# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_jk1006
_database_code_depnum_ccdc_archive 'CCDC 2350091'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C25 H36 Cl Ga N4 O P Pt, C0.90 H2.71 Cl3.10 Ga, C H2 Cl2'
_chemical_formula_sum            'C26.90 H40.71 Cl6.10 Ga2 N4 O P Pt'
_exptl_crystal_recrystallization_method dichloromethane/pentane
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1017.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

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

_cell_length_a                   8.30726(14)
_cell_length_b                   15.06540(19)
_cell_length_c                   15.9963(2)
_cell_angle_alpha                70.9877(12)
_cell_angle_beta                 84.8936(13)
_cell_angle_gamma                79.8892(12)
_cell_volume                     1862.28(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43199
_cell_measurement_theta_min      5.8290
_cell_measurement_theta_max      72.0650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    13.224
_shelx_estimated_absorpt_T_min   0.295
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_T_max  0.8249
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023).
Empirical absorption correction using spherical harmonics,
frame scaling and detector area scaling, implemented in
SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57844
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.924
_diffrn_reflns_theta_max         72.397
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7196
_reflns_number_gt                6645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_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)+(0.0571P)²+2.8191P] 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         7196
_refine_ls_number_parameters     427
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.44347(2) 0.22350(2) 0.29108(2) 0.02923(8) Uani 1 1 d . . . . .
Ga1 Ga 0.38984(6) 0.20221(3) 0.15288(3) 0.02387(12) Uani 1 1 d . . . . .
Cl1 Cl 0.60242(12) 0.20929(6) 0.05064(6) 0.0284(2) Uani 1 1 d . . . . .
O1 O 0.5855(4) 0.3795(2) 0.33325(19) 0.0293(6) Uani 1 1 d . . . . .
N2 N 0.2006(4) 0.2324(2) 0.0562(2) 0.0250(7) Uani 1 1 d . . . . .
N3 N 0.3636(4) 0.0645(2) 0.1480(2) 0.0267(7) Uani 1 1 d . . . . .
N11 N 0.3235(4) 0.3596(2) 0.0994(2) 0.0210(6) Uani 1 1 d . . . . .
N12 N 0.4547(4) 0.3677(2) 0.2175(2) 0.0234(7) Uani 1 1 d . . . . .
C1 C 0.4087(9) 0.0872(3) 0.3680(3) 0.0556(17) Uani 1 1 d . . . . .
H1A H 0.382033 0.085910 0.429261 0.083 Uiso 1 1 calc R U . . .
H1B H 0.509004 0.042581 0.366007 0.083 Uiso 1 1 calc R U . . .
H1C H 0.318549 0.068861 0.344988 0.083 Uiso 1 1 calc R U . . .
C11 C 0.1965(5) 0.3269(3) -0.0124(3) 0.0255(8) Uani 1 1 d . . . . .
H11A H 0.084792 0.349773 -0.035340 0.031 Uiso 1 1 calc R U . . .
H11B H 0.272326 0.321010 -0.062380 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2450(5) 0.3980(3) 0.0249(3) 0.0227(8) Uani 1 1 d . . . . .
C13 C 0.2192(5) 0.4966(3) -0.0183(3) 0.0247(8) Uani 1 1 d . . . . .
H13 H 0.158306 0.523086 -0.070669 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2838(5) 0.5536(3) 0.0169(3) 0.0251(8) Uani 1 1 d . . . . .
H14 H 0.271259 0.620213 -0.012070 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3694(5) 0.5132(3) 0.0964(3) 0.0223(7) Uani 1 1 d . . . . .
C16 C 0.4413(5) 0.5657(3) 0.1385(3) 0.0261(8) Uani 1 1 d . . . . .
H16 H 0.437171 0.632423 0.112249 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5161(5) 0.5197(3) 0.2165(3) 0.0258(8) Uani 1 1 d . . . . .
H17 H 0.566650 0.553391 0.245016 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5174(5) 0.4205(3) 0.2546(3) 0.0238(8) Uani 1 1 d . . . . .
C19 C 0.3820(5) 0.4148(3) 0.1374(2) 0.0218(7) Uani 1 1 d . . . . .
C21 C 0.0444(6) 0.2296(3) 0.1097(3) 0.0339(10) Uani 1 1 d . . . . .
H21A H 0.048295 0.167536 0.155642 0.051 Uiso 1 1 calc R U . . .
H21B H -0.046921 0.239584 0.071223 0.051 Uiso 1 1 calc R U . . .
H21C H 0.029123 0.279736 0.137520 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2263(6) 0.1566(3) 0.0140(3) 0.0314(9) Uani 1 1 d . . . . .
H31A H 0.305008 0.172551 -0.036898 0.038 Uiso 1 1 calc R U . . .
H31B H 0.121416 0.152899 -0.008706 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2905(5) 0.0619(3) 0.0783(3) 0.0275(8) Uani 1 1 d . . . . .
C33 C 0.2842(6) -0.0233(3) 0.0638(3) 0.0359(10) Uani 1 1 d . . . . .
H33 H 0.231423 -0.024229 0.013871 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3562(7) -0.1068(3) 0.1236(4) 0.0408(11) Uani 1 1 d . . . . .
H34 H 0.355047 -0.165921 0.114464 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4293(6) -0.1043(3) 0.1963(3) 0.0394(11) Uani 1 1 d . . . . .
H35 H 0.476207 -0.161351 0.238891 0.047 Uiso 1 1 calc R U . . .
C36 C 0.4333(6) -0.0167(3) 0.2060(3) 0.0360(10) Uani 1 1 d . . . . .
H36 H 0.486698 -0.014105 0.255076 0.043 Uiso 1 1 calc R U . . .
P1 P 0.56360(14) 0.26591(7) 0.39095(7) 0.0286(2) Uani 1 1 d D U . . .
C41 C 0.4528(6) 0.2868(3) 0.4905(3) 0.0391(10) Uani 1 1 d D U . . .
C42 C 0.2989(14) 0.3579(11) 0.4532(8) 0.052(3) Uani 0.51(2) 1 d D U P A 1
H42A H 0.328617 0.421398 0.425267 0.078 Uiso 0.51(2) 1 calc R U P A 1
H42B H 0.218128 0.359391 0.501474 0.078 Uiso 0.51(2) 1 calc R U P A 1
H42C H 0.252190 0.338115 0.409250 0.078 Uiso 0.51(2) 1 calc R U P A 1
C43 C 0.5455(17) 0.3268(13) 0.5445(9) 0.050(3) Uani 0.51(2) 1 d D U P A 1
H43A H 0.635707 0.278366 0.573645 0.074 Uiso 0.51(2) 1 calc R U P A 1
H43B H 0.470967 0.344917 0.589259 0.074 Uiso 0.51(2) 1 calc R U P A 1
H43C H 0.589294 0.382760 0.505207 0.074 Uiso 0.51(2) 1 calc R U P A 1
C44 C 0.391(2) 0.1945(7) 0.5499(8) 0.053(3) Uani 0.51(2) 1 d D U P A 1
H44A H 0.322554 0.173495 0.515567 0.079 Uiso 0.51(2) 1 calc R U P A 1
H44B H 0.327061 0.206880 0.600499 0.079 Uiso 0.51(2) 1 calc R U P A 1
H44C H 0.485116 0.144886 0.571198 0.079 Uiso 0.51(2) 1 calc R U P A 1
C45 C 0.2752(9) 0.3209(12) 0.4649(9) 0.049(3) Uani 0.49(2) 1 d D U P A 2
H45A H 0.268131 0.378391 0.413264 0.073 Uiso 0.49(2) 1 calc R U P A 2
H45B H 0.210326 0.335298 0.514511 0.073 Uiso 0.49(2) 1 calc R U P A 2
H45C H 0.232597 0.271158 0.450582 0.073 Uiso 0.49(2) 1 calc R U P A 2
C46 C 0.5127(18) 0.3646(10) 0.5176(9) 0.044(3) Uani 0.49(2) 1 d D U P A 2
H46A H 0.627386 0.344283 0.534168 0.066 Uiso 0.49(2) 1 calc R U P A 2
H46B H 0.445752 0.375177 0.568149 0.066 Uiso 0.49(2) 1 calc R U P A 2
H46C H 0.503111 0.423838 0.467797 0.066 Uiso 0.49(2) 1 calc R U P A 2
C47 C 0.472(2) 0.1929(6) 0.5674(6) 0.052(3) Uani 0.49(2) 1 d D U P A 2
H47A H 0.445407 0.142184 0.547902 0.078 Uiso 0.49(2) 1 calc R U P A 2
H47B H 0.398782 0.199949 0.616996 0.078 Uiso 0.49(2) 1 calc R U P A 2
H47C H 0.585824 0.176693 0.586451 0.078 Uiso 0.49(2) 1 calc R U P A 2
C51 C 0.7827(6) 0.2143(3) 0.4067(3) 0.0414(11) Uani 1 1 d D . . . .
C52 C 0.8581(9) 0.2240(6) 0.3133(4) 0.079(2) Uani 1 1 d D . . . .
H52A H 0.810962 0.183794 0.287847 0.118 Uiso 1 1 calc R U . . .
H52B H 0.976784 0.204095 0.316875 0.118 Uiso 1 1 calc R U . . .
H52C H 0.834603 0.290466 0.275837 0.118 Uiso 1 1 calc R U . . .
C53 C 0.7972(9) 0.1086(3) 0.4611(5) 0.0671(19) Uani 1 1 d D . . . .
H53A H 0.751979 0.102247 0.521122 0.101 Uiso 1 1 calc R U . . .
H53B H 0.912639 0.079564 0.463936 0.101 Uiso 1 1 calc R U . . .
H53C H 0.736282 0.076473 0.433018 0.101 Uiso 1 1 calc R U . . .
C54 C 0.8783(7) 0.2661(4) 0.4484(5) 0.0585(16) Uani 1 1 d D . . . .
H54A H 0.866146 0.333606 0.413392 0.088 Uiso 1 1 calc R U . . .
H54B H 0.994347 0.238367 0.449727 0.088 Uiso 1 1 calc R U . . .
H54C H 0.835854 0.259651 0.508936 0.088 Uiso 1 1 calc R U . . .
Ga2 Ga 1.00896(7) 0.37718(4) 0.74644(4) 0.03193(13) Uani 1 1 d D . . . .
Cl2 Cl 1.00394(14) 0.51052(7) 0.77596(7) 0.0354(2) Uani 1 1 d D . . . .
Cl3 Cl 1.26874(14) 0.30833(8) 0.75155(9) 0.0405(3) Uani 1 1 d D . . . .
Cl4 Cl 0.89752(13) 0.27871(7) 0.86337(7) 0.0337(2) Uani 1 1 d D . . . .
C2 C 0.9035(7) 0.3914(4) 0.6360(4) 0.03193(13) Uani 0.903(5) 1 d . . P B 1
H2A H 0.791796 0.425590 0.636503 0.048 Uiso 0.903(5) 1 calc R U P B 1
H2B H 0.900227 0.328441 0.631463 0.048 Uiso 0.903(5) 1 calc R U P B 1
H2C H 0.966238 0.427259 0.585232 0.048 Uiso 0.903(5) 1 calc R U P B 1
Cl5 Cl 0.9166(15) 0.3692(9) 0.6252(5) 0.03193(13) Uani 0.097(5) 1 d D . P B 2
Cl6 Cl 0.15111(19) -0.00647(11) 0.83209(10) 0.0586(4) Uani 1 1 d D U . . .
C3 C 0.0549(7) 0.0989(4) 0.7576(3) 0.0528(13) Uani 1 1 d D U . . .
H3AA H -0.033261 0.130367 0.788905 0.063 Uiso 0.81(2) 1 calc R U P C 1
H3AB H 0.135245 0.142887 0.732193 0.063 Uiso 0.81(2) 1 calc R U P C 1
H3BC H -0.058553 0.114150 0.779294 0.063 Uiso 0.19(2) 1 calc R U P C 2
H3BD H 0.113791 0.151721 0.754409 0.063 Uiso 0.19(2) 1 calc R U P C 2
Cl7 Cl -0.0274(12) 0.0730(4) 0.6727(5) 0.100(2) Uani 0.81(2) 1 d D U P C 1
Cl8 Cl 0.051(5) 0.0891(15) 0.6517(8) 0.102(5) Uani 0.19(2) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.076(5) . ?
Pt1 N12 2.120(3) . ?
Pt1 P1 2.2649(10) . ?
Pt1 Ga1 2.4239(5) . ?
Ga1 N3 2.150(3) . ?
Ga1 N2 2.189(3) . ?
Ga1 N11 2.227(3) . ?
Ga1 Cl1 2.2898(11) . ?
O1 C18 1.335(5) . ?
O1 P1 1.693(3) . ?
N2 C31 1.483(5) . ?
N2 C11 1.485(5) . ?
N2 C21 1.488(6) . ?
N3 C32 1.331(5) . ?
N3 C36 1.342(6) . ?
N11 C12 1.319(5) . ?
N11 C19 1.349(5) . ?
N12 C18 1.328(5) . ?
N12 C19 1.381(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C12 1.509(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.406(5) . ?
C13 C14 1.369(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.414(5) . ?
C14 H14 0.9500 . ?
C15 C19 1.401(5) . ?
C15 C16 1.421(5) . ?
C16 C17 1.360(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(5) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.500(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.387(6) . ?
C33 C34 1.382(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
P1 C51 1.854(5) . ?
P1 C41 1.856(4) . ?
C41 C45 1.521(7) . ?
C41 C43 1.523(6) . ?
C41 C47 1.537(6) . ?
C41 C42 1.542(7) . ?
C41 C46 1.545(6) . ?
C41 C44 1.549(6) . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 C54 1.530(5) . ?
C51 C53 1.535(5) . ?
C51 C52 1.539(6) . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Ga2 C2 1.974(6) . ?
Ga2 Cl5 2.194(4) . ?
Ga2 Cl2 2.2011(11) . ?
Ga2 Cl4 2.2187(12) . ?
Ga2 Cl3 2.2203(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cl6 C3 1.753(4) . ?
C3 Cl8 1.751(5) . ?
C3 Cl7 1.751(4) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 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
C1 Pt1 N12 174.0(2) . . ?
C1 Pt1 P1 99.44(15) . . ?
N12 Pt1 P1 80.58(9) . . ?
C1 Pt1 Ga1 94.53(14) . . ?
N12 Pt1 Ga1 86.93(9) . . ?
P1 Pt1 Ga1 160.48(3) . . ?
N3 Ga1 N2 75.86(13) . . ?
N3 Ga1 N11 148.50(13) . . ?
N2 Ga1 N11 72.79(12) . . ?
N3 Ga1 Cl1 90.06(10) . . ?
N2 Ga1 Cl1 94.54(10) . . ?
N11 Ga1 Cl1 89.36(9) . . ?
N3 Ga1 Pt1 120.64(9) . . ?
N2 Ga1 Pt1 142.87(9) . . ?
N11 Ga1 Pt1 87.31(8) . . ?
Cl1 Ga1 Pt1 116.75(3) . . ?
C18 O1 P1 119.2(2) . . ?
C31 N2 C11 110.1(3) . . ?
C31 N2 C21 110.2(3) . . ?
C11 N2 C21 109.6(3) . . ?
C31 N2 Ga1 109.1(3) . . ?
C11 N2 Ga1 113.2(2) . . ?
C21 N2 Ga1 104.4(3) . . ?
C32 N3 C36 119.7(4) . . ?
C32 N3 Ga1 117.1(3) . . ?
C36 N3 Ga1 122.7(3) . . ?
C12 N11 C19 120.4(3) . . ?
C12 N11 Ga1 119.6(2) . . ?
C19 N11 Ga1 119.4(3) . . ?
C18 N12 C19 116.4(3) . . ?
C18 N12 Pt1 118.8(3) . . ?
C19 N12 Pt1 124.3(2) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C11 C12 111.0(3) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 C13 122.2(3) . . ?
N11 C12 C11 114.2(3) . . ?
C13 C12 C11 123.4(4) . . ?
C14 C13 C12 118.3(4) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C19 C15 C14 117.7(3) . . ?
C19 C15 C16 117.7(4) . . ?
C14 C15 C16 124.5(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N12 C18 O1 119.3(3) . . ?
N12 C18 C17 124.3(4) . . ?
O1 C18 C17 116.4(3) . . ?
N11 C19 N12 115.6(3) . . ?
N11 C19 C15 121.1(3) . . ?
N12 C19 C15 123.3(3) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 111.2(3) . . ?
N2 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N2 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N3 C32 C33 121.5(4) . . ?
N3 C32 C31 115.9(3) . . ?
C33 C32 C31 122.5(4) . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 118.4(4) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
N3 C36 C35 121.8(4) . . ?
N3 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
O1 P1 C51 98.83(18) . . ?
O1 P1 C41 98.60(17) . . ?
C51 P1 C41 114.6(2) . . ?
O1 P1 Pt1 101.48(10) . . ?
C51 P1 Pt1 114.16(15) . . ?
C41 P1 Pt1 122.92(14) . . ?
C45 C41 C47 111.7(7) . . ?
C43 C41 C42 109.9(7) . . ?
C45 C41 C46 108.0(7) . . ?
C47 C41 C46 109.8(7) . . ?
C43 C41 C44 110.6(7) . . ?
C42 C41 C44 106.2(7) . . ?
C45 C41 P1 105.5(5) . . ?
C43 C41 P1 116.0(5) . . ?
C47 C41 P1 108.7(5) . . ?
C42 C41 P1 103.8(5) . . ?
C46 C41 P1 113.2(5) . . ?
C44 C41 P1 109.7(5) . . ?
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 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C54 C51 C53 110.7(4) . . ?
C54 C51 C52 107.2(5) . . ?
C53 C51 C52 109.3(5) . . ?
C54 C51 P1 114.4(4) . . ?
C53 C51 P1 109.4(4) . . ?
C52 C51 P1 105.7(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C2 Ga2 Cl2 114.92(19) . . ?
Cl5 Ga2 Cl2 124.1(3) . . ?
C2 Ga2 Cl4 111.91(18) . . ?
Cl5 Ga2 Cl4 109.5(3) . . ?
Cl2 Ga2 Cl4 106.95(4) . . ?
C2 Ga2 Cl3 113.66(19) . . ?
Cl5 Ga2 Cl3 105.7(3) . . ?
Cl2 Ga2 Cl3 106.43(5) . . ?
Cl4 Ga2 Cl3 101.93(5) . . ?
Ga2 C2 H2A 109.5 . . ?
Ga2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Ga2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Cl8 C3 Cl6 111.5(7) . . ?
Cl7 C3 Cl6 109.6(3) . . ?
Cl7 C3 H3AA 109.8 . . ?
Cl6 C3 H3AA 109.8 . . ?
Cl7 C3 H3AB 109.8 . . ?
Cl6 C3 H3AB 109.8 . . ?
H3AA C3 H3AB 108.2 . . ?
Cl8 C3 H3BC 109.3 . . ?
Cl6 C3 H3BC 109.3 . . ?
Cl8 C3 H3BD 109.3 . . ?
Cl6 C3 H3BD 109.3 . . ?
H3BC C3 H3BD 108.0 . . ?

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
C31 N2 C11 C12 -154.9(3) . . . . ?
C21 N2 C11 C12 83.6(4) . . . . ?
Ga1 N2 C11 C12 -32.5(4) . . . . ?
C19 N11 C12 C13 0.3(6) . . . . ?
Ga1 N11 C12 C13 -171.3(3) . . . . ?
C19 N11 C12 C11 176.3(3) . . . . ?
Ga1 N11 C12 C11 4.8(5) . . . . ?
N2 C11 C12 N11 18.1(5) . . . . ?
N2 C11 C12 C13 -166.0(4) . . . . ?
N11 C12 C13 C14 2.6(6) . . . . ?
C11 C12 C13 C14 -173.0(4) . . . . ?
C12 C13 C14 C15 -2.1(6) . . . . ?
C13 C14 C15 C19 -1.1(6) . . . . ?
C13 C14 C15 C16 179.9(4) . . . . ?
C19 C15 C16 C17 -1.2(6) . . . . ?
C14 C15 C16 C17 177.8(4) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C19 N12 C18 O1 178.2(4) . . . . ?
Pt1 N12 C18 O1 6.3(5) . . . . ?
C19 N12 C18 C17 -1.1(6) . . . . ?
Pt1 N12 C18 C17 -173.0(3) . . . . ?
P1 O1 C18 N12 -9.6(5) . . . . ?
P1 O1 C18 C17 169.7(3) . . . . ?
C16 C17 C18 N12 2.4(6) . . . . ?
C16 C17 C18 O1 -176.9(4) . . . . ?
C12 N11 C19 N12 176.8(4) . . . . ?
Ga1 N11 C19 N12 -11.6(5) . . . . ?
C12 N11 C19 C15 -3.7(6) . . . . ?
Ga1 N11 C19 C15 167.9(3) . . . . ?
C18 N12 C19 N11 178.0(4) . . . . ?
Pt1 N12 C19 N11 -10.6(5) . . . . ?
C18 N12 C19 C15 -1.5(6) . . . . ?
Pt1 N12 C19 C15 169.9(3) . . . . ?
C14 C15 C19 N11 4.1(6) . . . . ?
C16 C15 C19 N11 -176.9(4) . . . . ?
C14 C15 C19 N12 -176.4(4) . . . . ?
C16 C15 C19 N12 2.6(6) . . . . ?
C11 N2 C31 C32 159.5(4) . . . . ?
C21 N2 C31 C32 -79.4(4) . . . . ?
Ga1 N2 C31 C32 34.7(4) . . . . ?
C36 N3 C32 C33 0.1(7) . . . . ?
Ga1 N3 C32 C33 172.6(4) . . . . ?
C36 N3 C32 C31 -176.0(4) . . . . ?
Ga1 N3 C32 C31 -3.5(5) . . . . ?
N2 C31 C32 N3 -21.6(6) . . . . ?
N2 C31 C32 C33 162.4(4) . . . . ?
N3 C32 C33 C34 -0.2(7) . . . . ?
C31 C32 C33 C34 175.6(5) . . . . ?
C32 C33 C34 C35 1.1(8) . . . . ?
C33 C34 C35 C36 -2.0(8) . . . . ?
C32 N3 C36 C35 -1.0(7) . . . . ?
Ga1 N3 C36 C35 -173.1(4) . . . . ?
C34 C35 C36 N3 2.0(8) . . . . ?
C18 O1 P1 C51 124.6(3) . . . . ?
C18 O1 P1 C41 -118.7(3) . . . . ?
C18 O1 P1 Pt1 7.6(3) . . . . ?
O1 P1 C41 C45 80.7(7) . . . . ?
C51 P1 C41 C45 -175.4(7) . . . . ?
Pt1 P1 C41 C45 -29.1(8) . . . . ?
O1 P1 C41 C43 -62.9(9) . . . . ?
C51 P1 C41 C43 41.0(9) . . . . ?
Pt1 P1 C41 C43 -172.6(9) . . . . ?
O1 P1 C41 C47 -159.4(9) . . . . ?
C51 P1 C41 C47 -55.5(9) . . . . ?
Pt1 P1 C41 C47 90.8(9) . . . . ?
O1 P1 C41 C42 57.8(8) . . . . ?
C51 P1 C41 C42 161.7(7) . . . . ?
Pt1 P1 C41 C42 -52.0(8) . . . . ?
O1 P1 C41 C46 -37.2(8) . . . . ?
C51 P1 C41 C46 66.7(8) . . . . ?
Pt1 P1 C41 C46 -146.9(7) . . . . ?
O1 P1 C41 C44 170.9(8) . . . . ?
C51 P1 C41 C44 -85.2(8) . . . . ?
Pt1 P1 C41 C44 61.1(8) . . . . ?
O1 P1 C51 C54 53.8(4) . . . . ?
C41 P1 C51 C54 -49.9(4) . . . . ?
Pt1 P1 C51 C54 160.7(3) . . . . ?
O1 P1 C51 C53 178.6(4) . . . . ?
C41 P1 C51 C53 74.8(4) . . . . ?
Pt1 P1 C51 C53 -74.5(4) . . . . ?
O1 P1 C51 C52 -63.8(4) . . . . ?
C41 P1 C51 C52 -167.6(4) . . . . ?
Pt1 P1 C51 C52 43.1(4) . . . . ?

_refine_diff_density_max         1.203
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.132



####################################################################### 
# 
# 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_rjk1606a
_database_code_depnum_ccdc_archive 'CCDC 2350092'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT971_rjk1606a            
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Pt1             3.77 eA-3  
RESPONSE: There is residual electron density close to heavy 
atoms of In and Pt probably because of Fourier truncation ripples. 
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C25 H36 Cl In N4 O P Pt, C H3 Cl3 In, C H2 Cl2'
_chemical_formula_sum            'C27 H41 Cl6 In2 N4 O P Pt'
_exptl_crystal_recrystallization_method dichloromethane/pentane
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark yellow'
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1106.04

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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'

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

_cell_length_a                   8.88651(18)
_cell_length_b                   12.2296(2)
_cell_length_c                   35.1991(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.5845(18)
_cell_angle_gamma                90
_cell_volume                     3817.89(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28357
_cell_measurement_theta_min      0.518
_cell_measurement_theta_max      29.0460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    5.342
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39366
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         28.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9748
_reflns_number_gt                8077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_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)+(0.0386P)²+23.9966P] 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         9748
_refine_ls_number_parameters     398
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.88028(3) 0.81582(2) 0.34804(2) 0.01496(7) Uani 1 1 d . . . . .
In1 In 0.79708(5) 0.84529(4) 0.41620(2) 0.01418(10) Uani 1 1 d . . . . .
Cl1 Cl 0.89550(18) 1.00556(14) 0.45239(4) 0.0192(3) Uani 1 1 d . . . . .
P1 P 1.00379(19) 0.80402(15) 0.29472(5) 0.0166(3) Uani 1 1 d . . . . .
O1 O 1.1585(5) 0.7323(4) 0.30904(13) 0.0203(10) Uani 1 1 d . . . . .
N2 N 0.7676(6) 0.7518(5) 0.47455(15) 0.0144(11) Uani 1 1 d . . . . .
N3 N 0.5521(6) 0.8764(5) 0.43624(15) 0.0153(11) Uani 1 1 d . . . . .
N11 N 1.0118(6) 0.7280(5) 0.43372(15) 0.0151(11) Uani 1 1 d . . . . .
N12 N 1.0799(6) 0.7299(5) 0.37057(15) 0.0160(11) Uani 1 1 d . . . . .
C1 C 0.6849(8) 0.8925(7) 0.32633(19) 0.0241(16) Uani 1 1 d . . . . .
H1A H 0.693975 0.909134 0.299340 0.036 Uiso 1 1 calc R U . . .
H1B H 0.670113 0.960464 0.340350 0.036 Uiso 1 1 calc R U . . .
H1C H 0.598469 0.843974 0.329064 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9153(7) 0.7372(6) 0.49561(17) 0.0170(13) Uani 1 1 d . . . . .
H11A H 0.904981 0.684639 0.516677 0.020 Uiso 1 1 calc R U . . .
H11B H 0.949234 0.807971 0.506805 0.020 Uiso 1 1 calc R U . . .
C12 C 1.0313(7) 0.6956(5) 0.46970(18) 0.0150(12) Uani 1 1 d . . . . .
C13 C 1.1526(7) 0.6305(6) 0.48294(18) 0.0182(14) Uani 1 1 d . . . . .
H13 H 1.161911 0.606530 0.508648 0.022 Uiso 1 1 calc R U . . .
C14 C 1.2589(7) 0.6018(6) 0.45762(19) 0.0191(14) Uani 1 1 d . . . . .
H14 H 1.344921 0.560372 0.466116 0.023 Uiso 1 1 calc R U . . .
C15 C 1.2392(7) 0.6343(6) 0.41900(18) 0.0180(13) Uani 1 1 d . . . . .
C16 C 1.3410(8) 0.6059(6) 0.39137(19) 0.0215(15) Uani 1 1 d . . . . .
H16 H 1.428274 0.563688 0.398170 0.026 Uiso 1 1 calc R U . . .
C17 C 1.3120(8) 0.6400(6) 0.3549(2) 0.0224(15) Uani 1 1 d . . . . .
H17 H 1.378562 0.622124 0.335723 0.027 Uiso 1 1 calc R U . . .
C18 C 1.1802(7) 0.7028(5) 0.34605(19) 0.0174(13) Uani 1 1 d . . . . .
C19 C 1.1103(7) 0.6967(5) 0.40800(18) 0.0153(13) Uani 1 1 d . . . . .
C21 C 0.6981(8) 0.6431(6) 0.4656(2) 0.0194(14) Uani 1 1 d . . . . .
H21A H 0.603754 0.653222 0.450043 0.029 Uiso 1 1 calc R U . . .
H21B H 0.677087 0.605746 0.489326 0.029 Uiso 1 1 calc R U . . .
H21C H 0.767764 0.598762 0.451525 0.029 Uiso 1 1 calc R U . . .
C31 C 0.6667(7) 0.8175(6) 0.49752(18) 0.0173(13) Uani 1 1 d . . . . .
H31A H 0.722534 0.881207 0.508524 0.021 Uiso 1 1 calc R U . . .
H31B H 0.632716 0.772534 0.518757 0.021 Uiso 1 1 calc R U . . .
C32 C 0.5308(7) 0.8568(6) 0.47312(19) 0.0168(13) Uani 1 1 d . . . . .
C33 C 0.3919(7) 0.8747(6) 0.48820(19) 0.0182(14) Uani 1 1 d . . . . .
H33 H 0.378873 0.861149 0.514367 0.022 Uiso 1 1 calc R U . . .
C34 C 0.2727(8) 0.9126(6) 0.4645(2) 0.0195(14) Uani 1 1 d . . . . .
H34 H 0.176643 0.924873 0.474081 0.023 Uiso 1 1 calc R U . . .
C35 C 0.2957(8) 0.9324(6) 0.4267(2) 0.0208(14) Uani 1 1 d . . . . .
H35 H 0.215689 0.958530 0.409939 0.025 Uiso 1 1 calc R U . . .
C36 C 0.4370(7) 0.9136(6) 0.4134(2) 0.0198(14) Uani 1 1 d . . . . .
H36 H 0.452681 0.927392 0.387399 0.024 Uiso 1 1 calc R U . . .
C41 C 0.9313(8) 0.7119(6) 0.25548(18) 0.0212(15) Uani 1 1 d . . . . .
C42 C 0.9020(10) 0.6031(6) 0.2751(2) 0.0299(17) Uani 1 1 d . . . . .
H42A H 0.997590 0.572830 0.285719 0.045 Uiso 1 1 calc R U . . .
H42B H 0.855374 0.551785 0.256465 0.045 Uiso 1 1 calc R U . . .
H42C H 0.834071 0.615034 0.295567 0.045 Uiso 1 1 calc R U . . .
C43 C 1.0402(9) 0.6939(7) 0.2239(2) 0.0300(17) Uani 1 1 d . . . . .
H43A H 1.047826 0.761297 0.209101 0.045 Uiso 1 1 calc R U . . .
H43B H 1.002444 0.634692 0.207191 0.045 Uiso 1 1 calc R U . . .
H43C H 1.139975 0.674360 0.235367 0.045 Uiso 1 1 calc R U . . .
C44 C 0.7802(9) 0.7593(7) 0.2385(2) 0.0274(16) Uani 1 1 d . . . . .
H44A H 0.712520 0.772299 0.258922 0.041 Uiso 1 1 calc R U . . .
H44B H 0.733362 0.707250 0.220152 0.041 Uiso 1 1 calc R U . . .
H44C H 0.799157 0.828463 0.225508 0.041 Uiso 1 1 calc R U . . .
C51 C 1.0980(8) 0.9320(6) 0.2802(2) 0.0237(15) Uani 1 1 d . . . . .
C52 C 1.1760(9) 0.9780(7) 0.3171(2) 0.0299(17) Uani 1 1 d . . . . .
H52A H 1.209457 1.053096 0.312694 0.045 Uiso 1 1 calc R U . . .
H52B H 1.263433 0.932523 0.324824 0.045 Uiso 1 1 calc R U . . .
H52C H 1.104882 0.977792 0.337278 0.045 Uiso 1 1 calc R U . . .
C53 C 0.9771(10) 1.0124(7) 0.2655(2) 0.038(2) Uani 1 1 d . . . . .
H53A H 0.900294 1.019210 0.284139 0.056 Uiso 1 1 calc R U . . .
H53B H 0.930034 0.985672 0.241305 0.056 Uiso 1 1 calc R U . . .
H53C H 1.023067 1.083981 0.261506 0.056 Uiso 1 1 calc R U . . .
C54 C 1.2156(10) 0.9163(8) 0.2507(2) 0.038(2) Uani 1 1 d . . . . .
H54A H 1.273350 0.984034 0.248419 0.057 Uiso 1 1 calc R U . . .
H54B H 1.164835 0.898107 0.226013 0.057 Uiso 1 1 calc R U . . .
H54C H 1.284101 0.856789 0.258846 0.057 Uiso 1 1 calc R U . . .
In2 In 0.78444(6) 0.84557(4) 0.10859(2) 0.02215(12) Uani 1 1 d . . . . .
Cl2 Cl 0.8889(3) 0.96257(19) 0.15811(6) 0.0407(5) Uani 1 1 d . . . . .
Cl3 Cl 0.5606(2) 0.93754(18) 0.08276(6) 0.0351(5) Uani 1 1 d . . . . .
Cl4 Cl 0.95231(19) 0.88266(15) 0.05717(5) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.7801(14) 0.6774(8) 0.1239(3) 0.053(3) Uani 1 1 d . . . . .
H2A H 0.883397 0.651609 0.129704 0.080 Uiso 1 1 calc R U . . .
H2B H 0.733671 0.634944 0.102637 0.080 Uiso 1 1 calc R U . . .
H2C H 0.721371 0.668273 0.146299 0.080 Uiso 1 1 calc R U . . .
Cl5 Cl 0.4145(4) 0.8103(3) 0.17222(8) 0.0658(8) Uani 1 1 d D U . . .
C3 C 0.2809(13) 0.8183(9) 0.1338(2) 0.066(3) Uani 1 1 d D U . . .
H3AA H 0.191347 0.857676 0.142106 0.079 Uiso 0.55(3) 1 calc R U P A 1
H3AB H 0.323587 0.862304 0.113432 0.079 Uiso 0.55(3) 1 calc R U P A 1
H3BC H 0.296434 0.885791 0.118983 0.079 Uiso 0.45(3) 1 calc R U P A 2
H3BD H 0.177982 0.820115 0.143022 0.079 Uiso 0.45(3) 1 calc R U P A 2
Cl6 Cl 0.2229(18) 0.6928(5) 0.1147(4) 0.084(4) Uani 0.55(3) 1 d D U P A 1
Cl7 Cl 0.303(3) 0.7030(8) 0.1051(3) 0.109(4) Uani 0.45(3) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.076(7) . ?
Pt1 N12 2.169(5) . ?
Pt1 P1 2.2374(16) . ?
Pt1 In1 2.5794(5) . ?
In1 N3 2.361(5) . ?
In1 N2 2.380(5) . ?
In1 N11 2.435(5) . ?
In1 Cl1 2.4679(17) . ?
P1 O1 1.681(5) . ?
P1 C51 1.862(8) . ?
P1 C41 1.866(7) . ?
O1 C18 1.354(8) . ?
N2 C11 1.478(8) . ?
N2 C31 1.481(8) . ?
N2 C21 1.492(9) . ?
N3 C36 1.340(9) . ?
N3 C32 1.345(8) . ?
N11 C12 1.328(8) . ?
N11 C19 1.354(8) . ?
N12 C18 1.321(8) . ?
N12 C19 1.389(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C12 1.507(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.397(9) . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(9) . ?
C14 H14 0.9500 . ?
C15 C19 1.410(9) . ?
C15 C16 1.413(9) . ?
C16 C17 1.359(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(10) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.515(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.391(9) . ?
C33 C34 1.388(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.528(10) . ?
C41 C43 1.534(10) . ?
C41 C44 1.549(10) . ?
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 . ?
C51 C53 1.523(11) . ?
C51 C54 1.530(10) . ?
C51 C52 1.541(10) . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
In2 C2 2.126(9) . ?
In2 Cl2 2.397(2) . ?
In2 Cl3 2.413(2) . ?
In2 Cl4 2.4585(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cl5 C3 1.746(8) . ?
C3 Cl6 1.740(8) . ?
C3 Cl7 1.751(8) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 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
C1 Pt1 N12 177.8(3) . . ?
C1 Pt1 P1 99.39(19) . . ?
N12 Pt1 P1 80.93(15) . . ?
C1 Pt1 In1 89.86(19) . . ?
N12 Pt1 In1 90.18(14) . . ?
P1 Pt1 In1 166.75(5) . . ?
N3 In1 N2 70.50(18) . . ?
N3 In1 N11 137.89(18) . . ?
N2 In1 N11 68.00(17) . . ?
N3 In1 Cl1 91.21(14) . . ?
N2 In1 Cl1 89.46(14) . . ?
N11 In1 Cl1 95.17(14) . . ?
N3 In1 Pt1 128.59(13) . . ?
N2 In1 Pt1 142.11(13) . . ?
N11 In1 Pt1 83.55(12) . . ?
Cl1 In1 Pt1 118.56(4) . . ?
O1 P1 C51 98.5(3) . . ?
O1 P1 C41 98.3(3) . . ?
C51 P1 C41 116.4(3) . . ?
O1 P1 Pt1 102.53(17) . . ?
C51 P1 Pt1 115.4(2) . . ?
C41 P1 Pt1 119.7(2) . . ?
C18 O1 P1 119.5(4) . . ?
C11 N2 C31 109.9(5) . . ?
C11 N2 C21 110.0(5) . . ?
C31 N2 C21 110.0(5) . . ?
C11 N2 In1 110.4(4) . . ?
C31 N2 In1 108.3(4) . . ?
C21 N2 In1 108.2(4) . . ?
C36 N3 C32 119.4(6) . . ?
C36 N3 In1 124.0(4) . . ?
C32 N3 In1 116.6(4) . . ?
C12 N11 C19 120.2(6) . . ?
C12 N11 In1 118.1(4) . . ?
C19 N11 In1 121.8(4) . . ?
C18 N12 C19 116.6(6) . . ?
C18 N12 Pt1 116.9(4) . . ?
C19 N12 Pt1 126.5(4) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C11 C12 110.9(5) . . ?
N2 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 C13 122.7(6) . . ?
N11 C12 C11 115.0(6) . . ?
C13 C12 C11 122.2(6) . . ?
C14 C13 C12 118.3(6) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C19 C15 C16 119.2(6) . . ?
C19 C15 C14 117.7(6) . . ?
C16 C15 C14 123.1(6) . . ?
C17 C16 C15 118.9(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N12 C18 O1 120.0(6) . . ?
N12 C18 C17 125.0(6) . . ?
O1 C18 C17 114.9(6) . . ?
N11 C19 N12 117.2(6) . . ?
N11 C19 C15 121.2(6) . . ?
N12 C19 C15 121.7(6) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 110.5(5) . . ?
N2 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N3 C32 C33 121.5(6) . . ?
N3 C32 C31 116.6(5) . . ?
C33 C32 C31 121.9(6) . . ?
C34 C33 C32 119.0(6) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 119.1(6) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.2(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N3 C36 C35 121.9(6) . . ?
N3 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C42 C41 C43 109.6(6) . . ?
C42 C41 C44 109.4(6) . . ?
C43 C41 C44 110.1(6) . . ?
C42 C41 P1 104.6(5) . . ?
C43 C41 P1 114.7(5) . . ?
C44 C41 P1 108.1(5) . . ?
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 . . ?
C53 C51 C54 110.4(7) . . ?
C53 C51 C52 108.8(7) . . ?
C54 C51 C52 109.1(7) . . ?
C53 C51 P1 108.4(5) . . ?
C54 C51 P1 114.8(5) . . ?
C52 C51 P1 105.1(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C2 In2 Cl2 113.9(3) . . ?
C2 In2 Cl3 121.2(3) . . ?
Cl2 In2 Cl3 105.56(9) . . ?
C2 In2 Cl4 112.7(3) . . ?
Cl2 In2 Cl4 101.54(7) . . ?
Cl3 In2 Cl4 99.24(6) . . ?
In2 C2 H2A 109.5 . . ?
In2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
In2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Cl6 C3 Cl5 114.8(8) . . ?
Cl5 C3 Cl7 107.9(8) . . ?
Cl6 C3 H3AA 108.6 . . ?
Cl5 C3 H3AA 108.6 . . ?
Cl6 C3 H3AB 108.6 . . ?
Cl5 C3 H3AB 108.6 . . ?
H3AA C3 H3AB 107.5 . . ?
Cl5 C3 H3BC 110.1 . . ?
Cl7 C3 H3BC 110.1 . . ?
Cl5 C3 H3BD 110.1 . . ?
Cl7 C3 H3BD 110.1 . . ?
H3BC C3 H3BD 108.4 . . ?

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
C51 P1 O1 C18 116.0(5) . . . . ?
C41 P1 O1 C18 -125.6(5) . . . . ?
Pt1 P1 O1 C18 -2.6(5) . . . . ?
C31 N2 C11 C12 -166.0(5) . . . . ?
C21 N2 C11 C12 72.7(7) . . . . ?
In1 N2 C11 C12 -46.6(6) . . . . ?
C19 N11 C12 C13 1.0(10) . . . . ?
In1 N11 C12 C13 -178.4(5) . . . . ?
C19 N11 C12 C11 179.2(6) . . . . ?
In1 N11 C12 C11 -0.3(7) . . . . ?
N2 C11 C12 N11 31.2(8) . . . . ?
N2 C11 C12 C13 -150.7(6) . . . . ?
N11 C12 C13 C14 2.1(10) . . . . ?
C11 C12 C13 C14 -176.0(6) . . . . ?
C12 C13 C14 C15 -2.9(10) . . . . ?
C13 C14 C15 C19 0.7(10) . . . . ?
C13 C14 C15 C16 -178.5(7) . . . . ?
C19 C15 C16 C17 0.2(11) . . . . ?
C14 C15 C16 C17 179.4(7) . . . . ?
C15 C16 C17 C18 0.0(11) . . . . ?
C19 N12 C18 O1 -179.9(6) . . . . ?
Pt1 N12 C18 O1 2.4(8) . . . . ?
C19 N12 C18 C17 2.3(10) . . . . ?
Pt1 N12 C18 C17 -175.3(6) . . . . ?
P1 O1 C18 N12 0.3(9) . . . . ?
P1 O1 C18 C17 178.3(5) . . . . ?
C16 C17 C18 N12 -1.3(11) . . . . ?
C16 C17 C18 O1 -179.2(7) . . . . ?
C12 N11 C19 N12 177.5(6) . . . . ?
In1 N11 C19 N12 -3.1(8) . . . . ?
C12 N11 C19 C15 -3.3(10) . . . . ?
In1 N11 C19 C15 176.1(5) . . . . ?
C18 N12 C19 N11 177.2(6) . . . . ?
Pt1 N12 C19 N11 -5.4(9) . . . . ?
C18 N12 C19 C15 -2.0(10) . . . . ?
Pt1 N12 C19 C15 175.4(5) . . . . ?
C16 C15 C19 N11 -178.3(6) . . . . ?
C14 C15 C19 N11 2.5(10) . . . . ?
C16 C15 C19 N12 0.8(10) . . . . ?
C14 C15 C19 N12 -178.4(6) . . . . ?
C11 N2 C31 C32 166.1(5) . . . . ?
C21 N2 C31 C32 -72.7(7) . . . . ?
In1 N2 C31 C32 45.4(6) . . . . ?
C36 N3 C32 C33 -0.4(10) . . . . ?
In1 N3 C32 C33 178.5(5) . . . . ?
C36 N3 C32 C31 -178.6(6) . . . . ?
In1 N3 C32 C31 0.3(8) . . . . ?
N2 C31 C32 N3 -31.5(8) . . . . ?
N2 C31 C32 C33 150.3(6) . . . . ?
N3 C32 C33 C34 0.7(10) . . . . ?
C31 C32 C33 C34 178.8(6) . . . . ?
C32 C33 C34 C35 -0.5(10) . . . . ?
C33 C34 C35 C36 0.1(10) . . . . ?
C32 N3 C36 C35 0.0(10) . . . . ?
In1 N3 C36 C35 -178.9(5) . . . . ?
C34 C35 C36 N3 0.2(11) . . . . ?
O1 P1 C41 C42 60.9(5) . . . . ?
C51 P1 C41 C42 164.7(5) . . . . ?
Pt1 P1 C41 C42 -48.8(6) . . . . ?
O1 P1 C41 C43 -59.3(6) . . . . ?
C51 P1 C41 C43 44.6(7) . . . . ?
Pt1 P1 C41 C43 -168.9(5) . . . . ?
O1 P1 C41 C44 177.4(5) . . . . ?
C51 P1 C41 C44 -78.8(6) . . . . ?
Pt1 P1 C41 C44 67.8(5) . . . . ?
O1 P1 C51 C53 179.7(5) . . . . ?
C41 P1 C51 C53 76.0(6) . . . . ?
Pt1 P1 C51 C53 -72.0(5) . . . . ?
O1 P1 C51 C54 55.8(6) . . . . ?
C41 P1 C51 C54 -47.9(7) . . . . ?
Pt1 P1 C51 C54 164.1(5) . . . . ?
O1 P1 C51 C52 -64.1(5) . . . . ?
C41 P1 C51 C52 -167.8(5) . . . . ?
Pt1 P1 C51 C52 44.2(6) . . . . ?

_refine_diff_density_max         3.522
_refine_diff_density_min         -2.384
_refine_diff_density_rms         0.215



####################################################################### 
# 
# 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_rjk1687
_database_code_depnum_ccdc_archive 'CCDC 2350093'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C25 H36 Cl3 In N4 O P Pt, C0.77 H2.30 Cl3.23 In, 0.5(C6 H6)'
_chemical_formula_sum            'C28.77 H41.30 Cl6.23 In2 N4 O P Pt'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1135.93

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

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

_cell_length_a                   8.71612(17)
_cell_length_b                   14.4778(2)
_cell_length_c                   17.6581(4)
_cell_angle_alpha                65.9038(18)
_cell_angle_beta                 81.2608(16)
_cell_angle_gamma                73.8299(16)
_cell_volume                     1951.78(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36415
_cell_measurement_theta_min      2.7060
_cell_measurement_theta_max      33.4550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    5.243
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78879
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.435
_diffrn_reflns_theta_max         33.779
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14923
_reflns_number_gt                12710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_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)+(0.0335P)²+0.5816P] 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         14923
_refine_ls_number_parameters     404
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.57044(2) 0.29987(2) 0.13651(2) 0.01693(3) Uani 1 1 d . . . . .
In1 In 0.73461(2) 0.35382(2) 0.28324(2) 0.01557(3) Uani 1 1 d . . . . .
Cl1 Cl 0.60316(7) 0.45592(5) 0.14416(4) 0.02233(11) Uani 1 1 d . . . . .
Cl2 Cl 0.90533(7) 0.22989(5) 0.22994(4) 0.02488(12) Uani 1 1 d . . . . .
Cl3 Cl 0.81198(7) 0.25121(5) 0.42604(4) 0.01996(10) Uani 1 1 d . . . . .
P1 P 0.52576(8) 0.16903(5) 0.12116(4) 0.01989(12) Uani 1 1 d . . . . .
O1 O 0.4201(2) 0.11721(14) 0.20749(11) 0.0239(4) Uani 1 1 d . . . . .
N2 N 0.6177(2) 0.49225(16) 0.32429(13) 0.0193(4) Uani 1 1 d . . . . .
N3 N 0.9143(2) 0.45379(17) 0.24852(13) 0.0211(4) Uani 1 1 d . . . . .
N11 N 0.4720(2) 0.34161(15) 0.32737(12) 0.0161(4) Uani 1 1 d . . . . .
N12 N 0.4425(2) 0.23776(15) 0.25844(12) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.6808(3) 0.3548(2) 0.02144(16) 0.0256(5) Uani 1 1 d . . . . .
H1A H 0.791102 0.354001 0.027568 0.038 Uiso 1 1 calc R U . . .
H1B H 0.622868 0.426282 -0.010103 0.038 Uiso 1 1 calc R U . . .
H1C H 0.681263 0.310325 -0.008165 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5081(3) 0.4521(2) 0.39546(16) 0.0219(5) Uani 1 1 d . . . . .
H11A H 0.432703 0.511669 0.405497 0.026 Uiso 1 1 calc R U . . .
H11B H 0.570908 0.409237 0.445691 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4140(3) 0.38721(19) 0.38197(15) 0.0189(4) Uani 1 1 d . . . . .
C13 C 0.2754(3) 0.3716(2) 0.43214(16) 0.0216(5) Uani 1 1 d . . . . .
H13 H 0.232420 0.410341 0.466049 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2032(3) 0.2996(2) 0.43136(16) 0.0214(5) Uani 1 1 d . . . . .
H14 H 0.112981 0.284382 0.467471 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2634(3) 0.24794(18) 0.37651(15) 0.0173(4) Uani 1 1 d . . . . .
C16 C 0.2031(3) 0.16581(19) 0.37932(16) 0.0201(4) Uani 1 1 d . . . . .
H16 H 0.119766 0.143749 0.418380 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2662(3) 0.11881(19) 0.32525(15) 0.0202(4) Uani 1 1 d . . . . .
H17 H 0.234531 0.059654 0.328252 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3800(3) 0.16054(18) 0.26456(14) 0.0178(4) Uani 1 1 d . . . . .
C19 C 0.3919(3) 0.27669(17) 0.32032(14) 0.0155(4) Uani 1 1 d . . . . .
C21 C 0.5283(3) 0.5861(2) 0.25856(17) 0.0259(5) Uani 1 1 d . . . . .
H21A H 0.600174 0.609390 0.209972 0.039 Uiso 1 1 calc R U . . .
H21B H 0.485831 0.641844 0.279529 0.039 Uiso 1 1 calc R U . . .
H21C H 0.439724 0.569226 0.242743 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7503(3) 0.5186(2) 0.34888(17) 0.0231(5) Uani 1 1 d . . . . .
H31A H 0.789503 0.464701 0.402968 0.028 Uiso 1 1 calc R U . . .
H31B H 0.711496 0.586417 0.354962 0.028 Uiso 1 1 calc R U . . .
C32 C 0.8844(3) 0.5244(2) 0.28337(16) 0.0225(5) Uani 1 1 d . . . . .
C33 C 0.9793(3) 0.5959(2) 0.26170(18) 0.0299(6) Uani 1 1 d . . . . .
H33 H 0.956718 0.646467 0.285701 0.036 Uiso 1 1 calc R U . . .
C34 C 1.1064(3) 0.5919(2) 0.2049(2) 0.0356(7) Uani 1 1 d . . . . .
H34 H 1.170943 0.640522 0.188730 0.043 Uiso 1 1 calc R U . . .
C35 C 1.1388(3) 0.5168(3) 0.17175(19) 0.0349(7) Uani 1 1 d . . . . .
H35 H 1.228216 0.511372 0.134286 0.042 Uiso 1 1 calc R U . . .
C36 C 1.0389(3) 0.4494(2) 0.19403(17) 0.0273(5) Uani 1 1 d . . . . .
H36 H 1.059040 0.398800 0.170150 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3786(3) 0.1981(2) 0.04304(16) 0.0253(5) Uani 1 1 d . . . . .
C42 C 0.2603(4) 0.3008(2) 0.0371(2) 0.0355(7) Uani 1 1 d . . . . .
H42A H 0.209681 0.293971 0.092001 0.053 Uiso 1 1 calc R U . . .
H42B H 0.178206 0.317828 -0.001888 0.053 Uiso 1 1 calc R U . . .
H42C H 0.317341 0.356570 0.017378 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2832(4) 0.1135(2) 0.07059(19) 0.0322(6) Uani 1 1 d . . . . .
H43A H 0.357005 0.045989 0.077631 0.048 Uiso 1 1 calc R U . . .
H43B H 0.207275 0.131500 0.028228 0.048 Uiso 1 1 calc R U . . .
H43C H 0.224639 0.109466 0.123390 0.048 Uiso 1 1 calc R U . . .
C44 C 0.4627(4) 0.2104(3) -0.04206(17) 0.0350(7) Uani 1 1 d . . . . .
H44A H 0.517028 0.267327 -0.060430 0.052 Uiso 1 1 calc R U . . .
H44B H 0.383507 0.226416 -0.082280 0.052 Uiso 1 1 calc R U . . .
H44C H 0.541388 0.145442 -0.037904 0.052 Uiso 1 1 calc R U . . .
C51 C 0.6977(3) 0.0555(2) 0.12951(18) 0.0280(5) Uani 1 1 d . . . . .
C52 C 0.7613(4) 0.0174(2) 0.2162(2) 0.0376(7) Uani 1 1 d . . . . .
H52A H 0.775879 0.076705 0.225364 0.056 Uiso 1 1 calc R U . . .
H52B H 0.864129 -0.033576 0.220276 0.056 Uiso 1 1 calc R U . . .
H52C H 0.684688 -0.015297 0.258226 0.056 Uiso 1 1 calc R U . . .
C53 C 0.8293(4) 0.0912(3) 0.0640(2) 0.0404(7) Uani 1 1 d . . . . .
H53A H 0.788340 0.118056 0.008346 0.061 Uiso 1 1 calc R U . . .
H53B H 0.921572 0.031914 0.070114 0.061 Uiso 1 1 calc R U . . .
H53C H 0.861962 0.146197 0.071615 0.061 Uiso 1 1 calc R U . . .
C54 C 0.6515(4) -0.0355(2) 0.1222(2) 0.0368(7) Uani 1 1 d . . . . .
H54A H 0.561223 -0.053251 0.161127 0.055 Uiso 1 1 calc R U . . .
H54B H 0.742879 -0.096171 0.135541 0.055 Uiso 1 1 calc R U . . .
H54C H 0.620794 -0.015070 0.065433 0.055 Uiso 1 1 calc R U . . .
In2 In 0.80346(2) 0.19936(2) 0.64787(2) 0.02383(4) Uani 1 1 d D . . . .
Cl4 Cl 0.87855(8) 0.36371(5) 0.57720(4) 0.02600(12) Uani 1 1 d . . . . .
Cl5 Cl 0.80135(9) 0.17153(5) 0.79325(4) 0.03169(14) Uani 1 1 d . . . . .
Cl6 Cl 0.52395(8) 0.24140(6) 0.62352(5) 0.03440(16) Uani 1 1 d . . . . .
C2 C 0.9663(7) 0.0780(4) 0.6213(4) 0.02600(12) Uani 0.767(3) 1 d D . P A 1
H2A H 0.922567 0.064546 0.579816 0.039 Uiso 0.767(3) 1 calc R U P A 1
H2B H 0.984650 0.014780 0.672131 0.039 Uiso 0.767(3) 1 calc R U P A 1
H2C H 1.067689 0.097858 0.599400 0.039 Uiso 0.767(3) 1 calc R U P A 1
Cl7 Cl 0.9743(6) 0.0694(3) 0.6150(3) 0.02600(12) Uani 0.233(3) 1 d D . P A 2
C3 C 0.5461(3) 0.0835(2) 0.50267(16) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.577738 0.140020 0.504810 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6224(3) 0.03851(19) 0.44658(16) 0.0228(5) Uani 1 1 d . . . . .
H4 H 0.705554 0.064980 0.409812 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5774(3) -0.0450(2) 0.44412(16) 0.0237(5) Uani 1 1 d . . . . .
H5 H 0.630720 -0.075998 0.406144 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.049(3) . ?
Pt1 P1 2.1623(6) . ?
Pt1 N12 2.2219(19) . ?
Pt1 Cl1 2.4133(6) . ?
In1 N3 2.274(2) . ?
In1 N2 2.325(2) . ?
In1 N11 2.3342(19) . ?
In1 Cl2 2.4054(6) . ?
In1 Cl3 2.4331(6) . ?
In1 Cl1 2.5450(6) . ?
P1 O1 1.6611(19) . ?
P1 C51 1.861(3) . ?
P1 C41 1.867(3) . ?
O1 C18 1.349(3) . ?
N2 C11 1.476(3) . ?
N2 C21 1.483(3) . ?
N2 C31 1.484(3) . ?
N3 C36 1.343(3) . ?
N3 C32 1.345(3) . ?
N11 C12 1.344(3) . ?
N11 C19 1.369(3) . ?
N12 C18 1.334(3) . ?
N12 C19 1.387(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C12 1.512(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.400(3) . ?
C13 C14 1.365(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(3) . ?
C15 C19 1.412(3) . ?
C16 C17 1.356(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(3) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.509(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.399(3) . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.529(4) . ?
C41 C44 1.532(4) . ?
C41 C43 1.544(4) . ?
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 . ?
C51 C52 1.534(4) . ?
C51 C53 1.536(4) . ?
C51 C54 1.538(4) . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
In2 C2 2.099(4) . ?
In2 Cl7 2.272(3) . ?
In2 Cl6 2.4020(7) . ?
In2 Cl4 2.4171(7) . ?
In2 Cl5 2.4286(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.390(4) . ?
C3 C5 1.397(4) 2_656 ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 H5 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
C1 Pt1 P1 94.66(8) . . ?
C1 Pt1 N12 177.04(9) . . ?
P1 Pt1 N12 82.91(5) . . ?
C1 Pt1 Cl1 83.43(8) . . ?
P1 Pt1 Cl1 174.84(2) . . ?
N12 Pt1 Cl1 98.85(5) . . ?
N3 In1 N2 73.31(7) . . ?
N3 In1 N11 146.29(7) . . ?
N2 In1 N11 73.65(7) . . ?
N3 In1 Cl2 93.58(6) . . ?
N2 In1 Cl2 166.89(5) . . ?
N11 In1 Cl2 119.34(5) . . ?
N3 In1 Cl3 96.40(5) . . ?
N2 In1 Cl3 87.28(5) . . ?
N11 In1 Cl3 88.53(5) . . ?
Cl2 In1 Cl3 94.51(2) . . ?
N3 In1 Cl1 92.63(5) . . ?
N2 In1 Cl1 90.27(5) . . ?
N11 In1 Cl1 81.01(5) . . ?
Cl2 In1 Cl1 90.19(2) . . ?
Cl3 In1 Cl1 169.53(2) . . ?
Pt1 Cl1 In1 92.20(2) . . ?
O1 P1 C51 100.35(12) . . ?
O1 P1 C41 99.22(11) . . ?
C51 P1 C41 114.57(12) . . ?
O1 P1 Pt1 102.64(7) . . ?
C51 P1 Pt1 117.75(9) . . ?
C41 P1 Pt1 117.47(9) . . ?
C18 O1 P1 121.16(15) . . ?
C11 N2 C21 109.95(19) . . ?
C11 N2 C31 111.92(19) . . ?
C21 N2 C31 109.29(19) . . ?
C11 N2 In1 105.36(14) . . ?
C21 N2 In1 114.01(15) . . ?
C31 N2 In1 106.28(14) . . ?
C36 N3 C32 120.1(2) . . ?
C36 N3 In1 124.40(18) . . ?
C32 N3 In1 115.44(16) . . ?
C12 N11 C19 118.56(19) . . ?
C12 N11 In1 111.32(15) . . ?
C19 N11 In1 128.11(15) . . ?
C18 N12 C19 115.32(19) . . ?
C18 N12 Pt1 111.98(15) . . ?
C19 N12 Pt1 131.40(15) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C11 C12 112.8(2) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N11 C12 C13 123.2(2) . . ?
N11 C12 C11 119.2(2) . . ?
C13 C12 C11 117.5(2) . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 C19 119.7(2) . . ?
C14 C15 C19 118.8(2) . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 117.8(2) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
N12 C18 O1 120.4(2) . . ?
N12 C18 C17 126.3(2) . . ?
O1 C18 C17 113.3(2) . . ?
N11 C19 N12 118.53(19) . . ?
N11 C19 C15 120.4(2) . . ?
N12 C19 C15 121.0(2) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 109.3(2) . . ?
N2 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
N2 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
N3 C32 C33 120.7(2) . . ?
N3 C32 C31 116.6(2) . . ?
C33 C32 C31 122.6(2) . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 118.9(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
N3 C36 C35 121.6(3) . . ?
N3 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C42 C41 C44 109.4(2) . . ?
C42 C41 C43 107.8(2) . . ?
C44 C41 C43 110.3(2) . . ?
C42 C41 P1 106.70(18) . . ?
C44 C41 P1 110.69(19) . . ?
C43 C41 P1 111.86(19) . . ?
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 . . ?
C52 C51 C53 108.9(3) . . ?
C52 C51 C54 108.1(3) . . ?
C53 C51 C54 110.5(2) . . ?
C52 C51 P1 105.88(19) . . ?
C53 C51 P1 109.6(2) . . ?
C54 C51 P1 113.6(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C2 In2 Cl6 121.29(19) . . ?
Cl7 In2 Cl6 119.54(13) . . ?
C2 In2 Cl4 112.3(2) . . ?
Cl7 In2 Cl4 112.23(14) . . ?
Cl6 In2 Cl4 104.17(3) . . ?
C2 In2 Cl5 111.69(19) . . ?
Cl7 In2 Cl5 113.63(13) . . ?
Cl6 In2 Cl5 102.62(3) . . ?
Cl4 In2 Cl5 102.82(2) . . ?
In2 C2 H2A 109.5 . . ?
In2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
In2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C5 119.6(2) . 2_656 ?
C4 C3 H3 120.2 . . ?
C5 C3 H3 120.2 2_656 . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C3 120.2(2) . 2_656 ?
C4 C5 H5 119.9 . . ?
C3 C5 H5 119.9 2_656 . ?

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
C51 P1 O1 C18 123.53(19) . . . . ?
C41 P1 O1 C18 -119.22(19) . . . . ?
Pt1 P1 O1 C18 1.79(19) . . . . ?
C21 N2 C11 C12 80.7(2) . . . . ?
C31 N2 C11 C12 -157.7(2) . . . . ?
In1 N2 C11 C12 -42.6(2) . . . . ?
C19 N11 C12 C13 0.0(3) . . . . ?
In1 N11 C12 C13 -165.2(2) . . . . ?
C19 N11 C12 C11 175.1(2) . . . . ?
In1 N11 C12 C11 10.0(3) . . . . ?
N2 C11 C12 N11 23.3(3) . . . . ?
N2 C11 C12 C13 -161.3(2) . . . . ?
N11 C12 C13 C14 6.1(4) . . . . ?
C11 C12 C13 C14 -169.1(2) . . . . ?
C12 C13 C14 C15 -4.0(4) . . . . ?
C13 C14 C15 C16 173.5(2) . . . . ?
C13 C14 C15 C19 -3.6(3) . . . . ?
C14 C15 C16 C17 -179.7(2) . . . . ?
C19 C15 C16 C17 -2.6(3) . . . . ?
C15 C16 C17 C18 -5.1(3) . . . . ?
C19 N12 C18 O1 179.60(19) . . . . ?
Pt1 N12 C18 O1 11.1(3) . . . . ?
C19 N12 C18 C17 2.2(3) . . . . ?
Pt1 N12 C18 C17 -166.26(19) . . . . ?
P1 O1 C18 N12 -9.1(3) . . . . ?
P1 O1 C18 C17 168.58(17) . . . . ?
C16 C17 C18 N12 5.6(4) . . . . ?
C16 C17 C18 O1 -171.9(2) . . . . ?
C12 N11 C19 N12 173.8(2) . . . . ?
In1 N11 C19 N12 -23.9(3) . . . . ?
C12 N11 C19 C15 -8.0(3) . . . . ?
In1 N11 C19 C15 154.36(16) . . . . ?
C18 N12 C19 N11 167.9(2) . . . . ?
Pt1 N12 C19 N11 -26.3(3) . . . . ?
C18 N12 C19 C15 -10.3(3) . . . . ?
Pt1 N12 C19 C15 155.42(17) . . . . ?
C16 C15 C19 N11 -167.4(2) . . . . ?
C14 C15 C19 N11 9.8(3) . . . . ?
C16 C15 C19 N12 10.8(3) . . . . ?
C14 C15 C19 N12 -172.0(2) . . . . ?
C11 N2 C31 C32 161.4(2) . . . . ?
C21 N2 C31 C32 -76.5(2) . . . . ?
In1 N2 C31 C32 46.9(2) . . . . ?
C36 N3 C32 C33 1.8(4) . . . . ?
In1 N3 C32 C33 -174.96(19) . . . . ?
C36 N3 C32 C31 -175.3(2) . . . . ?
In1 N3 C32 C31 7.9(3) . . . . ?
N2 C31 C32 N3 -38.3(3) . . . . ?
N2 C31 C32 C33 144.6(2) . . . . ?
N3 C32 C33 C34 -1.1(4) . . . . ?
C31 C32 C33 C34 175.9(3) . . . . ?
C32 C33 C34 C35 -1.1(4) . . . . ?
C33 C34 C35 C36 2.5(4) . . . . ?
C32 N3 C36 C35 -0.4(4) . . . . ?
In1 N3 C36 C35 176.1(2) . . . . ?
C34 C35 C36 N3 -1.8(4) . . . . ?
O1 P1 C41 C42 81.4(2) . . . . ?
C51 P1 C41 C42 -172.7(2) . . . . ?
Pt1 P1 C41 C42 -28.1(2) . . . . ?
O1 P1 C41 C44 -159.7(2) . . . . ?
C51 P1 C41 C44 -53.8(2) . . . . ?
Pt1 P1 C41 C44 90.8(2) . . . . ?
O1 P1 C41 C43 -36.2(2) . . . . ?
C51 P1 C41 C43 69.7(2) . . . . ?
Pt1 P1 C41 C43 -145.77(17) . . . . ?
O1 P1 C51 C52 -51.8(2) . . . . ?
C41 P1 C51 C52 -157.1(2) . . . . ?
Pt1 P1 C51 C52 58.5(2) . . . . ?
O1 P1 C51 C53 -169.2(2) . . . . ?
C41 P1 C51 C53 85.6(2) . . . . ?
Pt1 P1 C51 C53 -58.9(2) . . . . ?
O1 P1 C51 C54 66.6(2) . . . . ?
C41 P1 C51 C54 -38.6(3) . . . . ?
Pt1 P1 C51 C54 176.94(18) . . . . ?
C5 C3 C4 C5 -0.8(4) 2_656 . . . ?
C3 C4 C5 C3 0.8(4) . . . 2_656 ?

_refine_diff_density_max         2.476
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.144



