4 O Pt'
_chemical_formula_sum            'C29 H23 Cl N4 O Pt'
_chemical_formula_weight         674.05
_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'

_cell_length_a                   12.4061(3)
_cell_length_b                   7.9544(2)
_cell_length_c                   25.2752(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.2180(10)
_cell_angle_gamma                90
_cell_volume                     2487.48(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      3.0283
_cell_measurement_theta_max      27.4767
_cell_measurement_wavelength     0.710730

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

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1312
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    5.779
_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  0.191
_exptl_absorpt_correction_T_max  0.315

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_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_reflns_av_r_equivalents  0.0421
_diffrn_reflns_av_uneti/neti     0.0413
_diffrn_reflns_number            19769
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             5683
_reflns_number_gt                4968
_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    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            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)+(0.0267P)²+3.4663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5683
_refine_ls_number_parameters     322
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.209

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



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

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



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

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 '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 0.17547(2) 0.64759(2) 0.14724(2) 0.01596(5) Uani 1 1 d . . . . .
Cl1 Cl 0.12875(8) 0.53468(12) 0.23003(3) 0.0246(2) Uani 1 1 d . . . . .
N1 N 0.2697(2) 0.4538(4) 0.12778(11) 0.0183(6) Uani 1 1 d . . . . .
N2 N 0.3699(3) 0.3454(4) 0.05875(13) 0.0278(8) Uani 1 1 d . . . . .
N3 N 0.3178(3) 0.8415(4) -0.07535(12) 0.0225(7) Uani 1 1 d . . . . .
N4 N 0.0802(2) 0.8442(4) 0.16160(12) 0.0186(6) Uani 1 1 d . . . . .
C1 C 0.2914(3) 0.3141(5) 0.15649(16) 0.0246(8) Uani 1 1 d . . . . .
H1 H 0.264470 0.303584 0.190572 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3515(3) 0.1872(6) 0.13741(17) 0.0309(10) Uani 1 1 d . . . . .
H2 H 0.366920 0.088157 0.157571 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3887(3) 0.2076(6) 0.08816(16) 0.0304(10) Uani 1 1 d . . . . .
H3 H 0.429803 0.119489 0.074233 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3104(3) 0.4659(5) 0.07916(14) 0.0208(8) Uani 1 1 d . . . . .
C5 C 0.2821(3) 0.6200(5) 0.05077(14) 0.0194(8) Uani 1 1 d . . . . .
C6 C 0.3183(3) 0.6561(5) 0.00114(15) 0.0223(8) Uani 1 1 d . . . . .
H6 H 0.364071 0.579964 -0.015533 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2860(3) 0.8056(5) -0.02340(14) 0.0220(8) Uani 1 1 d . . . . .
C8 C 0.2214(3) 0.9190(5) 0.00180(15) 0.0254(8) Uani 1 1 d . . . . .
H8 H 0.200056 1.021548 -0.015186 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1880(3) 0.8822(5) 0.05188(15) 0.0237(8) Uani 1 1 d . . . . .
H9 H 0.145298 0.961486 0.069133 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2162(3) 0.7305(5) 0.07725(14) 0.0181(7) Uani 1 1 d . . . . .
C11 C 0.3048(3) 0.7321(5) -0.11869(14) 0.0221(8) Uani 1 1 d . . . . .
C12 C 0.2545(3) 0.5762(5) -0.12263(15) 0.0267(8) Uani 1 1 d . . . . .
H12 H 0.224970 0.525712 -0.092860 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2490(4) 0.4973(5) -0.17141(16) 0.0316(9) Uani 1 1 d . . . . .
H13 H 0.214452 0.390978 -0.175271 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2931(4) 0.5706(6) -0.21531(16) 0.0327(10) Uani 1 1 d . . . . .
H14 H 0.288224 0.513412 -0.248401 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3435(3) 0.7247(6) -0.21103(15) 0.0281(9) Uani 1 1 d . . . . .
H15 H 0.375275 0.772189 -0.240666 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3476(3) 0.8104(5) -0.16278(14) 0.0207(8) Uani 1 1 d . . . . .
C17 C 0.3874(3) 0.9735(5) -0.14564(14) 0.0214(8) Uani 1 1 d . . . . .
C18 C 0.4391(3) 1.1037(5) -0.17064(16) 0.0269(9) Uani 1 1 d . . . . .
H18 H 0.452916 1.095578 -0.207020 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4698(3) 1.2450(6) -0.14147(17) 0.0315(9) Uani 1 1 d . . . . .
H19 H 0.505521 1.334254 -0.158018 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4493(3) 1.2584(6) -0.08822(17) 0.0300(9) Uani 1 1 d . . . . .
H20 H 0.471300 1.357173 -0.069214 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3980(3) 1.1325(5) -0.06233(16) 0.0260(9) Uani 1 1 d . . . . .
H21 H 0.384211 1.142782 -0.025997 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3671(3) 0.9892(5) -0.09146(14) 0.0207(8) Uani 1 1 d . . . . .
C23 C 0.1144(3) 0.9637(5) 0.19653(15) 0.0246(8) Uani 1 1 d . . . . .
H23 H 0.185435 0.956061 0.213132 0.029 Uiso 1 1 calc R U . . .
C24 C 0.0496(4) 1.0977(5) 0.20918(18) 0.0331(10) Uani 1 1 d . . . . .
H24 H 0.075564 1.179789 0.234285 0.040 Uiso 1 1 calc R U . . .
C25 C -0.0530(4) 1.1097(6) 0.1847(2) 0.0371(11) Uani 1 1 d . . . . .
H25 H -0.098798 1.201288 0.192040 0.045 Uiso 1 1 calc R U . . .
C26 C -0.0879(4) 0.9852(6) 0.1492(2) 0.0388(11) Uani 1 1 d . . . . .
H26 H -0.158879 0.989309 0.132299 0.047 Uiso 1 1 calc R U . . .
C27 C -0.0203(3) 0.8571(5) 0.13847(17) 0.0285(9) Uani 1 1 d . . . . .
H27 H -0.045194 0.773449 0.113670 0.034 Uiso 1 1 calc R U . . .
O1 O -0.0122(4) 1.5090(5) 0.01333(18) 0.0489(10) Uani 0.5 1 d D . P A -1
O2 O 0.0977(5) 1.3119(6) -0.0102(2) 0.0489(10) Uani 0.5 1 d D . P A -1
C28 C 0.0415(4) 1.3591(5) 0.02329(18) 0.0489(10) Uani 0.5 1 d D . P A -1
C29 C 0.0127(7) 1.2942(9) 0.0762(2) 0.0489(10) Uani 0.5 1 d D . P A -1
H29A H 0.013156 1.170990 0.075777 0.073 Uiso 0.5 1 calc R U P A -1
H29B H -0.059502 1.334269 0.083324 0.073 Uiso 0.5 1 calc R U P A -1
H29C H 0.065599 1.334887 0.103927 0.073 Uiso 0.5 1 calc R U P A -1
C30 C 0.0108(5) 1.5858(6) -0.03885(19) 0.0489(10) Uani 0.5 1 d D . P A -1
H30A H -0.012338 1.510637 -0.068784 0.059 Uiso 0.5 1 calc R U P A -1
H30B H 0.088666 1.611522 -0.040164 0.059 Uiso 0.5 1 calc R U P A -1
C31 C -0.0557(6) 1.7434(6) -0.0399(3) 0.0489(10) Uani 0.5 1 d D . P A -1
H31A H -0.114799 1.729955 -0.016586 0.073 Uiso 0.5 1 calc R U P A -1
H31B H -0.085590 1.765064 -0.076214 0.073 Uiso 0.5 1 calc R U P A -1
H31C H -0.010003 1.838179 -0.027546 0.073 Uiso 0.5 1 calc R U P A -1



#------------------------------------------------------------------------------#
#                              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 C10 1.988(3) . ?
Pt1 N4 2.010(3) . ?
Pt1 N1 2.017(3) . ?
Pt1 Cl1 2.3874(9) . ?
N1 C1 1.343(5) . ?
N1 C4 1.366(4) . ?
N2 C3 1.335(5) . ?
N2 C4 1.336(5) . ?
N3 C22 1.398(5) . ?
N3 C11 1.399(5) . ?
N3 C7 1.427(4) . ?
N4 C27 1.341(5) . ?
N4 C23 1.345(5) . ?
C1 C2 1.364(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.451(5) . ?
C5 C6 1.393(5) . ?
C5 C10 1.404(5) . ?
C6 C7 1.386(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(5) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(5) . ?
C9 H9 0.9500 . ?
C11 C12 1.389(6) . ?
C11 C16 1.413(5) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.443(6) . ?
C17 C18 1.394(6) . ?
C17 C22 1.416(5) . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(6) . ?
C21 H21 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.360(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O1 C28 1.380(3) . ?
O1 C30 1.4999(4) . ?
O2 C28 1.196(3) . ?
C28 C29 1.5000(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.5000(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C10 Pt1 N4 95.38(13) . . ?
C10 Pt1 N1 81.19(13) . . ?
N4 Pt1 N1 176.29(12) . . ?
C10 Pt1 Cl1 177.26(11) . . ?
N4 Pt1 Cl1 87.17(9) . . ?
N1 Pt1 Cl1 96.24(9) . . ?
C1 N1 C4 118.1(3) . . ?
C1 N1 Pt1 126.6(2) . . ?
C4 N1 Pt1 115.2(2) . . ?
C3 N2 C4 116.9(3) . . ?
C22 N3 C11 108.8(3) . . ?
C22 N3 C7 126.3(3) . . ?
C11 N3 C7 124.9(3) . . ?
C27 N4 C23 118.1(3) . . ?
C27 N4 Pt1 121.4(3) . . ?
C23 N4 Pt1 120.5(3) . . ?
N1 C1 C2 120.9(4) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C1 C2 C3 117.6(4) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
N2 C3 C2 123.2(4) . . ?
N2 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
N2 C4 N1 123.3(3) . . ?
N2 C4 C5 122.4(3) . . ?
N1 C4 C5 114.3(3) . . ?
C6 C5 C10 122.5(3) . . ?
C6 C5 C4 122.5(3) . . ?
C10 C5 C4 114.9(3) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 N3 119.6(3) . . ?
C8 C7 N3 119.9(3) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 117.2(3) . . ?
C9 C10 Pt1 128.5(3) . . ?
C5 C10 Pt1 114.3(3) . . ?
C12 C11 N3 129.6(3) . . ?
C12 C11 C16 122.0(3) . . ?
N3 C11 C16 108.4(4) . . ?
C13 C12 C11 117.5(4) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 121.5(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 118.9(4) . . ?
C15 C16 C17 133.7(4) . . ?
C11 C16 C17 107.4(3) . . ?
C18 C17 C22 119.6(4) . . ?
C18 C17 C16 133.7(3) . . ?
C22 C17 C16 106.7(3) . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 117.5(4) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 H21 121.2 . . ?
C21 C22 N3 129.9(3) . . ?
C21 C22 C17 121.4(4) . . ?
N3 C22 C17 108.7(3) . . ?
N4 C23 C24 122.3(4) . . ?
N4 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 118.4(4) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N4 C27 C26 122.5(4) . . ?
N4 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C28 O1 C30 113.1(2) . . ?
O2 C28 O1 116.2(2) . . ?
O2 C28 C29 135.4(3) . . ?
O1 C28 C29 108.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 102.46(19) . . ?
O1 C30 H30A 111.3 . . ?
C31 C30 H30A 111.3 . . ?
O1 C30 H30B 111.3 . . ?
C31 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C4 N1 C1 C2 -0.7(6) . . . . ?
Pt1 N1 C1 C2 176.1(3) . . . . ?
N1 C1 C2 C3 0.1(7) . . . . ?
C4 N2 C3 C2 -1.0(7) . . . . ?
C1 C2 C3 N2 0.8(7) . . . . ?
C3 N2 C4 N1 0.3(6) . . . . ?
C3 N2 C4 C5 -178.5(4) . . . . ?
C1 N1 C4 N2 0.5(6) . . . . ?
Pt1 N1 C4 N2 -176.6(3) . . . . ?
C1 N1 C4 C5 179.4(3) . . . . ?
Pt1 N1 C4 C5 2.3(4) . . . . ?
N2 C4 C5 C6 -2.5(6) . . . . ?
N1 C4 C5 C6 178.6(4) . . . . ?
N2 C4 C5 C10 178.0(4) . . . . ?
N1 C4 C5 C10 -1.0(5) . . . . ?
C10 C5 C6 C7 -1.3(6) . . . . ?
C4 C5 C6 C7 179.2(4) . . . . ?
C5 C6 C7 C8 1.8(6) . . . . ?
C5 C6 C7 N3 -177.0(4) . . . . ?
C22 N3 C7 C6 -128.9(4) . . . . ?
C11 N3 C7 C6 50.7(5) . . . . ?
C22 N3 C7 C8 52.3(5) . . . . ?
C11 N3 C7 C8 -128.1(4) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
N3 C7 C8 C9 178.3(4) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C8 C9 C10 C5 1.9(6) . . . . ?
C8 C9 C10 Pt1 -178.3(3) . . . . ?
C6 C5 C10 C9 -0.5(6) . . . . ?
C4 C5 C10 C9 179.0(3) . . . . ?
C6 C5 C10 Pt1 179.6(3) . . . . ?
C4 C5 C10 Pt1 -0.8(4) . . . . ?
C22 N3 C11 C12 -175.8(4) . . . . ?
C7 N3 C11 C12 4.6(6) . . . . ?
C22 N3 C11 C16 0.7(4) . . . . ?
C7 N3 C11 C16 -178.9(3) . . . . ?
N3 C11 C12 C13 177.1(4) . . . . ?
C16 C11 C12 C13 1.1(6) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C13 C14 C15 C16 -1.9(6) . . . . ?
C14 C15 C16 C11 3.4(6) . . . . ?
C14 C15 C16 C17 -176.0(4) . . . . ?
C12 C11 C16 C15 -3.0(6) . . . . ?
N3 C11 C16 C15 -179.9(3) . . . . ?
C12 C11 C16 C17 176.5(3) . . . . ?
N3 C11 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 -2.0(8) . . . . ?
C11 C16 C17 C18 178.5(4) . . . . ?
C15 C16 C17 C22 179.2(4) . . . . ?
C11 C16 C17 C22 -0.2(4) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
C16 C17 C18 C19 -178.2(4) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C21 C22 N3 177.6(4) . . . . ?
C20 C21 C22 C17 -0.1(6) . . . . ?
C11 N3 C22 C21 -178.7(4) . . . . ?
C7 N3 C22 C21 0.9(6) . . . . ?
C11 N3 C22 C17 -0.9(4) . . . . ?
C7 N3 C22 C17 178.8(3) . . . . ?
C18 C17 C22 C21 -0.2(6) . . . . ?
C16 C17 C22 C21 178.7(3) . . . . ?
C18 C17 C22 N3 -178.3(3) . . . . ?
C16 C17 C22 N3 0.6(4) . . . . ?
C27 N4 C23 C24 0.1(6) . . . . ?
Pt1 N4 C23 C24 -177.3(3) . . . . ?
N4 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 1.2(7) . . . . ?
C24 C25 C26 C27 -1.3(7) . . . . ?
C23 N4 C27 C26 -0.1(6) . . . . ?
Pt1 N4 C27 C26 177.3(3) . . . . ?
C25 C26 C27 N4 0.8(7) . . . . ?
C30 O1 C28 O2 0.01(11) . . . . ?
C30 O1 C28 C29 179.99(16) . . . . ?
C28 O1 C30 C31 -179.98(14) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 3 (HM269D8)                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

####################################################################### 
# 
# 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_HM249
_database_code_depnum_ccdc_archive 'CCDC 2211427'
loop_
_audit_author_name
_audit_author_address
'Marie CORDIER'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2022-10-06 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 15 novembre 2021                                         #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H16 Cl N3 Pt'
_chemical_formula_sum            'C21 H16 Cl N3 Pt'
_chemical_formula_weight         540.91
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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'

_cell_length_a                   11.6802(10)
_cell_length_b                   7.3821(7)
_cell_length_c                   20.8746(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.571(3)
_cell_angle_gamma                90
_cell_volume                     1794.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9672
_cell_measurement_theta_min      2.7275
_cell_measurement_theta_max      27.4767
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0674352
_diffrn_orient_matrix_UB_21      -0.0263556
_diffrn_orient_matrix_UB_31      -0.0462016
_diffrn_orient_matrix_UB_12      0.0700546
_diffrn_orient_matrix_UB_22      0.1087437
_diffrn_orient_matrix_UB_32      0.0402180
_diffrn_orient_matrix_UB_13      0.0193291
_diffrn_orient_matrix_UB_23      -0.0256689
_diffrn_orient_matrix_UB_33      0.0357361


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

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1032
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    7.979
_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  0.338
_exptl_absorpt_correction_T_max  0.572

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0415
_diffrn_reflns_av_r_equivalents  0.0591
_diffrn_reflns_number            18884
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.749
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             4075
_reflns_number_gt                3545
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_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. 2021)'

#------------------------------------------------------------------------------#
#                            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)+(0.0287P)²+1.9800P] 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         4075
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.165

#------------------------------------------------------------------------------#
#               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
C1 C 0.5484(3) 0.1269(5) 0.61743(18) 0.0214(7) Uani 1 1 d . . . . .
H1 H 0.617841 0.106243 0.643245 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4449(3) 0.0906(5) 0.64164(18) 0.0239(8) Uani 1 1 d . . . . .
H2 H 0.441238 0.044738 0.683946 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3466(3) 0.1231(5) 0.60237(19) 0.0255(8) Uani 1 1 d . . . . .
H3 H 0.274420 0.099711 0.618657 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4509(3) 0.2166(4) 0.52171(18) 0.0167(7) Uani 1 1 d . . . . .
C5 C 0.4651(3) 0.2844(4) 0.45681(18) 0.0187(7) Uani 1 1 d . . . . .
C6 C 0.5794(3) 0.3203(4) 0.44324(17) 0.0158(6) Uani 1 1 d . . . . .
C7 C 0.5950(3) 0.3875(5) 0.38199(18) 0.0218(7) Uani 1 1 d . . . . .
H7 H 0.670225 0.415070 0.370676 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5018(3) 0.4144(5) 0.33746(18) 0.0218(7) Uani 1 1 d . . . . .
H8 H 0.514941 0.464623 0.296778 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3892(3) 0.3704(5) 0.35022(17) 0.0199(7) Uani 1 1 d . . . . .
C10 C 0.3722(3) 0.3055(5) 0.41126(18) 0.0197(7) Uani 1 1 d . . . . .
H10 H 0.296922 0.275336 0.421942 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2912(3) 0.3935(5) 0.30128(17) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.2739(3) 0.5551(5) 0.26714(18) 0.0243(8) Uani 1 1 d . . . . .
H12 H 0.327254 0.651599 0.274146 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1799(3) 0.5760(6) 0.22328(19) 0.0298(9) Uani 1 1 d . . . . .
H13 H 0.168256 0.687856 0.201233 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1021(3) 0.4354(6) 0.21098(19) 0.0295(9) Uani 1 1 d . . . . .
H14 H 0.038015 0.450155 0.180467 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1194(4) 0.2749(6) 0.2436(2) 0.0309(10) Uani 1 1 d . . . . .
H15 H 0.066918 0.177819 0.235282 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2127(4) 0.2528(5) 0.2887(2) 0.0273(9) Uani 1 1 d . . . . .
H16 H 0.223150 0.141155 0.311035 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9111(3) 0.1996(5) 0.45262(18) 0.0183(7) Uani 1 1 d . . . . .
H17 H 0.900129 0.077010 0.464590 0.022 Uiso 1 1 calc R U . . .
C18 C 1.0056(4) 0.2430(5) 0.4213(2) 0.0285(10) Uani 1 1 d . . . . .
H18 H 1.058968 0.151643 0.411812 0.034 Uiso 1 1 calc R U . . .
C19 C 1.0233(3) 0.4218(5) 0.40347(19) 0.0255(8) Uani 1 1 d . . . . .
H19 H 1.088152 0.454712 0.381340 0.031 Uiso 1 1 calc R U . . .
C20 C 0.9439(3) 0.5498(5) 0.41885(18) 0.0239(8) Uani 1 1 d . . . . .
H20 H 0.953868 0.673313 0.407742 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8495(3) 0.4975(5) 0.45056(17) 0.0204(7) Uani 1 1 d . . . . .
H21 H 0.795020 0.586328 0.460901 0.024 Uiso 1 1 calc R U . . .
Cl1 Cl 0.82397(7) 0.15958(12) 0.60324(4) 0.02361(19) Uani 1 1 d . . . . .
N1 N 0.5520(2) 0.1913(4) 0.55772(14) 0.0155(6) Uani 1 1 d . . . . .
N2 N 0.3482(3) 0.1855(4) 0.54284(15) 0.0204(6) Uani 1 1 d . . . . .
N3 N 0.8331(2) 0.3230(4) 0.46712(14) 0.0174(6) Uani 1 1 d . . . . .
Pt1 Pt 0.69517(2) 0.25482(2) 0.51460(2) 0.01633(7) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              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
C1 N1 1.338(5) . ?
C1 C2 1.373(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.327(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.331(5) . ?
C4 N1 1.361(5) . ?
C4 C5 1.466(5) . ?
C5 C10 1.393(5) . ?
C5 C6 1.412(5) . ?
C6 C7 1.397(5) . ?
C6 Pt1 1.990(3) . ?
C7 C8 1.388(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 C11 1.482(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(5) . ?
C11 C16 1.396(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N3 1.340(5) . ?
C17 C18 1.365(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 N3 1.351(4) . ?
C21 H21 0.9500 . ?
Cl1 Pt1 2.3952(9) . ?
N1 Pt1 2.017(3) . ?
N3 Pt1 2.021(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.4(3) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 C2 C3 117.6(3) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
N2 C3 C2 123.0(3) . . ?
N2 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
N2 C4 N1 123.9(3) . . ?
N2 C4 C5 122.4(3) . . ?
N1 C4 C5 113.6(3) . . ?
C10 C5 C6 122.7(3) . . ?
C10 C5 C4 122.0(3) . . ?
C6 C5 C4 115.3(3) . . ?
C7 C6 C5 116.4(3) . . ?
C7 C6 Pt1 129.9(3) . . ?
C5 C6 Pt1 113.7(3) . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C11 120.8(3) . . ?
C8 C9 C11 121.8(3) . . ?
C9 C10 C5 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
C12 C11 C16 118.3(4) . . ?
C12 C11 C9 121.5(3) . . ?
C16 C11 C9 120.2(3) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
N3 C17 C18 122.6(3) . . ?
N3 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N3 C21 C20 121.5(3) . . ?
N3 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C1 N1 C4 118.2(3) . . ?
C1 N1 Pt1 126.0(2) . . ?
C4 N1 Pt1 115.8(2) . . ?
C3 N2 C4 116.8(3) . . ?
C17 N3 C21 118.6(3) . . ?
C17 N3 Pt1 121.6(3) . . ?
C21 N3 Pt1 119.8(2) . . ?
C6 Pt1 N1 81.51(13) . . ?
C6 Pt1 N3 95.33(13) . . ?
N1 Pt1 N3 176.84(11) . . ?
C6 Pt1 Cl1 175.57(10) . . ?
N1 Pt1 Cl1 94.54(9) . . ?
N3 Pt1 Cl1 88.62(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
N1 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 N2 0.6(6) . . . . ?
N2 C4 C5 C10 -5.7(5) . . . . ?
N1 C4 C5 C10 175.0(3) . . . . ?
N2 C4 C5 C6 176.4(3) . . . . ?
N1 C4 C5 C6 -2.9(4) . . . . ?
C10 C5 C6 C7 3.1(5) . . . . ?
C4 C5 C6 C7 -179.1(3) . . . . ?
C10 C5 C6 Pt1 -174.2(3) . . . . ?
C4 C5 C6 Pt1 3.6(4) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
Pt1 C6 C7 C8 176.0(3) . . . . ?
C6 C7 C8 C9 -2.4(5) . . . . ?
C7 C8 C9 C10 3.0(5) . . . . ?
C7 C8 C9 C11 -177.6(3) . . . . ?
C8 C9 C10 C5 -0.7(5) . . . . ?
C11 C9 C10 C5 180.0(3) . . . . ?
C6 C5 C10 C9 -2.4(5) . . . . ?
C4 C5 C10 C9 179.9(3) . . . . ?
C10 C9 C11 C12 129.9(4) . . . . ?
C8 C9 C11 C12 -49.4(5) . . . . ?
C10 C9 C11 C16 -49.5(5) . . . . ?
C8 C9 C11 C16 131.2(4) . . . . ?
C16 C11 C12 C13 1.6(5) . . . . ?
C9 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 C11 -0.4(7) . . . . ?
C12 C11 C16 C15 -0.6(6) . . . . ?
C9 C11 C16 C15 178.8(4) . . . . ?
N3 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C19 C20 C21 N3 0.2(6) . . . . ?
C2 C1 N1 C4 -1.0(5) . . . . ?
C2 C1 N1 Pt1 179.3(2) . . . . ?
N2 C4 N1 C1 1.7(5) . . . . ?
C5 C4 N1 C1 -179.0(3) . . . . ?
N2 C4 N1 Pt1 -178.5(3) . . . . ?
C5 C4 N1 Pt1 0.8(4) . . . . ?
C2 C3 N2 C4 0.0(5) . . . . ?
N1 C4 N2 C3 -1.2(5) . . . . ?
C5 C4 N2 C3 179.6(3) . . . . ?
C18 C17 N3 C21 -0.6(6) . . . . ?
C18 C17 N3 Pt1 -179.1(3) . . . . ?
C20 C21 N3 C17 0.5(5) . . . . ?
C20 C21 N3 Pt1 179.0(3) . . . . ?

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

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



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

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



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

#...............................................................................
# .FCF SHELXL file: job.fcf
#...............................................................................

