# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2016jlzz1072dgty
_database_code_depnum_ccdc_archive 'CCDC 1961263'
loop_
_audit_author_name
_audit_author_address
'Zhi-Hui Zhang'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.24 svn.r3677 for OlexSys, GUI svn.r5967)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H49 Cl2 N3 O Pt S, C30 H30 N2 O5'
_chemical_formula_sum            'C62 H79 Cl2 N5 O6 Pt S'
_chemical_formula_weight         1288.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H60 Cl S N10 Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.7934(5)
_cell_length_b                   12.4321(3)
_cell_length_c                   39.1414(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.494(2)
_cell_angle_gamma                90
_cell_volume                     12501.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.3260
_cell_measurement_theta_min      3.8050
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    5.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5296
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            24565
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         3.441
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  69.00   1.00   10.00    --  -17.00  15.00-150.00  146
  2  ω     52.00  59.00   1.00   10.00    --  -17.00  52.00-180.00    7
  3  ω   -179.00   0.00   1.00   10.00    --  -90.00  60.00   0.00  179
  4  ω   -179.00 -99.00   1.00   10.00    --  -90.00  45.00 120.00   80
  5  ω    -98.00 -47.00   1.00   10.00    --  -90.00  60.00-120.00   51
  6  ω   -159.00 -98.00   1.00   10.00    --  -90.00  30.00 120.00   61
  7  ω   -147.00 -82.00   1.00   10.00    --  -90.00  37.00 -60.00   65
  8  ω   -173.00-113.00   1.00   10.00    --  -90.00  45.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0410768000
_diffrn_orient_matrix_UB_12      0.0280344000
_diffrn_orient_matrix_UB_13      -0.0352202000
_diffrn_orient_matrix_UB_21      -0.0152707000
_diffrn_orient_matrix_UB_22      -0.1195949000
_diffrn_orient_matrix_UB_23      -0.0054166000
_diffrn_orient_matrix_UB_31      -0.0408834000
_diffrn_orient_matrix_UB_32      0.0165394000
_diffrn_orient_matrix_UB_33      0.0203786000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9484
_reflns_number_total             10265
_reflns_odcompleteness_completeness 89.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         10265
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+3.9850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          
'tBu group (ca. 85:15) and chain (ca. 51:49) disorder.1,2 and 1,3 equal distance and thermal restraints applied to disorder components'
_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
 C53-C55A \\sim C53-C55B \\sim C53-C54A \\sim C53-C56B \\sim C53-C56A \\sim
C53-C54B
 with sigma of 0.02
 C54A-C55A \\sim C54A-C56A \\sim C55A-C56A \\sim C54B-C55B \\sim C54B-C56B
\\sim C55B-C56B
 with sigma of 0.04
 O1A-C20 \\sim O1B-C20 \\sim O2A-C25 \\sim O2B-C25 \\sim O2A-C24A \\sim
O2B-C24B \\sim O1A-C23A \\sim O1B-
 C23B
 with sigma of 0.02
 C23A-C24A \\sim C23B-C24B
 with sigma of 0.02
 O1A-C24A \\sim O1B-C24B \\sim O2A-C23A \\sim O2B-C23B
 with sigma of 0.04
 C20-C23A \\sim C20-C23B \\sim C25-C24A \\sim C25-C24B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C20, C25, O1A, O2A, C23A, C24A, O1B, O2B, C23B, C24B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56B, C55A, C55B, C56A, C54B, C54A, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C54B)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55B)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=Sof(C56B)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(1)
 Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55A)=Sof(H55A)=Sof(H55B)=
 Sof(H55C)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(1)
 Sof(H25C)=Sof(H25D)=Sof(O1B)=Sof(O2B)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=
 Sof(H24C)=Sof(H24D)=1-FVAR(2)
 Sof(H25A)=Sof(H25B)=Sof(O1A)=Sof(O2A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=
 Sof(H24A)=Sof(H24B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C23A(H23A,H23B), C24A(H24A,H24B),
 C23B(H23C,H23D), C24B(H24C,H24D)
5.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C34(H34), C36(H36), C45(H45), C48(H48), C50(H50), C52(H52), C2(H2),
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
  C18(H18), C19(H19), C21(H21), C22(H22)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C54A(H54A,H54B,H54C), C55A(H55A,H55B,H55C), C56A(H56A,H56B,H56C), C54B(H54D,
 H54E,H54F), C55B(H55D,H55E,H55F), C56B(H56D,H56E,H56F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.23549(2) 0.63439(2) 0.68315(2) 0.03114(7) Uani 1 1 d . . . . .
Cl1 Cl 0.22399(3) 0.81614(7) 0.68945(2) 0.04016(19) Uani 1 1 d . . . . .
Cl2 Cl 0.24598(3) 0.45382(7) 0.67236(2) 0.03967(19) Uani 1 1 d . . . . .
S1 S 0.31854(4) 0.64031(6) 0.71494(2) 0.03326(19) Uani 1 1 d . . . . .
O6 O 0.35596(11) 0.6292(2) 0.69420(7) 0.0468(7) Uani 1 1 d . . . . .
N3 N 0.10264(10) 0.6872(2) 0.60519(6) 0.0328(6) Uani 1 1 d . . . . .
N4 N 0.15400(11) 0.6760(3) 0.61925(7) 0.0361(6) Uani 1 1 d . . . . .
N5 N 0.15951(13) 0.6343(2) 0.65132(8) 0.0354(7) Uani 1 1 d . . . . .
C31 C 0.08183(13) 0.7254(3) 0.56901(8) 0.0338(7) Uani 1 1 d . . . . .
C32 C 0.11222(13) 0.7200(3) 0.54601(8) 0.0348(7) Uani 1 1 d . . . . .
H32 H 0.147384 0.696809 0.554282 0.042 Uiso 1 1 calc R U . . .
C33 C 0.09088(13) 0.7491(3) 0.51045(8) 0.0360(7) Uani 1 1 d . . . . .
C34 C 0.03861(13) 0.7815(3) 0.49968(8) 0.0360(7) Uani 1 1 d . . . . .
H34 H 0.023576 0.800694 0.475437 0.043 Uiso 1 1 calc R U . . .
C35 C 0.00772(13) 0.7868(3) 0.52282(8) 0.0351(7) Uani 1 1 d . . . . .
C36 C 0.03048(13) 0.7598(3) 0.55841(8) 0.0361(7) Uani 1 1 d . . . . .
H36 H 0.011041 0.764902 0.575220 0.043 Uiso 1 1 calc R U . . .
C37 C 0.12450(13) 0.7405(3) 0.48469(9) 0.0378(8) Uani 1 1 d . . . . .
C38 C 0.17584(16) 0.8024(4) 0.49940(10) 0.0565(11) Uani 1 1 d . . . . .
H38A H 0.168288 0.878550 0.502110 0.085 Uiso 1 1 calc R U . . .
H38B H 0.197052 0.795466 0.482825 0.085 Uiso 1 1 calc R U . . .
H38C H 0.194901 0.772654 0.522620 0.085 Uiso 1 1 calc R U . . .
C39 C 0.13672(18) 0.6212(3) 0.48023(11) 0.0518(10) Uani 1 1 d . . . . .
H39A H 0.151483 0.588622 0.503739 0.078 Uiso 1 1 calc R U . . .
H39B H 0.161834 0.615529 0.466349 0.078 Uiso 1 1 calc R U . . .
H39C H 0.104611 0.583400 0.467751 0.078 Uiso 1 1 calc R U . . .
C40 C 0.09692(14) 0.7861(3) 0.44780(9) 0.0422(8) Uani 1 1 d . . . . .
H40A H 0.064777 0.745736 0.437409 0.063 Uiso 1 1 calc R U . . .
H40B H 0.119834 0.779783 0.432334 0.063 Uiso 1 1 calc R U . . .
H40C H 0.088512 0.862039 0.450046 0.063 Uiso 1 1 calc R U . . .
C41 C -0.04978(13) 0.8209(3) 0.51118(8) 0.0362(7) Uani 1 1 d . . . . .
C42 C -0.08349(14) 0.7318(3) 0.52051(9) 0.0432(8) Uani 1 1 d . . . . .
H42A H -0.079632 0.665578 0.507926 0.065 Uiso 1 1 calc R U . . .
H42B H -0.120063 0.754230 0.513281 0.065 Uiso 1 1 calc R U . . .
H42C H -0.072267 0.718859 0.546261 0.065 Uiso 1 1 calc R U . . .
C43 C -0.05629(15) 0.9244(3) 0.53088(10) 0.0463(9) Uani 1 1 d . . . . .
H43A H -0.045246 0.911326 0.556629 0.069 Uiso 1 1 calc R U . . .
H43B H -0.092923 0.946391 0.523523 0.069 Uiso 1 1 calc R U . . .
H43C H -0.034867 0.981555 0.525065 0.069 Uiso 1 1 calc R U . . .
C44 C -0.06965(15) 0.8428(3) 0.47082(9) 0.0427(8) Uani 1 1 d . . . . .
H44A H -0.049783 0.902156 0.464602 0.064 Uiso 1 1 calc R U . . .
H44B H -0.106610 0.862147 0.464465 0.064 Uiso 1 1 calc R U . . .
H44C H -0.065194 0.778035 0.457716 0.064 Uiso 1 1 calc R U . . .
C45 C 0.07590(13) 0.6541(3) 0.62784(8) 0.0328(7) Uani 1 1 d . . . . .
H45 H 0.039212 0.654759 0.623730 0.039 Uiso 1 1 calc R U . . .
C46 C 0.11231(14) 0.6195(3) 0.65778(9) 0.0327(7) Uani 1 1 d . . . . .
C47 C 0.10419(13) 0.5739(3) 0.69065(8) 0.0325(7) Uani 1 1 d . . . . .
C48 C 0.06268(13) 0.6096(3) 0.70257(8) 0.0322(7) Uani 1 1 d . . . . .
H48 H 0.039104 0.661090 0.688918 0.039 Uiso 1 1 calc R U . . .
C49 C 0.05524(12) 0.5709(3) 0.73428(8) 0.0333(7) Uani 1 1 d . . . . .
C50 C 0.08932(13) 0.4911(3) 0.75275(9) 0.0377(8) Uani 1 1 d . . . . .
H50 H 0.084575 0.463559 0.774248 0.045 Uiso 1 1 calc R U . . .
C51 C 0.12993(13) 0.4507(3) 0.74080(9) 0.0372(7) Uani 1 1 d . . . . .
C52 C 0.13729(13) 0.4941(3) 0.70941(8) 0.0342(7) Uani 1 1 d . . . . .
H52 H 0.165047 0.468790 0.700933 0.041 Uiso 1 1 calc R U . . .
C53 C 0.01336(15) 0.6151(3) 0.75014(9) 0.0371(8) Uani 1 1 d D . . . .
C57 C 0.16630(16) 0.3605(3) 0.75977(12) 0.0449(10) Uani 1 1 d . . . . .
C58 C 0.15610(19) 0.2598(4) 0.73582(14) 0.0649(13) Uani 1 1 d . . . . .
H58A H 0.119448 0.238935 0.730729 0.097 Uiso 1 1 calc R U . . .
H58B H 0.178242 0.200698 0.748072 0.097 Uiso 1 1 calc R U . . .
H58C H 0.164128 0.275789 0.713438 0.097 Uiso 1 1 calc R U . . .
C59 C 0.15819(18) 0.3308(4) 0.79611(12) 0.0599(11) Uani 1 1 d . . . . .
H59A H 0.163554 0.394765 0.811362 0.090 Uiso 1 1 calc R U . . .
H59B H 0.183180 0.274983 0.807542 0.090 Uiso 1 1 calc R U . . .
H59C H 0.122688 0.303907 0.792493 0.090 Uiso 1 1 calc R U . . .
C60 C 0.22280(16) 0.3957(4) 0.76662(12) 0.0586(11) Uani 1 1 d . . . . .
H60A H 0.230203 0.408318 0.743828 0.088 Uiso 1 1 calc R U . . .
H60B H 0.245876 0.339147 0.779786 0.088 Uiso 1 1 calc R U . . .
H60C H 0.228646 0.462136 0.780653 0.088 Uiso 1 1 calc R U . . .
C61 C 0.33436(14) 0.7577(3) 0.74125(9) 0.0417(8) Uani 1 1 d . . . . .
H61A H 0.329906 0.820902 0.725699 0.063 Uiso 1 1 calc R U . . .
H61B H 0.370598 0.753581 0.755993 0.063 Uiso 1 1 calc R U . . .
H61C H 0.311335 0.763792 0.756645 0.063 Uiso 1 1 calc R U . . .
C62 C 0.33190(14) 0.5399(3) 0.74844(9) 0.0410(8) Uani 1 1 d . . . . .
H62A H 0.309102 0.550133 0.763817 0.061 Uiso 1 1 calc R U . . .
H62B H 0.368327 0.545393 0.762745 0.061 Uiso 1 1 calc R U . . .
H62C H 0.325664 0.468745 0.737282 0.061 Uiso 1 1 calc R U . . .
C54A C -0.02402(19) 0.5251(4) 0.75289(14) 0.0524(13) Uani 0.850(7) 1 d D . P A
1
H54A H -0.040865 0.496521 0.729075 0.079 Uiso 0.850(7) 1 calc R U P A 1
H54B H -0.050557 0.553565 0.763287 0.079 Uiso 0.850(7) 1 calc R U P A 1
H54C H -0.004651 0.467530 0.768080 0.079 Uiso 0.850(7) 1 calc R U P A 1
C55A C 0.03999(19) 0.6584(5) 0.78782(12) 0.0484(13) Uani 0.850(7) 1 d D . P A 1
H55A H 0.058790 0.599868 0.802829 0.073 Uiso 0.850(7) 1 calc R U P A 1
H55B H 0.013575 0.687427 0.798223 0.073 Uiso 0.850(7) 1 calc R U P A 1
H55C H 0.064534 0.715480 0.786366 0.073 Uiso 0.850(7) 1 calc R U P A 1
C56A C -0.0174(2) 0.7068(4) 0.72771(14) 0.0554(15) Uani 0.850(7) 1 d D . P A 1
H56A H 0.006853 0.760790 0.723498 0.083 Uiso 0.850(7) 1 calc R U P A 1
H56B H -0.040097 0.739941 0.740415 0.083 Uiso 0.850(7) 1 calc R U P A 1
H56C H -0.038557 0.678294 0.704836 0.083 Uiso 0.850(7) 1 calc R U P A 1
C54B C -0.0406(7) 0.577(2) 0.7271(6) 0.051(7) Uani 0.150(7) 1 d D . P A 2
H54D H -0.050375 0.616688 0.704651 0.076 Uiso 0.150(7) 1 calc R U P A 2
H54E H -0.066519 0.589048 0.740014 0.076 Uiso 0.150(7) 1 calc R U P A 2
H54F H -0.039049 0.499600 0.722127 0.076 Uiso 0.150(7) 1 calc R U P A 2
C55B C 0.0123(9) 0.7397(11) 0.7489(7) 0.041(6) Uani 0.150(7) 1 d D . P A 2
H55D H 0.042799 0.768067 0.766873 0.062 Uiso 0.150(7) 1 calc R U P A 2
H55E H -0.019468 0.765697 0.753908 0.062 Uiso 0.150(7) 1 calc R U P A 2
H55F H 0.012829 0.764092 0.725228 0.062 Uiso 0.150(7) 1 calc R U P A 2
C56B C 0.0164(12) 0.581(2) 0.7887(4) 0.062(9) Uani 0.150(7) 1 d D . P A 2
H56D H 0.050793 0.599398 0.804557 0.092 Uiso 0.150(7) 1 calc R U P A 2
H56E H 0.011010 0.503085 0.789475 0.092 Uiso 0.150(7) 1 calc R U P A 2
H56F H -0.010518 0.618581 0.796529 0.092 Uiso 0.150(7) 1 calc R U P A 2
O3 O 0.28885(11) 0.7785(2) 0.58416(6) 0.0504(7) Uani 1 1 d . . . . .
O4 O 0.24440(10) 0.5686(2) 0.56093(7) 0.0493(7) Uani 1 1 d . . . . .
O5 O 0.14981(9) 0.4392(2) 0.55146(6) 0.0395(6) Uani 1 1 d . . . . .
N1 N -0.03378(11) 0.5520(2) 0.61091(7) 0.0361(6) Uani 1 1 d . . . . .
N2 N -0.04286(11) 0.7623(2) 0.63070(7) 0.0377(7) Uani 1 1 d . . . . .
C1 C 0.11056(13) 0.4292(3) 0.56722(8) 0.0373(8) Uani 1 1 d . . . . .
C2 C 0.11526(15) 0.3804(3) 0.60004(9) 0.0373(8) Uani 1 1 d . . . . .
H2 H 0.146985 0.346884 0.612713 0.045 Uiso 1 1 calc R U . . .
C3 C 0.07298(15) 0.3813(3) 0.61405(9) 0.0372(8) Uani 1 1 d . . . . .
H3 H 0.075950 0.346902 0.636215 0.045 Uiso 1 1 calc R U . . .
C4 C 0.02652(14) 0.4314(3) 0.59629(8) 0.0360(7) Uani 1 1 d . . . . .
C5 C 0.02194(13) 0.4765(3) 0.56260(8) 0.0366(8) Uani 1 1 d . . . . .
H5 H -0.009893 0.509161 0.549678 0.044 Uiso 1 1 calc R U . . .
C6 C 0.06316(13) 0.4739(3) 0.54817(8) 0.0359(7) Uani 1 1 d . . . . .
H6 H 0.059260 0.502653 0.525077 0.043 Uiso 1 1 calc R U . . .
C7 C -0.01526(14) 0.4508(3) 0.61367(8) 0.0363(8) Uani 1 1 d . . . . .
C8 C -0.03277(16) 0.3726(3) 0.63303(10) 0.0415(9) Uani 1 1 d . . . . .
H8 H -0.018217 0.302313 0.635502 0.050 Uiso 1 1 calc R U . . .
C9 C -0.07154(15) 0.3982(3) 0.64862(10) 0.0445(8) Uani 1 1 d . . . . .
H9 H -0.084854 0.345054 0.661133 0.053 Uiso 1 1 calc R U . . .
C10 C -0.09083(14) 0.5030(3) 0.64571(9) 0.0434(9) Uani 1 1 d . . . . .
H10 H -0.117530 0.522882 0.656080 0.052 Uiso 1 1 calc R U . . .
C11 C -0.06972(14) 0.5778(3) 0.62711(8) 0.0375(8) Uani 1 1 d . . . . .
C12 C -0.08338(14) 0.6945(3) 0.62621(8) 0.0400(8) Uani 1 1 d . . . . .
C13 C -0.13435(15) 0.7313(3) 0.62122(9) 0.0439(9) Uani 1 1 d . . . . .
H13 H -0.162351 0.681983 0.618159 0.053 Uiso 1 1 calc R U . . .
C14 C -0.14303(16) 0.8409(3) 0.62084(10) 0.0468(9) Uani 1 1 d . . . . .
H14 H -0.177302 0.867939 0.617219 0.056 Uiso 1 1 calc R U . . .
C15 C -0.10129(15) 0.9112(3) 0.62578(9) 0.0465(9) Uani 1 1 d . . . . .
H15 H -0.106542 0.986736 0.625916 0.056 Uiso 1 1 calc R U . . .
C16 C -0.05142(16) 0.8690(3) 0.63054(9) 0.0404(9) Uani 1 1 d . . . . .
C17 C -0.00479(14) 0.9387(3) 0.63502(8) 0.0388(8) Uani 1 1 d . . . . .
C18 C -0.00812(15) 1.0421(3) 0.62040(9) 0.0412(8) Uani 1 1 d . . . . .
H18 H -0.041345 1.073075 0.609850 0.049 Uiso 1 1 calc R U . . .
C19 C 0.03621(16) 1.0997(3) 0.62109(10) 0.0461(9) Uani 1 1 d . . . . .
H19 H 0.033268 1.169251 0.610657 0.055 Uiso 1 1 calc R U . . .
C20 C 0.08508(16) 1.0564(3) 0.63696(10) 0.0492(9) Uani 1 1 d D . . . .
C21 C 0.08963(15) 0.9560(3) 0.65298(9) 0.0457(9) Uani 1 1 d . . . . .
H21 H 0.122944 0.927155 0.664636 0.055 Uiso 1 1 calc R U . . .
C22 C 0.04481(15) 0.8983(3) 0.65175(9) 0.0418(8) Uani 1 1 d . . . . .
H22 H 0.047933 0.829306 0.662590 0.050 Uiso 1 1 calc R U . . .
C25 C 0.23513(18) 0.9227(4) 0.59657(11) 0.0625(12) Uani 1 1 d D . . . .
H25A H 0.212420 0.912113 0.571997 0.075 Uiso 0.506(16) 1 calc R U P B 1
H25B H 0.220956 0.878332 0.612654 0.075 Uiso 0.506(16) 1 calc R U P B 1
H25C H 0.214848 0.938655 0.571729 0.075 Uiso 0.494(16) 1 calc R U P B 2
H25D H 0.215880 0.869826 0.606916 0.075 Uiso 0.494(16) 1 calc R U P B 2
C26 C 0.28910(17) 0.8830(4) 0.59850(12) 0.0537(11) Uani 1 1 d . . . . .
H26A H 0.305457 0.933411 0.585305 0.064 Uiso 1 1 calc R U . . .
H26B H 0.310484 0.882608 0.623699 0.064 Uiso 1 1 calc R U . . .
C27 C 0.27975(16) 0.6957(4) 0.60713(10) 0.0535(11) Uani 1 1 d . . . . .
H27A H 0.244331 0.704003 0.609855 0.064 Uiso 1 1 calc R U . . .
H27B H 0.305039 0.703170 0.630986 0.064 Uiso 1 1 calc R U . . .
C28 C 0.28488(16) 0.5882(4) 0.59280(10) 0.0534(10) Uani 1 1 d . . . . .
H28A H 0.319012 0.582423 0.587842 0.064 Uiso 1 1 calc R U . . .
H28B H 0.283584 0.533063 0.610771 0.064 Uiso 1 1 calc R U . . .
C29 C 0.23812(15) 0.4568(3) 0.55246(10) 0.0507(10) Uani 1 1 d . . . . .
H29A H 0.272449 0.420833 0.560354 0.061 Uiso 1 1 calc R U . . .
H29B H 0.224665 0.448228 0.526297 0.061 Uiso 1 1 calc R U . . .
C30 C 0.20084(14) 0.4026(3) 0.57014(10) 0.0448(8) Uani 1 1 d . . . . .
H30A H 0.203078 0.323397 0.568455 0.054 Uiso 1 1 calc R U . . .
H30B H 0.209448 0.422922 0.595612 0.054 Uiso 1 1 calc R U . . .
O1A O 0.1283(3) 1.1306(8) 0.6420(3) 0.047(2) Uani 0.506(16) 1 d D . P B 1
O2A O 0.2331(5) 1.0335(8) 0.6061(4) 0.083(4) Uani 0.506(16) 1 d D . P B 1
C23A C 0.1786(3) 1.0883(10) 0.6425(2) 0.039(2) Uani 0.506(16) 1 d D . P B 1
H23A H 0.186610 1.024855 0.658394 0.047 Uiso 0.506(16) 1 calc R U P B 1
H23B H 0.205639 1.143467 0.652079 0.047 Uiso 0.506(16) 1 calc R U P B 1
C24A C 0.1799(5) 1.0571(11) 0.6065(2) 0.065(3) Uani 0.506(16) 1 d D . P B 1
H24A H 0.157787 0.992816 0.598661 0.078 Uiso 0.506(16) 1 calc R U P B 1
H24B H 0.165626 1.116289 0.589585 0.078 Uiso 0.506(16) 1 calc R U P B 1
O1B O 0.1255(3) 1.1063(9) 0.6292(3) 0.050(2) Uani 0.494(16) 1 d D . P B 2
O2B O 0.2465(4) 1.0188(8) 0.6177(2) 0.070(3) Uani 0.494(16) 1 d D . P B 2
C23B C 0.1715(4) 1.0416(10) 0.6351(3) 0.048(3) Uani 0.494(16) 1 d D . P B 2
H23C H 0.162429 0.967785 0.625954 0.057 Uiso 0.494(16) 1 calc R U P B 2
H23D H 0.189863 1.037234 0.660912 0.057 Uiso 0.494(16) 1 calc R U P B 2
C24B C 0.2047(4) 1.0945(8) 0.6159(3) 0.050(3) Uani 0.494(16) 1 d D . P B 2
H24C H 0.184819 1.108634 0.590785 0.060 Uiso 0.494(16) 1 calc R U P B 2
H24D H 0.218482 1.163416 0.627365 0.060 Uiso 0.494(16) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3031(9) . ?
Pt1 Cl2 2.3160(9) . ?
Pt1 S1 2.2211(9) . ?
Pt1 N5 2.063(3) . ?
S1 O6 1.465(3) . ?
S1 C61 1.767(4) . ?
S1 C62 1.771(4) . ?
N3 N4 1.337(4) . ?
N3 C31 1.447(4) . ?
N3 C45 1.352(4) . ?
N4 N5 1.327(4) . ?
N5 C46 1.371(5) . ?
C31 C32 1.376(5) . ?
C31 C36 1.387(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(4) . ?
C33 C34 1.402(5) . ?
C33 C37 1.535(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(5) . ?
C35 C36 1.394(4) . ?
C35 C41 1.537(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.538(5) . ?
C37 C39 1.540(5) . ?
C37 C40 1.532(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.537(5) . ?
C41 C43 1.535(5) . ?
C41 C44 1.541(5) . ?
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 H45 0.9500 . ?
C45 C46 1.364(5) . ?
C46 C47 1.477(4) . ?
C47 C48 1.395(5) . ?
C47 C52 1.393(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(5) . ?
C49 C50 1.402(5) . ?
C49 C53 1.530(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(5) . ?
C51 C52 1.406(5) . ?
C51 C57 1.532(5) . ?
C52 H52 0.9500 . ?
C53 C54A 1.525(5) . ?
C53 C55A 1.542(5) . ?
C53 C56A 1.529(5) . ?
C53 C54B 1.546(13) . ?
C53 C55B 1.550(13) . ?
C53 C56B 1.548(13) . ?
C57 C58 1.540(6) . ?
C57 C59 1.543(6) . ?
C57 C60 1.525(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
O3 C26 1.414(5) . ?
O3 C27 1.433(5) . ?
O4 C28 1.422(4) . ?
O4 C29 1.428(5) . ?
O5 C1 1.368(4) . ?
O5 C30 1.430(4) . ?
N1 C7 1.346(5) . ?
N1 C11 1.334(5) . ?
N2 C12 1.346(5) . ?
N2 C16 1.345(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.393(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C4 C5 1.406(4) . ?
C4 C7 1.485(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(5) . ?
C11 C12 1.494(6) . ?
C12 C13 1.400(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(5) . ?
C16 C17 1.490(5) . ?
C17 C18 1.399(5) . ?
C17 C22 1.398(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(5) . ?
C20 C21 1.387(5) . ?
C20 O1A 1.449(9) . ?
C20 O1B 1.355(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.509(6) . ?
C25 O2A 1.432(10) . ?
C25 O2B 1.436(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.471(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O1A C23A 1.443(9) . ?
O2A C24A 1.462(10) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.472(10) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
O1B C23B 1.436(10) . ?
O2B C24B 1.449(9) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.474(12) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl2 175.79(3) . . ?
S1 Pt1 Cl1 92.91(3) . . ?
S1 Pt1 Cl2 88.86(3) . . ?
N5 Pt1 Cl1 85.76(8) . . ?
N5 Pt1 Cl2 92.26(8) . . ?
N5 Pt1 S1 176.58(8) . . ?
O6 S1 Pt1 114.90(12) . . ?
O6 S1 C61 108.19(17) . . ?
O6 S1 C62 108.51(17) . . ?
C61 S1 Pt1 112.97(13) . . ?
C61 S1 C62 100.71(18) . . ?
C62 S1 Pt1 110.55(13) . . ?
N4 N3 C31 120.2(3) . . ?
N4 N3 C45 111.9(3) . . ?
C45 N3 C31 127.8(3) . . ?
N5 N4 N3 104.8(3) . . ?
N4 N5 Pt1 113.4(2) . . ?
N4 N5 C46 111.5(3) . . ?
C46 N5 Pt1 133.8(2) . . ?
C32 C31 N3 119.3(3) . . ?
C32 C31 C36 122.7(3) . . ?
C36 C31 N3 117.9(3) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.3(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 117.8(3) . . ?
C32 C33 C37 119.2(3) . . ?
C34 C33 C37 123.0(3) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 123.1(3) . . ?
C35 C34 H34 118.5 . . ?
C34 C35 C36 117.9(3) . . ?
C34 C35 C41 123.5(3) . . ?
C36 C35 C41 118.7(3) . . ?
C31 C36 C35 119.2(3) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C33 C37 C38 110.4(3) . . ?
C33 C37 C39 109.0(3) . . ?
C38 C37 C39 109.1(3) . . ?
C40 C37 C33 112.2(3) . . ?
C40 C37 C38 108.0(3) . . ?
C40 C37 C39 108.1(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 C42 109.7(3) . . ?
C35 C41 C44 112.2(3) . . ?
C42 C41 C44 108.4(3) . . ?
C43 C41 C35 109.3(3) . . ?
C43 C41 C42 109.1(3) . . ?
C43 C41 C44 108.2(3) . . ?
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 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 H45 127.0 . . ?
N3 C45 C46 106.1(3) . . ?
C46 C45 H45 127.0 . . ?
N5 C46 C47 125.7(3) . . ?
C45 C46 N5 105.7(3) . . ?
C45 C46 C47 128.5(3) . . ?
C48 C47 C46 119.8(3) . . ?
C52 C47 C46 120.2(3) . . ?
C52 C47 C48 119.9(3) . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C50 117.7(3) . . ?
C48 C49 C53 122.9(3) . . ?
C50 C49 C53 119.4(3) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 C49 122.6(3) . . ?
C51 C50 H50 118.7 . . ?
C50 C51 C52 118.1(3) . . ?
C50 C51 C57 123.4(3) . . ?
C52 C51 C57 118.5(3) . . ?
C47 C52 C51 120.5(3) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C49 C53 C55A 108.7(3) . . ?
C49 C53 C54B 108.9(10) . . ?
C49 C53 C55B 110.8(9) . . ?
C49 C53 C56B 117.1(10) . . ?
C54A C53 C49 109.7(3) . . ?
C54A C53 C55A 108.9(3) . . ?
C54A C53 C56A 109.3(4) . . ?
C56A C53 C49 111.8(3) . . ?
C56A C53 C55A 108.4(4) . . ?
C54B C53 C55B 106.6(12) . . ?
C54B C53 C56B 105.4(13) . . ?
C56B C53 C55B 107.4(12) . . ?
C51 C57 C58 108.7(4) . . ?
C51 C57 C59 112.6(3) . . ?
C58 C57 C59 108.7(3) . . ?
C60 C57 C51 109.8(3) . . ?
C60 C57 C58 109.6(4) . . ?
C60 C57 C59 107.4(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
S1 C61 H61A 109.5 . . ?
S1 C61 H61B 109.5 . . ?
S1 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
S1 C62 H62A 109.5 . . ?
S1 C62 H62B 109.5 . . ?
S1 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C53 C54A H54A 109.5 . . ?
C53 C54A H54B 109.5 . . ?
C53 C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53 C55A H55A 109.5 . . ?
C53 C55A H55B 109.5 . . ?
C53 C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53 C56A H56A 109.5 . . ?
C53 C56A H56B 109.5 . . ?
C53 C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C53 C54B H54D 109.5 . . ?
C53 C54B H54E 109.5 . . ?
C53 C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53 C55B H55D 109.5 . . ?
C53 C55B H55E 109.5 . . ?
C53 C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C53 C56B H56D 109.5 . . ?
C53 C56B H56E 109.5 . . ?
C53 C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C26 O3 C27 113.2(3) . . ?
C28 O4 C29 112.4(3) . . ?
C1 O5 C30 119.1(3) . . ?
C11 N1 C7 119.1(3) . . ?
C16 N2 C12 119.1(3) . . ?
O5 C1 C2 125.1(3) . . ?
O5 C1 C6 115.0(3) . . ?
C6 C1 C2 119.8(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C7 121.9(3) . . ?
C5 C4 C7 119.2(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
N1 C7 C4 115.0(3) . . ?
N1 C7 C8 121.5(3) . . ?
C8 C7 C4 123.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.0(4) . . ?
C11 C10 H10 121.0 . . ?
N1 C11 C10 122.8(3) . . ?
N1 C11 C12 115.3(3) . . ?
C10 C11 C12 121.8(3) . . ?
N2 C12 C11 115.0(3) . . ?
N2 C12 C13 122.1(4) . . ?
C13 C12 C11 122.9(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(4) . . ?
C16 C15 H15 120.5 . . ?
N2 C16 C15 121.7(4) . . ?
N2 C16 C17 115.9(3) . . ?
C15 C16 C17 122.3(3) . . ?
C18 C17 C16 122.2(3) . . ?
C22 C17 C16 120.0(3) . . ?
C22 C17 C18 117.6(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 O1A 115.5(5) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 O1A 123.2(5) . . ?
O1B C20 C19 115.8(6) . . ?
O1B C20 C21 122.7(6) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(4) . . ?
C22 C21 H21 120.5 . . ?
C17 C22 H22 119.1 . . ?
C21 C22 C17 121.9(4) . . ?
C21 C22 H22 119.1 . . ?
H25A C25 H25B 107.6 . . ?
H25C C25 H25D 109.3 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C26 C25 H25C 111.5 . . ?
C26 C25 H25D 111.5 . . ?
O2A C25 H25A 108.8 . . ?
O2A C25 H25B 108.8 . . ?
O2A C25 C26 114.0(6) . . ?
O2B C25 H25C 111.5 . . ?
O2B C25 H25D 111.5 . . ?
O2B C25 C26 101.5(5) . . ?
O3 C26 C25 112.6(4) . . ?
O3 C26 H26A 109.1 . . ?
O3 C26 H26B 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
O3 C27 H27A 109.4 . . ?
O3 C27 H27B 109.4 . . ?
O3 C27 C28 111.3(3) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
O4 C28 C27 111.1(4) . . ?
O4 C28 H28A 109.4 . . ?
O4 C28 H28B 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O4 C29 H29A 109.2 . . ?
O4 C29 H29B 109.2 . . ?
O4 C29 C30 112.0(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
O5 C30 C29 106.4(3) . . ?
O5 C30 H30A 110.5 . . ?
O5 C30 H30B 110.5 . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.6 . . ?
C23A O1A C20 118.6(7) . . ?
C25 O2A C24A 107.7(8) . . ?
O1A C23A H23A 109.4 . . ?
O1A C23A H23B 109.4 . . ?
O1A C23A C24A 111.0(7) . . ?
H23A C23A H23B 108.0 . . ?
C24A C23A H23A 109.4 . . ?
C24A C23A H23B 109.4 . . ?
O2A C24A C23A 110.6(8) . . ?
O2A C24A H24A 109.5 . . ?
O2A C24A H24B 109.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 108.1 . . ?
C20 O1B C23B 114.3(9) . . ?
C25 O2B C24B 118.5(9) . . ?
O1B C23B H23C 110.5 . . ?
O1B C23B H23D 110.5 . . ?
O1B C23B C24B 106.4(8) . . ?
H23C C23B H23D 108.6 . . ?
C24B C23B H23C 110.5 . . ?
C24B C23B H23D 110.5 . . ?
O2B C24B C23B 104.7(8) . . ?
O2B C24B H24C 110.8 . . ?
O2B C24B H24D 110.8 . . ?
C23B C24B H24C 110.8 . . ?
C23B C24B H24D 110.8 . . ?
H24C C24B H24D 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N5 C46 C45 165.8(2) . . . . ?
Pt1 N5 C46 C47 -14.8(5) . . . . ?
N3 N4 N5 Pt1 -169.1(2) . . . . ?
N3 N4 N5 C46 -0.3(4) . . . . ?
N3 C31 C32 C33 175.2(3) . . . . ?
N3 C31 C36 C35 -173.6(3) . . . . ?
N3 C45 C46 N5 0.1(4) . . . . ?
N3 C45 C46 C47 -179.2(3) . . . . ?
N4 N3 C31 C32 18.9(5) . . . . ?
N4 N3 C31 C36 -165.1(3) . . . . ?
N4 N3 C45 C46 -0.3(4) . . . . ?
N4 N5 C46 C45 0.1(4) . . . . ?
N4 N5 C46 C47 179.4(3) . . . . ?
N5 C46 C47 C48 147.4(3) . . . . ?
N5 C46 C47 C52 -33.7(5) . . . . ?
C31 N3 N4 N5 -176.4(3) . . . . ?
C31 N3 C45 C46 176.2(3) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C31 C32 C33 C37 -178.6(3) . . . . ?
C32 C31 C36 C35 2.3(5) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C32 C33 C37 C38 -53.8(4) . . . . ?
C32 C33 C37 C39 66.1(4) . . . . ?
C32 C33 C37 C40 -174.2(3) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C33 C34 C35 C41 -179.3(3) . . . . ?
C34 C33 C37 C38 128.6(4) . . . . ?
C34 C33 C37 C39 -111.6(4) . . . . ?
C34 C33 C37 C40 8.1(5) . . . . ?
C34 C35 C36 C31 -2.3(5) . . . . ?
C34 C35 C41 C42 123.4(3) . . . . ?
C34 C35 C41 C43 -117.1(4) . . . . ?
C34 C35 C41 C44 2.9(5) . . . . ?
C36 C31 C32 C33 -0.7(5) . . . . ?
C36 C35 C41 C42 -56.7(4) . . . . ?
C36 C35 C41 C43 62.8(4) . . . . ?
C36 C35 C41 C44 -177.3(3) . . . . ?
C37 C33 C34 C35 178.4(3) . . . . ?
C41 C35 C36 C31 177.9(3) . . . . ?
C45 N3 N4 N5 0.4(4) . . . . ?
C45 N3 C31 C32 -157.3(3) . . . . ?
C45 N3 C31 C36 18.7(5) . . . . ?
C45 C46 C47 C48 -33.4(5) . . . . ?
C45 C46 C47 C52 145.5(4) . . . . ?
C46 C47 C48 C49 -177.6(3) . . . . ?
C46 C47 C52 C51 179.7(3) . . . . ?
C47 C48 C49 C50 -3.1(5) . . . . ?
C47 C48 C49 C53 174.3(3) . . . . ?
C48 C47 C52 C51 -1.4(5) . . . . ?
C48 C49 C50 C51 0.5(5) . . . . ?
C48 C49 C53 C54A 119.9(4) . . . . ?
C48 C49 C53 C55A -121.1(4) . . . . ?
C48 C49 C53 C56A -1.5(5) . . . . ?
C48 C49 C53 C54B 72.3(12) . . . . ?
C48 C49 C53 C55B -44.6(11) . . . . ?
C48 C49 C53 C56B -168.3(14) . . . . ?
C49 C50 C51 C52 1.5(5) . . . . ?
C49 C50 C51 C57 -177.5(3) . . . . ?
C50 C49 C53 C54A -62.8(4) . . . . ?
C50 C49 C53 C55A 56.2(4) . . . . ?
C50 C49 C53 C56A 175.8(4) . . . . ?
C50 C49 C53 C54B -110.4(12) . . . . ?
C50 C49 C53 C55B 132.7(11) . . . . ?
C50 C49 C53 C56B 9.0(15) . . . . ?
C50 C51 C52 C47 -1.1(5) . . . . ?
C50 C51 C57 C58 112.3(4) . . . . ?
C50 C51 C57 C59 -8.2(6) . . . . ?
C50 C51 C57 C60 -127.8(4) . . . . ?
C52 C47 C48 C49 3.6(5) . . . . ?
C52 C51 C57 C58 -66.8(4) . . . . ?
C52 C51 C57 C59 172.7(4) . . . . ?
C52 C51 C57 C60 53.2(5) . . . . ?
C53 C49 C50 C51 -176.9(3) . . . . ?
C57 C51 C52 C47 178.0(3) . . . . ?
O3 C27 C28 O4 -67.4(4) . . . . ?
O4 C29 C30 O5 72.8(4) . . . . ?
O5 C1 C2 C3 176.2(3) . . . . ?
O5 C1 C6 C5 -174.8(3) . . . . ?
N1 C7 C8 C9 2.6(5) . . . . ?
N1 C11 C12 N2 -39.6(4) . . . . ?
N1 C11 C12 C13 140.7(3) . . . . ?
N2 C12 C13 C14 0.1(5) . . . . ?
N2 C16 C17 C18 150.9(3) . . . . ?
N2 C16 C17 C22 -23.7(5) . . . . ?
C1 O5 C30 C29 -161.5(3) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C2 C1 C6 C5 4.4(5) . . . . ?
C2 C3 C4 C5 3.5(5) . . . . ?
C2 C3 C4 C7 -168.5(3) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C3 C4 C7 N1 129.9(3) . . . . ?
C3 C4 C7 C8 -47.0(5) . . . . ?
C4 C5 C6 C1 -1.9(5) . . . . ?
C4 C7 C8 C9 179.3(3) . . . . ?
C5 C4 C7 N1 -42.0(4) . . . . ?
C5 C4 C7 C8 141.0(4) . . . . ?
C6 C1 C2 C3 -2.8(5) . . . . ?
C7 N1 C11 C10 -2.8(5) . . . . ?
C7 N1 C11 C12 173.1(3) . . . . ?
C7 C4 C5 C6 170.3(3) . . . . ?
C7 C8 C9 C10 -2.4(6) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 N1 2.9(5) . . . . ?
C9 C10 C11 C12 -172.7(3) . . . . ?
C10 C11 C12 N2 136.4(3) . . . . ?
C10 C11 C12 C13 -43.4(5) . . . . ?
C11 N1 C7 C4 -177.0(3) . . . . ?
C11 N1 C7 C8 0.0(5) . . . . ?
C11 C12 C13 C14 179.9(3) . . . . ?
C12 N2 C16 C15 -0.1(5) . . . . ?
C12 N2 C16 C17 -178.9(3) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 N2 -0.4(5) . . . . ?
C14 C15 C16 C17 178.3(3) . . . . ?
C15 C16 C17 C18 -27.9(5) . . . . ?
C15 C16 C17 C22 157.5(3) . . . . ?
C16 N2 C12 C11 -179.5(3) . . . . ?
C16 N2 C12 C13 0.3(5) . . . . ?
C16 C17 C18 C19 -171.8(3) . . . . ?
C16 C17 C22 C21 172.7(3) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C18 C17 C22 C21 -2.2(5) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C18 C19 C20 O1A -169.1(6) . . . . ?
C18 C19 C20 O1B 165.2(6) . . . . ?
C19 C20 C21 C22 2.3(6) . . . . ?
C19 C20 O1A C23A -152.1(7) . . . . ?
C19 C20 O1B C23B -159.4(7) . . . . ?
C20 C21 C22 C17 -0.4(5) . . . . ?
C20 O1A C23A C24A 73.4(16) . . . . ?
C20 O1B C23B C24B 163.6(13) . . . . ?
C21 C20 O1A C23A 40.7(11) . . . . ?
C21 C20 O1B C23B 7.0(11) . . . . ?
C22 C17 C18 C19 3.0(5) . . . . ?
C25 O2A C24A C23A 117.2(10) . . . . ?
C25 O2B C24B C23B 72.4(12) . . . . ?
C26 O3 C27 C28 -174.5(3) . . . . ?
C26 C25 O2A C24A -174.3(7) . . . . ?
C26 C25 O2B C24B 166.0(8) . . . . ?
C27 O3 C26 C25 -75.3(5) . . . . ?
C28 O4 C29 C30 88.0(4) . . . . ?
C29 O4 C28 C27 -161.6(3) . . . . ?
C30 O5 C1 C2 -3.4(5) . . . . ?
C30 O5 C1 C6 175.6(3) . . . . ?
O1A C20 C21 C22 168.9(6) . . . . ?
O1A C23A C24A O2A 169.5(9) . . . . ?
O2A C25 C26 O3 -171.5(7) . . . . ?
O1B C20 C21 C22 -163.5(7) . . . . ?
O1B C23B C24B O2B -171.3(8) . . . . ?
O2B C25 C26 O3 170.6(5) . . . . ?

_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 0.097 0.667 0.865 7.3 0.0 ?
2 0.097 0.833 0.365 7.3 0.0 ?
3 0.250 0.137 0.500 153.2 21.2 ?
4 0.250 0.363 1.000 153.2 21.1 ?
5 0.403 0.667 0.135 7.3 0.0 ?
6 0.403 0.833 0.635 7.3 0.0 ?
7 0.597 0.167 0.365 7.3 0.0 ?
8 0.597 0.333 0.865 7.3 0.0 ?
9 0.750 0.637 1.000 153.2 21.2 ?
10 0.750 0.863 0.500 153.2 21.1 ?
11 0.903 0.167 0.635 7.3 0.0 ?
12 0.903 0.333 0.135 7.3 0.0 ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.818
_oxdiff_exptl_absorpt_empirical_full_min 0.233
_vrf_PLAT029_2016jlzz1072dgty    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.901 Why?  
RESPONSE: The crystal moved out of the beam during the data collection.  This 
was not noticed until very much later when it was no longer possible to collect 
a further dataset.
;
_vrf_PLAT911_2016jlzz1072dgty    
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1106 Report
RESPONSE: The crystal moved out of the beam during the data collection.  This 
was not noticed until very much later when it was no longer possible to collect 
a further dataset.
;
####################################################################### 
# 
# 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_zzix-23_k
_database_code_depnum_ccdc_archive 'CCDC 1961266'
loop_
_audit_author_name
_audit_author_address
'Zhi-Hui Zhang'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.24 svn.r3677 for OlexSys, GUI svn.r5967)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H76 N6 O6 Pt, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C67 H79 B2 F8 N7 O6 Pt'
_chemical_formula_weight         1447.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         C65H76B2F8N6O6Pt
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'
B B 0.0013 0.0007 '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                   10.1982(5)
_cell_length_b                   18.2063(7)
_cell_length_c                   19.7708(8)
_cell_angle_alpha                105.665(4)
_cell_angle_beta                 99.693(4)
_cell_angle_gamma                96.105(4)
_cell_volume                     3439.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7220
_cell_measurement_theta_min      1.8030
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.05
_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  0.1614
_diffrn_reflns_av_unetI/netI     0.1418
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54267
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         1.826
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00  20.00   1.00   60.00    --  -16.70 -60.00-120.00  126
  2  ω   -106.00  20.00   1.00   60.00    --  -16.70 -60.00  30.00  126
  3  ω   -106.00  20.00   1.00   60.00    --  -16.70 -60.00-180.00  126
  4  ω   -106.00  20.00   1.00   60.00    --  -16.70 -60.00 -60.00  126
  5  ω   -106.00  20.00   1.00   60.00    --  -16.70 -60.00 150.00  126
  6  ω   -106.00  20.00   1.00   60.00    --  -16.70 -60.00 -30.00  126
  7  ω   -106.00  19.00   1.00   60.00    --  -16.70 -57.00  90.00  125
  8  ω    -53.00  37.00   1.00   60.00    --  -16.70  60.00-120.00   90
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212551000
_diffrn_orient_matrix_UB_12      -0.0397251000
_diffrn_orient_matrix_UB_13      -0.0188968000
_diffrn_orient_matrix_UB_21      -0.0428441000
_diffrn_orient_matrix_UB_22      -0.0031408000
_diffrn_orient_matrix_UB_23      0.0242071000
_diffrn_orient_matrix_UB_31      -0.0531192000
_diffrn_orient_matrix_UB_32      0.0096050000
_diffrn_orient_matrix_UB_33      -0.0225099000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7976
_reflns_number_total             12157
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip n/a (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.796
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         12157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.013
_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)+(0.0820P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1855
_refine_special_details          ?
_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 C(H,H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C68(H68A,H68B), C81(H81A,H81B), C83(H83A,H83B), C86(H86A,
 H86B), C92(H92A,H92B), C95(H95A,H95B), C100(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C45(H45), C5(H5), C9(H9), C14(H14A), C25(H25), C29(H29), C32(H32),
 C37(H37), C39(H39), C41(H41), C44(H44), C2(H2), C8(H8), C13(H13), C24(H24),
 C30(H30), C27(H27), C43(H43), C54(H54), C62(H62), C66(H66), C79(H79)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C35(H35A,H35B,
 H35C), C42(H42A,H42B,H42C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C70(H70A,
 H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C76(H76A,H76B,H76C),
 C87(H87A,H87B,H87C), C10(H10C,H10D,H10E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Pt2 Pt 0.53858(3) 0.44183(2) 0.27890(2) 0.04293(16) Uani 1 1 d . . . . .
N6 N 0.4669(6) 0.5376(4) 0.3179(4) 0.0355(17) Uani 1 1 d . . . . .
N7 N 0.6024(6) 0.3410(4) 0.2406(4) 0.0380(18) Uani 1 1 d . . . . .
N2 N 0.7406(6) 0.4811(4) 0.2747(4) 0.0352(17) Uani 1 1 d . . . . .
O14 O 0.3631(6) 0.3927(4) 0.2892(4) 0.0498(18) Uani 1 1 d . . . . .
F16 F 1.0349(5) 0.6478(3) 0.1871(3) 0.0583(15) Uani 1 1 d . . . . .
F3 F 0.4411(6) 0.2901(3) 0.3807(4) 0.0773(19) Uani 1 1 d . . . . .
N1 N 0.5373(7) 0.2684(4) 0.2182(4) 0.0393(18) Uani 1 1 d . . . . .
F2 F 0.6109(6) 0.2268(3) 0.3456(3) 0.0614(15) Uani 1 1 d . . . . .
F10 F 0.4120(7) 0.1600(4) 0.3508(4) 0.088(2) Uani 1 1 d . . . . .
F12 F 0.8589(7) 0.5592(4) 0.1168(4) 0.106(3) Uani 1 1 d . . . . .
O1 O 0.8196(5) 0.2506(3) 0.0324(3) 0.0475(16) Uani 1 1 d . . . . .
N16 N 0.4233(6) 0.4582(4) 0.1833(4) 0.040(2) Uani 1 1 d . . . . .
F18 F 1.0267(6) 0.5964(4) 0.0683(3) 0.0706(17) Uani 1 1 d . . . . .
F1 F 0.8847(6) 0.6776(4) 0.1036(3) 0.0757(19) Uani 1 1 d . . . . .
F4 F 0.5613(7) 0.2317(4) 0.4533(4) 0.086(2) Uani 1 1 d . . . . .
N5 N 0.6343(6) 0.2261(4) 0.2020(4) 0.0393(18) Uani 1 1 d . . . . .
C7 C 0.7560(8) 0.2708(5) 0.2148(5) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.839416 0.254100 0.208346 0.044 Uiso 1 1 calc R U . . .
O9 O 0.8454(7) 0.4072(5) 0.5260(4) 0.069(2) Uani 1 1 d . . . . .
C40 C 0.3709(8) 0.5590(5) 0.2752(5) 0.039(2) Uani 1 1 d . . . . .
C45 C 0.6579(8) 0.6266(5) 0.2340(5) 0.043(2) Uani 1 1 d . . . . .
H45 H 0.643444 0.584932 0.191123 0.052 Uiso 1 1 calc R U . . .
C1 C 0.7332(8) 0.3447(5) 0.2389(5) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.5017(9) 0.5698(5) 0.3905(6) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.7557(9) 0.6827(5) 0.3614(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.806980 0.678144 0.404439 0.054 Uiso 1 1 calc R U . . .
C48 C 0.7231(8) 0.2940(5) 0.0501(5) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.6232(8) 0.7521(5) 0.2974(5) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.582758 0.796761 0.297158 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6227(9) 0.4614(5) 0.3874(5) 0.042(2) Uani 1 1 d . . . . .
C14 C 0.3102(8) 0.6199(5) 0.3042(5) 0.039(2) Uani 1 1 d . . . . .
H14A H 0.242839 0.636369 0.274859 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7358(8) 0.6211(5) 0.2976(5) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.8085(8) 0.5540(5) 0.2953(5) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.5276(8) 0.7024(5) 0.1635(5) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.6072(9) 0.7708(5) 0.1478(5) 0.050(3) Uani 1 1 d . . . . .
H21A H 0.560183 0.778024 0.103115 0.076 Uiso 1 1 calc R U . . .
H21B H 0.697715 0.759831 0.142798 0.076 Uiso 1 1 calc R U . . .
H21C H 0.614237 0.817887 0.187421 0.076 Uiso 1 1 calc R U . . .
O23 O 1.0518(8) 0.2346(5) 0.2516(5) 0.096(3) Uani 1 1 d . . . . .
C25 C 0.4998(8) 0.1035(5) 0.1937(5) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.444788 0.130927 0.222472 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8147(8) 0.4204(5) 0.2622(5) 0.038(2) Uani 1 1 d . . . . .
C29 C 0.4929(8) 0.2917(5) 0.0635(5) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.406623 0.263318 0.059227 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3497(9) 0.6583(5) 0.3791(6) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.311334 0.702012 0.400102 0.061 Uiso 1 1 calc R U . . .
C33 C 0.6026(8) 0.6919(5) 0.2338(5) 0.040(2) Uani 1 1 d . . . . .
C36 C 0.5148(8) 0.3720(5) 0.0903(5) 0.039(2) Uani 1 1 d . . . . .
C37 C 0.6916(8) 0.1053(4) 0.1363(5) 0.038(2) Uani 1 1 d . . . . .
H37 H 0.763173 0.133566 0.124079 0.045 Uiso 1 1 calc R U . . .
C39 C 0.4416(9) 0.6322(5) 0.4199(5) 0.041(2) Uani 1 1 d . . . . .
H39 H 0.465896 0.657089 0.470115 0.050 Uiso 1 1 calc R U . . .
C41 C 0.5955(8) 0.2533(5) 0.0433(5) 0.039(2) Uani 1 1 d . . . . .
H41 H 0.579315 0.198550 0.024496 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2949(8) 0.4188(5) 0.0626(5) 0.047(2) Uani 1 1 d . . . . .
H44 H 0.280554 0.386408 0.014557 0.057 Uiso 1 1 calc R U . . .
C46 C 0.5925(8) 0.5312(5) 0.4275(5) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.2294(8) 0.5154(5) 0.1526(5) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.170866 0.551006 0.167518 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7025(8) 0.7490(5) 0.3626(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.4081(8) 0.4156(5) 0.1123(6) 0.044(2) Uani 1 1 d . . . . .
C8 C 0.5641(9) -0.0130(5) 0.1325(6) 0.054(3) Uani 1 1 d . . . . .
H8 H 0.550651 -0.067864 0.117922 0.065 Uiso 1 1 calc R U . . .
O10 O 1.0566(7) 0.2068(5) 0.0994(6) 0.093(3) Uani 1 1 d . . . . .
C11 C 0.6059(8) 0.1434(5) 0.1755(5) 0.041(2) Uani 1 1 d . . . . .
C13 C 0.6415(8) 0.4125(5) 0.0939(5) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.657150 0.467330 0.111689 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4745(9) 0.0235(5) 0.1696(6) 0.051(3) Uani 1 1 d . . . . .
C17 C 0.6719(8) 0.0254(5) 0.1151(5) 0.046(2) Uani 1 1 d . . . . .
C24 C 0.7054(9) 0.4161(5) 0.4150(6) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.724086 0.369131 0.386074 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3636(10) -0.0244(6) 0.1900(7) 0.065(3) Uani 1 1 d . . . . .
C22 C 0.7689(15) 0.7947(7) 0.4981(6) 0.097(5) Uani 1 1 d . . . . .
H22A H 0.778724 0.839468 0.540416 0.146 Uiso 1 1 calc R U . . .
H22B H 0.855588 0.776196 0.497068 0.146 Uiso 1 1 calc R U . . .
H22C H 0.701424 0.753371 0.500489 0.146 Uiso 1 1 calc R U . . .
C30 C 0.7449(8) 0.3743(5) 0.0721(5) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.828876 0.402497 0.072147 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2454(10) 0.0213(6) 0.2030(7) 0.082(4) Uani 1 1 d . . . . .
H26A H 0.167308 -0.013638 0.205193 0.124 Uiso 1 1 calc R U . . .
H26B H 0.221305 0.043615 0.163562 0.124 Uiso 1 1 calc R U . . .
H26C H 0.273061 0.062871 0.248421 0.124 Uiso 1 1 calc R U . . .
C34 C 0.3395(9) 0.5099(5) 0.2003(5) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.2041(8) 0.4674(5) 0.0812(6) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.127203 0.468691 0.047154 0.057 Uiso 1 1 calc R U . . .
O31 O 0.9370(10) 0.3084(6) 0.3688(6) 0.110(3) Uani 1 1 d . . . . .
C35 C 0.4233(11) -0.0414(6) 0.2595(6) 0.073(4) Uani 1 1 d . . . . .
H35A H 0.454596 0.007295 0.297908 0.110 Uiso 1 1 calc R U . . .
H35B H 0.499298 -0.069229 0.252132 0.110 Uiso 1 1 calc R U . . .
H35C H 0.354123 -0.073212 0.272800 0.110 Uiso 1 1 calc R U . . .
C42 C 0.5127(9) 0.6310(5) 0.0997(5) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.457742 0.587696 0.107402 0.071 Uiso 1 1 calc R U . . .
H42B H 0.601953 0.617911 0.094483 0.071 Uiso 1 1 calc R U . . .
H42C H 0.468819 0.641512 0.055948 0.071 Uiso 1 1 calc R U . . .
C43 C 0.9528(8) 0.4328(5) 0.2748(5) 0.039(2) Uani 1 1 d . . . . .
H43 H 1.000904 0.390435 0.266351 0.047 Uiso 1 1 calc R U . . .
C38 C 0.3027(10) -0.0991(5) 0.1294(7) 0.078(4) Uani 1 1 d . . . . .
H38A H 0.224557 -0.125018 0.141518 0.117 Uiso 1 1 calc R U . . .
H38B H 0.370366 -0.133423 0.123398 0.117 Uiso 1 1 calc R U . . .
H38C H 0.274208 -0.086499 0.084527 0.117 Uiso 1 1 calc R U . . .
C47 C 0.9895(13) 0.8166(7) 0.2611(7) 0.093(4) Uani 1 1 d . . . . .
H47A H 1.022652 0.796969 0.216951 0.139 Uiso 1 1 calc R U . . .
H47B H 1.002322 0.873191 0.274808 0.139 Uiso 1 1 calc R U . . .
H47C H 0.893463 0.796283 0.252991 0.139 Uiso 1 1 calc R U . . .
N50 N 1.1176(13) 0.7710(7) 0.3635(8) 0.118(5) Uani 1 1 d . . . . .
C51 C 0.7593(10) 0.4452(6) 0.4890(7) 0.059(3) Uani 1 1 d . . . . .
C54 C 0.9504(9) 0.5669(5) 0.3092(5) 0.046(2) Uani 1 1 d . . . . .
H54 H 0.997837 0.618349 0.325391 0.055 Uiso 1 1 calc R U . . .
C55 C 0.7675(9) -0.0181(5) 0.0728(7) 0.065(3) Uani 1 1 d . . . . .
C58 C 0.7236(10) 0.8180(5) 0.4301(5) 0.051(3) Uani 1 1 d . . . . .
C60 C 1.0431(11) 0.2310(7) 0.0365(9) 0.089(4) Uani 1 1 d . . . . .
H60A H 1.005154 0.186043 -0.006194 0.107 Uiso 1 1 calc R U . . .
H60B H 1.132801 0.252779 0.031313 0.107 Uiso 1 1 calc R U . . .
C62 C 0.7341(10) 0.5131(6) 0.5329(6) 0.056(3) Uani 1 1 d . . . . .
H62 H 0.773239 0.529967 0.582687 0.067 Uiso 1 1 calc R U . . .
C66 C 1.0201(9) 0.5068(5) 0.2996(5) 0.050(3) Uani 1 1 d . . . . .
H66 H 1.115835 0.516187 0.310219 0.060 Uiso 1 1 calc R U . . .
C68 C 0.9535(9) 0.2899(5) 0.0409(6) 0.060(3) Uani 1 1 d . . . . .
H68A H 0.980378 0.330138 0.087998 0.072 Uiso 1 1 calc R U . . .
H68B H 0.958179 0.315001 0.002589 0.072 Uiso 1 1 calc R U . . .
C70 C 0.5940(11) 0.8505(7) 0.4383(6) 0.081(4) Uani 1 1 d . . . . .
H70A H 0.523860 0.809408 0.438551 0.121 Uiso 1 1 calc R U . . .
H70B H 0.564842 0.870753 0.398019 0.121 Uiso 1 1 calc R U . . .
H70C H 0.609717 0.892182 0.483462 0.121 Uiso 1 1 calc R U . . .
C72 C 0.3858(8) 0.7184(6) 0.1700(5) 0.055(3) Uani 1 1 d . . . . .
H72A H 0.333927 0.673579 0.177013 0.082 Uiso 1 1 calc R U . . .
H72B H 0.341344 0.728234 0.126072 0.082 Uiso 1 1 calc R U . . .
H72C H 0.391154 0.763841 0.211152 0.082 Uiso 1 1 calc R U . . .
C73 C 0.6941(11) -0.0845(7) 0.0115(7) 0.100(5) Uani 1 1 d . . . . .
H73A H 0.637897 -0.065598 -0.023408 0.150 Uiso 1 1 calc R U . . .
H73B H 0.636939 -0.119038 0.028901 0.150 Uiso 1 1 calc R U . . .
H73C H 0.759134 -0.112854 -0.011586 0.150 Uiso 1 1 calc R U . . .
C76 C 0.8766(16) 0.0319(8) 0.0609(11) 0.177(10) Uani 1 1 d . . . . .
H76A H 0.951157 0.003266 0.052004 0.265 Uiso 1 1 calc R U . . .
H76B H 0.907943 0.076797 0.103416 0.265 Uiso 1 1 calc R U . . .
H76C H 0.844314 0.049321 0.019197 0.265 Uiso 1 1 calc R U . . .
B77 B 0.9510(11) 0.6198(7) 0.1194(8) 0.058(3) Uani 1 1 d . . . . .
C79 C 0.6493(9) 0.5567(6) 0.5022(6) 0.054(3) Uani 1 1 d . . . . .
H79 H 0.629897 0.603260 0.531421 0.065 Uiso 1 1 calc R U . . .
C81 C 1.0630(15) 0.2139(11) 0.3154(10) 0.134(7) Uani 1 1 d . . . . .
H81A H 1.147787 0.242757 0.348549 0.161 Uiso 1 1 calc R U . . .
H81B H 1.069058 0.158115 0.304449 0.161 Uiso 1 1 calc R U . . .
C83 C 0.9530(16) 0.2286(8) 0.3508(9) 0.113(5) Uani 1 1 d . . . . .
H83A H 0.968271 0.212755 0.395282 0.136 Uiso 1 1 calc R U . . .
H83B H 0.868847 0.196846 0.319250 0.136 Uiso 1 1 calc R U . . .
C86 C 0.8846(12) 0.3350(7) 0.4859(7) 0.079(4) Uani 1 1 d . . . . .
H86A H 0.803675 0.300655 0.453307 0.095 Uiso 1 1 calc R U . . .
H86B H 0.922908 0.307985 0.520022 0.095 Uiso 1 1 calc R U . . .
C87 C 0.8487(13) -0.0592(10) 0.1261(8) 0.137(7) Uani 1 1 d . . . . .
H87A H 0.785311 -0.097172 0.136298 0.205 Uiso 1 1 calc R U . . .
H87B H 0.893651 -0.019974 0.171110 0.205 Uiso 1 1 calc R U . . .
H87C H 0.916138 -0.085186 0.103309 0.205 Uiso 1 1 calc R U . . .
C92 C 1.1586(12) 0.2517(7) 0.1571(7) 0.080(4) Uani 1 1 d . . . . .
H92A H 1.142093 0.305810 0.171329 0.097 Uiso 1 1 calc R U . . .
H92B H 1.247043 0.251264 0.142827 0.097 Uiso 1 1 calc R U . . .
C95 C 1.1594(11) 0.2198(6) 0.2172(8) 0.079(4) Uani 1 1 d . . . . .
H95A H 1.156375 0.163172 0.199576 0.095 Uiso 1 1 calc R U . . .
H95B H 1.244951 0.241709 0.252601 0.095 Uiso 1 1 calc R U . . .
B97 B 0.5054(14) 0.2261(7) 0.3811(8) 0.063(4) Uani 1 1 d . . . . .
C100 C 0.9850(13) 0.3506(8) 0.4435(7) 0.092(4) Uani 1 1 d . . . . .
H10A H 1.002099 0.406633 0.448948 0.111 Uiso 1 1 calc R U . . .
H10B H 1.071016 0.335038 0.461722 0.111 Uiso 1 1 calc R U . . .
C104 C 1.0644(14) 0.7918(8) 0.3186(9) 0.093(5) Uani 1 1 d . . . . .
C10 C 0.8305(13) 0.8798(6) 0.4227(7) 0.100(5) Uani 1 1 d . . . . .
H10C H 0.837267 0.927876 0.461235 0.151 Uiso 1 1 calc R U . . .
H10D H 0.804564 0.889282 0.376090 0.151 Uiso 1 1 calc R U . . .
H10E H 0.917933 0.861833 0.425888 0.151 Uiso 1 1 calc R U . . .
H14 H 0.315(14) 0.369(9) 0.249(8) 0.151 Uiso 1 1 d . 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
Pt2 N6 1.976(6) . ?
Pt2 N7 2.010(6) . ?
Pt2 N2 2.131(6) . ?
Pt2 O14 1.981(6) . ?
Pt2 N16 2.163(8) . ?
Pt2 C12 2.090(10) . ?
N6 C40 1.343(11) . ?
N6 C3 1.364(11) . ?
N7 N1 1.335(9) . ?
N7 C1 1.335(10) . ?
N2 C18 1.352(10) . ?
N2 C28 1.394(10) . ?
O14 H14 0.83(14) . ?
F16 B77 1.392(14) . ?
F3 B97 1.399(14) . ?
N1 N5 1.344(9) . ?
F2 B97 1.381(13) . ?
F10 B97 1.374(13) . ?
F12 B77 1.355(13) . ?
O1 C48 1.360(9) . ?
O1 C68 1.433(10) . ?
N16 C6 1.382(11) . ?
N16 C34 1.350(10) . ?
F18 B77 1.377(13) . ?
F1 B77 1.385(14) . ?
F4 B97 1.417(16) . ?
N5 C7 1.355(9) . ?
N5 C11 1.433(10) . ?
C7 H7 0.9500 . ?
C7 C1 1.360(11) . ?
O9 C51 1.403(12) . ?
O9 C86 1.474(13) . ?
C40 C14 1.365(11) . ?
C40 C34 1.470(12) . ?
C45 H45 0.9500 . ?
C45 C15 1.403(12) . ?
C45 C33 1.371(11) . ?
C1 C28 1.445(11) . ?
C3 C39 1.384(11) . ?
C3 C46 1.441(13) . ?
C5 H5 0.9500 . ?
C5 C15 1.412(12) . ?
C5 C4 1.371(12) . ?
C48 C41 1.394(11) . ?
C48 C30 1.389(11) . ?
C9 H9 0.9500 . ?
C9 C33 1.395(12) . ?
C9 C4 1.420(13) . ?
C12 C46 1.399(11) . ?
C12 C24 1.387(13) . ?
C14 H14A 0.9500 . ?
C14 C32 1.423(13) . ?
C15 C18 1.489(12) . ?
C18 C54 1.408(11) . ?
C20 C21 1.544(12) . ?
C20 C33 1.540(13) . ?
C20 C42 1.520(12) . ?
C20 C72 1.525(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O23 C81 1.402(16) . ?
O23 C95 1.397(13) . ?
C25 H25 0.9500 . ?
C25 C11 1.392(11) . ?
C25 C16 1.384(12) . ?
C28 C43 1.371(11) . ?
C29 H29 0.9500 . ?
C29 C36 1.394(11) . ?
C29 C41 1.375(11) . ?
C32 H32 0.9500 . ?
C32 C39 1.342(13) . ?
C36 C6 1.469(11) . ?
C36 C13 1.398(10) . ?
C37 H37 0.9500 . ?
C37 C11 1.383(11) . ?
C37 C17 1.383(11) . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
C44 H44 0.9500 . ?
C44 C6 1.402(13) . ?
C44 C27 1.375(12) . ?
C46 C79 1.419(13) . ?
C2 H2 0.9500 . ?
C2 C34 1.370(12) . ?
C2 C27 1.410(12) . ?
C4 C58 1.532(12) . ?
C8 H8 0.9500 . ?
C8 C16 1.381(12) . ?
C8 C17 1.381(12) . ?
O10 C60 1.419(16) . ?
O10 C92 1.403(13) . ?
C13 H13 0.9500 . ?
C13 C30 1.390(11) . ?
C16 C19 1.529(13) . ?
C17 C55 1.536(11) . ?
C24 H24 0.9500 . ?
C24 C51 1.404(14) . ?
C19 C26 1.554(13) . ?
C19 C35 1.529(16) . ?
C19 C38 1.537(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C58 1.530(15) . ?
C30 H30 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
O31 C83 1.434(15) . ?
O31 C100 1.441(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C66 1.363(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C104 1.46(2) . ?
N50 C104 1.135(19) . ?
C51 C62 1.382(14) . ?
C54 H54 0.9500 . ?
C54 C66 1.356(12) . ?
C55 C73 1.484(13) . ?
C55 C76 1.452(15) . ?
C55 C87 1.619(19) . ?
C58 C70 1.520(14) . ?
C58 C10 1.537(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C68 1.477(14) . ?
C62 H62 0.9500 . ?
C62 C79 1.405(14) . ?
C66 H66 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C79 H79 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C83 1.431(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C100 1.479(16) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C95 1.455(16) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 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
N6 Pt2 N7 176.6(3) . . ?
N6 Pt2 N2 104.3(3) . . ?
N6 Pt2 O14 82.5(3) . . ?
N6 Pt2 N16 77.7(3) . . ?
N6 Pt2 C12 81.8(3) . . ?
N7 Pt2 N2 78.9(3) . . ?
N7 Pt2 N16 102.7(3) . . ?
N7 Pt2 C12 97.8(3) . . ?
N2 Pt2 N16 102.8(3) . . ?
O14 Pt2 N7 94.2(3) . . ?
O14 Pt2 N2 170.8(3) . . ?
O14 Pt2 N16 84.7(3) . . ?
O14 Pt2 C12 92.1(3) . . ?
C12 Pt2 N2 82.7(3) . . ?
C12 Pt2 N16 159.5(3) . . ?
C40 N6 Pt2 119.2(6) . . ?
C40 N6 C3 123.7(7) . . ?
C3 N6 Pt2 116.0(6) . . ?
N1 N7 Pt2 131.2(5) . . ?
C1 N7 Pt2 116.5(5) . . ?
C1 N7 N1 112.3(7) . . ?
C18 N2 Pt2 129.2(5) . . ?
C18 N2 C28 117.9(7) . . ?
C28 N2 Pt2 111.5(5) . . ?
Pt2 O14 H14 110(10) . . ?
N7 N1 N5 103.5(6) . . ?
C48 O1 C68 117.9(7) . . ?
C6 N16 Pt2 129.5(6) . . ?
C34 N16 Pt2 110.9(6) . . ?
C34 N16 C6 118.5(8) . . ?
N1 N5 C7 112.1(7) . . ?
N1 N5 C11 121.5(6) . . ?
C7 N5 C11 126.4(7) . . ?
N5 C7 H7 127.4 . . ?
N5 C7 C1 105.2(7) . . ?
C1 C7 H7 127.4 . . ?
C51 O9 C86 119.3(9) . . ?
N6 C40 C14 119.2(8) . . ?
N6 C40 C34 113.9(7) . . ?
C14 C40 C34 126.9(8) . . ?
C15 C45 H45 120.0 . . ?
C33 C45 H45 120.0 . . ?
C33 C45 C15 120.0(9) . . ?
N7 C1 C7 106.9(7) . . ?
N7 C1 C28 117.5(8) . . ?
C7 C1 C28 135.6(8) . . ?
N6 C3 C39 117.1(9) . . ?
N6 C3 C46 114.8(8) . . ?
C39 C3 C46 128.0(10) . . ?
C15 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C15 121.4(9) . . ?
O1 C48 C41 116.0(7) . . ?
O1 C48 C30 123.8(7) . . ?
C30 C48 C41 120.1(8) . . ?
C33 C9 H9 118.9 . . ?
C33 C9 C4 122.2(8) . . ?
C4 C9 H9 118.9 . . ?
C46 C12 Pt2 109.4(7) . . ?
C24 C12 Pt2 125.5(7) . . ?
C24 C12 C46 124.9(9) . . ?
C40 C14 H14A 120.6 . . ?
C40 C14 C32 118.8(8) . . ?
C32 C14 H14A 120.6 . . ?
C45 C15 C5 119.8(8) . . ?
C45 C15 C18 119.4(8) . . ?
C5 C15 C18 120.5(8) . . ?
N2 C18 C15 121.0(7) . . ?
N2 C18 C54 119.9(8) . . ?
C54 C18 C15 118.9(7) . . ?
C33 C20 C21 108.8(7) . . ?
C42 C20 C21 108.3(8) . . ?
C42 C20 C33 112.6(8) . . ?
C42 C20 C72 107.0(7) . . ?
C72 C20 C21 109.7(8) . . ?
C72 C20 C33 110.3(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C95 O23 C81 113.5(10) . . ?
C11 C25 H25 120.1 . . ?
C16 C25 H25 120.1 . . ?
C16 C25 C11 119.8(8) . . ?
N2 C28 C1 113.9(7) . . ?
C43 C28 N2 122.1(7) . . ?
C43 C28 C1 123.9(8) . . ?
C36 C29 H29 119.8 . . ?
C41 C29 H29 119.8 . . ?
C41 C29 C36 120.3(7) . . ?
C14 C32 H32 120.2 . . ?
C39 C32 C14 119.5(8) . . ?
C39 C32 H32 120.2 . . ?
C45 C33 C9 119.3(9) . . ?
C45 C33 C20 121.0(8) . . ?
C9 C33 C20 119.5(8) . . ?
C29 C36 C6 122.3(7) . . ?
C29 C36 C13 118.6(7) . . ?
C13 C36 C6 119.0(7) . . ?
C11 C37 H37 120.4 . . ?
C17 C37 H37 120.4 . . ?
C17 C37 C11 119.1(8) . . ?
C3 C39 H39 119.3 . . ?
C32 C39 C3 121.5(9) . . ?
C32 C39 H39 119.3 . . ?
C48 C41 H41 119.7 . . ?
C29 C41 C48 120.5(8) . . ?
C29 C41 H41 119.7 . . ?
C6 C44 H44 119.0 . . ?
C27 C44 H44 119.0 . . ?
C27 C44 C6 122.0(9) . . ?
C12 C46 C3 117.5(8) . . ?
C12 C46 C79 117.4(9) . . ?
C79 C46 C3 125.1(9) . . ?
C34 C2 H2 120.4 . . ?
C34 C2 C27 119.1(8) . . ?
C27 C2 H2 120.4 . . ?
C5 C4 C9 117.2(8) . . ?
C5 C4 C58 123.3(9) . . ?
C9 C4 C58 119.5(8) . . ?
N16 C6 C36 119.1(8) . . ?
N16 C6 C44 118.9(8) . . ?
C44 C6 C36 121.8(9) . . ?
C16 C8 H8 118.0 . . ?
C17 C8 H8 118.0 . . ?
C17 C8 C16 124.0(8) . . ?
C92 O10 C60 115.5(10) . . ?
C25 C11 N5 119.7(7) . . ?
C37 C11 N5 118.5(7) . . ?
C37 C11 C25 121.6(8) . . ?
C36 C13 H13 119.3 . . ?
C30 C13 C36 121.4(8) . . ?
C30 C13 H13 119.3 . . ?
C25 C16 C19 122.7(8) . . ?
C8 C16 C25 117.1(8) . . ?
C8 C16 C19 119.7(8) . . ?
C37 C17 C55 119.9(8) . . ?
C8 C17 C37 118.1(8) . . ?
C8 C17 C55 122.0(8) . . ?
C12 C24 H24 122.6 . . ?
C12 C24 C51 114.7(9) . . ?
C51 C24 H24 122.6 . . ?
C16 C19 C26 110.4(9) . . ?
C16 C19 C35 108.3(9) . . ?
C16 C19 C38 111.6(9) . . ?
C35 C19 C26 108.9(10) . . ?
C35 C19 C38 111.6(10) . . ?
C38 C19 C26 106.1(9) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C58 C22 H22A 109.5 . . ?
C58 C22 H22B 109.5 . . ?
C58 C22 H22C 109.5 . . ?
C48 C30 C13 118.7(8) . . ?
C48 C30 H30 120.7 . . ?
C13 C30 H30 120.7 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N16 C34 C40 115.4(8) . . ?
N16 C34 C2 123.3(8) . . ?
C2 C34 C40 121.2(8) . . ?
C44 C27 C2 117.5(8) . . ?
C44 C27 H27 121.2 . . ?
C2 C27 H27 121.2 . . ?
C83 O31 C100 114.4(12) . . ?
C19 C35 H35A 109.5 . . ?
C19 C35 H35B 109.5 . . ?
C19 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C42 H42A 109.5 . . ?
C20 C42 H42B 109.5 . . ?
C20 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C28 C43 H43 120.5 . . ?
C66 C43 C28 119.1(8) . . ?
C66 C43 H43 120.5 . . ?
C19 C38 H38A 109.5 . . ?
C19 C38 H38B 109.5 . . ?
C19 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C104 C47 H47A 109.5 . . ?
C104 C47 H47B 109.5 . . ?
C104 C47 H47C 109.5 . . ?
O9 C51 C24 122.6(9) . . ?
C62 C51 O9 113.0(11) . . ?
C62 C51 C24 124.3(10) . . ?
C18 C54 H54 119.6 . . ?
C66 C54 C18 120.8(8) . . ?
C66 C54 H54 119.6 . . ?
C17 C55 C87 105.4(10) . . ?
C73 C55 C17 112.3(8) . . ?
C73 C55 C87 103.1(10) . . ?
C76 C55 C17 114.2(8) . . ?
C76 C55 C73 118.1(12) . . ?
C76 C55 C87 101.5(12) . . ?
C4 C58 C10 106.9(8) . . ?
C22 C58 C4 111.4(8) . . ?
C22 C58 C10 110.9(10) . . ?
C70 C58 C4 111.6(8) . . ?
C70 C58 C22 106.1(10) . . ?
C70 C58 C10 109.9(9) . . ?
O10 C60 H60A 109.7 . . ?
O10 C60 H60B 109.7 . . ?
O10 C60 C68 109.7(11) . . ?
H60A C60 H60B 108.2 . . ?
C68 C60 H60A 109.7 . . ?
C68 C60 H60B 109.7 . . ?
C51 C62 H62 120.7 . . ?
C51 C62 C79 118.6(10) . . ?
C79 C62 H62 120.7 . . ?
C43 C66 H66 120.0 . . ?
C54 C66 C43 120.0(8) . . ?
C54 C66 H66 120.0 . . ?
O1 C68 C60 106.8(8) . . ?
O1 C68 H68A 110.4 . . ?
O1 C68 H68B 110.4 . . ?
C60 C68 H68A 110.4 . . ?
C60 C68 H68B 110.4 . . ?
H68A C68 H68B 108.6 . . ?
C58 C70 H70A 109.5 . . ?
C58 C70 H70B 109.5 . . ?
C58 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C20 C72 H72A 109.5 . . ?
C20 C72 H72B 109.5 . . ?
C20 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C55 C73 H73A 109.5 . . ?
C55 C73 H73B 109.5 . . ?
C55 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C55 C76 H76A 109.5 . . ?
C55 C76 H76B 109.5 . . ?
C55 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
F12 B77 F16 110.4(11) . . ?
F12 B77 F18 109.3(9) . . ?
F12 B77 F1 109.2(9) . . ?
F18 B77 F16 109.7(9) . . ?
F18 B77 F1 108.2(11) . . ?
F1 B77 F16 110.0(9) . . ?
C46 C79 H79 119.9 . . ?
C62 C79 C46 120.1(9) . . ?
C62 C79 H79 119.9 . . ?
O23 C81 H81A 108.8 . . ?
O23 C81 H81B 108.8 . . ?
O23 C81 C83 113.9(12) . . ?
H81A C81 H81B 107.7 . . ?
C83 C81 H81A 108.8 . . ?
C83 C81 H81B 108.8 . . ?
O31 C83 H83A 109.1 . . ?
O31 C83 H83B 109.1 . . ?
C81 C83 O31 112.5(13) . . ?
C81 C83 H83A 109.1 . . ?
C81 C83 H83B 109.1 . . ?
H83A C83 H83B 107.8 . . ?
O9 C86 H86A 109.4 . . ?
O9 C86 H86B 109.4 . . ?
O9 C86 C100 111.1(10) . . ?
H86A C86 H86B 108.0 . . ?
C100 C86 H86A 109.4 . . ?
C100 C86 H86B 109.4 . . ?
C55 C87 H87A 109.5 . . ?
C55 C87 H87B 109.5 . . ?
C55 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O10 C92 H92A 109.9 . . ?
O10 C92 H92B 109.9 . . ?
O10 C92 C95 108.8(11) . . ?
H92A C92 H92B 108.3 . . ?
C95 C92 H92A 109.9 . . ?
C95 C92 H92B 109.9 . . ?
O23 C95 C92 113.5(10) . . ?
O23 C95 H95A 108.9 . . ?
O23 C95 H95B 108.9 . . ?
C92 C95 H95A 108.9 . . ?
C92 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
F3 B97 F4 108.3(9) . . ?
F2 B97 F3 110.4(10) . . ?
F2 B97 F4 107.1(11) . . ?
F10 B97 F3 108.8(11) . . ?
F10 B97 F2 112.0(10) . . ?
F10 B97 F4 110.1(10) . . ?
O31 C100 C86 110.4(10) . . ?
O31 C100 H10A 109.6 . . ?
O31 C100 H10B 109.6 . . ?
C86 C100 H10A 109.6 . . ?
C86 C100 H10B 109.6 . . ?
H10A C100 H10B 108.1 . . ?
N50 C104 C47 177.2(17) . . ?
C58 C10 H10C 109.5 . . ?
C58 C10 H10D 109.5 . . ?
C58 C10 H10E 109.5 . . ?
H10C C10 H10D 109.5 . . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 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
Pt2 N6 C40 C14 172.4(6) . . . . ?
Pt2 N6 C40 C34 -5.4(9) . . . . ?
Pt2 N6 C3 C39 -173.5(6) . . . . ?
Pt2 N6 C3 C46 3.5(9) . . . . ?
Pt2 N7 N1 N5 -177.4(6) . . . . ?
Pt2 N7 C1 C7 177.1(6) . . . . ?
Pt2 N7 C1 C28 -2.1(11) . . . . ?
Pt2 N2 C18 C15 -25.0(13) . . . . ?
Pt2 N2 C18 C54 160.2(7) . . . . ?
Pt2 N2 C28 C1 13.4(9) . . . . ?
Pt2 N2 C28 C43 -163.4(7) . . . . ?
Pt2 N16 C6 C36 -26.2(11) . . . . ?
Pt2 N16 C6 C44 157.5(6) . . . . ?
Pt2 N16 C34 C40 17.1(9) . . . . ?
Pt2 N16 C34 C2 -160.7(7) . . . . ?
Pt2 C12 C46 C3 6.7(9) . . . . ?
Pt2 C12 C46 C79 -175.9(6) . . . . ?
Pt2 C12 C24 C51 174.4(6) . . . . ?
N6 C40 C14 C32 -0.8(12) . . . . ?
N6 C40 C34 N16 -8.9(11) . . . . ?
N6 C40 C34 C2 168.9(8) . . . . ?
N6 C3 C39 C32 2.2(13) . . . . ?
N6 C3 C46 C12 -7.0(11) . . . . ?
N6 C3 C46 C79 175.8(8) . . . . ?
N7 N1 N5 C7 0.9(9) . . . . ?
N7 N1 N5 C11 180.0(8) . . . . ?
N7 C1 C28 N2 -8.1(12) . . . . ?
N7 C1 C28 C43 168.7(9) . . . . ?
N2 C18 C54 C66 2.5(14) . . . . ?
N2 C28 C43 C66 -0.7(14) . . . . ?
N1 N7 C1 C7 -0.6(11) . . . . ?
N1 N7 C1 C28 -179.7(8) . . . . ?
N1 N5 C7 C1 -1.2(10) . . . . ?
N1 N5 C11 C25 -27.4(13) . . . . ?
N1 N5 C11 C37 157.1(8) . . . . ?
O1 C48 C41 C29 176.4(8) . . . . ?
O1 C48 C30 C13 -175.2(8) . . . . ?
N5 C7 C1 N7 1.1(10) . . . . ?
N5 C7 C1 C28 180.0(10) . . . . ?
C7 N5 C11 C25 151.6(9) . . . . ?
C7 N5 C11 C37 -23.9(13) . . . . ?
C7 C1 C28 N2 173.0(10) . . . . ?
C7 C1 C28 C43 -10.2(17) . . . . ?
O9 C51 C62 C79 179.9(8) . . . . ?
O9 C86 C100 O31 -123.6(11) . . . . ?
C40 N6 C3 C39 -5.7(12) . . . . ?
C40 N6 C3 C46 171.3(7) . . . . ?
C40 C14 C32 C39 -2.4(13) . . . . ?
C45 C15 C18 N2 -62.1(12) . . . . ?
C45 C15 C18 C54 112.7(10) . . . . ?
C1 N7 N1 N5 -0.2(10) . . . . ?
C1 C28 C43 C66 -177.3(9) . . . . ?
C3 N6 C40 C14 5.0(12) . . . . ?
C3 N6 C40 C34 -172.8(7) . . . . ?
C3 C46 C79 C62 178.3(8) . . . . ?
C5 C15 C18 N2 124.4(9) . . . . ?
C5 C15 C18 C54 -60.7(12) . . . . ?
C5 C4 C58 C22 -18.4(13) . . . . ?
C5 C4 C58 C70 -136.8(10) . . . . ?
C5 C4 C58 C10 102.9(11) . . . . ?
C48 O1 C68 C60 165.8(10) . . . . ?
C9 C4 C58 C22 160.9(9) . . . . ?
C9 C4 C58 C70 42.5(12) . . . . ?
C9 C4 C58 C10 -77.7(11) . . . . ?
C12 C46 C79 C62 1.1(13) . . . . ?
C12 C24 C51 O9 -179.8(8) . . . . ?
C12 C24 C51 C62 0.3(14) . . . . ?
C14 C40 C34 N16 173.5(8) . . . . ?
C14 C40 C34 C2 -8.7(14) . . . . ?
C14 C32 C39 C3 1.7(13) . . . . ?
C15 C45 C33 C9 -0.8(13) . . . . ?
C15 C45 C33 C20 174.4(8) . . . . ?
C15 C5 C4 C9 1.9(13) . . . . ?
C15 C5 C4 C58 -178.8(8) . . . . ?
C15 C18 C54 C66 -172.4(9) . . . . ?
C18 N2 C28 C1 -178.6(8) . . . . ?
C18 N2 C28 C43 4.5(13) . . . . ?
C18 C54 C66 C43 1.5(15) . . . . ?
C21 C20 C33 C45 -114.8(9) . . . . ?
C21 C20 C33 C9 60.5(10) . . . . ?
O23 C81 C83 O31 -59(2) . . . . ?
C25 C16 C19 C26 29.9(15) . . . . ?
C25 C16 C19 C35 -89.2(12) . . . . ?
C25 C16 C19 C38 147.6(10) . . . . ?
C28 N2 C18 C15 169.5(8) . . . . ?
C28 N2 C18 C54 -5.3(13) . . . . ?
C28 C43 C66 C54 -2.3(15) . . . . ?
C29 C36 C6 N16 116.7(10) . . . . ?
C29 C36 C6 C44 -67.1(13) . . . . ?
C29 C36 C13 C30 -0.6(14) . . . . ?
C33 C45 C15 C5 0.7(12) . . . . ?
C33 C45 C15 C18 -172.8(8) . . . . ?
C33 C9 C4 C5 -2.0(13) . . . . ?
C33 C9 C4 C58 178.6(8) . . . . ?
C36 C29 C41 C48 0.8(14) . . . . ?
C36 C13 C30 C48 -3.7(14) . . . . ?
C37 C17 C55 C73 -135.9(11) . . . . ?
C37 C17 C55 C76 2.0(18) . . . . ?
C37 C17 C55 C87 112.6(11) . . . . ?
C39 C3 C46 C12 169.5(8) . . . . ?
C39 C3 C46 C79 -7.6(14) . . . . ?
C41 C48 C30 C13 6.5(13) . . . . ?
C41 C29 C36 C6 179.7(9) . . . . ?
C41 C29 C36 C13 2.0(14) . . . . ?
C46 C3 C39 C32 -174.3(8) . . . . ?
C46 C12 C24 C51 0.3(13) . . . . ?
C4 C5 C15 C45 -1.3(13) . . . . ?
C4 C5 C15 C18 172.2(8) . . . . ?
C4 C9 C33 C45 1.5(13) . . . . ?
C4 C9 C33 C20 -173.8(8) . . . . ?
C6 N16 C34 C40 -173.6(7) . . . . ?
C6 N16 C34 C2 8.6(13) . . . . ?
C6 C36 C13 C30 -178.3(9) . . . . ?
C6 C44 C27 C2 0.7(14) . . . . ?
C8 C16 C19 C26 -157.6(10) . . . . ?
C8 C16 C19 C35 83.3(12) . . . . ?
C8 C16 C19 C38 -39.9(15) . . . . ?
C8 C17 C55 C73 43.4(16) . . . . ?
C8 C17 C55 C76 -178.8(14) . . . . ?
C8 C17 C55 C87 -68.2(13) . . . . ?
O10 C60 C68 O1 -71.8(12) . . . . ?
O10 C92 C95 O23 -73.8(13) . . . . ?
C11 N5 C7 C1 179.7(8) . . . . ?
C11 C25 C16 C8 4.6(15) . . . . ?
C11 C25 C16 C19 177.3(10) . . . . ?
C11 C37 C17 C8 1.9(14) . . . . ?
C11 C37 C17 C55 -178.9(9) . . . . ?
C13 C36 C6 N16 -65.6(12) . . . . ?
C13 C36 C6 C44 110.6(10) . . . . ?
C16 C25 C11 N5 -178.3(9) . . . . ?
C16 C25 C11 C37 -2.9(15) . . . . ?
C16 C8 C17 C37 0.0(16) . . . . ?
C16 C8 C17 C55 -179.2(10) . . . . ?
C17 C37 C11 N5 175.0(8) . . . . ?
C17 C37 C11 C25 -0.5(14) . . . . ?
C17 C8 C16 C25 -3.3(17) . . . . ?
C17 C8 C16 C19 -176.3(11) . . . . ?
C24 C12 C46 C3 -178.4(8) . . . . ?
C24 C12 C46 C79 -1.0(13) . . . . ?
C24 C51 C62 C79 -0.1(15) . . . . ?
C30 C48 C41 C29 -5.1(14) . . . . ?
C34 N16 C6 C36 166.9(8) . . . . ?
C34 N16 C6 C44 -9.5(12) . . . . ?
C34 C40 C14 C32 176.7(8) . . . . ?
C34 C2 C27 C44 -1.9(13) . . . . ?
C27 C44 C6 N16 5.0(13) . . . . ?
C27 C44 C6 C36 -171.2(9) . . . . ?
C27 C2 C34 N16 -2.8(13) . . . . ?
C27 C2 C34 C40 179.5(8) . . . . ?
C42 C20 C33 C45 5.3(11) . . . . ?
C42 C20 C33 C9 -179.4(7) . . . . ?
C51 O9 C86 C100 74.8(13) . . . . ?
C51 C62 C79 C46 -0.6(14) . . . . ?
C60 O10 C92 C95 180.0(10) . . . . ?
C68 O1 C48 C41 -177.9(8) . . . . ?
C68 O1 C48 C30 3.7(13) . . . . ?
C72 C20 C33 C45 124.8(9) . . . . ?
C72 C20 C33 C9 -59.9(11) . . . . ?
C81 O23 C95 C92 -171.3(13) . . . . ?
C83 O31 C100 C86 -79.9(14) . . . . ?
C86 O9 C51 C24 1.7(14) . . . . ?
C86 O9 C51 C62 -178.4(9) . . . . ?
C92 O10 C60 C68 -86.8(12) . . . . ?
C95 O23 C81 C83 -179.8(13) . . . . ?
C100 O31 C83 C81 -103.7(15) . . . . ?

_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 -0.481 0.000 0.500 397.5 54.4 '2 C2H3N'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 11.828
_oxdiff_exptl_absorpt_empirical_full_min 0.279
####################################################################### 
# 
# 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_ptnnc-ag-2
_database_code_depnum_ccdc_archive 'CCDC 1961268'
loop_
_audit_author_name
_audit_author_address
'Zhi-Hui Zhang'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H76 N6 O6 Pt, F6 Sb [F6 Sb]'
_chemical_formula_sum            'C65 H76 F6 N6 O6 Pt Sb'
_chemical_formula_weight         1468.15
_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'
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'
Sb Sb -0.5866 1.5461 '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                   11.78747(13)
_cell_length_b                   15.5279(2)
_cell_length_c                   22.4447(3)
_cell_angle_alpha                101.2515(11)
_cell_angle_beta                 102.1438(10)
_cell_angle_gamma                103.7234(10)
_cell_volume                     3769.48(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    55633
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7600
_cell_measurement_theta_min      2.1980
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1478
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.810
_diffrn_reflns_theta_min         1.838
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  71.00   1.00   10.00    --  -19.00  72.00-120.00  106
  2  ω    -78.00  20.00   1.00   10.00    --  -19.00 -72.00 120.00   98
  3  ω    -69.00  20.00   1.00   10.00    --  -19.00 -72.00 -60.00   89
  4  ω    -59.00  26.00   1.00   10.00    --  -19.00   0.00 -90.00   85
  5  ω    -30.00  -8.00   1.00   10.00    --  -19.00  72.00  60.00   22
  6  ω    -69.00  71.00   1.00   10.00    --  -19.00  18.00  90.00  140
  7  ω    -80.00  20.00   1.00   10.00    --  -19.00 -72.00 -90.00  100
  8  ω    -35.00  40.00   1.00   10.00    --  -19.00  54.00 150.00   75
  9  ω    -60.00  13.00   1.00   10.00    --  -19.00 -72.00  60.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  Ros_HyPix
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0022494000
_diffrn_orient_matrix_UB_12      0.0405977000
_diffrn_orient_matrix_UB_13      0.0200679000
_diffrn_orient_matrix_UB_21      0.0010059000
_diffrn_orient_matrix_UB_22      -0.0216297000
_diffrn_orient_matrix_UB_23      0.0250976000
_diffrn_orient_matrix_UB_31      0.0642722000
_diffrn_orient_matrix_UB_32      0.0158950000
_diffrn_orient_matrix_UB_33      0.0093291000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19979
_reflns_number_total             21637
_reflns_odcompleteness_completeness 91.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.74
_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_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.607
_refine_diff_density_min         -2.878
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         21637
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.053
_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)+(0.0649P)²+9.6033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1182
_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, All O(H) groups
2. Restrained distances
 C78-C1 \\sim C78-C124
 with sigma of 0.02
 O8A-C1 \\sim O8-C124
 with sigma of 0.02
 O8-C0AA \\sim O8A-C0AB
 with sigma of 0.02
 C144-C0AA \\sim C2-C0AB
 with sigma of 0.02
 O15-C144 \\sim O15A-C2
 with sigma of 0.02
 O15-C127 \\sim O15A-C3
 with sigma of 0.02
 C3-C111 \\sim C127-C111
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C78, C124, C1, O8, O8A, C0AB, C0AA, C2, C144, O15, O15A, C127, C3, C111, O4,
 O41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H78c)=Sof(H78d)=Sof(H11c)=Sof(H11d)=Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(O8A)=
 Sof(C0AB)=Sof(H0Ac)=Sof(H0Ad)=Sof(C2)=Sof(H2a)=Sof(H2b)=Sof(O15A)=Sof(C3)=
 Sof(H3a)=Sof(H3b)=1-FVAR(1)
 Sof(O8)=Sof(O15)=Sof(H78a)=Sof(H78b)=Sof(H11a)=Sof(H11b)=Sof(C124)=Sof(H12d)=
 Sof(H12e)=Sof(C127)=Sof(H12f)=Sof(H12g)=Sof(C144)=Sof(H14a)=Sof(H14b)=
 Sof(C0AA)=Sof(H0Aa)=Sof(H0Ab)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C78(H78a,H78b), C78(H78c,H78d), C95(H95a,H95b), C111(H11a,H11b), C111(H11c,
 H11d), C116(H11e,H11f), C124(H12d,H12e), C127(H12f,H12g), C144(H14a,H14b),
 C0AA(H0Aa,H0Ab), C1(H1a,H1b), C0AB(H0Ac,H0Ad), C2(H2a,H2b), C3(H3a,H3b)
5.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C3AA(H3AA), C24(H24), C9(H9), C12(H12), C13(H13), C17(H17),
 C22(H22), C38(H38), C48(H48), C49(H49), C51(H51), C54(H54), C57(H57), C62(H62),
  C63(H63), C73(H73), C76(H76), C79(H79), C89(H89), C100(H100), C102(H102),
 C106(H106)
5.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
5.d Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C44(H44a,H44b,H44c), C60(H60a,H60b,H60c), C65(H65a,H65b,
 H65c), C67(H67a,H67b,H67c), C82(H82a,H82b,H82c), C91(H91a,H91b,H91c),
 C108(H10a,H10b,H10c), C109(H10d,H10e,H10f), C118(H11g,H11h,H11i), C121(H12a,
 H12b,H12c), C139(H13a,H13b,H13c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Pt2 Pt -0.03065(2) 0.02955(2) 0.16981(2) 0.01920(4) Uani 1 1 d . . . . .
Sb3 Sb 0.65817(3) 0.23423(2) 0.09821(2) 0.04360(8) Uani 1 1 d . . . . .
N18 N 0.0217(2) 0.13501(18) 0.24739(13) 0.0221(5) Uani 1 1 d . . . . .
N21 N -0.1022(3) -0.07026(18) 0.09046(13) 0.0220(5) Uani 1 1 d . . . . .
N23 N 0.0099(3) -0.03753(19) 0.24225(14) 0.0239(5) Uani 1 1 d . . . . .
F25 F 0.5915(3) 0.2501(3) 0.02111(17) 0.0755(11) Uani 1 1 d . . . . .
N27 N 0.0220(3) 0.2209(2) 0.25318(14) 0.0253(5) Uani 1 1 d . . . . .
C30 C -0.0322(3) -0.0873(2) 0.05174(15) 0.0234(6) Uani 1 1 d . . . . .
C32 C -0.2048(3) 0.0041(2) 0.17233(16) 0.0233(6) Uani 1 1 d . . . . .
F34 F 0.5594(4) 0.1142(3) 0.0745(2) 0.0971(15) Uani 1 1 d . . . . .
C37 C -0.2499(3) 0.0465(2) 0.21795(17) 0.0258(6) Uani 1 1 d . . . . .
H37 H -0.197145 0.094175 0.253050 0.031 Uiso 1 1 calc R . . . .
N39 N 0.1316(3) 0.01929(18) 0.13712(13) 0.0210(5) Uani 1 1 d . . . . .
O41 O 0.3635(3) 0.2686(3) 0.41693(15) 0.0492(8) Uani 1 1 d . U . . .
F44 F 0.7632(4) 0.3524(2) 0.12182(16) 0.0716(11) Uani 1 1 d . . . . .
C46 C -0.2252(3) -0.1023(2) 0.07273(16) 0.0238(6) Uani 1 1 d . . . . .
O47 O -0.4298(3) 0.0574(2) 0.25208(15) 0.0385(6) Uani 1 1 d . . . . .
C3AA C 0.3022(4) 0.0019(3) 0.07078(18) 0.0319(7) Uani 1 1 d . . . . .
H3AA H 0.360651 -0.002687 0.047886 0.038 Uiso 1 1 calc R . . . .
N5 N 0.0440(3) 0.2548(2) 0.31584(14) 0.0270(6) Uani 1 1 d . . . . .
O8 O 0.2304(5) 0.2619(4) 0.5119(2) 0.0421(10) Uani 0.723(8) 1 d D U P A 1
F9 F 0.7702(4) 0.1904(3) 0.0668(3) 0.1013(17) Uani 1 1 d . . . . .
F14 F 0.7214(7) 0.2208(4) 0.1773(2) 0.155(3) Uani 1 1 d . . . . .
C16 C 0.2849(3) 0.1190(2) 0.23110(17) 0.0262(6) Uani 1 1 d . . . . .
C18 C 0.0410(3) 0.1136(2) 0.30303(16) 0.0247(6) Uani 1 1 d . . . . .
C20 C 0.0395(3) 0.0197(2) 0.30138(17) 0.0289(7) Uani 1 1 d . . . . .
C24 C -0.2105(4) -0.1832(2) -0.02705(17) 0.0305(7) Uani 1 1 d . . . . .
H24 H -0.248325 -0.224507 -0.067543 0.037 Uiso 1 1 calc R . . . .
O4 O -0.2202(4) 0.0842(3) 0.3612(2) 0.0650(10) Uani 1 1 d . U . . .
C5AA C 0.2497(3) 0.0652(2) 0.16444(16) 0.0249(6) Uani 1 1 d . . . . .
C8 C 0.0982(3) -0.0374(2) 0.07794(15) 0.0227(6) Uani 1 1 d . . . . .
C9 C 0.1818(3) -0.0477(2) 0.04378(17) 0.0280(7) Uani 1 1 d . . . . .
H9 H 0.156809 -0.088120 0.002706 0.034 Uiso 1 1 calc R . . . .
C12 C -0.2816(3) -0.1608(2) 0.01278(17) 0.0283(7) Uani 1 1 d . . . . .
H12 H -0.367383 -0.185186 -0.000910 0.034 Uiso 1 1 calc R . . . .
C13 C 0.0756(5) 0.5296(3) 0.3893(2) 0.0444(11) Uani 1 1 d . . . . .
H13 H 0.083238 0.592320 0.406362 0.053 Uiso 1 1 calc R . . . .
O15 O -0.0057(5) 0.1225(4) 0.4693(2) 0.0501(13) Uani 0.723(8) 1 d D U P A 1
C17 C -0.0677(4) -0.3434(2) 0.07541(19) 0.0321(7) Uani 1 1 d . . . . .
H17 H -0.085548 -0.395837 0.041262 0.038 Uiso 1 1 calc R . . . .
C22 C -0.0855(4) -0.1458(2) -0.00818(17) 0.0294(7) Uani 1 1 d . . . . .
H22 H -0.037465 -0.160000 -0.035645 0.035 Uiso 1 1 calc R . . . .
C23 C -0.3742(3) 0.0185(3) 0.21175(19) 0.0306(7) Uani 1 1 d . . . . .
C26 C -0.0071(5) 0.4846(3) 0.33017(19) 0.0408(9) Uani 1 1 d . . . . .
C29 C 0.1253(5) -0.3509(6) 0.0094(3) 0.082(2) Uani 1 1 d . . . . .
H29A H 0.106242 -0.300390 -0.006964 0.122 Uiso 1 1 calc GR . . . .
H29B H 0.055380 -0.405825 -0.007624 0.122 Uiso 1 1 calc GR . . . .
H29C H 0.195429 -0.363635 -0.003453 0.122 Uiso 1 1 calc GR . . . .
C1AA C -0.2806(3) -0.0663(2) 0.11967(17) 0.0254(6) Uani 1 1 d . . . . .
C33 C 0.0540(4) 0.3503(3) 0.34062(17) 0.0314(7) Uani 1 1 d . . . . .
C38 C -0.4511(3) -0.0533(3) 0.1611(2) 0.0318(7) Uani 1 1 d . . . . .
H38 H -0.535182 -0.073577 0.158208 0.038 Uiso 1 1 calc R . . . .
C39 C -0.2930(4) -0.3880(3) 0.0670(2) 0.0354(8) Uani 1 1 d . . . . .
C41 C 0.1462(4) 0.4880(3) 0.42408(19) 0.0389(9) Uani 1 1 d . . . . .
C44 C -0.3256(4) -0.4103(3) -0.0057(2) 0.0425(10) Uani 1 1 d . . . . .
H44A H -0.267776 -0.438926 -0.020808 0.064 Uiso 1 1 calc GR . . . .
H44B H -0.321992 -0.353523 -0.019099 0.064 Uiso 1 1 calc GR . . . .
H44C H -0.407731 -0.452540 -0.023261 0.064 Uiso 1 1 calc GR . . . .
C2AA C 0.0153(4) -0.1244(3) 0.23640(19) 0.0371(9) Uani 1 1 d . . . . .
C48 C -0.4059(3) -0.0948(2) 0.11521(19) 0.0303(7) Uani 1 1 d . . . . .
H48 H -0.459030 -0.142820 0.080453 0.036 Uiso 1 1 calc R . . . .
C49 C 0.0563(3) 0.1922(2) 0.34848(17) 0.0280(7) Uani 1 1 d . . . . .
H49 H 0.071885 0.200333 0.392804 0.034 Uiso 1 1 calc R . . . .
C51 C 0.2934(4) 0.2128(3) 0.24730(19) 0.0332(8) Uani 1 1 d . . . . .
H51 H 0.278719 0.243647 0.215156 0.040 Uiso 1 1 calc R . . . .
C54 C 0.0527(7) -0.1535(3) 0.2899(2) 0.069(2) Uani 1 1 d . . . . .
H54 H 0.058839 -0.214175 0.285426 0.082 Uiso 1 1 calc R . . . .
C56 C 0.1550(4) -0.3238(3) 0.0817(2) 0.0420(10) Uani 1 1 d . . . . .
C57 C 0.0776(4) -0.2153(2) 0.15307(19) 0.0321(8) Uani 1 1 d . . . . .
H57 H 0.158783 -0.178287 0.172579 0.039 Uiso 1 1 calc R . . . .
C60 C -0.2959(4) -0.4766(3) 0.0870(3) 0.0452(11) Uani 1 1 d . . . . .
H60A H -0.377337 -0.519901 0.069084 0.068 Uiso 1 1 calc GR . . . .
H60B H -0.275326 -0.463373 0.133102 0.068 Uiso 1 1 calc GR . . . .
H60C H -0.236983 -0.503602 0.071582 0.068 Uiso 1 1 calc GR . . . .
C62 C 0.3367(3) 0.0581(3) 0.13115(19) 0.0312(7) Uani 1 1 d . . . . .
H62 H 0.419405 0.092025 0.150163 0.037 Uiso 1 1 calc R . . . .
C63 C -0.0166(4) 0.3917(3) 0.30565(19) 0.0380(9) Uani 1 1 d . . . . .
H63 H -0.070825 0.358155 0.265690 0.046 Uiso 1 1 calc R . . . .
C65 C 0.2768(4) -0.2491(3) 0.1056(3) 0.0484(11) Uani 1 1 d . . . . .
H65A H 0.336805 -0.270537 0.087347 0.073 Uiso 1 1 calc GR . . . .
H65B H 0.304143 -0.235267 0.151721 0.073 Uiso 1 1 calc GR . . . .
H65C H 0.267470 -0.193561 0.093139 0.073 Uiso 1 1 calc GR . . . .
C67 C 0.2324(9) 0.6369(4) 0.5094(3) 0.100(3) Uani 1 1 d . . . . .
H67A H 0.253077 0.670043 0.478423 0.150 Uiso 1 1 calc GR . . . .
H67B H 0.290998 0.667161 0.550626 0.150 Uiso 1 1 calc GR . . . .
H67C H 0.150773 0.636838 0.512681 0.150 Uiso 1 1 calc GR . . . .
C70 C 0.0538(4) -0.2916(2) 0.1026(2) 0.0329(8) Uani 1 1 d . . . . .
C72 C -0.0161(4) -0.1929(2) 0.17500(18) 0.0308(7) Uani 1 1 d . . . . .
C73 C 0.1348(4) 0.3947(3) 0.39921(19) 0.0339(8) Uani 1 1 d . . . . .
H73 H 0.181011 0.363264 0.421945 0.041 Uiso 1 1 calc R . . . .
C76 C 0.3229(4) 0.2600(3) 0.3098(2) 0.0382(9) Uani 1 1 d . . . . .
H76 H 0.327436 0.323265 0.320342 0.046 Uiso 1 1 calc R . . . .
C78 C 0.3895(6) 0.2296(5) 0.4691(2) 0.0621(14) Uani 1 1 d D U . . .
H78A H 0.476024 0.231696 0.481018 0.075 Uiso 0.723(8) 1 calc R . P A 1
H78B H 0.338880 0.165144 0.458873 0.075 Uiso 0.723(8) 1 calc R . P A 1
H78C H 0.476728 0.256092 0.491367 0.075 Uiso 0.277(8) 1 calc R . P A 2
H78D H 0.374355 0.162816 0.452503 0.075 Uiso 0.277(8) 1 calc R . P A 2
C79 C 0.0810(9) -0.0962(4) 0.3494(2) 0.085(3) Uani 1 1 d . . . . .
H79 H 0.106200 -0.116881 0.385725 0.102 Uiso 1 1 calc R . . . .
C82 C -0.0814(7) 0.6258(4) 0.3333(3) 0.0669(18) Uani 1 1 d . . . . .
H82A H -0.114825 0.614983 0.368512 0.100 Uiso 1 1 calc GR . . . .
H82B H -0.130864 0.654983 0.307721 0.100 Uiso 1 1 calc GR . . . .
H82C H 0.002061 0.666122 0.349766 0.100 Uiso 1 1 calc GR . . . .
C83 C -0.1640(3) -0.3216(2) 0.09600(19) 0.0312(7) Uani 1 1 d . . . . .
C89 C 0.0721(5) -0.0081(3) 0.3552(2) 0.0503(13) Uani 1 1 d . . . . .
H89 H 0.088231 0.032423 0.395568 0.060 Uiso 1 1 calc R . . . .
C91 C -0.3883(4) -0.3464(3) 0.0884(3) 0.0493(11) Uani 1 1 d . . . . .
H91A H -0.381558 -0.287363 0.077841 0.074 Uiso 1 1 calc GR . . . .
H91B H -0.374523 -0.336988 0.134100 0.074 Uiso 1 1 calc GR . . . .
H91C H -0.469496 -0.388253 0.066880 0.074 Uiso 1 1 calc GR . . . .
C94 C 0.3461(4) 0.2166(3) 0.35753(19) 0.0373(9) Uani 1 1 d . . . . .
C95 C -0.3194(6) 0.1223(6) 0.3626(3) 0.0726(19) Uani 1 1 d . . . . .
H95A H -0.292332 0.180060 0.396492 0.087 Uiso 1 1 calc R . . . .
H95B H -0.385617 0.078818 0.371796 0.087 Uiso 1 1 calc R . . . .
C100 C -0.1369(4) -0.2459(2) 0.1466(2) 0.0333(8) Uani 1 1 d . . . . .
H100 H -0.200219 -0.229907 0.162135 0.040 Uiso 1 1 calc R . . . .
C102 C 0.3143(3) 0.0766(3) 0.27864(18) 0.0329(8) Uani 1 1 d . . . . .
H102 H 0.312700 0.013976 0.267815 0.039 Uiso 1 1 calc R . . . .
C103 C -0.0822(5) 0.5331(3) 0.2919(2) 0.0490(12) Uani 1 1 d . . . . .
C106 C 0.3466(4) 0.1244(3) 0.3426(2) 0.0390(9) Uani 1 1 d . . . . .
H106 H 0.368108 0.095173 0.374921 0.047 Uiso 1 1 calc R . . . .
C108 C -0.2143(6) 0.4756(5) 0.2674(3) 0.0630(16) Uani 1 1 d . . . . .
H10A H -0.222542 0.423135 0.232770 0.095 Uiso 1 1 calc GR . . . .
H10B H -0.264154 0.513154 0.252116 0.095 Uiso 1 1 calc GR . . . .
H10C H -0.241206 0.453364 0.301551 0.095 Uiso 1 1 calc GR . . . .
C109 C 0.1693(6) -0.4053(4) 0.1088(4) 0.075(2) Uani 1 1 d . . . . .
H10D H 0.092220 -0.454285 0.094046 0.113 Uiso 1 1 calc GR . . . .
H10E H 0.192449 -0.385398 0.155003 0.113 Uiso 1 1 calc GR . . . .
H10F H 0.232305 -0.428320 0.094697 0.113 Uiso 1 1 calc GR . . . .
C111 C -0.2040(6) 0.0300(5) 0.4008(3) 0.0682(14) Uani 1 1 d D U . . .
H11A H -0.159731 -0.012451 0.385130 0.082 Uiso 0.723(8) 1 calc R . P A 1
H11B H -0.283897 -0.007223 0.402020 0.082 Uiso 0.723(8) 1 calc R . P A 1
H11C H -0.137099 0.006998 0.390560 0.082 Uiso 0.277(8) 1 calc R . P A 2
H11D H -0.277465 -0.023415 0.383337 0.082 Uiso 0.277(8) 1 calc R . P A 2
C114 C 0.2361(5) 0.5385(3) 0.4886(2) 0.0506(12) Uani 1 1 d . . . . .
C116 C -0.3665(5) 0.1417(4) 0.2985(3) 0.0555(14) Uani 1 1 d . . . . .
H11E H -0.421607 0.180453 0.302571 0.067 Uiso 1 1 calc R . . . .
H11F H -0.297533 0.175409 0.285444 0.067 Uiso 1 1 calc R . . . .
C118 C 0.2064(7) 0.4895(4) 0.5378(2) 0.0648(16) Uani 1 1 d . . . . .
H11G H 0.125364 0.490120 0.541802 0.097 Uiso 1 1 calc GR . . . .
H11H H 0.266314 0.520677 0.578467 0.097 Uiso 1 1 calc GR . . . .
H11I H 0.208213 0.425854 0.525066 0.097 Uiso 1 1 calc GR . . . .
C121 C -0.0288(6) 0.5512(4) 0.2382(2) 0.0599(15) Uani 1 1 d . . . . .
H12A H 0.055836 0.589095 0.255290 0.090 Uiso 1 1 calc GR . . . .
H12B H -0.075318 0.583556 0.213932 0.090 Uiso 1 1 calc GR . . . .
H12C H -0.032340 0.492812 0.210574 0.090 Uiso 1 1 calc GR . . . .
C124 C 0.3585(6) 0.2896(5) 0.5217(3) 0.0445(13) Uani 0.723(8) 1 d D U P A 1
H12D H 0.399238 0.282803 0.563083 0.053 Uiso 0.723(8) 1 calc R . P A 1
H12E H 0.386639 0.354878 0.521416 0.053 Uiso 0.723(8) 1 calc R . P A 1
C127 C -0.1342(8) 0.0869(6) 0.4653(4) 0.0570(17) Uani 0.723(8) 1 d D U P A 1
H12F H -0.167495 0.138814 0.476719 0.068 Uiso 0.723(8) 1 calc R . P A 1
H12G H -0.143213 0.049400 0.495934 0.068 Uiso 0.723(8) 1 calc R . P A 1
C139 C 0.3620(6) 0.5387(5) 0.4819(3) 0.0711(18) Uani 1 1 d . . . . .
H13A H 0.362131 0.475746 0.464338 0.107 Uiso 1 1 calc GR . . . .
H13B H 0.420974 0.563779 0.523350 0.107 Uiso 1 1 calc GR . . . .
H13C H 0.383850 0.576604 0.453537 0.107 Uiso 1 1 calc GR . . . .
C144 C 0.0629(8) 0.1654(6) 0.5332(3) 0.0586(19) Uani 0.723(8) 1 d D U P A 1
H14A H 0.041760 0.123627 0.559887 0.070 Uiso 0.723(8) 1 calc R . P A 1
H14B H 0.041579 0.222159 0.548288 0.070 Uiso 0.723(8) 1 calc R . P A 1
C0AA C 0.1938(8) 0.1880(6) 0.5394(4) 0.0602(19) Uani 0.723(8) 1 d D U P A 1
H0AA H 0.238660 0.205612 0.584550 0.072 Uiso 0.723(8) 1 calc R . P A 1
H0AB H 0.213472 0.133554 0.518085 0.072 Uiso 0.723(8) 1 calc R . P A 1
O3 O -0.0519(2) 0.10816(17) 0.11183(11) 0.0253(5) Uani 1 1 d . . . . .
H3 H -0.083833 0.147523 0.126418 0.038 Uiso 1 1 calc R . . . .
F8 F 0.5394(7) 0.2711(5) 0.1295(4) 0.159(3) Uani 1 1 d . . . . .
C1 C 0.3143(17) 0.2448(17) 0.5180(8) 0.056(4) Uani 0.277(8) 1 d D U P A 2
H1A H 0.334839 0.211438 0.550199 0.068 Uiso 0.277(8) 1 calc R . P A 2
H1B H 0.339566 0.310907 0.539726 0.068 Uiso 0.277(8) 1 calc R . P A 2
O8A O 0.1853(15) 0.2154(14) 0.4918(6) 0.056(4) Uani 0.277(8) 1 d D U P A 2
C0AB C 0.1138(18) 0.2289(14) 0.5350(8) 0.057(4) Uani 0.277(8) 1 d D U P A 2
H0AC H 0.134486 0.295230 0.555448 0.068 Uiso 0.277(8) 1 calc R . P A 2
H0AD H 0.133377 0.197240 0.568389 0.068 Uiso 0.277(8) 1 calc R . P A 2
C2 C -0.0156(19) 0.1939(13) 0.5035(9) 0.063(4) Uani 0.277(8) 1 d D U P A 2
H2A H -0.062501 0.214075 0.532437 0.076 Uiso 0.277(8) 1 calc R . P A 2
H2B H -0.034136 0.217890 0.465935 0.076 Uiso 0.277(8) 1 calc R . P A 2
O15A O -0.0485(19) 0.0941(12) 0.4846(8) 0.073(4) Uani 0.277(8) 1 d D U P A 2
C3 C -0.181(2) 0.041(2) 0.4690(8) 0.083(5) Uani 0.277(8) 1 d D U P A 2
H3A H -0.193015 -0.017820 0.480514 0.100 Uiso 0.277(8) 1 calc R . P A 2
H3B H -0.228640 0.077737 0.487952 0.100 Uiso 0.277(8) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt2 N18 2.013(3) . ?
Pt2 N21 1.989(3) . ?
Pt2 N23 2.128(3) . ?
Pt2 C32 2.011(3) . ?
Pt2 N39 2.216(3) . ?
Pt2 O3 1.968(2) . ?
Sb3 F25 1.833(4) . ?
Sb3 F34 1.853(4) . ?
Sb3 F44 1.857(3) . ?
Sb3 F9 1.827(4) . ?
Sb3 F14 1.848(4) . ?
Sb3 F8 1.849(5) . ?
N18 N27 1.314(4) . ?
N18 C18 1.342(4) . ?
N21 C30 1.350(4) . ?
N21 C46 1.359(4) . ?
N23 C20 1.368(5) . ?
N23 C2AA 1.348(5) . ?
N27 N5 1.347(4) . ?
C30 C8 1.479(5) . ?
C30 C22 1.388(5) . ?
C32 C37 1.377(5) . ?
C32 C1AA 1.406(5) . ?
C37 C23 1.394(5) . ?
N39 C5AA 1.350(4) . ?
N39 C8 1.361(4) . ?
O41 C78 1.430(7) . ?
O41 C94 1.363(5) . ?
C46 C12 1.392(5) . ?
C46 C1AA 1.442(5) . ?
O47 C23 1.356(5) . ?
O47 C116 1.426(6) . ?
C3AA C9 1.382(5) . ?
C3AA C62 1.379(5) . ?
N5 C33 1.445(4) . ?
N5 C49 1.342(5) . ?
O8 C124 1.424(8) . ?
O8 C0AA 1.427(8) . ?
C16 C5AA 1.482(5) . ?
C16 C51 1.404(5) . ?
C16 C102 1.385(5) . ?
C18 C20 1.447(5) . ?
C18 C49 1.377(5) . ?
C20 C89 1.370(5) . ?
C24 C12 1.398(5) . ?
C24 C22 1.387(5) . ?
O4 C95 1.434(7) . ?
O4 C111 1.353(8) . ?
C5AA C62 1.402(5) . ?
C8 C9 1.389(5) . ?
C13 C26 1.404(6) . ?
C13 C41 1.378(6) . ?
O15 C127 1.462(10) . ?
O15 C144 1.428(8) . ?
C17 C70 1.402(5) . ?
C17 C83 1.399(6) . ?
C23 C38 1.396(5) . ?
C26 C63 1.409(6) . ?
C26 C103 1.528(6) . ?
C29 C56 1.537(8) . ?
C1AA C48 1.414(5) . ?
C33 C63 1.378(6) . ?
C33 C73 1.385(5) . ?
C38 C48 1.376(6) . ?
C39 C44 1.544(7) . ?
C39 C60 1.524(6) . ?
C39 C83 1.542(5) . ?
C39 C91 1.535(6) . ?
C41 C73 1.410(5) . ?
C41 C114 1.533(6) . ?
C2AA C54 1.387(6) . ?
C2AA C72 1.481(5) . ?
C51 C76 1.378(6) . ?
C54 C79 1.375(7) . ?
C56 C65 1.529(6) . ?
C56 C70 1.523(6) . ?
C56 C109 1.536(7) . ?
C57 C70 1.396(5) . ?
C57 C72 1.388(6) . ?
C67 C114 1.523(7) . ?
C72 C100 1.403(5) . ?
C76 C94 1.387(7) . ?
C78 C124 1.520(8) . ?
C78 C1 1.566(15) . ?
C79 C89 1.380(7) . ?
C82 C103 1.550(7) . ?
C83 C100 1.387(5) . ?
C94 C106 1.407(6) . ?
C95 C116 1.543(9) . ?
C102 C106 1.406(6) . ?
C103 C108 1.520(9) . ?
C103 C121 1.517(8) . ?
C111 C127 1.487(9) . ?
C111 C3 1.464(17) . ?
C114 C118 1.512(8) . ?
C114 C139 1.522(9) . ?
C144 C0AA 1.469(12) . ?
C1 O8A 1.435(17) . ?
O8A C0AB 1.430(15) . ?
C0AB C2 1.46(2) . ?
C2 O15A 1.457(17) . ?
O15A C3 1.507(19) . ?

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
N18 Pt2 N23 78.75(11) . . ?
N18 Pt2 N39 108.21(11) . . ?
N21 Pt2 N18 172.59(11) . . ?
N21 Pt2 N23 105.34(11) . . ?
N21 Pt2 C32 82.39(13) . . ?
N21 Pt2 N39 77.94(11) . . ?
N23 Pt2 N39 93.68(11) . . ?
C32 Pt2 N18 91.41(12) . . ?
C32 Pt2 N23 91.41(13) . . ?
C32 Pt2 N39 160.33(12) . . ?
O3 Pt2 N18 93.48(11) . . ?
O3 Pt2 N21 82.74(11) . . ?
O3 Pt2 N23 171.56(10) . . ?
O3 Pt2 C32 92.09(12) . . ?
O3 Pt2 N39 85.56(10) . . ?
F25 Sb3 F34 90.3(2) . . ?
F25 Sb3 F44 90.58(17) . . ?
F25 Sb3 F14 177.6(3) . . ?
F25 Sb3 F8 90.3(3) . . ?
F34 Sb3 F44 177.4(2) . . ?
F9 Sb3 F25 90.4(2) . . ?
F9 Sb3 F34 87.5(2) . . ?
F9 Sb3 F44 90.1(2) . . ?
F9 Sb3 F14 92.0(3) . . ?
F9 Sb3 F8 176.4(3) . . ?
F14 Sb3 F34 90.2(2) . . ?
F14 Sb3 F44 89.0(2) . . ?
F14 Sb3 F8 87.3(4) . . ?
F8 Sb3 F34 89.0(3) . . ?
F8 Sb3 F44 93.4(3) . . ?
N27 N18 Pt2 130.1(2) . . ?
N27 N18 C18 112.6(3) . . ?
C18 N18 Pt2 116.4(2) . . ?
C30 N21 Pt2 119.3(2) . . ?
C30 N21 C46 123.5(3) . . ?
C46 N21 Pt2 115.5(2) . . ?
C20 N23 Pt2 112.6(2) . . ?
C2AA N23 Pt2 128.5(3) . . ?
C2AA N23 C20 118.8(3) . . ?
N18 N27 N5 103.6(3) . . ?
N21 C30 C8 114.8(3) . . ?
N21 C30 C22 119.6(3) . . ?
C22 C30 C8 125.6(3) . . ?
C37 C32 Pt2 127.3(2) . . ?
C37 C32 C1AA 121.9(3) . . ?
C1AA C32 Pt2 110.8(2) . . ?
C32 C37 C23 118.9(3) . . ?
C5AA N39 Pt2 129.9(2) . . ?
C5AA N39 C8 119.4(3) . . ?
C8 N39 Pt2 110.4(2) . . ?
C94 O41 C78 118.9(4) . . ?
N21 C46 C12 118.2(3) . . ?
N21 C46 C1AA 113.3(3) . . ?
C12 C46 C1AA 128.4(3) . . ?
C23 O47 C116 120.9(3) . . ?
C62 C3AA C9 119.6(3) . . ?
N27 N5 C33 119.5(3) . . ?
C49 N5 N27 113.0(3) . . ?
C49 N5 C33 127.5(3) . . ?
C124 O8 C0AA 111.1(6) . . ?
C51 C16 C5AA 121.6(3) . . ?
C102 C16 C5AA 119.3(3) . . ?
C102 C16 C51 119.1(3) . . ?
N18 C18 C20 116.7(3) . . ?
N18 C18 C49 106.6(3) . . ?
C49 C18 C20 136.7(3) . . ?
N23 C20 C18 114.9(3) . . ?
N23 C20 C89 122.8(4) . . ?
C89 C20 C18 122.2(4) . . ?
C22 C24 C12 120.8(3) . . ?
C111 O4 C95 115.5(5) . . ?
N39 C5AA C16 118.2(3) . . ?
N39 C5AA C62 120.4(3) . . ?
C62 C5AA C16 121.4(3) . . ?
N39 C8 C30 116.4(3) . . ?
N39 C8 C9 122.0(3) . . ?
C9 C8 C30 121.6(3) . . ?
C3AA C9 C8 118.7(3) . . ?
C46 C12 C24 119.2(3) . . ?
C41 C13 C26 123.8(4) . . ?
C144 O15 C127 110.6(5) . . ?
C83 C17 C70 123.3(4) . . ?
C24 C22 C30 118.5(3) . . ?
C37 C23 C38 120.5(3) . . ?
O47 C23 C37 124.3(3) . . ?
O47 C23 C38 115.2(3) . . ?
C13 C26 C63 117.1(4) . . ?
C13 C26 C103 122.7(4) . . ?
C63 C26 C103 120.1(4) . . ?
C32 C1AA C46 117.4(3) . . ?
C32 C1AA C48 118.1(3) . . ?
C48 C1AA C46 124.4(3) . . ?
C63 C33 N5 119.1(3) . . ?
C63 C33 C73 123.8(4) . . ?
C73 C33 N5 117.2(3) . . ?
C48 C38 C23 120.4(3) . . ?
C60 C39 C44 108.6(4) . . ?
C60 C39 C83 108.0(3) . . ?
C60 C39 C91 110.4(4) . . ?
C83 C39 C44 110.6(4) . . ?
C91 C39 C44 107.6(4) . . ?
C91 C39 C83 111.5(3) . . ?
C13 C41 C73 118.4(4) . . ?
C13 C41 C114 122.9(4) . . ?
C73 C41 C114 118.7(4) . . ?
N23 C2AA C54 119.7(4) . . ?
N23 C2AA C72 123.7(3) . . ?
C54 C2AA C72 116.6(4) . . ?
C38 C48 C1AA 120.2(3) . . ?
N5 C49 C18 104.2(3) . . ?
C76 C51 C16 120.1(4) . . ?
C79 C54 C2AA 121.4(5) . . ?
C65 C56 C29 106.8(4) . . ?
C65 C56 C109 108.0(4) . . ?
C70 C56 C29 110.2(4) . . ?
C70 C56 C65 112.4(4) . . ?
C70 C56 C109 108.3(4) . . ?
C109 C56 C29 111.2(5) . . ?
C72 C57 C70 120.7(4) . . ?
C3AA C62 C5AA 119.9(4) . . ?
C33 C63 C26 118.9(4) . . ?
C17 C70 C56 120.5(4) . . ?
C57 C70 C17 117.2(4) . . ?
C57 C70 C56 122.1(4) . . ?
C57 C72 C2AA 118.3(4) . . ?
C57 C72 C100 120.8(3) . . ?
C100 C72 C2AA 119.8(4) . . ?
C33 C73 C41 118.0(4) . . ?
C51 C76 C94 121.0(4) . . ?
O41 C78 C124 104.0(5) . . ?
O41 C78 C1 115.1(9) . . ?
C54 C79 C89 118.7(4) . . ?
C17 C83 C39 119.2(3) . . ?
C100 C83 C17 118.0(3) . . ?
C100 C83 C39 122.5(4) . . ?
C20 C89 C79 118.6(4) . . ?
O41 C94 C76 115.2(4) . . ?
O41 C94 C106 124.8(4) . . ?
C76 C94 C106 120.0(4) . . ?
O4 C95 C116 110.1(5) . . ?
C83 C100 C72 120.0(4) . . ?
C16 C102 C106 121.4(4) . . ?
C26 C103 C82 111.3(4) . . ?
C108 C103 C26 110.6(4) . . ?
C108 C103 C82 106.2(5) . . ?
C121 C103 C26 108.9(4) . . ?
C121 C103 C82 108.8(5) . . ?
C121 C103 C108 111.2(5) . . ?
C102 C106 C94 118.3(4) . . ?
O4 C111 C127 110.3(6) . . ?
O4 C111 C3 135.7(15) . . ?
C67 C114 C41 111.6(4) . . ?
C118 C114 C41 110.0(4) . . ?
C118 C114 C67 108.4(6) . . ?
C118 C114 C139 110.3(5) . . ?
C139 C114 C41 107.0(4) . . ?
C139 C114 C67 109.4(6) . . ?
O47 C116 C95 109.8(5) . . ?
O8 C124 C78 108.4(5) . . ?
O15 C127 C111 111.3(6) . . ?
O15 C144 C0AA 111.4(6) . . ?
O8 C0AA C144 110.3(7) . . ?
O8A C1 C78 115.0(12) . . ?
C0AB O8A C1 116.5(14) . . ?
O8A C0AB C2 111.6(15) . . ?
O15A C2 C0AB 108.4(18) . . ?
C2 O15A C3 118(2) . . ?
C111 C3 O15A 95.6(14) . . ?

_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 0.500 1.000 0.500 1126.0 279.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.870
_oxdiff_exptl_absorpt_empirical_full_min 0.410
####################################################################### 
# 
# 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_zzv-ptnnc
_database_code_depnum_ccdc_archive 'CCDC 1961269'
loop_
_audit_author_name
_audit_author_address
'Zhi-Hui Zhang'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H75 N6 O5 Pt, B F4'
_chemical_formula_sum            'C66 H77 B F4 N8 O5 Pt'
_chemical_formula_weight         1344.25
_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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.7380(4)
_cell_length_b                   14.9289(3)
_cell_length_c                   21.8888(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.531(2)
_cell_angle_gamma                90
_cell_volume                     6773.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20929
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.4010
_cell_measurement_theta_min      1.8110
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    2.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            94830
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.003
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  72.00   0.25    3.99    --  -17.30  65.00   0.00  512
  2  ω   -107.00  21.00   0.25    3.99    --  -17.30 -65.00-135.00  512
  3  ω   -107.00  20.00   0.25    3.99    --  -17.30 -57.00  90.00  508
  4  ω   -107.00 -78.00   0.25    3.99    --  -17.30 -57.00   0.00  116
  5  ω    -55.00  72.00   0.25    3.99    --  -17.30  57.00-180.00  508
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0237776000
_diffrn_orient_matrix_UB_12      -0.0138238000
_diffrn_orient_matrix_UB_13      -0.0284395000
_diffrn_orient_matrix_UB_21      -0.0215039000
_diffrn_orient_matrix_UB_22      0.0327504000
_diffrn_orient_matrix_UB_23      0.0051886000
_diffrn_orient_matrix_UB_31      0.0119857000
_diffrn_orient_matrix_UB_32      0.0315041000
_diffrn_orient_matrix_UB_33      -0.0178682000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16483
_reflns_number_total             20137
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         20137
_refine_ls_number_restraints     4407
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      0.820
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          ?
_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
2. Uiso/Uaniso restraints and constraints
C7 \\sim C11 \\sim C5 \\sim C12 \\sim C8 \\sim C47 \\sim C9 \\sim C13 \\sim C10
\\sim C6 \\sim C48 \\sim C54 \\sim C3 \\sim C44 \\sim C4 \\sim C46 \\sim C57
\\sim C16 \\sim C20 \\sim C45 \\sim C2 \\sim C52 \\sim C18 \\sim C21 \\sim C17
\\sim C14 \\sim C51 \\sim C19 \\sim C1 \\sim C53 \\sim C15 \\sim C22 \\sim C58
\\sim C56 \\sim C36 \\sim C23 \\sim C49 \\sim C59 \\sim C50 \\sim C31 \\sim C55
\\sim C30 \\sim C66 \\sim C43 \\sim C24 \\sim C37 \\sim C61 \\sim C60 \\sim C38
\\sim C29 \\sim C32 \\sim C40 \\sim C39 \\sim C35 \\sim C62 \\sim C25 \\sim C27
\\sim C26 \\sim C33 \\sim C34 \\sim C63 \\sim C42 \\sim C41 \\sim C65 \\sim
C64: within 6.2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C62, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C31(H31a,H31b), C30(H30a,H30b), C24(H24a,H24b), C29(H29a,
 H29b), C25(H25a,H25b), C27(H27a,H27b), C26(H26a,H26b)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C13(H13), C10(H10), C54(H54), C3(H3), C44(H44), C4(H4),
 C46(H46), C20(H20), C2(H2), C18(H18), C21(H21), C14(H14), C51(H51), C19(H19),
 C15(H15), C49(H49), C50(H50), C55(H55), C43(H43), C37(H37), C61(H61)
4.c Idealised Me refined as rotating group:
 C58(H58a,H58b,H58c), C59(H59a,H59b,H59c), C60(H60a,H60b,H60c), C32(H32a,H32b,
 H32c), C40(H40a,H40b,H40c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C63(H63a,
 H63b,H63c), C42(H42a,H42b,H42c), C41(H41a,H41b,H41c), C65(H65a,H65b,H65c),
 C64(H64a,H64b,H64c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.89549(2) 0.49644(2) 0.38868(2) 0.00972(4) Uani 1 1 d . . . . .
N1 N 0.90925(8) 0.53497(13) 0.47703(8) 0.0113(3) Uani 1 1 d . . . . .
N2 N 0.91937(8) 0.37029(11) 0.43965(8) 0.0121(3) Uani 1 1 d . . . . .
O5 O 0.84453(8) 0.23104(11) 0.15211(7) 0.0189(3) Uani 1 1 d . . . . .
O1 O 0.85234(8) 0.81268(10) 0.25714(7) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.88780(9) 0.47234(13) 0.29540(8) 0.0112(3) Uani 1 1 d . . . . .
N4 N 0.94320(9) 0.45580(12) 0.28346(8) 0.0135(3) Uani 1 1 d . . . . .
O4 O 0.79406(8) 0.32332(11) 0.02822(8) 0.0224(4) Uani 1 1 d . . . . .
O2 O 0.84024(8) 0.67580(11) 0.11720(8) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.81217(11) 0.51596(12) 0.04254(9) 0.0252(4) Uani 1 1 d . . . . .
N5 N 0.92904(9) 0.45380(12) 0.21980(8) 0.0134(3) Uani 1 1 d . . . . .
N6 N 0.74696(10) 0.48884(11) 0.27955(10) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.90348(10) 0.62386(14) 0.48795(10) 0.0134(4) Uani 1 1 d . U . . .
C11 C 0.92776(10) 0.47482(16) 0.52590(10) 0.0125(4) Uani 1 1 d . U . . .
C5 C 0.88158(10) 0.62566(14) 0.37223(10) 0.0133(4) Uani 1 1 d . U . . .
C12 C 0.93480(10) 0.38306(14) 0.50411(10) 0.0136(4) Uani 1 1 d . U . . .
F2 F 0.58404(11) 0.37143(14) -0.08369(10) 0.0698(7) Uani 1 1 d . . . . .
C8 C 0.91399(10) 0.65408(15) 0.55037(10) 0.0158(4) Uani 1 1 d . U . . .
H8 H 0.9085 0.7156 0.5587 0.019 Uiso 1 1 calc R . . . .
C47 C 0.83871(11) 0.48129(15) 0.23940(11) 0.0129(4) Uani 1 1 d . U . . .
C9 C 0.93255(11) 0.59298(15) 0.60016(10) 0.0164(4) Uani 1 1 d . U . . .
H9 H 0.9401 0.6129 0.6430 0.020 Uiso 1 1 calc R . . . .
C13 C 0.95661(11) 0.31399(15) 0.54762(11) 0.0171(4) Uani 1 1 d . U . . .
H13 H 0.9666 0.3248 0.5923 0.020 Uiso 1 1 calc R . . . .
C10 C 0.94029(13) 0.50349(13) 0.58836(13) 0.0167(5) Uani 1 1 d . U . . .
H10 H 0.9541 0.4622 0.6228 0.020 Uiso 1 1 calc R . . . .
C6 C 0.88754(10) 0.67693(14) 0.42861(10) 0.0142(4) Uani 1 1 d . U . . .
C48 C 0.77128(13) 0.50402(12) 0.23101(12) 0.0138(4) Uani 1 1 d . U . . .
C54 C 0.70038(11) 0.47353(16) 0.38495(11) 0.0150(4) Uani 1 1 d . U . . .
H54 H 0.7456 0.4779 0.3918 0.018 Uiso 1 1 calc R . . . .
C3 C 0.86955(11) 0.67175(14) 0.31486(10) 0.0148(4) Uani 1 1 d . U . . .
H3 H 0.8646 0.6394 0.2763 0.018 Uiso 1 1 calc R . . . .
C44 C 1.03754(12) 0.47870(17) 0.21444(11) 0.0184(4) Uani 1 1 d . U . . .
H44 H 1.0448 0.5191 0.2494 0.022 Uiso 1 1 calc R . . . .
C4 C 0.88396(11) 0.76961(15) 0.42648(11) 0.0169(4) Uani 1 1 d . U . . .
H4 H 0.8891 0.8027 0.4648 0.020 Uiso 1 1 calc R . . . .
C46 C 0.86594(11) 0.46897(16) 0.19024(11) 0.0156(4) Uani 1 1 d . U . . .
H46 H 0.8447 0.4708 0.1454 0.019 Uiso 1 1 calc R . . . .
C57 C 0.72563(11) 0.42915(16) 0.50133(11) 0.0181(4) Uani 1 1 d . U . . .
C16 C 0.92600(10) 0.28690(14) 0.41824(10) 0.0145(4) Uani 1 1 d . U . . .
C20 C 0.92441(11) 0.22426(14) 0.25140(11) 0.0172(4) Uani 1 1 d . U . . .
H20 H 0.9533 0.2028 0.2297 0.021 Uiso 1 1 calc R . . . .
C45 C 0.97872(11) 0.43655(15) 0.19043(10) 0.0154(4) Uani 1 1 d . U . . .
C2 C 0.87290(11) 0.81404(15) 0.36873(11) 0.0182(4) Uani 1 1 d . U . . .
H2 H 0.8709 0.8776 0.3672 0.022 Uiso 1 1 calc R . . . .
C52 C 0.68389(13) 0.50760(12) 0.26931(12) 0.0135(4) Uani 1 1 d . U . . .
C18 C 0.94579(11) 0.23694(14) 0.31661(11) 0.0162(4) Uani 1 1 d . U . . .
H18 H 0.9890 0.2222 0.3401 0.019 Uiso 1 1 calc R . . . .
C21 C 0.81770(11) 0.27235(14) 0.24891(10) 0.0161(4) Uani 1 1 d . U . . .
H21 H 0.7735 0.2815 0.2263 0.019 Uiso 1 1 calc R . . . .
C17 C 0.90417(11) 0.27142(14) 0.34845(10) 0.0152(4) Uani 1 1 d . U . . .
C14 C 0.96374(11) 0.22889(15) 0.52523(11) 0.0199(4) Uani 1 1 d . U . . .
H14 H 0.9783 0.1805 0.5542 0.024 Uiso 1 1 calc R . . . .
C51 C 0.64430(11) 0.53981(14) 0.21150(10) 0.0155(4) Uani 1 1 d . U . . .
H51 H 0.5999 0.5510 0.2057 0.019 Uiso 1 1 calc R . . . .
C19 C 0.84044(11) 0.28819(15) 0.31430(11) 0.0160(4) Uani 1 1 d . U . . .
H19 H 0.8119 0.3109 0.3360 0.019 Uiso 1 1 calc R . . . .
C1 C 0.86468(11) 0.76460(14) 0.31292(11) 0.0166(4) Uani 1 1 d . U . . .
C53 C 0.65781(12) 0.48955(14) 0.32428(12) 0.0144(4) Uani 1 1 d . U . . .
C15 C 0.94912(11) 0.21602(15) 0.45991(11) 0.0190(4) Uani 1 1 d . U . . .
H15 H 0.9549 0.1587 0.4435 0.023 Uiso 1 1 calc R . . . .
C22 C 0.86011(11) 0.24295(14) 0.21683(10) 0.0156(4) Uani 1 1 d . U . . .
C58 C 0.76456(14) 0.51326(17) 0.52816(13) 0.0226(5) Uani 1 1 d . U . . .
H58A H 0.7814 0.5396 0.4954 0.034 Uiso 1 1 calc GR . . . .
H58B H 0.8006 0.4973 0.5658 0.034 Uiso 1 1 calc GR . . . .
H58C H 0.7367 0.5568 0.5405 0.034 Uiso 1 1 calc GR . . . .
C56 C 0.67687(11) 0.45105(15) 0.43584(10) 0.0168(4) Uani 1 1 d . U . . .
C36 C 1.08595(11) 0.46112(17) 0.18670(11) 0.0205(4) Uani 1 1 d . U . . .
C23 C 0.77788(11) 0.23688(16) 0.11598(11) 0.0205(4) Uani 1 1 d . U . . .
H23A H 0.7585 0.2917 0.1279 0.025 Uiso 1 1 calc R . . . .
H23B H 0.7541 0.1843 0.1247 0.025 Uiso 1 1 calc R . . . .
C49 C 0.73546(11) 0.53824(15) 0.17179(10) 0.0161(4) Uani 1 1 d . U . . .
H49 H 0.7549 0.5493 0.1390 0.019 Uiso 1 1 calc R . . . .
C59 C 0.77152(12) 0.35553(17) 0.49282(12) 0.0252(5) Uani 1 1 d . U . . .
H59A H 0.7951 0.3767 0.4639 0.038 Uiso 1 1 calc GR . . . .
H59B H 0.7466 0.3020 0.4746 0.038 Uiso 1 1 calc GR . . . .
H59C H 0.8022 0.3407 0.5345 0.038 Uiso 1 1 calc GR . . . .
C50 C 0.67090(11) 0.55552(14) 0.16217(10) 0.0170(4) Uani 1 1 d . U . . .
H50 H 0.6448 0.5780 0.1221 0.020 Uiso 1 1 calc R . . . .
C31 C 0.82488(11) 0.76585(15) 0.19827(11) 0.0182(4) Uani 1 1 d . U . . .
H31A H 0.7958 0.8068 0.1671 0.022 Uiso 1 1 calc R . . . .
H31B H 0.7986 0.7153 0.2059 0.022 Uiso 1 1 calc R . . . .
C55 C 0.59149(13) 0.48563(15) 0.31486(13) 0.0182(5) Uani 1 1 d . U . . .
H55 H 0.5626 0.4964 0.2733 0.022 Uiso 1 1 calc R . . . .
C30 C 0.87528(12) 0.72996(16) 0.16976(11) 0.0206(4) Uani 1 1 d . U . . .
H30A H 0.8975 0.7796 0.1549 0.025 Uiso 1 1 calc R . . . .
H30B H 0.9078 0.6938 0.2016 0.025 Uiso 1 1 calc R . . . .
C66 C 0.56702(11) 0.46642(17) 0.36486(11) 0.0196(4) Uani 1 1 d . U . . .
C43 C 0.96467(11) 0.37884(15) 0.13875(10) 0.0179(4) Uani 1 1 d . U . . .
H43 H 0.9235 0.3510 0.1237 0.022 Uiso 1 1 calc R . . . .
F4 F 0.52637(12) 0.4628(2) -0.15960(12) 0.0810(8) Uani 1 1 d . . . . .
C24 C 0.77403(12) 0.23965(16) 0.04655(11) 0.0211(5) Uani 1 1 d . U . . .
H24A H 0.8015 0.1916 0.0377 0.025 Uiso 1 1 calc R . . . .
H24B H 0.7290 0.2278 0.0203 0.025 Uiso 1 1 calc R . . . .
C37 C 1.07134(12) 0.40419(18) 0.13398(11) 0.0243(5) Uani 1 1 d . U . . .
H37 H 1.1037 0.3934 0.1139 0.029 Uiso 1 1 calc R . . . .
C61 C 0.61081(11) 0.44868(16) 0.42523(11) 0.0199(4) Uani 1 1 d . U . . .
H61 H 0.5947 0.4346 0.4599 0.024 Uiso 1 1 calc R . . . .
C60 C 0.69283(12) 0.39639(19) 0.54963(11) 0.0277(5) Uani 1 1 d . U . . .
H60A H 0.7256 0.3831 0.5904 0.042 Uiso 1 1 calc GR . . . .
H60B H 0.6681 0.3420 0.5333 0.042 Uiso 1 1 calc GR . . . .
H60C H 0.6637 0.4430 0.5563 0.042 Uiso 1 1 calc GR . . . .
C38 C 1.01200(11) 0.36213(16) 0.10903(11) 0.0207(4) Uani 1 1 d . U . . .
C29 C 0.87863(13) 0.64376(17) 0.08030(11) 0.0261(5) Uani 1 1 d . U . . .
H29A H 0.9119 0.6024 0.1062 0.031 Uiso 1 1 calc R . . . .
H29B H 0.9007 0.6944 0.0665 0.031 Uiso 1 1 calc R . . . .
C32 C 1.17517(16) 0.50575(17) 0.28515(16) 0.0307(7) Uani 1 1 d . U . . .
H32A H 1.1439 0.5363 0.3021 0.046 Uiso 1 1 calc GR . . . .
H32B H 1.2170 0.5360 0.3005 0.046 Uiso 1 1 calc GR . . . .
H32C H 1.1797 0.4434 0.2998 0.046 Uiso 1 1 calc GR . . . .
C40 C 1.05813(12) 0.24475(17) 0.05272(13) 0.0264(5) Uani 1 1 d . U . . .
H40A H 1.0937 0.2839 0.0510 0.040 Uiso 1 1 calc GR . . . .
H40B H 1.0477 0.2036 0.0161 0.040 Uiso 1 1 calc GR . . . .
H40C H 1.0709 0.2102 0.0927 0.040 Uiso 1 1 calc GR . . . .
C39 C 0.99889(12) 0.30164(17) 0.05020(11) 0.0244(5) Uani 1 1 d . U . . .
C35 C 1.15158(14) 0.50816(17) 0.21201(15) 0.0262(6) Uani 1 1 d . U . . .
C62 C 0.49406(12) 0.45919(19) 0.35240(13) 0.0264(5) Uani 1 1 d . U . . .
C25 C 0.74376(12) 0.38818(17) 0.01226(12) 0.0259(5) Uani 1 1 d . U . . .
H25A H 0.7297 0.4014 0.0503 0.031 Uiso 1 1 calc R . . . .
H25B H 0.7063 0.3645 -0.0219 0.031 Uiso 1 1 calc R . . . .
C27 C 0.83627(14) 0.59551(18) 0.02265(12) 0.0304(5) Uani 1 1 d . U . . .
H27A H 0.7999 0.6346 -0.0004 0.036 Uiso 1 1 calc R . . . .
H27B H 0.8614 0.5805 -0.0069 0.036 Uiso 1 1 calc R . . . .
C26 C 0.76754(14) 0.4712(2) -0.01015(13) 0.0296(5) Uani 1 1 d . U . . .
H26A H 0.7890 0.4562 -0.0428 0.035 Uiso 1 1 calc R . . . .
H26B H 0.7307 0.5113 -0.0302 0.035 Uiso 1 1 calc R . . . .
F3 F 0.63184(18) 0.4713(3) -0.13305(18) 0.1102(12) Uani 1 1 d . . . . .
C33 C 1.20354(14) 0.4638(3) 0.18809(15) 0.0431(7) Uani 1 1 d . U . . .
H33A H 1.2073 0.4004 0.2003 0.065 Uiso 1 1 calc GR . . . .
H33B H 1.2450 0.4937 0.2074 0.065 Uiso 1 1 calc GR . . . .
H33C H 1.1916 0.4689 0.1413 0.065 Uiso 1 1 calc GR . . . .
C34 C 1.14312(15) 0.6061(2) 0.18916(13) 0.0396(7) Uani 1 1 d . U . . .
H34A H 1.1316 0.6079 0.1423 0.059 Uiso 1 1 calc GR . . . .
H34B H 1.1836 0.6388 0.2077 0.059 Uiso 1 1 calc GR . . . .
H34C H 1.1087 0.6342 0.2029 0.059 Uiso 1 1 calc GR . . . .
C63 C 0.47532(16) 0.4638(3) 0.41465(16) 0.0467(8) Uani 1 1 d . U . A 1
H63A H 0.4939 0.4125 0.4419 0.070 Uiso 1 1 calc GR . . A 1
H63B H 0.4282 0.4623 0.4044 0.070 Uiso 1 1 calc GR . . A 1
H63C H 0.4919 0.5195 0.4374 0.070 Uiso 1 1 calc GR . . A 1
C42 C 0.98284(18) 0.3623(3) -0.00927(13) 0.0453(8) Uani 1 1 d . U . . .
H42A H 0.9431 0.3957 -0.0126 0.068 Uiso 1 1 calc GR . . . .
H42B H 0.9768 0.3254 -0.0477 0.068 Uiso 1 1 calc GR . . . .
H42C H 1.0184 0.4044 -0.0054 0.068 Uiso 1 1 calc GR . . . .
F1 F 0.5913(2) 0.5161(2) -0.0634(2) 0.1256(16) Uani 1 1 d . . . . .
C41 C 0.94259(14) 0.2377(2) 0.04500(16) 0.0436(8) Uani 1 1 d . U . . .
H41A H 0.9491 0.2069 0.0860 0.065 Uiso 1 1 calc GR . . . .
H41B H 0.9404 0.1935 0.0113 0.065 Uiso 1 1 calc GR . . . .
H41C H 0.9022 0.2718 0.0344 0.065 Uiso 1 1 calc GR . . . .
C65 C 0.45984(16) 0.5404(3) 0.31280(17) 0.0512(9) Uani 1 1 d . U . B 1
H65A H 0.4787 0.5959 0.3343 0.077 Uiso 1 1 calc GR . . B 1
H65B H 0.4138 0.5386 0.3089 0.077 Uiso 1 1 calc GR . . B 1
H65C H 0.4654 0.5383 0.2700 0.077 Uiso 1 1 calc GR . . B 1
C64 C 0.46936(17) 0.3755(3) 0.3159(2) 0.0678(11) Uani 1 1 d . U . C 1
H64A H 0.4851 0.3719 0.2785 0.102 Uiso 1 1 calc GR . . C 1
H64B H 0.4221 0.3763 0.3018 0.102 Uiso 1 1 calc GR . . C 1
H64C H 0.4846 0.3235 0.3436 0.102 Uiso 1 1 calc GR . . C 1
B1 B 0.5780(3) 0.4535(3) -0.1083(3) 0.0720(16) Uani 1 1 d . . . . .


_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 N1 1.9525(17) . ?
Pt1 N2 2.1707(17) . ?
Pt1 N3 2.0298(17) . ?
Pt1 C5 1.969(2) . ?
N1 C7 1.361(3) . ?
N1 C11 1.361(3) . ?
N2 C12 1.362(3) . ?
N2 C16 1.353(3) . ?
O5 C22 1.365(3) . ?
O5 C23 1.429(3) . ?
O1 C1 1.371(3) . ?
O1 C31 1.429(3) . ?
N3 N4 1.330(2) . ?
N3 C47 1.368(3) . ?
N4 N5 1.334(2) . ?
O4 C24 1.420(3) . ?
O4 C25 1.423(3) . ?
O2 C30 1.425(3) . ?
O2 C29 1.408(3) . ?
O3 C27 1.418(3) . ?
O3 C26 1.430(3) . ?
N5 C46 1.348(3) . ?
N5 C45 1.437(3) . ?
N6 C48 1.341(3) . ?
N6 C52 1.350(3) . ?
C7 C8 1.391(3) . ?
C7 C6 1.471(3) . ?
C11 C12 1.474(3) . ?
C11 C10 1.379(3) . ?
C5 C6 1.424(3) . ?
C5 C3 1.386(3) . ?
C12 C13 1.387(3) . ?
F2 B1 1.329(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C47 C48 1.461(3) . ?
C47 C46 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C10 H10 0.9500 . ?
C6 C4 1.386(3) . ?
C48 C49 1.393(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.392(3) . ?
C54 C56 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C1 1.390(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(3) . ?
C44 C36 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C2 1.383(3) . ?
C46 H46 0.9500 . ?
C57 C58 1.529(3) . ?
C57 C56 1.539(3) . ?
C57 C59 1.533(3) . ?
C57 C60 1.523(3) . ?
C16 C17 1.475(3) . ?
C16 C15 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C18 1.375(3) . ?
C20 C22 1.402(3) . ?
C45 C43 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(3) . ?
C52 C51 1.385(3) . ?
C52 C53 1.501(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.396(3) . ?
C21 H21 0.9500 . ?
C21 C19 1.387(3) . ?
C21 C22 1.388(3) . ?
C17 C19 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.390(3) . ?
C19 H19 0.9500 . ?
C53 C55 1.395(4) . ?
C15 H15 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56 C61 1.384(3) . ?
C36 C37 1.391(3) . ?
C36 C35 1.536(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.497(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C50 H50 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.513(3) . ?
C55 H55 0.9500 . ?
C55 C66 1.383(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C66 C61 1.402(3) . ?
C66 C62 1.530(3) . ?
C43 H43 0.9500 . ?
C43 C38 1.395(3) . ?
F4 B1 1.335(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.390(3) . ?
C61 H61 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C38 C39 1.528(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C27 1.503(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C35 1.527(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C39 1.530(3) . ?
C39 C42 1.537(4) . ?
C39 C41 1.529(4) . ?
C35 C33 1.531(4) . ?
C35 C34 1.539(4) . ?
C62 C63 1.537(4) . ?
C62 C65 1.545(4) . ?
C62 C64 1.492(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.482(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
F3 B1 1.455(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
F1 B1 1.322(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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 N2 78.75(7) . . ?
N1 Pt1 N3 171.96(7) . . ?
N1 Pt1 C5 82.05(8) . . ?
N3 Pt1 N2 107.32(7) . . ?
C5 Pt1 N2 160.69(8) . . ?
C5 Pt1 N3 91.62(8) . . ?
C7 N1 Pt1 117.80(14) . . ?
C7 N1 C11 121.76(19) . . ?
C11 N1 Pt1 120.32(15) . . ?
C12 N2 Pt1 110.94(13) . . ?
C16 N2 Pt1 130.84(14) . . ?
C16 N2 C12 117.97(18) . . ?
C22 O5 C23 117.37(18) . . ?
C1 O1 C31 117.60(17) . . ?
N4 N3 Pt1 115.19(13) . . ?
N4 N3 C47 110.49(17) . . ?
C47 N3 Pt1 133.60(15) . . ?
N3 N4 N5 105.78(16) . . ?
C24 O4 C25 112.93(18) . . ?
C29 O2 C30 113.00(19) . . ?
C27 O3 C26 111.5(2) . . ?
N4 N5 C46 112.27(17) . . ?
N4 N5 C45 120.23(17) . . ?
C46 N5 C45 127.50(18) . . ?
C48 N6 C52 117.2(2) . . ?
N1 C7 C8 119.5(2) . . ?
N1 C7 C6 112.33(18) . . ?
C8 C7 C6 128.2(2) . . ?
N1 C11 C12 113.20(19) . . ?
N1 C11 C10 119.8(2) . . ?
C10 C11 C12 126.9(2) . . ?
C6 C5 Pt1 113.53(15) . . ?
C3 C5 Pt1 128.96(16) . . ?
C3 C5 C6 117.47(19) . . ?
N2 C12 C11 116.63(18) . . ?
N2 C12 C13 122.28(19) . . ?
C13 C12 C11 121.09(19) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
N3 C47 C48 128.1(2) . . ?
N3 C47 C46 106.39(19) . . ?
C46 C47 C48 125.4(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(2) . . ?
C14 C13 H13 120.3 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C5 C6 C7 114.29(19) . . ?
C4 C6 C7 124.3(2) . . ?
C4 C6 C5 121.2(2) . . ?
N6 C48 C47 118.8(2) . . ?
N6 C48 C49 123.8(2) . . ?
C49 C48 C47 117.4(2) . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C56 120.2(2) . . ?
C56 C54 H54 119.9 . . ?
C5 C3 H3 119.5 . . ?
C5 C3 C1 121.0(2) . . ?
C1 C3 H3 119.5 . . ?
C45 C44 H44 120.5 . . ?
C45 C44 C36 119.0(2) . . ?
C36 C44 H44 120.5 . . ?
C6 C4 H4 119.9 . . ?
C2 C4 C6 120.1(2) . . ?
C2 C4 H4 119.9 . . ?
N5 C46 C47 105.08(19) . . ?
N5 C46 H46 127.5 . . ?
C47 C46 H46 127.5 . . ?
C58 C57 C56 109.23(19) . . ?
C58 C57 C59 109.3(2) . . ?
C59 C57 C56 109.26(18) . . ?
C60 C57 C58 108.5(2) . . ?
C60 C57 C56 112.31(19) . . ?
C60 C57 C59 108.2(2) . . ?
N2 C16 C17 117.92(19) . . ?
N2 C16 C15 121.9(2) . . ?
C15 C16 C17 120.06(19) . . ?
C18 C20 H20 119.9 . . ?
C18 C20 C22 120.2(2) . . ?
C22 C20 H20 119.9 . . ?
C44 C45 N5 118.91(19) . . ?
C44 C45 C43 123.2(2) . . ?
C43 C45 N5 117.9(2) . . ?
C4 C2 H2 120.4 . . ?
C4 C2 C1 119.3(2) . . ?
C1 C2 H2 120.4 . . ?
N6 C52 C51 123.0(2) . . ?
N6 C52 C53 116.1(2) . . ?
C51 C52 C53 120.9(2) . . ?
C20 C18 H18 119.9 . . ?
C20 C18 C17 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C21 H21 120.3 . . ?
C19 C21 C22 119.5(2) . . ?
C22 C21 H21 120.3 . . ?
C18 C17 C16 121.3(2) . . ?
C19 C17 C16 119.2(2) . . ?
C19 C17 C18 119.4(2) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 H14 120.7 . . ?
C52 C51 H51 120.7 . . ?
C52 C51 C50 118.6(2) . . ?
C50 C51 H51 120.7 . . ?
C21 C19 H19 119.5 . . ?
C17 C19 C21 120.9(2) . . ?
C17 C19 H19 119.5 . . ?
O1 C1 C3 122.8(2) . . ?
O1 C1 C2 116.29(19) . . ?
C3 C1 C2 120.9(2) . . ?
C54 C53 C52 119.5(2) . . ?
C54 C53 C55 119.6(2) . . ?
C55 C53 C52 120.8(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.0 . . ?
O5 C22 C20 115.4(2) . . ?
O5 C22 C21 124.8(2) . . ?
C21 C22 C20 119.7(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C56 C57 118.6(2) . . ?
C61 C56 C54 118.8(2) . . ?
C61 C56 C57 122.6(2) . . ?
C44 C36 C37 117.7(2) . . ?
C44 C36 C35 120.0(2) . . ?
C37 C36 C35 122.3(2) . . ?
O5 C23 H23A 110.2 . . ?
O5 C23 H23B 110.2 . . ?
O5 C23 C24 107.51(19) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C48 C49 H49 121.0 . . ?
C50 C49 C48 118.0(2) . . ?
C50 C49 H49 121.0 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.5(2) . . ?
C49 C50 H50 120.3 . . ?
O1 C31 H31A 109.0 . . ?
O1 C31 H31B 109.0 . . ?
O1 C31 C30 112.81(19) . . ?
H31A C31 H31B 107.8 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C53 C55 H55 119.4 . . ?
C66 C55 C53 121.2(2) . . ?
C66 C55 H55 119.4 . . ?
O2 C30 C31 104.87(19) . . ?
O2 C30 H30A 110.8 . . ?
O2 C30 H30B 110.8 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
C55 C66 C61 118.1(2) . . ?
C55 C66 C62 119.9(2) . . ?
C61 C66 C62 121.8(2) . . ?
C45 C43 H43 120.6 . . ?
C45 C43 C38 118.8(2) . . ?
C38 C43 H43 120.6 . . ?
O4 C24 C23 112.52(19) . . ?
O4 C24 H24A 109.1 . . ?
O4 C24 H24B 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C36 C37 H37 118.1 . . ?
C38 C37 C36 123.7(2) . . ?
C38 C37 H37 118.1 . . ?
C56 C61 C66 121.9(2) . . ?
C56 C61 H61 119.0 . . ?
C66 C61 H61 119.0 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C43 C38 C39 121.5(2) . . ?
C37 C38 C43 117.6(2) . . ?
C37 C38 C39 120.9(2) . . ?
O2 C29 H29A 109.9 . . ?
O2 C29 H29B 109.9 . . ?
O2 C29 C27 109.0(2) . . ?
H29A C29 H29B 108.3 . . ?
C27 C29 H29A 109.9 . . ?
C27 C29 H29B 109.9 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C32 H32A 109.5 . . ?
C35 C32 H32B 109.5 . . ?
C35 C32 H32C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C38 C39 C40 110.9(2) . . ?
C38 C39 C42 107.6(2) . . ?
C38 C39 C41 111.9(2) . . ?
C40 C39 C42 109.4(2) . . ?
C41 C39 C40 107.6(2) . . ?
C41 C39 C42 109.4(3) . . ?
C36 C35 C34 108.1(2) . . ?
C32 C35 C36 110.4(2) . . ?
C32 C35 C33 107.4(3) . . ?
C32 C35 C34 109.4(2) . . ?
C33 C35 C36 112.3(2) . . ?
C33 C35 C34 109.2(3) . . ?
C66 C62 C63 112.1(2) . . ?
C66 C62 C65 110.0(2) . . ?
C63 C62 C65 104.5(2) . . ?
C64 C62 C66 109.9(2) . . ?
C64 C62 C63 111.3(3) . . ?
C64 C62 C65 108.8(3) . . ?
O4 C25 H25A 109.8 . . ?
O4 C25 H25B 109.8 . . ?
O4 C25 C26 109.4(2) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
O3 C27 C29 109.5(2) . . ?
O3 C27 H27A 109.8 . . ?
O3 C27 H27B 109.8 . . ?
C29 C27 H27A 109.8 . . ?
C29 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
O3 C26 C25 110.1(2) . . ?
O3 C26 H26A 109.6 . . ?
O3 C26 H26B 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C35 C33 H33A 109.5 . . ?
C35 C33 H33B 109.5 . . ?
C35 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
F2 B1 F4 113.1(4) . . ?
F2 B1 F3 109.1(5) . . ?
F4 B1 F3 103.5(4) . . ?
F1 B1 F2 112.2(5) . . ?
F1 B1 F4 119.4(5) . . ?
F1 B1 F3 97.4(4) . . ?

_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 0.000 0.000 0.500 40.2 11.3 ?
2 -0.250 -0.543 0.750 705.6 116.1 ?
3 0.250 0.749 0.250 705.6 116.1 ?
4 0.500 0.500 1.000 40.2 11.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.626
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# 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_zzvii-pt+ag_dz
_database_code_depnum_ccdc_archive 'CCDC 1961267'
loop_
_audit_author_name
_audit_author_address
'Zhi-Hui Zhang'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H85 Ag N6 O6 Pt, 2(F6 Sb)'
_chemical_formula_sum            'C69 H85 Ag F12 N6 O6 Pt Sb2'
_chemical_formula_weight         1868.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69 H85 Ag F12 N6 O6 Pt Sb2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.7462(4)
_cell_length_b                   15.4022(3)
_cell_length_c                   27.6759(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.791(2)
_cell_angle_gamma                90
_cell_volume                     7726.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9890
_cell_measurement_theta_min      3.2710
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.207
_exptl_absorpt_coefficient_mu    11.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            84286
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.067
_diffrn_reflns_theta_min         2.572
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    4.00    --    0.00  60.00 150.00  356
  2  ω    -89.00  89.00   0.50    4.00    --    0.00   0.00-180.00  356
  3  ω   -179.00  -1.00   0.50   21.03    --  -90.00  60.00 149.36  356
  4  ω   -179.00  -1.00   0.50   21.03    --  -90.00  58.00-179.72  356
  5  ω   -179.00  -1.00   0.50   21.03    --  -90.00  59.00  57.22  356
  6  ω   -168.00 -58.00   0.50   21.03    --  -90.00  26.00-114.06  220
  7  ω   -168.00 -58.00   0.50   21.03    --  -90.00  26.00-114.06  220
  8  ω    -63.00 -38.00   0.50   21.03    --  -90.00  59.00 -81.43   50
  9  ω   -135.00 -92.00   0.50   21.03    --  -90.00   0.00-180.00   86
 10  ω   -178.00-152.00   0.50   21.03    --  -90.00  10.00  60.00   52
 11  ω   -129.00 -87.00   0.50   21.03    --  -90.00  10.00  60.00   84
 12  ω    -57.00  -2.00   0.50   21.03    --  -90.00  10.00  60.00  110
 13  ω   -115.00 -88.00   0.50   21.03    --  -90.00  60.00 -68.06   54
 14  ω    -75.00 -37.00   0.50   21.03    --  -90.00  60.00 -68.06   76
 15  ω   -179.00-106.00   0.50   21.03    --  -90.00  60.00  -0.18  146
 16  ω    -88.00 -12.00   0.50   21.03    --  -90.00  60.00  -0.18  152
 17  ω    -91.00 -64.00   0.50   21.03    --  -90.00  58.00 157.99   54
 18  ω    -63.00  -1.00   0.50   21.03    --  -90.00  58.00 157.99  124
 19  ω   -124.00 -97.00   0.50   21.03    --  -90.00  56.00  63.16   54
 20  ω    -50.00 -23.00   0.50   21.03    --  -90.00  56.00  63.16   54
 21  ω   -151.00-124.00   0.50   21.03    --  -90.00  56.00-144.16   54
 22  ω    -70.00 -32.00   0.50   21.03    --  -90.00  59.00-123.83   76
 23  ω   -178.00 -92.00   0.50   21.03    --  -90.00  59.00-123.83  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0679829000
_diffrn_orient_matrix_UB_12      -0.0122628000
_diffrn_orient_matrix_UB_13      0.0210066000
_diffrn_orient_matrix_UB_21      0.0486556000
_diffrn_orient_matrix_UB_22      0.0138125000
_diffrn_orient_matrix_UB_23      0.0534105000
_diffrn_orient_matrix_UB_31      -0.0152818000
_diffrn_orient_matrix_UB_32      0.0982414000
_diffrn_orient_matrix_UB_33      -0.0048641000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9956
_reflns_number_total             14409
_reflns_odcompleteness_completeness 98.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_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         2.334
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         14409
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²+25.2864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1971
_refine_special_details          
'RIGU applied throughout.  solvent masking applied'
_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
2. Restrained distances
 C01M-C02J \\sim C01M-C1AA
 with sigma of 0.02
 C01M-C02M \\sim C01M-C2AA
 with sigma of 0.02
 C01M-C02P \\sim C01M-C0AA
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C02P, C2AA, C02M, C1AA, C02J, C01M, C0AA
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C0AA)=Sof(H0Ab)=Sof(H0Ac)=Sof(H0Ad)=Sof(C1AA)=Sof(H1Ab)=Sof(H1Ac)=
 Sof(H1Ad)=Sof(C2AA)=Sof(H2Ab)=Sof(H2Ac)=Sof(H2Ad)=1-FVAR(1)
 Sof(C02J)=Sof(H02t)=Sof(H02u)=Sof(H02v)=Sof(C02M)=Sof(H02)=Sof(Ha)=Sof(Hb)=
 Sof(C02P)=Sof(H2aa)=Sof(Hf)=Sof(Hg)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C01D(H01b,H01d), C01O(H01f,H01j), C020(H02a,H02b), C023(H02c,H02d), C027(H02e,
 H02f), C029(H02j,H02k), C02A(H02l,H02m), C02B(H02n,H02o), C02L(H02z,H),
 C02O(H1aa,He)
5.b Me refined with riding coordinates:
 C02R(H4aa,Hj,Hk), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c)
5.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00K(H00K), C00L(H00L), C31(H31), C00R(H00R), C30(H30),
 C00W(H00W), C00Z(H00Z), C011(H011), C017(H017), C019(H019), C01A(H01A),
 C01C(H01C), C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K),
 C01P(H01P), C01T(H01T), C01X(H01X), C026(H026), C02E(H02s)
5.d Idealised Me refined as rotating group:
 C01W(H01l,H01m,H01n), C01Y(H01o,H01q,H01r), C028(H02g,H02h,H02i), C02D(H02p,
 H02q,H02r), C02J(H02t,H02u,H02v), C02K(H02w,H02x,H02y), C02M(H02,Ha,Hb),
 C02N(H0aa,Hc,Hd), C02P(H2aa,Hf,Hg), C02Q(H3aa,Hh,Hi), C1(H1a,H1b,H1c),
 C0AA(H0Ab,H0Ac,H0Ad), C1AA(H1Ab,H1Ac,H1Ad), C2AA(H2Ab,H2Ac,H2Ad)
;
_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
Pt01 Pt 0.57385(2) 0.34930(2) 0.52026(2) 0.04119(12) Uani 1 1 d . . . . .
Ag02 Ag 0.72497(4) 0.36035(5) 0.53699(3) 0.0695(2) Uani 1 1 d . . . . .
Sb03 Sb 0.99778(6) 0.29535(6) 0.72697(3) 0.0830(3) Uani 1 1 d . . . . .
Sb04 Sb 0.25473(6) 0.12920(7) 0.47854(4) 0.0947(3) Uani 1 1 d . . . . .
O005 O 0.6409(4) 0.6259(4) 0.6495(3) 0.0658(19) Uani 1 1 d . . . . .
N007 N 0.5788(4) 0.3062(4) 0.5905(3) 0.0422(15) Uani 1 1 d . . . . .
O008 O 0.5870(4) 0.0528(4) 0.6798(2) 0.0588(16) Uani 1 1 d . . . . .
N009 N 0.5194(4) 0.3253(5) 0.6048(2) 0.0420(16) Uani 1 1 d . . . . .
N00A N 0.5365(4) 0.2431(5) 0.4700(3) 0.0496(17) Uani 1 1 d . . . . .
N00B N 0.7322(4) 0.2480(5) 0.5904(2) 0.0473(17) Uani 1 1 d . . . . .
O00C O 0.6853(4) 0.2936(5) 0.7888(3) 0.0665(19) Uani 1 1 d . . . . .
N00D N 0.5709(4) 0.4033(5) 0.4569(3) 0.0450(16) Uani 1 1 d . . . . .
O00E O 0.6928(4) 0.4613(5) 0.7464(3) 0.0634(17) Uani 1 1 d . . . . .
C00F C 0.6140(5) 0.5013(6) 0.5934(3) 0.048(2) Uani 1 1 d . . . . .
H00F H 0.611594 0.463364 0.620065 0.058 Uiso 1 1 calc R . . . .
N00G N 0.5357(4) 0.3134(5) 0.6545(2) 0.0435(16) Uani 1 1 d . . . . .
C00H C 0.5916(5) 0.4885(5) 0.4566(3) 0.0457(19) Uani 1 1 d . . . . .
F00I F 1.0080(6) 0.2280(7) 0.6749(3) 0.137(4) Uani 1 1 d . . . . .
C00J C 0.6020(4) 0.4687(6) 0.5451(3) 0.0443(19) Uani 1 1 d . . . . .
C00K C 0.6055(5) 0.2869(6) 0.6718(3) 0.046(2) Uani 1 1 d . . . . .
H00K H 0.629749 0.274104 0.705551 0.055 Uiso 1 1 calc R . . . .
C00L C 0.5983(5) 0.5264(6) 0.4119(3) 0.055(2) Uani 1 1 d . . . . .
H00L H 0.614991 0.584557 0.411462 0.066 Uiso 1 1 calc R . . . .
C31 C 0.4972(6) 0.1116(7) 0.6067(4) 0.063(3) Uani 1 1 d . . . . .
H31 H 0.459592 0.117103 0.623873 0.075 Uiso 1 1 calc R . . . .
C00N C 0.5653(5) 0.0779(6) 0.6306(3) 0.050(2) Uani 1 1 d . . . . .
O00O O 0.6273(4) 0.1183(5) 0.7795(3) 0.073(2) Uani 1 1 d . . . . .
O00P O 0.8013(5) 0.4672(6) 0.5254(4) 0.088(2) Uani 1 1 d . . . . .
F00Q F 0.3116(5) 0.0350(6) 0.5092(4) 0.124(3) Uani 1 1 d . . . . .
C00R C 0.7725(6) 0.1866(7) 0.4972(4) 0.057(2) Uani 1 1 d . . . . .
H00R H 0.721629 0.176603 0.494485 0.068 Uiso 1 1 calc R . . . .
C00S C 0.6296(5) 0.5891(6) 0.6031(4) 0.056(2) Uani 1 1 d . . . . .
C30 C 0.4846(7) 0.1372(7) 0.5571(4) 0.071(3) Uani 1 1 d . . . . .
H30 H 0.437540 0.160366 0.540918 0.085 Uiso 1 1 calc R . . . .
C00V C 0.7922(6) 0.2017(7) 0.5894(4) 0.057(2) Uani 1 1 d . . . . .
C00W C 0.5022(5) 0.3709(6) 0.7264(3) 0.052(2) Uani 1 1 d . . . . .
H00W H 0.551016 0.392640 0.737936 0.062 Uiso 1 1 calc R . . . .
C00X C 0.6352(5) 0.2815(5) 0.6319(3) 0.0437(19) Uani 1 1 d . . . . .
C00Y C 0.4811(5) 0.3256(6) 0.6822(3) 0.048(2) Uani 1 1 d . . . . .
C00Z C 0.6177(6) 0.0670(6) 0.6037(4) 0.057(2) Uani 1 1 d . . . . .
H00Z H 0.663919 0.041125 0.619212 0.068 Uiso 1 1 calc R . . . .
F010 F 0.3237(7) 0.1472(5) 0.4416(4) 0.134(4) Uani 1 1 d . . . . .
C011 C 0.4900(7) 0.2177(6) 0.3818(4) 0.067(3) Uani 1 1 d . . . . .
H011 H 0.478495 0.239002 0.348495 0.080 Uiso 1 1 calc R . . . .
F012 F 0.9595(5) 0.2036(6) 0.7532(3) 0.114(3) Uani 1 1 d . . . . .
C013 C 0.5351(6) 0.1310(5) 0.5311(3) 0.055(2) Uani 1 1 d . . . . .
F014 F 0.1923(5) 0.1139(7) 0.5184(3) 0.119(3) Uani 1 1 d . . . . .
F015 F 0.3125(5) 0.2042(5) 0.5279(3) 0.108(3) Uani 1 1 d . . . . .
C016 C 0.5500(5) 0.3578(6) 0.4127(3) 0.047(2) Uani 1 1 d . . . . .
C017 C 0.5547(6) 0.3951(7) 0.3687(3) 0.056(2) Uani 1 1 d . . . . .
H017 H 0.540209 0.363098 0.338449 0.068 Uiso 1 1 calc R . . . .
C018 C 0.4508(6) 0.3841(6) 0.7538(3) 0.053(2) Uani 1 1 d . . . . .
C019 C 0.5801(6) 0.4778(6) 0.3681(4) 0.058(2) Uani 1 1 d . . . . .
H019 H 0.585380 0.502400 0.337753 0.070 Uiso 1 1 calc R . . . .
C01A C 0.6031(6) 0.0937(7) 0.5547(4) 0.058(2) Uani 1 1 d . . . . .
H01A H 0.639639 0.086705 0.536733 0.070 Uiso 1 1 calc R . . . .
C01B C 0.7050(5) 0.2419(6) 0.6316(3) 0.0441(19) Uani 1 1 d . . . . .
C01C C 0.4117(5) 0.2933(6) 0.6628(4) 0.053(2) Uani 1 1 d . . . . .
H01C H 0.399685 0.264021 0.631578 0.064 Uiso 1 1 calc R . . . .
C01D C 0.7055(6) 0.5190(7) 0.7103(4) 0.064(3) Uani 1 1 d . . . . .
H01B H 0.717494 0.486395 0.682559 0.077 Uiso 1 1 calc R . . . .
H01D H 0.747468 0.557703 0.725281 0.077 Uiso 1 1 calc R . . . .
C01E C 0.6362(5) 0.6454(6) 0.5655(4) 0.056(2) Uani 1 1 d . . . . .
H01E H 0.649525 0.704388 0.572803 0.068 Uiso 1 1 calc R . . . .
F01F F 0.2034(6) 0.2269(8) 0.4489(3) 0.145(4) Uani 1 1 d . . . . .
C01G C 0.7395(6) 0.1902(7) 0.6720(4) 0.063(3) Uani 1 1 d . . . . .
H01G H 0.720353 0.186564 0.700595 0.076 Uiso 1 1 calc R . . . .
C01H C 0.3801(6) 0.3509(7) 0.7349(4) 0.064(3) Uani 1 1 d . . . . .
H01H H 0.344387 0.360098 0.753392 0.077 Uiso 1 1 calc R . . . .
C01I C 0.4724(10) 0.1354(8) 0.3911(4) 0.097(5) Uani 1 1 d . . . . .
H01I H 0.448343 0.098008 0.364627 0.116 Uiso 1 1 calc R . . . .
F01J F 0.9047(8) 0.3276(7) 0.6888(5) 0.175(5) Uani 1 1 d . . . . .
C01K C 0.6228(5) 0.6141(6) 0.5163(4) 0.054(2) Uani 1 1 d . . . . .
H01K H 0.623568 0.652672 0.489681 0.065 Uiso 1 1 calc R . . . .
C01L C 0.5243(5) 0.2700(6) 0.4205(3) 0.052(2) Uani 1 1 d . . . . .
C01M C 0.4686(7) 0.4357(7) 0.8031(4) 0.068(2) Uani 1 1 d D U . . .
C01N C 0.6086(5) 0.5266(6) 0.5070(3) 0.047(2) Uani 1 1 d . . . . .
C01O C 0.6353(6) 0.5724(7) 0.6908(4) 0.061(3) Uani 1 1 d . . . . .
H01F H 0.592587 0.532781 0.680067 0.073 Uiso 1 1 calc R . . . .
H01J H 0.626881 0.609489 0.718004 0.073 Uiso 1 1 calc R . . . .
C01P C 0.8280(7) 0.1472(8) 0.6283(4) 0.075(3) Uani 1 1 d . . . . .
H01P H 0.869177 0.113116 0.625852 0.090 Uiso 1 1 calc R . . . .
C01Q C 0.7988(6) 0.1821(9) 0.4551(4) 0.075(3) Uani 1 1 d . . . . .
C01R C 0.3591(5) 0.3044(6) 0.6898(4) 0.056(2) Uani 1 1 d . . . . .
F01S F 0.9854(9) 0.3669(7) 0.7784(4) 0.187(6) Uani 1 1 d . . . . .
C01T C 0.8727(8) 0.2046(12) 0.4604(5) 0.106(5) Uani 1 1 d . . . . .
H01T H 0.891961 0.200932 0.431900 0.127 Uiso 1 1 calc R . . . .
C01U C 0.5202(7) 0.1615(6) 0.4786(4) 0.063(3) Uani 1 1 d . . . . .
C01W C 0.2835(8) 0.1731(9) 0.6543(6) 0.096(4) Uani 1 1 d . . . . .
H01L H 0.311833 0.166843 0.629228 0.144 Uiso 1 1 calc GR . . . .
H01M H 0.233349 0.150932 0.640623 0.144 Uiso 1 1 calc GR . . . .
H01N H 0.307475 0.139999 0.684263 0.144 Uiso 1 1 calc GR . . . .
C01X C 0.8018(7) 0.1443(8) 0.6701(5) 0.079(3) Uani 1 1 d . . . . .
H01X H 0.826805 0.110532 0.698067 0.095 Uiso 1 1 calc R . . . .
C01Y C 0.2450(7) 0.3206(10) 0.6198(6) 0.102(5) Uani 1 1 d . . . . .
H01O H 0.239232 0.381531 0.628319 0.153 Uiso 1 1 calc GR . . . .
H01Q H 0.196509 0.296078 0.603635 0.153 Uiso 1 1 calc GR . . . .
H01R H 0.276983 0.317074 0.596826 0.153 Uiso 1 1 calc GR . . . .
C01Z C 0.8203(6) 0.2059(8) 0.5445(4) 0.068(3) Uani 1 1 d . . . . .
C020 C 0.5739(7) 0.0536(9) 0.7617(5) 0.086(4) Uani 1 1 d . . . . .
H02A H 0.538503 0.052426 0.782783 0.104 Uiso 1 1 calc R . . . .
H02B H 0.598455 -0.003757 0.764385 0.104 Uiso 1 1 calc R . . . .
C021 C 0.2799(6) 0.2690(8) 0.6678(5) 0.077(3) Uani 1 1 d . . . . .
F022 F 0.2051(8) 0.0611(8) 0.4335(7) 0.211(7) Uani 1 1 d . . . . .
C023 C 0.6057(7) 0.1871(7) 0.8067(4) 0.067(3) Uani 1 1 d . . . . .
H02C H 0.586012 0.163565 0.833988 0.080 Uiso 1 1 calc R . . . .
H02D H 0.566600 0.222214 0.784359 0.080 Uiso 1 1 calc R . . . .
F024 F 1.0346(9) 0.3928(8) 0.7019(5) 0.200(6) Uani 1 1 d . . . . .
C025 C 0.7490(8) 0.1544(8) 0.4034(4) 0.078(3) Uani 1 1 d . . . . .
C026 C 0.4903(10) 0.1070(8) 0.4398(4) 0.108(6) Uani 1 1 d . . . . .
H026 H 0.481545 0.048022 0.446680 0.130 Uiso 1 1 calc R . . . .
C027 C 0.5345(6) 0.0685(8) 0.7106(4) 0.070(3) Uani 1 1 d . . . . .
H02E H 0.515980 0.128973 0.706179 0.084 Uiso 1 1 calc R . . . .
H02F H 0.491908 0.028534 0.700715 0.084 Uiso 1 1 calc R . . . .
C028 C 0.7584(9) 0.2181(11) 0.3640(5) 0.106(5) Uani 1 1 d . . . . .
H02G H 0.743889 0.276208 0.372267 0.159 Uiso 1 1 calc GR . . . .
H02H H 0.727320 0.200431 0.331357 0.159 Uiso 1 1 calc GR . . . .
H02I H 0.810212 0.218928 0.362739 0.159 Uiso 1 1 calc GR . . . .
C029 C 0.6715(7) 0.2417(9) 0.8277(4) 0.078(3) Uani 1 1 d . . . . .
H02J H 0.662672 0.279153 0.854609 0.094 Uiso 1 1 calc R . . . .
H02K H 0.714778 0.204376 0.841960 0.094 Uiso 1 1 calc R . . . .
C02A C 0.7436(7) 0.3539(8) 0.8083(5) 0.080(3) Uani 1 1 d . . . . .
H02L H 0.789304 0.322033 0.824587 0.095 Uiso 1 1 calc R . . . .
H02M H 0.730201 0.391309 0.833746 0.095 Uiso 1 1 calc R . . . .
C02B C 0.7960(9) 0.5000(11) 0.4761(6) 0.110(5) Uani 1 1 d . . . . .
H02N H 0.843993 0.524041 0.473869 0.132 Uiso 1 1 calc R . . . .
H02O H 0.758429 0.546583 0.467866 0.132 Uiso 1 1 calc R . . . .
F02C F 1.0897(7) 0.2571(10) 0.7672(5) 0.193(6) Uani 1 1 d . . . . .
C02D C 0.8268(9) 0.4845(12) 0.6138(5) 0.113(5) Uani 1 1 d . . . . .
H02P H 0.778013 0.460012 0.612073 0.170 Uiso 1 1 calc GR . . . .
H02Q H 0.839624 0.526678 0.641141 0.170 Uiso 1 1 calc GR . . . .
H02R H 0.863582 0.437847 0.619720 0.170 Uiso 1 1 calc GR . . . .
C02E C 0.8931(7) 0.2274(13) 0.5486(5) 0.110(6) Uani 1 1 d . . . . .
H02S H 0.925340 0.238904 0.580513 0.132 Uiso 1 1 calc R . . . .
C02I C 0.9194(8) 0.2321(13) 0.5055(5) 0.113(6) Uani 1 1 d . . . . .
C02J C 0.4092(10) 0.5053(10) 0.8004(7) 0.091(5) Uani 0.805(15) 1 d D U P A 1
H02T H 0.408290 0.544377 0.772285 0.137 Uiso 0.805(15) 1 calc GR . P A 1
H02U H 0.420423 0.538589 0.831568 0.137 Uiso 0.805(15) 1 calc GR . P A 1
H02V H 0.360928 0.477315 0.795538 0.137 Uiso 0.805(15) 1 calc GR . P A 1
C02K C 0.2324(7) 0.2792(10) 0.7048(6) 0.101(5) Uani 1 1 d . . . . .
H02W H 0.253975 0.245504 0.735046 0.152 Uiso 1 1 calc GR . . . .
H02X H 0.182427 0.258030 0.689516 0.152 Uiso 1 1 calc GR . . . .
H02Y H 0.230278 0.340609 0.713587 0.152 Uiso 1 1 calc GR . . . .
C02L C 0.7564(6) 0.4083(8) 0.7670(5) 0.076(3) Uani 1 1 d . . . . .
H02Z H 0.800012 0.445878 0.779805 0.092 Uiso 1 1 calc R . . . .
H H 0.766504 0.370534 0.740604 0.092 Uiso 1 1 calc R . . . .
C02M C 0.4661(10) 0.3682(10) 0.8449(5) 0.082(4) Uani 0.805(15) 1 d D U P A 1
H02 H 0.420834 0.333792 0.834653 0.123 Uiso 0.805(15) 1 calc GR . P A 1
HA H 0.466992 0.398967 0.876016 0.123 Uiso 0.805(15) 1 calc GR . P A 1
HB H 0.509060 0.329735 0.850122 0.123 Uiso 0.805(15) 1 calc GR . P A 1
C02N C 0.7738(8) 0.4239(10) 0.4403(6) 0.110(5) Uani 1 1 d . . . . .
H0AA H 0.761788 0.445282 0.405791 0.164 Uiso 1 1 calc GR . . . .
HC H 0.730614 0.394956 0.446686 0.164 Uiso 1 1 calc GR . . . .
HD H 0.814844 0.382651 0.445320 0.164 Uiso 1 1 calc GR . . . .
C02O C 0.8257(9) 0.5311(11) 0.5630(6) 0.111(5) Uani 1 1 d . . . . .
H1AA H 0.791450 0.581158 0.557504 0.134 Uiso 1 1 calc R . . . .
HE H 0.875600 0.552058 0.562943 0.134 Uiso 1 1 calc R . . . .
C02P C 0.5451(9) 0.4751(13) 0.8135(7) 0.097(5) Uani 0.805(15) 1 d D U P A 1
H2AA H 0.581950 0.428592 0.818579 0.145 Uiso 0.805(15) 1 calc GR . P A 1
HF H 0.553778 0.511181 0.843551 0.145 Uiso 0.805(15) 1 calc GR . P A 1
HG H 0.548928 0.510895 0.784976 0.145 Uiso 0.805(15) 1 calc GR . P A 1
C02Q C 0.7822(12) 0.0664(10) 0.3903(6) 0.133(7) Uani 1 1 d . . . . .
H3AA H 0.834888 0.074019 0.392582 0.200 Uiso 1 1 calc GR . . . .
HH H 0.756594 0.048790 0.356296 0.200 Uiso 1 1 calc GR . . . .
HI H 0.775938 0.021455 0.413970 0.200 Uiso 1 1 calc GR . . . .
C02R C 0.6720(8) 0.1424(12) 0.4052(5) 0.116(6) Uani 1 1 d . . . . .
H4AA H 0.669938 0.100458 0.431418 0.175 Uiso 1 1 calc R . . . .
HJ H 0.651664 0.198052 0.412431 0.175 Uiso 1 1 calc R . . . .
HK H 0.643006 0.120551 0.372840 0.175 Uiso 1 1 calc R . . . .
C1 C 1.0261(10) 0.2515(19) 0.4656(8) 0.182(12) Uani 1 1 d . . . . .
H1A H 0.996122 0.289739 0.440012 0.273 Uiso 1 1 calc GR . . . .
H1B H 1.019420 0.191150 0.454064 0.273 Uiso 1 1 calc GR . . . .
H1C H 1.078175 0.267558 0.471625 0.273 Uiso 1 1 calc GR . . . .
C2 C 1.0026(13) 0.261(2) 0.5125(9) 0.175(11) Uani 1 1 d . . . . .
C3 C 1.0123(14) 0.3563(18) 0.5350(14) 0.252(18) Uani 1 1 d . . . . .
H3A H 0.995871 0.357812 0.565914 0.377 Uiso 1 1 calc R . . . .
H3B H 1.064424 0.373099 0.542333 0.377 Uiso 1 1 calc R . . . .
H3C H 0.982707 0.396886 0.510756 0.377 Uiso 1 1 calc R . . . .
C4 C 1.0511(11) 0.188(2) 0.5539(9) 0.236(18) Uani 1 1 d . . . . .
H4A H 1.036567 0.193087 0.585401 0.354 Uiso 1 1 calc R . . . .
H4B H 1.040950 0.129575 0.540485 0.354 Uiso 1 1 calc R . . . .
H4C H 1.103897 0.200812 0.559884 0.354 Uiso 1 1 calc R . . . .
C0AA C 0.498(4) 0.523(3) 0.790(2) 0.078(13) Uani 0.195(15) 1 d D U P A 2
H0AB H 0.545170 0.513932 0.781893 0.118 Uiso 0.195(15) 1 calc GR . P A 2
H0AC H 0.503723 0.562546 0.818026 0.118 Uiso 0.195(15) 1 calc GR . P A 2
H0AD H 0.462244 0.547296 0.760518 0.118 Uiso 0.195(15) 1 calc GR . P A 2
C1AA C 0.412(2) 0.449(4) 0.8330(15) 0.064(11) Uani 0.195(15) 1 d D U P A 2
H1AB H 0.367286 0.475270 0.811530 0.096 Uiso 0.195(15) 1 calc GR . P A 2
H1AC H 0.432362 0.488122 0.861204 0.096 Uiso 0.195(15) 1 calc GR . P A 2
H1AD H 0.399656 0.393273 0.845621 0.096 Uiso 0.195(15) 1 calc GR . P A 2
C2AA C 0.545(2) 0.408(4) 0.8376(15) 0.071(11) Uani 0.195(15) 1 d D U P A 2
H2AB H 0.538314 0.355784 0.856573 0.106 Uiso 0.195(15) 1 calc GR . P A 2
H2AC H 0.564966 0.454838 0.860752 0.106 Uiso 0.195(15) 1 calc GR . P A 2
H2AD H 0.579016 0.394461 0.817030 0.106 Uiso 0.195(15) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Ag02 2.7567(9) . ?
Pt01 N007 2.034(7) . ?
Pt01 N00A 2.146(7) . ?
Pt01 N00D 1.928(7) . ?
Pt01 C00J 1.987(9) . ?
Ag02 N00B 2.257(7) . ?
Ag02 O00P 2.257(8) . ?
Sb03 F00I 1.824(9) . ?
Sb03 F012 1.818(9) . ?
Sb03 F01J 1.863(13) . ?
Sb03 F01S 1.862(10) . ?
Sb03 F024 1.860(11) . ?
Sb03 F02C 1.892(12) . ?
Sb04 F00Q 1.871(9) . ?
Sb04 F010 1.862(9) . ?
Sb04 F014 1.816(9) . ?
Sb04 F015 1.903(9) . ?
Sb04 F01F 1.860(10) . ?
Sb04 F022 1.710(17) . ?
O005 C00S 1.368(11) . ?
O005 C01O 1.436(12) . ?
N007 N009 1.307(9) . ?
N007 C00X 1.398(11) . ?
O008 C00N 1.373(10) . ?
O008 C027 1.478(12) . ?
N009 N00G 1.344(9) . ?
N00A C01L 1.393(11) . ?
N00A C01U 1.330(12) . ?
N00B C00V 1.337(12) . ?
N00B C01B 1.366(10) . ?
O00C C029 1.416(12) . ?
O00C C02A 1.432(13) . ?
N00D C00H 1.370(11) . ?
N00D C016 1.378(10) . ?
O00E C01D 1.402(12) . ?
O00E C02L 1.437(14) . ?
C00F C00J 1.393(12) . ?
C00F C00S 1.395(13) . ?
N00G C00K 1.337(11) . ?
N00G C00Y 1.439(11) . ?
C00H C00L 1.404(12) . ?
C00H C01N 1.469(12) . ?
C00J C01N 1.411(12) . ?
C00K C00X 1.361(11) . ?
C00L C019 1.389(14) . ?
C31 C00N 1.380(14) . ?
C31 C30 1.390(15) . ?
C00N C00Z 1.385(13) . ?
O00O C020 1.409(15) . ?
O00O C023 1.418(13) . ?
O00P C02B 1.433(16) . ?
O00P C02O 1.420(17) . ?
C00R C01Q 1.377(14) . ?
C00R C01Z 1.416(14) . ?
C00S C01E 1.386(14) . ?
C30 C013 1.332(16) . ?
C00V C01P 1.396(14) . ?
C00V C01Z 1.468(13) . ?
C00W C00Y 1.376(13) . ?
C00W C018 1.385(12) . ?
C00X C01B 1.446(12) . ?
C00Y C01C 1.368(13) . ?
C00Z C01A 1.376(13) . ?
C011 C01I 1.351(15) . ?
C011 C01L 1.363(13) . ?
C013 C01A 1.399(15) . ?
C013 C01U 1.484(13) . ?
C016 C017 1.368(12) . ?
C016 C01L 1.470(12) . ?
C017 C019 1.362(14) . ?
C018 C01H 1.392(15) . ?
C018 C01M 1.539(13) . ?
C01B C01G 1.392(13) . ?
C01C C01R 1.392(13) . ?
C01D C01O 1.528(15) . ?
C01E C01K 1.404(13) . ?
C01G C01X 1.377(16) . ?
C01H C01R 1.405(15) . ?
C01I C026 1.376(16) . ?
C01K C01N 1.386(13) . ?
C01M C02J 1.534(18) . ?
C01M C02M 1.564(17) . ?
C01M C02P 1.515(18) . ?
C01M C0AA 1.53(3) . ?
C01M C1AA 1.52(2) . ?
C01M C2AA 1.56(3) . ?
C01P C01X 1.369(16) . ?
C01Q C01T 1.399(18) . ?
C01Q C025 1.556(16) . ?
C01R C021 1.553(15) . ?
C01T C02I 1.396(18) . ?
C01U C026 1.365(14) . ?
C01W C021 1.529(18) . ?
C01Y C021 1.545(18) . ?
C01Z C02E 1.382(17) . ?
C020 C027 1.437(16) . ?
C021 C02K 1.527(16) . ?
C023 C029 1.484(16) . ?
C025 C028 1.510(18) . ?
C025 C02Q 1.572(19) . ?
C025 C02R 1.47(2) . ?
C02A C02L 1.486(16) . ?
C02B C02N 1.52(2) . ?
C02D C02O 1.57(2) . ?
C02E C02I 1.404(17) . ?
C02I C2 1.58(2) . ?
C1 C2 1.48(2) . ?
C2 C3 1.59(3) . ?
C2 C4 1.69(4) . ?

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
N007 Pt01 Ag02 93.78(19) . . ?
N007 Pt01 N00A 107.4(3) . . ?
N00A Pt01 Ag02 107.9(2) . . ?
N00D Pt01 Ag02 85.2(2) . . ?
N00D Pt01 N007 173.5(3) . . ?
N00D Pt01 N00A 79.1(3) . . ?
N00D Pt01 C00J 81.9(3) . . ?
C00J Pt01 Ag02 73.4(2) . . ?
C00J Pt01 N007 91.6(3) . . ?
C00J Pt01 N00A 160.7(3) . . ?
N00B Ag02 Pt01 87.15(19) . . ?
N00B Ag02 O00P 135.9(3) . . ?
O00P Ag02 Pt01 133.1(2) . . ?
F00I Sb03 F01J 88.6(6) . . ?
F00I Sb03 F01S 177.9(5) . . ?
F00I Sb03 F024 92.3(6) . . ?
F00I Sb03 F02C 91.4(6) . . ?
F012 Sb03 F00I 90.3(4) . . ?
F012 Sb03 F01J 91.5(5) . . ?
F012 Sb03 F01S 90.8(5) . . ?
F012 Sb03 F024 177.2(6) . . ?
F012 Sb03 F02C 85.2(5) . . ?
F01J Sb03 F02C 176.7(6) . . ?
F01S Sb03 F01J 89.7(6) . . ?
F01S Sb03 F02C 90.4(6) . . ?
F024 Sb03 F01J 87.5(6) . . ?
F024 Sb03 F01S 86.5(6) . . ?
F024 Sb03 F02C 95.9(7) . . ?
F00Q Sb04 F015 89.5(4) . . ?
F010 Sb04 F00Q 88.2(4) . . ?
F010 Sb04 F015 87.5(4) . . ?
F014 Sb04 F00Q 90.3(4) . . ?
F014 Sb04 F010 176.1(5) . . ?
F014 Sb04 F015 88.8(4) . . ?
F014 Sb04 F01F 91.8(4) . . ?
F01F Sb04 F00Q 176.5(5) . . ?
F01F Sb04 F010 89.5(4) . . ?
F01F Sb04 F015 87.7(5) . . ?
F022 Sb04 F00Q 89.8(6) . . ?
F022 Sb04 F010 90.9(5) . . ?
F022 Sb04 F014 92.7(5) . . ?
F022 Sb04 F015 178.3(5) . . ?
F022 Sb04 F01F 92.9(6) . . ?
C00S O005 C01O 118.9(7) . . ?
N009 N007 Pt01 112.4(5) . . ?
N009 N007 C00X 109.8(7) . . ?
C00X N007 Pt01 135.3(6) . . ?
C00N O008 C027 116.9(8) . . ?
N007 N009 N00G 106.8(6) . . ?
C01L N00A Pt01 110.8(6) . . ?
C01U N00A Pt01 131.0(6) . . ?
C01U N00A C01L 118.0(8) . . ?
C00V N00B Ag02 107.8(6) . . ?
C00V N00B C01B 118.4(8) . . ?
C01B N00B Ag02 128.8(6) . . ?
C029 O00C C02A 110.4(8) . . ?
C00H N00D Pt01 118.5(5) . . ?
C00H N00D C016 119.9(7) . . ?
C016 N00D Pt01 121.6(6) . . ?
C01D O00E C02L 111.7(8) . . ?
C00J C00F C00S 120.6(9) . . ?
N009 N00G C00Y 121.4(7) . . ?
C00K N00G N009 110.7(7) . . ?
C00K N00G C00Y 127.8(7) . . ?
N00D C00H C00L 119.6(8) . . ?
N00D C00H C01N 111.7(7) . . ?
C00L C00H C01N 128.6(8) . . ?
C00F C00J Pt01 129.0(7) . . ?
C00F C00J C01N 117.9(8) . . ?
C01N C00J Pt01 113.1(6) . . ?
N00G C00K C00X 107.1(7) . . ?
C019 C00L C00H 119.2(9) . . ?
C00N C31 C30 119.0(10) . . ?
O008 C00N C31 125.8(9) . . ?
O008 C00N C00Z 115.2(8) . . ?
C31 C00N C00Z 119.0(9) . . ?
C020 O00O C023 116.2(9) . . ?
C02B O00P Ag02 120.0(8) . . ?
C02O O00P Ag02 119.9(9) . . ?
C02O O00P C02B 112.6(11) . . ?
C01Q C00R C01Z 120.9(10) . . ?
O005 C00S C00F 123.8(9) . . ?
O005 C00S C01E 115.0(8) . . ?
C01E C00S C00F 121.1(9) . . ?
C013 C30 C31 123.2(11) . . ?
N00B C00V C01P 123.1(9) . . ?
N00B C00V C01Z 118.7(9) . . ?
C01P C00V C01Z 118.2(10) . . ?
C00Y C00W C018 118.6(9) . . ?
N007 C00X C01B 127.4(7) . . ?
C00K C00X N007 105.5(8) . . ?
C00K C00X C01B 126.1(8) . . ?
C00W C00Y N00G 117.3(8) . . ?
C01C C00Y N00G 118.6(8) . . ?
C01C C00Y C00W 124.1(9) . . ?
C01A C00Z C00N 120.2(9) . . ?
C01I C011 C01L 119.6(10) . . ?
C30 C013 C01A 117.8(9) . . ?
C30 C013 C01U 121.6(11) . . ?
C01A C013 C01U 120.6(10) . . ?
N00D C016 C01L 111.5(7) . . ?
C017 C016 N00D 120.6(9) . . ?
C017 C016 C01L 127.9(8) . . ?
C019 C017 C016 120.3(9) . . ?
C00W C018 C01H 118.1(9) . . ?
C00W C018 C01M 122.4(9) . . ?
C01H C018 C01M 119.5(9) . . ?
C017 C019 C00L 120.2(9) . . ?
C00Z C01A C013 120.8(10) . . ?
N00B C01B C00X 120.5(7) . . ?
N00B C01B C01G 121.0(8) . . ?
C01G C01B C00X 118.2(8) . . ?
C00Y C01C C01R 118.6(9) . . ?
O00E C01D C01O 107.8(8) . . ?
C00S C01E C01K 119.0(8) . . ?
C01X C01G C01B 119.2(10) . . ?
C018 C01H C01R 122.9(9) . . ?
C011 C01I C026 118.4(11) . . ?
C01N C01K C01E 119.6(9) . . ?
N00A C01L C016 116.2(8) . . ?
C011 C01L N00A 121.5(9) . . ?
C011 C01L C016 122.3(8) . . ?
C018 C01M C02M 105.8(9) . . ?
C018 C01M C2AA 110.9(19) . . ?
C02J C01M C018 109.1(10) . . ?
C02J C01M C02M 110.0(11) . . ?
C02P C01M C018 110.9(10) . . ?
C02P C01M C02J 111.7(12) . . ?
C02P C01M C02M 109.3(13) . . ?
C0AA C01M C018 104(2) . . ?
C0AA C01M C2AA 94(4) . . ?
C1AA C01M C018 122(2) . . ?
C1AA C01M C0AA 111(4) . . ?
C1AA C01M C2AA 111(3) . . ?
C00J C01N C00H 114.7(8) . . ?
C01K C01N C00H 123.4(8) . . ?
C01K C01N C00J 121.6(8) . . ?
O005 C01O C01D 111.1(9) . . ?
C01X C01P C00V 117.8(11) . . ?
C00R C01Q C01T 117.2(11) . . ?
C00R C01Q C025 122.2(11) . . ?
C01T C01Q C025 120.6(11) . . ?
C01C C01R C01H 117.6(9) . . ?
C01C C01R C021 118.9(9) . . ?
C01H C01R C021 123.4(9) . . ?
C02I C01T C01Q 123.2(12) . . ?
N00A C01U C013 118.7(8) . . ?
N00A C01U C026 120.5(9) . . ?
C026 C01U C013 120.8(9) . . ?
C01P C01X C01G 120.4(11) . . ?
C00R C01Z C00V 119.6(10) . . ?
C02E C01Z C00R 120.3(10) . . ?
C02E C01Z C00V 120.1(10) . . ?
O00O C020 C027 111.9(11) . . ?
C01W C021 C01R 109.8(10) . . ?
C01W C021 C01Y 108.8(12) . . ?
C01Y C021 C01R 108.0(9) . . ?
C02K C021 C01R 111.3(10) . . ?
C02K C021 C01W 109.5(10) . . ?
C02K C021 C01Y 109.4(12) . . ?
O00O C023 C029 108.0(10) . . ?
C01Q C025 C02Q 105.5(12) . . ?
C028 C025 C01Q 109.5(11) . . ?
C028 C025 C02Q 105.5(12) . . ?
C02R C025 C01Q 111.5(10) . . ?
C02R C025 C028 113.8(13) . . ?
C02R C025 C02Q 110.4(13) . . ?
C01U C026 C01I 121.5(11) . . ?
C020 C027 O008 106.9(9) . . ?
O00C C029 C023 108.5(9) . . ?
O00C C02A C02L 109.4(9) . . ?
O00P C02B C02N 106.8(12) . . ?
C01Z C02E C02I 119.8(13) . . ?
C01T C02I C02E 117.9(14) . . ?
C01T C02I C2 124.5(13) . . ?
C02E C02I C2 117.4(14) . . ?
O00E C02L C02A 110.2(10) . . ?
O00P C02O C02D 105.5(12) . . ?
C02I C2 C3 108.3(19) . . ?
C02I C2 C4 104(2) . . ?
C1 C2 C02I 111.8(16) . . ?
C1 C2 C3 114(3) . . ?
C1 C2 C4 108(2) . . ?
C3 C2 C4 111(2) . . ?

_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 0.000 0.000 0.500 91.4 11.2 0.1CHCl3
2 -0.144 0.443 0.311 194.6 49.3 0.9CHCl3
3 0.144 0.557 0.689 194.6 51.7 0.9CHCl3
4 0.356 0.057 0.811 194.6 48.8 0.9CHCl3
5 0.500 0.500 0.000 91.4 11.2 0.1CHCl3
6 0.644 0.943 0.189 194.6 52.2 0.9CHCl3

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 7.828
_oxdiff_exptl_absorpt_empirical_full_min 0.248
####################################################################### 
# 
# 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_jl2016kzz0704z
_database_code_depnum_ccdc_archive 'CCDC 1961265'
loop_
_audit_author_name
_audit_author_address
'Zhi-Hui Zhang'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.24 svn.r3677 for OlexSys, GUI svn.r5967)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H72 N5 O5 Pt, B F4'
_chemical_formula_sum            'C60 H72 B F4 N5 O5 Pt'
_chemical_formula_weight         1225.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H72 B F4 N5 O5 Pt'
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'
B B 0.0013 0.0007 '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                   12.23750(10)
_cell_length_b                   14.6363(2)
_cell_length_c                   18.2789(2)
_cell_angle_alpha                81.1180(10)
_cell_angle_beta                 76.0170(10)
_cell_angle_gamma                74.0980(10)
_cell_volume                     3041.70(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    53968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1140
_cell_measurement_theta_min      2.2960
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    2.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of MeCN and ether  by slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.509
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00  68.00   1.00    5.00    --  -22.00   0.00-120.00  180
  2  ω    -70.00  17.00   1.00    5.00    --  -22.00 -72.00   0.00   87
  3  ω    -82.00   8.00   1.00    5.00    --  -22.00 -72.00-120.00   90
  4  ω    -36.00  68.00   1.00    5.00    --  -22.00  72.00 120.00  104
  5  ω    -60.00 -14.00   1.00    5.00    --  -22.00 -72.00-180.00   46
  6  ω    -22.00 -10.00   1.00    5.00    --  -22.00 -72.00 120.00   12
  7  ω   -112.00  68.00   1.00    5.00    --  -22.00   0.00   0.00  180
  8  ω    -70.00  17.00   1.00    5.00    --  -22.00 -72.00 -30.00   87
  9  ω    -85.00   9.00   1.00    5.00    --  -22.00 -72.00-150.00   94
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0438719000
_diffrn_orient_matrix_UB_12      0.0087477000
_diffrn_orient_matrix_UB_13      0.0332727000
_diffrn_orient_matrix_UB_21      0.0375691000
_diffrn_orient_matrix_UB_22      -0.0321248000
_diffrn_orient_matrix_UB_23      0.0217780000
_diffrn_orient_matrix_UB_31      0.0215207000
_diffrn_orient_matrix_UB_32      0.0381251000
_diffrn_orient_matrix_UB_33      0.0056758000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17305
_reflns_number_total             18500
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.033
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         18500
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+1.9727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0577
_refine_special_details          
;
Disordered solvent ether was accounted for with solvent masking.
One tBu group (ca. 78:22) and BF4- counterion (ca. 68:32) were disordered. Disorder component pairs had 1,2 and 1,3 equal distance and thermal restraints applied
;
_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
2. Restrained distances
 F4A-B1 \\sim F4B-B1
 with sigma of 0.02
 F1A-B1 \\sim F1B-B1
 with sigma of 0.02
 F2A-B1 \\sim F2B-B1
 with sigma of 0.02
 F3A-B1 \\sim F3B-B1
 with sigma of 0.02
 C57-C60A \\sim C57-C58B
 with sigma of 0.02
 C57-C58A \\sim C57-C59B
 with sigma of 0.02
 C57-C59A \\sim C57-C60B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C58B, C58A, C59B, C59A, C60B, C60A, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1B, F1A, F3A, F3B, F4B, F4A, F2B, F2A, B1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=FVAR(1)
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(2)
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C36(H36), C42(H42), C43(H43),
  C45(H45), C48(H48), C49(H49), C55(H55)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C58A(H58A,H58B,H58C), C59A(H59A,H59B,H59C),
 C60A(H60A,H60B,H60C), C58B(H58D,H58E,H58F), C59B(H59D,H59E,H59F), C60B(H60D,
 H60E,H60F)
;
_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
Pt01 Pt 0.67386(2) 0.92204(2) 0.36853(2) 0.01515(2) Uani 1 1 d . . . . .
O1 O 0.91668(12) 0.55152(9) 0.42473(8) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.90697(13) 0.53985(11) 0.23006(8) 0.0287(3) Uani 1 1 d . . . . .
O3 O 0.85474(12) 0.57350(10) 0.07521(8) 0.0243(3) Uani 1 1 d . . . . .
O4 O 0.66512(13) 0.70404(10) 0.02193(7) 0.0254(3) Uani 1 1 d . . . . .
O5 O 0.60916(14) 0.90516(10) 0.03593(8) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.67496(13) 0.97983(11) 0.45855(8) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.56997(13) 1.06664(10) 0.34785(8) 0.0184(3) Uani 1 1 d . . . . .
N3 N 0.66968(12) 0.84252(10) 0.28656(8) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.57756(13) 0.80654(10) 0.30414(8) 0.0165(3) Uani 1 1 d . . . . .
N5 N 0.59764(13) 0.74131(10) 0.25529(8) 0.0159(3) Uani 1 1 d . . . . .
C1 C 0.87148(16) 0.64349(13) 0.44295(10) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.89029(16) 0.66239(14) 0.51078(10) 0.0219(3) Uani 1 1 d . . . . .
H2 H 0.931101 0.614014 0.540528 0.026 Uiso 1 1 calc R U . . .
C3 C 0.80866(16) 0.71493(12) 0.39837(10) 0.0190(3) Uani 1 1 d . . . . .
H3 H 0.795490 0.700733 0.353861 0.023 Uiso 1 1 calc R U . . .
C4 C 0.84765(16) 0.75381(14) 0.53348(10) 0.0223(3) Uani 1 1 d . . . . .
H4 H 0.860134 0.766979 0.578540 0.027 Uiso 1 1 calc R U . . .
C5 C 0.76534(15) 0.80780(12) 0.42023(9) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.78592(16) 0.82633(13) 0.48883(10) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.73150(16) 0.92261(13) 0.51081(10) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.72623(17) 0.95900(14) 0.57835(10) 0.0230(4) Uani 1 1 d . . . . .
H8 H 0.766347 0.922062 0.614264 0.028 Uiso 1 1 calc R U . . .
C9 C 0.66039(18) 1.05092(14) 0.59105(11) 0.0248(4) Uani 1 1 d . . . . .
H9 H 0.656355 1.075648 0.635803 0.030 Uiso 1 1 calc R U . . .
C10 C 0.60036(17) 1.10639(14) 0.53746(11) 0.0227(4) Uani 1 1 d . . . . .
H10 H 0.554462 1.167324 0.546588 0.027 Uiso 1 1 calc R U . . .
C11 C 0.61017(16) 1.06925(13) 0.47021(10) 0.0190(3) Uani 1 1 d . . . . .
C12 C 0.55066(16) 1.11733(13) 0.40850(10) 0.0199(3) Uani 1 1 d . . . . .
C13 C 0.47605(18) 1.20787(14) 0.41308(12) 0.0260(4) Uani 1 1 d . . . . .
H13 H 0.465296 1.241355 0.454602 0.031 Uiso 1 1 calc R U . . .
C14 C 0.41787(19) 1.24764(14) 0.35496(13) 0.0293(4) Uani 1 1 d . . . . .
H14 H 0.366164 1.307506 0.357612 0.035 Uiso 1 1 calc R U . . .
C15 C 0.43747(18) 1.19759(13) 0.29339(12) 0.0256(4) Uani 1 1 d . . . . .
H15 H 0.399369 1.223508 0.253855 0.031 Uiso 1 1 calc R U . . .
C16 C 0.51500(16) 1.10751(13) 0.29055(10) 0.0199(3) Uani 1 1 d . . . . .
C17 C 0.53788(16) 1.05492(12) 0.22368(10) 0.0202(3) Uani 1 1 d . . . . .
C18 C 0.44692(17) 1.03145(13) 0.20361(11) 0.0231(4) Uani 1 1 d . . . . .
H18 H 0.371877 1.049927 0.232183 0.028 Uiso 1 1 calc R U . . .
C19 C 0.64864(17) 1.03229(13) 0.17741(11) 0.0224(3) Uani 1 1 d . . . . .
H19 H 0.709539 1.049428 0.189415 0.027 Uiso 1 1 calc R U . . .
C20 C 0.46696(18) 0.98061(14) 0.14123(11) 0.0253(4) Uani 1 1 d . . . . .
H20 H 0.406251 0.963308 0.129116 0.030 Uiso 1 1 calc R U . . .
C21 C 0.66865(17) 0.98477(13) 0.11408(11) 0.0230(4) Uani 1 1 d . . . . .
H21 H 0.742082 0.971907 0.082604 0.028 Uiso 1 1 calc R U . . .
C22 C 0.57845(18) 0.95606(13) 0.09736(10) 0.0227(4) Uani 1 1 d . . . . .
C23 C 0.5303(2) 0.85375(15) 0.02625(12) 0.0284(4) Uani 1 1 d . . . . .
H23A H 0.469769 0.895898 0.002430 0.034 Uiso 1 1 calc R U . . .
H23B H 0.494168 0.826576 0.074875 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6007(2) 0.77616(15) -0.02320(12) 0.0301(4) Uani 1 1 d . . . . .
H24A H 0.549883 0.750323 -0.043056 0.036 Uiso 1 1 calc R U . . .
H24B H 0.652756 0.801241 -0.065475 0.036 Uiso 1 1 calc R U . . .
C25 C 0.74711(18) 0.63324(15) -0.02248(11) 0.0270(4) Uani 1 1 d . . . . .
H25A H 0.811034 0.659007 -0.052071 0.032 Uiso 1 1 calc R U . . .
H25B H 0.710199 0.614429 -0.057113 0.032 Uiso 1 1 calc R U . . .
C26 C 0.79186(18) 0.54852(14) 0.02878(12) 0.0269(4) Uani 1 1 d . . . . .
H26A H 0.727280 0.525178 0.060348 0.032 Uiso 1 1 calc R U . . .
H26B H 0.842108 0.497885 -0.001213 0.032 Uiso 1 1 calc R U . . .
C27 C 0.92257(18) 0.49024(14) 0.11026(11) 0.0263(4) Uani 1 1 d . . . . .
H27A H 0.978091 0.453052 0.071620 0.032 Uiso 1 1 calc R U . . .
H27B H 0.872225 0.450967 0.139980 0.032 Uiso 1 1 calc R U . . .
C28 C 0.98561(18) 0.51833(15) 0.16029(11) 0.0262(4) Uani 1 1 d . . . . .
H28A H 1.051506 0.466483 0.169003 0.031 Uiso 1 1 calc R U . . .
H28B H 1.014110 0.573705 0.136452 0.031 Uiso 1 1 calc R U . . .
C29 C 0.96220(18) 0.55222(14) 0.28650(11) 0.0257(4) Uani 1 1 d . . . . .
H29A H 0.966229 0.618006 0.283480 0.031 Uiso 1 1 calc R U . . .
H29B H 1.040384 0.511380 0.280596 0.031 Uiso 1 1 calc R U . . .
C30 C 0.88724(18) 0.52477(13) 0.36136(11) 0.0245(4) Uani 1 1 d . . . . .
H30A H 0.806355 0.555363 0.360808 0.029 Uiso 1 1 calc R U . . .
H30B H 0.896063 0.456292 0.367079 0.029 Uiso 1 1 calc R U . . .
C31 C 0.3448(3) 0.6257(2) 0.49255(13) 0.0452(6) Uani 1 1 d . . . . .
H31A H 0.426991 0.603243 0.489691 0.068 Uiso 1 1 calc R U . . .
H31B H 0.304020 0.605568 0.541585 0.068 Uiso 1 1 calc R U . . .
H31C H 0.324320 0.694094 0.484687 0.068 Uiso 1 1 calc R U . . .
C32 C 0.1816(2) 0.6241(2) 0.43511(15) 0.0445(6) Uani 1 1 d . . . . .
H32A H 0.165618 0.691792 0.421801 0.067 Uiso 1 1 calc R U . . .
H32B H 0.139654 0.611090 0.485608 0.067 Uiso 1 1 calc R U . . .
H32C H 0.157587 0.594527 0.400355 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3389(2) 0.47560(17) 0.44924(14) 0.0425(6) Uani 1 1 d . . . . .
H33A H 0.304339 0.448457 0.418755 0.064 Uiso 1 1 calc R U . . .
H33B H 0.308136 0.460224 0.501841 0.064 Uiso 1 1 calc R U . . .
H33C H 0.421590 0.450070 0.438365 0.064 Uiso 1 1 calc R U . . .
C34 C 0.31118(18) 0.58429(15) 0.43128(11) 0.0264(4) Uani 1 1 d . . . . .
C35 C 0.37861(16) 0.60787(13) 0.35186(10) 0.0222(3) Uani 1 1 d . . . . .
C36 C 0.36324(17) 0.57228(14) 0.28968(11) 0.0247(4) Uani 1 1 d . . . . .
H36 H 0.311760 0.533516 0.298002 0.030 Uiso 1 1 calc R U . . .
C37 C 0.42105(16) 0.59174(14) 0.21555(11) 0.0222(3) Uani 1 1 d . . . . .
C38 C 0.39870(18) 0.54957(16) 0.15050(11) 0.0276(4) Uani 1 1 d . . . . .
C39 C 0.2686(2) 0.5535(2) 0.16240(14) 0.0380(5) Uani 1 1 d . . . . .
H39A H 0.246770 0.511381 0.205970 0.057 Uiso 1 1 calc R U . . .
H39B H 0.254204 0.534088 0.118494 0.057 Uiso 1 1 calc R U . . .
H39C H 0.223591 0.617538 0.170136 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4693(2) 0.44554(18) 0.14876(15) 0.0406(5) Uani 1 1 d . . . . .
H40A H 0.550527 0.443166 0.140209 0.061 Uiso 1 1 calc R U . . .
H40B H 0.455212 0.417841 0.108686 0.061 Uiso 1 1 calc R U . . .
H40C H 0.446369 0.410403 0.196307 0.061 Uiso 1 1 calc R U . . .
C41 C 0.4337(2) 0.60429(18) 0.07430(12) 0.0351(5) Uani 1 1 d . . . . .
H41A H 0.391769 0.670072 0.075702 0.053 Uiso 1 1 calc R U . . .
H41B H 0.415788 0.577437 0.035250 0.053 Uiso 1 1 calc R U . . .
H41C H 0.515641 0.599842 0.063925 0.053 Uiso 1 1 calc R U . . .
C42 C 0.50077(16) 0.64839(13) 0.20361(10) 0.0201(3) Uani 1 1 d . . . . .
H42 H 0.542053 0.662234 0.155161 0.024 Uiso 1 1 calc R U . . .
C43 C 0.45767(16) 0.66409(13) 0.33874(10) 0.0197(3) Uani 1 1 d . . . . .
H43 H 0.470945 0.688705 0.378846 0.024 Uiso 1 1 calc R U . . .
C44 C 0.51652(15) 0.68313(12) 0.26545(10) 0.0178(3) Uani 1 1 d . . . . .
C45 C 0.70098(15) 0.73523(12) 0.20659(9) 0.0167(3) Uani 1 1 d . . . . .
H45 H 0.733329 0.695373 0.167817 0.020 Uiso 1 1 calc R U . . .
C46 C 0.74852(15) 0.80064(12) 0.22646(9) 0.0158(3) Uani 1 1 d . . . . .
C47 C 0.86198(15) 0.82058(12) 0.19100(9) 0.0166(3) Uani 1 1 d . . . . .
C48 C 0.92480(15) 0.85450(12) 0.23009(10) 0.0191(3) Uani 1 1 d . . . . .
H48 H 0.894318 0.866507 0.280433 0.023 Uiso 1 1 calc R U . . .
C49 C 0.90721(15) 0.80234(12) 0.11503(10) 0.0186(3) Uani 1 1 d . . . . .
H49 H 0.865404 0.778579 0.089433 0.022 Uiso 1 1 calc R U . . .
C50 C 1.03314(16) 0.87067(13) 0.19449(11) 0.0213(3) Uani 1 1 d . . . . .
C51 C 1.10527(18) 0.90674(16) 0.23638(12) 0.0291(4) Uani 1 1 d . . . . .
C52 C 1.0493(2) 0.9162(3) 0.31941(15) 0.0531(8) Uani 1 1 d . . . . .
H52A H 1.096913 0.940309 0.342626 0.080 Uiso 1 1 calc R U . . .
H52B H 1.041896 0.854851 0.344368 0.080 Uiso 1 1 calc R U . . .
H52C H 0.973781 0.959524 0.323756 0.080 Uiso 1 1 calc R U . . .
C53 C 1.2264(2) 0.8366(2) 0.23154(16) 0.0426(6) Uani 1 1 d . . . . .
H53A H 1.272155 0.860004 0.256727 0.064 Uiso 1 1 calc R U . . .
H53B H 1.264478 0.831120 0.179368 0.064 Uiso 1 1 calc R U . . .
H53C H 1.217715 0.775101 0.255533 0.064 Uiso 1 1 calc R U . . .
C54 C 1.1222(2) 1.00470(18) 0.19785(17) 0.0447(6) Uani 1 1 d . . . . .
H54A H 1.047790 1.049164 0.199642 0.067 Uiso 1 1 calc R U . . .
H54B H 1.161962 0.998480 0.146030 0.067 Uiso 1 1 calc R U . . .
H54C H 1.167485 1.027485 0.223864 0.067 Uiso 1 1 calc R U . . .
C55 C 1.07524(16) 0.85305(13) 0.11849(11) 0.0220(3) Uani 1 1 d . . . . .
H55 H 1.147104 0.864178 0.094148 0.026 Uiso 1 1 calc R U . . .
C56 C 1.01413(16) 0.81950(13) 0.07765(10) 0.0195(3) Uani 1 1 d . . . . .
C57 C 1.06290(17) 0.80313(14) -0.00659(10) 0.0234(4) Uani 1 1 d D . . . .
C58A C 1.1827(3) 0.7293(2) -0.01548(17) 0.0386(7) Uani 0.780(4) 1 d D . P A 1
H58A H 1.236280 0.753760 0.001758 0.058 Uiso 0.780(4) 1 calc R U P A 1
H58B H 1.211841 0.717903 -0.067806 0.058 Uiso 0.780(4) 1 calc R U P A 1
H58C H 1.173883 0.670576 0.014112 0.058 Uiso 0.780(4) 1 calc R U P A 1
C59A C 1.0808(3) 0.8961(2) -0.05257(15) 0.0332(7) Uani 0.780(4) 1 d D . P A 1
H59A H 1.007432 0.942284 -0.049180 0.050 Uiso 0.780(4) 1 calc R U P A 1
H59B H 1.113755 0.884531 -0.104573 0.050 Uiso 0.780(4) 1 calc R U P A 1
H59C H 1.132608 0.919831 -0.032887 0.050 Uiso 0.780(4) 1 calc R U P A 1
C60A C 0.9848(3) 0.7647(2) -0.04130(14) 0.0296(6) Uani 0.780(4) 1 d D . P A 1
H60A H 0.972180 0.706260 -0.012872 0.044 Uiso 0.780(4) 1 calc R U P A 1
H60B H 1.021445 0.752926 -0.092828 0.044 Uiso 0.780(4) 1 calc R U P A 1
H60C H 0.911534 0.810742 -0.040036 0.044 Uiso 0.780(4) 1 calc R U P A 1
C58B C 1.0896(10) 0.6997(7) -0.0099(5) 0.035(2) Uani 0.220(4) 1 d D . P A 2
H58D H 1.147514 0.668376 0.019083 0.053 Uiso 0.220(4) 1 calc R U P A 2
H58E H 1.118435 0.685282 -0.061636 0.053 Uiso 0.220(4) 1 calc R U P A 2
H58F H 1.020397 0.677582 0.010586 0.053 Uiso 0.220(4) 1 calc R U P A 2
C59B C 1.1684(14) 0.8447(12) -0.0368(7) 0.060(4) Uani 0.220(4) 1 d D . P A 2
H59D H 1.146554 0.911611 -0.030176 0.090 Uiso 0.220(4) 1 calc R U P A 2
H59E H 1.196639 0.836062 -0.089639 0.090 Uiso 0.220(4) 1 calc R U P A 2
H59F H 1.228305 0.812743 -0.009543 0.090 Uiso 0.220(4) 1 calc R U P A 2
C60B C 0.9623(11) 0.8566(9) -0.0481(6) 0.046(3) Uani 0.220(4) 1 d D . P A 2
H60D H 0.892219 0.838327 -0.022323 0.069 Uiso 0.220(4) 1 calc R U P A 2
H60E H 0.982543 0.840190 -0.099354 0.069 Uiso 0.220(4) 1 calc R U P A 2
H60F H 0.950454 0.924254 -0.048141 0.069 Uiso 0.220(4) 1 calc R U P A 2
B1 B 0.1469(2) 0.27550(18) 0.24576(14) 0.0324(5) Uani 1 1 d D . . . .
F1A F 0.0745(6) 0.3289(3) 0.3034(2) 0.0589(15) Uani 0.672(18) 1 d D . P B 1
F2A F 0.0826(5) 0.2767(5) 0.1930(3) 0.0489(12) Uani 0.672(18) 1 d D . P B 1
F3A F 0.2356(5) 0.3179(4) 0.2103(5) 0.0628(16) Uani 0.672(18) 1 d D . P B 1
F4A F 0.1900(9) 0.1826(5) 0.2746(6) 0.0323(13) Uani 0.672(18) 1 d D . P B 1
F1B F 0.143(2) 0.3394(5) 0.2944(6) 0.080(5) Uani 0.328(18) 1 d D . P B 2
F2B F 0.0529(13) 0.2902(14) 0.2164(12) 0.083(5) Uani 0.328(18) 1 d D . P B 2
F3B F 0.2454(9) 0.2805(16) 0.1905(6) 0.081(5) Uani 0.328(18) 1 d D . P B 2
F4B F 0.169(2) 0.1868(11) 0.2881(11) 0.038(3) Uani 0.328(18) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 N1 1.9671(14) . ?
Pt01 N2 2.1794(15) . ?
Pt01 N3 2.0520(14) . ?
Pt01 C5 1.9848(17) . ?
O1 C1 1.368(2) . ?
O1 C30 1.430(2) . ?
O2 C28 1.420(2) . ?
O2 C29 1.420(2) . ?
O3 C26 1.418(2) . ?
O3 C27 1.430(2) . ?
O4 C24 1.416(2) . ?
O4 C25 1.427(2) . ?
O5 C22 1.363(2) . ?
O5 C23 1.432(3) . ?
N1 C7 1.359(2) . ?
N1 C11 1.350(2) . ?
N2 C12 1.366(2) . ?
N2 C16 1.354(2) . ?
N3 N4 1.3227(19) . ?
N3 C46 1.373(2) . ?
N4 N5 1.3408(19) . ?
N5 C44 1.439(2) . ?
N5 C45 1.349(2) . ?
C1 C2 1.395(3) . ?
C1 C3 1.395(2) . ?
C2 H2 0.9300 . ?
C2 C4 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C5 1.400(2) . ?
C4 H4 0.9300 . ?
C4 C6 1.398(3) . ?
C5 C6 1.416(2) . ?
C6 C7 1.457(3) . ?
C7 C8 1.399(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(2) . ?
C11 C12 1.473(3) . ?
C12 C13 1.390(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(3) . ?
C16 C17 1.474(3) . ?
C17 C18 1.392(3) . ?
C17 C19 1.396(3) . ?
C18 H18 0.9300 . ?
C18 C20 1.393(3) . ?
C19 H19 0.9300 . ?
C19 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C20 C22 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.501(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.494(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.494(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.517(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C34 1.536(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C34 1.521(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.533(3) . ?
C34 C35 1.526(3) . ?
C35 C36 1.392(3) . ?
C35 C43 1.391(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.395(3) . ?
C37 C38 1.532(3) . ?
C37 C42 1.404(2) . ?
C38 C39 1.541(3) . ?
C38 C40 1.532(3) . ?
C38 C41 1.523(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C44 1.382(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(2) . ?
C46 C47 1.470(2) . ?
C47 C48 1.390(2) . ?
C47 C49 1.403(2) . ?
C48 H48 0.9300 . ?
C48 C50 1.394(2) . ?
C49 H49 0.9300 . ?
C49 C56 1.392(2) . ?
C50 C51 1.533(3) . ?
C50 C55 1.398(3) . ?
C51 C52 1.517(3) . ?
C51 C53 1.546(3) . ?
C51 C54 1.541(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C56 1.394(3) . ?
C56 C57 1.541(2) . ?
C57 C58A 1.554(3) . ?
C57 C59A 1.525(3) . ?
C57 C60A 1.527(3) . ?
C57 C58B 1.467(9) . ?
C57 C59B 1.524(10) . ?
C57 C60B 1.563(11) . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C59A H59A 0.9600 . ?
C59A H59B 0.9600 . ?
C59A H59C 0.9600 . ?
C60A H60A 0.9600 . ?
C60A H60B 0.9600 . ?
C60A H60C 0.9600 . ?
C58B H58D 0.9600 . ?
C58B H58E 0.9600 . ?
C58B H58F 0.9600 . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
C60B H60D 0.9600 . ?
C60B H60E 0.9600 . ?
C60B H60F 0.9600 . ?
B1 F1A 1.389(4) . ?
B1 F2A 1.380(5) . ?
B1 F3A 1.375(5) . ?
B1 F4A 1.387(6) . ?
B1 F1B 1.369(8) . ?
B1 F2B 1.337(10) . ?
B1 F3B 1.384(8) . ?
B1 F4B 1.399(12) . ?

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 Pt01 N2 78.62(6) . . ?
N1 Pt01 N3 170.69(6) . . ?
N1 Pt01 C5 81.82(7) . . ?
N3 Pt01 N2 108.42(6) . . ?
C5 Pt01 N2 160.36(6) . . ?
C5 Pt01 N3 90.86(6) . . ?
C1 O1 C30 118.14(14) . . ?
C29 O2 C28 112.98(15) . . ?
C26 O3 C27 111.05(15) . . ?
C24 O4 C25 111.69(15) . . ?
C22 O5 C23 117.87(16) . . ?
C7 N1 Pt01 117.16(12) . . ?
C11 N1 Pt01 119.66(12) . . ?
C11 N1 C7 122.75(15) . . ?
C12 N2 Pt01 110.77(12) . . ?
C16 N2 Pt01 130.71(12) . . ?
C16 N2 C12 118.12(16) . . ?
N4 N3 Pt01 112.17(10) . . ?
N4 N3 C46 110.46(13) . . ?
C46 N3 Pt01 135.64(12) . . ?
N3 N4 N5 105.90(13) . . ?
N4 N5 C44 118.51(14) . . ?
N4 N5 C45 111.80(14) . . ?
C45 N5 C44 129.38(14) . . ?
O1 C1 C2 115.64(16) . . ?
O1 C1 C3 123.41(16) . . ?
C2 C1 C3 120.94(17) . . ?
C1 C2 H2 120.3 . . ?
C4 C2 C1 119.44(17) . . ?
C4 C2 H2 120.3 . . ?
C1 C3 H3 119.8 . . ?
C1 C3 C5 120.41(16) . . ?
C5 C3 H3 119.8 . . ?
C2 C4 H4 119.9 . . ?
C2 C4 C6 120.18(17) . . ?
C6 C4 H4 119.9 . . ?
C3 C5 Pt01 128.96(13) . . ?
C3 C5 C6 118.13(16) . . ?
C6 C5 Pt01 112.91(13) . . ?
C4 C6 C5 120.88(17) . . ?
C4 C6 C7 123.76(16) . . ?
C5 C6 C7 115.21(16) . . ?
N1 C7 C6 112.81(15) . . ?
N1 C7 C8 118.76(17) . . ?
C8 C7 C6 128.34(17) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.14(18) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.60(17) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.81(17) . . ?
C11 C10 H10 120.6 . . ?
N1 C11 C10 119.89(17) . . ?
N1 C11 C12 114.28(15) . . ?
C10 C11 C12 125.77(17) . . ?
N2 C12 C11 116.24(16) . . ?
N2 C12 C13 122.04(18) . . ?
C13 C12 C11 121.69(17) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.16(18) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.23(18) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.61(19) . . ?
C16 C15 H15 120.2 . . ?
N2 C16 C15 121.79(17) . . ?
N2 C16 C17 118.70(16) . . ?
C15 C16 C17 119.50(17) . . ?
C18 C17 C16 119.87(17) . . ?
C18 C17 C19 118.95(17) . . ?
C19 C17 C16 121.09(17) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C20 120.78(18) . . ?
C20 C18 H18 119.6 . . ?
C17 C19 H19 119.7 . . ?
C21 C19 C17 120.65(18) . . ?
C21 C19 H19 119.7 . . ?
C18 C20 H20 120.4 . . ?
C22 C20 C18 119.29(18) . . ?
C22 C20 H20 120.4 . . ?
C19 C21 H21 120.1 . . ?
C19 C21 C22 119.82(18) . . ?
C22 C21 H21 120.1 . . ?
O5 C22 C20 124.70(18) . . ?
O5 C22 C21 114.99(17) . . ?
C20 C22 C21 120.30(18) . . ?
O5 C23 H23A 110.4 . . ?
O5 C23 H23B 110.4 . . ?
O5 C23 C24 106.65(18) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
O4 C24 C23 107.52(16) . . ?
O4 C24 H24A 110.2 . . ?
O4 C24 H24B 110.2 . . ?
C23 C24 H24A 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
O4 C25 H25A 109.8 . . ?
O4 C25 H25B 109.8 . . ?
O4 C25 C26 109.24(16) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
O3 C26 C25 110.25(16) . . ?
O3 C26 H26A 109.6 . . ?
O3 C26 H26B 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
O3 C27 H27A 109.7 . . ?
O3 C27 H27B 109.7 . . ?
O3 C27 C28 110.05(16) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
O2 C28 C27 108.19(16) . . ?
O2 C28 H28A 110.1 . . ?
O2 C28 H28B 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
O2 C29 H29A 110.7 . . ?
O2 C29 H29B 110.7 . . ?
O2 C29 C30 105.29(16) . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
O1 C30 C29 112.57(16) . . ?
O1 C30 H30A 109.1 . . ?
O1 C30 H30B 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C31 H31A 109.5 . . ?
C34 C31 H31B 109.5 . . ?
C34 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C32 H32A 109.5 . . ?
C34 C32 H32B 109.5 . . ?
C34 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C32 C34 C31 108.3(2) . . ?
C32 C34 C33 110.2(2) . . ?
C32 C34 C35 109.75(18) . . ?
C33 C34 C31 107.3(2) . . ?
C35 C34 C31 112.54(16) . . ?
C35 C34 C33 108.77(17) . . ?
C36 C35 C34 120.39(16) . . ?
C43 C35 C34 121.96(17) . . ?
C43 C35 C36 117.65(16) . . ?
C35 C36 H36 118.3 . . ?
C35 C36 C37 123.41(17) . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C38 119.87(16) . . ?
C36 C37 C42 117.99(17) . . ?
C42 C37 C38 122.12(16) . . ?
C37 C38 C39 110.29(17) . . ?
C37 C38 C40 108.54(18) . . ?
C40 C38 C39 109.46(19) . . ?
C41 C38 C37 111.81(16) . . ?
C41 C38 C39 107.58(19) . . ?
C41 C38 C40 109.14(19) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42 120.7 . . ?
C44 C42 C37 118.52(16) . . ?
C44 C42 H42 120.7 . . ?
C35 C43 H43 120.3 . . ?
C44 C43 C35 119.48(17) . . ?
C44 C43 H43 120.3 . . ?
C42 C44 N5 120.00(15) . . ?
C42 C44 C43 122.94(16) . . ?
C43 C44 N5 117.06(15) . . ?
N5 C45 H45 127.3 . . ?
N5 C45 C46 105.41(14) . . ?
C46 C45 H45 127.3 . . ?
N3 C46 C45 106.43(14) . . ?
N3 C46 C47 126.79(15) . . ?
C45 C46 C47 126.78(15) . . ?
C48 C47 C46 122.61(15) . . ?
C48 C47 C49 120.12(16) . . ?
C49 C47 C46 117.26(15) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C50 120.58(16) . . ?
C50 C48 H48 119.7 . . ?
C47 C49 H49 119.7 . . ?
C56 C49 C47 120.54(16) . . ?
C56 C49 H49 119.7 . . ?
C48 C50 C51 121.83(17) . . ?
C48 C50 C55 117.99(17) . . ?
C55 C50 C51 120.18(17) . . ?
C50 C51 C53 109.51(18) . . ?
C50 C51 C54 109.22(18) . . ?
C52 C51 C50 112.83(18) . . ?
C52 C51 C53 108.0(2) . . ?
C52 C51 C54 109.0(2) . . ?
C54 C51 C53 108.17(19) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55 118.6 . . ?
C56 C55 C50 122.80(17) . . ?
C56 C55 H55 118.6 . . ?
C49 C56 C55 117.95(16) . . ?
C49 C56 C57 121.10(16) . . ?
C55 C56 C57 120.95(16) . . ?
C56 C57 C58A 109.64(18) . . ?
C56 C57 C60B 105.5(4) . . ?
C59A C57 C56 110.21(17) . . ?
C59A C57 C58A 108.0(2) . . ?
C59A C57 C60A 108.3(2) . . ?
C60A C57 C56 113.37(16) . . ?
C60A C57 C58A 107.2(2) . . ?
C58B C57 C56 105.8(4) . . ?
C58B C57 C59B 113.4(8) . . ?
C58B C57 C60B 111.3(7) . . ?
C59B C57 C56 110.0(5) . . ?
C59B C57 C60B 110.4(9) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
F2A B1 F1A 107.8(3) . . ?
F2A B1 F4A 110.5(7) . . ?
F3A B1 F1A 109.6(3) . . ?
F3A B1 F2A 107.5(4) . . ?
F3A B1 F4A 111.1(5) . . ?
F4A B1 F1A 110.3(4) . . ?
F1B B1 F3B 103.8(7) . . ?
F1B B1 F4B 104.1(11) . . ?
F2B B1 F1B 115.9(8) . . ?
F2B B1 F3B 112.1(9) . . ?
F2B B1 F4B 112.1(14) . . ?
F3B B1 F4B 108.0(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 N1 C7 C6 1.8(2) . . . . ?
Pt01 N1 C7 C8 -174.93(13) . . . . ?
Pt01 N1 C11 C10 172.84(13) . . . . ?
Pt01 N1 C11 C12 -4.5(2) . . . . ?
Pt01 N2 C12 C11 5.20(19) . . . . ?
Pt01 N2 C12 C13 -172.69(15) . . . . ?
Pt01 N2 C16 C15 169.87(14) . . . . ?
Pt01 N2 C16 C17 -10.0(2) . . . . ?
Pt01 N3 N4 N5 -167.30(10) . . . . ?
Pt01 N3 C46 C45 163.23(13) . . . . ?
Pt01 N3 C46 C47 -16.0(3) . . . . ?
Pt01 C5 C6 C4 179.12(14) . . . . ?
Pt01 C5 C6 C7 3.4(2) . . . . ?
O1 C1 C2 C4 179.86(16) . . . . ?
O1 C1 C3 C5 -179.67(16) . . . . ?
O2 C29 C30 O1 -167.95(15) . . . . ?
O3 C27 C28 O2 80.73(19) . . . . ?
O4 C25 C26 O3 -64.5(2) . . . . ?
O5 C23 C24 O4 75.5(2) . . . . ?
N1 C7 C8 C9 2.2(3) . . . . ?
N1 C11 C12 N2 -1.1(2) . . . . ?
N1 C11 C12 C13 176.84(17) . . . . ?
N2 C12 C13 C14 1.0(3) . . . . ?
N2 C16 C17 C18 120.17(19) . . . . ?
N2 C16 C17 C19 -63.2(2) . . . . ?
N3 N4 N5 C44 174.01(14) . . . . ?
N3 N4 N5 C45 -0.21(19) . . . . ?
N3 C46 C47 C48 26.7(3) . . . . ?
N3 C46 C47 C49 -154.47(17) . . . . ?
N4 N3 C46 C45 -0.05(19) . . . . ?
N4 N3 C46 C47 -179.24(16) . . . . ?
N4 N5 C44 C42 150.93(17) . . . . ?
N4 N5 C44 C43 -29.5(2) . . . . ?
N4 N5 C45 C46 0.18(19) . . . . ?
N5 C45 C46 N3 -0.07(18) . . . . ?
N5 C45 C46 C47 179.12(16) . . . . ?
C1 O1 C30 C29 82.4(2) . . . . ?
C1 C2 C4 C6 0.3(3) . . . . ?
C1 C3 C5 Pt01 -179.84(13) . . . . ?
C1 C3 C5 C6 -0.8(3) . . . . ?
C2 C1 C3 C5 1.4(3) . . . . ?
C2 C4 C6 C5 0.4(3) . . . . ?
C2 C4 C6 C7 175.73(17) . . . . ?
C3 C1 C2 C4 -1.1(3) . . . . ?
C3 C5 C6 C4 -0.1(3) . . . . ?
C3 C5 C6 C7 -175.84(16) . . . . ?
C4 C6 C7 N1 -179.00(17) . . . . ?
C4 C6 C7 C8 -2.6(3) . . . . ?
C5 C6 C7 N1 -3.4(2) . . . . ?
C5 C6 C7 C8 172.98(18) . . . . ?
C6 C7 C8 C9 -173.96(18) . . . . ?
C7 N1 C11 C10 0.7(3) . . . . ?
C7 N1 C11 C12 -176.63(15) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
C9 C10 C11 N1 1.6(3) . . . . ?
C9 C10 C11 C12 178.52(17) . . . . ?
C10 C11 C12 N2 -178.16(17) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 N1 C7 C6 174.17(16) . . . . ?
C11 N1 C7 C8 -2.6(3) . . . . ?
C11 C12 C13 C14 -176.75(18) . . . . ?
C12 N2 C16 C15 -2.1(3) . . . . ?
C12 N2 C16 C17 178.09(16) . . . . ?
C12 C13 C14 C15 -1.6(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 N2 1.5(3) . . . . ?
C14 C15 C16 C17 -178.62(18) . . . . ?
C15 C16 C17 C18 -59.7(2) . . . . ?
C15 C16 C17 C19 116.9(2) . . . . ?
C16 N2 C12 C11 178.68(15) . . . . ?
C16 N2 C12 C13 0.8(3) . . . . ?
C16 C17 C18 C20 -179.11(17) . . . . ?
C16 C17 C19 C21 -178.65(17) . . . . ?
C17 C18 C20 C22 -2.2(3) . . . . ?
C17 C19 C21 C22 -2.2(3) . . . . ?
C18 C17 C19 C21 -2.0(3) . . . . ?
C18 C20 C22 O5 178.83(17) . . . . ?
C18 C20 C22 C21 -2.1(3) . . . . ?
C19 C17 C18 C20 4.2(3) . . . . ?
C19 C21 C22 O5 -176.56(16) . . . . ?
C19 C21 C22 C20 4.3(3) . . . . ?
C22 O5 C23 C24 -157.66(16) . . . . ?
C23 O5 C22 C20 -16.0(3) . . . . ?
C23 O5 C22 C21 164.94(16) . . . . ?
C24 O4 C25 C26 -166.68(17) . . . . ?
C25 O4 C24 C23 -171.82(17) . . . . ?
C26 O3 C27 C28 -178.60(16) . . . . ?
C27 O3 C26 C25 -165.18(16) . . . . ?
C28 O2 C29 C30 -152.25(16) . . . . ?
C29 O2 C28 C27 170.23(16) . . . . ?
C30 O1 C1 C2 171.85(16) . . . . ?
C30 O1 C1 C3 -7.1(3) . . . . ?
C31 C34 C35 C36 177.0(2) . . . . ?
C31 C34 C35 C43 -2.3(3) . . . . ?
C32 C34 C35 C36 -62.3(3) . . . . ?
C32 C34 C35 C43 118.3(2) . . . . ?
C33 C34 C35 C36 58.3(3) . . . . ?
C33 C34 C35 C43 -121.1(2) . . . . ?
C34 C35 C36 C37 179.33(19) . . . . ?
C34 C35 C43 C44 179.95(18) . . . . ?
C35 C36 C37 C38 -179.94(19) . . . . ?
C35 C36 C37 C42 1.5(3) . . . . ?
C35 C43 C44 N5 -179.72(16) . . . . ?
C35 C43 C44 C42 -0.2(3) . . . . ?
C36 C35 C43 C44 0.6(3) . . . . ?
C36 C37 C38 C39 40.3(3) . . . . ?
C36 C37 C38 C40 -79.6(2) . . . . ?
C36 C37 C38 C41 160.0(2) . . . . ?
C36 C37 C42 C44 -1.0(3) . . . . ?
C37 C42 C44 N5 179.91(17) . . . . ?
C37 C42 C44 C43 0.4(3) . . . . ?
C38 C37 C42 C44 -179.51(18) . . . . ?
C42 C37 C38 C39 -141.2(2) . . . . ?
C42 C37 C38 C40 98.9(2) . . . . ?
C42 C37 C38 C41 -21.6(3) . . . . ?
C43 C35 C36 C37 -1.3(3) . . . . ?
C44 N5 C45 C46 -173.25(16) . . . . ?
C45 N5 C44 C42 -36.0(3) . . . . ?
C45 N5 C44 C43 143.52(18) . . . . ?
C45 C46 C47 C48 -152.36(18) . . . . ?
C45 C46 C47 C49 26.5(3) . . . . ?
C46 N3 N4 N5 0.16(18) . . . . ?
C46 C47 C48 C50 178.77(17) . . . . ?
C46 C47 C49 C56 179.97(16) . . . . ?
C47 C48 C50 C51 -179.15(18) . . . . ?
C47 C48 C50 C55 0.9(3) . . . . ?
C47 C49 C56 C55 1.4(3) . . . . ?
C47 C49 C56 C57 -177.83(16) . . . . ?
C48 C47 C49 C56 -1.1(3) . . . . ?
C48 C50 C51 C52 3.5(3) . . . . ?
C48 C50 C51 C53 123.8(2) . . . . ?
C48 C50 C51 C54 -117.9(2) . . . . ?
C48 C50 C55 C56 -0.6(3) . . . . ?
C49 C47 C48 C50 -0.1(3) . . . . ?
C49 C56 C57 C58A -121.4(2) . . . . ?
C49 C56 C57 C59A 119.9(2) . . . . ?
C49 C56 C57 C60A -1.7(3) . . . . ?
C49 C56 C57 C58B -67.9(5) . . . . ?
C49 C56 C57 C59B 169.3(8) . . . . ?
C49 C56 C57 C60B 50.2(5) . . . . ?
C50 C55 C56 C49 -0.6(3) . . . . ?
C50 C55 C56 C57 178.68(18) . . . . ?
C51 C50 C55 C56 179.46(18) . . . . ?
C55 C50 C51 C52 -176.6(2) . . . . ?
C55 C50 C51 C53 -56.2(3) . . . . ?
C55 C50 C51 C54 62.1(3) . . . . ?
C55 C56 C57 C58A 59.3(3) . . . . ?
C55 C56 C57 C59A -59.4(3) . . . . ?
C55 C56 C57 C60A 179.0(2) . . . . ?
C55 C56 C57 C58B 112.9(5) . . . . ?
C55 C56 C57 C59B -9.9(8) . . . . ?
C55 C56 C57 C60B -129.0(5) . . . . ?

_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 0.000 0.000 0.500 443.4 81.1 '2 Ether'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id Pt(I)BF4
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.496
_oxdiff_exptl_absorpt_empirical_full_min 0.752
####################################################################### 
# 
# 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_20180519zz1
_database_code_depnum_ccdc_archive 'CCDC 1961264'
loop_
_audit_author_name
_audit_author_address
'Zhi-Hui Zhang'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H77 Ag N7 O5 Pt, 5(F3 Sb0.5)'
_chemical_formula_sum            'C67 H77 Ag F15 N7 O5 Pt Sb2.50'
_chemical_formula_weight         1952.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt C60 H N O Ag'
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'
Ag Ag -0.8971 1.1015 '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'
Sb Sb -0.5866 1.5461 '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                   13.0371(5)
_cell_length_b                   18.3984(8)
_cell_length_c                   18.4639(8)
_cell_angle_alpha                88.810(3)
_cell_angle_beta                 89.789(3)
_cell_angle_gamma                83.438(3)
_cell_volume                     4398.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4120
_cell_measurement_theta_min      1.9200
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1911
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85505
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.116
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00  29.00   0.50   10.00    --   -7.70 -70.00 -60.00  252
  2  ω    -97.00  26.00   0.50   10.00    --   -7.70 -57.00 120.00  246
  3  ω    -75.00  82.00   0.50   10.00    --   -7.70  19.00 -30.00  314
  4  ω    -75.00  82.00   0.50   10.00    --   -7.70  19.00 150.00  314
  5  ω    -41.00 -16.00   0.50   10.00    --   -7.70  57.00  30.00   50
  6  ω    -44.00  82.00   0.50   10.00    --   -7.70  70.00-150.00  252
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  Ros_HyPix
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0411462000
_diffrn_orient_matrix_UB_12      0.0164259000
_diffrn_orient_matrix_UB_13      0.0215037000
_diffrn_orient_matrix_UB_21      -0.0133337000
_diffrn_orient_matrix_UB_22      0.0263102000
_diffrn_orient_matrix_UB_23      -0.0280148000
_diffrn_orient_matrix_UB_31      -0.0335918000
_diffrn_orient_matrix_UB_32      -0.0233351000
_diffrn_orient_matrix_UB_33      -0.0151398000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12452
_reflns_number_total             15515
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_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         6.968
_refine_diff_density_min         -2.474
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         15515
_refine_ls_number_restraints     1177
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0651
_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)+(0.0944P)²+27.3760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1722
_refine_special_details          ?
_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
2. Restrained distances
 O01H-C4 \\sim O01H-C4A
 with sigma of 0.02
 O01Z-C7 \\sim O01Z-C7A
 with sigma of 0.02
 C4-C7 \\sim C4A-C7A
 with sigma of 0.02
 O01H-C7 \\sim O01H-C7A
 with sigma of 0.04
 O01Z-C4 \\sim O01Z-C4A
 with sigma of 0.04
 O00Z-C16 \\sim O00Z-C16A
 with sigma of 0.02
 O01H-C19 \\sim O01H-C19A
 with sigma of 0.02
 C16-C19 \\sim C16A-C19A
 with sigma of 0.02
 O00Z-C19 \\sim O00Z-C19A
 with sigma of 0.04
 O01H-C16 \\sim O01H-C16A
 with sigma of 0.04
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 C16, C19, O01H, C4, C7, O01Z, C02O
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=1-FVAR(1)
 Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(C7)=Sof(H7a)=Sof(H7b)=FVAR(1)
 Sof(C19A)=Sof(H19c)=Sof(H19d)=Sof(C16A)=Sof(H16c)=Sof(H16d)=1-FVAR(2)
 Sof(C16)=Sof(H16a)=Sof(H16b)=Sof(C19)=Sof(H19a)=Sof(H19b)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C027(H02m,H02n), C029(H02o,H02p), C02A(H02q,H02r), C16(H16a,H16b), C19(H19a,
 H19b), C4(H4a,H4b), C7(H7a,H7b), C4A(H4Aa,H4Ab), C7A(H7Aa,H7Ab), C19A(H19c,
 H19d), C16A(H16c,H16d)
6.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00W(H00W), C00Y(H00Y), C013(H013), C014(H014),
 C015(H015), C016(H016), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C),
 C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O), C01U(H01U),
 C01V(H01V), C026(H026), C02O(H1aa), C0AA(H0Ab), C2AA(H2AA), C6(H6)
6.c Idealised Me refined as rotating group:
 C01N(H01d,H01e,H01f), C01Q(H01g,H01h,H01j), C020(H02a,H02b,H02c), C022(H02d,
 H02e,H02f), C024(H02g,H02h,H02i), C025(H02j,H02k,H02l), C02C(H02s,H02t,H02u),
 C02D(H02v,H02w,H02x), C02G(H02y,H,Ha), C02I(H02z,Hb,Hc), C02J(H02,Hd,He),
 C02N(H0aa,Hf,Hg), C5(H5a,H5b,H5c)
;
_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
Pt01 Pt 0.40038(2) 0.63772(2) 0.54182(2) 0.02703(11) Uani 1 1 d . U . . .
Sb02 Sb 1.000000 0.500000 0.500000 0.03125(19) Uani 1 2 d S TU P . .
Ag03 Ag 0.55441(5) 0.72509(4) 0.58324(5) 0.0441(2) Uani 1 1 d . U . . .
Sb04 Sb 0.97223(6) 0.91183(4) 0.27446(4) 0.0575(2) Uani 1 1 d . U . . .
Sb05 Sb 0.55685(10) 0.67237(7) 1.11696(5) 0.0982(4) Uani 1 1 d . U . . .
F006 F 1.0578(4) 0.5711(3) 0.4448(3) 0.0438(12) Uani 1 1 d . U . . .
F007 F 0.9286(4) 0.5726(3) 0.5543(3) 0.0504(14) Uani 1 1 d . U . . .
F008 F 1.1104(4) 0.4967(3) 0.5645(3) 0.0471(13) Uani 1 1 d . U . . .
N009 N 0.4182(5) 0.8042(3) 0.6186(4) 0.0272(13) Uani 1 1 d . U . . .
N00A N 0.3275(5) 0.6610(4) 0.6369(4) 0.0289(13) Uani 1 1 d . U . . .
N00B N 0.4835(5) 0.6056(3) 0.4580(4) 0.0287(12) Uani 1 1 d . U . . .
N00C N 0.2916(5) 0.6048(3) 0.6679(3) 0.0249(12) Uani 1 1 d . U . . .
N00D N 0.2960(5) 0.6751(3) 0.4543(4) 0.0284(12) Uani 1 1 d . U . . .
O00E O 0.6479(5) 0.5362(4) 0.7674(4) 0.0591(18) Uani 1 1 d . U . . .
N00F N 0.2575(5) 0.6277(4) 0.7321(4) 0.0300(13) Uani 1 1 d . U . . .
N00G N 0.7146(5) 0.7220(4) 0.5502(5) 0.0418(18) Uani 1 1 d . U . . .
O00H O 0.0139(5) 0.7784(4) 0.7209(4) 0.0500(16) Uani 1 1 d . U . . .
C00I C 0.5779(7) 0.5700(4) 0.4710(5) 0.0366(16) Uani 1 1 d . U . . .
C00J C 0.3169(5) 0.7196(4) 0.6807(4) 0.0266(14) Uani 1 1 d . U . . .
C00K C 0.4383(6) 0.8734(4) 0.6042(5) 0.0320(16) Uani 1 1 d . U . . .
C00L C 0.1282(6) 0.8066(4) 0.5441(5) 0.0323(16) Uani 1 1 d . U . . .
H00L H 0.144323 0.843655 0.512464 0.039 Uiso 1 1 calc R . . . .
C00M C 0.2045(6) 0.7163(4) 0.4565(5) 0.0320(15) Uani 1 1 d . U . . .
C00N C 0.0797(7) 0.8252(5) 0.6075(5) 0.0373(18) Uani 1 1 d . U . . .
H00N H 0.063867 0.874143 0.619248 0.045 Uiso 1 1 calc R . . . .
C00O C 0.3411(6) 0.6583(4) 0.3891(5) 0.0316(15) Uani 1 1 d . U . . .
C00P C 0.5206(6) 0.8825(4) 0.5506(5) 0.0289(15) Uani 1 1 d . U . . .
F00U F 0.9498(8) 0.9965(4) 0.3288(5) 0.099(3) Uani 1 1 d . U . . .
C00V C 0.1546(6) 0.7340(4) 0.5247(5) 0.0292(15) Uani 1 1 d . U . . .
C00W C 0.6409(7) 0.5495(5) 0.4117(5) 0.0378(17) Uani 1 1 d . U . . .
H00W H 0.707655 0.526773 0.418723 0.045 Uiso 1 1 calc R . . . .
C00X C 0.2144(6) 0.5776(4) 0.7816(4) 0.0311(16) Uani 1 1 d . U . . .
C00Y C 0.6031(7) 0.5634(5) 0.3437(5) 0.0395(18) Uani 1 1 d . U . . .
H00Y H 0.644399 0.550355 0.303852 0.047 Uiso 1 1 calc R . . . .
O00Z O 0.1259(7) 0.8286(4) 0.8391(4) 0.069(2) Uani 1 1 d D U . . .
C010 C 0.7698(6) 0.9706(5) 0.5437(5) 0.0367(17) Uani 1 1 d . U . . .
C011 C 0.4444(6) 0.6190(4) 0.3912(5) 0.0333(16) Uani 1 1 d . U . . .
C012 C 0.3432(6) 0.7930(4) 0.6654(4) 0.0290(15) Uani 1 1 d . U . . .
C013 C 0.2701(6) 0.6973(5) 0.7424(5) 0.0330(16) Uani 1 1 d . U . . .
H013 H 0.251125 0.725012 0.782845 0.040 Uiso 1 1 calc R . . . .
C014 C 0.5034(7) 0.5968(4) 0.3334(5) 0.0362(17) Uani 1 1 d . U . . .
H014 H 0.476945 0.604012 0.286818 0.043 Uiso 1 1 calc R . . . .
C015 C 0.1563(7) 0.7407(5) 0.3908(5) 0.0377(18) Uani 1 1 d . U . . .
H015 H 0.093755 0.770562 0.391736 0.045 Uiso 1 1 calc R . . . .
C016 C 0.6012(6) 0.9218(4) 0.5687(5) 0.0294(16) Uani 1 1 d . U . . .
H016 H 0.602682 0.942504 0.614194 0.035 Uiso 1 1 calc R . . . .
C018 C 0.1248(6) 0.6795(4) 0.5711(5) 0.0318(16) Uani 1 1 d . U . . .
H018 H 0.139766 0.630661 0.558984 0.038 Uiso 1 1 calc R . . . .
C01A C 0.1657(6) 0.5225(4) 0.7549(5) 0.0309(16) Uani 1 1 d . U . . .
H01A H 0.157437 0.518521 0.705180 0.037 Uiso 1 1 calc R . . . .
C01B C 0.0744(6) 0.6970(5) 0.6336(5) 0.0352(17) Uani 1 1 d . U . . .
H01B H 0.052943 0.660041 0.663082 0.042 Uiso 1 1 calc R . . . .
C01C C 0.2930(7) 0.6791(5) 0.3251(5) 0.0404(18) Uani 1 1 d . U . . .
H01C H 0.323320 0.664818 0.281199 0.049 Uiso 1 1 calc R . . . .
C01D C 0.6789(6) 0.9304(4) 0.5196(5) 0.0320(16) Uani 1 1 d . U . . .
C01E C 0.1283(7) 0.4720(5) 0.8022(5) 0.0375(18) Uani 1 1 d . U . . .
C01F C 0.5915(6) 0.8610(4) 0.4322(5) 0.0339(16) Uani 1 1 d . U . . .
F01G F 0.9349(8) 0.8539(5) 0.3493(5) 0.108(3) Uani 1 1 d . U . . .
O01H O 0.3228(8) 0.7624(6) 0.8864(5) 0.092(3) Uani 1 1 d D U . . .
C01I C 0.3895(6) 0.9307(5) 0.6393(5) 0.0371(18) Uani 1 1 d . U . . .
H01I H 0.406609 0.977592 0.629311 0.045 Uiso 1 1 calc R . . . .
C01J C 0.0540(6) 0.7700(5) 0.6545(5) 0.0356(17) Uani 1 1 d . U . . .
C01K C 0.5177(6) 0.8525(4) 0.4829(5) 0.0305(16) Uani 1 1 d . U . . .
H01K H 0.463877 0.825613 0.471641 0.037 Uiso 1 1 calc R . . . .
C01L C 0.6747(6) 0.8998(4) 0.4529(5) 0.0328(16) Uani 1 1 d . U . . .
H01L H 0.727985 0.904471 0.420093 0.039 Uiso 1 1 calc R . . . .
C01M C 0.1996(7) 0.7214(5) 0.3266(5) 0.044(2) Uani 1 1 d . U . . .
H01M H 0.166189 0.736710 0.283556 0.053 Uiso 1 1 calc R . . . .
C01N C 0.8846(7) 0.7338(6) 0.4843(6) 0.047(2) Uani 1 1 d . U . . .
H01D H 0.878279 0.779041 0.456938 0.070 Uiso 1 1 calc GR . . . .
H01E H 0.901458 0.693768 0.452182 0.070 Uiso 1 1 calc GR . . . .
H01F H 0.938327 0.734071 0.519664 0.070 Uiso 1 1 calc GR . . . .
C01O C 0.2294(7) 0.5849(6) 0.8545(5) 0.047(2) Uani 1 1 d . U . . .
H01O H 0.264247 0.622805 0.870782 0.056 Uiso 1 1 calc R . . . .
C01P C 0.7883(6) 0.7255(4) 0.5203(6) 0.039(2) Uani 1 1 d . U . . .
C01Q C 0.8487(7) 0.9766(5) 0.4852(6) 0.049(2) Uani 1 1 d . U . . .
H01G H 0.865300 0.929799 0.463442 0.073 Uiso 1 1 calc GR . . . .
H01H H 0.909927 0.992130 0.505772 0.073 Uiso 1 1 calc GR . . . .
H01J H 0.821363 1.011722 0.449061 0.073 Uiso 1 1 calc GR . . . .
F01R F 1.0119(9) 0.9697(5) 0.1981(5) 0.125(3) Uani 1 1 d . U . . .
C01T C 0.5876(7) 0.8293(5) 0.3571(5) 0.0408(18) Uani 1 1 d . U . . .
C01U C 0.3145(7) 0.9207(5) 0.6897(5) 0.044(2) Uani 1 1 d . U . . .
H01U H 0.281066 0.959800 0.714862 0.053 Uiso 1 1 calc R . . . .
C01V C 0.2909(7) 0.8506(5) 0.7017(5) 0.0397(19) Uani 1 1 d . U . . .
H01V H 0.239169 0.841960 0.734487 0.048 Uiso 1 1 calc R . . . .
C01W C 0.0736(8) 0.4104(5) 0.7726(5) 0.0430(19) Uani 1 1 d . U . . .
F01X F 0.6165(8) 0.5927(7) 1.1743(5) 0.136(4) Uani 1 1 d . U . . .
F01Y F 1.0009(10) 0.8304(5) 0.2213(6) 0.134(3) Uani 1 1 d . U . . .
O01Z O 0.4899(8) 0.6559(6) 0.8300(6) 0.102(3) Uani 1 1 d D U . . .
C020 C 0.7291(7) 1.0472(5) 0.5664(6) 0.042(2) Uani 1 1 d . U . . .
H02A H 0.700163 1.074733 0.525112 0.063 Uiso 1 1 calc GR . . . .
H02B H 0.784536 1.070922 0.585774 0.063 Uiso 1 1 calc GR . . . .
H02C H 0.676660 1.044549 0.602708 0.063 Uiso 1 1 calc GR . . . .
F021 F 0.4398(9) 0.6716(9) 1.1716(6) 0.173(5) Uani 1 1 d . U . . .
C022 C 0.1354(9) 0.3722(5) 0.7136(6) 0.053(2) Uani 1 1 d . U . . .
H02D H 0.139361 0.405279 0.673004 0.079 Uiso 1 1 calc GR . . . .
H02E H 0.102917 0.330670 0.698827 0.079 Uiso 1 1 calc GR . . . .
H02F H 0.203769 0.356161 0.730901 0.079 Uiso 1 1 calc GR . . . .
C023 C 0.1937(8) 0.5372(6) 0.9031(5) 0.048(2) Uani 1 1 d . U . . .
C024 C -0.0300(8) 0.4430(6) 0.7404(7) 0.060(3) Uani 1 1 d . U . . .
H02G H -0.071856 0.467186 0.777548 0.090 Uiso 1 1 calc GR . . . .
H02H H -0.064806 0.404643 0.720749 0.090 Uiso 1 1 calc GR . . . .
H02I H -0.018130 0.477723 0.702567 0.090 Uiso 1 1 calc GR . . . .
C025 C 0.8209(8) 0.9299(5) 0.6096(6) 0.051(2) Uani 1 1 d . U . . .
H02J H 0.771912 0.930300 0.648589 0.077 Uiso 1 1 calc GR . . . .
H02K H 0.878980 0.953700 0.624426 0.077 Uiso 1 1 calc GR . . . .
H02L H 0.843807 0.880312 0.597193 0.077 Uiso 1 1 calc GR . . . .
C026 C 0.1440(8) 0.4811(6) 0.8759(5) 0.046(2) Uani 1 1 d . U . . .
H026 H 0.119946 0.447693 0.908501 0.056 Uiso 1 1 calc R . . . .
C027 C 0.5638(10) 0.5327(8) 0.8161(6) 0.072(3) Uani 1 1 d . U . . .
H02M H 0.577043 0.488971 0.846456 0.086 Uiso 1 1 calc R . . . .
H02N H 0.501626 0.528679 0.788509 0.086 Uiso 1 1 calc R . . . .
F028 F 1.1078(7) 0.8979(6) 0.3032(7) 0.131(3) Uani 1 1 d . U . . .
C029 C -0.0004(11) 0.8503(7) 0.7519(6) 0.067(3) Uani 1 1 d . U . . .
H02O H -0.069900 0.873336 0.742623 0.080 Uiso 1 1 calc R . . . .
H02P H 0.048026 0.880919 0.730550 0.080 Uiso 1 1 calc R . . . .
C02A C 0.0175(9) 0.8414(6) 0.8302(6) 0.057(2) Uani 1 1 d . U . . .
H02Q H -0.010211 0.885251 0.855178 0.069 Uiso 1 1 calc R . . . .
H02R H -0.015377 0.800374 0.849455 0.069 Uiso 1 1 calc R . . . .
C02B C 0.2055(11) 0.5478(8) 0.9850(6) 0.075(3) Uani 1 1 d . U . . .
C02C C 0.5902(13) 0.8886(7) 0.2993(6) 0.079(4) Uani 1 1 d . U . . .
H02S H 0.542229 0.930027 0.311612 0.118 Uiso 1 1 calc GR . . . .
H02T H 0.571577 0.870252 0.253484 0.118 Uiso 1 1 calc GR . . . .
H02U H 0.658571 0.903081 0.296251 0.118 Uiso 1 1 calc GR . . . .
C02D C 0.4874(9) 0.7977(8) 0.3434(7) 0.073(3) Uani 1 1 d . U . . .
H02V H 0.484558 0.754759 0.373489 0.110 Uiso 1 1 calc GR . . . .
H02W H 0.483915 0.784914 0.293436 0.110 Uiso 1 1 calc GR . . . .
H02X H 0.430285 0.833334 0.354744 0.110 Uiso 1 1 calc GR . . . .
F02E F 0.5140(10) 0.6053(7) 1.0555(5) 0.143(4) Uani 1 1 d . U . . .
F02F F 0.8403(8) 0.9292(6) 0.2440(8) 0.157(4) Uani 1 1 d . U . . .
C02G C 0.0548(12) 0.3542(7) 0.8309(6) 0.076(4) Uani 1 1 d . U . . .
H02Y H 0.119847 0.330177 0.847803 0.114 Uiso 1 1 calc GR . . . .
H H 0.014625 0.318754 0.811347 0.114 Uiso 1 1 calc GR . . . .
HA H 0.018214 0.378215 0.870598 0.114 Uiso 1 1 calc GR . . . .
C02I C 0.6741(11) 0.7689(8) 0.3485(8) 0.088(4) Uani 1 1 d . U . . .
H02Z H 0.738764 0.787344 0.357418 0.132 Uiso 1 1 calc GR . . . .
HB H 0.673621 0.750781 0.300176 0.132 Uiso 1 1 calc GR . . . .
HC H 0.665231 0.729949 0.382573 0.132 Uiso 1 1 calc GR . . . .
C02J C 0.3158(15) 0.5569(16) 0.9999(8) 0.167(9) Uani 1 1 d . U . . .
H02 H 0.359009 0.513787 0.985746 0.251 Uiso 1 1 calc GR . . . .
HD H 0.324420 0.564440 1.050722 0.251 Uiso 1 1 calc GR . . . .
HE H 0.334803 0.598492 0.972871 0.251 Uiso 1 1 calc GR . . . .
F02K F 0.6751(11) 0.6695(8) 1.0622(7) 0.164(4) Uani 1 1 d . U . . .
F02L F 0.5003(15) 0.7480(8) 1.0646(7) 0.202(6) Uani 1 1 d . U . . .
C02N C 0.1747(18) 0.4860(10) 1.0285(7) 0.132(7) Uani 1 1 d . U . . .
H0AA H 0.101504 0.484845 1.024439 0.198 Uiso 1 1 calc GR . . . .
HF H 0.192275 0.491874 1.078367 0.198 Uiso 1 1 calc GR . . . .
HG H 0.210125 0.441081 1.011289 0.198 Uiso 1 1 calc GR . . . .
C02O C 0.5466(13) 0.5958(10) 0.8619(9) 0.105(5) Uani 1 1 d . U . . .
H1AA H 0.571663 0.595903 0.909012 0.126 Uiso 1 1 calc R . . . .
F10 F 0.6056(17) 0.7304(10) 1.1782(7) 0.231(6) Uani 1 1 d . U . . .
C16 C 0.1552(16) 0.8159(15) 0.9130(9) 0.109(8) Uani 0.85(3) 1 d D U . A 1
H16A H 0.142850 0.767044 0.928730 0.131 Uiso 0.85(3) 1 calc R . . A 1
H16B H 0.115953 0.851083 0.943703 0.131 Uiso 0.85(3) 1 calc R . . A 1
C19 C 0.2704(16) 0.8244(14) 0.9169(14) 0.130(8) Uani 0.85(3) 1 d D U . A 1
H19A H 0.285129 0.868050 0.890306 0.156 Uiso 0.85(3) 1 calc R . . A 1
H19B H 0.291387 0.828472 0.966903 0.156 Uiso 0.85(3) 1 calc R . . A 1
C5 C 0.145(2) 0.6198(11) 1.0053(9) 0.159(8) Uani 1 1 d . U . . .
H5A H 0.152289 0.655644 0.967653 0.239 Uiso 1 1 calc GR . . . .
H5B H 0.171658 0.636056 1.049874 0.239 Uiso 1 1 calc GR . . . .
H5C H 0.073712 0.613209 1.011251 0.239 Uiso 1 1 calc GR . . . .
C4 C 0.4321(17) 0.768(2) 0.876(3) 0.112(9) Uani 0.45(3) 1 d D U . A 1
H4A H 0.444014 0.781669 0.826232 0.135 Uiso 0.45(3) 1 calc R . . A 1
H4B H 0.452011 0.806268 0.906545 0.135 Uiso 0.45(3) 1 calc R . . A 1
C7 C 0.497(3) 0.7006(19) 0.8935(18) 0.110(7) Uani 0.45(3) 1 d D U . A 1
H7A H 0.471647 0.676779 0.936325 0.132 Uiso 0.45(3) 1 calc R . . A 1
H7B H 0.567520 0.709934 0.901837 0.132 Uiso 0.45(3) 1 calc R . . A 1
C2 C 0.6021(6) 0.5623(4) 0.5476(5) 0.0301(14) Uani 1 1 d . U . . .
C0AA C 0.6938(6) 0.5263(4) 0.5756(5) 0.0382(17) Uani 1 1 d . U . . .
H0AB H 0.745695 0.506868 0.544585 0.046 Uiso 1 1 calc R . . . .
C2AA C 0.5389(6) 0.5852(5) 0.6682(5) 0.0363(17) Uani 1 1 d . U . . .
H2AA H 0.488690 0.605396 0.700170 0.044 Uiso 1 1 calc R . . . .
C6 C 0.7070(7) 0.5198(5) 0.6491(6) 0.0423(18) Uani 1 1 d . U . . .
H6 H 0.768205 0.496047 0.667867 0.051 Uiso 1 1 calc R . . . .
C1AA C 0.6317(7) 0.5476(5) 0.6944(5) 0.0402(18) Uani 1 1 d . U . . .
C3A C 0.5237(5) 0.5916(4) 0.5948(5) 0.0268(14) Uani 1 1 d . U . . .
C4A C 0.4322(16) 0.754(2) 0.900(2) 0.116(14) Uani 0.55(3) 1 d D U . A 2
H4AA H 0.447210 0.716336 0.937424 0.140 Uiso 0.55(3) 1 calc R . . A 2
H4AB H 0.451285 0.799266 0.918479 0.140 Uiso 0.55(3) 1 calc R . . A 2
C7A C 0.4957(19) 0.7339(13) 0.8373(17) 0.108(8) Uani 0.55(3) 1 d D U . A 2
H7AA H 0.566407 0.743635 0.845158 0.129 Uiso 0.55(3) 1 calc R . . A 2
H7AB H 0.469073 0.760944 0.794446 0.129 Uiso 0.55(3) 1 calc R . . A 2
C19A C 0.241(4) 0.781(4) 0.933(2) 0.10(2) Uani 0.15(3) 1 d D U . A 2
H19C H 0.266749 0.790700 0.980774 0.120 Uiso 0.15(3) 1 calc R . . A 2
H19D H 0.199585 0.740160 0.938115 0.120 Uiso 0.15(3) 1 calc R . . A 2
C16A C 0.175(3) 0.848(3) 0.903(2) 0.060(12) Uani 0.15(3) 1 d D U . A 2
H16C H 0.123744 0.866090 0.938381 0.072 Uiso 0.15(3) 1 calc R . . A 2
H16D H 0.218195 0.886513 0.892040 0.072 Uiso 0.15(3) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Ag03 2.8288(7) . ?
Pt01 N00A 2.023(7) . ?
Pt01 N00B 1.949(6) . ?
Pt01 N00D 2.167(7) . ?
Pt01 C3A 1.981(7) . ?
Sb02 F006 1.865(5) 2_766 ?
Sb02 F006 1.865(5) . ?
Sb02 F007 1.849(5) 2_766 ?
Sb02 F007 1.849(5) . ?
Sb02 F008 1.866(5) . ?
Sb02 F008 1.866(5) 2_766 ?
Ag03 N009 2.267(6) . ?
Ag03 N00G 2.169(7) . ?
Ag03 C3A 2.537(7) . ?
Sb04 F00U 1.865(8) . ?
Sb04 F01G 1.826(8) . ?
Sb04 F01R 1.857(9) . ?
Sb04 F01Y 1.811(9) . ?
Sb04 F028 1.836(9) . ?
Sb04 F02F 1.803(9) . ?
Sb05 F01X 1.886(11) . ?
Sb05 F021 1.827(11) . ?
Sb05 F02E 1.829(10) . ?
Sb05 F02K 1.836(11) . ?
Sb05 F02L 1.768(13) . ?
Sb05 F10 1.742(12) . ?
N009 C00K 1.350(10) . ?
N009 C012 1.333(10) . ?
N00A N00C 1.304(9) . ?
N00A C00J 1.355(10) . ?
N00B C00I 1.346(11) . ?
N00B C011 1.345(11) . ?
N00C N00F 1.326(9) . ?
N00D C00M 1.338(10) . ?
N00D C00O 1.363(11) . ?
O00E C027 1.421(14) . ?
O00E C1AA 1.374(12) . ?
N00F C00X 1.442(10) . ?
N00F C013 1.327(10) . ?
N00G C01P 1.114(11) . ?
O00H C01J 1.336(11) . ?
O00H C029 1.444(13) . ?
C00I C00W 1.397(12) . ?
C00I C2 1.451(13) . ?
C00J C012 1.452(11) . ?
C00J C013 1.367(11) . ?
C00K C00P 1.478(11) . ?
C00K C01I 1.345(12) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.360(12) . ?
C00L C00V 1.394(11) . ?
C00M C00V 1.441(12) . ?
C00M C015 1.410(12) . ?
C00N H00N 0.9300 . ?
C00N C01J 1.392(12) . ?
C00O C011 1.454(12) . ?
C00O C01C 1.367(12) . ?
C00P C016 1.388(11) . ?
C00P C01K 1.380(12) . ?
C00V C018 1.393(11) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.359(13) . ?
C00X C01A 1.359(12) . ?
C00X C01O 1.372(12) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.384(13) . ?
O00Z C02A 1.416(14) . ?
O00Z C16 1.425(18) . ?
O00Z C16A 1.42(3) . ?
C010 C01D 1.539(11) . ?
C010 C01Q 1.499(13) . ?
C010 C020 1.515(12) . ?
C010 C025 1.530(13) . ?
C011 C014 1.355(12) . ?
C012 C01V 1.378(12) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01M 1.348(13) . ?
C016 H016 0.9300 . ?
C016 C01D 1.378(12) . ?
C018 H018 0.9300 . ?
C018 C01B 1.352(12) . ?
C01A H01A 0.9300 . ?
C01A C01E 1.389(11) . ?
C01B H01B 0.9300 . ?
C01B C01J 1.401(12) . ?
C01C H01C 0.9300 . ?
C01C C01M 1.369(13) . ?
C01D C01L 1.369(12) . ?
C01E C01W 1.518(13) . ?
C01E C026 1.393(13) . ?
C01F C01K 1.359(12) . ?
C01F C01L 1.423(11) . ?
C01F C01T 1.518(13) . ?
O01H C19 1.39(2) . ?
O01H C4 1.45(2) . ?
O01H C4A 1.44(2) . ?
O01H C19A 1.39(3) . ?
C01I H01I 0.9300 . ?
C01I C01U 1.372(13) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01D 0.9600 . ?
C01N H01E 0.9600 . ?
C01N H01F 0.9600 . ?
C01N C01P 1.441(12) . ?
C01O H01O 0.9300 . ?
C01O C023 1.360(13) . ?
C01Q H01G 0.9600 . ?
C01Q H01H 0.9600 . ?
C01Q H01J 0.9600 . ?
C01T C02C 1.512(15) . ?
C01T C02D 1.513(14) . ?
C01T C02I 1.501(15) . ?
C01U H01U 0.9300 . ?
C01U C01V 1.372(12) . ?
C01V H01V 0.9300 . ?
C01W C022 1.493(14) . ?
C01W C024 1.531(14) . ?
C01W C02G 1.515(13) . ?
O01Z C02O 1.381(19) . ?
O01Z C7 1.46(2) . ?
O01Z C7A 1.45(2) . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C022 H02F 0.9600 . ?
C023 C026 1.384(13) . ?
C023 C02B 1.539(14) . ?
C024 H02G 0.9600 . ?
C024 H02H 0.9600 . ?
C024 H02I 0.9600 . ?
C025 H02J 0.9600 . ?
C025 H02K 0.9600 . ?
C025 H02L 0.9600 . ?
C026 H026 0.9300 . ?
C027 H02M 0.9700 . ?
C027 H02N 0.9700 . ?
C027 C02O 1.45(2) . ?
C029 H02O 0.9700 . ?
C029 H02P 0.9700 . ?
C029 C02A 1.468(15) . ?
C02A H02Q 0.9700 . ?
C02A H02R 0.9700 . ?
C02B C02J 1.49(2) . ?
C02B C02N 1.471(19) . ?
C02B C5 1.51(2) . ?
C02C H02S 0.9600 . ?
C02C H02T 0.9600 . ?
C02C H02U 0.9600 . ?
C02D H02V 0.9600 . ?
C02D H02W 0.9600 . ?
C02D H02X 0.9600 . ?
C02G H02Y 0.9600 . ?
C02G H 0.9600 . ?
C02G HA 0.9600 . ?
C02I H02Z 0.9600 . ?
C02I HB 0.9600 . ?
C02I HC 0.9600 . ?
C02J H02 0.9600 . ?
C02J HD 0.9600 . ?
C02J HE 0.9600 . ?
C02N H0AA 0.9600 . ?
C02N HF 0.9600 . ?
C02N HG 0.9600 . ?
C02O H1AA 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C19 1.53(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C7 1.45(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 C0AA 1.394(12) . ?
C2 C3A 1.409(11) . ?
C0AA H0AB 0.9300 . ?
C0AA C6 1.369(14) . ?
C2AA H2AA 0.9300 . ?
C2AA C1AA 1.405(12) . ?
C2AA C3A 1.372(12) . ?
C6 H6 0.9300 . ?
C6 C1AA 1.350(14) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C7A 1.45(4) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C16A 1.52(3) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?

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
N00A Pt01 Ag03 88.78(18) . . ?
N00A Pt01 N00D 108.4(3) . . ?
N00B Pt01 Ag03 89.63(18) . . ?
N00B Pt01 N00A 172.1(3) . . ?
N00B Pt01 N00D 79.1(3) . . ?
N00B Pt01 C3A 82.2(3) . . ?
N00D Pt01 Ag03 119.45(16) . . ?
C3A Pt01 Ag03 60.7(2) . . ?
C3A Pt01 N00A 90.3(3) . . ?
C3A Pt01 N00D 161.3(3) . . ?
F006 Sb02 F006 180.0 . 2_766 ?
F006 Sb02 F008 90.6(2) 2_766 . ?
F006 Sb02 F008 90.6(2) . 2_766 ?
F006 Sb02 F008 89.4(2) . . ?
F006 Sb02 F008 89.4(2) 2_766 2_766 ?
F007 Sb02 F006 90.1(2) 2_766 . ?
F007 Sb02 F006 89.9(2) 2_766 2_766 ?
F007 Sb02 F006 89.9(2) . . ?
F007 Sb02 F006 90.1(2) . 2_766 ?
F007 Sb02 F007 180.0 . 2_766 ?
F007 Sb02 F008 90.5(3) . 2_766 ?
F007 Sb02 F008 90.5(3) 2_766 . ?
F007 Sb02 F008 89.5(3) 2_766 2_766 ?
F007 Sb02 F008 89.5(3) . . ?
F008 Sb02 F008 180.0 . 2_766 ?
N009 Ag03 Pt01 83.96(15) . . ?
N009 Ag03 C3A 113.8(2) . . ?
N00G Ag03 Pt01 130.5(2) . . ?
N00G Ag03 N009 141.4(2) . . ?
N00G Ag03 C3A 104.5(2) . . ?
C3A Ag03 Pt01 42.90(16) . . ?
F01G Sb04 F00U 92.8(4) . . ?
F01G Sb04 F01R 179.1(4) . . ?
F01G Sb04 F028 91.1(5) . . ?
F01R Sb04 F00U 87.9(4) . . ?
F01Y Sb04 F00U 177.0(5) . . ?
F01Y Sb04 F01G 88.7(5) . . ?
F01Y Sb04 F01R 90.7(5) . . ?
F01Y Sb04 F028 86.7(6) . . ?
F028 Sb04 F00U 90.7(5) . . ?
F028 Sb04 F01R 88.2(5) . . ?
F02F Sb04 F00U 88.2(5) . . ?
F02F Sb04 F01G 91.3(6) . . ?
F02F Sb04 F01R 89.4(6) . . ?
F02F Sb04 F01Y 94.3(6) . . ?
F02F Sb04 F028 177.4(5) . . ?
F021 Sb05 F01X 88.0(5) . . ?
F021 Sb05 F02E 91.4(7) . . ?
F021 Sb05 F02K 177.9(7) . . ?
F02E Sb05 F01X 87.3(6) . . ?
F02E Sb05 F02K 87.3(6) . . ?
F02K Sb05 F01X 90.4(6) . . ?
F02L Sb05 F01X 179.0(6) . . ?
F02L Sb05 F021 91.4(7) . . ?
F02L Sb05 F02E 93.5(7) . . ?
F02L Sb05 F02K 90.3(8) . . ?
F10 Sb05 F01X 88.1(8) . . ?
F10 Sb05 F021 90.2(8) . . ?
F10 Sb05 F02E 175.1(8) . . ?
F10 Sb05 F02K 91.0(8) . . ?
F10 Sb05 F02L 91.1(9) . . ?
C00K N009 Ag03 109.3(5) . . ?
C012 N009 Ag03 128.8(5) . . ?
C012 N009 C00K 118.9(7) . . ?
N00C N00A Pt01 113.6(5) . . ?
N00C N00A C00J 111.1(6) . . ?
C00J N00A Pt01 134.8(5) . . ?
C00I N00B Pt01 117.2(6) . . ?
C011 N00B Pt01 119.3(5) . . ?
C011 N00B C00I 123.5(7) . . ?
N00A N00C N00F 105.3(6) . . ?
C00M N00D Pt01 129.6(6) . . ?
C00M N00D C00O 119.8(7) . . ?
C00O N00D Pt01 110.2(5) . . ?
C1AA O00E C027 121.1(8) . . ?
N00C N00F C00X 119.7(6) . . ?
N00C N00F C013 112.3(7) . . ?
C013 N00F C00X 128.0(7) . . ?
C01P N00G Ag03 165.8(8) . . ?
C01J O00H C029 119.7(8) . . ?
N00B C00I C00W 118.3(8) . . ?
N00B C00I C2 113.0(7) . . ?
C00W C00I C2 128.6(8) . . ?
N00A C00J C012 128.2(7) . . ?
N00A C00J C013 106.0(7) . . ?
C013 C00J C012 125.7(8) . . ?
N009 C00K C00P 116.4(7) . . ?
C01I C00K N009 121.8(8) . . ?
C01I C00K C00P 121.7(7) . . ?
C00N C00L H00L 118.8 . . ?
C00N C00L C00V 122.4(8) . . ?
C00V C00L H00L 118.8 . . ?
N00D C00M C00V 120.8(7) . . ?
N00D C00M C015 118.8(8) . . ?
C015 C00M C00V 120.3(7) . . ?
C00L C00N H00N 120.5 . . ?
C00L C00N C01J 119.0(8) . . ?
C01J C00N H00N 120.5 . . ?
N00D C00O C011 116.5(7) . . ?
N00D C00O C01C 121.8(8) . . ?
C01C C00O C011 121.7(8) . . ?
C016 C00P C00K 119.5(8) . . ?
C01K C00P C00K 120.7(7) . . ?
C01K C00P C016 119.8(8) . . ?
C00L C00V C00M 120.9(7) . . ?
C018 C00V C00L 117.7(8) . . ?
C018 C00V C00M 121.2(7) . . ?
C00I C00W H00W 120.5 . . ?
C00Y C00W C00I 119.0(8) . . ?
C00Y C00W H00W 120.5 . . ?
C01A C00X N00F 119.4(7) . . ?
C01A C00X C01O 122.1(8) . . ?
C01O C00X N00F 118.4(7) . . ?
C00W C00Y H00Y 119.8 . . ?
C00W C00Y C014 120.4(8) . . ?
C014 C00Y H00Y 119.8 . . ?
C02A O00Z C16 112.5(11) . . ?
C02A O00Z C16A 122(2) . . ?
C01Q C010 C01D 113.1(8) . . ?
C01Q C010 C020 108.3(7) . . ?
C01Q C010 C025 109.6(8) . . ?
C020 C010 C01D 109.2(7) . . ?
C020 C010 C025 108.0(8) . . ?
C025 C010 C01D 108.5(7) . . ?
N00B C011 C00O 114.8(7) . . ?
N00B C011 C014 118.5(8) . . ?
C014 C011 C00O 126.6(8) . . ?
N009 C012 C00J 120.7(7) . . ?
N009 C012 C01V 120.6(7) . . ?
C01V C012 C00J 118.6(7) . . ?
N00F C013 C00J 105.3(7) . . ?
N00F C013 H013 127.4 . . ?
C00J C013 H013 127.4 . . ?
C00Y C014 H014 119.9 . . ?
C011 C014 C00Y 120.1(9) . . ?
C011 C014 H014 119.9 . . ?
C00M C015 H015 119.5 . . ?
C01M C015 C00M 120.9(9) . . ?
C01M C015 H015 119.5 . . ?
C00P C016 H016 119.9 . . ?
C01D C016 C00P 120.3(8) . . ?
C01D C016 H016 119.9 . . ?
C00V C018 H018 119.7 . . ?
C01B C018 C00V 120.7(8) . . ?
C01B C018 H018 119.7 . . ?
C00X C01A H01A 120.2 . . ?
C00X C01A C01E 119.7(8) . . ?
C01E C01A H01A 120.2 . . ?
C018 C01B H01B 119.5 . . ?
C018 C01B C01J 121.0(8) . . ?
C01J C01B H01B 119.5 . . ?
C00O C01C H01C 120.5 . . ?
C00O C01C C01M 119.0(9) . . ?
C01M C01C H01C 120.5 . . ?
C016 C01D C010 118.4(8) . . ?
C01L C01D C010 122.7(8) . . ?
C01L C01D C016 118.8(7) . . ?
C01A C01E C01W 119.9(8) . . ?
C01A C01E C026 116.9(8) . . ?
C026 C01E C01W 123.2(8) . . ?
C01K C01F C01L 117.0(8) . . ?
C01K C01F C01T 122.1(7) . . ?
C01L C01F C01T 120.9(8) . . ?
C19 O01H C4 113.0(17) . . ?
C19A O01H C4A 130(3) . . ?
C00K C01I H01I 119.7 . . ?
C00K C01I C01U 120.6(8) . . ?
C01U C01I H01I 119.7 . . ?
O00H C01J C00N 126.7(8) . . ?
O00H C01J C01B 114.3(8) . . ?
C00N C01J C01B 119.0(8) . . ?
C00P C01K H01K 119.1 . . ?
C01F C01K C00P 121.9(7) . . ?
C01F C01K H01K 119.1 . . ?
C01D C01L C01F 122.1(8) . . ?
C01D C01L H01L 119.0 . . ?
C01F C01L H01L 119.0 . . ?
C015 C01M C01C 119.6(9) . . ?
C015 C01M H01M 120.2 . . ?
C01C C01M H01M 120.2 . . ?
H01D C01N H01E 109.5 . . ?
H01D C01N H01F 109.5 . . ?
H01E C01N H01F 109.5 . . ?
C01P C01N H01D 109.5 . . ?
C01P C01N H01E 109.5 . . ?
C01P C01N H01F 109.5 . . ?
C00X C01O H01O 119.7 . . ?
C023 C01O C00X 120.5(9) . . ?
C023 C01O H01O 119.7 . . ?
N00G C01P C01N 176.6(11) . . ?
C010 C01Q H01G 109.5 . . ?
C010 C01Q H01H 109.5 . . ?
C010 C01Q H01J 109.5 . . ?
H01G C01Q H01H 109.5 . . ?
H01G C01Q H01J 109.5 . . ?
H01H C01Q H01J 109.5 . . ?
C02C C01T C01F 110.8(7) . . ?
C02C C01T C02D 104.3(10) . . ?
C02D C01T C01F 112.3(8) . . ?
C02I C01T C01F 109.7(9) . . ?
C02I C01T C02C 112.1(11) . . ?
C02I C01T C02D 107.6(9) . . ?
C01I C01U H01U 121.3 . . ?
C01I C01U C01V 117.4(9) . . ?
C01V C01U H01U 121.3 . . ?
C012 C01V H01V 119.7 . . ?
C01U C01V C012 120.5(9) . . ?
C01U C01V H01V 119.7 . . ?
C01E C01W C024 108.7(8) . . ?
C022 C01W C01E 110.8(8) . . ?
C022 C01W C024 107.8(9) . . ?
C022 C01W C02G 108.3(9) . . ?
C02G C01W C01E 111.9(8) . . ?
C02G C01W C024 109.4(9) . . ?
C02O O01Z C7 93.0(16) . . ?
C02O O01Z C7A 131.2(15) . . ?
C010 C020 H02A 109.5 . . ?
C010 C020 H02B 109.5 . . ?
C010 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01W C022 H02D 109.5 . . ?
C01W C022 H02E 109.5 . . ?
C01W C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C01O C023 C026 117.4(9) . . ?
C01O C023 C02B 120.5(9) . . ?
C026 C023 C02B 122.0(9) . . ?
C01W C024 H02G 109.5 . . ?
C01W C024 H02H 109.5 . . ?
C01W C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
C010 C025 H02J 109.5 . . ?
C010 C025 H02K 109.5 . . ?
C010 C025 H02L 109.5 . . ?
H02J C025 H02K 109.5 . . ?
H02J C025 H02L 109.5 . . ?
H02K C025 H02L 109.5 . . ?
C01E C026 H026 118.3 . . ?
C023 C026 C01E 123.3(8) . . ?
C023 C026 H026 118.3 . . ?
O00E C027 H02M 109.0 . . ?
O00E C027 H02N 109.0 . . ?
O00E C027 C02O 113.0(13) . . ?
H02M C027 H02N 107.8 . . ?
C02O C027 H02M 109.0 . . ?
C02O C027 H02N 109.0 . . ?
O00H C029 H02O 110.2 . . ?
O00H C029 H02P 110.2 . . ?
O00H C029 C02A 107.7(9) . . ?
H02O C029 H02P 108.5 . . ?
C02A C029 H02O 110.2 . . ?
C02A C029 H02P 110.2 . . ?
O00Z C02A C029 106.0(9) . . ?
O00Z C02A H02Q 110.5 . . ?
O00Z C02A H02R 110.5 . . ?
C029 C02A H02Q 110.5 . . ?
C029 C02A H02R 110.5 . . ?
H02Q C02A H02R 108.7 . . ?
C02J C02B C023 108.3(11) . . ?
C02J C02B C5 105.1(17) . . ?
C02N C02B C023 112.6(11) . . ?
C02N C02B C02J 109.7(15) . . ?
C02N C02B C5 112.0(16) . . ?
C5 C02B C023 108.8(12) . . ?
C01T C02C H02S 109.5 . . ?
C01T C02C H02T 109.5 . . ?
C01T C02C H02U 109.5 . . ?
H02S C02C H02T 109.5 . . ?
H02S C02C H02U 109.5 . . ?
H02T C02C H02U 109.5 . . ?
C01T C02D H02V 109.5 . . ?
C01T C02D H02W 109.5 . . ?
C01T C02D H02X 109.5 . . ?
H02V C02D H02W 109.5 . . ?
H02V C02D H02X 109.5 . . ?
H02W C02D H02X 109.5 . . ?
C01W C02G H02Y 109.5 . . ?
C01W C02G H 109.5 . . ?
C01W C02G HA 109.5 . . ?
H02Y C02G H 109.5 . . ?
H02Y C02G HA 109.5 . . ?
H C02G HA 109.5 . . ?
C01T C02I H02Z 109.5 . . ?
C01T C02I HB 109.5 . . ?
C01T C02I HC 109.5 . . ?
H02Z C02I HB 109.5 . . ?
H02Z C02I HC 109.5 . . ?
HB C02I HC 109.5 . . ?
C02B C02J H02 109.5 . . ?
C02B C02J HD 109.5 . . ?
C02B C02J HE 109.5 . . ?
H02 C02J HD 109.5 . . ?
H02 C02J HE 109.5 . . ?
HD C02J HE 109.5 . . ?
C02B C02N H0AA 109.5 . . ?
C02B C02N HF 109.5 . . ?
C02B C02N HG 109.5 . . ?
H0AA C02N HF 109.5 . . ?
H0AA C02N HG 109.5 . . ?
HF C02N HG 109.5 . . ?
O01Z C02O C027 114.5(12) . . ?
O01Z C02O H1AA 122.7 . . ?
C027 C02O H1AA 122.7 . . ?
O00Z C16 H16A 110.4 . . ?
O00Z C16 H16B 110.4 . . ?
O00Z C16 C19 106(2) . . ?
H16A C16 H16B 108.6 . . ?
C19 C16 H16A 110.4 . . ?
C19 C16 H16B 110.4 . . ?
O01H C19 C16 106.8(18) . . ?
O01H C19 H19A 110.4 . . ?
O01H C19 H19B 110.4 . . ?
C16 C19 H19A 110.4 . . ?
C16 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C02B C5 H5A 109.5 . . ?
C02B C5 H5B 109.5 . . ?
C02B C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O01H C4 H4A 108.9 . . ?
O01H C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C7 C4 O01H 113(3) . . ?
C7 C4 H4A 108.9 . . ?
C7 C4 H4B 108.9 . . ?
O01Z C7 H7A 110.9 . . ?
O01Z C7 H7B 110.9 . . ?
C4 C7 O01Z 104(2) . . ?
C4 C7 H7A 110.9 . . ?
C4 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
C0AA C2 C00I 124.6(8) . . ?
C0AA C2 C3A 120.0(8) . . ?
C3A C2 C00I 115.4(7) . . ?
C2 C0AA H0AB 120.2 . . ?
C6 C0AA C2 119.7(9) . . ?
C6 C0AA H0AB 120.2 . . ?
C1AA C2AA H2AA 120.6 . . ?
C3A C2AA H2AA 120.6 . . ?
C3A C2AA C1AA 118.9(8) . . ?
C0AA C6 H6 119.8 . . ?
C1AA C6 C0AA 120.4(8) . . ?
C1AA C6 H6 119.8 . . ?
O00E C1AA C2AA 120.9(9) . . ?
C6 C1AA O00E 117.5(8) . . ?
C6 C1AA C2AA 121.6(9) . . ?
Pt01 C3A Ag03 76.4(2) . . ?
C2 C3A Pt01 112.2(6) . . ?
C2 C3A Ag03 98.3(5) . . ?
C2AA C3A Pt01 128.4(6) . . ?
C2AA C3A Ag03 96.2(5) . . ?
C2AA C3A C2 119.4(7) . . ?
O01H C4A H4AA 108.6 . . ?
O01H C4A H4AB 108.6 . . ?
O01H C4A C7A 115(3) . . ?
H4AA C4A H4AB 107.6 . . ?
C7A C4A H4AA 108.6 . . ?
C7A C4A H4AB 108.6 . . ?
O01Z C7A H7AA 110.9 . . ?
O01Z C7A H7AB 110.9 . . ?
C4A C7A O01Z 104(2) . . ?
C4A C7A H7AA 110.9 . . ?
C4A C7A H7AB 110.9 . . ?
H7AA C7A H7AB 108.9 . . ?
O01H C19A H19C 109.9 . . ?
O01H C19A H19D 109.9 . . ?
O01H C19A C16A 109(3) . . ?
H19C C19A H19D 108.3 . . ?
C16A C19A H19C 109.9 . . ?
C16A C19A H19D 109.9 . . ?
O00Z C16A C19A 109(3) . . ?
O00Z C16A H16C 110.0 . . ?
O00Z C16A H16D 110.0 . . ?
C19A C16A H16C 110.0 . . ?
C19A C16A H16D 110.0 . . ?
H16C C16A H16D 108.3 . . ?

_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 -0.279 0.000 0.000 1283.4 381.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.615
