# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_19srv208
_database_code_depnum_ccdc_archive 'CCDC 2088015'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;
_audit_creation_date             2019-07-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H52 Cl2 F4 N4 O2 Pt2, C0.25 H0.5 Cl0.5'
_chemical_formula_sum            'C46.25 H52.50 Cl2.50 F4 N4 O2 Pt2'
_chemical_formula_weight         1251.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

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

_cell_length_a                   10.0468(18)
_cell_length_b                   15.698(3)
_cell_length_c                   17.546(3)
_cell_angle_alpha                64.485(4)
_cell_angle_beta                 74.801(5)
_cell_angle_gamma                80.733(5)
_cell_volume                     2406.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6971
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.258
_exptl_absorpt_coefficient_mu    6.001
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1157 before and 0.0486 after correction. 
The Ratio of minimum to maximum transmission is 0.5937. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1217
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1402
_diffrn_reflns_av_unetI/netI     0.1611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.104
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5395
_reflns_number_total             10494
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.088
_refine_diff_density_min         -2.991
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         10494
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4A-C1SA \\sim Cl4A-C1S \\sim Cl3-C1S \\sim Cl3-C1SA
 with sigma of 0.005
 Cl4A-C1SA \\sim Cl4-C1S \\sim Cl3-C1S \\sim Cl3-C1SA
 with sigma of 0.005
 C40B-C39 \\sim C40A-C39
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(N1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uiso(C40B) = Uiso(C40A)
4. Others
 Fixed Sof: H39C(0.5) H39D(0.5) H39A(0.5) H39B(0.5) Cl3(0.25) Cl4(0.125)
 Cl4A(0.125) C1S(0.125) H1SA(0.125) H1SB(0.125) C1SA(0.125) H1SC(0.125)
 H1SD(0.125) C40B(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C40A(0.5) H40D(0.5)
 H40E(0.5) H40F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39C,
 H39D), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C1S(H1SA,H1SB), C1SA(H1SC,H1SD)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C13(H13), C15(H15), C23(H23), C25(H25), C26(H26)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C46(H46A,H46B,H46C),
 C40B(H40A,H40B,H40C), C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.09052(7) 0.45312(5) 0.39287(6) 0.0367(3) Uani 1 1 d . . . . .
Pt2 Pt 0.43851(7) 0.64224(5) 0.50026(6) 0.0344(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1557(6) 0.5970(4) 0.2715(4) 0.0580(15) Uani 1 1 d . . . . .
Cl2 Cl 0.4455(6) 0.7367(4) 0.3518(4) 0.0513(14) Uani 1 1 d . . . . .
F1 F -0.1726(12) 0.1415(8) 0.5596(8) 0.049(3) Uani 1 1 d . . . . .
F2 F 0.0726(13) 0.2138(9) 0.7119(9) 0.060(4) Uani 1 1 d . . . . .
F3 F 0.3010(16) 0.3449(11) 0.7851(9) 0.078(4) Uani 1 1 d . . . . .
F4 F 0.5880(15) 0.5468(9) 0.7891(9) 0.067(4) Uani 1 1 d . . . . .
O1 O -0.0868(17) 0.0935(10) 0.7059(11) 0.060(4) Uani 1 1 d . . . . .
O2 O 0.451(2) 0.3884(13) 0.8716(12) 0.083(6) Uani 1 1 d . . . . .
N1 N -0.0172(18) 0.3967(13) 0.3452(12) 0.044(4) Uani 1 1 d . U . . .
N2 N 0.1844(15) 0.4653(11) 0.4781(10) 0.031(4) Uani 1 1 d . . . . .
N3 N 0.3171(15) 0.5390(10) 0.5198(10) 0.032(4) Uani 1 1 d . U . . .
N4 N 0.5528(15) 0.7176(11) 0.5235(13) 0.045(5) Uani 1 1 d . . . . .
C1 C -0.028(2) 0.4314(16) 0.2652(18) 0.056(7) Uani 1 1 d . . . . .
H1 H 0.009566 0.491085 0.227986 0.068 Uiso 1 1 calc R . . . .
C2 C -0.089(3) 0.3893(19) 0.2294(17) 0.061(7) Uani 1 1 d . . . . .
H2 H -0.094894 0.419240 0.170359 0.073 Uiso 1 1 calc R . . . .
C3 C -0.141(2) 0.303(2) 0.2824(19) 0.059(7) Uani 1 1 d . . . . .
C4 C -0.1418(17) 0.2668(14) 0.3699(14) 0.035(5) Uani 1 1 d . . . . .
H4 H -0.188087 0.210932 0.409033 0.042 Uiso 1 1 calc R . . . .
C5 C -0.0731(18) 0.3140(14) 0.4013(16) 0.043(6) Uani 1 1 d . . . . .
C6 C -0.0515(17) 0.2827(13) 0.4862(13) 0.028(4) Uani 1 1 d . . . . .
C7 C 0.0331(18) 0.3437(12) 0.4905(12) 0.027(4) Uani 1 1 d . . . . .
C8 C 0.0775(19) 0.3285(13) 0.5613(12) 0.034(4) Uani 1 1 d . U . . .
C9 C 0.0390(18) 0.2514(13) 0.6217(12) 0.030(4) Uani 1 1 d . U . . .
C10 C -0.051(2) 0.1775(14) 0.6381(16) 0.045(6) Uani 1 1 d . . . . .
C11 C -0.091(2) 0.2021(14) 0.5596(16) 0.046(6) Uani 1 1 d . . . . .
C12 C 0.1612(17) 0.3941(13) 0.5577(13) 0.030(4) Uani 1 1 d . . . . .
C13 C 0.218(2) 0.3941(15) 0.6195(15) 0.043(5) Uani 1 1 d . . . . .
H13 H 0.203007 0.344479 0.675808 0.051 Uiso 1 1 calc R . . . .
C14 C 0.2994(18) 0.4676(13) 0.5996(12) 0.029(4) Uani 1 1 d . U . . .
C15 C 0.2619(18) 0.5351(13) 0.4605(12) 0.031(4) Uani 1 1 d . U . . .
H15 H 0.278463 0.583771 0.403725 0.037 Uiso 1 1 calc R . . . .
C16 C 0.367(2) 0.4850(16) 0.6460(15) 0.049(5) Uani 1 1 d . U . . .
C17 C 0.4390(18) 0.5648(12) 0.6188(12) 0.028(4) Uani 1 1 d . U . . .
C18 C 0.518(2) 0.5889(13) 0.6588(13) 0.036(5) Uani 1 1 d . . . . .
C19 C 0.519(3) 0.5261(19) 0.7449(16) 0.058(7) Uani 1 1 d . . . . .
C20 C 0.450(2) 0.4431(17) 0.7864(15) 0.052(6) Uani 1 1 d . . . . .
C21 C 0.378(2) 0.4347(14) 0.7261(13) 0.037(5) Uani 1 1 d . U . . .
C22 C 0.5737(18) 0.6804(13) 0.6065(15) 0.038(5) Uani 1 1 d . . . . .
C23 C 0.637(2) 0.7329(13) 0.6343(13) 0.037(5) Uani 1 1 d . . . . .
H23 H 0.654752 0.705402 0.690920 0.044 Uiso 1 1 calc R . . . .
C24 C 0.6737(19) 0.8260(15) 0.5781(17) 0.045(6) Uani 1 1 d . . . . .
C25 C 0.659(2) 0.8569(16) 0.4966(18) 0.054(6) Uani 1 1 d . . . . .
H25 H 0.692523 0.916718 0.455621 0.065 Uiso 1 1 calc R . . . .
C26 C 0.599(2) 0.8054(15) 0.4703(16) 0.047(6) Uani 1 1 d . . . . .
H26 H 0.587753 0.832126 0.412154 0.056 Uiso 1 1 calc R . . . .
C27 C 0.725(2) 0.8891(14) 0.6127(19) 0.054(7) Uani 1 1 d . . . . .
C28 C 0.739(3) 0.8385(18) 0.7017(19) 0.073(8) Uani 1 1 d . . . . .
H28A H 0.653498 0.806987 0.737195 0.109 Uiso 1 1 calc GR . . . .
H28B H 0.756181 0.883123 0.723022 0.109 Uiso 1 1 calc GR . . . .
H28C H 0.816284 0.791136 0.705041 0.109 Uiso 1 1 calc GR . . . .
C29 C 0.860(2) 0.9278(16) 0.5540(18) 0.064(7) Uani 1 1 d . . . . .
H29A H 0.930146 0.875731 0.558043 0.096 Uiso 1 1 calc GR . . . .
H29B H 0.889665 0.971973 0.571442 0.096 Uiso 1 1 calc GR . . . .
H29C H 0.848023 0.960934 0.494272 0.096 Uiso 1 1 calc GR . . . .
C30 C 0.618(2) 0.9723(16) 0.604(2) 0.078(10) Uani 1 1 d . . . . .
H30A H 0.602532 1.001087 0.544737 0.117 Uiso 1 1 calc GR . . . .
H30B H 0.652757 1.019346 0.615518 0.117 Uiso 1 1 calc GR . . . .
H30C H 0.531548 0.949573 0.645030 0.117 Uiso 1 1 calc GR . . . .
C31 C -0.194(3) 0.2411(18) 0.2463(17) 0.063(7) Uani 1 1 d . U . . .
C32 C -0.262(3) 0.1536(19) 0.3201(19) 0.079(9) Uani 1 1 d . . . . .
H32A H -0.192104 0.112314 0.351560 0.118 Uiso 1 1 calc GR . . . .
H32B H -0.300632 0.119422 0.296356 0.118 Uiso 1 1 calc GR . . . .
H32C H -0.335271 0.172868 0.359581 0.118 Uiso 1 1 calc GR . . . .
C33 C -0.073(3) 0.213(2) 0.191(2) 0.096(10) Uani 1 1 d . U . . .
H33A H -0.041771 0.268533 0.137961 0.144 Uiso 1 1 calc GR . . . .
H33B H -0.098402 0.165258 0.176354 0.144 Uiso 1 1 calc GR . . . .
H33C H 0.002119 0.186752 0.222448 0.144 Uiso 1 1 calc GR . . . .
C34 C -0.299(3) 0.299(2) 0.1942(18) 0.078(9) Uani 1 1 d . . . . .
H34A H -0.389995 0.295838 0.232919 0.117 Uiso 1 1 calc GR . . . .
H34B H -0.302037 0.274419 0.152140 0.117 Uiso 1 1 calc GR . . . .
H34C H -0.273128 0.365051 0.163663 0.117 Uiso 1 1 calc GR . . . .
C35 C -0.203(3) 0.1022(18) 0.7716(19) 0.074(8) Uani 1 1 d . . . . .
H35A H -0.286782 0.125271 0.747078 0.088 Uiso 1 1 calc R . . . .
H35B H -0.184784 0.148666 0.791331 0.088 Uiso 1 1 calc R . . . .
C36 C -0.227(3) 0.0077(19) 0.8471(19) 0.075(8) Uani 1 1 d . . . . .
H36A H -0.314830 0.012887 0.886954 0.090 Uiso 1 1 calc R . . . .
H36B H -0.237571 -0.038935 0.825284 0.090 Uiso 1 1 calc R . . . .
C37 C -0.118(3) -0.0285(19) 0.8957(18) 0.075(8) Uani 1 1 d . . . . .
H37A H -0.110427 0.017580 0.918771 0.090 Uiso 1 1 calc R . . . .
H37B H -0.030009 -0.030355 0.854724 0.090 Uiso 1 1 calc R . . . .
C38 C -0.132(3) -0.122(2) 0.968(2) 0.092(10) Uani 1 1 d . . . . .
H38A H -0.135668 -0.169934 0.946206 0.111 Uiso 1 1 calc R . . . .
H38B H -0.219580 -0.121874 1.010275 0.111 Uiso 1 1 calc R . . . .
C39 C -0.005(4) -0.147(3) 1.013(3) 0.125(14) Uani 1 1 d D . . . .
H39C H 0.085124 -0.141032 0.971627 0.150 Uiso 0.5 1 calc R . P A 2
H39D H -0.008072 -0.107846 1.045751 0.150 Uiso 0.5 1 calc R . P A 2
H39A H 0.078727 -0.160371 0.974526 0.150 Uiso 0.5 1 calc R . P B 1
H39B H 0.011948 -0.090615 1.020887 0.150 Uiso 0.5 1 calc R . P B 1
C41 C 0.524(3) 0.2956(17) 0.8867(16) 0.067(7) Uani 1 1 d . . . . .
H41A H 0.620904 0.303376 0.853038 0.080 Uiso 1 1 calc R . . . .
H41B H 0.478269 0.257929 0.869058 0.080 Uiso 1 1 calc R . . . .
C42 C 0.521(3) 0.2472(18) 0.9823(18) 0.077(8) Uani 1 1 d . . . . .
H42A H 0.424040 0.243952 1.015156 0.093 Uiso 1 1 calc R . . . .
H42B H 0.570422 0.284455 0.998545 0.093 Uiso 1 1 calc R . . . .
C43 C 0.589(3) 0.1469(18) 1.0059(19) 0.077(8) Uani 1 1 d . . . . .
H43A H 0.535169 0.108593 0.993582 0.092 Uiso 1 1 calc R . . . .
H43B H 0.683327 0.150151 0.969189 0.092 Uiso 1 1 calc R . . . .
C44 C 0.598(3) 0.0999(18) 1.0983(18) 0.073(8) Uani 1 1 d . . . . .
H44A H 0.504155 0.101417 1.134478 0.088 Uiso 1 1 calc R . . . .
H44B H 0.656824 0.136352 1.109208 0.088 Uiso 1 1 calc R . . . .
C45 C 0.656(3) -0.0034(19) 1.1265(19) 0.083(9) Uani 1 1 d . . . . .
H45A H 0.591629 -0.041912 1.122316 0.099 Uiso 1 1 calc R . . . .
H45B H 0.745508 -0.006271 1.086773 0.099 Uiso 1 1 calc R . . . .
C46 C 0.677(4) -0.043(2) 1.216(2) 0.113(13) Uani 1 1 d . . . . .
H46A H 0.763002 -0.022191 1.216452 0.169 Uiso 1 1 calc GR . . . .
H46B H 0.681195 -0.112540 1.239267 0.169 Uiso 1 1 calc GR . . . .
H46C H 0.599180 -0.021811 1.252188 0.169 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.735(4) 0.640(2) 0.893(2) 0.092(10) Uani 0.25 1 d D . P . .
Cl4 Cl 0.856(6) 0.455(4) 0.969(4) 0.075(15) Uiso 0.125 1 d D . P C 1
Cl4A Cl 0.765(5) 0.448(3) 0.952(3) 0.063(13) Uiso 0.125 1 d D . P D 2
C1S C 0.708(9) 0.525(3) 0.962(9) 0.03(4) Uiso 0.125 1 d D . P C 1
H1SA H 0.644326 0.500278 0.942945 0.041 Uiso 0.125 1 calc R . P C 1
H1SB H 0.661920 0.522669 1.020385 0.041 Uiso 0.125 1 calc R . P C 1
C1SA C 0.757(15) 0.540(2) 0.981(5) 0.03(3) Uiso 0.125 1 d D . P D 2
H1SC H 0.678420 0.534143 1.030432 0.037 Uiso 0.125 1 calc R . P D 2
H1SD H 0.843248 0.540340 0.997767 0.037 Uiso 0.125 1 calc R . P D 2
C40B C -0.036(14) -0.250(5) 1.073(6) 0.17(3) Uiso 0.5 1 d D . P E 2
H40A H -0.136700 -0.255417 1.093216 0.248 Uiso 0.5 1 calc GR . P E 2
H40B H 0.005809 -0.270690 1.123239 0.248 Uiso 0.5 1 calc GR . P E 2
H40C H 0.001245 -0.290153 1.041642 0.248 Uiso 0.5 1 calc GR . P E 2
C40A C -0.026(13) -0.231(6) 1.102(5) 0.17(3) Uiso 0.5 1 d D . P E 1
H40D H -0.104899 -0.217068 1.141564 0.248 Uiso 0.5 1 calc GR . P E 1
H40E H 0.057480 -0.244155 1.125043 0.248 Uiso 0.5 1 calc GR . P E 1
H40F H -0.042853 -0.287229 1.094878 0.248 Uiso 0.5 1 calc GR . P E 1


_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 Cl1 2.381(7) . ?
Pt1 N1 2.019(18) . ?
Pt1 N2 2.052(15) . ?
Pt1 C7 1.866(18) . ?
Pt2 Cl2 2.367(6) . ?
Pt2 N3 2.043(15) . ?
Pt2 N4 1.996(16) . ?
Pt2 C17 1.906(18) . ?
F1 C11 1.35(2) . ?
F2 C9 1.54(2) . ?
F3 C21 1.53(2) . ?
F4 C19 1.33(3) . ?
O1 C10 1.36(3) . ?
O1 C35 1.45(3) . ?
O2 C20 1.37(3) . ?
O2 C41 1.47(3) . ?
N1 C1 1.30(3) . ?
N1 C5 1.35(3) . ?
N2 C12 1.35(2) . ?
N2 C15 1.33(2) . ?
N3 C14 1.35(2) . ?
N3 C15 1.33(2) . ?
N4 C22 1.38(3) . ?
N4 C26 1.36(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.38(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.37(4) . ?
C3 C4 1.39(3) . ?
C3 C31 1.58(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.43(3) . ?
C5 C6 1.42(3) . ?
C6 C7 1.41(2) . ?
C6 C11 1.38(3) . ?
C7 C8 1.34(2) . ?
C8 C9 1.25(3) . ?
C8 C12 1.40(2) . ?
C9 C10 1.47(3) . ?
C10 C11 1.41(3) . ?
C12 C13 1.35(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.39(3) . ?
C14 C16 1.32(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.39(3) . ?
C16 C21 1.31(3) . ?
C17 C18 1.37(2) . ?
C18 C19 1.40(3) . ?
C18 C22 1.44(3) . ?
C19 C20 1.38(3) . ?
C20 C21 1.48(3) . ?
C22 C23 1.41(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.41(3) . ?
C24 C25 1.34(3) . ?
C24 C27 1.57(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.37(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.45(3) . ?
C27 C29 1.50(3) . ?
C27 C30 1.53(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.53(4) . ?
C31 C33 1.48(4) . ?
C31 C34 1.50(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.51(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.45(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.46(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.59(4) . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40B 1.54(6) . ?
C39 C40A 1.54(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.51(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.54(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.48(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.54(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.48(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Cl3 C1S 1.70(5) . ?
Cl3 C1SA 1.70(5) . ?
Cl4 C1S 1.70(5) . ?
Cl4A C1SA 1.70(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1SA H1SC 0.9900 . ?
C1SA H1SD 0.9900 . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 Cl1 101.5(6) . . ?
N1 Pt1 N2 159.5(7) . . ?
N2 Pt1 Cl1 99.0(5) . . ?
C7 Pt1 Cl1 177.2(5) . . ?
C7 Pt1 N1 79.3(7) . . ?
C7 Pt1 N2 80.4(7) . . ?
N3 Pt2 Cl2 99.7(5) . . ?
N4 Pt2 Cl2 99.6(6) . . ?
N4 Pt2 N3 160.8(7) . . ?
C17 Pt2 Cl2 178.1(5) . . ?
C17 Pt2 N3 80.9(7) . . ?
C17 Pt2 N4 79.9(8) . . ?
C10 O1 C35 113.8(16) . . ?
C20 O2 C41 113.5(18) . . ?
C1 N1 Pt1 124.7(16) . . ?
C1 N1 C5 120(2) . . ?
C5 N1 Pt1 115.6(15) . . ?
C12 N2 Pt1 114.0(11) . . ?
C15 N2 Pt1 125.6(13) . . ?
C15 N2 C12 120.5(16) . . ?
C14 N3 Pt2 115.1(12) . . ?
C15 N3 Pt2 125.6(13) . . ?
C15 N3 C14 119.3(16) . . ?
C22 N4 Pt2 115.4(13) . . ?
C26 N4 Pt2 127.5(16) . . ?
C26 N4 C22 116.7(18) . . ?
N1 C1 H1 117.2 . . ?
N1 C1 C2 126(2) . . ?
C2 C1 H1 117.2 . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117(2) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 C4 119(2) . . ?
C2 C3 C31 122(2) . . ?
C4 C3 C31 119(2) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120(2) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 118(2) . . ?
N1 C5 C6 114.0(17) . . ?
C6 C5 C4 127.6(19) . . ?
C7 C6 C5 111.2(17) . . ?
C11 C6 C5 130.5(18) . . ?
C11 C6 C7 118.1(18) . . ?
C6 C7 Pt1 119.7(13) . . ?
C8 C7 Pt1 116.0(13) . . ?
C8 C7 C6 124.3(18) . . ?
C7 C8 C12 119.2(18) . . ?
C9 C8 C7 111.0(18) . . ?
C9 C8 C12 129.7(19) . . ?
C8 C9 F2 123.8(17) . . ?
C8 C9 C10 137(2) . . ?
C10 C9 F2 99.0(16) . . ?
O1 C10 C9 134(2) . . ?
O1 C10 C11 119.7(19) . . ?
C11 C10 C9 106.1(18) . . ?
F1 C11 C6 121(2) . . ?
F1 C11 C10 116.0(19) . . ?
C6 C11 C10 123.2(19) . . ?
N2 C12 C8 110.6(16) . . ?
N2 C12 C13 119.4(17) . . ?
C13 C12 C8 130(2) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119(2) . . ?
C14 C13 H13 120.4 . . ?
N3 C14 C13 119.6(17) . . ?
C16 C14 N3 108.5(18) . . ?
C16 C14 C13 132(2) . . ?
N2 C15 N3 122.0(18) . . ?
N2 C15 H15 119.0 . . ?
N3 C15 H15 119.0 . . ?
C14 C16 C17 126(2) . . ?
C21 C16 C14 129(2) . . ?
C21 C16 C17 105(2) . . ?
C16 C17 Pt2 109.6(14) . . ?
C18 C17 Pt2 118.7(14) . . ?
C18 C17 C16 131.3(19) . . ?
C17 C18 C19 115(2) . . ?
C17 C18 C22 112.5(18) . . ?
C19 C18 C22 132(2) . . ?
F4 C19 C18 119(2) . . ?
F4 C19 C20 118(2) . . ?
C20 C19 C18 123(2) . . ?
O2 C20 C19 119(2) . . ?
O2 C20 C21 132(2) . . ?
C19 C20 C21 109(2) . . ?
C16 C21 F3 123.1(19) . . ?
C16 C21 C20 136(2) . . ?
C20 C21 F3 101.0(17) . . ?
N4 C22 C18 112.8(16) . . ?
N4 C22 C23 120.8(18) . . ?
C23 C22 C18 126(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(19) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C27 120(2) . . ?
C25 C24 C23 117.0(19) . . ?
C25 C24 C27 123(2) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122(2) . . ?
C26 C25 H25 118.9 . . ?
N4 C26 C25 123(2) . . ?
N4 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C28 C27 C24 112.8(19) . . ?
C28 C27 C29 111(2) . . ?
C28 C27 C30 111(2) . . ?
C29 C27 C24 108.3(19) . . ?
C29 C27 C30 107.8(19) . . ?
C30 C27 C24 105.9(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C3 111(2) . . ?
C33 C31 C3 107(2) . . ?
C33 C31 C32 110(2) . . ?
C33 C31 C34 110(2) . . ?
C34 C31 C3 109(2) . . ?
C34 C31 C32 109(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 H35A 109.7 . . ?
O1 C35 H35B 109.7 . . ?
O1 C35 C36 109.8(19) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 C35 115(2) . . ?
C37 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C36 C37 H37A 107.8 . . ?
C36 C37 H37B 107.8 . . ?
C36 C37 C38 118(3) . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 H37A 107.8 . . ?
C38 C37 H37B 107.8 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C37 C38 C39 110(3) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C38 C39 H39C 112.3 . . ?
C38 C39 H39D 112.3 . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39C C39 H39D 109.9 . . ?
H39A C39 H39B 107.7 . . ?
C40B C39 C38 97(6) . . ?
C40B C39 H39C 112.3 . . ?
C40B C39 H39D 112.3 . . ?
C40A C39 C38 114(6) . . ?
C40A C39 H39A 108.8 . . ?
C40A C39 H39B 108.8 . . ?
O2 C41 H41A 110.4 . . ?
O2 C41 H41B 110.4 . . ?
O2 C41 C42 106(2) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 C43 111(2) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 C42 112(2) . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C43 C44 C45 114(2) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 112(2) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl3 C1S Cl4 113(5) . . ?
Cl3 C1S H1SA 109.0 . . ?
Cl3 C1S H1SB 109.0 . . ?
Cl4 C1S H1SA 109.0 . . ?
Cl4 C1S H1SB 109.0 . . ?
H1SA C1S H1SB 107.8 . . ?
Cl3 C1SA Cl4A 106(5) . . ?
Cl3 C1SA H1SC 110.4 . . ?
Cl3 C1SA H1SD 110.4 . . ?
Cl4A C1SA H1SC 110.4 . . ?
Cl4A C1SA H1SD 110.4 . . ?
H1SC C1SA H1SD 108.6 . . ?
C39 C40B H40A 109.5 . . ?
C39 C40B H40B 109.5 . . ?
C39 C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 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
C2 C3 C31 C32 -173(2) . . . . ?
C2 C3 C31 C33 66(3) . . . . ?
C2 C3 C31 C34 -54(3) . . . . ?
C4 C3 C31 C32 9(3) . . . . ?
C4 C3 C31 C33 -111(2) . . . . ?
C4 C3 C31 C34 129(2) . . . . ?
C4 C5 C6 C7 173.8(16) . . . . ?
C4 C5 C6 C11 -1(3) . . . . ?
C7 C6 C5 N1 -4(2) . . . . ?
C7 C8 C12 N2 0(2) . . . . ?
C7 C8 C12 C13 -179.7(18) . . . . ?
C9 C8 C12 N2 176.2(19) . . . . ?
C9 C8 C12 C13 -3(3) . . . . ?
C9 C10 O1 C35 86(3) . . . . ?
C11 C6 C5 N1 -179.1(18) . . . . ?
C11 C10 O1 C35 -101(2) . . . . ?
C13 C14 C16 C17 -176(2) . . . . ?
C13 C14 C16 C21 1(4) . . . . ?
C17 C16 C14 N3 3(3) . . . . ?
C17 C18 C22 N4 -9(2) . . . . ?
C17 C18 C22 C23 167.5(17) . . . . ?
C19 C18 C22 N4 179(2) . . . . ?
C19 C18 C22 C23 -5(3) . . . . ?
C19 C20 O2 C41 -115(2) . . . . ?
C21 C16 C14 N3 -180(2) . . . . ?
C21 C20 O2 C41 70(3) . . . . ?
C23 C24 C27 C28 4(3) . . . . ?
C23 C24 C27 C29 128(2) . . . . ?
C23 C24 C27 C30 -117(2) . . . . ?
C25 C24 C27 C28 -177(2) . . . . ?
C25 C24 C27 C29 -54(3) . . . . ?
C25 C24 C27 C30 62(3) . . . . ?
C35 C36 C37 C38 -178(3) . . . . ?
C36 C37 C38 C39 -179(3) . . . . ?
C37 C36 C35 O1 67(3) . . . . ?
C41 C42 C43 C44 175(2) . . . . ?
C42 C41 O2 C20 177(2) . . . . ?
C42 C43 C44 C45 176(3) . . . . ?
C43 C42 C41 O2 177(2) . . . . ?
C43 C44 C45 C46 174(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
