# Electronic Supplementary Material (ESI) for Chemical Science.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_5_19srv322
_database_code_depnum_ccdc_archive 'CCDC 2047145'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2019.10.24 svn.r3677 for OlexSys, GUI svn.r5967)
;
_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         'C64 H70 N4 O2 Pt2, 2(C H4 O)'
_chemical_formula_sum            'C66 H78 N4 O4 Pt2'
_chemical_formula_weight         1381.50
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3643(14)
_cell_length_b                   21.517(2)
_cell_length_c                   20.834(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.905(3)
_cell_angle_gamma                90
_cell_volume                     5969.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5336
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    4.732
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1073 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.7092.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2649
_diffrn_reflns_av_unetI/netI     0.2217
_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       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73424
_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         26.000
_diffrn_reflns_theta_min         2.111
_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       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5685
_reflns_number_total             11726
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11726
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.007
_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)+(0.0440P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1499
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Riding coordinates:
 C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C60(H60A,
 H60B,H60C), C64(H64A,H64B,H64C), O1S(H1S), C1S(H1SA,H1SB,H1SC), O2S(H2S),
 C2S(H2SA,H2SB,H2SC)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C24(H24), C26(H26), C32(H32),
 C34(H34), C36(H36), C38(H38), C46(H46), C47(H47), C51(H51), C52(H52), C53(H53)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 0.46325(4) 0.55117(2) 0.72679(3) 0.03034(16) Uani 1 1 d . . . . .
Pt2 Pt 0.35007(4) 0.34959(2) 0.53616(3) 0.03118(17) Uani 1 1 d . . . . .
O1 O 0.3293(6) 0.5134(4) 0.7593(4) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.2321(6) 0.3480(4) 0.5973(4) 0.038(2) Uani 1 1 d . . . . .
N1 N 0.4883(8) 0.6128(4) 0.7974(5) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.4803(7) 0.4992(5) 0.6479(5) 0.025(3) Uani 1 1 d . . . . .
N3 N 0.4345(7) 0.4232(5) 0.5723(5) 0.033(3) Uani 1 1 d . . . . .
N4 N 0.3079(7) 0.2739(4) 0.4856(5) 0.028(3) Uani 1 1 d . . . . .
C1 C 0.5763(10) 0.6468(6) 0.7959(6) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.5916(10) 0.6930(5) 0.8414(6) 0.034(4) Uani 1 1 d . . . . .
H2 H 0.649486 0.718540 0.841347 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5227(10) 0.7031(6) 0.8883(7) 0.037(4) Uani 1 1 d . . . . .
H3 H 0.536028 0.733999 0.920442 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4371(11) 0.6684(6) 0.8873(6) 0.034(4) Uani 1 1 d . . . . .
C5 C 0.3487(10) 0.6692(6) 0.9270(7) 0.038(4) Uani 1 1 d . . . . .
C6 C 0.2826(9) 0.6157(6) 0.8972(6) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.1953(10) 0.5917(6) 0.9140(6) 0.038(4) Uani 1 1 d . . . . .
H7 H 0.163814 0.608076 0.949565 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1518(10) 0.5420(6) 0.8779(7) 0.040(4) Uani 1 1 d . . . . .
H8 H 0.089905 0.525006 0.888862 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1975(9) 0.5179(6) 0.8271(6) 0.029(3) Uani 1 1 d . . . . .
H9 H 0.166088 0.484213 0.803700 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2851(10) 0.5397(6) 0.8088(6) 0.033(3) Uani 1 1 d . . . . .
C11 C 0.3316(9) 0.5901(6) 0.8451(6) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.4235(9) 0.6232(6) 0.8421(6) 0.025(3) Uani 1 1 d . . . . .
C13 C 0.3761(11) 0.6570(7) 0.9999(6) 0.047(4) Uani 1 1 d . . . . .
H13A H 0.415543 0.692920 1.017821 0.057 Uiso 1 1 calc R U . . .
H13B H 0.312991 0.655746 1.021484 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4336(10) 0.5996(7) 1.0174(7) 0.047(4) Uani 1 1 d . . . . .
H14A H 0.501575 0.603261 1.002187 0.056 Uiso 1 1 calc R U . . .
H14B H 0.399757 0.563820 0.995004 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4435(11) 0.5872(6) 1.0898(7) 0.046(4) Uani 1 1 d . . . . .
H15A H 0.472587 0.624087 1.112808 0.055 Uiso 1 1 calc R U . . .
H15B H 0.376132 0.579621 1.104688 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5093(11) 0.5317(7) 1.1054(7) 0.067(5) Uani 1 1 d . . . . .
H16A H 0.570829 0.535849 1.085142 0.101 Uiso 1 1 d R U . . .
H16B H 0.474839 0.494819 1.089992 0.101 Uiso 1 1 d R U . . .
H16C H 0.524109 0.528919 1.151272 0.101 Uiso 1 1 d R U . . .
C17 C 0.2911(11) 0.7322(6) 0.9192(7) 0.052(4) Uani 1 1 d . . . . .
H17A H 0.230832 0.730394 0.943617 0.062 Uiso 1 1 calc R U . . .
H17B H 0.334777 0.766018 0.937650 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2590(11) 0.7470(7) 0.8487(7) 0.058(5) Uani 1 1 d . . . . .
H18A H 0.208031 0.716195 0.832306 0.070 Uiso 1 1 calc R U . . .
H18B H 0.317915 0.742357 0.823361 0.070 Uiso 1 1 calc R U . . .
C19 C 0.2150(13) 0.8131(7) 0.8378(9) 0.072(5) Uani 1 1 d . . . . .
H19A H 0.177458 0.815041 0.794756 0.087 Uiso 1 1 calc R U . . .
H19B H 0.167159 0.821664 0.870428 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2926(18) 0.8607(11) 0.8419(12) 0.154(10) Uani 1 1 d . U . . .
H20A H 0.266581 0.898520 0.820135 0.231 Uiso 1 1 calc R U . . .
H20B H 0.351092 0.845757 0.821091 0.231 Uiso 1 1 calc R U . . .
H20C H 0.312484 0.870032 0.887259 0.231 Uiso 1 1 calc R U . . .
C21 C 0.6334(10) 0.6290(7) 0.7431(7) 0.041(4) Uani 1 1 d . . . . .
C22 C 0.5838(10) 0.5828(6) 0.7041(6) 0.035(4) Uani 1 1 d . . . . .
C23 C 0.6301(9) 0.5590(6) 0.6508(6) 0.028(3) Uani 1 1 d . . . . .
C24 C 0.7278(9) 0.5788(6) 0.6389(6) 0.033(3) Uani 1 1 d . . . . .
H24 H 0.759875 0.560365 0.604627 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7792(10) 0.6259(6) 0.6772(6) 0.032(3) Uani 1 1 d . . . . .
C26 C 0.7291(9) 0.6498(6) 0.7294(6) 0.034(3) Uani 1 1 d . . . . .
H26 H 0.761326 0.680994 0.755946 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8838(9) 0.6432(7) 0.6687(6) 0.040(4) Uani 1 1 d . . . . .
C28 C 0.9550(10) 0.6138(7) 0.7226(7) 0.052(4) Uani 1 1 d . . . . .
H28A H 0.936559 0.627929 0.763660 0.078 Uiso 1 1 d R U . . .
H28B H 1.023009 0.625829 0.717370 0.078 Uiso 1 1 d R U . . .
H28C H 0.949289 0.569419 0.720260 0.078 Uiso 1 1 d R U . . .
C29 C 0.8960(11) 0.7150(6) 0.6734(8) 0.061(5) Uani 1 1 d . . . . .
H29A H 0.858084 0.734128 0.637450 0.091 Uiso 1 1 d R U . . .
H29B H 0.965684 0.725668 0.672620 0.091 Uiso 1 1 d R U . . .
H29C H 0.871884 0.729548 0.712780 0.091 Uiso 1 1 d R U . . .
C30 C 0.9165(11) 0.6213(7) 0.6017(7) 0.065(5) Uani 1 1 d . . . . .
H30A H 0.919334 0.576725 0.600457 0.098 Uiso 1 1 d R U . . .
H30B H 0.981224 0.638075 0.594787 0.098 Uiso 1 1 d R U . . .
H30C H 0.867784 0.635875 0.568577 0.098 Uiso 1 1 d R U . . .
C31 C 0.5667(10) 0.5102(6) 0.6184(6) 0.030(3) Uani 1 1 d . . . . .
C32 C 0.5873(9) 0.4748(6) 0.5659(6) 0.027(3) Uani 1 1 d . . . . .
H32 H 0.646993 0.482973 0.545660 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5242(11) 0.4280(6) 0.5416(6) 0.038(4) Uani 1 1 d . . . . .
C34 C 0.4175(10) 0.4579(6) 0.6213(6) 0.033(3) Uani 1 1 d . . . . .
H34 H 0.354908 0.452893 0.639215 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5375(9) 0.3850(6) 0.4909(6) 0.024(3) Uani 1 1 d . . . . .
C36 C 0.6199(9) 0.3784(6) 0.4562(6) 0.031(3) Uani 1 1 d . . . . .
H36 H 0.676099 0.405414 0.463165 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6187(10) 0.3296(6) 0.4090(6) 0.033(4) Uani 1 1 d . . . . .
C38 C 0.5380(10) 0.2902(7) 0.3999(7) 0.042(4) Uani 1 1 d . . . . .
H38 H 0.537572 0.258935 0.367734 0.050 Uiso 1 1 calc R U . . .
C39 C 0.4566(9) 0.2954(5) 0.4373(6) 0.026(3) Uani 1 1 d . . . . .
C40 C 0.4537(10) 0.3452(6) 0.4835(5) 0.032(3) Uani 1 1 d . . . . .
C41 C 0.7155(10) 0.3189(6) 0.3752(6) 0.033(3) Uani 1 1 d . . . . .
C42 C 0.7942(12) 0.2838(6) 0.4201(7) 0.061(5) Uani 1 1 d . . . . .
H42A H 0.814638 0.309733 0.456349 0.091 Uiso 1 1 d R U . . .
H42B H 0.851548 0.274133 0.397109 0.091 Uiso 1 1 d R U . . .
H42C H 0.765578 0.246063 0.434849 0.091 Uiso 1 1 d R U . . .
C43 C 0.7649(10) 0.3792(6) 0.3586(7) 0.050(4) Uani 1 1 d . . . . .
H43A H 0.714932 0.406881 0.339012 0.074 Uiso 1 1 d R U . . .
H43B H 0.815102 0.371581 0.329152 0.074 Uiso 1 1 d R U . . .
H43C H 0.795762 0.397611 0.397302 0.074 Uiso 1 1 d R U . . .
C44 C 0.6944(12) 0.2807(8) 0.3132(7) 0.077(6) Uani 1 1 d . . . . .
H44A H 0.670589 0.240064 0.323191 0.116 Uiso 1 1 d R U . . .
H44B H 0.754799 0.277084 0.291721 0.116 Uiso 1 1 d R U . . .
H44C H 0.644089 0.301864 0.285681 0.116 Uiso 1 1 d R U . . .
C45 C 0.3692(9) 0.2563(6) 0.4403(6) 0.032(3) Uani 1 1 d . . . . .
C46 C 0.3461(9) 0.2009(6) 0.4097(7) 0.040(4) Uani 1 1 d . . . . .
H46 H 0.387517 0.187112 0.377594 0.048 Uiso 1 1 calc R U . . .
C47 C 0.2651(9) 0.1639(6) 0.4233(6) 0.037(4) Uani 1 1 d . . . . .
H47 H 0.252311 0.125655 0.401350 0.045 Uiso 1 1 calc R U . . .
C48 C 0.2036(10) 0.1837(6) 0.4694(7) 0.039(4) Uani 1 1 d . . . . .
C49 C 0.1118(10) 0.1563(6) 0.4984(7) 0.037(4) Uani 1 1 d . . . . .
C50 C 0.0958(9) 0.2032(6) 0.5517(7) 0.034(4) Uani 1 1 d . . . . .
C51 C 0.0285(10) 0.2015(7) 0.5968(7) 0.052(4) Uani 1 1 d . . . . .
H51 H -0.017619 0.168031 0.598095 0.063 Uiso 1 1 calc R U . . .
C52 C 0.0285(10) 0.2509(7) 0.6423(7) 0.045(4) Uani 1 1 d . . . . .
H52 H -0.020389 0.251591 0.672818 0.054 Uiso 1 1 calc R U . . .
C53 C 0.0974(11) 0.2970(7) 0.6424(7) 0.054(5) Uani 1 1 d . . . . .
H53 H 0.098100 0.328274 0.674599 0.065 Uiso 1 1 calc R U . . .
C54 C 0.1658(10) 0.2997(6) 0.5976(7) 0.036(4) Uani 1 1 d . . . . .
C55 C 0.1645(10) 0.2517(7) 0.5516(6) 0.037(4) Uani 1 1 d . . . . .
C56 C 0.2291(10) 0.2394(6) 0.5025(6) 0.033(3) Uani 1 1 d . . . . .
C57 C 0.1245(10) 0.0897(6) 0.5208(7) 0.044(4) Uani 1 1 d . . . . .
H57A H 0.147276 0.064625 0.484971 0.053 Uiso 1 1 calc R U . . .
H57B H 0.058054 0.073540 0.530411 0.053 Uiso 1 1 calc R U . . .
C58 C 0.1980(11) 0.0797(6) 0.5800(6) 0.041(4) Uani 1 1 d . . . . .
H58A H 0.265891 0.092795 0.569815 0.050 Uiso 1 1 calc R U . . .
H58B H 0.178008 0.106249 0.615479 0.050 Uiso 1 1 calc R U . . .
C59 C 0.2023(10) 0.0126(7) 0.6023(8) 0.057(5) Uani 1 1 d . . . . .
H59A H 0.233911 -0.012992 0.570143 0.068 Uiso 1 1 calc R U . . .
H59B H 0.133146 -0.002906 0.605236 0.068 Uiso 1 1 calc R U . . .
C60 C 0.2629(11) 0.0055(7) 0.6689(7) 0.064(5) Uani 1 1 d . . . . .
H60A H 0.328407 0.023367 0.667074 0.096 Uiso 1 1 d R U . . .
H60B H 0.269407 -0.037683 0.680094 0.096 Uiso 1 1 d R U . . .
H60C H 0.228097 0.026797 0.700814 0.096 Uiso 1 1 d R U . . .
C61 C 0.0212(10) 0.1617(6) 0.4480(7) 0.042(4) Uani 1 1 d . . . . .
H61A H -0.039484 0.148400 0.468408 0.050 Uiso 1 1 calc R U . . .
H61B H 0.012328 0.206034 0.436312 0.050 Uiso 1 1 calc R U . . .
C62 C 0.0264(9) 0.1243(6) 0.3857(7) 0.040(4) Uani 1 1 d . . . . .
H62A H 0.084420 0.139290 0.363448 0.048 Uiso 1 1 calc R U . . .
H62B H 0.039028 0.080144 0.397078 0.048 Uiso 1 1 calc R U . . .
C63 C -0.0680(11) 0.1281(6) 0.3386(7) 0.046(4) Uani 1 1 d . . . . .
H63A H -0.126781 0.114101 0.360647 0.055 Uiso 1 1 calc R U . . .
H63B H -0.079548 0.171824 0.325285 0.055 Uiso 1 1 calc R U . . .
C64 C -0.0589(11) 0.0884(6) 0.2794(7) 0.056(4) Uani 1 1 d . . . . .
H64A H -0.115242 0.095083 0.248346 0.083 Uiso 1 1 d R U . . .
H64B H -0.055312 0.045183 0.290896 0.083 Uiso 1 1 d R U . . .
H64C H 0.001758 0.100383 0.261096 0.083 Uiso 1 1 d R U . . .
O1S O 0.1553(8) 0.4622(5) 0.5947(5) 0.073(4) Uani 1 1 d . . . . .
H1S H 0.166665 0.424822 0.592948 0.110 Uiso 1 1 d R U . . .
C1S C 0.1127(12) 0.4754(7) 0.6536(7) 0.070(5) Uani 1 1 d . . . . .
H1SA H 0.053762 0.450467 0.656980 0.106 Uiso 1 1 d R U . . .
H1SB H 0.094862 0.518578 0.654320 0.106 Uiso 1 1 d R U . . .
H1SC H 0.160952 0.466457 0.689260 0.106 Uiso 1 1 d R U . . .
O2S O 0.1875(7) 0.5238(5) 0.4874(5) 0.066(3) Uani 1 1 d . . . . .
H2S H 0.174605 0.505418 0.520156 0.098 Uiso 1 1 d R U . . .
C2S C 0.1016(12) 0.5605(8) 0.4648(8) 0.083(6) Uani 1 1 d . . . . .
H2SA H 0.113478 0.578047 0.423772 0.125 Uiso 1 1 d R U . . .
H2SB H 0.092128 0.593337 0.494892 0.125 Uiso 1 1 d R U . . .
H2SC H 0.042628 0.534917 0.460232 0.125 Uiso 1 1 d 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 O1 2.128(8) . ?
Pt1 N1 1.988(10) . ?
Pt1 N2 2.016(10) . ?
Pt1 C22 1.846(13) . ?
Pt2 O2 2.110(8) . ?
Pt2 N3 2.051(11) . ?
Pt2 N4 1.994(9) . ?
Pt2 C40 1.842(13) . ?
O1 C10 1.355(14) . ?
O2 C54 1.365(14) . ?
N1 C1 1.387(15) . ?
N1 C12 1.343(14) . ?
N2 C31 1.375(14) . ?
N2 C34 1.312(14) . ?
N3 C33 1.411(15) . ?
N3 C34 1.299(15) . ?
N4 C45 1.357(14) . ?
N4 C56 1.360(14) . ?
C1 C2 1.377(17) . ?
C1 C21 1.442(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.415(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(16) . ?
C4 C5 1.499(17) . ?
C4 C12 1.356(16) . ?
C5 C6 1.549(17) . ?
C5 C13 1.554(18) . ?
C5 C17 1.559(17) . ?
C6 C7 1.349(16) . ?
C6 C11 1.427(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.346(15) . ?
C10 C11 1.434(17) . ?
C11 C12 1.425(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.483(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.501(17) . ?
C16 H16A 0.9598 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9602 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.550(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.46(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.414(17) . ?
C21 C26 1.407(16) . ?
C22 C23 1.412(16) . ?
C23 C24 1.415(15) . ?
C23 C31 1.477(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.430(16) . ?
C25 C26 1.421(16) . ?
C25 C27 1.471(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.543(17) . ?
C27 C29 1.556(17) . ?
C27 C30 1.570(17) . ?
C28 H28A 0.9602 . ?
C28 H28B 0.9599 . ?
C28 H28C 0.9599 . ?
C29 H29A 0.9602 . ?
C29 H29B 0.9601 . ?
C29 H29C 0.9598 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9599 . ?
C30 H30C 0.9600 . ?
C31 C32 1.380(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(16) . ?
C33 C35 1.426(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(15) . ?
C35 C40 1.409(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.438(17) . ?
C37 C38 1.372(17) . ?
C37 C41 1.541(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(16) . ?
C39 C40 1.442(16) . ?
C39 C45 1.445(16) . ?
C41 C42 1.544(18) . ?
C41 C43 1.509(16) . ?
C41 C44 1.537(17) . ?
C42 H42A 0.9599 . ?
C42 H42B 0.9599 . ?
C42 H42C 0.9599 . ?
C43 H43A 0.9599 . ?
C43 H43B 0.9604 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9599 . ?
C44 H44B 0.9598 . ?
C44 H44C 0.9600 . ?
C45 C46 1.374(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(17) . ?
C48 C49 1.530(17) . ?
C48 C56 1.410(16) . ?
C49 C50 1.529(17) . ?
C49 C57 1.513(17) . ?
C49 C61 1.538(18) . ?
C50 C51 1.356(17) . ?
C50 C55 1.391(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.425(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.352(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.363(17) . ?
C54 C55 1.408(17) . ?
C55 C56 1.418(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.523(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.515(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.553(18) . ?
C60 H60A 0.9599 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9598 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.534(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.533(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.514(17) . ?
C64 H64A 0.9599 . ?
C64 H64B 0.9605 . ?
C64 H64C 0.9600 . ?
O1S H1S 0.8201 . ?
O1S C1S 1.425(15) . ?
C1S H1SA 0.9601 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
O2S H2S 0.8198 . ?
O2S C2S 1.438(16) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?

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 O1 96.4(4) . . ?
N1 Pt1 N2 161.7(4) . . ?
N2 Pt1 O1 101.7(4) . . ?
C22 Pt1 O1 176.1(5) . . ?
C22 Pt1 N1 81.3(5) . . ?
C22 Pt1 N2 80.5(5) . . ?
N3 Pt2 O2 101.9(4) . . ?
N4 Pt2 O2 96.5(4) . . ?
N4 Pt2 N3 161.2(4) . . ?
C40 Pt2 O2 176.1(5) . . ?
C40 Pt2 N3 80.8(5) . . ?
C40 Pt2 N4 80.6(5) . . ?
C10 O1 Pt1 121.1(8) . . ?
C54 O2 Pt2 122.3(8) . . ?
C1 N1 Pt1 115.1(9) . . ?
C12 N1 Pt1 123.1(9) . . ?
C12 N1 C1 121.8(11) . . ?
C31 N2 Pt1 115.2(9) . . ?
C34 N2 Pt1 127.4(9) . . ?
C34 N2 C31 117.3(11) . . ?
C33 N3 Pt2 110.5(9) . . ?
C34 N3 Pt2 127.1(9) . . ?
C34 N3 C33 121.9(12) . . ?
C45 N4 Pt2 115.9(8) . . ?
C45 N4 C56 123.7(11) . . ?
C56 N4 Pt2 119.9(8) . . ?
N1 C1 C21 112.5(12) . . ?
C2 C1 N1 116.1(12) . . ?
C2 C1 C21 131.2(13) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(12) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(13) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 133.1(12) . . ?
C12 C4 C3 117.8(13) . . ?
C12 C4 C5 109.1(12) . . ?
C4 C5 C6 102.7(10) . . ?
C4 C5 C13 113.9(11) . . ?
C4 C5 C17 111.0(11) . . ?
C6 C5 C13 110.1(11) . . ?
C6 C5 C17 110.1(11) . . ?
C13 C5 C17 108.8(11) . . ?
C7 C6 C5 131.1(12) . . ?
C7 C6 C11 120.9(13) . . ?
C11 C6 C5 108.0(11) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.7(12) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(12) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.9(13) . . ?
C10 C9 H9 118.6 . . ?
O1 C10 C11 121.3(12) . . ?
C9 C10 O1 121.1(12) . . ?
C9 C10 C11 117.6(12) . . ?
C6 C11 C10 119.2(12) . . ?
C12 C11 C6 107.1(12) . . ?
C12 C11 C10 133.7(13) . . ?
N1 C12 C4 123.0(12) . . ?
N1 C12 C11 123.8(12) . . ?
C4 C12 C11 113.1(12) . . ?
C5 C13 H13A 108.0 . . ?
C5 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 C5 117.1(12) . . ?
C14 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 C15 112.8(12) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.7(12) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 H16C 109.4 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C17 H17A 109.2 . . ?
C5 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C5 112.1(12) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C17 C18 C19 113.9(13) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.2(16) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C1 111.8(12) . . ?
C26 C21 C1 128.4(14) . . ?
C26 C21 C22 119.8(12) . . ?
C21 C22 Pt1 119.2(10) . . ?
C23 C22 Pt1 121.2(10) . . ?
C23 C22 C21 119.4(12) . . ?
C22 C23 C24 120.2(12) . . ?
C22 C23 C31 110.1(11) . . ?
C24 C23 C31 129.4(12) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(12) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C27 121.9(12) . . ?
C26 C25 C24 116.6(12) . . ?
C26 C25 C27 121.1(12) . . ?
C21 C26 C25 122.5(12) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C25 C27 C28 110.0(11) . . ?
C25 C27 C29 109.8(11) . . ?
C25 C27 C30 111.8(12) . . ?
C28 C27 C29 107.8(12) . . ?
C28 C27 C30 108.8(12) . . ?
C29 C27 C30 108.6(11) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.8 . . ?
C27 C28 H28C 109.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.3 . . ?
C27 C29 H29B 109.4 . . ?
C27 C29 H29C 109.7 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.8 . . ?
C27 C30 H30B 110.1 . . ?
C27 C30 H30C 108.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C23 112.9(12) . . ?
N2 C31 C32 119.5(12) . . ?
C32 C31 C23 127.6(12) . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.4(12) . . ?
C33 C32 H32 118.8 . . ?
N3 C33 C35 117.0(12) . . ?
C32 C33 N3 113.7(12) . . ?
C32 C33 C35 129.3(13) . . ?
N2 C34 H34 117.6 . . ?
N3 C34 N2 124.9(12) . . ?
N3 C34 H34 117.6 . . ?
C36 C35 C33 127.8(13) . . ?
C36 C35 C40 123.0(12) . . ?
C40 C35 C33 109.1(11) . . ?
C35 C36 H36 120.9 . . ?
C35 C36 C37 118.1(12) . . ?
C37 C36 H36 120.9 . . ?
C36 C37 C41 117.4(12) . . ?
C38 C37 C36 120.6(12) . . ?
C38 C37 C41 121.7(13) . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(14) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 119.8(12) . . ?
C38 C39 C45 130.4(12) . . ?
C40 C39 C45 109.7(11) . . ?
C35 C40 Pt2 122.3(9) . . ?
C35 C40 C39 117.3(12) . . ?
C39 C40 Pt2 120.0(10) . . ?
C37 C41 C42 110.6(10) . . ?
C43 C41 C37 112.2(11) . . ?
C43 C41 C42 105.7(11) . . ?
C43 C41 C44 108.6(11) . . ?
C44 C41 C37 111.3(11) . . ?
C44 C41 C42 108.3(12) . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.7 . . ?
C41 C42 H42C 109.8 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.2 . . ?
C41 C43 H43B 110.1 . . ?
C41 C43 H43C 109.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 110.3 . . ?
C41 C44 H44B 109.6 . . ?
C41 C44 H44C 108.6 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 C39 113.9(11) . . ?
N4 C45 C46 116.2(11) . . ?
C46 C45 C39 129.5(12) . . ?
C45 C46 H46 118.4 . . ?
C45 C46 C47 123.2(12) . . ?
C47 C46 H46 118.4 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(12) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 C49 134.3(12) . . ?
C47 C48 C56 117.9(13) . . ?
C56 C48 C49 107.7(12) . . ?
C48 C49 C61 108.2(11) . . ?
C50 C49 C48 101.4(10) . . ?
C50 C49 C61 107.2(11) . . ?
C57 C49 C48 114.5(11) . . ?
C57 C49 C50 114.8(12) . . ?
C57 C49 C61 110.1(11) . . ?
C51 C50 C49 128.9(12) . . ?
C51 C50 C55 119.8(13) . . ?
C55 C50 C49 111.2(11) . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C52 118.6(13) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(13) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 121.8(14) . . ?
C54 C53 H53 119.1 . . ?
O2 C54 C55 121.7(12) . . ?
C53 C54 O2 120.7(13) . . ?
C53 C54 C55 117.6(13) . . ?
C50 C55 C54 121.4(12) . . ?
C50 C55 C56 107.6(12) . . ?
C54 C55 C56 130.9(13) . . ?
N4 C56 C48 119.8(12) . . ?
N4 C56 C55 128.1(12) . . ?
C48 C56 C55 112.0(12) . . ?
C49 C57 H57A 108.4 . . ?
C49 C57 H57B 108.4 . . ?
C49 C57 C58 115.6(11) . . ?
H57A C57 H57B 107.4 . . ?
C58 C57 H57A 108.4 . . ?
C58 C57 H57B 108.4 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 C57 112.8(11) . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C58 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C58 C59 C60 111.8(12) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 110.0 . . ?
C59 C60 H60C 109.0 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C49 C61 H61A 108.1 . . ?
C49 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C62 C61 C49 116.6(11) . . ?
C62 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.5 . . ?
C63 C62 C61 114.8(11) . . ?
C63 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 C62 111.9(12) . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C63 C64 H64A 110.6 . . ?
C63 C64 H64B 110.3 . . ?
C63 C64 H64C 107.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C1S O1S H1S 108.8 . . ?
O1S C1S H1SA 110.0 . . ?
O1S C1S H1SB 108.9 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2S 108.6 . . ?
O2S C2S H2SA 108.7 . . ?
O2S C2S H2SB 109.7 . . ?
O2S C2S H2SC 110.1 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1S H1S O2 0.82 1.87 2.663(13) 162.4 . yes
O2S H2S O1S 0.82 1.85 2.665(14) 175.8 . yes

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
C3 C4 C5 C6 -179.7(15) . . . . ?
C3 C4 C5 C13 -61(2) . . . . ?
C3 C4 C5 C17 63(2) . . . . ?
C3 C4 C12 N1 -2.4(19) . . . . ?
C3 C4 C12 C11 -179.7(12) . . . . ?
C4 C5 C6 C7 176.5(14) . . . . ?
C4 C5 C6 C11 -1.3(14) . . . . ?
C4 C5 C13 C14 -54.2(17) . . . . ?
C4 C5 C17 C18 55.3(16) . . . . ?
C4 C12 C11 C6 -0.7(15) . . . . ?
C4 C12 C11 C10 -179.8(13) . . . . ?
C5 C4 C12 N1 177.1(11) . . . . ?
C5 C4 C12 C11 -0.2(15) . . . . ?
C5 C6 C11 C10 -179.5(11) . . . . ?
C5 C6 C11 C12 1.2(14) . . . . ?
C5 C13 C14 C15 -171.7(12) . . . . ?
C5 C17 C18 C19 -171.8(12) . . . . ?
C6 C5 C4 C12 0.9(14) . . . . ?
C6 C5 C13 C14 60.5(16) . . . . ?
C6 C5 C17 C18 -57.8(15) . . . . ?
C6 C11 C12 N1 -178.0(11) . . . . ?
C7 C6 C5 C13 54.8(19) . . . . ?
C7 C6 C5 C17 -65.2(19) . . . . ?
C7 C6 C11 C10 2.4(19) . . . . ?
C7 C6 C11 C12 -176.8(12) . . . . ?
C10 C11 C12 N1 3(2) . . . . ?
C11 C6 C5 C13 -123.0(12) . . . . ?
C11 C6 C5 C17 117.0(12) . . . . ?
C12 C4 C5 C13 120.0(12) . . . . ?
C12 C4 C5 C17 -116.8(12) . . . . ?
C13 C5 C17 C18 -178.6(12) . . . . ?
C13 C14 C15 C16 -175.3(12) . . . . ?
C14 C13 C5 C17 -178.7(12) . . . . ?
C17 C18 C19 C20 76(2) . . . . ?
C22 C23 C31 N2 -0.9(15) . . . . ?
C22 C23 C31 C32 -178.0(12) . . . . ?
C24 C23 C31 N2 173.1(12) . . . . ?
C24 C23 C31 C32 -4(2) . . . . ?
C24 C25 C27 C28 -102.5(15) . . . . ?
C24 C25 C27 C29 139.0(13) . . . . ?
C24 C25 C27 C30 18.5(19) . . . . ?
C26 C25 C27 C28 69.4(16) . . . . ?
C26 C25 C27 C29 -49.0(17) . . . . ?
C26 C25 C27 C30 -169.6(12) . . . . ?
C32 C33 C35 C36 4(2) . . . . ?
C32 C33 C35 C40 179.4(13) . . . . ?
C36 C35 C33 N3 -176.5(12) . . . . ?
C36 C37 C41 C42 77.2(14) . . . . ?
C36 C37 C41 C43 -40.6(15) . . . . ?
C36 C37 C41 C44 -162.5(12) . . . . ?
C38 C37 C41 C42 -96.0(15) . . . . ?
C38 C37 C41 C43 146.2(13) . . . . ?
C38 C37 C41 C44 24.4(17) . . . . ?
C38 C39 C45 N4 176.2(12) . . . . ?
C38 C39 C45 C46 5(2) . . . . ?
C40 C35 C33 N3 -0.7(16) . . . . ?
C40 C39 C45 N4 -1.7(15) . . . . ?
C40 C39 C45 C46 -173.2(14) . . . . ?
C47 C48 C49 C50 173.6(15) . . . . ?
C47 C48 C49 C57 49(2) . . . . ?
C47 C48 C49 C61 -73.9(19) . . . . ?
C47 C48 C56 N4 4.5(19) . . . . ?
C47 C48 C56 C55 -175.5(12) . . . . ?
C48 C49 C50 C51 -175.5(14) . . . . ?
C48 C49 C50 C55 2.5(15) . . . . ?
C48 C49 C57 C58 69.4(16) . . . . ?
C48 C49 C61 C62 64.4(15) . . . . ?
C48 C56 C55 C50 0.7(16) . . . . ?
C48 C56 C55 C54 176.6(14) . . . . ?
C49 C48 C56 N4 -179.1(11) . . . . ?
C49 C48 C56 C55 0.9(16) . . . . ?
C49 C50 C55 C54 -178.4(12) . . . . ?
C49 C50 C55 C56 -2.1(16) . . . . ?
C49 C57 C58 C59 176.4(12) . . . . ?
C49 C61 C62 C63 176.6(11) . . . . ?
C50 C49 C48 C56 -2.0(14) . . . . ?
C50 C49 C57 C58 -47.4(16) . . . . ?
C50 C49 C61 C62 173.1(11) . . . . ?
C50 C55 C56 N4 -179.3(12) . . . . ?
C51 C50 C49 C57 -52(2) . . . . ?
C51 C50 C49 C61 71.1(18) . . . . ?
C51 C50 C55 C54 0(2) . . . . ?
C51 C50 C55 C56 176.2(13) . . . . ?
C54 C55 C56 N4 -3(2) . . . . ?
C55 C50 C49 C57 126.5(13) . . . . ?
C55 C50 C49 C61 -110.9(13) . . . . ?
C56 C48 C49 C57 -126.2(13) . . . . ?
C56 C48 C49 C61 110.6(12) . . . . ?
C57 C49 C61 C62 -61.5(15) . . . . ?
C57 C58 C59 C60 -170.1(12) . . . . ?
C58 C57 C49 C61 -168.4(12) . . . . ?
C61 C62 C63 C64 -178.0(11) . . . . ?

_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 0.395 0.152 0.252 103.6 23.3 '0.5 CH2Cl2'
2 0.395 0.348 0.752 103.6 26.2 '0.5 CH2Cl2'
3 0.605 0.652 0.248 103.6 21.9 '0.5 CH2Cl2'
4 0.605 0.848 0.748 103.6 24.8 '0.5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_5_19srv322          
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The high R int value is caused by a very weak 
diffraction: an average I/sI value is less than 2.0 for the reflections 
above 0.94A resolution. The severe solvent disorder is a possible 
reason for such weak diffraction.
;
_vrf_PLAT020_5_19srv322          
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.265 Report
RESPONSE: The high R int value is caused by a very weak 
diffraction: an average I/sI value is less than 2.0 for the reflections 
above 0.94A resolution. The severe solvent disorder is a possible 
reason for such weak diffraction.
;
# end Validation Reply Form


