# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_23srv209
_database_code_depnum_ccdc_archive 'CCDC 2365020'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H56 Cl6 N4 Pt2, 2.5(C3 H6 O)'
_chemical_formula_sum            'C69.50 H71 Cl6 N4 O2.50 Pt2'
_chemical_formula_weight         1605.18
_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'
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                   11.9989(3)
_cell_length_b                   15.3185(4)
_cell_length_c                   21.3676(5)
_cell_angle_alpha                74.3417(9)
_cell_angle_beta                 85.7026(10)
_cell_angle_gamma                71.9046(9)
_cell_volume                     3594.51(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_T_max  0.2671
_exptl_absorpt_correction_T_min  0.2080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.7787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            131810
_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         29.999
_diffrn_reflns_theta_min         1.956
_diffrn_ambient_temperature      120.00
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA 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- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15465
_reflns_number_total             20946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.40A (Bruker AXS, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.40A (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.512
_refine_diff_density_min         -3.297
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         20946
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.046
_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)+(0.0338P)²+14.6994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C7S-C8S = C7S-C9S
 1.46 with sigma of 0.02
 O3A-C7S
 1.22 with sigma of 0.02
 C8S-O3A = C9S-O3A
 2.3 with sigma of 0.04
 C24-C54 \\sim C24-C54A
 with sigma of 0.004
 O1-C1S \\sim O1-C70 \\sim O2-C4S
 with sigma of 0.002
 C55-C61 \\sim C55A-C61A \\sim C62-C57 \\sim C59A-C60A \\sim C59-C60
 with sigma of 0.004
 C5S-C4S \\sim C6S-C4S \\sim C3SA-C70 \\sim C3S-C1S \\sim C2S-C1S \\sim C2SA-C70
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C4S) \\sim Ueq, Uanis(C6S) \\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(C9S) \\sim Ueq, Uanis(C1S) \\sim Ueq,
Uanis(C3SA) \\sim Ueq, Uanis(C2SA) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C3S)
\\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.009
Uanis(C8S) \\sim Ueq, Uanis(C7S) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C36)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.008
Uanis(C54) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C58A) \\sim Ueq,
Uanis(C57A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C55A) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C61A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.009
Uanis(C8S) = Uanis(C7S) = Uanis(O3A)
4. Others
 Fixed Sof: C54(0.5) C59(0.5) C58(0.5) H58(0.5) C57(0.5) C56(0.5) H56(0.5)
 C55(0.5) C54A(0.5) C59A(0.5) C58A(0.5) H58A(0.5) C57A(0.5) C56A(0.5) H56A(0.5)
 C55A(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C60A(0.5) H60D(0.5) H60E(0.5)
 H60F(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) C61A(0.5) H61D(0.5) H61E(0.5)
 H61F(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5) C62A(0.5) H62D(0.5) H62E(0.5)
 H62F(0.5) C1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) C2SA(0.5) H2SD(0.5)
 H2SE(0.5) H2SF(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) H3SC(0.5) C3SA(0.5) H3SD(0.5)
 H3SE(0.5) H3SF(0.5) C70(0.5) O2(0.8) O2A(0.2) C4S(0.8) C4SA(0.2) H5SA(0.8)
 H5SB(0.8) H5SC(0.8) H5SD(0.2) H5SE(0.2) H5SF(0.2) H6SA(0.8) H6SB(0.8)
 H6SC(0.8) H6SD(0.2) H6SE(0.2) H6SF(0.2) O3A(0.5) C7S(0.5) C8S(0.5) H8SA(0.5)
 H8SB(0.5) H8SC(0.5) C9S(0.5) H9SA(0.5) H9SB(0.5) H9SC(0.5)
5.a Riding coordinates:
 C5S(H5SA,H5SB,H5SC), C5S(H5SD,H5SE,H5SF), C6S(H6SA,H6SB,H6SC), C6S(H6SD,H6SE,
 H6SF), C8S(H8SA,H8SB,H8SC), C9S(H9SA,H9SB,H9SC)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C9(H9), C11(H11), C13(H13), C15(H15), C19(H19),
 C21(H21), C23(H23), C25(H25), C26(H26), C29(H29), C31(H31), C38(H38), C40(H40),
  C47(H47), C49(H49), C58(H58), C56(H56), C58A(H58A), C56A(H56A)
5.c Fitted hexagon refined as free rotating group:
 C54(C59,C58,C57,C56,C55), C54A(C59A,C58A,C57A,C56A,C55A)
5.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C), C60A(H60D,H60E,H60F),
 C61(H61A,H61B,H61C), C61A(H61D,H61E,H61F), C62(H62A,H62B,H62C), C62A(H62D,H62E,
 H62F), C2S(H2SA,H2SB,H2SC), C2SA(H2SD,H2SE,H2SF), C3S(H3SA,H3SB,H3SC),
 C3SA(H3SD,H3SE,H3SF)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.88198(2) 0.27866(2) 0.19814(2) 0.02572(6) Uani 1 1 d . . . . .
Pt2 Pt 0.82722(2) 0.36191(2) 0.46195(2) 0.02189(5) Uani 1 1 d . . . . .
Cl1 Cl 0.84913(15) 0.13604(13) 0.24898(9) 0.0459(4) Uani 1 1 d . . . . .
Cl2 Cl 0.67707(12) 0.36423(13) 0.20555(9) 0.0474(4) Uani 1 1 d . . . . .
Cl3 Cl 0.92451(15) 0.41930(12) 0.14876(9) 0.0456(4) Uani 1 1 d . . . . .
Cl4 Cl 0.79063(12) 0.21813(10) 0.50316(8) 0.0360(3) Uani 1 1 d . . . . .
Cl5 Cl 0.63385(11) 0.43369(11) 0.41117(7) 0.0354(3) Uani 1 1 d . . . . .
Cl6 Cl 0.87407(12) 0.50246(10) 0.42080(7) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.8811(4) 0.2540(3) 0.1095(2) 0.0288(10) Uani 1 1 d . . . . .
N2 N 0.9388(3) 0.2788(3) 0.2853(2) 0.0223(9) Uani 1 1 d . . . . .
N3 N 0.9173(4) 0.3099(3) 0.3880(2) 0.0237(9) Uani 1 1 d . . . . .
N4 N 0.7899(4) 0.3919(3) 0.5493(2) 0.0229(9) Uani 1 1 d . . . . .
C1 C 0.7853(5) 0.2761(4) 0.0729(3) 0.0354(14) Uani 1 1 d . . . . .
H1 H 0.710787 0.307657 0.087562 0.043 Uiso 1 1 calc R U . . .
C2 C 0.7939(5) 0.2537(4) 0.0142(3) 0.0339(13) Uani 1 1 d . . . . .
H2 H 0.724999 0.267847 -0.010501 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9021(5) 0.2105(4) -0.0091(3) 0.0314(13) Uani 1 1 d . . . . .
C4 C 1.0007(5) 0.1902(4) 0.0284(3) 0.0334(13) Uani 1 1 d . . . . .
H4 H 1.076333 0.162847 0.012835 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9890(4) 0.2098(4) 0.0887(3) 0.0280(12) Uani 1 1 d . . . . .
C6 C 1.0852(5) 0.1876(4) 0.1353(3) 0.0276(12) Uani 1 1 d . . . . .
C7 C 1.0477(4) 0.2135(4) 0.1917(3) 0.0233(10) Uani 1 1 d . . . . .
C8 C 1.1207(4) 0.1993(4) 0.2434(3) 0.0236(10) Uani 1 1 d . . . . .
C9 C 1.2405(4) 0.1585(4) 0.2367(3) 0.0247(11) Uani 1 1 d . . . . .
H9 H 1.292941 0.147582 0.271141 0.030 Uiso 1 1 calc R U . . .
C10 C 1.2832(4) 0.1338(4) 0.1794(3) 0.0252(11) Uani 1 1 d . . . . .
C11 C 1.2066(4) 0.1472(4) 0.1288(3) 0.0255(11) Uani 1 1 d . . . . .
H11 H 1.236627 0.128977 0.090287 0.031 Uiso 1 1 calc R U . . .
C12 C 1.0570(4) 0.2343(4) 0.2973(3) 0.0253(11) Uani 1 1 d . . . . .
C13 C 1.1059(4) 0.2262(4) 0.3552(2) 0.0220(10) Uani 1 1 d . . . . .
H13 H 1.187162 0.194918 0.363603 0.026 Uiso 1 1 calc R U . . .
C14 C 1.0353(4) 0.2640(4) 0.4013(3) 0.0249(11) Uani 1 1 d . . . . .
C15 C 0.8734(4) 0.3149(4) 0.3311(3) 0.0234(10) Uani 1 1 d . . . . .
H15 H 0.791918 0.345408 0.322807 0.028 Uiso 1 1 calc R U . . .
C16 C 1.0721(4) 0.2626(4) 0.4647(2) 0.0210(10) Uani 1 1 d . . . . .
C17 C 0.9825(4) 0.3055(4) 0.5012(2) 0.0219(10) Uani 1 1 d . . . . .
C18 C 0.9957(4) 0.3137(4) 0.5627(3) 0.0236(11) Uani 1 1 d . . . . .
C19 C 1.1082(4) 0.2746(4) 0.5901(3) 0.0252(11) Uani 1 1 d . . . . .
H19 H 1.121397 0.277937 0.632560 0.030 Uiso 1 1 calc R U . . .
C20 C 1.2021(4) 0.2301(4) 0.5545(3) 0.0239(11) Uani 1 1 d . . . . .
C21 C 1.1840(4) 0.2225(4) 0.4926(3) 0.0238(11) Uani 1 1 d . . . . .
H21 H 1.247326 0.190195 0.469795 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8855(4) 0.3631(4) 0.5903(3) 0.0221(10) Uani 1 1 d . . . . .
C23 C 0.8716(5) 0.3789(4) 0.6506(3) 0.0264(11) Uani 1 1 d . . . . .
H23 H 0.938168 0.358985 0.678272 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7615(5) 0.4240(4) 0.6725(3) 0.0298(12) Uani 1 1 d D . . . .
C25 C 0.6664(5) 0.4517(4) 0.6296(3) 0.0293(12) Uani 1 1 d . . . . .
H25 H 0.589916 0.481900 0.642763 0.035 Uiso 1 1 calc R U . . .
C26 C 0.6825(4) 0.4356(4) 0.5690(3) 0.0263(11) Uani 1 1 d . . . . .
H26 H 0.617189 0.455561 0.540403 0.032 Uiso 1 1 calc R U . . .
C27 C 0.9093(5) 0.1838(5) -0.0732(3) 0.0378(15) Uani 1 1 d . . . . .
C28 C 0.8736(5) 0.1110(5) -0.0785(3) 0.0415(16) Uani 1 1 d . . . . .
C29 C 0.8843(5) 0.0891(5) -0.1386(4) 0.0440(17) Uani 1 1 d . . . . .
H29 H 0.859967 0.037485 -0.142683 0.053 Uiso 1 1 calc R U . . .
C30 C 0.9293(5) 0.1409(5) -0.1924(3) 0.0440(17) Uani 1 1 d . . . . .
C31 C 0.9671(6) 0.2119(5) -0.1853(3) 0.0421(16) Uani 1 1 d . . . . .
H31 H 0.998236 0.247524 -0.221996 0.051 Uiso 1 1 calc R U . . .
C32 C 0.9622(6) 0.2353(5) -0.1254(3) 0.0390(15) Uani 1 1 d . . . . .
C33 C 1.0078(7) 0.3143(5) -0.1205(3) 0.0530(19) Uani 1 1 d . . . . .
H33A H 1.085571 0.287183 -0.099830 0.079 Uiso 1 1 calc R U . . .
H33B H 0.954108 0.352703 -0.094393 0.079 Uiso 1 1 calc R U . . .
H33C H 1.013469 0.354566 -0.164161 0.079 Uiso 1 1 calc R U . . .
C34 C 0.8252(7) 0.0525(6) -0.0208(4) 0.056(2) Uani 1 1 d . . . . .
H34A H 0.886027 0.020067 0.012957 0.083 Uiso 1 1 calc R U . . .
H34B H 0.800234 0.005223 -0.034399 0.083 Uiso 1 1 calc R U . . .
H34C H 0.757860 0.094317 -0.003524 0.083 Uiso 1 1 calc R U . . .
C35 C 0.9348(6) 0.1153(6) -0.2566(4) 0.055(2) Uani 1 1 d . . . . .
H35A H 0.959995 0.045995 -0.248803 0.082 Uiso 1 1 calc R U . . .
H35B H 0.990891 0.141499 -0.285132 0.082 Uiso 1 1 calc R U . . .
H35C H 0.857010 0.142035 -0.277227 0.082 Uiso 1 1 calc R U . . .
C36 C 1.4136(5) 0.0951(4) 0.1721(2) 0.0257(11) Uani 1 1 d . U . . .
C37 C 1.4620(6) 0.0019(5) 0.1666(4) 0.0492(18) Uani 1 1 d . . . . .
C38 C 1.5838(6) -0.0325(6) 0.1602(4) 0.056(2) Uani 1 1 d . . . . .
H38 H 1.617781 -0.095999 0.156970 0.067 Uiso 1 1 calc R U . . .
C39 C 1.6564(5) 0.0229(6) 0.1585(3) 0.050(2) Uani 1 1 d . . . . .
C40 C 1.6043(5) 0.1141(6) 0.1645(3) 0.0472(17) Uani 1 1 d . . . . .
H40 H 1.652634 0.153037 0.163894 0.057 Uiso 1 1 calc R U . . .
C41 C 1.4837(5) 0.1516(5) 0.1713(3) 0.0420(15) Uani 1 1 d . . . . .
C42 C 1.4347(7) 0.2532(5) 0.1765(5) 0.063(2) Uani 1 1 d . . . . .
H42A H 1.372529 0.288702 0.143848 0.094 Uiso 1 1 calc R U . . .
H42B H 1.497425 0.283190 0.169061 0.094 Uiso 1 1 calc R U . . .
H42C H 1.402421 0.253438 0.220004 0.094 Uiso 1 1 calc R U . . .
C43 C 1.3907(7) -0.0636(6) 0.1691(6) 0.079(3) Uani 1 1 d . . . . .
H43A H 1.327795 -0.053304 0.200740 0.119 Uiso 1 1 calc R U . . .
H43B H 1.441135 -0.129715 0.182054 0.119 Uiso 1 1 calc R U . . .
H43C H 1.356635 -0.050805 0.126045 0.119 Uiso 1 1 calc R U . . .
C44 C 1.7872(6) -0.0176(8) 0.1533(4) 0.081(3) Uani 1 1 d . . . . .
H44A H 1.822817 0.034102 0.143178 0.122 Uiso 1 1 calc R U . . .
H44B H 1.804920 -0.050675 0.118750 0.122 Uiso 1 1 calc R U . . .
H44C H 1.818930 -0.062500 0.194744 0.122 Uiso 1 1 calc R U . . .
C45 C 1.3241(4) 0.1904(4) 0.5822(3) 0.0246(11) Uani 1 1 d . . . . .
C46 C 1.3559(5) 0.1064(4) 0.6319(3) 0.0289(12) Uani 1 1 d . . . . .
C47 C 1.4722(5) 0.0696(4) 0.6547(3) 0.0359(14) Uani 1 1 d . . . . .
H47 H 1.494581 0.012647 0.688685 0.043 Uiso 1 1 calc R U . . .
C48 C 1.5550(5) 0.1148(5) 0.6284(3) 0.0419(16) Uani 1 1 d . . . . .
C49 C 1.5203(5) 0.1991(5) 0.5812(3) 0.0394(15) Uani 1 1 d . . . . .
H49 H 1.575943 0.232180 0.565028 0.047 Uiso 1 1 calc R U . . .
C50 C 1.4068(4) 0.2377(4) 0.5565(3) 0.0307(12) Uani 1 1 d . . . . .
C51 C 1.3747(5) 0.3296(4) 0.5039(3) 0.0383(15) Uani 1 1 d . . . . .
H51A H 1.311722 0.377329 0.519194 0.058 Uiso 1 1 calc R U . . .
H51B H 1.348011 0.319128 0.465085 0.058 Uiso 1 1 calc R U . . .
H51C H 1.443475 0.352287 0.493222 0.058 Uiso 1 1 calc R U . . .
C52 C 1.2682(5) 0.0551(5) 0.6615(3) 0.0411(15) Uani 1 1 d . . . . .
H52A H 1.211360 0.092747 0.686833 0.062 Uiso 1 1 calc R U . . .
H52B H 1.309141 -0.007081 0.690007 0.062 Uiso 1 1 calc R U . . .
H52C H 1.227134 0.046172 0.626849 0.062 Uiso 1 1 calc R U . . .
C53 C 1.6822(6) 0.0719(6) 0.6510(4) 0.066(3) Uani 1 1 d . . . . .
H53A H 1.722563 0.023049 0.628462 0.100 Uiso 1 1 calc R U . . .
H53B H 1.685365 0.043175 0.697949 0.100 Uiso 1 1 calc R U . . .
H53C H 1.720543 0.121916 0.640993 0.100 Uiso 1 1 calc R U . . .
C54 C 0.7480(9) 0.4462(8) 0.7383(3) 0.032(4) Uani 0.5 1 d DG U P A 1
C59 C 0.6777(9) 0.4075(7) 0.7852(4) 0.027(3) Uani 0.5 1 d DG U P A 1
C58 C 0.6661(8) 0.4268(6) 0.8457(3) 0.031(3) Uani 0.5 1 d G U P A 1
H58 H 0.618075 0.400388 0.877747 0.037 Uiso 0.5 1 calc R U P A 1
C57 C 0.7249(8) 0.4849(6) 0.8592(2) 0.031(3) Uani 0.5 1 d DG U P A 1
C56 C 0.7953(8) 0.5236(6) 0.8123(3) 0.031(3) Uani 0.5 1 d G U P A 1
H56 H 0.835463 0.563267 0.821586 0.037 Uiso 0.5 1 calc R U P A 1
C55 C 0.8068(8) 0.5042(7) 0.7518(3) 0.025(2) Uani 0.5 1 d DG U P A 1
C54A C 0.7320(12) 0.4350(10) 0.7404(3) 0.031(4) Uani 0.5 1 d DG U P A 2
C59A C 0.6610(12) 0.3891(9) 0.7820(5) 0.057(5) Uani 0.5 1 d DG U P A 2
C58A C 0.6319(11) 0.4074(9) 0.8424(5) 0.072(6) Uani 0.5 1 d G U P A 2
H58A H 0.583391 0.376068 0.870866 0.086 Uiso 0.5 1 calc R U P A 2
C57A C 0.6738(11) 0.4717(9) 0.8611(3) 0.059(4) Uani 0.5 1 d G U P A 2
C56A C 0.7448(11) 0.5176(8) 0.8195(5) 0.059(4) Uani 0.5 1 d G U P A 2
H56A H 0.773461 0.561485 0.832324 0.070 Uiso 0.5 1 calc R U P A 2
C55A C 0.7739(10) 0.4992(9) 0.7591(4) 0.056(5) Uani 0.5 1 d DG U P A 2
C60 C 0.6178(17) 0.3388(13) 0.7742(10) 0.050(4) Uani 0.5 1 d D U P A 1
H60A H 0.548957 0.374234 0.745948 0.075 Uiso 0.5 1 calc R U P A 1
H60B H 0.593221 0.304891 0.815994 0.075 Uiso 0.5 1 calc R U P A 1
H60C H 0.672658 0.292859 0.753456 0.075 Uiso 0.5 1 calc R U P A 1
C60A C 0.6256(19) 0.3144(14) 0.7606(11) 0.070(6) Uani 0.5 1 d D U P A 2
H60D H 0.547576 0.342980 0.740285 0.105 Uiso 0.5 1 calc R U P A 2
H60E H 0.624099 0.261782 0.798429 0.105 Uiso 0.5 1 calc R U P A 2
H60F H 0.682468 0.290433 0.729119 0.105 Uiso 0.5 1 calc R U P A 2
C61 C 0.8905(15) 0.5452(14) 0.7050(9) 0.051(4) Uani 0.5 1 d D U P A 1
H61A H 0.945423 0.494805 0.688068 0.076 Uiso 0.5 1 calc R U P A 1
H61B H 0.934341 0.571923 0.727805 0.076 Uiso 0.5 1 calc R U P A 1
H61C H 0.845862 0.595474 0.668855 0.076 Uiso 0.5 1 calc R U P A 1
C61A C 0.8469(16) 0.5538(14) 0.7132(10) 0.059(5) Uani 0.5 1 d D U P A 2
H61D H 0.927441 0.512161 0.712632 0.088 Uiso 0.5 1 calc R U P A 2
H61E H 0.847226 0.608923 0.728023 0.088 Uiso 0.5 1 calc R U P A 2
H61F H 0.813064 0.575474 0.669276 0.088 Uiso 0.5 1 calc R U P A 2
C62 C 0.7107(16) 0.5061(11) 0.9254(5) 0.053(4) Uani 0.5 1 d D U P A 1
H62A H 0.646329 0.484857 0.948617 0.079 Uiso 0.5 1 calc R U P A 1
H62B H 0.693043 0.574758 0.919667 0.079 Uiso 0.5 1 calc R U P A 1
H62C H 0.783537 0.472532 0.950628 0.079 Uiso 0.5 1 calc R U P A 1
C62A C 0.628(3) 0.494(2) 0.9234(12) 0.120(9) Uani 0.5 1 d . U P A 2
H62D H 0.586052 0.561639 0.915381 0.179 Uiso 0.5 1 calc R U P A 2
H62E H 0.694039 0.477239 0.953421 0.179 Uiso 0.5 1 calc R U P A 2
H62F H 0.575091 0.456561 0.942578 0.179 Uiso 0.5 1 calc R U P A 2
O1 O 1.3843(4) 0.1818(4) 0.3672(3) 0.0650(16) Uani 1 1 d D . . . .
C1S C 1.4805(9) 0.1563(11) 0.3926(7) 0.057(4) Uani 0.5 1 d D U P B 1
C2S C 1.555(2) 0.2174(16) 0.3650(13) 0.111(8) Uani 0.5 1 d D U P B 1
H2SA H 1.622020 0.182679 0.342806 0.167 Uiso 0.5 1 calc R U P B 1
H2SB H 1.584430 0.235113 0.399946 0.167 Uiso 0.5 1 calc R U P B 1
H2SC H 1.509668 0.274970 0.333765 0.167 Uiso 0.5 1 calc R U P B 1
C2SA C 1.495(2) 0.2948(12) 0.3317(10) 0.090(6) Uani 0.5 1 d D U P B 2
H2SD H 1.551017 0.280856 0.297354 0.135 Uiso 0.5 1 calc R U P B 2
H2SE H 1.527895 0.320504 0.360706 0.135 Uiso 0.5 1 calc R U P B 2
H2SF H 1.421779 0.341647 0.312193 0.135 Uiso 0.5 1 calc R U P B 2
C3S C 1.522(2) 0.0799(13) 0.4526(8) 0.098(7) Uani 0.5 1 d D U P B 1
H3SA H 1.514126 0.107889 0.489451 0.147 Uiso 0.5 1 calc R U P B 1
H3SB H 1.604054 0.044905 0.447779 0.147 Uiso 0.5 1 calc R U P B 1
H3SC H 1.474207 0.036356 0.460208 0.147 Uiso 0.5 1 calc R U P B 1
C3SA C 1.5678(16) 0.1398(14) 0.4128(10) 0.092(6) Uani 0.5 1 d D U P B 2
H3SD H 1.547617 0.081548 0.434183 0.137 Uiso 0.5 1 calc R U P B 2
H3SE H 1.581133 0.169322 0.445757 0.137 Uiso 0.5 1 calc R U P B 2
H3SF H 1.639197 0.124053 0.387342 0.137 Uiso 0.5 1 calc R U P B 2
C70 C 1.4706(8) 0.2066(8) 0.3693(6) 0.036(3) Uani 0.5 1 d D U P B 2
O2 O 0.8521(5) 0.6777(5) 0.2730(3) 0.0545(16) Uani 0.8 1 d D U P C 1
O2A O 0.629(3) 0.731(2) 0.1631(15) 0.074(8) Uiso 0.2 1 d . . P D 2
C4S C 0.7665(6) 0.6522(5) 0.2709(4) 0.0394(18) Uani 0.8 1 d D U P C 1
C4SA C 0.672(3) 0.683(2) 0.2184(16) 0.041(7) Uiso 0.2 1 d . . P D 2
C5S C 0.7657(10) 0.5661(6) 0.2525(5) 0.088(3) Uani 1 1 d D U . . .
H5SA H 0.839689 0.541385 0.231265 0.132 Uiso 0.8 1 d R U P C 1
H5SB H 0.700149 0.581585 0.222665 0.132 Uiso 0.8 1 d R U P C 1
H5SC H 0.757139 0.517796 0.291775 0.132 Uiso 0.8 1 d R U P C 1
H5SD H 0.829809 0.569485 0.276705 0.132 Uiso 0.2 1 d R U P C 2
H5SE H 0.798149 0.536165 0.217285 0.132 Uiso 0.2 1 d R U P C 2
H5SF H 0.721259 0.528185 0.281895 0.132 Uiso 0.2 1 d R U P C 2
C6S C 0.6519(8) 0.7062(7) 0.2919(5) 0.093(3) Uani 1 1 d D U . . .
H6SA H 0.616214 0.661457 0.321507 0.140 Uiso 0.8 1 d R U P C 1
H6SB H 0.600574 0.741167 0.253857 0.140 Uiso 0.8 1 d R U P C 1
H6SC H 0.662414 0.751067 0.314307 0.140 Uiso 0.8 1 d R U P C 1
H6SD H 0.569494 0.740887 0.297017 0.140 Uiso 0.2 1 d R U P C 2
H6SE H 0.701564 0.744277 0.296337 0.140 Uiso 0.2 1 d R U P C 2
H6SF H 0.673564 0.645587 0.325347 0.140 Uiso 0.2 1 d R U P C 2
O3A O 0.9819(15) 0.0116(14) 0.4363(9) 0.091(3) Uani 0.5 1 d D U P E -1
C7S C 1.0449(16) 0.0115(16) 0.4805(10) 0.091(3) Uani 0.5 1 d D U P E -1
C8S C 1.054(2) -0.008(2) 0.5487(11) 0.091(3) Uani 0.5 1 d D U P E -1
H8SA H 1.135009 -0.045635 0.562173 0.136 Uiso 0.5 1 d R U P E -1
H8SB H 1.000649 -0.043765 0.570013 0.136 Uiso 0.5 1 d R U P E -1
H8SC H 1.034399 0.052035 0.561183 0.136 Uiso 0.5 1 d R U P E -1
C9S C 1.1409(12) 0.0389(10) 0.4667(8) 0.052(4) Uani 0.5 1 d D U P E -1
H9SA H 1.167643 0.050620 0.505047 0.079 Uiso 0.5 1 d R U P E -1
H9SB H 1.122623 0.097420 0.431387 0.079 Uiso 0.5 1 d R U P E -1
H9SC H 1.202743 -0.011120 0.452957 0.079 Uiso 0.5 1 d R U 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 2.3017(17) . ?
Pt1 Cl2 2.4166(14) . ?
Pt1 Cl3 2.3217(17) . ?
Pt1 N1 2.031(5) . ?
Pt1 N2 2.032(4) . ?
Pt1 C7 1.942(5) . ?
Pt2 Cl4 2.3054(14) . ?
Pt2 Cl5 2.4327(13) . ?
Pt2 Cl6 2.3197(14) . ?
Pt2 N3 2.047(4) . ?
Pt2 N4 2.027(4) . ?
Pt2 C17 1.941(5) . ?
N1 C1 1.341(7) . ?
N1 C5 1.366(7) . ?
N2 C12 1.379(6) . ?
N2 C15 1.336(6) . ?
N3 C14 1.384(6) . ?
N3 C15 1.334(6) . ?
N4 C22 1.380(6) . ?
N4 C26 1.348(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(8) . ?
C3 C4 1.385(7) . ?
C3 C27 1.521(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(8) . ?
C5 C6 1.479(7) . ?
C6 C7 1.371(8) . ?
C6 C11 1.407(7) . ?
C7 C8 1.390(7) . ?
C8 C9 1.391(7) . ?
C8 C12 1.465(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(7) . ?
C10 C11 1.403(7) . ?
C10 C36 1.504(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.369(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(7) . ?
C14 C16 1.449(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(7) . ?
C16 C21 1.395(6) . ?
C17 C18 1.378(7) . ?
C18 C19 1.396(7) . ?
C18 C22 1.474(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.410(7) . ?
C20 C21 1.396(7) . ?
C20 C45 1.498(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(7) . ?
C24 C25 1.403(8) . ?
C24 C54 1.518(7) . ?
C24 C54A 1.508(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.346(9) . ?
C27 C32 1.414(9) . ?
C28 C29 1.400(9) . ?
C28 C34 1.511(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(10) . ?
C30 C31 1.349(10) . ?
C30 C35 1.516(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.413(9) . ?
C32 C33 1.504(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.398(8) . ?
C36 C41 1.378(8) . ?
C37 C38 1.401(9) . ?
C37 C43 1.496(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(11) . ?
C39 C40 1.379(10) . ?
C39 C44 1.505(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(8) . ?
C41 C42 1.515(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 . ?
C45 C46 1.395(7) . ?
C45 C50 1.401(7) . ?
C46 C47 1.403(8) . ?
C46 C52 1.507(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(8) . ?
C48 C49 1.373(8) . ?
C48 C53 1.519(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(7) . ?
C50 C51 1.506(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C59 1.3900 . ?
C54 C55 1.3900 . ?
C59 C58 1.3900 . ?
C59 C60 1.519(8) . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C57 C62 1.521(7) . ?
C56 H56 0.9500 . ?
C56 C55 1.3900 . ?
C55 C61 1.519(8) . ?
C54A C59A 1.3900 . ?
C54A C55A 1.3900 . ?
C59A C58A 1.3900 . ?
C59A C60A 1.521(8) . ?
C58A H58A 0.9500 . ?
C58A C57A 1.3900 . ?
C57A C56A 1.3900 . ?
C57A C62A 1.48(2) . ?
C56A H56A 0.9500 . ?
C56A C55A 1.3900 . ?
C55A C61A 1.521(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
O1 C1S 1.216(7) . ?
O1 C70 1.216(7) . ?
C1S C2S 1.476(6) . ?
C1S C3S 1.476(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2SA H2SD 0.9800 . ?
C2SA H2SE 0.9800 . ?
C2SA H2SF 0.9800 . ?
C2SA C70 1.476(6) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3SA H3SD 0.9800 . ?
C3SA H3SE 0.9800 . ?
C3SA H3SF 0.9800 . ?
C3SA C70 1.476(6) . ?
O2 C4S 1.215(7) . ?
O2A C4SA 1.26(4) . ?
C4S C5S 1.477(6) . ?
C4S C6S 1.476(6) . ?
C4SA C5S 1.78(3) . ?
C4SA C6S 1.68(3) . ?
C5S H5SA 0.9802 . ?
C5S H5SB 0.9798 . ?
C5S H5SC 0.9801 . ?
C5S H5SD 0.9798 . ?
C5S H5SE 0.9797 . ?
C5S H5SF 0.9803 . ?
C6S H6SA 0.9799 . ?
C6S H6SB 0.9801 . ?
C6S H6SC 0.9799 . ?
C6S H6SD 0.9800 . ?
C6S H6SE 0.9801 . ?
C6S H6SF 0.9799 . ?
O3A C7S 1.253(15) . ?
C7S C8S 1.413(16) . ?
C7S C9S 1.330(15) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9801 . ?
C8S H8SC 0.9800 . ?
C9S H9SA 0.9801 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9799 . ?

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
Cl1 Pt1 Cl2 91.33(7) . . ?
Cl1 Pt1 Cl3 177.19(6) . . ?
Cl3 Pt1 Cl2 91.18(6) . . ?
N1 Pt1 Cl1 91.39(14) . . ?
N1 Pt1 Cl2 99.65(13) . . ?
N1 Pt1 Cl3 89.43(14) . . ?
N1 Pt1 N2 161.23(17) . . ?
N2 Pt1 Cl1 87.67(13) . . ?
N2 Pt1 Cl2 99.11(12) . . ?
N2 Pt1 Cl3 90.69(13) . . ?
C7 Pt1 Cl1 90.33(16) . . ?
C7 Pt1 Cl2 178.26(16) . . ?
C7 Pt1 Cl3 87.15(16) . . ?
C7 Pt1 N1 80.8(2) . . ?
C7 Pt1 N2 80.43(19) . . ?
Cl4 Pt2 Cl5 91.35(5) . . ?
Cl4 Pt2 Cl6 177.11(5) . . ?
Cl6 Pt2 Cl5 91.29(5) . . ?
N3 Pt2 Cl4 88.40(13) . . ?
N3 Pt2 Cl5 98.93(12) . . ?
N3 Pt2 Cl6 90.02(13) . . ?
N4 Pt2 Cl4 90.22(13) . . ?
N4 Pt2 Cl5 99.73(12) . . ?
N4 Pt2 Cl6 90.50(13) . . ?
N4 Pt2 N3 161.31(17) . . ?
C17 Pt2 Cl4 89.27(15) . . ?
C17 Pt2 Cl5 179.11(16) . . ?
C17 Pt2 Cl6 88.08(15) . . ?
C17 Pt2 N3 80.45(19) . . ?
C17 Pt2 N4 80.89(19) . . ?
C1 N1 Pt1 125.2(4) . . ?
C1 N1 C5 120.5(5) . . ?
C5 N1 Pt1 114.3(3) . . ?
C12 N2 Pt1 114.6(3) . . ?
C15 N2 Pt1 126.7(3) . . ?
C15 N2 C12 118.6(4) . . ?
C14 N3 Pt2 113.9(3) . . ?
C15 N3 Pt2 126.9(3) . . ?
C15 N3 C14 119.2(4) . . ?
C22 N4 Pt2 114.5(3) . . ?
C26 N4 Pt2 125.5(4) . . ?
C26 N4 C22 120.1(5) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.6(5) . . ?
C2 C1 H1 119.7 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C27 119.7(5) . . ?
C4 C3 C2 118.2(6) . . ?
C4 C3 C27 122.0(5) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.1(5) . . ?
N1 C5 C6 114.0(5) . . ?
C4 C5 C6 126.0(5) . . ?
C7 C6 C5 113.3(5) . . ?
C7 C6 C11 117.2(5) . . ?
C11 C6 C5 129.4(5) . . ?
C6 C7 Pt1 117.5(4) . . ?
C6 C7 C8 124.5(5) . . ?
C8 C7 Pt1 118.0(4) . . ?
C7 C8 C9 117.8(5) . . ?
C7 C8 C12 112.8(4) . . ?
C9 C8 C12 129.4(5) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 C36 118.6(4) . . ?
C11 C10 C36 120.6(5) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
N2 C12 C8 114.1(4) . . ?
C13 C12 N2 120.6(5) . . ?
C13 C12 C8 125.3(5) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.9(5) . . ?
C14 C13 H13 120.5 . . ?
N3 C14 C16 113.9(4) . . ?
C13 C14 N3 119.7(5) . . ?
C13 C14 C16 126.4(5) . . ?
N2 C15 H15 118.5 . . ?
N3 C15 N2 123.0(4) . . ?
N3 C15 H15 118.5 . . ?
C17 C16 C14 114.2(4) . . ?
C17 C16 C21 117.6(5) . . ?
C21 C16 C14 128.2(5) . . ?
C16 C17 Pt2 117.5(4) . . ?
C18 C17 Pt2 117.5(4) . . ?
C18 C17 C16 125.0(5) . . ?
C17 C18 C19 117.1(5) . . ?
C17 C18 C22 113.5(4) . . ?
C19 C18 C22 129.3(5) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C45 120.5(5) . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 C45 118.5(4) . . ?
C16 C21 C20 119.5(5) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N4 C22 C18 113.6(5) . . ?
C23 C22 N4 120.1(4) . . ?
C23 C22 C18 126.4(5) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 116.8(5) . . ?
C23 C24 C54 121.0(6) . . ?
C23 C24 C54A 126.5(7) . . ?
C25 C24 C54 122.1(6) . . ?
C25 C24 C54A 116.2(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
N4 C26 C25 120.9(5) . . ?
N4 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C3 121.4(6) . . ?
C28 C27 C32 122.0(6) . . ?
C32 C27 C3 116.5(5) . . ?
C27 C28 C29 118.6(7) . . ?
C27 C28 C34 121.1(6) . . ?
C29 C28 C34 120.3(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.7(6) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C35 119.0(7) . . ?
C31 C30 C29 118.5(6) . . ?
C31 C30 C35 122.5(7) . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(7) . . ?
C32 C31 H31 118.8 . . ?
C27 C32 C33 123.6(6) . . ?
C31 C32 C27 116.6(6) . . ?
C31 C32 C33 119.7(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C10 119.4(5) . . ?
C41 C36 C10 119.6(5) . . ?
C41 C36 C37 121.0(6) . . ?
C36 C37 C38 118.1(6) . . ?
C36 C37 C43 123.3(6) . . ?
C38 C37 C43 118.5(7) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.2(7) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C44 120.6(8) . . ?
C40 C39 C38 117.3(6) . . ?
C40 C39 C44 122.1(8) . . ?
C39 C40 H40 118.6 . . ?
C39 C40 C41 122.8(7) . . ?
C41 C40 H40 118.6 . . ?
C36 C41 C40 118.5(6) . . ?
C36 C41 C42 122.7(6) . . ?
C40 C41 C42 118.8(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C20 120.7(5) . . ?
C46 C45 C50 120.3(5) . . ?
C50 C45 C20 118.9(5) . . ?
C45 C46 C47 118.9(5) . . ?
C45 C46 C52 121.5(5) . . ?
C47 C46 C52 119.7(5) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.1(5) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C53 120.8(6) . . ?
C49 C48 C47 118.8(5) . . ?
C49 C48 C53 120.4(6) . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C50 122.2(6) . . ?
C50 C49 H49 118.9 . . ?
C45 C50 C51 121.7(5) . . ?
C49 C50 C45 118.6(5) . . ?
C49 C50 C51 119.7(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C24 119.9(6) . . ?
C59 C54 C55 120.0 . . ?
C55 C54 C24 120.1(6) . . ?
C54 C59 C60 121.9(9) . . ?
C58 C59 C54 120.0 . . ?
C58 C59 C60 118.0(9) . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 C62 119.4(9) . . ?
C56 C57 C62 120.6(9) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C54 C55 C61 123.7(11) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 C61 116.3(11) . . ?
C59A C54A C24 123.5(9) . . ?
C59A C54A C55A 120.0 . . ?
C55A C54A C24 116.4(9) . . ?
C54A C59A C58A 120.0 . . ?
C54A C59A C60A 117.2(11) . . ?
C58A C59A C60A 122.7(11) . . ?
C59A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A C62A 115.9(15) . . ?
C56A C57A C62A 123.9(15) . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C54A C55A C61A 120.9(12) . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A C61A 119.0(12) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55A C61A H61D 109.5 . . ?
C55A C61A H61E 109.5 . . ?
C55A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57A C62A H62D 109.5 . . ?
C57A C62A H62E 109.5 . . ?
C57A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
O1 C1S C2S 115.1(14) . . ?
O1 C1S C3S 126.5(15) . . ?
C3S C1S C2S 117.8(15) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
H2SD C2SA H2SE 109.5 . . ?
H2SD C2SA H2SF 109.5 . . ?
H2SE C2SA H2SF 109.5 . . ?
C70 C2SA H2SD 109.5 . . ?
C70 C2SA H2SE 109.5 . . ?
C70 C2SA H2SF 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
H3SD C3SA H3SE 109.5 . . ?
H3SD C3SA H3SF 109.5 . . ?
H3SE C3SA H3SF 109.5 . . ?
C70 C3SA H3SD 109.5 . . ?
C70 C3SA H3SE 109.5 . . ?
C70 C3SA H3SF 109.5 . . ?
O1 C70 C2SA 128.6(12) . . ?
O1 C70 C3SA 117.5(12) . . ?
C2SA C70 C3SA 113.9(14) . . ?
O2 C4S C5S 125.9(8) . . ?
O2 C4S C6S 119.6(7) . . ?
C6S C4S C5S 114.4(8) . . ?
O2A C4SA C5S 136(3) . . ?
O2A C4SA C6S 132(3) . . ?
C6S C4SA C5S 91.4(17) . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.8 . . ?
C4S C5S H5SC 109.1 . . ?
C4SA C5S H5SD 109.6 . . ?
C4SA C5S H5SE 108.9 . . ?
C4SA C5S H5SF 109.9 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
H5SD C5S H5SE 109.5 . . ?
H5SD C5S H5SF 109.5 . . ?
H5SE C5S H5SF 109.4 . . ?
C4S C6S H6SA 108.9 . . ?
C4S C6S H6SB 109.6 . . ?
C4S C6S H6SC 110.0 . . ?
C4SA C6S H6SD 110.1 . . ?
C4SA C6S H6SE 109.9 . . ?
C4SA C6S H6SF 108.4 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
H6SD C6S H6SE 109.5 . . ?
H6SD C6S H6SF 109.5 . . ?
H6SE C6S H6SF 109.5 . . ?
O3A C7S C8S 142.6(19) . . ?
O3A C7S C9S 121.2(18) . . ?
C9S C7S C8S 96.2(17) . . ?
C7S C8S H8SA 108.9 . . ?
C7S C8S H8SB 110.2 . . ?
C7S C8S H8SC 109.3 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S C9S H9SA 110.4 . . ?
C7S C9S H9SB 108.8 . . ?
C7S C9S H9SC 109.2 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 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 C27 C28 -71.8(8) . . . . ?
C2 C3 C27 C32 112.2(6) . . . . ?
C4 C3 C27 C28 105.9(7) . . . . ?
C4 C3 C27 C32 -70.1(8) . . . . ?
C9 C10 C36 C37 116.1(6) . . . . ?
C9 C10 C36 C41 -63.6(7) . . . . ?
C11 C10 C36 C37 -65.6(8) . . . . ?
C11 C10 C36 C41 114.7(6) . . . . ?
C19 C20 C45 C46 73.8(7) . . . . ?
C19 C20 C45 C50 -107.7(6) . . . . ?
C21 C20 C45 C46 -106.5(6) . . . . ?
C21 C20 C45 C50 72.1(7) . . . . ?
C23 C24 C54 C59 -120.0(6) . . . . ?
C23 C24 C54 C55 59.3(9) . . . . ?
C23 C24 C54A C59A -111.8(9) . . . . ?
C23 C24 C54A C55A 72.0(10) . . . . ?
C25 C24 C54 C59 63.4(9) . . . . ?
C25 C24 C54 C55 -117.3(7) . . . . ?
C25 C24 C54A C59A 60.1(10) . . . . ?
C25 C24 C54A C55A -116.1(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.958 -0.458 0.000 390.6 85.2 '3 C3H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


_olex2_submission_special_instructions 'No special instructions were received'


_vrf_PLAT972_23srv209            
;
PROBLEM: Check Calcd Resid. Dens.  1.00Ang From C38            -3.54 eA-3  
RESPONSE: The peak is located in chemically non-sensical position and most 
probably is  caused by a presence of minor disorder.
;
# end Validation Reply Form
