# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_david147_0m-mon
_database_code_depnum_ccdc_archive 'CCDC 1858579'
loop_
_audit_author_name
_audit_author_address
'Chen YANG'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2018-07-26 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H25 B F15 N5 Pt, 0.11(C H Cl3)'
_chemical_formula_sum            'C39.11 H25.11 B Cl0.33 F15 N5 Pt'
_chemical_formula_weight         1067.80
_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 0.0181 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'
B B 0.0090 0.0039 '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'
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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.0734(13)
_cell_length_b                   18.7239(8)
_cell_length_c                   19.9820(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.2010(14)
_cell_angle_gamma                90
_cell_volume                     11607.7(9)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9527
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.93
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.298
_shelx_estimated_absorpt_T_min   0.142
_exptl_absorpt_coefficient_mu    8.000
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.3749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1425 before and 0.0963 after correction.
The Ratio of minimum to maximum transmission is 0.4979.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6221
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            139155
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.397
_diffrn_reflns_theta_min         1.424
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18601
_reflns_number_total             20596
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.995
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1497
_refine_ls_number_reflns         20596
_refine_ls_number_restraints     356
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      3.956
_refine_ls_shift/su_max          1.451
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+130.8390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1515
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C1S = Cl3-C1S = Cl2-C1S
 1.78 with sigma of 0.02
 C22G-B1D
 1.65 with sigma of 0.02
 F5F-C27F = F4F-C26F = F3F-C25F = F2F-C24F = F1F-C23F
 1.35 with sigma of 0.02
 C22G-B1D = C22F-B1D
 1.65 with sigma of 0.02
 F1G-C23G = F1F-C23F = F2G-C24G = F2F-C24F = F3F-C25F = F3G-C25G = F4F-C26F =
 F4G-C26G = F5G-C27G = F5F-C27F
 1.35 with sigma of 0.02
 C15D-C14D = C16D-C15D
 1.54 with sigma of 0.02
 C14D-C13D
 1.54 with sigma of 0.02
 F11A-C35A = F15A-C39A = F14A-C38A = F12A-C36A = F13A-C37A = F13A-C37A = F14A-
 C38A = F12A-C36A = F15A-C39A = F11A-C35A
 1.35 with sigma of 0.02
 F9F-C32A = F9A-C32A = F10A-C33A = F10A-C33A = F6A-C29A = F6F-C29A = F7F-C30A =
  F7A-C30A = F8F-C31A = F8A-C31A
 1.35 with sigma of 0.02
 C22F-B1A
 1.65 with sigma of 0.02
 C34F-B1C
 1.65 with sigma of 0.02
 C18A-C17A = C18A-C17A
 1.54 with sigma of 0.02
 C20B-C19B
 1.54 with sigma of 0.02
 C15A-C14A = C16A-C15A
 1.54 with sigma of 0.02
 F7F-C30F
 1.35 with sigma of 0.02
 C28F-B1C = C22F-B1C
 1.65 with sigma of 0.02
 F7-C31
 2.35 with sigma of 0.02
 C21A-B1A
 2.75 with sigma of 0.04
 C18D-C20D
 2.52 with sigma of 0.04
 C17D-C19D = C14A-C16A
 2.52 with sigma of 0.04
 C13A-C15A
 2.52 with sigma of 0.04
 F7F-C31F
 2.35 with sigma of 0.02
 F7F-C29F
 2.35 with sigma of 0.02
 F6F-C30F
 2.35 with sigma of 0.02
 F6F-C28F
 2.35 with sigma of 0.02
 F8F-C30F
 2.35 with sigma of 0.02
 F8F-C32F
 2.35 with sigma of 0.02
 F9F-C31F
 2.35 with sigma of 0.02
 F9F-C33F
 2.35 with sigma of 0.02
 F10F-C32F
 2.35 with sigma of 0.02
 F10F-C28F
 2.35 with sigma of 0.02
3. Restrained planarity
 F1F, F2F, F5F, C27F, C26F, C25F, C24F, C22F, F3F, F4F
 with sigma of 0.1
 C27F, C26F, C25F, C24F, C23F, C22F
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C35A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(F14A) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F15A) \\sim Ueq,
Uanis(F10A) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(F10F) \\sim Ueq, Uanis(C34F) \\sim Ueq, Uanis(C35F) \\sim Ueq,
Uanis(C36F) \\sim Ueq, Uanis(C37F) \\sim Ueq, Uanis(C38F) \\sim Ueq,
Uanis(C39F) \\sim Ueq, Uanis(F15F) \\sim Ueq, Uanis(F14F) \\sim Ueq,
Uanis(F13F) \\sim Ueq, Uanis(F12F) \\sim Ueq, Uanis(F11F) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F6A) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(C28A)
\\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(C29F) \\sim Ueq, Uanis(C28F) \\sim Ueq, Uanis(C33F) \\sim Ueq,
Uanis(C32F) \\sim Ueq, Uanis(C31F) \\sim Ueq, Uanis(C30F) \\sim Ueq,
Uanis(F10F) \\sim Ueq, Uanis(F9F) \\sim Ueq, Uanis(F8F) \\sim Ueq, Uanis(F7F)
\\sim Ueq, Uanis(F6F) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1S) = Uanis(Cl1) = Uanis(Cl3) = Uanis(Cl2)
Uanis(C22G) = Uanis(C27G) = Uanis(C26G) = Uanis(C25G) = Uanis(C24G) =
Uanis(C23G) = Uanis(F5G) = Uanis(F4G) = Uanis(F3G) = Uanis(F2G) = Uanis(F1G) =
Uanis(B1D)
Uanis(C22G) = Uanis(C27G) = Uanis(C26G) = Uanis(C25G) = Uanis(C24G) =
Uanis(C23G) = Uanis(F5G) = Uanis(F4G) = Uanis(F3G) = Uanis(F2G) = Uanis(F1G) =
Uanis(C22G) = Uanis(C23G) = Uanis(C24G) = Uanis(C25G) = Uanis(C26G) =
Uanis(C27G) = Uanis(F2DC) = Uanis(F1DC) = Uanis(F3DC) = Uanis(F4DC) =
Uanis(F5DC)
Uanis(C15D) = Uanis(C16D) = Uanis(C16C) = Uanis(C14D)
Uanis(C13D) = Uanis(C14D) = Uanis(C16C)
Uanis(C35A) = Uanis(C36A) = Uanis(C36A) = Uanis(C35A) = Uanis(C34A) =
Uanis(C34A) = Uanis(C39A) = Uanis(C39A) = Uanis(C38A) = Uanis(C38A) =
Uanis(F14A) = Uanis(F14A) = Uanis(C37A) = Uanis(C37A)
Uanis(C35A) = Uanis(C34A) = Uanis(C39A) = Uanis(C38A) = Uanis(C37A) =
Uanis(C36A) = Uanis(F14A) = Uanis(F11A) = Uanis(F15A) = Uanis(F12A) =
Uanis(F13A) = Uanis(C34F) = Uanis(C35F) = Uanis(C36F) = Uanis(C37F) =
Uanis(C38F) = Uanis(C39F) = Uanis(F15F) = Uanis(F14F) = Uanis(F13F) =
Uanis(F12F) = Uanis(F11F)
Uanis(C39A) = Uanis(F14A) = Uanis(F5F) = Uanis(C27F) = Uanis(C22F) = Uanis(F6A)
= Uanis(F15A) = Uanis(N5A) = Uanis(F10A) = Uanis(F7A) = Uanis(C28A) =
Uanis(C29A) = Uanis(C30A) = Uanis(C31A) = Uanis(C32A) = Uanis(C33A) =
Uanis(B1A) = Uanis(F8A) = Uanis(F9A) = Uanis(C27F) = Uanis(C22F) = Uanis(C29A)
= Uanis(C28A) = Uanis(C33A) = Uanis(C32A) = Uanis(C31A) = Uanis(C30A) =
Uanis(F10A) = Uanis(F9F) = Uanis(F8F) = Uanis(F7F) = Uanis(F6F) = Uanis(C34A) =
Uanis(C35A) = Uanis(C36A) = Uanis(F12A) = Uanis(F11A) = Uanis(C35A) =
Uanis(C34A) = Uanis(C38A) = Uanis(C37A) = Uanis(C36A) = Uanis(F1F) = Uanis(F2F)
= Uanis(C26F) = Uanis(C25F) = Uanis(C24F) = Uanis(C23F) = Uanis(F3F) =
Uanis(F11A) = Uanis(F4F) = Uanis(F12A) = Uanis(F13A) = Uanis(C23F) =
Uanis(C24F) = Uanis(C25F) = Uanis(C26F) = Uanis(C37A) = Uanis(C38A) =
Uanis(C39A) = Uanis(F15A) = Uanis(F14A) = Uanis(F13A)
Uanis(B1C) = Uanis(B1A)
Uanis(C18A) = Uanis(C18A) = Uanis(C20A) = Uanis(C20A)
Uanis(C20A) = Uanis(C19A) = Uanis(C18A)
Uanis(C20B) = Uanis(C19B) = Uanis(C18B) = Uanis(C17A)
5. Others
 Sof(H14E)=Sof(H14F)=Sof(C15C)=Sof(H15C)=Sof(H15D)=Sof(C16C)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H14C)=Sof(H14D)=Sof(C16D)=Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C15D)=
 Sof(H15E)=Sof(H15F)=FVAR(1)
 Sof(C29F)=Sof(C28F)=Sof(C33F)=Sof(C32F)=Sof(C31F)=Sof(C30F)=Sof(F10F)=
 Sof(F9F)=Sof(F8F)=Sof(F7F)=Sof(F6F)=1-FVAR(2)
 Sof(F6A)=Sof(F10A)=Sof(F7A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=
 Sof(C33A)=Sof(F8A)=Sof(F9A)=FVAR(2)
 Sof(C34F)=Sof(C35F)=Sof(C36F)=Sof(C37F)=Sof(C38F)=Sof(C39F)=Sof(F15F)=
 Sof(F14F)=Sof(F13F)=Sof(F12F)=Sof(F11F)=1-FVAR(3)
 Sof(C35A)=Sof(C34A)=Sof(C39A)=Sof(C38A)=Sof(C37A)=Sof(C36A)=Sof(F14A)=
 Sof(F11A)=Sof(F15A)=Sof(F12A)=Sof(F13A)=FVAR(3)
 Sof(C22G)=Sof(C27G)=Sof(C26G)=Sof(C25G)=Sof(C24G)=Sof(C23G)=Sof(F5G)=Sof(F4G)=
 Sof(F3G)=Sof(F2G)=Sof(F1G)=1-FVAR(4)
 Sof(C22D)=Sof(C23D)=Sof(C24D)=Sof(C25D)=Sof(C26D)=Sof(C27D)=Sof(F2DC)=
 Sof(F1DC)=Sof(F3DC)=Sof(F4DC)=Sof(F5DC)=FVAR(4)
 Sof(B1C)=1-FVAR(5)
 Sof(B1A)=FVAR(5)
 Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=
 Sof(H19D)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(6)
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C20A)=Sof(H20A)=
 Sof(H20B)=Sof(H20C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=FVAR(6)
 Fixed Sof: Cl1(0.33333) Cl2(0.33333) Cl3(0.33333) C1S(0.33333) H1S(0.33333)
6.a Ternary CH refined with riding coordinates:
 C1S(H1S)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13E,H13F), C17D(H17E,H17F), C17(H17G,H17H), C14(H14G,H14H), C17A(H17A,
 H17B), C17A(H17C,H17D), C15(H15G,H15H), C18(H18G,H18H), C13A(H13A,H13B),
 C19(H19G,H19H), C19D(H19E,H19F), C14D(H14E,H14F), C14D(H14C,H14D), C18D(H18E,
 H18F), C18A(H18A,H18B), C14A(H14A,H14B), C15C(H15C,H15D), C19A(H19A,H19B),
 C13D(H13C,H13D), C15D(H15E,H15F), C18B(H18C,H18D), C19B(H19C,H19D), C15A(H15A,
 H15B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C11(H11), C3D(H3D), C6A(H6A), C2D(H2D), C11A(H11A),
 C2A(H2A), C12A(H12A), C12D(H12D), C6(H6), C3A(H3A), C8(H8), C6D(H6D), C7D(H7D),
  C8D(H8D), C7(H7), C3(H3), C11D(H11D), C7A(H7A), C8A(H8A)
6.d Fitted hexagon refined as free rotating group:
 C35A(C34A,C39A,C38A,C37A,C36A), C22G(C27G,C26G,C25G,C24G,C23G), C27F(C26F,
 C25F,C24F,C23F,C22F), C28A(C29A,C30A,C31A,C32A,C33A), C29F(C28F,C33F,C32F,C31F,
 C30F), C34F(C35F,C36F,C37F,C38F,C39F), C22D(C23D,C24D,C25D,C26D,C27D)
6.e Idealised Me refined as rotating group:
 C20(H20J,H20K,H20L), C16(H16J,H16K,H16L), C16C(H16D,H16E,H16F), C20D(H20G,
 H20H,H20I), C20A(H20A,H20B,H20C), C16D(H16G,H16H,H16I), C20B(H20D,H20E,H20F),
 C16A(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.31257(2) 0.79469(2) 0.60735(2) 0.01940(9) Uani 1 1 d . . . . .
Pt1A Pt 0.19563(2) 0.69792(2) 0.40974(2) 0.02624(9) Uani 1 1 d . . . . .
Pt1D Pt 0.25328(2) 0.49955(2) 0.25292(2) 0.01864(9) Uani 1 1 d . . . . .
N2D N 0.17881(19) 0.5920(3) 0.2344(3) 0.0280(13) Uani 1 1 d . . . . .
N3D N 0.32513(19) 0.5965(3) 0.2782(3) 0.0249(12) Uani 1 1 d . . . . .
N4D N 0.35549(18) 0.4934(3) 0.2844(3) 0.0238(12) Uani 1 1 d . . . . .
N3 N 0.28646(19) 0.9426(3) 0.5955(3) 0.0264(12) Uani 1 1 d . . . . .
C10 C 0.3228(2) 0.9028(4) 0.6056(3) 0.0243(14) Uani 1 1 d . . . . .
C21D C 0.2580(2) 0.3935(4) 0.2435(3) 0.0234(14) Uani 1 1 d . . . . .
N4 N 0.35449(19) 0.9501(3) 0.6144(3) 0.0251(12) Uani 1 1 d . . . . .
N5D N 0.26304(17) 0.3329(3) 0.2372(3) 0.0222(11) Uani 1 1 d . . . . .
C9 C 0.2470(2) 0.9052(4) 0.5844(3) 0.0287(15) Uani 1 1 d . . . . .
N1 N 0.28004(19) 0.6319(3) 0.6088(3) 0.0287(13) Uani 1 1 d . . . . .
C2 C 0.2402(2) 0.5992(4) 0.6000(4) 0.0340(17) Uani 1 1 d . . . . .
H2 H 0.2347 0.5494 0.6022 0.041 Uiso 1 1 calc R . . . .
C1 C 0.2764(2) 0.7035(4) 0.6013(3) 0.0236(14) Uani 1 1 d . . . . .
N2 N 0.23286(19) 0.7146(3) 0.5884(3) 0.0280(13) Uani 1 1 d . . . . .
C10D C 0.3163(2) 0.5245(4) 0.2739(3) 0.0234(14) Uani 1 1 d . . . . .
C13 C 0.3200(2) 0.5931(4) 0.6248(4) 0.0309(16) Uani 1 1 d . . . . .
H13E H 0.3448 0.6255 0.6193 0.037 Uiso 1 1 calc R . . . .
H13F H 0.3224 0.5531 0.5929 0.037 Uiso 1 1 calc R . . . .
N5 N 0.40713(18) 0.7405(3) 0.6440(3) 0.0246(12) Uani 1 1 d . . . . .
N1D N 0.15100(19) 0.4859(3) 0.2247(3) 0.0303(13) Uani 1 1 d . . . . .
C5 C 0.2195(2) 0.7868(4) 0.5804(3) 0.0286(15) Uani 1 1 d . . . . .
N1A N 0.2369(2) 0.8551(3) 0.4138(3) 0.0336(14) Uani 1 1 d . . . . .
N2A N 0.27898(19) 0.7658(3) 0.4319(3) 0.0291(13) Uani 1 1 d . . . . .
N3A N 0.2148(2) 0.5462(3) 0.4159(3) 0.0320(14) Uani 1 1 d . . . . .
C12 C 0.3384(3) 1.0196(4) 0.6106(4) 0.0306(16) Uani 1 1 d . . . . .
H12 H 0.3547 1.0624 0.6151 0.037 Uiso 1 1 calc R . . . .
C11 C 0.2957(3) 1.0143(4) 0.5993(3) 0.0302(16) Uani 1 1 d . . . . .
H11 H 0.2757 1.0526 0.5948 0.036 Uiso 1 1 calc R . . . .
C3D C 0.1353(3) 0.6009(4) 0.2222(4) 0.0362(18) Uani 1 1 d . . . . .
H3D H 0.1203 0.6450 0.2180 0.043 Uiso 1 1 calc R . . . .
F9 F 0.45703(14) 0.4643(2) 0.5470(2) 0.0397(11) Uani 1 1 d . . . . .
F10 F 0.46246(13) 0.5473(2) 0.6552(2) 0.0316(9) Uani 1 1 d . . . . .
C32 C 0.4558(2) 0.5357(4) 0.5396(4) 0.0318(16) Uani 1 1 d . . . . .
C33 C 0.4580(2) 0.5801(4) 0.5954(4) 0.0263(15) Uani 1 1 d . . . . .
C5D C 0.2135(2) 0.6410(4) 0.2461(3) 0.0284(15) Uani 1 1 d . . . . .
C17D C 0.3626(2) 0.4161(4) 0.2844(3) 0.0267(15) Uani 1 1 d D . . . .
H17E H 0.3934 0.4068 0.2774 0.032 Uiso 1 1 calc R . . . .
H17F H 0.3454 0.3949 0.2462 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4008(2) 0.9328(4) 0.6186(4) 0.0273(15) Uani 1 1 d . . . . .
H17G H 0.4054 0.8884 0.6449 0.033 Uiso 1 1 calc R . . . .
H17H H 0.4167 0.9717 0.6428 0.033 Uiso 1 1 calc R . . . .
F14 F 0.41547(15) 0.6620(3) 0.8938(2) 0.0439(11) Uani 1 1 d . . . . .
F2 F 0.49959(16) 0.9497(2) 0.7387(2) 0.0413(11) Uani 1 1 d . . . . .
F15 F 0.39344(13) 0.7073(2) 0.7719(2) 0.0328(9) Uani 1 1 d . . . . .
F13 F 0.49461(16) 0.6030(3) 0.9234(2) 0.0464(12) Uani 1 1 d . . . . .
F5 F 0.53388(14) 0.7292(2) 0.5734(2) 0.0370(10) Uani 1 1 d . . . . .
F8 F 0.45209(14) 0.5222(3) 0.4225(2) 0.0421(11) Uani 1 1 d . . . . .
F7 F 0.44696(16) 0.6665(3) 0.4081(2) 0.0453(11) Uani 1 1 d D . . . .
F6D F 0.36782(15) 0.2040(2) 0.2828(3) 0.0439(12) Uani 1 1 d . . . . .
F4 F 0.58503(18) 0.8430(3) 0.5789(3) 0.0616(16) Uani 1 1 d . . . . .
F1 F 0.44954(12) 0.8347(2) 0.7371(2) 0.0278(8) Uani 1 1 d . . . . .
F6 F 0.44812(14) 0.7510(2) 0.5159(2) 0.0358(10) Uani 1 1 d . . . . .
F9D F 0.35954(19) 0.3226(3) 0.0352(3) 0.0544(14) Uani 1 1 d . . . . .
F7D F 0.43793(15) 0.2126(3) 0.2141(3) 0.0638(17) Uani 1 1 d . . . . .
F10D F 0.28799(15) 0.3144(2) 0.1028(2) 0.0385(10) Uani 1 1 d . . . . .
F11 F 0.53074(12) 0.6404(2) 0.7015(2) 0.0315(9) Uani 1 1 d . . . . .
C35 C 0.5010(2) 0.6455(4) 0.7480(4) 0.0267(14) Uani 1 1 d . . . . .
C23 C 0.4818(2) 0.8357(4) 0.6947(3) 0.0263(14) Uani 1 1 d . . . . .
F3 F 0.56824(19) 0.9559(3) 0.6598(3) 0.0579(15) Uani 1 1 d . . . . .
C6A C 0.2959(3) 0.5446(5) 0.4406(4) 0.0378(19) Uani 1 1 d . . . . .
H6A H 0.2981 0.4940 0.4413 0.045 Uiso 1 1 calc R . . . .
N4A N 0.1461(2) 0.5481(3) 0.3952(3) 0.0331(14) Uani 1 1 d . . . . .
C2D C 0.1182(2) 0.5358(5) 0.2172(4) 0.041(2) Uani 1 1 d . . . . .
H2D H 0.0884 0.5254 0.2097 0.049 Uiso 1 1 calc R . . . .
F12 F 0.55181(13) 0.5928(2) 0.8251(2) 0.0376(10) Uani 1 1 d . . . . .
C27 C 0.5233(2) 0.7829(4) 0.6149(4) 0.0314(16) Uani 1 1 d . . . . .
C11A C 0.3049(3) 0.8253(5) 0.4345(4) 0.0374(18) Uani 1 1 d . . . . .
H11A H 0.3353 0.8266 0.4427 0.045 Uiso 1 1 calc R . . . .
C37 C 0.4837(2) 0.6259(4) 0.8616(4) 0.0334(16) Uani 1 1 d . . . . .
C21A C 0.1390(2) 0.7456(4) 0.3910(4) 0.0359(17) Uani 1 1 d D . . . .
C14 C 0.3222(2) 0.5640(4) 0.6958(4) 0.0344(17) Uani 1 1 d . . . . .
H14G H 0.3178 0.6038 0.7274 0.041 Uiso 1 1 calc R . . . .
H14H H 0.2984 0.5295 0.7003 0.041 Uiso 1 1 calc R . . . .
C2A C 0.1591(3) 0.4780(4) 0.3966(4) 0.0407(19) Uani 1 1 d . . . . .
H2A H 0.1408 0.4376 0.3901 0.049 Uiso 1 1 calc R . . . .
C12A C 0.2787(3) 0.8807(4) 0.4231(4) 0.0384(18) Uani 1 1 d . . . . .
H12A H 0.2871 0.9294 0.4216 0.046 Uiso 1 1 calc R . . . .
C32D C 0.3613(3) 0.2936(4) 0.0965(5) 0.043(2) Uani 1 1 d . . . . .
C25 C 0.5425(3) 0.8984(4) 0.6574(4) 0.041(2) Uani 1 1 d . . . . .
C39 C 0.4335(2) 0.6789(3) 0.7817(4) 0.0269(15) Uani 1 1 d . . . . .
C12D C 0.3874(2) 0.5443(4) 0.2949(4) 0.0296(16) Uani 1 1 d . . . . .
H12D H 0.4173 0.5353 0.3032 0.035 Uiso 1 1 calc R . . . .
C1A C 0.1801(2) 0.5913(4) 0.4065(3) 0.0298(16) Uani 1 1 d . . . . .
C22 C 0.4875(2) 0.7777(4) 0.6523(3) 0.0240(14) Uani 1 1 d . . . . .
C24 C 0.5077(2) 0.8957(4) 0.6972(4) 0.0320(16) Uani 1 1 d . . . . .
C28 C 0.4560(2) 0.6542(4) 0.5911(4) 0.0258(14) Uani 1 1 d . . . . .
C5A C 0.2564(3) 0.5780(4) 0.4286(3) 0.0318(16) Uani 1 1 d . . . . .
C17A C 0.1995(3) 0.9007(5) 0.3968(4) 0.0445(19) Uani 1 1 d D . . . .
H17A H 0.2023 0.9462 0.4220 0.053 Uiso 0.739(15) 1 calc R . P A 1
H17B H 0.1728 0.8766 0.4098 0.053 Uiso 0.739(15) 1 calc R . P A 1
H17C H 0.1978 0.9376 0.4321 0.053 Uiso 0.261(15) 1 calc R . P A 2
H17D H 0.1731 0.8711 0.3980 0.053 Uiso 0.261(15) 1 calc R . P A 2
C10A C 0.2359(2) 0.7830(4) 0.4184(3) 0.0280(15) Uani 1 1 d . . . . .
C4 C 0.2535(2) 0.8325(4) 0.5876(3) 0.0260(14) Uani 1 1 d . . . . .
C29D C 0.3634(2) 0.2334(4) 0.2212(4) 0.0352(18) Uani 1 1 d . . . . .
C38 C 0.4441(2) 0.6561(4) 0.8456(4) 0.0319(16) Uani 1 1 d . . . . .
F8D F 0.43555(17) 0.2705(3) 0.0891(3) 0.0670(17) Uani 1 1 d . . . . .
C6 C 0.1771(2) 0.8123(5) 0.5674(4) 0.0363(18) Uani 1 1 d . . . . .
H6 H 0.1533 0.7807 0.5616 0.044 Uiso 1 1 calc R . . . .
C4A C 0.2528(2) 0.6513(4) 0.4283(3) 0.0278(15) Uani 1 1 d . . . . .
C31D C 0.3999(3) 0.2657(5) 0.1243(6) 0.052(3) Uani 1 1 d . . . . .
C3A C 0.2023(3) 0.4763(4) 0.4088(4) 0.0369(18) Uani 1 1 d . . . . .
H3A H 0.2202 0.4353 0.4118 0.044 Uiso 1 1 calc R . . . .
C4D C 0.2517(2) 0.6058(4) 0.2573(3) 0.0260(15) Uani 1 1 d . . . . .
C21 C 0.3722(2) 0.7590(3) 0.6301(3) 0.0229(14) Uani 1 1 d . . . . .
C8 C 0.2062(2) 0.9331(5) 0.5724(4) 0.0356(18) Uani 1 1 d . . . . .
H8 H 0.2017 0.9833 0.5705 0.043 Uiso 1 1 calc R . . . .
C28D C 0.3235(2) 0.2580(4) 0.1960(4) 0.0302(16) Uani 1 1 d . . . . .
C15 C 0.3647(3) 0.5275(4) 0.7150(5) 0.0420(19) Uani 1 1 d . . . . .
H15G H 0.3641 0.5104 0.7618 0.050 Uiso 1 1 calc R . . . .
H15H H 0.3882 0.5630 0.7132 0.050 Uiso 1 1 calc R . . . .
C34 C 0.4610(2) 0.6759(3) 0.7296(4) 0.0236(14) Uani 1 1 d . . . . .
B1D B 0.2752(4) 0.2560(5) 0.2333(5) 0.0483(8) Uani 1 1 d D . . . .
C30D C 0.4007(3) 0.2371(5) 0.1871(5) 0.044(2) Uani 1 1 d . . . . .
C31 C 0.4527(2) 0.5647(4) 0.4768(4) 0.0366(18) Uani 1 1 d D . . . .
C26 C 0.5503(3) 0.8417(5) 0.6163(4) 0.042(2) Uani 1 1 d . . . . .
C9D C 0.2892(2) 0.6436(4) 0.2686(3) 0.0282(15) Uani 1 1 d . . . . .
C6D C 0.2118(3) 0.7155(4) 0.2460(4) 0.038(2) Uani 1 1 d . . . . .
H6D H 0.1853 0.7404 0.2384 0.046 Uiso 1 1 calc R . . . .
C36 C 0.5123(2) 0.6209(4) 0.8108(4) 0.0305(16) Uani 1 1 d . . . . .
C9A C 0.2894(2) 0.6921(4) 0.4374(3) 0.0298(16) Uani 1 1 d . . . . .
C7D C 0.2509(3) 0.7521(4) 0.2577(4) 0.038(2) Uani 1 1 d . . . . .
H7D H 0.2505 0.8028 0.2579 0.046 Uiso 1 1 calc R . . . .
C8D C 0.2900(3) 0.7178(4) 0.2689(4) 0.0330(17) Uani 1 1 d . . . . .
H8D H 0.3161 0.7436 0.2765 0.040 Uiso 1 1 calc R . . . .
C7 C 0.1719(3) 0.8858(5) 0.5633(4) 0.0390(19) Uani 1 1 d . . . . .
H7 H 0.1438 0.9045 0.5539 0.047 Uiso 1 1 calc R . . . .
C3 C 0.2107(2) 0.6513(4) 0.5875(4) 0.0333(17) Uani 1 1 d . . . . .
H3 H 0.1805 0.6452 0.5797 0.040 Uiso 1 1 calc R . . . .
F15D F 0.18649(14) 0.2557(2) 0.2508(3) 0.0415(11) Uani 1 1 d . . . . .
F14D F 0.12455(16) 0.1829(3) 0.1841(4) 0.0714(19) Uani 1 1 d . . . . .
F11D F 0.28835(15) 0.1537(2) 0.1111(2) 0.0425(11) Uani 1 1 d . . . . .
C34D C 0.2405(2) 0.2110(3) 0.1845(4) 0.0293(16) Uani 1 1 d . . . . .
C39D C 0.1979(3) 0.2140(4) 0.1993(4) 0.0366(18) Uani 1 1 d . . . . .
C36D C 0.2166(3) 0.1254(4) 0.0983(5) 0.045(2) Uani 1 1 d . . . . .
C35D C 0.2483(2) 0.1646(4) 0.1321(4) 0.0335(17) Uani 1 1 d . . . . .
C1D C 0.1890(2) 0.5203(4) 0.2349(3) 0.0259(14) Uani 1 1 d . . . . .
C33D C 0.3249(2) 0.2884(4) 0.1329(4) 0.0316(16) Uani 1 1 d . . . . .
C38D C 0.1651(3) 0.1766(4) 0.1657(5) 0.048(2) Uani 1 1 d . . . . .
C11D C 0.3685(2) 0.6086(4) 0.2912(3) 0.0305(16) Uani 1 1 d . . . . .
H11D H 0.3822 0.6536 0.2966 0.037 Uiso 1 1 calc R . . . .
C37D C 0.1747(3) 0.1318(5) 0.1151(5) 0.051(2) Uani 1 1 d . . . . .
F13D F 0.14413(18) 0.0929(3) 0.0807(4) 0.0727(19) Uani 1 1 d . . . . .
F12D F 0.22711(18) 0.0802(3) 0.0482(3) 0.0611(16) Uani 1 1 d . . . . .
C18 C 0.4192(3) 0.9230(4) 0.5500(4) 0.0370(18) Uani 1 1 d . . . . .
H18G H 0.4042 0.8824 0.5270 0.044 Uiso 1 1 calc R . . . .
H18H H 0.4501 0.9102 0.5565 0.044 Uiso 1 1 calc R . . . .
C13A C 0.1014(3) 0.5729(5) 0.3894(4) 0.0417(19) Uani 1 1 d D . . . .
H13A H 0.0827 0.5354 0.3684 0.050 Uiso 1 1 calc R . . B 2
H13B H 0.0993 0.6161 0.3608 0.050 Uiso 1 1 calc R . . B 2
C20 C 0.3748(3) 0.9915(5) 0.4601(4) 0.044(2) Uani 1 1 d . . . . .
H20J H 0.3745 0.9510 0.4290 0.066 Uiso 1 1 calc GR . . . .
H20K H 0.3734 1.0362 0.4345 0.066 Uiso 1 1 calc GR . . . .
H20L H 0.3498 0.9885 0.4878 0.066 Uiso 1 1 calc GR . . . .
C19 C 0.4151(3) 0.9899(5) 0.5037(4) 0.048(2) Uani 1 1 d . . . . .
H19G H 0.4162 1.0333 0.5321 0.057 Uiso 1 1 calc R . . . .
H19H H 0.4400 0.9913 0.4751 0.057 Uiso 1 1 calc R . . . .
C29 C 0.4513(2) 0.6800(4) 0.5267(4) 0.0283(15) Uani 1 1 d . . . . .
B1 B 0.4536(2) 0.7101(4) 0.6540(4) 0.0236(16) Uani 1 1 d . . . . .
C16 C 0.3748(3) 0.4644(4) 0.6699(6) 0.052(2) Uani 1 1 d . . . . .
H16J H 0.3784 0.4815 0.6242 0.077 Uiso 1 1 calc GR . . . .
H16K H 0.3510 0.4300 0.6695 0.077 Uiso 1 1 calc GR . . . .
H16L H 0.4014 0.4412 0.6871 0.077 Uiso 1 1 calc GR . . . .
C7A C 0.3324(3) 0.5876(5) 0.4516(4) 0.0379(19) Uani 1 1 d . . . . .
H7A H 0.3598 0.5657 0.4602 0.045 Uiso 1 1 calc R . . . .
C8A C 0.3296(2) 0.6617(5) 0.4503(4) 0.0356(18) Uani 1 1 d . . . . .
H8A H 0.3545 0.6906 0.4579 0.043 Uiso 1 1 calc R . . . .
C30 C 0.4506(2) 0.6378(4) 0.4698(4) 0.0321(16) Uani 1 1 d . . . . .
C35A C 0.0801(2) 0.8307(6) 0.2292(5) 0.0630(4) Uani 0.637(4) 1 d D U P C 1
C34A C 0.0524(3) 0.8427(6) 0.2802(4) 0.0630(4) Uani 0.637(4) 1 d G U P C 1
C39A C 0.0121(3) 0.8730(6) 0.2655(4) 0.0630(4) Uani 0.637(4) 1 d DG U P C 1
C38A C -0.0004(2) 0.8912(6) 0.1998(5) 0.0630(4) Uani 0.637(4) 1 d DG U P C 1
C37A C 0.0274(3) 0.8793(6) 0.1488(4) 0.0630(4) Uani 0.637(4) 1 d DG U P C 1
C36A C 0.0677(3) 0.8490(6) 0.1635(4) 0.0630(4) Uani 0.637(4) 1 d DG U P C 1
C19D C 0.3796(2) 0.3978(4) 0.4097(4) 0.0331(16) Uani 1 1 d D . . . .
H19E H 0.3779 0.4497 0.4185 0.040 Uiso 1 1 calc R . . . .
H19F H 0.4098 0.3860 0.4010 0.040 Uiso 1 1 calc R . . . .
F14A F -0.0395(3) 0.9188(5) 0.1839(5) 0.0630(4) Uani 0.637(4) 1 d D U P C 1
C14D C 0.1229(3) 0.3770(5) 0.1626(5) 0.0512(14) Uani 1 1 d D . . . .
H14E H 0.0916 0.3849 0.1659 0.061 Uiso 0.529(13) 1 calc R . P D 2
H14F H 0.1277 0.3248 0.1644 0.061 Uiso 0.529(13) 1 calc R . P D 2
H14C H 0.1146 0.3267 0.1700 0.061 Uiso 0.471(13) 1 calc R . P D 1
H14D H 0.0968 0.4048 0.1485 0.061 Uiso 0.471(13) 1 calc R . P D 1
C18D C 0.3508(2) 0.3796(4) 0.3481(4) 0.0308(16) Uani 1 1 d D . . . .
H18E H 0.3517 0.3273 0.3410 0.037 Uiso 1 1 calc R . . . .
H18F H 0.3208 0.3926 0.3570 0.037 Uiso 1 1 calc R . . . .
C18A C 0.1963(6) 0.9163(8) 0.3209(7) 0.061(3) Uani 0.739(15) 1 d D . P A 1
H18A H 0.1902 0.8714 0.2960 0.074 Uiso 0.739(15) 1 calc R . P A 1
H18B H 0.2243 0.9351 0.3071 0.074 Uiso 0.739(15) 1 calc R . P A 1
C14A C 0.0867(4) 0.5904(6) 0.4593(6) 0.071(3) Uani 1 1 d D . . . .
H14A H 0.1057 0.6281 0.4793 0.086 Uiso 1 1 calc R . . . .
H14B H 0.0571 0.6099 0.4547 0.086 Uiso 1 1 calc R . . . .
C15C C 0.1344(6) 0.4020(10) 0.0937(8) 0.043(4) Uani 0.529(13) 1 d . . P D 2
H15C H 0.1358 0.4547 0.0917 0.052 Uiso 0.529(13) 1 calc R . P D 2
H15D H 0.1129 0.3849 0.0588 0.052 Uiso 0.529(13) 1 calc R . P D 2
C16C C 0.1818(5) 0.3665(10) 0.0835(10) 0.0512(14) Uani 0.529(13) 1 d . . P D 2
H16D H 0.1901 0.3753 0.0377 0.077 Uiso 0.529(13) 1 calc GR . P D 2
H16E H 0.1805 0.3149 0.0915 0.077 Uiso 0.529(13) 1 calc GR . P D 2
H16F H 0.2032 0.3880 0.1154 0.077 Uiso 0.529(13) 1 calc GR . P D 2
C20D C 0.3666(3) 0.3572(5) 0.4714(4) 0.047(2) Uani 1 1 d D . . . .
H20G H 0.3700 0.3058 0.4640 0.071 Uiso 1 1 calc GR . . . .
H20H H 0.3364 0.3677 0.4794 0.071 Uiso 1 1 calc GR . . . .
H20I H 0.3849 0.3720 0.5104 0.071 Uiso 1 1 calc GR . . . .
C22G C 0.2725(11) 0.2162(11) 0.3089(9) 0.0483(8) Uani 0.392(7) 1 d D . P E 2
C27G C 0.2812(10) 0.1435(11) 0.3133(8) 0.0483(8) Uani 0.392(7) 1 d DG . P E 2
C26G C 0.2743(9) 0.1068(7) 0.3723(11) 0.0483(8) Uani 0.392(7) 1 d DG . P E 2
C25G C 0.2588(8) 0.1428(10) 0.4268(8) 0.0483(8) Uani 0.392(7) 1 d DG . P E 2
C24G C 0.2502(9) 0.2156(10) 0.4223(8) 0.0483(8) Uani 0.392(7) 1 d DG . P E 2
C23G C 0.2570(10) 0.2523(7) 0.3634(11) 0.0483(8) Uani 0.392(7) 1 d DG . P E 2
F5G F 0.2961(7) 0.1075(10) 0.2604(8) 0.0483(8) Uani 0.392(7) 1 d D . P E 2
F4G F 0.2775(5) 0.0352(6) 0.3752(7) 0.0483(8) Uani 0.392(7) 1 d D . P E 2
F3G F 0.2472(5) 0.1057(6) 0.4826(6) 0.0483(8) Uani 0.392(7) 1 d D . P E 2
F2G F 0.2351(5) 0.2498(7) 0.4765(6) 0.0483(8) Uani 0.392(7) 1 d D . P E 2
F1G F 0.2497(11) 0.3201(8) 0.3684(14) 0.0483(8) Uani 0.392(7) 1 d D . P E 2
C20A C 0.1578(5) 0.9897(8) 0.2291(8) 0.061(3) Uani 0.739(15) 1 d . . P A 1
H20A H 0.1509 0.9466 0.2027 0.092 Uiso 0.739(15) 1 calc GR . P A 1
H20B H 0.1855 1.0089 0.2165 0.092 Uiso 0.739(15) 1 calc GR . P A 1
H20C H 0.1352 1.0256 0.2201 0.092 Uiso 0.739(15) 1 calc GR . P A 1
C19A C 0.1604(5) 0.9713(8) 0.3027(8) 0.061(3) Uani 0.739(15) 1 d . . P A 1
H19A H 0.1323 0.9516 0.3150 0.074 Uiso 0.739(15) 1 calc R . P A 1
H19B H 0.1659 1.0154 0.3291 0.074 Uiso 0.739(15) 1 calc R . P A 1
C13D C 0.1453(3) 0.4086(5) 0.2253(5) 0.0512(14) Uani 1 1 d D . . . .
H13C H 0.1284 0.3959 0.2642 0.061 Uiso 1 1 calc R . . . .
H13D H 0.1740 0.3860 0.2322 0.061 Uiso 1 1 calc R . . . .
F1F F 0.06034(16) 0.6885(3) 0.2816(3) 0.0630(4) Uani 1 1 d D . . . .
F2F F 0.00481(16) 0.5786(3) 0.2770(3) 0.0630(4) Uani 1 1 d D . . . .
F5F F -0.01991(17) 0.7963(3) 0.4481(3) 0.0630(4) Uani 1 1 d D . . . .
C27F C -0.01093(18) 0.7456(3) 0.4061(3) 0.0630(4) Uani 1 1 d D . . . .
C26F C -0.04030(15) 0.6896(3) 0.4034(3) 0.0630(4) Uani 1 1 d DG . . . .
C25F C -0.03499(16) 0.6329(3) 0.3597(3) 0.0630(4) Uani 1 1 d DG . . . .
C24F C -0.00030(19) 0.6323(3) 0.3187(3) 0.0630(4) Uani 1 1 d DG . . . .
C23F C 0.02908(16) 0.6884(3) 0.3214(3) 0.0630(4) Uani 1 1 d DG . . . .
C22F C 0.02376(16) 0.7450(3) 0.3651(3) 0.0630(4) Uani 1 1 d DG . . . .
F3F F -0.06268(16) 0.5771(3) 0.3582(3) 0.0630(4) Uani 1 1 d D . . . .
F11A F 0.1189(3) 0.8023(5) 0.2401(5) 0.0630(4) Uani 0.637(4) 1 d D U P C 1
F6A F 0.0622(5) 0.7840(6) 0.5008(8) 0.0630(4) Uani 0.511(6) 1 d D U P C 1
F15A F -0.0155(3) 0.8849(5) 0.3116(5) 0.0630(4) Uani 0.637(4) 1 d D U P C 1
N5A N 0.1058(3) 0.7745(5) 0.3794(5) 0.0630(4) Uani 1 1 d . . . . .
F4F F -0.07379(16) 0.6887(3) 0.4424(3) 0.0630(4) Uani 1 1 d D . . . .
F10A F 0.0529(4) 0.9748(8) 0.3428(6) 0.0630(4) Uani 0.511(6) 1 d D U P C 1
F12A F 0.0949(3) 0.8375(5) 0.1150(5) 0.0630(4) Uani 0.637(4) 1 d D U P C 1
F7A F 0.0552(4) 0.8830(7) 0.5968(6) 0.0630(4) Uani 0.511(6) 1 d D U P C 1
C28A C 0.0593(8) 0.8747(7) 0.4178(6) 0.0630(4) Uani 0.511(6) 1 d . U P C 1
C29A C 0.0597(7) 0.8462(5) 0.4821(7) 0.0630(4) Uani 0.511(6) 1 d DG U P C 1
C30A C 0.0562(6) 0.8910(7) 0.5370(5) 0.0630(4) Uani 0.511(6) 1 d DG U P C 1
C31A C 0.0523(6) 0.9644(7) 0.5276(6) 0.0630(4) Uani 0.511(6) 1 d DG U P C 1
C32A C 0.0519(6) 0.9929(4) 0.4634(7) 0.0630(4) Uani 0.511(6) 1 d DG U P C 1
C33A C 0.0554(7) 0.9481(7) 0.4085(5) 0.0630(4) Uani 0.511(6) 1 d DG U P C 1
B1A B 0.0606(4) 0.8111(8) 0.3640(13) 0.0630(4) Uani 0.83(7) 1 d D . P C 1
F13A F 0.0145(3) 0.8924(5) 0.0842(4) 0.0630(4) Uani 0.637(4) 1 d D U P C 1
F8A F 0.0486(3) 1.0266(6) 0.5604(6) 0.0630(4) Uani 0.511(6) 1 d D U P C 1
F9A F 0.0496(3) 1.0653(6) 0.4404(7) 0.0630(4) Uani 0.511(6) 1 d D U P C 1
C29F C 0.0579(7) 0.8336(4) 0.5002(6) 0.069(6) Uani 0.489(6) 1 d D U P C 2
C28F C 0.0601(6) 0.8673(5) 0.4385(5) 0.058(5) Uani 0.489(6) 1 d DG U P C 2
C33F C 0.0571(6) 0.9413(5) 0.4343(5) 0.057(5) Uani 0.489(6) 1 d DG U P C 2
C32F C 0.0520(6) 0.9815(4) 0.4917(6) 0.057(5) Uani 0.489(6) 1 d DG U P C 2
C31F C 0.0499(6) 0.9478(5) 0.5534(5) 0.068(6) Uani 0.489(6) 1 d DG U P C 2
C30F C 0.0528(7) 0.8738(5) 0.5576(5) 0.20(3) Uani 0.489(6) 1 d DG U P C 2
F10F F 0.0577(4) 0.9735(7) 0.3802(8) 0.087(5) Uani 0.489(6) 1 d D U P C 2
F9F F 0.0476(4) 1.0523(5) 0.4898(7) 0.0630(4) Uani 0.489(6) 1 d D U P C 2
F8F F 0.0447(4) 0.9899(6) 0.6022(6) 0.0630(4) Uani 0.489(6) 1 d D U P C 2
F7F F 0.0556(4) 0.8439(7) 0.6129(5) 0.0630(4) Uani 0.489(6) 1 d D U P C 2
F6F F 0.0659(5) 0.7645(6) 0.5078(8) 0.0630(4) Uani 0.489(6) 1 d D U P C 2
C34F C 0.0555(6) 0.8534(11) 0.3146(8) 0.0630(4) Uani 0.363(4) 1 d D U P C 2
C35F C 0.0141(5) 0.8802(11) 0.3027(9) 0.0630(4) Uani 0.363(4) 1 d G U P C 2
C36F C 0.0027(4) 0.9138(11) 0.2423(10) 0.0630(4) Uani 0.363(4) 1 d G U P C 2
C37F C 0.0327(6) 0.9207(11) 0.1937(8) 0.0630(4) Uani 0.363(4) 1 d G U P C 2
C38F C 0.0742(5) 0.8939(11) 0.2056(9) 0.0630(4) Uani 0.363(4) 1 d G U P C 2
C39F C 0.0856(4) 0.8603(11) 0.2660(10) 0.0630(4) Uani 0.363(4) 1 d G U P C 2
F15F F 0.1260(5) 0.8350(9) 0.2751(9) 0.0630(4) Uani 0.363(4) 1 d . U P C 2
F14F F 0.1053(5) 0.9066(9) 0.1681(9) 0.0630(4) Uani 0.363(4) 1 d . U P C 2
F13F F 0.0216(5) 0.9505(9) 0.1353(9) 0.0630(4) Uani 0.363(4) 1 d . U P C 2
F12F F -0.0370(5) 0.9386(9) 0.2267(10) 0.0630(4) Uani 0.363(4) 1 d . U P C 2
F11F F -0.0156(5) 0.8783(10) 0.3467(10) 0.0630(4) Uani 0.363(4) 1 d . U P C 2
Cl1 Cl -0.1297(4) 0.7186(5) 0.6021(6) 0.0916(17) Uani 0.3333 1 d D . P . .
Cl2 Cl -0.0603(4) 0.7592(5) 0.6896(6) 0.0916(17) Uani 0.3333 1 d D . P . .
Cl3 Cl -0.1288(4) 0.8574(5) 0.6476(6) 0.0916(17) Uani 0.3333 1 d D . P . .
C1S C -0.0933(7) 0.7890(10) 0.6203(13) 0.0916(17) Uani 0.3333 1 d D . P . .
H1S H -0.0766 0.8036 0.5811 0.110 Uiso 0.3333 1 calc R . P . .
C16D C 0.1392(6) 0.3471(11) 0.0446(10) 0.0512(14) Uani 0.471(13) 1 d D . P D 1
H16G H 0.1234 0.3827 0.0170 0.077 Uiso 0.471(13) 1 calc GR . P D 1
H16H H 0.1199 0.3076 0.0546 0.077 Uiso 0.471(13) 1 calc GR . P D 1
H16I H 0.1634 0.3288 0.0203 0.077 Uiso 0.471(13) 1 calc GR . P D 1
C15D C 0.1566(6) 0.3824(12) 0.1113(9) 0.0512(14) Uani 0.471(13) 1 d D . P D 1
H15E H 0.1833 0.3579 0.1281 0.061 Uiso 0.471(13) 1 calc R . P D 1
H15F H 0.1636 0.4332 0.1034 0.061 Uiso 0.471(13) 1 calc R . P D 1
C22D C 0.2787(4) 0.2133(5) 0.3038(4) 0.020(2) Uani 0.608(7) 1 d . . P E 1
C23D C 0.2649(4) 0.2419(4) 0.3631(5) 0.027(3) Uani 0.608(7) 1 d G . P E 1
C24D C 0.2623(4) 0.1986(5) 0.4193(4) 0.039(4) Uani 0.608(7) 1 d G . P E 1
C25D C 0.2735(5) 0.1269(5) 0.4162(4) 0.060(5) Uani 0.608(7) 1 d G . P E 1
C26D C 0.2874(5) 0.0984(4) 0.3569(5) 0.053(4) Uani 0.608(7) 1 d G . P E 1
C27D C 0.2900(4) 0.1416(5) 0.3007(4) 0.036(3) Uani 0.608(7) 1 d G . P E 1
F2DC F 0.2490(3) 0.2276(5) 0.4755(4) 0.0483(8) Uani 0.608(7) 1 d . . P E 1
F1DC F 0.2536(7) 0.3100(6) 0.3686(9) 0.0483(8) Uani 0.608(7) 1 d . . P E 1
F3DC F 0.2682(3) 0.0854(4) 0.4709(4) 0.0483(8) Uani 0.608(7) 1 d . . P E 1
F4DC F 0.2973(3) 0.0292(4) 0.3551(4) 0.0483(8) Uani 0.608(7) 1 d . . P E 1
F5DC F 0.3019(5) 0.1106(6) 0.2471(5) 0.0483(8) Uani 0.608(7) 1 d . . P E 1
B1C B 0.0625(10) 0.8038(12) 0.3823(11) 0.0630(4) Uani 0.17(7) 1 d D . P C 2
C18B C 0.1990(16) 0.9399(19) 0.326(2) 0.0445(19) Uani 0.261(15) 1 d . . P A 2
H18C H 0.2283 0.9563 0.3163 0.053 Uiso 0.261(15) 1 calc R . P A 2
H18D H 0.1881 0.9077 0.2898 0.053 Uiso 0.261(15) 1 calc R . P A 2
C19B C 0.1685(12) 1.0037(19) 0.3341(15) 0.0445(19) Uani 0.261(15) 1 d D . P A 2
H19C H 0.1397 0.9872 0.3463 0.053 Uiso 0.261(15) 1 calc R . P A 2
H19D H 0.1802 1.0367 0.3693 0.053 Uiso 0.261(15) 1 calc R . P A 2
C20B C 0.1656(11) 1.0405(18) 0.2660(15) 0.0445(19) Uani 0.261(15) 1 d D . P A 2
H20D H 0.1393 1.0253 0.2408 0.067 Uiso 0.261(15) 1 calc GR . P A 2
H20E H 0.1907 1.0274 0.2411 0.067 Uiso 0.261(15) 1 calc GR . P A 2
H20F H 0.1651 1.0924 0.2723 0.067 Uiso 0.261(15) 1 calc GR . P A 2
C15A C 0.0870(4) 0.5297(7) 0.5050(6) 0.077(3) Uani 1 1 d D U . . .
H15A H 0.0768 0.5451 0.5488 0.092 Uiso 1 1 calc R . . . .
H15B H 0.1168 0.5113 0.5124 0.092 Uiso 1 1 calc R . . . .
C16A C 0.0568(6) 0.4690(10) 0.4748(10) 0.138(7) Uani 1 1 d D U . . .
H16A H 0.0690 0.4496 0.4344 0.207 Uiso 1 1 calc GR . . . .
H16B H 0.0281 0.4887 0.4631 0.207 Uiso 1 1 calc GR . . . .
H16C H 0.0544 0.4308 0.5079 0.207 Uiso 1 1 calc GR . . . .


_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 C10 2.049(7) . ?
Pt1 C1 2.044(7) . ?
Pt1 C4 1.985(7) . ?
Pt1 C21 1.998(7) . ?
Pt1A C21A 1.991(8) . ?
Pt1A C1A 2.054(8) . ?
Pt1A C10A 2.029(8) . ?
Pt1A C4A 1.994(7) . ?
Pt1D C21D 2.000(7) . ?
Pt1D C10D 2.034(7) . ?
Pt1D C4D 1.993(7) . ?
Pt1D C1D 2.047(7) . ?
N2D C3D 1.370(10) . ?
N2D C5D 1.427(10) . ?
N2D C1D 1.379(9) . ?
N3D C10D 1.377(9) . ?
N3D C9D 1.426(9) . ?
N3D C11D 1.376(9) . ?
N4D C10D 1.356(9) . ?
N4D C17D 1.463(9) . ?
N4D C12D 1.382(9) . ?
N3 C10 1.358(9) . ?
N3 C9 1.420(10) . ?
N3 C11 1.374(9) . ?
C10 N4 1.330(9) . ?
C21D N5D 1.155(9) . ?
N4 C12 1.393(9) . ?
N4 C17 1.474(9) . ?
N5D B1D 1.490(11) . ?
C9 C4 1.378(10) . ?
C9 C8 1.378(10) . ?
N1 C2 1.382(9) . ?
N1 C1 1.354(9) . ?
N1 C13 1.458(9) . ?
C2 C3 1.353(11) . ?
C1 N2 1.378(9) . ?
N2 C5 1.421(10) . ?
N2 C3 1.371(10) . ?
C13 C14 1.518(10) . ?
N5 C21 1.158(9) . ?
N5 B1 1.554(9) . ?
N1D C2D 1.384(9) . ?
N1D C1D 1.350(10) . ?
N1D C13D 1.459(11) . ?
C5 C4 1.363(11) . ?
C5 C6 1.410(10) . ?
N1A C12A 1.386(10) . ?
N1A C17A 1.468(10) . ?
N1A C10A 1.353(9) . ?
N2A C11A 1.375(10) . ?
N2A C10A 1.387(9) . ?
N2A C9A 1.420(9) . ?
N3A C1A 1.376(10) . ?
N3A C5A 1.431(10) . ?
N3A C3A 1.370(10) . ?
C12 C11 1.338(11) . ?
C3D C2D 1.330(12) . ?
F9 C32 1.344(9) . ?
F10 C33 1.344(8) . ?
C32 C33 1.390(10) . ?
C32 C31 1.367(11) . ?
C33 C28 1.391(10) . ?
C5D C4D 1.364(10) . ?
C5D C6D 1.396(10) . ?
C17D C18D 1.508(10) . ?
C17 C18 1.526(10) . ?
F14 C38 1.352(8) . ?
F2 C24 1.339(8) . ?
F15 C39 1.359(8) . ?
F13 C37 1.331(9) . ?
F5 C27 1.353(8) . ?
F8 C31 1.344(9) . ?
F7 C30 1.345(9) . ?
F6D C29D 1.348(10) . ?
F4 C26 1.347(9) . ?
F1 C23 1.350(8) . ?
F6 C29 1.350(8) . ?
F9D C32D 1.338(11) . ?
F7D C30D 1.330(10) . ?
F10D C33D 1.356(9) . ?
F11 C35 1.350(8) . ?
C35 C34 1.396(9) . ?
C35 C36 1.365(11) . ?
C23 C22 1.394(10) . ?
C23 C24 1.381(10) . ?
F3 C25 1.340(9) . ?
C6A C5A 1.388(11) . ?
C6A C7A 1.399(12) . ?
N4A C2A 1.372(10) . ?
N4A C1A 1.339(10) . ?
N4A C13A 1.463(10) . ?
F12 C36 1.351(8) . ?
C27 C22 1.379(10) . ?
C27 C26 1.384(11) . ?
C11A C12A 1.331(12) . ?
C37 C38 1.376(11) . ?
C37 C36 1.389(11) . ?
C21A N5A 1.177(11) . ?
C14 C15 1.517(11) . ?
C2A C3A 1.350(12) . ?
C32D C31D 1.397(14) . ?
C32D C33D 1.381(11) . ?
C25 C24 1.381(11) . ?
C25 C26 1.373(12) . ?
C39 C38 1.370(11) . ?
C39 C34 1.383(10) . ?
C12D C11D 1.340(11) . ?
C22 B1 1.649(10) . ?
C28 C29 1.375(10) . ?
C28 B1 1.642(10) . ?
C5A C4A 1.377(10) . ?
C17A C18A 1.543(12) . ?
C17A C18B 1.59(4) . ?
C29D C28D 1.388(10) . ?
C29D C30D 1.381(12) . ?
F8D C31D 1.348(10) . ?
C6 C7 1.387(12) . ?
C4A C9A 1.375(11) . ?
C31D C30D 1.362(14) . ?
C4D C9D 1.372(10) . ?
C8 C7 1.391(12) . ?
C28D B1D 1.715(14) . ?
C28D C33D 1.387(11) . ?
C15 C16 1.529(13) . ?
C34 B1 1.645(10) . ?
B1D C34D 1.643(14) . ?
B1D C22G 1.692(11) . ?
B1D C22D 1.619(12) . ?
C31 C30 1.376(11) . ?
C9D C8D 1.389(10) . ?
C6D C7D 1.403(12) . ?
C9A C8A 1.383(11) . ?
C7D C8D 1.382(12) . ?
F15D C39D 1.356(9) . ?
F14D C38D 1.339(10) . ?
F11D C35D 1.351(9) . ?
C34D C39D 1.373(11) . ?
C34D C35D 1.392(11) . ?
C39D C38D 1.379(12) . ?
C36D C35D 1.375(11) . ?
C36D C37D 1.367(13) . ?
C36D F12D 1.366(10) . ?
C38D C37D 1.360(13) . ?
C37D F13D 1.353(10) . ?
C18 C19 1.559(11) . ?
C13A C14A 1.528(14) . ?
C20 C19 1.486(13) . ?
C29 C30 1.383(10) . ?
C7A C8A 1.392(12) . ?
C35A C34A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A F11A 1.323(9) . ?
C34A C39A 1.3900 . ?
C34A B1A 1.78(3) . ?
C39A C38A 1.3900 . ?
C39A F15A 1.312(9) . ?
C38A C37A 1.3900 . ?
C38A F14A 1.341(9) . ?
C37A C36A 1.3900 . ?
C37A F13A 1.353(9) . ?
C36A F12A 1.338(9) . ?
C19D C18D 1.519(10) . ?
C19D C20D 1.521(11) . ?
C14D C15C 1.516(18) . ?
C14D C13D 1.517(11) . ?
C14D C15D 1.510(15) . ?
C18A C19A 1.546(19) . ?
C14A C15A 1.457(13) . ?
C15C C16C 1.64(2) . ?
C22G C27G 1.3900 . ?
C22G C23G 1.3900 . ?
C27G C26G 1.3900 . ?
C27G F5G 1.358(15) . ?
C26G C25G 1.3900 . ?
C26G F4G 1.345(13) . ?
C25G C24G 1.3900 . ?
C25G F3G 1.380(13) . ?
C24G C23G 1.3900 . ?
C24G F2G 1.364(14) . ?
C23G F1G 1.295(15) . ?
C20A C19A 1.51(2) . ?
F1F C23F 1.289(6) . ?
F2F C24F 1.322(6) . ?
F5F C27F 1.306(6) . ?
C27F C26F 1.3900 . ?
C27F C22F 1.3900 . ?
C26F C25F 1.3900 . ?
C26F F4F 1.335(6) . ?
C25F C24F 1.3900 . ?
C25F F3F 1.353(7) . ?
C24F C23F 1.3900 . ?
C23F C22F 1.3900 . ?
C22F B1A 1.685(14) . ?
C22F B1C 1.65(2) . ?
F6A C29A 1.225(12) . ?
N5A B1A 1.577(18) . ?
N5A B1C 1.46(4) . ?
F10A C33A 1.403(11) . ?
F7A C30A 1.205(13) . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C28A B1A 1.61(2) . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A F8A 1.344(12) . ?
C32A C33A 1.3900 . ?
C32A F9A 1.432(12) . ?
C29F C28F 1.3900 . ?
C29F C30F 1.3900 . ?
C29F F6F 1.324(11) . ?
C28F C33F 1.3900 . ?
C28F B1C 1.64(2) . ?
C33F C32F 1.3900 . ?
C33F F10F 1.239(13) . ?
C32F C31F 1.3900 . ?
C32F F9F 1.332(11) . ?
C31F C30F 1.3900 . ?
C31F F8F 1.271(11) . ?
C30F F7F 1.236(10) . ?
C34F C35F 1.3900 . ?
C34F C39F 1.3900 . ?
C34F B1C 1.65(2) . ?
C35F C36F 1.3900 . ?
C35F F11F 1.31(2) . ?
C36F C37F 1.3900 . ?
C36F F12F 1.337(19) . ?
C37F C38F 1.3900 . ?
C37F F13F 1.32(2) . ?
C38F C39F 1.3900 . ?
C38F F14F 1.28(2) . ?
C39F F15F 1.346(19) . ?
Cl1 C1S 1.762(19) . ?
Cl2 C1S 1.766(19) . ?
Cl3 C1S 1.795(19) . ?
C16D C15D 1.557(17) . ?
C22D C23D 1.3900 . ?
C22D C27D 1.3900 . ?
C23D C24D 1.3900 . ?
C23D F1DC 1.330(11) . ?
C24D C25D 1.3900 . ?
C24D F2DC 1.333(11) . ?
C25D C26D 1.3900 . ?
C25D F3DC 1.358(10) . ?
C26D C27D 1.3900 . ?
C26D F4DC 1.333(10) . ?
C27D F5DC 1.291(12) . ?
C18B C19B 1.54(5) . ?
C19B C20B 1.524(19) . ?
C15A C16A 1.574(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C10 155.4(3) . . ?
C4 Pt1 C10 77.7(3) . . ?
C4 Pt1 C1 77.7(3) . . ?
C4 Pt1 C21 177.9(3) . . ?
C21 Pt1 C10 101.1(3) . . ?
C21 Pt1 C1 103.6(3) . . ?
C21A Pt1A C1A 103.1(3) . . ?
C21A Pt1A C10A 101.5(3) . . ?
C21A Pt1A C4A 179.2(3) . . ?
C10A Pt1A C1A 155.4(3) . . ?
C4A Pt1A C1A 77.6(3) . . ?
C4A Pt1A C10A 77.8(3) . . ?
C21D Pt1D C10D 99.9(3) . . ?
C21D Pt1D C1D 104.4(3) . . ?
C10D Pt1D C1D 155.7(3) . . ?
C4D Pt1D C21D 175.9(3) . . ?
C4D Pt1D C10D 77.7(3) . . ?
C4D Pt1D C1D 78.0(3) . . ?
C3D N2D C5D 132.9(6) . . ?
C3D N2D C1D 110.1(6) . . ?
C1D N2D C5D 117.0(6) . . ?
C10D N3D C9D 116.4(6) . . ?
C11D N3D C10D 111.2(6) . . ?
C11D N3D C9D 132.3(6) . . ?
C10D N4D C17D 124.1(6) . . ?
C10D N4D C12D 110.9(6) . . ?
C12D N4D C17D 125.0(6) . . ?
C10 N3 C9 117.1(6) . . ?
C10 N3 C11 111.1(6) . . ?
C11 N3 C9 131.8(6) . . ?
N3 C10 Pt1 114.7(5) . . ?
N4 C10 Pt1 140.4(5) . . ?
N4 C10 N3 104.9(6) . . ?
N5D C21D Pt1D 176.3(6) . . ?
C10 N4 C12 110.7(6) . . ?
C10 N4 C17 125.1(6) . . ?
C12 N4 C17 123.7(6) . . ?
C21D N5D B1D 172.6(8) . . ?
C4 C9 N3 110.8(6) . . ?
C4 C9 C8 121.0(7) . . ?
C8 C9 N3 128.1(7) . . ?
C2 N1 C13 123.5(6) . . ?
C1 N1 C2 110.9(6) . . ?
C1 N1 C13 125.6(6) . . ?
C3 C2 N1 107.3(7) . . ?
N1 C1 Pt1 141.1(5) . . ?
N1 C1 N2 104.2(6) . . ?
N2 C1 Pt1 114.6(5) . . ?
C1 N2 C5 116.3(6) . . ?
C3 N2 C1 111.0(6) . . ?
C3 N2 C5 132.7(6) . . ?
N3D C10D Pt1D 115.1(5) . . ?
N4D C10D Pt1D 141.2(5) . . ?
N4D C10D N3D 103.7(6) . . ?
N1 C13 C14 112.1(6) . . ?
C21 N5 B1 172.5(7) . . ?
C2D N1D C13D 125.5(7) . . ?
C1D N1D C2D 109.1(7) . . ?
C1D N1D C13D 125.3(6) . . ?
C4 C5 N2 111.3(6) . . ?
C4 C5 C6 121.2(7) . . ?
C6 C5 N2 127.5(7) . . ?
C12A N1A C17A 123.6(7) . . ?
C10A N1A C12A 111.1(6) . . ?
C10A N1A C17A 125.2(7) . . ?
C11A N2A C10A 112.0(6) . . ?
C11A N2A C9A 130.8(7) . . ?
C10A N2A C9A 117.1(6) . . ?
C1A N3A C5A 117.5(6) . . ?
C3A N3A C1A 110.8(7) . . ?
C3A N3A C5A 131.7(7) . . ?
C11 C12 N4 106.9(6) . . ?
C12 C11 N3 106.4(6) . . ?
C2D C3D N2D 106.7(6) . . ?
F9 C32 C33 120.4(7) . . ?
F9 C32 C31 119.8(7) . . ?
C31 C32 C33 119.8(7) . . ?
F10 C33 C32 116.0(6) . . ?
F10 C33 C28 120.9(6) . . ?
C28 C33 C32 123.2(7) . . ?
C4D C5D N2D 111.0(6) . . ?
C4D C5D C6D 121.1(8) . . ?
C6D C5D N2D 127.8(7) . . ?
N4D C17D C18D 113.8(6) . . ?
N4 C17 C18 112.9(6) . . ?
F11 C35 C34 118.7(6) . . ?
F11 C35 C36 117.2(6) . . ?
C36 C35 C34 124.0(7) . . ?
F1 C23 C22 119.7(6) . . ?
F1 C23 C24 116.0(6) . . ?
C24 C23 C22 124.3(7) . . ?
C5A C6A C7A 118.0(8) . . ?
C2A N4A C13A 125.6(7) . . ?
C1A N4A C2A 110.3(7) . . ?
C1A N4A C13A 123.8(7) . . ?
C3D C2D N1D 108.7(7) . . ?
F5 C27 C22 120.7(6) . . ?
F5 C27 C26 115.9(7) . . ?
C22 C27 C26 123.5(7) . . ?
C12A C11A N2A 105.8(7) . . ?
F13 C37 C38 121.7(7) . . ?
F13 C37 C36 121.0(7) . . ?
C38 C37 C36 117.3(7) . . ?
N5A C21A Pt1A 179.1(9) . . ?
C15 C14 C13 112.9(6) . . ?
C3A C2A N4A 108.2(7) . . ?
C11A C12A N1A 108.3(7) . . ?
F9D C32D C31D 120.4(8) . . ?
F9D C32D C33D 121.3(8) . . ?
C33D C32D C31D 118.3(9) . . ?
F3 C25 C24 119.7(7) . . ?
F3 C25 C26 121.2(7) . . ?
C26 C25 C24 119.1(7) . . ?
F15 C39 C38 115.2(6) . . ?
F15 C39 C34 120.5(6) . . ?
C38 C39 C34 124.2(6) . . ?
C11D C12D N4D 107.6(6) . . ?
N3A C1A Pt1A 114.3(5) . . ?
N4A C1A Pt1A 140.7(6) . . ?
N4A C1A N3A 104.9(6) . . ?
C23 C22 B1 118.8(6) . . ?
C27 C22 C23 114.1(6) . . ?
C27 C22 B1 127.0(6) . . ?
F2 C24 C23 120.6(6) . . ?
F2 C24 C25 120.5(6) . . ?
C23 C24 C25 118.8(7) . . ?
C33 C28 B1 126.3(6) . . ?
C29 C28 C33 114.2(7) . . ?
C29 C28 B1 119.1(6) . . ?
C6A C5A N3A 128.5(7) . . ?
C4A C5A N3A 110.0(6) . . ?
C4A C5A C6A 121.4(8) . . ?
N1A C17A C18A 110.1(9) . . ?
N1A C17A C18B 116.1(18) . . ?
N1A C10A Pt1A 142.5(6) . . ?
N1A C10A N2A 102.8(6) . . ?
N2A C10A Pt1A 114.7(5) . . ?
C9 C4 Pt1 119.6(5) . . ?
C5 C4 Pt1 120.1(5) . . ?
C5 C4 C9 120.2(7) . . ?
F6D C29D C28D 120.7(7) . . ?
F6D C29D C30D 115.2(7) . . ?
C30D C29D C28D 124.2(8) . . ?
F14 C38 C37 119.0(7) . . ?
F14 C38 C39 120.4(7) . . ?
C39 C38 C37 120.7(7) . . ?
C7 C6 C5 116.9(8) . . ?
C5A C4A Pt1A 120.5(6) . . ?
C9A C4A Pt1A 120.3(5) . . ?
C9A C4A C5A 119.1(7) . . ?
F8D C31D C32D 118.7(10) . . ?
F8D C31D C30D 122.2(9) . . ?
C30D C31D C32D 119.0(8) . . ?
C2A C3A N3A 105.8(7) . . ?
C5D C4D Pt1D 119.9(5) . . ?
C5D C4D C9D 120.1(7) . . ?
C9D C4D Pt1D 119.9(5) . . ?
N5 C21 Pt1 177.8(6) . . ?
C9 C8 C7 118.1(7) . . ?
C29D C28D B1D 128.4(7) . . ?
C33D C28D C29D 113.2(7) . . ?
C33D C28D B1D 118.4(6) . . ?
C14 C15 C16 113.8(7) . . ?
C35 C34 B1 118.5(6) . . ?
C39 C34 C35 113.4(6) . . ?
C39 C34 B1 127.8(6) . . ?
N5D B1D C28D 103.4(7) . . ?
N5D B1D C34D 111.6(7) . . ?
N5D B1D C22G 110.7(10) . . ?
N5D B1D C22D 115.8(8) . . ?
C34D B1D C28D 108.4(7) . . ?
C34D B1D C22G 103.9(13) . . ?
C22G B1D C28D 119.0(13) . . ?
C22D B1D C28D 111.7(8) . . ?
C22D B1D C34D 105.9(8) . . ?
F7D C30D C29D 121.2(9) . . ?
F7D C30D C31D 118.8(8) . . ?
C31D C30D C29D 120.1(8) . . ?
C32 C31 C30 119.3(7) . . ?
F8 C31 C32 120.2(7) . . ?
F8 C31 C30 120.6(7) . . ?
F4 C26 C27 120.4(8) . . ?
F4 C26 C25 119.5(7) . . ?
C25 C26 C27 120.1(7) . . ?
C4D C9D N3D 110.8(6) . . ?
C4D C9D C8D 122.0(7) . . ?
C8D C9D N3D 127.2(7) . . ?
C5D C6D C7D 116.9(7) . . ?
C35 C36 C37 120.4(7) . . ?
F12 C36 C35 120.7(6) . . ?
F12 C36 C37 118.8(7) . . ?
C4A C9A N2A 110.2(6) . . ?
C4A C9A C8A 121.9(7) . . ?
C8A C9A N2A 127.9(8) . . ?
C8D C7D C6D 123.1(7) . . ?
C7D C8D C9D 116.7(8) . . ?
C6 C7 C8 122.5(7) . . ?
C2 C3 N2 106.6(6) . . ?
C39D C34D B1D 117.3(7) . . ?
C39D C34D C35D 113.4(7) . . ?
C35D C34D B1D 129.1(7) . . ?
F15D C39D C34D 118.9(7) . . ?
F15D C39D C38D 116.4(7) . . ?
C34D C39D C38D 124.7(8) . . ?
C37D C36D C35D 119.9(8) . . ?
C37D C36D F12D 120.2(8) . . ?
F12D C36D C35D 119.8(8) . . ?
F11D C35D C34D 122.0(6) . . ?
F11D C35D C36D 114.5(7) . . ?
C36D C35D C34D 123.6(8) . . ?
N2D C1D Pt1D 114.1(5) . . ?
N1D C1D Pt1D 140.6(5) . . ?
N1D C1D N2D 105.3(6) . . ?
F10D C33D C32D 115.9(7) . . ?
F10D C33D C28D 118.9(6) . . ?
C32D C33D C28D 125.2(8) . . ?
F14D C38D C39D 120.2(8) . . ?
F14D C38D C37D 120.5(8) . . ?
C37D C38D C39D 119.3(8) . . ?
C12D C11D N3D 106.6(6) . . ?
C38D C37D C36D 119.1(8) . . ?
F13D C37D C36D 118.7(8) . . ?
F13D C37D C38D 122.2(9) . . ?
C17 C18 C19 114.4(7) . . ?
N4A C13A C14A 109.1(7) . . ?
C20 C19 C18 113.8(8) . . ?
F6 C29 C28 119.9(6) . . ?
F6 C29 C30 115.7(6) . . ?
C28 C29 C30 124.3(7) . . ?
N5 B1 C22 107.8(5) . . ?
N5 B1 C28 102.5(5) . . ?
N5 B1 C34 110.1(6) . . ?
C28 B1 C22 114.6(6) . . ?
C28 B1 C34 116.4(6) . . ?
C34 B1 C22 105.1(5) . . ?
C8A C7A C6A 121.4(7) . . ?
C9A C8A C7A 118.0(8) . . ?
F7 C30 C31 119.5(7) . . ?
F7 C30 C29 121.4(7) . . ?
C31 C30 C29 119.1(7) . . ?
C34A C35A C36A 120.0 . . ?
F11A C35A C34A 122.7(8) . . ?
F11A C35A C36A 117.3(8) . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A B1A 125.0(8) . . ?
C39A C34A B1A 114.5(7) . . ?
C38A C39A C34A 120.0 . . ?
F15A C39A C34A 122.4(8) . . ?
F15A C39A C38A 117.6(8) . . ?
C39A C38A C37A 120.0 . . ?
F14A C38A C39A 121.4(8) . . ?
F14A C38A C37A 118.6(8) . . ?
C36A C37A C38A 120.0 . . ?
F13A C37A C38A 120.4(8) . . ?
F13A C37A C36A 119.4(8) . . ?
C37A C36A C35A 120.0 . . ?
F12A C36A C35A 119.3(8) . . ?
F12A C36A C37A 120.7(8) . . ?
C18D C19D C20D 112.0(7) . . ?
C13D C14D C15C 120.7(9) . . ?
C15D C14D C13D 103.4(10) . . ?
C17D C18D C19D 115.0(6) . . ?
C17A C18A C19A 111.2(12) . . ?
C15A C14A C13A 114.5(10) . . ?
C14D C15C C16C 104.2(13) . . ?
C27G C22G B1D 118.1(14) . . ?
C27G C22G C23G 120.0 . . ?
C23G C22G B1D 121.5(14) . . ?
C26G C27G C22G 120.0 . . ?
F5G C27G C22G 120.6(16) . . ?
F5G C27G C26G 119.4(16) . . ?
C27G C26G C25G 120.0 . . ?
F4G C26G C27G 120.9(16) . . ?
F4G C26G C25G 118.6(15) . . ?
C24G C25G C26G 120.0 . . ?
F3G C25G C26G 120.4(15) . . ?
F3G C25G C24G 119.2(15) . . ?
C25G C24G C23G 120.0 . . ?
F2G C24G C25G 119.0(15) . . ?
F2G C24G C23G 121.0(15) . . ?
C24G C23G C22G 120.0 . . ?
F1G C23G C22G 127(2) . . ?
F1G C23G C24G 112.6(19) . . ?
C20A C19A C18A 112.3(12) . . ?
N1D C13D C14D 115.5(8) . . ?
F5F C27F C26F 114.2(5) . . ?
F5F C27F C22F 125.8(5) . . ?
C26F C27F C22F 120.0 . . ?
C25F C26F C27F 120.0 . . ?
F4F C26F C27F 121.2(5) . . ?
F4F C26F C25F 118.8(5) . . ?
C26F C25F C24F 120.0 . . ?
F3F C25F C26F 120.4(5) . . ?
F3F C25F C24F 119.6(5) . . ?
F2F C24F C25F 120.1(5) . . ?
F2F C24F C23F 119.9(5) . . ?
C23F C24F C25F 120.0 . . ?
F1F C23F C24F 119.5(5) . . ?
F1F C23F C22F 120.4(5) . . ?
C24F C23F C22F 120.0 . . ?
C27F C22F B1A 123.4(8) . . ?
C27F C22F B1C 116.9(10) . . ?
C23F C22F C27F 120.0 . . ?
C23F C22F B1A 116.6(8) . . ?
C23F C22F B1C 121.9(11) . . ?
C21A N5A B1A 178.4(11) . . ?
C21A N5A B1C 165.1(14) . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A B1A 109.5(13) . . ?
C33A C28A B1A 130.4(13) . . ?
F6A C29A C28A 130.1(13) . . ?
F6A C29A C30A 109.9(13) . . ?
C30A C29A C28A 120.0 . . ?
F7A C30A C29A 135.6(12) . . ?
F7A C30A C31A 104.4(12) . . ?
C31A C30A C29A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
F8A C31A C30A 143.1(11) . . ?
F8A C31A C32A 96.9(11) . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A F9A 131.1(11) . . ?
C33A C32A F9A 108.9(11) . . ?
C28A C33A F10A 118.6(11) . . ?
C32A C33A F10A 121.4(12) . . ?
C32A C33A C28A 120.0 . . ?
C22F B1A C34A 101.2(12) . . ?
N5A B1A C34A 114.0(13) . . ?
N5A B1A C22F 106.0(11) . . ?
N5A B1A C28A 104.3(15) . . ?
C28A B1A C34A 112.0(12) . . ?
C28A B1A C22F 119.5(14) . . ?
C28F C29F C30F 120.0 . . ?
F6F C29F C28F 121.8(8) . . ?
F6F C29F C30F 117.6(8) . . ?
C29F C28F B1C 106.5(10) . . ?
C33F C28F C29F 120.0 . . ?
C33F C28F B1C 133.4(11) . . ?
C28F C33F C32F 120.0 . . ?
F10F C33F C28F 122.3(8) . . ?
F10F C33F C32F 117.6(8) . . ?
C31F C32F C33F 120.0 . . ?
F9F C32F C33F 122.1(7) . . ?
F9F C32F C31F 117.9(7) . . ?
C32F C31F C30F 120.0 . . ?
F8F C31F C32F 114.4(8) . . ?
F8F C31F C30F 125.6(8) . . ?
C31F C30F C29F 120.0 . . ?
F7F C30F C29F 119.1(8) . . ?
F7F C30F C31F 120.4(8) . . ?
C35F C34F C39F 120.0 . . ?
C35F C34F B1C 115.0(16) . . ?
C39F C34F B1C 124.3(16) . . ?
C34F C35F C36F 120.0 . . ?
F11F C35F C34F 123.8(15) . . ?
F11F C35F C36F 116.2(15) . . ?
C35F C36F C37F 120.0 . . ?
F12F C36F C35F 123.1(15) . . ?
F12F C36F C37F 116.9(15) . . ?
C38F C37F C36F 120.0 . . ?
F13F C37F C36F 120.1(14) . . ?
F13F C37F C38F 119.9(14) . . ?
C37F C38F C39F 120.0 . . ?
F14F C38F C37F 123.8(15) . . ?
F14F C38F C39F 115.5(15) . . ?
C38F C39F C34F 120.0 . . ?
F15F C39F C34F 122.2(15) . . ?
F15F C39F C38F 117.8(15) . . ?
Cl1 C1S Cl2 105.2(13) . . ?
Cl1 C1S Cl3 101.4(12) . . ?
Cl2 C1S Cl3 109.0(14) . . ?
C14D C15D C16D 109.4(14) . . ?
C23D C22D B1D 122.9(7) . . ?
C23D C22D C27D 120.0 . . ?
C27D C22D B1D 116.3(7) . . ?
C22D C23D C24D 120.0 . . ?
F1DC C23D C22D 122.3(10) . . ?
F1DC C23D C24D 117.7(10) . . ?
C23D C24D C25D 120.0 . . ?
F2DC C24D C23D 118.6(7) . . ?
F2DC C24D C25D 121.4(7) . . ?
C26D C25D C24D 120.0 . . ?
F3DC C25D C24D 118.3(7) . . ?
F3DC C25D C26D 121.6(7) . . ?
C25D C26D C27D 120.0 . . ?
F4DC C26D C25D 118.7(7) . . ?
F4DC C26D C27D 121.3(7) . . ?
C26D C27D C22D 120.0 . . ?
F5DC C27D C22D 123.8(8) . . ?
F5DC C27D C26D 116.2(8) . . ?
N5A B1C C22F 113.8(16) . . ?
N5A B1C C28F 112.3(16) . . ?
N5A B1C C34F 105.0(17) . . ?
C28F B1C C22F 124(2) . . ?
C28F B1C C34F 98.3(16) . . ?
C34F B1C C22F 98.2(15) . . ?
C19B C18B C17A 104(3) . . ?
C20B C19B C18B 105(3) . . ?
C14A C15A C16A 109.8(11) . . ?

_olex2_exptl_crystal_mounting_method CHCl3/Pentane
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cxy179_0m
_database_code_depnum_ccdc_archive 'CCDC 1858581'
loop_
_audit_author_name
_audit_author_address
'Chen YANG'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2018-07-26 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H40 B N5 Pt'
_chemical_formula_sum            'C39 H40 B N5 Pt'
_chemical_formula_weight         784.66
_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 0.0181 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'
B B 0.0090 0.0039 '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'
Pt Pt -4.5932 6.9264 '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                   9.3296(4)
_cell_length_b                   18.5086(9)
_cell_length_c                   19.5455(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.7823(10)
_cell_angle_gamma                90
_cell_volume                     3291.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.38
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.244
_exptl_absorpt_correction_T_max  0.3190
_exptl_absorpt_correction_T_min  0.1916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1303 before and 0.1070 after correction.
The Ratio of minimum to maximum transmission is 0.6006.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_recrystallization_method 'vapor diffucion'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35017
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.571
_diffrn_reflns_theta_min         4.640
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5842
_reflns_number_total             5852
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.505
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.128
_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)+(0.0565P)²+9.2294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1057
_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.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.38423(2) 0.58731(2) 0.07374(2) 0.01105(10) Uani 1 1 d . . . . .
N1 N 0.2557(4) 0.50126(19) 0.18839(19) 0.0172(7) Uani 1 1 d . . . . .
N2 N 0.1794(4) 0.47092(18) 0.08001(18) 0.0150(7) Uani 1 1 d . . . . .
N3 N 0.4218(4) 0.58468(17) -0.0697(2) 0.0157(8) Uani 1 1 d . . . . .
N4 N 0.5675(4) 0.67054(19) -0.02249(18) 0.0149(7) Uani 1 1 d . . . . .
N5 N 0.5240(4) 0.69805(19) 0.19291(18) 0.0158(7) Uani 1 1 d . . . . .
C1 C 0.2673(4) 0.5198(2) 0.1227(2) 0.0137(8) Uani 1 1 d . . . . .
C2 C 0.1631(5) 0.4421(2) 0.1866(2) 0.0203(9) Uani 1 1 d . . . . .
H2 H 0.1377 0.4192 0.2258 0.024 Uiso 1 1 calc R . . . .
C3 C 0.1160(5) 0.4233(2) 0.1182(3) 0.0182(9) Uani 1 1 d . . . . .
H3 H 0.0516 0.3847 0.1003 0.022 Uiso 1 1 calc R . . . .
C4 C 0.2854(4) 0.5229(2) -0.0040(2) 0.0134(8) Uani 1 1 d . . . . .
C5 C 0.1880(4) 0.4711(2) 0.0084(2) 0.0153(8) Uani 1 1 d . . . . .
C6 C 0.1182(5) 0.4245(2) -0.0443(3) 0.0190(10) Uani 1 1 d . . . . .
H6 H 0.0496 0.3895 -0.0360 0.023 Uiso 1 1 calc R . . . .
C7 C 0.1531(5) 0.4313(3) -0.1100(3) 0.0224(10) Uani 1 1 d . . . . .
H7 H 0.1076 0.3999 -0.1469 0.027 Uiso 1 1 calc R . . . .
C8 C 0.2527(5) 0.4828(2) -0.1230(2) 0.0201(9) Uani 1 1 d . . . . .
H8 H 0.2758 0.4863 -0.1678 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3168(5) 0.5286(2) -0.0695(2) 0.0152(8) Uani 1 1 d . . . . .
C10 C 0.4895(5) 0.6096(2) -0.1214(2) 0.0183(9) Uani 1 1 d . . . . .
H10 H 0.4751 0.5922 -0.1681 0.022 Uiso 1 1 calc R . . . .
C11 C 0.5807(5) 0.6637(2) -0.0920(2) 0.0174(8) Uani 1 1 d . . . . .
H11 H 0.6421 0.6918 -0.1145 0.021 Uiso 1 1 calc R . . . .
C12 C 0.4705(4) 0.6225(2) -0.0081(2) 0.0133(8) Uani 1 1 d . . . . .
C13 C 0.3322(5) 0.5357(2) 0.2534(2) 0.0182(9) Uani 1 1 d . . . . .
H13A H 0.2599 0.5484 0.2817 0.022 Uiso 1 1 calc R . . . .
H13B H 0.3782 0.5810 0.2421 0.022 Uiso 1 1 calc R . . . .
C14 C 0.4492(5) 0.4876(3) 0.2964(2) 0.0234(10) Uani 1 1 d . . . . .
H14A H 0.5301 0.4818 0.2715 0.028 Uiso 1 1 calc R . . . .
H14B H 0.4068 0.4393 0.3008 0.028 Uiso 1 1 calc R . . . .
C15 C 0.5118(5) 0.5182(3) 0.3701(2) 0.0248(10) Uani 1 1 d . . . . .
H15A H 0.5625 0.5644 0.3656 0.030 Uiso 1 1 calc R . . . .
H15B H 0.4295 0.5287 0.3930 0.030 Uiso 1 1 calc R . . . .
C16 C 0.6193(5) 0.4672(3) 0.4168(3) 0.0304(12) Uani 1 1 d . . . . .
H16A H 0.7062 0.4606 0.3970 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.5717 0.4204 0.4194 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.6491 0.4878 0.4640 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.6428(5) 0.7259(2) 0.0262(2) 0.0166(8) Uani 1 1 d . . . . .
H17A H 0.7357 0.7394 0.0130 0.020 Uiso 1 1 calc R . . . .
H17B H 0.6678 0.7056 0.0742 0.020 Uiso 1 1 calc R . . . .
C18 C 0.5493(5) 0.7930(2) 0.0259(2) 0.0184(9) Uani 1 1 d . . . . .
H18A H 0.4538 0.7785 0.0359 0.022 Uiso 1 1 calc R . . . .
H18B H 0.5987 0.8252 0.0644 0.022 Uiso 1 1 calc R . . . .
C19 C 0.5204(5) 0.8351(3) -0.0422(2) 0.0222(9) Uani 1 1 d . . . . .
H19A H 0.4809 0.8020 -0.0816 0.027 Uiso 1 1 calc R . . . .
H19B H 0.6143 0.8550 -0.0495 0.027 Uiso 1 1 calc R . . . .
C20 C 0.4125(6) 0.8966(3) -0.0427(3) 0.0255(10) Uani 1 1 d . . . . .
H20A H 0.3948 0.9212 -0.0881 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.4534 0.9309 -0.0053 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.3196 0.8772 -0.0349 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.5747(5) 0.7504(2) 0.3202(2) 0.0153(8) Uani 1 1 d . . . . .
C22 C 0.4470(5) 0.7187(2) 0.3317(2) 0.0206(9) Uani 1 1 d . . . . .
H22 H 0.3771 0.7006 0.2925 0.025 Uiso 1 1 calc R . . . .
C23 C 0.4174(5) 0.7122(3) 0.3982(3) 0.0237(10) Uani 1 1 d . . . . .
H23 H 0.3282 0.6906 0.4035 0.028 Uiso 1 1 calc R . . . .
C24 C 0.5171(5) 0.7371(2) 0.4564(2) 0.0206(9) Uani 1 1 d . . . . .
H24 H 0.4991 0.7315 0.5021 0.025 Uiso 1 1 calc R . . . .
C25 C 0.6447(5) 0.7706(3) 0.4467(2) 0.0206(9) Uani 1 1 d . . . . .
H25 H 0.7133 0.7894 0.4860 0.025 Uiso 1 1 calc R . . . .
C26 C 0.6724(5) 0.7767(2) 0.3801(2) 0.0179(9) Uani 1 1 d . . . . .
H26 H 0.7607 0.7994 0.3748 0.021 Uiso 1 1 calc R . . . .
C27 C 0.5338(5) 0.8360(2) 0.2076(2) 0.0156(8) Uani 1 1 d . . . . .
C28 C 0.3959(5) 0.8401(2) 0.1614(2) 0.0186(9) Uani 1 1 d . . . . .
H28 H 0.3391 0.7973 0.1506 0.022 Uiso 1 1 calc R . . . .
C29 C 0.3398(6) 0.9049(2) 0.1310(3) 0.0220(10) Uani 1 1 d . . . . .
H29 H 0.2458 0.9058 0.0999 0.026 Uiso 1 1 calc R . . . .
C30 C 0.4200(5) 0.9683(3) 0.1455(2) 0.0228(10) Uani 1 1 d . . . . .
H30 H 0.3827 1.0123 0.1235 0.027 Uiso 1 1 calc R . . . .
C31 C 0.5539(5) 0.9667(3) 0.1921(2) 0.0224(10) Uani 1 1 d . . . . .
H31 H 0.6091 1.0099 0.2031 0.027 Uiso 1 1 calc R . . . .
C32 C 0.6090(5) 0.9015(2) 0.2233(2) 0.0188(9) Uani 1 1 d . . . . .
H32 H 0.7006 0.9017 0.2564 0.023 Uiso 1 1 calc R . . . .
C33 C 0.7772(4) 0.7492(2) 0.2383(2) 0.0145(8) Uani 1 1 d . . . . .
C34 C 0.8591(5) 0.6925(2) 0.2740(2) 0.0192(9) Uani 1 1 d . . . . .
H34 H 0.8160 0.6640 0.3045 0.023 Uiso 1 1 calc R . . . .
C35 C 0.9995(5) 0.6753(3) 0.2675(2) 0.0239(10) Uani 1 1 d . . . . .
H35 H 1.0514 0.6367 0.2940 0.029 Uiso 1 1 calc R . . . .
C36 C 1.0643(5) 0.7151(3) 0.2220(2) 0.0250(10) Uani 1 1 d . . . . .
H36 H 1.1598 0.7031 0.2161 0.030 Uiso 1 1 calc R . . . .
C37 C 0.9884(5) 0.7721(3) 0.1856(3) 0.0248(10) Uani 1 1 d . . . . .
H37 H 1.0321 0.8000 0.1548 0.030 Uiso 1 1 calc R . . . .
C38 C 0.8477(5) 0.7889(2) 0.1937(2) 0.0209(9) Uani 1 1 d . . . . .
H38 H 0.7975 0.8286 0.1684 0.025 Uiso 1 1 calc R . . . .
C39 C 0.4763(4) 0.6560(2) 0.1511(2) 0.0143(8) Uani 1 1 d . . . . .
B1 B 0.6055(5) 0.7609(3) 0.2413(3) 0.0153(9) 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 C1 2.033(4) . ?
Pt1 C4 1.990(4) . ?
Pt1 C12 2.050(4) . ?
Pt1 C39 2.016(4) . ?
N1 C1 1.355(5) . ?
N1 C2 1.391(6) . ?
N1 C13 1.459(6) . ?
N2 C1 1.372(5) . ?
N2 C3 1.371(6) . ?
N2 C5 1.419(5) . ?
N3 C9 1.428(6) . ?
N3 C10 1.383(6) . ?
N3 C12 1.381(5) . ?
N4 C11 1.397(5) . ?
N4 C12 1.342(5) . ?
N4 C17 1.467(5) . ?
N5 C39 1.145(6) . ?
N5 B1 1.584(6) . ?
C2 C3 1.357(7) . ?
C4 C5 1.380(6) . ?
C4 C9 1.379(6) . ?
C5 C6 1.390(6) . ?
C6 C7 1.399(8) . ?
C7 C8 1.393(7) . ?
C8 C9 1.374(6) . ?
C10 C11 1.357(7) . ?
C13 C14 1.510(6) . ?
C14 C15 1.538(6) . ?
C15 C16 1.525(7) . ?
C17 C18 1.517(6) . ?
C18 C19 1.515(6) . ?
C19 C20 1.517(6) . ?
C21 C22 1.390(6) . ?
C21 C26 1.402(6) . ?
C21 B1 1.641(6) . ?
C22 C23 1.393(6) . ?
C23 C24 1.380(7) . ?
C24 C25 1.392(7) . ?
C25 C26 1.388(6) . ?
C27 C28 1.401(6) . ?
C27 C32 1.400(6) . ?
C27 B1 1.618(6) . ?
C28 C29 1.389(6) . ?
C29 C30 1.386(7) . ?
C30 C31 1.374(7) . ?
C31 C32 1.397(6) . ?
C33 C34 1.391(6) . ?
C33 C38 1.409(6) . ?
C33 B1 1.631(6) . ?
C34 C35 1.380(6) . ?
C35 C36 1.392(7) . ?
C36 C37 1.377(7) . ?
C37 C38 1.392(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C12 155.17(16) . . ?
C4 Pt1 C1 77.58(16) . . ?
C4 Pt1 C12 77.90(16) . . ?
C4 Pt1 C39 177.21(15) . . ?
C39 Pt1 C1 102.60(16) . . ?
C39 Pt1 C12 102.08(16) . . ?
C1 N1 C2 110.7(4) . . ?
C1 N1 C13 126.1(4) . . ?
C2 N1 C13 123.1(4) . . ?
C1 N2 C5 116.3(3) . . ?
C3 N2 C1 111.3(4) . . ?
C3 N2 C5 131.6(4) . . ?
C10 N3 C9 132.0(4) . . ?
C12 N3 C9 117.4(4) . . ?
C12 N3 C10 110.6(4) . . ?
C11 N4 C17 124.2(3) . . ?
C12 N4 C11 110.7(3) . . ?
C12 N4 C17 125.1(3) . . ?
C39 N5 B1 170.2(4) . . ?
N1 C1 Pt1 139.9(3) . . ?
N1 C1 N2 104.4(3) . . ?
N2 C1 Pt1 115.4(3) . . ?
C3 C2 N1 106.9(4) . . ?
C2 C3 N2 106.7(4) . . ?
C5 C4 Pt1 119.6(3) . . ?
C9 C4 Pt1 120.4(3) . . ?
C9 C4 C5 120.0(4) . . ?
C4 C5 N2 111.0(4) . . ?
C4 C5 C6 121.3(4) . . ?
C6 C5 N2 127.6(4) . . ?
C5 C6 C7 117.3(4) . . ?
C8 C7 C6 121.9(4) . . ?
C9 C8 C7 118.6(4) . . ?
C4 C9 N3 110.2(4) . . ?
C8 C9 N3 129.0(4) . . ?
C8 C9 C4 120.8(4) . . ?
C11 C10 N3 106.4(4) . . ?
C10 C11 N4 107.2(4) . . ?
N3 C12 Pt1 114.2(3) . . ?
N4 C12 Pt1 140.7(3) . . ?
N4 C12 N3 105.1(3) . . ?
N1 C13 C14 112.4(3) . . ?
C13 C14 C15 112.5(4) . . ?
C16 C15 C14 113.3(4) . . ?
N4 C17 C18 112.1(3) . . ?
C19 C18 C17 114.5(4) . . ?
C18 C19 C20 112.4(4) . . ?
C22 C21 C26 115.7(4) . . ?
C22 C21 B1 122.4(4) . . ?
C26 C21 B1 121.8(4) . . ?
C21 C22 C23 122.8(4) . . ?
C24 C23 C22 120.3(4) . . ?
C23 C24 C25 118.5(4) . . ?
C26 C25 C24 120.4(4) . . ?
C25 C26 C21 122.3(4) . . ?
C28 C27 B1 123.1(4) . . ?
C32 C27 C28 116.1(4) . . ?
C32 C27 B1 120.8(4) . . ?
C29 C28 C27 121.8(4) . . ?
C30 C29 C28 120.6(5) . . ?
C31 C30 C29 119.1(4) . . ?
C30 C31 C32 120.1(4) . . ?
C31 C32 C27 122.2(4) . . ?
C34 C33 C38 115.0(4) . . ?
C34 C33 B1 121.2(4) . . ?
C38 C33 B1 123.3(4) . . ?
C35 C34 C33 123.7(4) . . ?
C34 C35 C36 119.4(4) . . ?
C37 C36 C35 119.3(4) . . ?
C36 C37 C38 120.2(4) . . ?
C37 C38 C33 122.3(4) . . ?
N5 C39 Pt1 176.1(4) . . ?
N5 B1 C21 108.3(3) . . ?
N5 B1 C27 106.7(3) . . ?
N5 B1 C33 103.0(3) . . ?
C27 B1 C21 110.0(3) . . ?
C27 B1 C33 114.9(3) . . ?
C33 B1 C21 113.3(3) . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_david162_0m-p-1
_database_code_depnum_ccdc_archive 'CCDC 1858580'
loop_
_audit_author_name
_audit_author_address
'Chen YANG'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2018-07-26 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H24 B F18 N5 Pt'
_chemical_formula_sum            'C40 H24 B F18 N5 Pt'
_chemical_formula_weight         1122.54
_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 0.0181 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'
B B 0.0090 0.0039 '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'
Pt Pt -4.5932 6.9264 '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                   14.8125(18)
_cell_length_b                   18.029(2)
_cell_length_c                   18.136(2)
_cell_angle_alpha                117.285(2)
_cell_angle_beta                 100.039(3)
_cell_angle_gamma                105.794(3)
_cell_volume                     3880.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.44
_cell_measurement_theta_min      3.47
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.087
_exptl_absorpt_coefficient_mu    7.925
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.6443.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            61739
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.693
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12688
_reflns_number_total             13358
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         13358
_refine_ls_number_restraints     1028
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.122
_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)+46.8510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1120
_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
 F19-C53 = F19-C53 = F21-C53 = F21A-C53 = F20-C53 = F20A-C53
 1.33 with sigma of 0.02
 F21B-C53 = F19-C53 = F19B-C53
 1.33 with sigma of 0.02
 F20B-C53 = F19A-C53
 1.33 with sigma of 0.02
 F21-F19
 2.13 with sigma of 0.04
 F21-F20
 2.13 with sigma of 0.04
 F20-F19
 2.13 with sigma of 0.04
 F21A-F19
 2.13 with sigma of 0.04
 F21A-F20A
 2.13 with sigma of 0.04
 F20A-F19
 2.13 with sigma of 0.04
 F21B-F19B
 2.13 with sigma of 0.04
 F21B-F19
 2.13 with sigma of 0.04
 F19B-F19
 2.13 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(F20B) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F19B)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F21B) \\sim Ueq,
Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F21A) = Uanis(F21) = Uanis(F19) = Uanis(F19) = Uanis(F20A) = Uanis(F20) =
Uanis(C53) = Uanis(F21B) = Uanis(F19B) = Uanis(F19)
4. Others
 Sof(F21B)=Sof(F19B)=Sof(F20B)=0.5*(1-FVAR(2))
 Sof(F21A)=Sof(F20A)=Sof(F19A)=0.5*FVAR(2)
 Fixed Sof: F20(0.5) F21(0.5) F19(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C54(H54A,H54B), C58(H58A,H58B), C15(H15A,H15B), C55(H55A,
 H55B), C56(H56A,H56B), C16(H16A,H16B), C18(H18A,H18B), C59(H59A,H59B),
 C60(H60A,H60B), C19(H19A,H19B), C20(H20A,H20B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C47(H47), C43(H43), C11(H11), C45(H45), C5(H5), C51(H51), C7(H7),
 C2(H2), C42(H42), C52(H52), C12(H12)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C21(H21A,H21B,
 H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt2 Pt -0.00771(2) 0.35708(2) 0.32323(2) 0.01331(8) Uani 1 1 d . U . . .
Pt1 Pt 0.35116(2) 0.36767(2) 0.52056(2) 0.01328(8) Uani 1 1 d . U . . .
F8 F 0.1193(3) 0.1164(2) 0.5065(2) 0.0207(8) Uani 1 1 d . U . . .
N2 N 0.2401(4) 0.3363(4) 0.3537(4) 0.0169(10) Uani 1 1 d . U . . .
C50 C -0.0112(5) 0.2624(4) 0.3582(4) 0.0166(12) Uani 1 1 d . U . . .
F4 F 0.3350(3) -0.0024(3) 0.5959(3) 0.0237(8) Uani 1 1 d . U . . .
F31 F -0.1803(3) 0.3334(3) 0.0313(2) 0.0229(8) Uani 1 1 d . U . . .
F13 F 0.4234(3) 0.0939(3) 0.5220(3) 0.0266(9) Uani 1 1 d . U . . .
C1 C 0.2546(5) 0.2886(4) 0.3922(4) 0.0185(12) Uani 1 1 d . U . . .
F28 F -0.0362(3) 0.1473(3) -0.2149(3) 0.0372(10) Uani 1 1 d . U . . .
C49 C 0.0785(5) 0.4344(4) 0.4498(4) 0.0191(13) Uani 1 1 d . U . . .
N7 N 0.0911(4) 0.5546(4) 0.4311(3) 0.0173(10) Uani 1 1 d . U . . .
F7 F -0.0125(3) -0.0520(3) 0.3837(3) 0.0239(8) Uani 1 1 d . U . . .
F26 F -0.3455(3) -0.0190(3) -0.1284(3) 0.0283(9) Uani 1 1 d . U . . .
F27 F -0.1052(3) 0.0780(3) -0.1252(3) 0.0278(9) Uani 1 1 d . U . . .
F5 F 0.1986(3) -0.1695(3) 0.4774(3) 0.0282(9) Uani 1 1 d . U . . .
F9 F 0.4640(3) 0.2945(3) 0.8197(3) 0.0308(9) Uani 1 1 d . U . . .
C9 C 0.3570(5) 0.4587(4) 0.4865(4) 0.0190(13) Uani 1 1 d . U . . .
F12 F 0.6168(3) 0.1250(3) 0.5723(3) 0.0375(10) Uani 1 1 d . U . . .
C22 C 0.3353(5) 0.2768(4) 0.5577(4) 0.0194(13) Uani 1 1 d . U . . .
F22 F -0.0275(3) 0.1299(3) 0.0960(3) 0.0281(9) Uani 1 1 d . U . . .
F18 F 0.2946(3) 0.1127(3) 0.7454(3) 0.0280(9) Uani 1 1 d . U . . .
F6 F 0.0235(3) -0.1983(3) 0.3689(3) 0.0283(9) Uani 1 1 d . U . . .
F30 F -0.1074(3) 0.4026(3) -0.0586(3) 0.0324(10) Uani 1 1 d . U . . .
F24 F -0.1968(4) -0.1866(3) -0.0565(3) 0.0413(11) Uani 1 1 d . U . . .
C48 C 0.0991(5) 0.3959(4) 0.4972(4) 0.0179(12) Uani 1 1 d . U . . .
C62 C -0.0902(5) 0.2781(4) 0.1909(5) 0.0186(13) Uani 1 1 d . U . . .
N8 N 0.0475(4) 0.2997(4) 0.4442(4) 0.0184(11) Uani 1 1 d . U . . .
F14 F 0.2195(3) 0.3160(3) 0.6740(3) 0.0277(9) Uani 1 1 d . U . . .
F36 F -0.3089(3) 0.1266(3) 0.1161(3) 0.0313(9) Uani 1 1 d . U . . .
F33 F -0.5225(4) 0.1575(4) -0.1344(3) 0.0468(12) Uani 1 1 d . U . . .
F15 F 0.1564(4) 0.3768(3) 0.8085(3) 0.0376(10) Uani 1 1 d . U . . .
N10 N -0.1336(4) 0.2334(4) 0.1163(4) 0.0168(10) Uani 1 1 d . U . . .
F29 F -0.0367(3) 0.3091(3) -0.1844(3) 0.0377(11) Uani 1 1 d . U . . .
N1 N 0.2011(4) 0.2010(4) 0.3292(4) 0.0187(11) Uani 1 1 d . U . . .
N3 N 0.4762(4) 0.5609(4) 0.6262(4) 0.0181(11) Uani 1 1 d . U . . .
F32 F -0.3391(3) 0.1695(3) -0.1243(3) 0.0316(10) Uani 1 1 d . U . . .
F23 F -0.0352(4) -0.0281(3) 0.0709(3) 0.0372(10) Uani 1 1 d . U . . .
C67 C -0.2720(6) -0.1005(5) -0.0904(5) 0.0273(15) Uani 1 1 d . U . . .
C4 C 0.2954(5) 0.4319(4) 0.4049(4) 0.0197(13) Uani 1 1 d . U . . .
F1 F 0.2923(4) 0.6251(3) 0.3446(3) 0.0440(12) Uani 1 1 d . U . . .
F35 F -0.4944(3) 0.1137(4) 0.1030(3) 0.0448(12) Uani 1 1 d . U . . .
F2 F 0.3419(4) 0.7243(3) 0.4826(3) 0.0433(12) Uani 1 1 d . U . . .
C3 C 0.1775(5) 0.2761(5) 0.2653(4) 0.0207(13) Uani 1 1 d . U . . .
H3 H 0.1565 0.2910 0.2245 0.025 Uiso 1 1 calc R . . . .
F34 F -0.6045(3) 0.1309(4) -0.0211(4) 0.0453(12) Uani 1 1 d . U . . .
C47 C 0.1635(5) 0.4483(5) 0.5857(4) 0.0187(12) Uani 1 1 d . U . . .
H47 H 0.1774 0.4215 0.6170 0.022 Uiso 1 1 calc R . . . .
N6 N 0.0164(4) 0.5285(4) 0.3038(4) 0.0187(11) Uani 1 1 d . U . . .
F11 F 0.7364(3) 0.2440(4) 0.7450(3) 0.0428(11) Uani 1 1 d . U . . .
F25 F -0.3500(3) -0.1776(3) -0.1549(3) 0.0391(11) Uani 1 1 d . U . . .
C43 C 0.1117(5) 0.6387(4) 0.4422(5) 0.0208(13) Uani 1 1 d . U . . .
H43 H 0.1502 0.6952 0.4940 0.025 Uiso 1 1 calc R . . . .
C10 C 0.4558(5) 0.4861(4) 0.6339(4) 0.0198(13) Uani 1 1 d . U . . .
N5 N 0.3217(4) 0.2284(3) 0.5826(3) 0.0162(10) Uani 1 1 d . U . . .
F10 F 0.6561(3) 0.3275(3) 0.8674(3) 0.0430(12) Uani 1 1 d . U . . .
F16 F 0.1564(4) 0.3062(4) 0.9133(3) 0.0423(11) Uani 1 1 d . U . . .
C28 C 0.1445(5) 0.0471(4) 0.4988(4) 0.0164(12) Uani 1 1 d . U . . .
C34 C 0.4772(5) 0.1503(5) 0.6090(5) 0.0211(13) Uani 1 1 d . U . . .
C8 C 0.4195(5) 0.5486(4) 0.5471(4) 0.0182(12) Uani 1 1 d . U . . .
N4 N 0.5184(4) 0.5174(4) 0.7143(4) 0.0218(11) Uani 1 1 d . U . . .
C44 C 0.1217(5) 0.5287(4) 0.4911(4) 0.0163(12) Uani 1 1 d . U . . .
N9 N -0.0544(5) 0.1730(4) 0.3250(4) 0.0208(11) Uani 1 1 d . U . . .
C24 C 0.2502(5) -0.0098(4) 0.5447(4) 0.0180(12) Uani 1 1 d . U . . .
F17 F 0.2219(4) 0.1700(4) 0.8772(3) 0.0422(11) Uani 1 1 d . U . . .
C46 C 0.2061(5) 0.5429(5) 0.6249(4) 0.0197(12) Uani 1 1 d . U . . .
F3 F 0.4491(4) 0.6979(4) 0.4226(5) 0.0569(15) Uani 1 1 d . U . . .
C70 C -0.1064(5) 0.1600(5) -0.1041(4) 0.0213(13) Uani 1 1 d . U . . .
C11 C 0.5498(5) 0.6371(4) 0.7012(5) 0.0244(14) Uani 1 1 d . U . . .
H11 H 0.5760 0.6955 0.7116 0.029 Uiso 1 1 calc R . . . .
C27 C 0.0744(5) -0.0394(4) 0.4361(4) 0.0186(12) Uani 1 1 d . U . . .
C25 C 0.1805(5) -0.0983(4) 0.4835(4) 0.0203(13) Uani 1 1 d . U . . .
C26 C 0.0919(5) -0.1129(4) 0.4282(4) 0.0201(13) Uani 1 1 d . U . . .
C33 C 0.5782(5) 0.1658(5) 0.6330(5) 0.0272(14) Uani 1 1 d . U . . .
C74 C -0.1415(5) 0.2865(4) -0.0268(4) 0.0197(13) Uani 1 1 d . U . . .
C69 C -0.1434(5) 0.2034(4) -0.0396(4) 0.0181(12) Uani 1 1 d . U . . .
C13 C 0.3605(6) 0.6576(5) 0.4229(5) 0.0291(15) Uani 1 1 d . U . . .
C45 C 0.1848(5) 0.5840(5) 0.5779(4) 0.0203(13) Uani 1 1 d . U . . .
H45 H 0.2128 0.6470 0.6050 0.024 Uiso 1 1 calc R . . . .
C35 C 0.2647(5) 0.2133(4) 0.7050(4) 0.0180(12) Uani 1 1 d . U . . .
C65 C -0.1132(6) -0.0256(5) 0.0223(5) 0.0250(14) Uani 1 1 d . U . . .
C5 C 0.2948(5) 0.4954(5) 0.3816(5) 0.0222(13) Uani 1 1 d . U . . .
H5 H 0.2537 0.4777 0.3263 0.027 Uiso 1 1 calc R . . . .
C64 C -0.1129(5) 0.0562(5) 0.0362(4) 0.0209(13) Uani 1 1 d . U . . .
C29 C 0.4321(5) 0.1899(4) 0.6679(4) 0.0180(12) Uani 1 1 d . U . . .
C36 C 0.2256(5) 0.2787(4) 0.7239(4) 0.0204(13) Uani 1 1 d . U . . .
C51 C 0.0421(5) 0.2333(4) 0.4626(4) 0.0204(13) Uani 1 1 d . U . . .
H51 H 0.0760 0.2415 0.5157 0.024 Uiso 1 1 calc R . . . .
C37 C 0.1900(5) 0.3111(5) 0.7928(5) 0.0265(14) Uani 1 1 d . U . . .
C7 C 0.4218(5) 0.6152(5) 0.5279(5) 0.0215(13) Uani 1 1 d . U . . .
H7 H 0.4636 0.6763 0.5687 0.026 Uiso 1 1 calc R . . . .
C63 C -0.1907(5) 0.0657(4) -0.0080(4) 0.0192(13) Uani 1 1 d . U . . .
C40 C 0.2593(5) 0.1784(5) 0.7588(5) 0.0234(14) Uani 1 1 d . U . . .
C80 C -0.3580(5) 0.1378(5) 0.0542(5) 0.0222(13) Uani 1 1 d . U . . .
C2 C 0.1538(5) 0.1924(5) 0.2514(4) 0.0200(13) Uani 1 1 d . U . . .
H2 H 0.1126 0.1379 0.1984 0.024 Uiso 1 1 calc R . . . .
C39 C 0.2233(6) 0.2071(5) 0.8274(5) 0.0274(14) Uani 1 1 d . U . . .
C68 C -0.2682(5) -0.0162(5) -0.0736(4) 0.0213(13) Uani 1 1 d . U . . .
C30 C 0.4962(5) 0.2488(4) 0.7543(5) 0.0223(13) Uani 1 1 d . U . . .
C75 C -0.3105(5) 0.1555(4) 0.0014(4) 0.0196(13) Uani 1 1 d . U . . .
C23 C 0.2363(5) 0.0667(4) 0.5551(4) 0.0163(12) Uani 1 1 d . U . . .
C31 C 0.5985(5) 0.2684(5) 0.7820(5) 0.0274(15) Uani 1 1 d . U . . .
C6 C 0.3575(5) 0.5860(5) 0.4436(5) 0.0229(13) Uani 1 1 d . U . . .
C66 C -0.1939(6) -0.1050(5) -0.0409(5) 0.0281(15) Uani 1 1 d . U . . .
B2 B 0.3142(6) 0.1741(5) 0.6292(5) 0.0171(13) Uani 1 1 d . U . . .
C42 C 0.0645(5) 0.6226(4) 0.3624(5) 0.0233(14) Uani 1 1 d . U . . .
H42 H 0.0642 0.6665 0.3490 0.028 Uiso 1 1 calc R . . . .
B1 B -0.1945(6) 0.1637(5) 0.0148(5) 0.0186(14) Uani 1 1 d . U . . .
C32 C 0.6389(5) 0.2260(5) 0.7210(5) 0.0287(15) Uani 1 1 d . U . . .
C52 C -0.0220(5) 0.1539(5) 0.3884(5) 0.0228(13) Uani 1 1 d . U . . .
H52 H -0.0412 0.0966 0.3809 0.027 Uiso 1 1 calc R . . . .
C76 C -0.3717(5) 0.1595(5) -0.0634(5) 0.0241(14) Uani 1 1 d . U . . .
C72 C -0.0698(5) 0.2760(5) -0.1372(5) 0.0265(14) Uani 1 1 d . U . . .
C12 C 0.5765(5) 0.6102(4) 0.7569(5) 0.0245(14) Uani 1 1 d . U . . .
H12 H 0.6248 0.6470 0.8134 0.029 Uiso 1 1 calc R . . . .
C71 C -0.0697(5) 0.1944(5) -0.1520(5) 0.0267(14) Uani 1 1 d . U . . .
C73 C -0.1063(5) 0.3230(5) -0.0734(5) 0.0230(14) Uani 1 1 d . U . . .
C77 C -0.4685(6) 0.1517(5) -0.0714(5) 0.0286(15) Uani 1 1 d . U . . .
C78 C -0.5102(6) 0.1378(6) -0.0145(5) 0.0306(15) Uani 1 1 d . U . . .
C79 C -0.4540(6) 0.1306(6) 0.0490(5) 0.0307(15) Uani 1 1 d . U . . .
C38 C 0.1898(6) 0.2749(5) 0.8456(5) 0.0300(15) Uani 1 1 d . U . . .
F20 F 0.3243(7) 0.5601(7) 0.7427(7) 0.0297(9) Uani 0.5 1 d D U P A 1
C53 C 0.2748(5) 0.6025(4) 0.7191(4) 0.0297(9) Uani 1 1 d D U . . .
F21 F 0.2334(7) 0.6365(7) 0.7756(6) 0.0297(9) Uani 0.5 1 d D U P A 1
C41 C 0.0323(5) 0.4860(4) 0.3449(4) 0.0168(12) Uani 1 1 d . U . . .
C14 C 0.2030(5) 0.1241(4) 0.3375(5) 0.0225(13) Uani 1 1 d . U . . .
H14A H 0.1452 0.0692 0.2915 0.027 Uiso 1 1 calc R . . . .
H14B H 0.1990 0.1358 0.3944 0.027 Uiso 1 1 calc R . . . .
C54 C -0.0329(5) 0.4871(5) 0.2091(4) 0.0223(13) Uani 1 1 d . U . . .
H54A H -0.0752 0.5173 0.2006 0.027 Uiso 1 1 calc R . . . .
H54B H -0.0754 0.4234 0.1826 0.027 Uiso 1 1 calc R . . . .
C58 C -0.1332(6) 0.1047(5) 0.2388(5) 0.0257(14) Uani 1 1 d . U . . .
H58A H -0.1157 0.0531 0.2093 0.031 Uiso 1 1 calc R . . . .
H58B H -0.1369 0.1307 0.2025 0.031 Uiso 1 1 calc R . . . .
F19 F 0.3516(6) 0.6740(6) 0.7312(6) 0.0297(9) Uani 0.5 1 d D U P A 1
C15 C 0.2980(6) 0.1096(5) 0.3296(5) 0.0239(14) Uani 1 1 d . U . . .
H15A H 0.3047 0.1038 0.2752 0.029 Uiso 1 1 calc R . . . .
H15B H 0.3550 0.1630 0.3785 0.029 Uiso 1 1 calc R . . . .
C55 C 0.0420(6) 0.4941(5) 0.1630(5) 0.0292(15) Uani 1 1 d . U . . .
H55A H 0.0072 0.4793 0.1044 0.035 Uiso 1 1 calc R . . . .
H55B H 0.0908 0.5567 0.1957 0.035 Uiso 1 1 calc R . . . .
C56 C 0.0964(6) 0.4329(6) 0.1541(5) 0.0311(16) Uani 1 1 d . U . . .
H56A H 0.0490 0.3699 0.1152 0.037 Uiso 1 1 calc R . . . .
H56B H 0.1253 0.4427 0.2117 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3005(6) 0.0262(5) 0.3296(5) 0.0308(16) Uani 1 1 d . U . . .
H16A H 0.2453 -0.0278 0.2793 0.037 Uiso 1 1 calc R . . . .
H16B H 0.2918 0.0306 0.3831 0.037 Uiso 1 1 calc R . . . .
C18 C 0.5194(6) 0.4653(5) 0.7560(5) 0.0316(16) Uani 1 1 d . U . . .
H18A H 0.5876 0.4854 0.7927 0.038 Uiso 1 1 calc R . . . .
H18B H 0.4963 0.4014 0.7104 0.038 Uiso 1 1 calc R . . . .
C59 C -0.2355(6) 0.0713(5) 0.2459(5) 0.0305(16) Uani 1 1 d . U . . .
H59A H -0.2852 0.0300 0.1868 0.037 Uiso 1 1 calc R . . . .
H59B H -0.2344 0.0374 0.2747 0.037 Uiso 1 1 calc R . . . .
C60 C -0.2660(6) 0.1474(6) 0.2970(5) 0.0357(17) Uani 1 1 d . U . . .
H60A H -0.2557 0.1878 0.2750 0.043 Uiso 1 1 calc R . . . .
H60B H -0.2236 0.1824 0.3589 0.043 Uiso 1 1 calc R . . . .
C17 C 0.3992(7) 0.0166(6) 0.3250(5) 0.0391(19) Uani 1 1 d . U . . .
H17A H 0.4071 0.0105 0.2713 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.3985 -0.0364 0.3258 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.4539 0.0698 0.3750 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.4537(7) 0.4756(6) 0.8124(6) 0.0423(19) Uani 1 1 d . U . . .
H19A H 0.3871 0.4599 0.7758 0.051 Uiso 1 1 calc R . . . .
H19B H 0.4482 0.4313 0.8295 0.051 Uiso 1 1 calc R . . . .
C57 C 0.1794(7) 0.4503(8) 0.1169(6) 0.056(3) Uani 1 1 d . U . . .
H57A H 0.1529 0.4488 0.0639 0.084 Uiso 1 1 calc GR . . . .
H57B H 0.2051 0.4039 0.1037 0.084 Uiso 1 1 calc GR . . . .
H57C H 0.2324 0.5089 0.1600 0.084 Uiso 1 1 calc GR . . . .
C20 C 0.4867(8) 0.5674(7) 0.8946(6) 0.051(2) Uani 1 1 d . U . . .
H20A H 0.4888 0.6116 0.8779 0.061 Uiso 1 1 calc R . . . .
H20B H 0.5543 0.5847 0.9307 0.061 Uiso 1 1 calc R . . . .
C61 C -0.3761(7) 0.1120(8) 0.2895(7) 0.051(2) Uani 1 1 d . U . . .
H61A H -0.4185 0.0794 0.2286 0.077 Uiso 1 1 calc GR . . . .
H61B H -0.3919 0.1626 0.3239 0.077 Uiso 1 1 calc GR . . . .
H61C H -0.3866 0.0720 0.3112 0.077 Uiso 1 1 calc GR . . . .
C21 C 0.4209(11) 0.5721(9) 0.9498(8) 0.077(4) Uani 1 1 d . U . . .
H21A H 0.3535 0.5539 0.9145 0.115 Uiso 1 1 calc GR . . . .
H21B H 0.4450 0.6334 0.9995 0.115 Uiso 1 1 calc GR . . . .
H21C H 0.4222 0.5320 0.9706 0.115 Uiso 1 1 calc GR . . . .
F21A F 0.2258(11) 0.6042(11) 0.7760(9) 0.0297(9) Uani 0.312(6) 1 d D U P A 2
F20A F 0.3449(12) 0.5723(14) 0.7348(12) 0.0297(9) Uani 0.312(6) 1 d D U P A 2
F19A F 0.3187(14) 0.6919(8) 0.7471(10) 0.040(4) Uani 0.312(6) 1 d D U P A 2
F21B F 0.2441(16) 0.5631(14) 0.7640(13) 0.0297(9) Uani 0.188(6) 1 d D U P A 3
F19B F 0.2519(17) 0.6765(14) 0.7645(14) 0.0297(9) Uani 0.188(6) 1 d D U P A 3
F20B F 0.3652(12) 0.6158(17) 0.7348(14) 0.028(4) Uani 0.188(6) 1 d D U P A 3


_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 C50 2.068(6) . ?
Pt2 C49 1.979(7) . ?
Pt2 C62 2.044(7) . ?
Pt2 C41 2.059(6) . ?
Pt1 C1 2.045(7) . ?
Pt1 C9 1.988(7) . ?
Pt1 C22 2.013(7) . ?
Pt1 C10 2.061(7) . ?
F8 C28 1.354(7) . ?
N2 C1 1.369(8) . ?
N2 C4 1.415(8) . ?
N2 C3 1.394(9) . ?
C50 N8 1.373(9) . ?
C50 N9 1.337(8) . ?
F4 C24 1.359(8) . ?
F31 C74 1.347(8) . ?
F13 C34 1.345(8) . ?
C1 N1 1.332(9) . ?
F28 C71 1.345(8) . ?
C49 C48 1.374(9) . ?
C49 C44 1.390(9) . ?
N7 C43 1.371(8) . ?
N7 C44 1.420(8) . ?
N7 C41 1.378(8) . ?
F7 C27 1.352(8) . ?
F26 C68 1.352(8) . ?
F27 C70 1.352(8) . ?
F5 C25 1.342(8) . ?
F9 C30 1.353(8) . ?
C9 C4 1.375(10) . ?
C9 C8 1.374(10) . ?
F12 C33 1.336(9) . ?
C22 N5 1.142(9) . ?
F22 C64 1.352(8) . ?
F18 C40 1.360(8) . ?
F6 C26 1.345(8) . ?
F30 C73 1.339(8) . ?
F24 C66 1.350(8) . ?
C48 N8 1.418(8) . ?
C48 C47 1.401(10) . ?
C62 N10 1.144(9) . ?
N8 C51 1.369(8) . ?
F14 C36 1.357(8) . ?
F36 C80 1.355(8) . ?
F33 C77 1.340(9) . ?
F15 C37 1.338(8) . ?
N10 B1 1.570(9) . ?
F29 C72 1.336(8) . ?
N1 C2 1.380(9) . ?
N1 C14 1.468(8) . ?
N3 C10 1.375(9) . ?
N3 C8 1.415(9) . ?
N3 C11 1.371(9) . ?
F32 C76 1.344(8) . ?
F23 C65 1.350(9) . ?
C67 F25 1.341(8) . ?
C67 C68 1.389(10) . ?
C67 C66 1.382(11) . ?
C4 C5 1.392(9) . ?
F1 C13 1.341(10) . ?
F35 C79 1.338(9) . ?
F2 C13 1.336(9) . ?
C3 C2 1.340(10) . ?
F34 C78 1.348(9) . ?
C47 C46 1.399(10) . ?
N6 C42 1.394(9) . ?
N6 C41 1.326(8) . ?
N6 C54 1.459(9) . ?
F11 C32 1.332(8) . ?
C43 C42 1.348(10) . ?
C10 N4 1.340(9) . ?
N5 B2 1.556(8) . ?
F10 C31 1.339(9) . ?
F16 C38 1.341(8) . ?
C28 C27 1.372(9) . ?
C28 C23 1.393(9) . ?
C34 C33 1.392(10) . ?
C34 C29 1.380(10) . ?
C8 C7 1.388(9) . ?
N4 C12 1.391(9) . ?
N4 C18 1.453(9) . ?
C44 C45 1.373(10) . ?
N9 C52 1.388(9) . ?
N9 C58 1.463(9) . ?
C24 C25 1.386(9) . ?
C24 C23 1.383(9) . ?
F17 C39 1.347(8) . ?
C46 C45 1.409(9) . ?
C46 C53 1.492(10) . ?
F3 C13 1.318(9) . ?
C70 C69 1.377(10) . ?
C70 C71 1.383(10) . ?
C11 C12 1.353(11) . ?
C27 C26 1.366(9) . ?
C25 C26 1.382(10) . ?
C33 C32 1.384(11) . ?
C74 C69 1.398(9) . ?
C74 C73 1.376(9) . ?
C69 B1 1.636(10) . ?
C13 C6 1.493(10) . ?
C35 C36 1.383(9) . ?
C35 C40 1.385(10) . ?
C35 B2 1.633(10) . ?
C65 C64 1.376(10) . ?
C65 C66 1.371(11) . ?
C5 C6 1.385(10) . ?
C64 C63 1.383(10) . ?
C29 C30 1.375(10) . ?
C29 B2 1.656(10) . ?
C36 C37 1.382(10) . ?
C51 C52 1.345(10) . ?
C37 C38 1.385(11) . ?
C7 C6 1.416(10) . ?
C63 C68 1.380(10) . ?
C63 B1 1.639(10) . ?
C40 C39 1.375(10) . ?
C80 C75 1.380(10) . ?
C80 C79 1.374(10) . ?
C39 C38 1.366(11) . ?
C30 C31 1.397(10) . ?
C75 B1 1.649(10) . ?
C75 C76 1.397(10) . ?
C23 B2 1.657(9) . ?
C31 C32 1.368(11) . ?
C76 C77 1.376(11) . ?
C72 C71 1.368(11) . ?
C72 C73 1.386(11) . ?
C77 C78 1.373(11) . ?
C78 C79 1.377(11) . ?
F20 C53 1.341(11) . ?
C53 F21 1.284(10) . ?
C53 F19 1.364(9) . ?
C53 F21A 1.356(13) . ?
C53 F20A 1.342(15) . ?
C53 F19A 1.358(13) . ?
C53 F21B 1.362(15) . ?
C53 F19B 1.383(15) . ?
C53 F20B 1.249(15) . ?
C14 C15 1.518(10) . ?
C54 C55 1.514(10) . ?
C58 C59 1.522(11) . ?
C15 C16 1.514(10) . ?
C55 C56 1.503(11) . ?
C56 C57 1.528(12) . ?
C16 C17 1.530(12) . ?
C18 C19 1.517(12) . ?
C59 C60 1.504(12) . ?
C60 C61 1.537(12) . ?
C19 C20 1.498(13) . ?
C20 C21 1.505(15) . ?

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
C49 Pt2 C50 77.4(3) . . ?
C49 Pt2 C62 177.0(3) . . ?
C49 Pt2 C41 78.0(3) . . ?
C62 Pt2 C50 103.2(2) . . ?
C62 Pt2 C41 101.4(2) . . ?
C41 Pt2 C50 155.4(3) . . ?
C1 Pt1 C10 155.9(3) . . ?
C9 Pt1 C1 77.6(3) . . ?
C9 Pt1 C22 175.2(3) . . ?
C9 Pt1 C10 78.4(3) . . ?
C22 Pt1 C1 102.0(3) . . ?
C22 Pt1 C10 102.1(3) . . ?
C1 N2 C4 117.3(5) . . ?
C1 N2 C3 109.9(5) . . ?
C3 N2 C4 132.5(6) . . ?
N8 C50 Pt2 113.9(4) . . ?
N9 C50 Pt2 141.0(5) . . ?
N9 C50 N8 105.1(5) . . ?
N2 C1 Pt1 114.4(4) . . ?
N1 C1 Pt1 139.9(5) . . ?
N1 C1 N2 105.6(6) . . ?
C48 C49 Pt2 120.7(5) . . ?
C48 C49 C44 119.0(6) . . ?
C44 C49 Pt2 120.2(5) . . ?
C43 N7 C44 131.4(6) . . ?
C43 N7 C41 111.0(5) . . ?
C41 N7 C44 117.6(5) . . ?
C4 C9 Pt1 119.9(5) . . ?
C8 C9 Pt1 119.1(5) . . ?
C8 C9 C4 121.0(6) . . ?
N5 C22 Pt1 174.3(6) . . ?
C49 C48 N8 110.6(6) . . ?
C49 C48 C47 122.2(6) . . ?
C47 C48 N8 127.2(6) . . ?
N10 C62 Pt2 177.7(6) . . ?
C50 N8 C48 117.2(5) . . ?
C51 N8 C50 110.8(5) . . ?
C51 N8 C48 131.9(6) . . ?
C62 N10 B1 174.3(6) . . ?
C1 N1 C2 110.4(5) . . ?
C1 N1 C14 124.9(6) . . ?
C2 N1 C14 124.2(5) . . ?
C10 N3 C8 117.6(5) . . ?
C11 N3 C10 111.2(6) . . ?
C11 N3 C8 131.2(6) . . ?
F25 C67 C68 120.8(7) . . ?
F25 C67 C66 119.7(6) . . ?
C66 C67 C68 119.5(6) . . ?
C9 C4 N2 110.6(6) . . ?
C9 C4 C5 120.7(6) . . ?
C5 C4 N2 128.7(6) . . ?
C2 C3 N2 105.9(6) . . ?
C46 C47 C48 117.1(6) . . ?
C42 N6 C54 122.1(5) . . ?
C41 N6 C42 110.3(5) . . ?
C41 N6 C54 127.2(5) . . ?
C42 C43 N7 105.8(6) . . ?
N3 C10 Pt1 113.1(4) . . ?
N4 C10 Pt1 142.0(5) . . ?
N4 C10 N3 104.7(5) . . ?
C22 N5 B2 172.0(6) . . ?
F8 C28 C27 116.3(6) . . ?
F8 C28 C23 119.3(5) . . ?
C27 C28 C23 124.4(6) . . ?
F13 C34 C33 115.7(6) . . ?
F13 C34 C29 120.1(6) . . ?
C29 C34 C33 124.3(7) . . ?
C9 C8 N3 111.6(6) . . ?
C9 C8 C7 121.0(6) . . ?
C7 C8 N3 127.4(6) . . ?
C10 N4 C12 110.5(6) . . ?
C10 N4 C18 125.4(6) . . ?
C12 N4 C18 123.8(6) . . ?
C49 C44 N7 110.2(6) . . ?
C45 C44 C49 121.6(6) . . ?
C45 C44 N7 128.2(6) . . ?
C50 N9 C52 110.1(6) . . ?
C50 N9 C58 126.1(5) . . ?
C52 N9 C58 123.4(6) . . ?
F4 C24 C25 115.2(5) . . ?
F4 C24 C23 121.1(6) . . ?
C23 C24 C25 123.7(6) . . ?
C47 C46 C45 121.6(6) . . ?
C47 C46 C53 119.6(6) . . ?
C45 C46 C53 118.8(6) . . ?
F27 C70 C69 120.7(6) . . ?
F27 C70 C71 115.3(6) . . ?
C69 C70 C71 124.0(6) . . ?
C12 C11 N3 106.1(6) . . ?
F7 C27 C28 120.3(6) . . ?
F7 C27 C26 120.0(6) . . ?
C26 C27 C28 119.6(6) . . ?
F5 C25 C24 120.6(6) . . ?
F5 C25 C26 119.9(6) . . ?
C26 C25 C24 119.5(6) . . ?
F6 C26 C27 121.0(6) . . ?
F6 C26 C25 120.0(6) . . ?
C27 C26 C25 119.0(6) . . ?
F12 C33 C34 121.0(7) . . ?
F12 C33 C32 120.2(6) . . ?
C32 C33 C34 118.8(7) . . ?
F31 C74 C69 119.5(6) . . ?
F31 C74 C73 116.3(6) . . ?
C73 C74 C69 124.1(6) . . ?
C70 C69 C74 113.8(6) . . ?
C70 C69 B1 126.5(6) . . ?
C74 C69 B1 119.5(6) . . ?
F1 C13 C6 112.9(6) . . ?
F2 C13 F1 105.5(6) . . ?
F2 C13 C6 112.3(6) . . ?
F3 C13 F1 107.7(6) . . ?
F3 C13 F2 105.6(6) . . ?
F3 C13 C6 112.2(6) . . ?
C44 C45 C46 118.4(6) . . ?
C36 C35 C40 113.3(6) . . ?
C36 C35 B2 128.5(6) . . ?
C40 C35 B2 118.2(6) . . ?
F23 C65 C64 120.5(6) . . ?
F23 C65 C66 119.9(6) . . ?
C66 C65 C64 119.6(7) . . ?
C6 C5 C4 117.7(7) . . ?
F22 C64 C65 115.0(6) . . ?
F22 C64 C63 120.4(6) . . ?
C65 C64 C63 124.6(6) . . ?
C34 C29 B2 119.2(6) . . ?
C30 C29 C34 114.2(6) . . ?
C30 C29 B2 126.1(6) . . ?
F14 C36 C35 121.0(6) . . ?
F14 C36 C37 114.7(6) . . ?
C37 C36 C35 124.3(6) . . ?
C52 C51 N8 106.3(6) . . ?
F15 C37 C36 120.5(7) . . ?
F15 C37 C38 120.5(6) . . ?
C36 C37 C38 119.0(7) . . ?
C8 C7 C6 116.9(6) . . ?
C64 C63 B1 124.5(6) . . ?
C68 C63 C64 113.6(6) . . ?
C68 C63 B1 121.8(6) . . ?
F18 C40 C35 118.4(6) . . ?
F18 C40 C39 116.8(6) . . ?
C39 C40 C35 124.8(7) . . ?
F36 C80 C75 119.5(6) . . ?
F36 C80 C79 116.0(6) . . ?
C79 C80 C75 124.5(6) . . ?
C3 C2 N1 108.2(6) . . ?
F17 C39 C40 120.9(7) . . ?
F17 C39 C38 119.9(6) . . ?
C38 C39 C40 119.3(7) . . ?
F26 C68 C67 115.2(6) . . ?
F26 C68 C63 120.9(6) . . ?
C63 C68 C67 123.8(7) . . ?
F9 C30 C29 121.4(6) . . ?
F9 C30 C31 114.5(6) . . ?
C29 C30 C31 124.1(7) . . ?
C80 C75 B1 119.9(6) . . ?
C80 C75 C76 113.5(6) . . ?
C76 C75 B1 126.5(6) . . ?
C28 C23 B2 120.0(5) . . ?
C24 C23 C28 113.7(6) . . ?
C24 C23 B2 126.2(6) . . ?
F10 C31 C30 120.4(7) . . ?
F10 C31 C32 120.4(7) . . ?
C32 C31 C30 119.3(7) . . ?
C5 C6 C13 120.5(7) . . ?
C5 C6 C7 122.6(6) . . ?
C7 C6 C13 116.9(6) . . ?
F24 C66 C67 120.1(7) . . ?
F24 C66 C65 121.3(7) . . ?
C65 C66 C67 118.6(6) . . ?
N5 B2 C35 109.6(5) . . ?
N5 B2 C29 102.4(5) . . ?
N5 B2 C23 108.4(5) . . ?
C35 B2 C29 114.7(5) . . ?
C35 B2 C23 106.7(5) . . ?
C29 B2 C23 114.8(5) . . ?
C43 C42 N6 107.7(6) . . ?
N10 B1 C69 107.9(5) . . ?
N10 B1 C63 106.8(5) . . ?
N10 B1 C75 105.8(5) . . ?
C69 B1 C63 113.4(5) . . ?
C69 B1 C75 112.9(5) . . ?
C63 B1 C75 109.6(5) . . ?
F11 C32 C33 119.8(7) . . ?
F11 C32 C31 120.8(7) . . ?
C31 C32 C33 119.4(7) . . ?
C51 C52 N9 107.7(6) . . ?
F32 C76 C75 121.0(6) . . ?
F32 C76 C77 115.4(6) . . ?
C77 C76 C75 123.7(7) . . ?
F29 C72 C71 120.7(7) . . ?
F29 C72 C73 120.4(7) . . ?
C71 C72 C73 118.9(6) . . ?
C11 C12 N4 107.4(6) . . ?
F28 C71 C70 120.6(7) . . ?
F28 C71 C72 119.4(6) . . ?
C72 C71 C70 120.0(7) . . ?
F30 C73 C74 121.3(6) . . ?
F30 C73 C72 119.5(6) . . ?
C74 C73 C72 119.2(6) . . ?
F33 C77 C76 120.5(7) . . ?
F33 C77 C78 119.6(7) . . ?
C78 C77 C76 119.9(7) . . ?
F34 C78 C77 120.5(7) . . ?
F34 C78 C79 120.7(7) . . ?
C77 C78 C79 118.8(7) . . ?
F35 C79 C80 120.7(7) . . ?
F35 C79 C78 119.8(7) . . ?
C80 C79 C78 119.5(7) . . ?
F16 C38 C37 119.8(7) . . ?
F16 C38 C39 121.0(7) . . ?
C39 C38 C37 119.2(7) . . ?
F20 C53 C46 112.0(7) . . ?
F20 C53 F19 101.6(7) . . ?
F21 C53 C46 115.0(7) . . ?
F21 C53 F20 109.6(8) . . ?
F21 C53 F19 106.7(8) . . ?
F19 C53 C46 111.0(6) . . ?
F21A C53 C46 112.1(8) . . ?
F21A C53 F19A 102.8(12) . . ?
F20A C53 C46 111.5(10) . . ?
F20A C53 F21A 105.7(10) . . ?
F20A C53 F19A 110.1(12) . . ?
F19A C53 C46 114.0(8) . . ?
F21B C53 C46 108.4(10) . . ?
F21B C53 F19B 94.4(13) . . ?
F19B C53 C46 110.6(10) . . ?
F20B C53 C46 117.9(11) . . ?
F20B C53 F21B 104.5(17) . . ?
F20B C53 F19B 117.7(15) . . ?
N7 C41 Pt2 113.8(4) . . ?
N6 C41 Pt2 141.0(5) . . ?
N6 C41 N7 105.1(5) . . ?
N1 C14 C15 111.1(6) . . ?
N6 C54 C55 111.8(6) . . ?
N9 C58 C59 112.8(6) . . ?
C16 C15 C14 113.8(6) . . ?
C56 C55 C54 114.2(6) . . ?
C55 C56 C57 112.2(7) . . ?
C15 C16 C17 111.7(7) . . ?
N4 C18 C19 112.3(6) . . ?
C60 C59 C58 113.1(6) . . ?
C59 C60 C61 112.2(8) . . ?
C20 C19 C18 117.1(8) . . ?
C19 C20 C21 114.5(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_david339_0m-p-1
_database_code_depnum_ccdc_archive 'CCDC 1858582'
loop_
_audit_author_name
_audit_author_address
'Chen YANG'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2018-07-26 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2017-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H39 B F3 N5 Pt, 0.5(C5 H12)'
_chemical_formula_sum            'C42.50 H45 B F3 N5 Pt'
_chemical_formula_weight         888.73
_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 0.0181 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'
B B 0.0090 0.0039 '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'
Pt Pt -4.5932 6.9264 '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                   11.0102(6)
_cell_length_b                   14.6614(8)
_cell_length_c                   24.5850(13)
_cell_angle_alpha                80.399(2)
_cell_angle_beta                 78.892(2)
_cell_angle_gamma                77.090(2)
_cell_volume                     3763.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    100
_cell_measurement_theta_max      65.70
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.402
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.4923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1010 before and 0.0654 after correction. The Ratio of minimum to maximum transmission is 0.6540. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1780
_exptl_crystal_recrystallization_method CHCl3/Pentane
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            87215
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        65.881
_diffrn_reflns_theta_max         65.881
_diffrn_reflns_theta_min         1.847
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11932
_reflns_number_total             12829
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.283
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         12829
_refine_ls_number_restraints     858
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+7.3020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C75) = Uanis(C17A)
Uanis(C76) = Uanis(C75) = Uanis(C80) = Uanis(C79) = Uanis(C78) = Uanis(C77) =
Uanis(C17A) = Uanis(C11A) = Uanis(C5A) = Uanis(C20A) = Uanis(C2DC) = Uanis(C8A)
3. Others
 Sof(H18C)=Sof(H18D)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(C6GA)=Sof(H6GA)=
 Sof(H6GB)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(1)
 Sof(C17A)=Sof(C11A)=Sof(H11A)=Sof(C5A)=Sof(H5A)=Sof(C20A)=Sof(H20C)=Sof(C2DC)=
 Sof(H2DC)=Sof(C8A)=Sof(H8A)=1-FVAR(2)
 Sof(C76)=Sof(H76)=Sof(C75)=Sof(C80)=Sof(H80)=Sof(C79)=Sof(H79)=Sof(C78)=
 Sof(H78)=Sof(C77)=Sof(H77)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C58(H58A,H58B), C60(H60A,H60B), C18(H18A,
 H18B), C18(H18C,H18D), C54(H54A,H54B), C55(H55A,H55B), C59(H59A,H59B),
 C15(H15A,H15B), C53(H53A,H53B), C19(H19A,H19B), C83(H83A,H83B), C84(H84A,H84B),
  C82(H82A,H82B), C20(H20A,H20B), C4AA(H4AA,H4AB), C6GA(H6GA,H6GB)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C37(H37), C12(H12), C65(H65), C52(H52), C46(H46), C33(H33),
 C40(H40), C43(H43), C74(H74), C32(H32), C11(H11), C30(H30), C66(H66), C38(H38),
  C24(H24), C31(H31), C3(H3), C68(H68), C28(H28), C72(H72), C6(H6), C70(H70),
 C64(H64), C42(H42), C34(H34), C39(H39), C48(H48), C36(H36), C71(H71), C51(H51),
  C26(H26), C27(H27), C67(H67), C73(H73), C76(H76), C80(H80), C79(H79),
 C78(H78), C77(H77), C25(H25), C11A(H11A), C5A(H5A), C20A(H20C), C2DC(H2DC),
 C8A(H8A)
4.c Fitted hexagon refined as free rotating group:
 C76(C75,C80,C79,C78,C77), C17A(C11A,C5A,C20A,C2DC,C8A)
4.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C61(H61A,H61B,
 H61C), C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt2 Pt 0.93655(2) 0.24419(2) 0.29426(2) 0.01671(6) Uani 1 1 d . U . . .
Pt1 Pt 0.68247(2) 0.21989(2) 0.25092(2) 0.01660(6) Uani 1 1 d . U . . .
N7 N 0.9349(3) 0.0585(2) 0.35710(12) 0.0203(6) Uani 1 1 d . U . . .
N2 N 0.5556(3) 0.3663(2) 0.31934(12) 0.0194(6) Uani 1 1 d . U . . .
N9 N 1.0327(3) 0.3579(2) 0.17578(13) 0.0209(6) Uani 1 1 d . U . . .
N8 N 1.0603(3) 0.2068(2) 0.18294(13) 0.0190(6) Uani 1 1 d . U . . .
C45 C 0.9923(3) 0.0377(3) 0.30288(15) 0.0207(7) Uani 1 1 d . U . . .
N3 N 0.6681(3) 0.0448(2) 0.32462(13) 0.0212(6) Uani 1 1 d . U . . .
F6 F 1.0600(3) -0.20456(17) 0.22833(11) 0.0429(6) Uani 1 1 d . U . . .
F4 F 1.1616(3) -0.14148(18) 0.15336(11) 0.0509(8) Uani 1 1 d . U . . .
N6 N 0.8620(3) 0.1494(2) 0.42080(13) 0.0224(6) Uani 1 1 d . U . . .
F3 F 0.3564(3) 0.25076(18) 0.51708(10) 0.0462(7) Uani 1 1 d . U . . .
F1 F 0.3503(2) 0.10867(18) 0.50894(10) 0.0389(6) Uani 1 1 d . U . . .
N1 N 0.6033(3) 0.4445(2) 0.23905(13) 0.0206(6) Uani 1 1 d . U . . .
N5 N 0.7678(3) 0.2519(2) 0.11961(13) 0.0207(6) Uani 1 1 d . U . . .
N4 N 0.7505(3) -0.0030(2) 0.24564(13) 0.0214(6) Uani 1 1 d . U . . .
F5 F 1.2500(3) -0.19055(19) 0.22621(13) 0.0498(7) Uani 1 1 d . U . . .
F2 F 0.5099(3) 0.1374(2) 0.53535(10) 0.0490(7) Uani 1 1 d . U . . .
C1 C 0.6146(3) 0.3563(2) 0.26557(15) 0.0176(7) Uani 1 1 d . U . . .
C5 C 0.5494(3) 0.2827(3) 0.35696(15) 0.0198(7) Uani 1 1 d . U . . .
C50 C 1.0095(3) 0.2819(3) 0.21211(15) 0.0183(7) Uani 1 1 d . U . . .
N10 N 0.8468(3) 0.4433(2) 0.33787(12) 0.0213(6) Uani 1 1 d . U . . .
C35 C 0.9349(3) 0.2057(3) 0.03498(15) 0.0213(7) Uani 1 1 d . U . . .
C13 C 0.6452(3) 0.4705(3) 0.17919(15) 0.0210(7) Uani 1 1 d . U . . .
H13A H 0.7218 0.4244 0.1664 0.025 Uiso 1 1 calc R . . . .
H13B H 0.6681 0.5334 0.1734 0.025 Uiso 1 1 calc R . . . .
C44 C 1.0024(3) 0.1200(3) 0.26672(15) 0.0183(7) Uani 1 1 d . U . . .
C8 C 0.5508(4) 0.1029(3) 0.41549(16) 0.0238(8) Uani 1 1 d . U . . .
H8 H 0.5513 0.0416 0.4356 0.029 Uiso 1 1 calc R . . . .
C7 C 0.4909(4) 0.1842(3) 0.44045(15) 0.0240(8) Uani 1 1 d . U . . .
C2 C 0.5365(3) 0.5090(3) 0.27516(16) 0.0225(8) Uani 1 1 d . U . . .
H2 H 0.5157 0.5756 0.2660 0.027 Uiso 1 1 calc R . . . .
C14 C 0.5444(3) 0.4730(3) 0.14412(15) 0.0232(8) Uani 1 1 d . U . . .
H14A H 0.5828 0.4801 0.1042 0.028 Uiso 1 1 calc R . . . .
H14B H 0.5170 0.4115 0.1526 0.028 Uiso 1 1 calc R . . . .
C37 C 1.0822(4) 0.0539(3) 0.03740(16) 0.0258(8) Uani 1 1 d . U . . .
H37 H 1.0984 -0.0117 0.0504 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7393(4) -0.0829(3) 0.28450(17) 0.0265(8) Uani 1 1 d . U . . .
H12 H 0.7636 -0.1467 0.2774 0.032 Uiso 1 1 calc R . . . .
C65 C 0.6310(4) 0.4242(3) 0.50204(16) 0.0275(8) Uani 1 1 d . U . . .
H65 H 0.5631 0.3912 0.5104 0.033 Uiso 1 1 calc R . . . .
C62 C 0.8737(3) 0.3721(3) 0.32210(15) 0.0191(7) Uani 1 1 d . U . . .
C52 C 1.0970(3) 0.3297(3) 0.12477(15) 0.0225(8) Uani 1 1 d . U . . .
H52 H 1.1240 0.3702 0.0925 0.027 Uiso 1 1 calc R . . . .
C46 C 1.0372(4) -0.0498(3) 0.28474(16) 0.0247(8) Uani 1 1 d . U . . .
H46 H 1.0306 -0.1064 0.3094 0.030 Uiso 1 1 calc R . . . .
C33 C 0.8185(4) 0.5315(3) 0.03926(16) 0.0275(8) Uani 1 1 d . U . . .
H33 H 0.8643 0.5671 0.0538 0.033 Uiso 1 1 calc R . . . .
C40 C 1.0331(4) 0.2450(3) 0.00167(15) 0.0233(8) Uani 1 1 d . U . . .
H40 H 1.0180 0.3109 -0.0107 0.028 Uiso 1 1 calc R . . . .
C49 C 1.0582(3) 0.1157(3) 0.21217(15) 0.0200(7) Uani 1 1 d . U . . .
C29 C 0.7735(3) 0.3781(3) 0.03275(15) 0.0218(7) Uani 1 1 d . U . . .
C43 C 0.9101(4) 0.0005(3) 0.40685(16) 0.0261(8) Uani 1 1 d . U . . .
H43 H 0.9231 -0.0665 0.4119 0.031 Uiso 1 1 calc R . . . .
C74 C 0.7428(4) 0.6427(3) 0.27784(16) 0.0252(8) Uani 1 1 d . U . . .
H74 H 0.8195 0.6136 0.2570 0.030 Uiso 1 1 calc R . . . .
C23 C 0.6874(3) 0.2193(3) 0.03437(16) 0.0227(8) Uani 1 1 d . U . . .
C32 C 0.7318(4) 0.5768(3) 0.00438(16) 0.0273(8) Uani 1 1 d . U . . .
H32 H 0.7159 0.6436 -0.0043 0.033 Uiso 1 1 calc R . . . .
C69 C 0.7202(3) 0.6165(3) 0.33564(16) 0.0217(7) Uani 1 1 d . U . . .
C58 C 0.9955(3) 0.4564(3) 0.18606(15) 0.0216(7) Uani 1 1 d . U . . .
H58A H 0.9550 0.4593 0.2255 0.026 Uiso 1 1 calc R . . . .
H58B H 0.9329 0.4905 0.1620 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6873(4) -0.0522(3) 0.33415(16) 0.0250(8) Uani 1 1 d . U . . .
H11 H 0.6678 -0.0899 0.3688 0.030 Uiso 1 1 calc R . . . .
C30 C 0.6898(4) 0.4259(3) -0.00360(15) 0.0241(8) Uani 1 1 d . U . . .
H30 H 0.6458 0.3905 -0.0193 0.029 Uiso 1 1 calc R . . . .
C66 C 0.6865(4) 0.4395(3) 0.54484(16) 0.0285(9) Uani 1 1 d . U . . .
H66 H 0.6579 0.4166 0.5825 0.034 Uiso 1 1 calc R . . . .
C38 C 1.1772(4) 0.0953(3) 0.00382(16) 0.0278(8) Uani 1 1 d . U . . .
H38 H 1.2583 0.0583 -0.0068 0.033 Uiso 1 1 calc R . . . .
C9 C 0.6092(3) 0.1156(3) 0.36032(15) 0.0198(7) Uani 1 1 d . U . . .
C24 C 0.5665(4) 0.2201(3) 0.06509(19) 0.0332(9) Uani 1 1 d . U . . .
H24 H 0.5449 0.2460 0.0994 0.040 Uiso 1 1 calc R . . . .
C31 C 0.6688(4) 0.5232(3) -0.01757(16) 0.0275(8) Uani 1 1 d . U . . .
H31 H 0.6109 0.5532 -0.0423 0.033 Uiso 1 1 calc R . . . .
C63 C 0.7746(3) 0.5055(3) 0.43243(15) 0.0225(7) Uani 1 1 d . U . . .
C3 C 0.5069(3) 0.4595(3) 0.32554(15) 0.0207(7) Uani 1 1 d . U . . .
H3 H 0.4615 0.4840 0.3586 0.025 Uiso 1 1 calc R . . . .
C41 C 0.9048(3) 0.1512(2) 0.36588(15) 0.0177(7) Uani 1 1 d . U . . .
C22 C 0.7426(3) 0.2389(3) 0.16721(16) 0.0209(8) Uani 1 1 d . U . . .
C68 C 0.8277(4) 0.5210(3) 0.47654(16) 0.0267(8) Uani 1 1 d . U . . .
H68 H 0.8950 0.5545 0.4685 0.032 Uiso 1 1 calc R . . . .
C28 C 0.7127(4) 0.1815(3) -0.01605(17) 0.0264(8) Uani 1 1 d . U . . .
H28 H 0.7932 0.1807 -0.0387 0.032 Uiso 1 1 calc R . . . .
C72 C 0.5461(4) 0.7536(3) 0.27912(19) 0.0317(9) Uani 1 1 d . U . . .
H72 H 0.4871 0.7988 0.2601 0.038 Uiso 1 1 calc R . . . .
C6 C 0.4890(3) 0.2753(3) 0.41201(15) 0.0216(7) Uani 1 1 d . U . . .
H6 H 0.4481 0.3296 0.4296 0.026 Uiso 1 1 calc R . . . .
C70 C 0.6071(4) 0.6629(3) 0.36419(17) 0.0275(8) Uani 1 1 d . U . . .
H70 H 0.5878 0.6478 0.4036 0.033 Uiso 1 1 calc R . . . .
C60 C 1.0735(4) 0.6089(3) 0.18113(17) 0.0279(8) Uani 1 1 d . U . . .
H60A H 1.0256 0.6158 0.2191 0.033 Uiso 1 1 calc R . . . .
H60B H 1.1519 0.6332 0.1779 0.033 Uiso 1 1 calc R . . . .
C47 C 1.0929(4) -0.0520(3) 0.22863(16) 0.0251(8) Uani 1 1 d . U . . .
C64 C 0.6744(3) 0.4569(3) 0.44709(16) 0.0251(8) Uani 1 1 d . U . . .
H64 H 0.6348 0.4461 0.4183 0.030 Uiso 1 1 calc R . . . .
C42 C 0.8641(4) 0.0575(3) 0.44647(16) 0.0261(8) Uani 1 1 d . U . . .
H42 H 0.8377 0.0385 0.4850 0.031 Uiso 1 1 calc R . . . .
C34 C 0.8379(4) 0.4345(3) 0.05283(16) 0.0253(8) Uani 1 1 d . U . . .
H34 H 0.8974 0.4048 0.0768 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6100(3) 0.2045(3) 0.33120(15) 0.0199(7) Uani 1 1 d . U . . .
C18 C 0.7922(4) -0.0058(3) 0.18516(16) 0.0255(8) Uani 1 1 d . U . . .
H18A H 0.8793 -0.0431 0.1788 0.031 Uiso 0.797(9) 1 calc R . P A 1
H18B H 0.7936 0.0592 0.1662 0.031 Uiso 0.797(9) 1 calc R . P A 1
H18C H 0.8405 -0.0695 0.1784 0.031 Uiso 0.203(9) 1 calc R . P A 2
H18D H 0.8481 0.0401 0.1701 0.031 Uiso 0.203(9) 1 calc R . P A 2
C39 C 1.1523(4) 0.1910(3) -0.01399(16) 0.0272(8) Uani 1 1 d . U . . .
H39 H 1.2166 0.2200 -0.0370 0.033 Uiso 1 1 calc R . . . .
C48 C 1.1047(3) 0.0302(3) 0.19135(16) 0.0221(7) Uani 1 1 d . U . . .
H48 H 1.1429 0.0274 0.1534 0.027 Uiso 1 1 calc R . . . .
C54 C 0.9033(4) 0.2261(3) 0.49658(17) 0.0294(9) Uani 1 1 d . U . . .
H54A H 0.8743 0.2840 0.5151 0.035 Uiso 1 1 calc R . . . .
H54B H 0.8874 0.1721 0.5251 0.035 Uiso 1 1 calc R . . . .
C36 C 0.9640(4) 0.1086(3) 0.05186(16) 0.0242(8) Uani 1 1 d . U . . .
H36 H 0.8997 0.0788 0.0742 0.029 Uiso 1 1 calc R . . . .
C17 C 0.4276(4) 0.1715(3) 0.49966(17) 0.0302(9) Uani 1 1 d . U . . .
C71 C 0.5213(4) 0.7310(3) 0.33630(19) 0.0317(9) Uani 1 1 d . U . . .
H71 H 0.4456 0.7619 0.3569 0.038 Uiso 1 1 calc R . . . .
C55 C 1.0446(4) 0.2142(3) 0.47709(19) 0.0347(10) Uani 1 1 d . U . . .
H55A H 1.0751 0.1543 0.4607 0.042 Uiso 1 1 calc R . . . .
H55B H 1.0865 0.2090 0.5100 0.042 Uiso 1 1 calc R . . . .
C51 C 1.1139(3) 0.2356(3) 0.12919(15) 0.0209(7) Uani 1 1 d . U . . .
H51 H 1.1545 0.1967 0.1010 0.025 Uiso 1 1 calc R . . . .
C56 C 1.0840(4) 0.2945(3) 0.4341(2) 0.0385(10) Uani 1 1 d . U . . .
H56A H 1.0565 0.2928 0.3987 0.058 Uiso 1 1 calc GR . . . .
H56B H 1.1761 0.2872 0.4281 0.058 Uiso 1 1 calc GR . . . .
H56C H 1.0448 0.3550 0.4478 0.058 Uiso 1 1 calc GR . . . .
C59 C 1.1089(4) 0.5042(3) 0.17405(19) 0.0305(9) Uani 1 1 d . U . . .
H59A H 1.1521 0.4975 0.1353 0.037 Uiso 1 1 calc R . . . .
H59B H 1.1692 0.4717 0.1996 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5063(4) 0.1454(3) -0.0025(2) 0.0370(10) Uani 1 1 d . U . . .
H26 H 0.4460 0.1192 -0.0146 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4284(4) 0.5511(3) 0.15289(16) 0.0292(9) Uani 1 1 d . U . . .
H15A H 0.3658 0.5432 0.1310 0.035 Uiso 1 1 calc R . . . .
H15B H 0.3900 0.5445 0.1929 0.035 Uiso 1 1 calc R . . . .
C53 C 0.8233(4) 0.2327(3) 0.45122(16) 0.0250(8) Uani 1 1 d . U . . .
H53A H 0.7335 0.2382 0.4686 0.030 Uiso 1 1 calc R . . . .
H53B H 0.8315 0.2903 0.4244 0.030 Uiso 1 1 calc R . . . .
C27 C 0.6239(4) 0.1449(3) -0.03413(19) 0.0323(9) Uani 1 1 d . U . . .
H27 H 0.6444 0.1195 -0.0686 0.039 Uiso 1 1 calc R . . . .
C10 C 0.7077(3) 0.0756(3) 0.26990(15) 0.0211(7) Uani 1 1 d . U . . .
C67 C 0.7848(4) 0.4889(3) 0.53186(17) 0.0296(9) Uani 1 1 d . U . . .
H67 H 0.8228 0.5008 0.5609 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4562(5) 0.6496(3) 0.1360(2) 0.0401(11) Uani 1 1 d . U . . .
H16A H 0.4986 0.6557 0.0971 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.5111 0.6606 0.1603 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.3769 0.6961 0.1398 0.060 Uiso 1 1 calc GR . . . .
C73 C 0.6585(4) 0.7092(3) 0.24963(17) 0.0286(8) Uani 1 1 d . U . . .
H73 H 0.6773 0.7246 0.2102 0.034 Uiso 1 1 calc R . . . .
C76 C 0.9727(7) 0.6563(6) 0.3654(4) 0.0261(5) Uani 0.516(15) 1 d . U P B 1
H76 H 0.8995 0.6963 0.3820 0.031 Uiso 0.516(15) 1 calc R . P B 1
C75 C 0.9645(6) 0.5689(6) 0.3531(4) 0.0261(5) Uani 0.516(15) 1 d G U P B 1
C80 C 1.0716(7) 0.5105(6) 0.3287(4) 0.0261(5) Uani 0.516(15) 1 d G U P B 1
H80 H 1.0660 0.4507 0.3203 0.031 Uiso 0.516(15) 1 calc R . P B 1
C79 C 1.1869(6) 0.5394(7) 0.3166(3) 0.0261(5) Uani 0.516(15) 1 d G U P B 1
H79 H 1.2601 0.4994 0.2999 0.031 Uiso 0.516(15) 1 calc R . P B 1
C78 C 1.1951(6) 0.6267(7) 0.3289(3) 0.0261(5) Uani 0.516(15) 1 d G U P B 1
H78 H 1.2739 0.6465 0.3206 0.031 Uiso 0.516(15) 1 calc R . P B 1
C77 C 1.0880(8) 0.6852(5) 0.3533(4) 0.0261(5) Uani 0.516(15) 1 d G U P B 1
H77 H 1.0936 0.7449 0.3617 0.031 Uiso 0.516(15) 1 calc R . P B 1
B2 B 0.8243(4) 0.5373(3) 0.36671(18) 0.0228(8) Uani 1 1 d . U . . .
C19 C 0.7072(5) -0.0485(4) 0.1598(2) 0.0293(12) Uani 0.797(9) 1 d . U P A 1
H19A H 0.7164 -0.1164 0.1745 0.035 Uiso 0.797(9) 1 calc R . P A 1
H19B H 0.7345 -0.0434 0.1188 0.035 Uiso 0.797(9) 1 calc R . P A 1
B1 B 0.7926(4) 0.2651(3) 0.05286(17) 0.0212(8) Uani 1 1 d . U . . .
C83 C 1.2936(5) 0.1351(4) 0.3196(3) 0.0524(13) Uani 1 1 d . U . . .
H83A H 1.2015 0.1574 0.3298 0.063 Uiso 1 1 calc R . . . .
H83B H 1.3347 0.1551 0.3469 0.063 Uiso 1 1 calc R . . . .
C57 C 1.1411(4) -0.1460(3) 0.20897(17) 0.0329(9) Uani 1 1 d . U . . .
C25 C 0.4768(4) 0.1843(4) 0.0470(2) 0.0416(11) Uani 1 1 d . U . . .
H25 H 0.3951 0.1866 0.0687 0.050 Uiso 1 1 calc R . . . .
C21 C 0.4897(10) -0.0427(8) 0.1410(5) 0.046(2) Uani 0.797(9) 1 d . U P A 1
H21A H 0.5135 -0.0264 0.1006 0.069 Uiso 0.797(9) 1 calc GR . P A 1
H21B H 0.3999 -0.0166 0.1521 0.069 Uiso 0.797(9) 1 calc GR . P A 1
H21C H 0.5052 -0.1115 0.1504 0.069 Uiso 0.797(9) 1 calc GR . P A 1
C84 C 1.3347(5) 0.1842(5) 0.2636(3) 0.0601(15) Uani 1 1 d . U . . .
H84A H 1.4272 0.1630 0.2537 0.072 Uiso 1 1 calc R . . . .
H84B H 1.2949 0.1635 0.2362 0.072 Uiso 1 1 calc R . . . .
C61 C 0.9958(6) 0.6679(4) 0.1390(2) 0.0540(14) Uani 1 1 d . U . . .
H61A H 1.0417 0.6606 0.1012 0.081 Uiso 1 1 calc GR . . . .
H61B H 0.9797 0.7344 0.1448 0.081 Uiso 1 1 calc GR . . . .
H61C H 0.9152 0.6473 0.1436 0.081 Uiso 1 1 calc GR . . . .
C81 C 1.2736(6) -0.0162(4) 0.3833(3) 0.0640(16) Uani 1 1 d . U . . .
H81A H 1.2952 -0.0849 0.3839 0.096 Uiso 1 1 calc GR . . . .
H81B H 1.1817 0.0039 0.3922 0.096 Uiso 1 1 calc GR . . . .
H81C H 1.3136 0.0019 0.4111 0.096 Uiso 1 1 calc GR . . . .
C82 C 1.3197(5) 0.0301(4) 0.3266(3) 0.0573(14) Uani 1 1 d . U . . .
H82A H 1.4121 0.0073 0.3178 0.069 Uiso 1 1 calc R . . . .
H82B H 1.2804 0.0096 0.2989 0.069 Uiso 1 1 calc R . . . .
C85 C 1.3063(6) 0.2882(5) 0.2571(4) 0.075(2) Uani 1 1 d . U . . .
H85A H 1.3350 0.3128 0.2183 0.112 Uiso 1 1 calc GR . . . .
H85B H 1.3501 0.3103 0.2820 0.112 Uiso 1 1 calc GR . . . .
H85C H 1.2151 0.3107 0.2667 0.112 Uiso 1 1 calc GR . . . .
C20 C 0.5689(6) -0.0012(6) 0.1722(2) 0.0370(14) Uani 0.797(9) 1 d . U P A 1
H20A H 0.5595 0.0676 0.1602 0.044 Uiso 0.797(9) 1 calc R . P A 1
H20B H 0.5384 -0.0111 0.2129 0.044 Uiso 0.797(9) 1 calc R . P A 1
C4AA C 0.668(2) 0.0206(17) 0.1535(9) 0.032(3) Uani 0.203(9) 1 d . U P A 2
H4AA H 0.6151 0.0812 0.1639 0.039 Uiso 0.203(9) 1 calc R . P A 2
H4AB H 0.6958 0.0285 0.1125 0.039 Uiso 0.203(9) 1 calc R . P A 2
C6GA C 0.592(2) -0.054(2) 0.1688(10) 0.035(3) Uani 0.203(9) 1 d . U P A 2
H6GA H 0.5772 -0.0708 0.2099 0.042 Uiso 0.203(9) 1 calc R . P A 2
H6GB H 0.6370 -0.1108 0.1516 0.042 Uiso 0.203(9) 1 calc R . P A 2
C16A C 0.460(4) -0.015(3) 0.147(2) 0.038(6) Uani 0.203(9) 1 d . U P A 2
H16D H 0.4749 0.0083 0.1073 0.058 Uiso 0.203(9) 1 calc GR . P A 2
H16E H 0.4105 0.0357 0.1680 0.058 Uiso 0.203(9) 1 calc GR . P A 2
H16F H 0.4133 -0.0669 0.1529 0.058 Uiso 0.203(9) 1 calc GR . P A 2
C17A C 0.9574(6) 0.5777(6) 0.3561(4) 0.0261(5) Uani 0.484(15) 1 d . U P B 2
C11A C 1.0702(7) 0.5327(6) 0.3273(4) 0.0261(5) Uani 0.484(15) 1 d G U P B 2
H11A H 1.0742 0.4748 0.3138 0.031 Uiso 0.484(15) 1 calc R . P B 2
C5A C 1.1770(6) 0.5724(8) 0.3181(3) 0.0261(5) Uani 0.484(15) 1 d G U P B 2
H5A H 1.2541 0.5416 0.2983 0.031 Uiso 0.484(15) 1 calc R . P B 2
C20A C 1.1711(7) 0.6570(7) 0.3377(3) 0.0261(5) Uani 0.484(15) 1 d G U P B 2
H20C H 1.2441 0.6841 0.3314 0.031 Uiso 0.484(15) 1 calc R . P B 2
C2DC C 1.0583(8) 0.7021(5) 0.3666(4) 0.0261(5) Uani 0.484(15) 1 d G U P B 2
H2DC H 1.0543 0.7600 0.3801 0.031 Uiso 0.484(15) 1 calc R . P B 2
C8A C 0.9515(7) 0.6624(6) 0.3758(4) 0.0261(5) Uani 0.484(15) 1 d G U P B 2
H8A H 0.8744 0.6932 0.3956 0.031 Uiso 0.484(15) 1 calc R . 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
Pt2 C50 2.056(4) . ?
Pt2 C44 1.983(4) . ?
Pt2 C62 2.032(4) . ?
Pt2 C41 2.064(4) . ?
Pt1 C1 2.039(3) . ?
Pt1 C22 2.029(4) . ?
Pt1 C4 1.977(4) . ?
Pt1 C10 2.056(4) . ?
N7 C45 1.412(5) . ?
N7 C43 1.387(5) . ?
N7 C41 1.368(5) . ?
N2 C1 1.372(5) . ?
N2 C5 1.413(5) . ?
N2 C3 1.373(5) . ?
N9 C50 1.347(5) . ?
N9 C52 1.394(5) . ?
N9 C58 1.460(5) . ?
N8 C50 1.368(5) . ?
N8 C49 1.410(5) . ?
N8 C51 1.378(5) . ?
C45 C44 1.387(5) . ?
C45 C46 1.383(6) . ?
N3 C11 1.377(5) . ?
N3 C9 1.432(5) . ?
N3 C10 1.365(5) . ?
F6 C57 1.344(5) . ?
F4 C57 1.335(5) . ?
N6 C41 1.339(5) . ?
N6 C42 1.387(5) . ?
N6 C53 1.476(5) . ?
F3 C17 1.333(5) . ?
F1 C17 1.354(5) . ?
N1 C1 1.338(5) . ?
N1 C13 1.468(5) . ?
N1 C2 1.394(5) . ?
N5 C22 1.143(5) . ?
N5 B1 1.597(5) . ?
N4 C12 1.395(5) . ?
N4 C18 1.474(5) . ?
N4 C10 1.335(5) . ?
F5 C57 1.341(5) . ?
F2 C17 1.341(5) . ?
C5 C6 1.387(5) . ?
C5 C4 1.378(5) . ?
N10 C62 1.132(5) . ?
N10 B2 1.602(5) . ?
C35 C40 1.397(5) . ?
C35 C36 1.397(6) . ?
C35 B1 1.630(5) . ?
C13 C14 1.522(5) . ?
C44 C49 1.369(5) . ?
C8 C7 1.403(6) . ?
C8 C9 1.386(5) . ?
C7 C6 1.398(5) . ?
C7 C17 1.489(5) . ?
C2 C3 1.348(5) . ?
C14 C15 1.520(5) . ?
C37 C38 1.388(6) . ?
C37 C36 1.384(5) . ?
C12 C11 1.349(6) . ?
C65 C66 1.385(6) . ?
C65 C64 1.386(6) . ?
C52 C51 1.339(5) . ?
C46 C47 1.400(6) . ?
C33 C32 1.389(6) . ?
C33 C34 1.384(6) . ?
C40 C39 1.394(5) . ?
C49 C48 1.386(5) . ?
C29 C30 1.399(5) . ?
C29 C34 1.401(5) . ?
C29 B1 1.626(5) . ?
C43 C42 1.341(6) . ?
C74 C69 1.398(5) . ?
C74 C73 1.383(6) . ?
C23 C24 1.398(6) . ?
C23 C28 1.396(6) . ?
C23 B1 1.628(6) . ?
C32 C31 1.385(6) . ?
C69 C70 1.396(5) . ?
C69 B2 1.640(5) . ?
C58 C59 1.523(5) . ?
C30 C31 1.388(6) . ?
C66 C67 1.393(6) . ?
C38 C39 1.379(6) . ?
C9 C4 1.380(5) . ?
C24 C25 1.388(6) . ?
C63 C68 1.399(5) . ?
C63 C64 1.402(6) . ?
C63 B2 1.628(6) . ?
C68 C67 1.390(6) . ?
C28 C27 1.387(6) . ?
C72 C71 1.378(6) . ?
C72 C73 1.390(6) . ?
C70 C71 1.400(6) . ?
C60 C59 1.527(6) . ?
C60 C61 1.505(6) . ?
C47 C48 1.402(6) . ?
C47 C57 1.487(6) . ?
C18 C19 1.509(6) . ?
C18 C4AA 1.64(2) . ?
C54 C55 1.516(6) . ?
C54 C53 1.528(5) . ?
C55 C56 1.525(7) . ?
C26 C27 1.375(6) . ?
C26 C25 1.382(7) . ?
C15 C16 1.517(7) . ?
C76 C75 1.3900 . ?
C76 C77 1.3900 . ?
C75 C80 1.3900 . ?
C75 B2 1.667(6) . ?
C80 C79 1.3900 . ?
C79 C78 1.3900 . ?
C78 C77 1.3900 . ?
B2 C17A 1.660(7) . ?
C19 C20 1.521(9) . ?
C83 C84 1.481(9) . ?
C83 C82 1.489(8) . ?
C21 C20 1.540(13) . ?
C84 C85 1.474(10) . ?
C81 C82 1.493(9) . ?
C4AA C6GA 1.48(4) . ?
C6GA C16A 1.59(5) . ?
C17A C11A 1.3900 . ?
C17A C8A 1.3900 . ?
C11A C5A 1.3900 . ?
C5A C20A 1.3900 . ?
C20A C2DC 1.3900 . ?
C2DC C8A 1.3900 . ?

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
C50 Pt2 C41 155.05(14) . . ?
C44 Pt2 C50 77.67(14) . . ?
C44 Pt2 C62 178.49(14) . . ?
C44 Pt2 C41 77.72(14) . . ?
C62 Pt2 C50 101.66(14) . . ?
C62 Pt2 C41 102.85(14) . . ?
C1 Pt1 C10 155.43(15) . . ?
C22 Pt1 C1 100.55(15) . . ?
C22 Pt1 C10 103.35(15) . . ?
C4 Pt1 C1 77.92(14) . . ?
C4 Pt1 C22 175.43(14) . . ?
C4 Pt1 C10 77.81(15) . . ?
C43 N7 C45 131.5(3) . . ?
C41 N7 C45 117.8(3) . . ?
C41 N7 C43 110.5(3) . . ?
C1 N2 C5 117.0(3) . . ?
C1 N2 C3 111.3(3) . . ?
C3 N2 C5 131.6(3) . . ?
C50 N9 C52 109.8(3) . . ?
C50 N9 C58 126.6(3) . . ?
C52 N9 C58 123.5(3) . . ?
C50 N8 C49 117.4(3) . . ?
C50 N8 C51 111.4(3) . . ?
C51 N8 C49 131.0(3) . . ?
C44 C45 N7 110.6(3) . . ?
C46 C45 N7 128.3(3) . . ?
C46 C45 C44 121.0(4) . . ?
C11 N3 C9 131.8(3) . . ?
C10 N3 C11 111.2(3) . . ?
C10 N3 C9 116.9(3) . . ?
C41 N6 C42 110.8(3) . . ?
C41 N6 C53 125.4(3) . . ?
C42 N6 C53 123.7(3) . . ?
C1 N1 C13 125.4(3) . . ?
C1 N1 C2 110.6(3) . . ?
C2 N1 C13 123.8(3) . . ?
C22 N5 B1 174.6(4) . . ?
C12 N4 C18 123.8(3) . . ?
C10 N4 C12 110.9(3) . . ?
C10 N4 C18 125.0(3) . . ?
N2 C1 Pt1 114.4(2) . . ?
N1 C1 Pt1 140.9(3) . . ?
N1 C1 N2 104.6(3) . . ?
C6 C5 N2 127.2(3) . . ?
C4 C5 N2 110.7(3) . . ?
C4 C5 C6 122.1(3) . . ?
N9 C50 Pt2 141.3(3) . . ?
N9 C50 N8 104.7(3) . . ?
N8 C50 Pt2 113.8(3) . . ?
C62 N10 B2 171.1(3) . . ?
C40 C35 C36 115.7(3) . . ?
C40 C35 B1 124.2(3) . . ?
C36 C35 B1 120.0(3) . . ?
N1 C13 C14 112.5(3) . . ?
C45 C44 Pt2 119.9(3) . . ?
C49 C44 Pt2 120.0(3) . . ?
C49 C44 C45 120.2(3) . . ?
C9 C8 C7 117.3(3) . . ?
C8 C7 C17 117.9(3) . . ?
C6 C7 C8 122.7(3) . . ?
C6 C7 C17 119.5(3) . . ?
C3 C2 N1 107.3(3) . . ?
C15 C14 C13 115.1(3) . . ?
C36 C37 C38 119.7(4) . . ?
C11 C12 N4 106.9(3) . . ?
C66 C65 C64 120.0(4) . . ?
N10 C62 Pt2 175.4(3) . . ?
C51 C52 N9 108.2(3) . . ?
C45 C46 C47 117.5(4) . . ?
C34 C33 C32 119.8(4) . . ?
C39 C40 C35 122.2(4) . . ?
C44 C49 N8 111.1(3) . . ?
C44 C49 C48 121.6(3) . . ?
C48 C49 N8 127.3(3) . . ?
C30 C29 C34 115.7(3) . . ?
C30 C29 B1 123.1(3) . . ?
C34 C29 B1 121.2(3) . . ?
C42 C43 N7 106.4(3) . . ?
C73 C74 C69 122.9(4) . . ?
C24 C23 B1 123.4(4) . . ?
C28 C23 C24 116.2(4) . . ?
C28 C23 B1 120.3(3) . . ?
C31 C32 C33 119.1(4) . . ?
C74 C69 B2 120.6(3) . . ?
C70 C69 C74 116.0(3) . . ?
C70 C69 B2 123.4(3) . . ?
N9 C58 C59 111.3(3) . . ?
C12 C11 N3 106.3(3) . . ?
C31 C30 C29 122.3(4) . . ?
C65 C66 C67 119.1(4) . . ?
C39 C38 C37 119.3(4) . . ?
C8 C9 N3 128.0(3) . . ?
C4 C9 N3 110.4(3) . . ?
C4 C9 C8 121.5(3) . . ?
C25 C24 C23 122.1(4) . . ?
C32 C31 C30 120.3(4) . . ?
C68 C63 C64 116.4(4) . . ?
C68 C63 B2 124.3(4) . . ?
C64 C63 B2 119.4(3) . . ?
C2 C3 N2 106.1(3) . . ?
N7 C41 Pt2 113.8(2) . . ?
N6 C41 Pt2 141.3(3) . . ?
N6 C41 N7 104.9(3) . . ?
N5 C22 Pt1 175.2(3) . . ?
C67 C68 C63 121.9(4) . . ?
C27 C28 C23 122.0(4) . . ?
C71 C72 C73 119.1(4) . . ?
C5 C6 C7 116.9(3) . . ?
C69 C70 C71 121.8(4) . . ?
C61 C60 C59 113.6(4) . . ?
C46 C47 C48 122.5(4) . . ?
C46 C47 C57 117.6(4) . . ?
C48 C47 C57 119.9(4) . . ?
C65 C64 C63 122.4(4) . . ?
C43 C42 N6 107.4(3) . . ?
C33 C34 C29 122.9(4) . . ?
C5 C4 Pt1 119.9(3) . . ?
C5 C4 C9 119.5(3) . . ?
C9 C4 Pt1 120.3(3) . . ?
N4 C18 C19 112.2(3) . . ?
N4 C18 C4AA 109.2(8) . . ?
C38 C39 C40 120.1(4) . . ?
C49 C48 C47 117.2(3) . . ?
C55 C54 C53 115.9(3) . . ?
C37 C36 C35 122.9(4) . . ?
F3 C17 F1 105.8(3) . . ?
F3 C17 F2 106.8(3) . . ?
F3 C17 C7 113.7(3) . . ?
F1 C17 C7 112.6(3) . . ?
F2 C17 F1 104.6(3) . . ?
F2 C17 C7 112.6(3) . . ?
C72 C71 C70 120.4(4) . . ?
C54 C55 C56 114.2(4) . . ?
C52 C51 N8 105.9(3) . . ?
C58 C59 C60 113.2(3) . . ?
C27 C26 C25 119.2(4) . . ?
C16 C15 C14 113.7(3) . . ?
N6 C53 C54 111.9(3) . . ?
C26 C27 C28 120.4(4) . . ?
N3 C10 Pt1 114.5(3) . . ?
N4 C10 Pt1 140.8(3) . . ?
N4 C10 N3 104.8(3) . . ?
C68 C67 C66 120.2(4) . . ?
C74 C73 C72 119.8(4) . . ?
C75 C76 C77 120.0 . . ?
C76 C75 B2 118.9(5) . . ?
C80 C75 C76 120.0 . . ?
C80 C75 B2 121.1(5) . . ?
C75 C80 C79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C79 C78 C77 120.0 . . ?
C78 C77 C76 120.0 . . ?
N10 B2 C69 107.0(3) . . ?
N10 B2 C63 104.6(3) . . ?
N10 B2 C75 104.6(4) . . ?
N10 B2 C17A 110.0(4) . . ?
C69 B2 C75 110.8(4) . . ?
C69 B2 C17A 108.1(4) . . ?
C63 B2 C69 113.8(3) . . ?
C63 B2 C75 115.1(4) . . ?
C63 B2 C17A 113.1(4) . . ?
C18 C19 C20 112.9(4) . . ?
N5 B1 C35 105.6(3) . . ?
N5 B1 C29 106.5(3) . . ?
N5 B1 C23 106.1(3) . . ?
C29 B1 C35 114.9(3) . . ?
C29 B1 C23 111.7(3) . . ?
C23 B1 C35 111.3(3) . . ?
C84 C83 C82 117.3(5) . . ?
F6 C57 C47 111.9(4) . . ?
F4 C57 F6 106.4(3) . . ?
F4 C57 F5 106.6(4) . . ?
F4 C57 C47 113.0(3) . . ?
F5 C57 F6 105.6(3) . . ?
F5 C57 C47 112.8(4) . . ?
C26 C25 C24 120.1(4) . . ?
C85 C84 C83 116.7(6) . . ?
C83 C82 C81 115.4(5) . . ?
C19 C20 C21 109.9(6) . . ?
C6GA C4AA C18 111.5(18) . . ?
C4AA C6GA C16A 109(3) . . ?
C11A C17A B2 123.0(5) . . ?
C11A C17A C8A 120.0 . . ?
C8A C17A B2 117.0(5) . . ?
C5A C11A C17A 120.0 . . ?
C11A C5A C20A 120.0 . . ?
C2DC C20A C5A 120.0 . . ?
C20A C2DC C8A 120.0 . . ?
C2DC C8A C17A 120.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
