# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_pag22_s2620_sn1001
_database_code_depnum_ccdc_archive 'CCDC 2333196'
loop_
_audit_author_name
_audit_author_address
'Mohamed Metwaly'
;The University of Sydney
Australia
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        'Pentyl complex'
_chemical_formula_moiety         'C60 H76 N12 O4 Pt, 2(B F4)'
_chemical_formula_sum            'C60 H76 B2 F8 N12 O4 Pt'
_chemical_formula_weight         1398.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.3731(8)
_cell_length_b                   14.0167(7)
_cell_length_c                   17.0490(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.604(5)
_cell_angle_gamma                90
_cell_volume                     3106.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3270
_cell_measurement_theta_min      2.2670
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 5 0.0660
0 -2 -5 0.0770
1 5 -3 0.0474
-1 -5 3 0.0274
1 0 0 0.0248
-1 0 0 0.0248

_exptl_crystal_preparation       
'Heating platinum complex with isoquinoline urea derivative in acetonitrile'
_exptl_crystal_recrystallization_method 'From DMF/ether'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36390
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2930
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 106.00   1.00   60.00    --   14.75 178.00-180.00   67
  2  ω    -26.00  98.00   1.00   60.00    --   14.75  19.00 -30.00  124
  3  ω    -61.00  46.00   1.00   60.00    --   14.75 -57.00-180.00  107
  4  ω    -42.00  23.00   1.00   60.00    --  -11.78 -77.00  30.00   65
  5  ω    -47.00  21.00   1.00   60.00    --  -11.78  77.00 -60.00   68
  6  ω    -15.00  10.00   1.00   60.00    --  -11.78 -99.00 -60.00   25
  7  ω    -68.00  -7.00   1.00   60.00    --   14.75 -19.00 -60.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4534
_reflns_number_total             6356
_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       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0567
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C45(H45A,
 H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), N11(H11), N14(H14),
 C32(H32), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), N41(H41), N44(H44)
1.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.500000 0.500000 0.01425(5) Uani 1 2 d S . P . .
N1 N 0.4398(2) 0.53528(17) 0.59346(13) 0.0155(6) Uani 1 1 d . . . . .
C2 C 0.4871(2) 0.5082(2) 0.66773(15) 0.0167(6) Uani 1 1 d . . . . .
H2 H 0.548090 0.471206 0.674609 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4516(3) 0.5316(2) 0.73608(17) 0.0187(7) Uani 1 1 d . . . . .
C4 C 0.5056(2) 0.5059(2) 0.81635(16) 0.0207(7) Uani 1 1 d . . . . .
C5 C 0.4628(3) 0.5306(2) 0.87898(18) 0.0269(9) Uani 1 1 d . . . . .
H5 H 0.496313 0.512445 0.932395 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3703(3) 0.5823(2) 0.86571(19) 0.0286(9) Uani 1 1 d . . . . .
H6 H 0.343510 0.599386 0.910682 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3180(3) 0.6085(2) 0.79057(18) 0.0246(8) Uani 1 1 d . . . . .
H7 H 0.255188 0.642861 0.782983 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3582(3) 0.5839(2) 0.72434(18) 0.0181(7) Uani 1 1 d . . . . .
C9 C 0.3088(3) 0.6102(2) 0.64483(18) 0.0209(8) Uani 1 1 d . . . . .
H9 H 0.245961 0.644691 0.635108 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3504(2) 0.5864(2) 0.58180(18) 0.0182(7) Uani 1 1 d . . . . .
H10 H 0.316739 0.605797 0.528766 0.022 Uiso 1 1 calc R U . . .
N11 N 0.6007(2) 0.45918(19) 0.82605(14) 0.0245(7) Uani 1 1 d . . . . .
H11 H 0.631285 0.462862 0.785762 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6507(3) 0.4077(2) 0.89358(18) 0.0258(8) Uani 1 1 d . . . . .
O13 O 0.61277(19) 0.39334(17) 0.95108(12) 0.0330(6) Uani 1 1 d . . . . .
N14 N 0.7437(2) 0.37426(19) 0.88936(15) 0.0280(7) Uani 1 1 d . . . . .
H14 H 0.767318 0.386351 0.846403 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8052(3) 0.3185(2) 0.95495(18) 0.0262(8) Uani 1 1 d . . . . .
H15A H 0.850314 0.275468 0.932630 0.031 Uiso 1 1 calc R U . . .
H15B H 0.758640 0.278106 0.978072 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8718(3) 0.3769(2) 1.02240(18) 0.0264(8) Uani 1 1 d . . . . .
H16A H 0.923843 0.412287 1.001176 0.032 Uiso 1 1 calc R U . . .
H16B H 0.828271 0.424178 1.042009 0.032 Uiso 1 1 calc R U . . .
C17 C 0.9255(3) 0.3146(2) 1.0919(2) 0.0386(10) Uani 1 1 d . . . . .
H17A H 0.970520 0.269262 1.071904 0.046 Uiso 1 1 calc R U . . .
H17B H 0.872846 0.276739 1.110332 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9900(3) 0.3674(3) 1.1639(2) 0.0481(12) Uani 1 1 d . . . . .
H18A H 0.947368 0.417670 1.180792 0.058 Uiso 1 1 calc R U . . .
H18B H 1.011122 0.322239 1.209459 0.058 Uiso 1 1 calc R U . . .
C19 C 1.0839(4) 0.4123(3) 1.1466(3) 0.0660(15) Uani 1 1 d . . . . .
H19A H 1.125610 0.440587 1.196197 0.099 Uiso 1 1 calc R U . . .
H19B H 1.063445 0.462165 1.105670 0.099 Uiso 1 1 calc R U . . .
H19C H 1.124351 0.363646 1.126621 0.099 Uiso 1 1 calc R U . . .
N31 N 0.5866(2) 0.61931(17) 0.52027(13) 0.0154(6) Uani 1 1 d . . . . .
C32 C 0.6877(3) 0.6131(2) 0.54829(17) 0.0180(7) Uani 1 1 d . . . . .
H32 H 0.717773 0.551422 0.556291 0.022 Uiso 1 1 calc R U . . .
C33 C 0.7527(2) 0.6929(2) 0.56679(17) 0.0179(7) Uani 1 1 d . . . . .
C34 C 0.8614(3) 0.6845(2) 0.59891(19) 0.0236(8) Uani 1 1 d . . . . .
C35 C 0.9196(3) 0.7657(2) 0.6142(2) 0.0307(9) Uani 1 1 d . . . . .
H35 H 0.991643 0.761365 0.636044 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8729(3) 0.8553(2) 0.5977(2) 0.0358(10) Uani 1 1 d . . . . .
H36 H 0.914713 0.910801 0.607768 0.043 Uiso 1 1 calc R U . . .
C37 C 0.7703(3) 0.8656(2) 0.5678(2) 0.0332(9) Uani 1 1 d . . . . .
H37 H 0.741255 0.927483 0.557342 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7069(3) 0.7845(2) 0.55238(18) 0.0218(8) Uani 1 1 d . . . . .
C39 C 0.6004(3) 0.7887(2) 0.52355(19) 0.0271(8) Uani 1 1 d . . . . .
H39 H 0.567680 0.849229 0.514293 0.032 Uiso 1 1 calc R U . . .
C40 C 0.5424(3) 0.7083(2) 0.50842(18) 0.0224(8) Uani 1 1 d . . . . .
H40 H 0.469940 0.713675 0.489276 0.027 Uiso 1 1 calc R U . . .
N41 N 0.9027(2) 0.59285(18) 0.61413(16) 0.0266(7) Uani 1 1 d . . . . .
H41 H 0.865129 0.549642 0.631304 0.032 Uiso 1 1 calc R U . . .
C42 C 0.9986(3) 0.5648(2) 0.6042(2) 0.0303(9) Uani 1 1 d . . . . .
O43 O 1.06383(19) 0.62074(16) 0.59348(15) 0.0351(6) Uani 1 1 d . . . . .
N44 N 1.0113(2) 0.46833(19) 0.60672(18) 0.0321(8) Uani 1 1 d . . . . .
H44 H 0.960398 0.432179 0.613923 0.039 Uiso 1 1 calc R U . . .
C45 C 1.1054(3) 0.4231(2) 0.5980(2) 0.0290(9) Uani 1 1 d . . . . .
H45A H 1.147225 0.470240 0.576500 0.035 Uiso 1 1 calc R U . . .
H45B H 1.088036 0.370543 0.558318 0.035 Uiso 1 1 calc R U . . .
C46 C 1.1683(3) 0.3838(2) 0.67652(19) 0.0278(8) Uani 1 1 d . . . . .
H46A H 1.126079 0.337524 0.698558 0.033 Uiso 1 1 calc R U . . .
H46B H 1.186894 0.436518 0.715872 0.033 Uiso 1 1 calc R U . . .
C47 C 1.2662(3) 0.3346(2) 0.66666(18) 0.0261(8) Uani 1 1 d . . . . .
H47A H 1.247298 0.280452 0.628772 0.031 Uiso 1 1 calc R U . . .
H47B H 1.306902 0.380210 0.642486 0.031 Uiso 1 1 calc R U . . .
C48 C 1.3325(3) 0.2979(2) 0.74533(19) 0.0340(9) Uani 1 1 d . . . . .
H48A H 1.292803 0.249996 0.768148 0.041 Uiso 1 1 calc R U . . .
H48B H 1.348453 0.351484 0.784070 0.041 Uiso 1 1 calc R U . . .
C49 C 1.4322(3) 0.2531(3) 0.7367(2) 0.0494(12) Uani 1 1 d . . . . .
H49A H 1.417174 0.198361 0.700002 0.074 Uiso 1 1 calc R U . . .
H49B H 1.471658 0.231586 0.789674 0.074 Uiso 1 1 calc R U . . .
H49C H 1.472514 0.300198 0.714809 0.074 Uiso 1 1 calc R U . . .
B61 B 0.7519(3) 0.3824(3) 0.6736(2) 0.0233(9) Uani 1 1 d . . . . .
F62 F 0.73082(15) 0.46815(13) 0.70741(10) 0.0317(5) Uani 1 1 d . . . . .
F63 F 0.81533(16) 0.32713(13) 0.73208(11) 0.0371(5) Uani 1 1 d . . . . .
F64 F 0.66147(16) 0.33600(13) 0.64004(12) 0.0381(5) Uani 1 1 d . . . . .
F65 F 0.80194(15) 0.40394(12) 0.61178(10) 0.0278(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.009(2) . ?
Pt1 N1 2.009(2) 3_666 ?
Pt1 N31 2.017(2) 3_666 ?
Pt1 N31 2.017(2) . ?
N1 C2 1.330(3) . ?
N1 C10 1.368(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(4) . ?
C3 C4 1.435(4) . ?
C3 C8 1.422(4) . ?
C4 C5 1.369(4) . ?
C4 N11 1.405(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.358(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(4) . ?
C8 C9 1.410(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(4) . ?
C10 H10 0.9500 . ?
N11 H11 0.8800 . ?
N11 C12 1.390(4) . ?
C12 O13 1.222(4) . ?
C12 N14 1.346(4) . ?
N14 H14 0.8800 . ?
N14 C15 1.451(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.511(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.517(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.496(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N31 C32 1.327(4) . ?
N31 C40 1.375(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(4) . ?
C33 C34 1.432(4) . ?
C33 C38 1.419(4) . ?
C34 C35 1.370(4) . ?
C34 N41 1.398(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.354(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(4) . ?
C38 C39 1.395(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.358(4) . ?
C40 H40 0.9500 . ?
N41 H41 0.8800 . ?
N41 C42 1.390(5) . ?
C42 O43 1.217(4) . ?
C42 N44 1.363(4) . ?
N44 H44 0.8800 . ?
N44 C45 1.448(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.508(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.524(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.513(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.513(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
B61 F62 1.390(4) . ?
B61 F63 1.384(4) . ?
B61 F64 1.374(4) . ?
B61 F65 1.408(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 3_666 ?
N1 Pt1 N31 88.91(10) 3_666 3_666 ?
N1 Pt1 N31 88.91(10) . . ?
N1 Pt1 N31 91.09(10) . 3_666 ?
N1 Pt1 N31 91.09(10) 3_666 . ?
N31 Pt1 N31 180.0 3_666 . ?
C2 N1 Pt1 119.7(2) . . ?
C2 N1 C10 119.4(3) . . ?
C10 N1 Pt1 120.88(19) . . ?
N1 C2 H2 118.4 . . ?
N1 C2 C3 123.2(3) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 122.9(3) . . ?
C2 C3 C8 117.6(3) . . ?
C8 C3 C4 119.5(3) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 N11 124.0(3) . . ?
N11 C4 C3 117.9(3) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.9(3) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C3 120.2(3) . . ?
C7 C8 C9 121.9(3) . . ?
C9 C8 C3 117.8(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
N1 C10 H10 119.4 . . ?
C9 C10 N1 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C4 N11 H11 117.1 . . ?
C12 N11 C4 125.8(3) . . ?
C12 N11 H11 117.1 . . ?
O13 C12 N11 122.7(3) . . ?
O13 C12 N14 123.3(3) . . ?
N14 C12 N11 114.0(3) . . ?
C12 N14 H14 119.7 . . ?
C12 N14 C15 120.7(3) . . ?
C15 N14 H14 119.7 . . ?
N14 C15 H15A 108.6 . . ?
N14 C15 H15B 108.6 . . ?
N14 C15 C16 114.7(3) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.6(3) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C16 C17 C18 115.3(3) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.9(4) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 N31 Pt1 120.2(2) . . ?
C32 N31 C40 118.6(3) . . ?
C40 N31 Pt1 121.2(2) . . ?
N31 C32 H32 118.2 . . ?
N31 C32 C33 123.6(3) . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C34 122.6(3) . . ?
C32 C33 C38 117.5(3) . . ?
C38 C33 C34 119.9(3) . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 N41 123.1(3) . . ?
N41 C34 C33 117.9(3) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.4(3) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C33 118.9(3) . . ?
C39 C38 C33 117.6(3) . . ?
C39 C38 C37 123.5(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
N31 C40 H40 119.4 . . ?
C39 C40 N31 121.3(3) . . ?
C39 C40 H40 119.4 . . ?
C34 N41 H41 117.5 . . ?
C42 N41 C34 125.0(3) . . ?
C42 N41 H41 117.5 . . ?
O43 C42 N41 123.4(3) . . ?
O43 C42 N44 123.8(4) . . ?
N44 C42 N41 112.8(3) . . ?
C42 N44 H44 118.8 . . ?
C42 N44 C45 122.4(3) . . ?
C45 N44 H44 118.8 . . ?
N44 C45 H45A 109.1 . . ?
N44 C45 H45B 109.1 . . ?
N44 C45 C46 112.7(3) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C45 C46 C47 112.5(3) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C46 113.3(3) . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C47 C48 C49 113.6(3) . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F62 B61 F65 107.7(3) . . ?
F63 B61 F62 109.6(3) . . ?
F63 B61 F65 109.9(3) . . ?
F64 B61 F62 109.7(3) . . ?
F64 B61 F63 111.4(3) . . ?
F64 B61 F65 108.4(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11 F62 0.88 2.10 2.965(3) 168.8 . yes
N14 H14 F63 0.88 2.34 3.123(3) 147.9 . yes
N41 H41 F65 0.88 2.21 2.967(3) 144.7 . yes
N44 H44 F65 0.88 2.15 2.962(4) 153.7 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C2 C3 178.6(2) . . . . ?
Pt1 N1 C10 C9 179.6(2) . . . . ?
Pt1 N31 C32 C33 -177.5(2) . . . . ?
Pt1 N31 C40 C39 178.7(2) . . . . ?
N1 C2 C3 C4 -177.1(3) . . . . ?
N1 C2 C3 C8 2.3(5) . . . . ?
C2 N1 C10 C9 -0.1(4) . . . . ?
C2 C3 C4 C5 -178.6(3) . . . . ?
C2 C3 C4 N11 3.1(5) . . . . ?
C2 C3 C8 C7 179.2(3) . . . . ?
C2 C3 C8 C9 -1.1(4) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C3 C4 N11 C12 -162.3(3) . . . . ?
C3 C8 C9 C10 -0.5(4) . . . . ?
C4 C3 C8 C7 -1.3(5) . . . . ?
C4 C3 C8 C9 178.3(3) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C4 N11 C12 O13 4.2(5) . . . . ?
C4 N11 C12 N14 -176.6(3) . . . . ?
C5 C4 N11 C12 19.5(5) . . . . ?
C5 C6 C7 C8 -0.6(5) . . . . ?
C6 C7 C8 C3 0.7(5) . . . . ?
C6 C7 C8 C9 -179.0(3) . . . . ?
C7 C8 C9 C10 179.1(3) . . . . ?
C8 C3 C4 C5 2.0(5) . . . . ?
C8 C3 C4 N11 -176.3(3) . . . . ?
C8 C9 C10 N1 1.2(5) . . . . ?
C10 N1 C2 C3 -1.8(4) . . . . ?
N11 C4 C5 C6 176.2(3) . . . . ?
N11 C12 N14 C15 -179.6(3) . . . . ?
C12 N14 C15 C16 -85.8(4) . . . . ?
O13 C12 N14 C15 -0.4(5) . . . . ?
N14 C15 C16 C17 174.5(3) . . . . ?
C15 C16 C17 C18 -177.3(4) . . . . ?
C16 C17 C18 C19 -69.0(5) . . . . ?
N31 C32 C33 C34 178.4(3) . . . . ?
N31 C32 C33 C38 -1.7(4) . . . . ?
C32 N31 C40 C39 1.1(4) . . . . ?
C32 C33 C34 C35 179.1(3) . . . . ?
C32 C33 C34 N41 -1.8(5) . . . . ?
C32 C33 C38 C37 -178.0(3) . . . . ?
C32 C33 C38 C39 2.1(4) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C33 C34 N41 C42 144.7(3) . . . . ?
C33 C38 C39 C40 -1.1(5) . . . . ?
C34 C33 C38 C37 1.9(5) . . . . ?
C34 C33 C38 C39 -178.0(3) . . . . ?
C34 C35 C36 C37 1.1(6) . . . . ?
C34 N41 C42 O43 12.2(5) . . . . ?
C34 N41 C42 N44 -167.0(3) . . . . ?
C35 C34 N41 C42 -36.1(5) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C36 C37 C38 C33 -1.5(5) . . . . ?
C36 C37 C38 C39 178.4(3) . . . . ?
C37 C38 C39 C40 179.1(3) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C38 C33 C34 N41 178.3(3) . . . . ?
C38 C39 C40 N31 -0.6(5) . . . . ?
C40 N31 C32 C33 0.1(4) . . . . ?
N41 C34 C35 C36 -179.8(3) . . . . ?
N41 C42 N44 C45 -179.8(3) . . . . ?
C42 N44 C45 C46 106.7(4) . . . . ?
O43 C42 N44 C45 1.0(5) . . . . ?
N44 C45 C46 C47 178.9(3) . . . . ?
C45 C46 C47 C48 177.8(3) . . . . ?
C46 C47 C48 C49 -177.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_pat4
_database_code_depnum_ccdc_archive 'CCDC 2333218'
loop_
_audit_author_name
_audit_author_address
'Lauren Macreadie '
;The University of New South Wales 
Australia
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2024-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H100 N12 O4 Pt, 2(B F4)'
_chemical_formula_sum            'C72 H100 B2 F8 N12 O4 Pt'
_chemical_formula_weight         1566.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.013(2)
_cell_length_b                   13.708(3)
_cell_length_c                   14.075(3)
_cell_angle_alpha                114.46(3)
_cell_angle_beta                 99.20(3)
_cell_angle_gamma                104.70(3)
_cell_volume                     1784.1(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    29373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.698
_cell_measurement_theta_min      1.667
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29373
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         1.667
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'ADSC Quantum 350r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Australian Synchrotron MX2'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8367
_reflns_number_total             8368
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+0.3046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Pt1(0.5)
 Fixed Uiso: H5(0.044) H6(0.046) H2(0.047) H23(0.038) H17(0.042) H16(0.038)
 H26(0.047) H13(0.045) H24(0.047) H19(0.043) H1(0.057) H25(0.049) H20(0.046)
 H31A(0.046) H31B(0.046) H30A(0.045) H30B(0.045) H29A(0.046) H29B(0.046)
 H34A(0.046) H34B(0.046) H33A(0.046) H33B(0.046) H12(0.047) H32A(0.045)
 H32B(0.045) H18(0.044) H35A(0.047) H35B(0.047) H11(0.046) H5A(0.053)
 H5B(0.053) H4A(0.056) H4B(0.056) H36A(0.071) H36B(0.071) H36C(0.071)
 H6A(0.053) H6B(0.053) H8A(0.055) H8B(0.055) H3A(0.056) H3B(0.056) H2A(0.063)
 H2B(0.063) H7A(0.057) H7B(0.057) H1A(0.085) H1B(0.085) H1C(0.085)
 Fixed X: Pt1(0) H5(0.3635) H6(0.4968) H2(0.0566) H23(0.2029) H17(-0.2574)
 H16(0.0009) H26(0.4035) H13(-0.434) H24(0.1177) H19(-0.0872) H1(0.2118)
 H25(0.2866) H20(-0.026) H31A(0.827) H31B(0.7081) H30A(0.6871) H30B(0.5681)
 H29A(0.5662) H29B(0.6873) H34A(0.945) H34B(0.8406) H33A(0.9683) H33B(0.856)
 H12(-0.367) H32A(0.8139) H32B(0.7019) H18(-0.3893) H35A(1.0098) H35B(1.1138)
 H11(-0.1716) H5A(0.3001) H5B(0.3805) H4A(0.5038) H4B(0.5797) H36A(1.0732)
 H36B(0.9739) H36C(1.1276) H6A(0.3503) H6B(0.439) H8A(0.2156) H8B(0.343)
 H3A(0.4477) H3B(0.514) H2A(0.6666) H2B(0.7245) H7A(0.2324) H7B(0.1585)
 H1A(0.5874) H1B(0.6487) H1C(0.7436)
 Fixed Y: Pt1(0.5) H5(0.7137) H6(0.6465) H2(0.2766) H23(0.6456) H17(0.4968)
 H16(0.3551) H26(0.9732) H13(0.2894) H24(1.0378) H19(0.7023) H1(0.2212)
 H25(1.0916) H20(0.8854) H31A(0.6414) H31B(0.5696) H30A(0.5901) H30B(0.5123)
 H29A(0.6785) H29B(0.757) H34A(0.3505) H34B(0.2833) H33A(0.5271) H33B(0.4571)
 H12(0.1736) H32A(0.4665) H32B(0.3973) H18(0.4159) H35A(0.345) H35B(0.4072)
 H11(0.1391) H5A(-0.1701) H5B(-0.0502) H4A(-0.1643) H4B(-0.0528) H36A(0.2253)
 H36B(0.1646) H36C(0.2263) H6A(-0.0849) H6B(0.0341) H8A(0.047) H8B(0.1371) H3A(-
 0.2757) H3B(-0.1646) H2A(-0.2413) H2B(-0.1466) H7A(0.0389) H7B(-0.0646) H1A(-
 0.3827) H1B(-0.2876) H1C(-0.3202)
 Fixed Z: Pt1(0) H5(0.3339) H6(0.386) H2(0.1731) H23(0.2142) H17(0.0524)
 H16(0.103) H26(0.5558) H13(0.2216) H24(0.3969) H19(0.0648) H1(0.1741)
 H25(0.55) H20(0.2075) H31A(0.5968) H31B(0.6207) H30A(0.4245) H30B(0.4434)
 H29A(0.5918) H29B(0.5752) H34A(0.4664) H34B(0.5053) H33A(0.6187) H33B(0.6499)
 H12(0.282) H32A(0.4477) H32B(0.4794) H18(0.1314) H35A(0.6691) H35B(0.6258)
 H11(0.266) H5A(0.1001) H5B(0.2085) H4A(0.0538) H4B(0.1699) H36A(0.4735)
 H36B(0.5207) H36C(0.5865) H6A(-0.0099) H6B(0.096) H8A(0.2238) H8B(0.2264)
 H3A(0.1392) H3B(0.2569) H2A(0.1133) H2B(0.2396) H7A(0.0217) H7B(0.0413)
 H1A(0.164) H1B(0.2902) H1C(0.2167)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.5000 0.0000 0.02911(4) Uani 1 2 d S . P . .
N4 N 0.05365(18) 0.65857(17) 0.12843(15) 0.0312(3) Uani 1 1 d . . . . .
F1 F 0.42280(19) 0.4103(2) 0.21172(17) 0.0599(5) Uani 1 1 d . . . . .
O2 O 0.48396(18) 0.84639(17) 0.58255(14) 0.0403(4) Uani 1 1 d . . . . .
F4 F 0.3597(2) 0.43192(19) 0.06224(15) 0.0590(5) Uani 1 1 d . . . . .
F3 F 0.3308(2) 0.54146(19) 0.22252(17) 0.0671(6) Uani 1 1 d . . . . .
N3 N -0.11596(18) 0.43128(16) 0.07129(14) 0.0313(3) Uani 1 1 d . . . . .
F2 F 0.20739(18) 0.3524(2) 0.12360(18) 0.0597(5) Uani 1 1 d . . . . .
N5 N 0.3748(2) 0.76953(18) 0.39895(15) 0.0368(4) Uani 1 1 d . . . . .
H5 H 0.3635 0.7137 0.3339 0.044 Uiso 1 1 calc R U . . .
N6 N 0.5162(2) 0.6947(2) 0.45600(16) 0.0383(4) Uani 1 1 d . . . . .
H6 H 0.4968 0.6465 0.3860 0.046 Uiso 1 1 calc R U . . .
N2 N 0.0054(2) 0.2278(2) 0.18815(18) 0.0388(4) Uani 1 1 d . . . . .
H2 H 0.0566 0.2766 0.1731 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1561(2) 0.69510(19) 0.21473(17) 0.0313(4) Uani 1 1 d . . . . .
H23 H 0.2029 0.6456 0.2142 0.038 Uiso 1 1 calc R U . . .
O1 O -0.0017(2) 0.0771(2) 0.2232(2) 0.0552(5) Uani 1 1 d . . . . .
C22 C 0.1980(2) 0.80471(19) 0.30724(17) 0.0318(4) Uani 1 1 d . . . . .
C27 C 0.3052(2) 0.8419(2) 0.40224(17) 0.0333(4) Uani 1 1 d . . . . .
C17 C -0.2316(2) 0.4499(2) 0.07952(18) 0.0353(4) Uani 1 1 d . . . . .
H17 H -0.2574 0.4968 0.0524 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0799(2) 0.36623(19) 0.10898(17) 0.0315(4) Uani 1 1 d . . . . .
H16 H 0.0009 0.3551 0.1030 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3346(2) 0.9481(2) 0.49147(19) 0.0389(5) Uani 1 1 d . . . . .
H26 H 0.4035 0.9732 0.5558 0.047 Uiso 1 1 calc R U . . .
C13 C -0.3538(2) 0.2775(2) 0.21454(19) 0.0379(5) Uani 1 1 d . . . . .
H13 H -0.4340 0.2894 0.2216 0.045 Uiso 1 1 calc R U . . .
C15 C -0.1549(2) 0.31209(19) 0.15787(17) 0.0322(4) Uani 1 1 d . . . . .
C24 C 0.1629(3) 0.9875(2) 0.3977(2) 0.0391(5) Uani 1 1 d . . . . .
H24 H 0.1177 1.0378 0.3969 0.047 Uiso 1 1 calc R U . . .
C19 C -0.0140(2) 0.7291(2) 0.12659(19) 0.0360(4) Uani 1 1 d . . . . .
H19 H -0.0872 0.7023 0.0648 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1278(2) 0.8780(2) 0.30579(18) 0.0345(4) Uani 1 1 d . . . . .
C10 C -0.1144(2) 0.2406(2) 0.19685(17) 0.0346(4) Uani 1 1 d . . . . .
N1 N 0.1758(2) 0.1631(2) 0.1849(2) 0.0478(5) Uani 1 1 d . . . . .
H1 H 0.2118 0.2212 0.1741 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2638(3) 1.0190(2) 0.4877(2) 0.0406(5) Uani 1 1 d . . . . .
H25 H 0.2866 1.0916 0.5500 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0212(2) 0.8374(2) 0.2117(2) 0.0383(5) Uani 1 1 d . . . . .
H20 H -0.0260 0.8854 0.2075 0.046 Uiso 1 1 calc R U . . .
C31 C 0.7460(2) 0.5724(2) 0.56228(19) 0.0384(5) Uani 1 1 d . . . . .
H31A H 0.8270 0.6414 0.5968 0.046 Uiso 1 1 calc R U . . .
H31B H 0.7081 0.5696 0.6207 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4605(2) 0.7757(2) 0.48739(18) 0.0348(4) Uani 1 1 d . . . . .
C30 C 0.6476(2) 0.5829(2) 0.48075(19) 0.0374(4) Uani 1 1 d . . . . .
H30A H 0.6871 0.5901 0.4245 0.045 Uiso 1 1 calc R U . . .
H30B H 0.5681 0.5123 0.4434 0.045 Uiso 1 1 calc R U . . .
C14 C -0.2748(2) 0.3310(2) 0.16692(17) 0.0343(4) Uani 1 1 d . . . . .
C29 C 0.6080(2) 0.6862(2) 0.53679(19) 0.0380(5) Uani 1 1 d . . . . .
H29A H 0.5662 0.6785 0.5918 0.046 Uiso 1 1 calc R U . . .
H29B H 0.6873 0.7570 0.5752 0.046 Uiso 1 1 calc R U . . .
C34 C 0.9206(2) 0.3515(2) 0.53145(19) 0.0380(5) Uani 1 1 d . . . . .
H34A H 0.9450 0.3505 0.4664 0.046 Uiso 1 1 calc R U . . .
H34B H 0.8406 0.2833 0.5053 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8877(2) 0.4584(2) 0.58824(19) 0.0382(5) Uani 1 1 d . . . . .
H33A H 0.9683 0.5271 0.6187 0.046 Uiso 1 1 calc R U . . .
H33B H 0.8560 0.4571 0.6499 0.046 Uiso 1 1 calc R U . . .
C12 C -0.3135(3) 0.2090(2) 0.25016(19) 0.0395(5) Uani 1 1 d . . . . .
H12 H -0.3670 0.1736 0.2820 0.047 Uiso 1 1 calc R U . . .
C32 C 0.7821(2) 0.4663(2) 0.50953(19) 0.0377(5) Uani 1 1 d . . . . .
H32A H 0.8139 0.4665 0.4477 0.045 Uiso 1 1 calc R U . . .
H32B H 0.7019 0.3973 0.4794 0.045 Uiso 1 1 calc R U . . .
C18 C -0.3099(2) 0.4016(2) 0.12623(19) 0.0365(4) Uani 1 1 d . . . . .
H18 H -0.3893 0.4159 0.1314 0.044 Uiso 1 1 calc R U . . .
C35 C 1.0317(2) 0.3417(2) 0.6026(2) 0.0394(5) Uani 1 1 d . . . . .
H35A H 1.0098 0.3450 0.6691 0.047 Uiso 1 1 calc R U . . .
H35B H 1.1138 0.4072 0.6258 0.047 Uiso 1 1 calc R U . . .
C11 C -0.1955(2) 0.1885(2) 0.24144(18) 0.0379(5) Uani 1 1 d . . . . .
H11 H -0.1716 0.1391 0.2660 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3767(3) -0.0979(2) 0.1319(2) 0.0442(5) Uani 1 1 d . . . . .
H5A H 0.3001 -0.1701 0.1001 0.053 Uiso 1 1 calc R U . . .
H5B H 0.3805 -0.0502 0.2085 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5032(3) -0.1257(3) 0.1307(2) 0.0467(6) Uani 1 1 d . . . . .
H4A H 0.5038 -0.1643 0.0538 0.056 Uiso 1 1 calc R U . . .
H4B H 0.5797 -0.0528 0.1699 0.056 Uiso 1 1 calc R U . . .
C36 C 1.0536(3) 0.2294(3) 0.5402(2) 0.0475(6) Uani 1 1 d . . . . .
H36A H 1.0732 0.2253 0.4735 0.071 Uiso 1 1 calc R U . . .
H36B H 0.9739 0.1646 0.5207 0.071 Uiso 1 1 calc R U . . .
H36C H 1.1276 0.2263 0.5865 0.071 Uiso 1 1 calc R U . . .
B1 B 0.3323(3) 0.4341(3) 0.1545(2) 0.0404(5) Uani 1 1 d . . . . .
C6 C 0.3587(3) -0.0346(2) 0.0673(2) 0.0438(5) Uani 1 1 d . . . . .
H6A H 0.3503 -0.0849 -0.0099 0.053 Uiso 1 1 calc R U . . .
H6B H 0.4390 0.0341 0.0960 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0552(3) 0.1486(2) 0.1999(2) 0.0410(5) Uani 1 1 d . . . . .
C8 C 0.2494(3) 0.0893(3) 0.1854(2) 0.0462(6) Uani 1 1 d . . . . .
H8A H 0.2156 0.0470 0.2238 0.055 Uiso 1 1 calc R U . . .
H8B H 0.3430 0.1371 0.2264 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5203(3) -0.2003(3) 0.1816(2) 0.0469(6) Uani 1 1 d . . . . .
H3A H 0.4477 -0.2757 0.1392 0.056 Uiso 1 1 calc R U . . .
H3B H 0.5140 -0.1646 0.2569 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6524(3) -0.2195(3) 0.1859(3) 0.0525(7) Uani 1 1 d . . . . .
H2A H 0.6666 -0.2413 0.1133 0.063 Uiso 1 1 calc R U . . .
H2B H 0.7245 -0.1466 0.2396 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2394(3) 0.0035(3) 0.0700(2) 0.0476(6) Uani 1 1 d . . . . .
H7A H 0.2324 0.0389 0.0217 0.057 Uiso 1 1 calc R U . . .
H7B H 0.1585 -0.0646 0.0413 0.057 Uiso 1 1 calc R U . . .
C1 C 0.6585(3) -0.3103(3) 0.2169(3) 0.0568(7) Uani 1 1 d . . . . .
H1A H 0.5874 -0.3827 0.1640 0.085 Uiso 1 1 calc R U . . .
H1B H 0.6487 -0.2876 0.2902 0.085 Uiso 1 1 calc R U . . .
H1C H 0.7436 -0.3202 0.2167 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N4 2.024(2) . ?
Pt1 N4 2.024(2) 2_565 ?
Pt1 N3 2.027(2) 2_565 ?
Pt1 N3 2.027(2) . ?
N4 C23 1.330(3) . ?
N4 C19 1.368(3) . ?
F1 B1 1.369(3) . ?
O2 C28 1.220(3) . ?
F4 B1 1.369(3) . ?
F3 B1 1.391(4) . ?
N3 C17 1.374(3) . ?
N3 C16 1.319(3) . ?
F2 B1 1.400(4) . ?
N5 H5 0.8800 . ?
N5 C27 1.390(3) . ?
N5 C28 1.395(3) . ?
N6 H6 0.8800 . ?
N6 C28 1.353(3) . ?
N6 C29 1.459(3) . ?
N2 H2 0.8800 . ?
N2 C10 1.392(3) . ?
N2 C9 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.415(3) . ?
O1 C9 1.217(4) . ?
C22 C27 1.438(3) . ?
C22 C21 1.419(3) . ?
C27 C26 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.415(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.404(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.418(3) . ?
C13 C12 1.365(4) . ?
C15 C10 1.431(3) . ?
C15 C14 1.424(3) . ?
C24 H24 0.9500 . ?
C24 C21 1.420(3) . ?
C24 C25 1.371(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(3) . ?
C21 C20 1.415(3) . ?
C10 C11 1.389(3) . ?
N1 H1 0.8800 . ?
N1 C9 1.356(4) . ?
N1 C8 1.449(4) . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.527(3) . ?
C31 C32 1.522(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.522(4) . ?
C14 C18 1.412(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.519(4) . ?
C34 C35 1.524(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.531(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.410(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C18 H18 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.528(4) . ?
C11 H11 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.535(4) . ?
C5 C6 1.518(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.503(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.532(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.526(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.539(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.492(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pt1 N4 180.0 . 2_565 ?
N4 Pt1 N3 90.93(8) . . ?
N4 Pt1 N3 89.07(8) . 2_565 ?
N4 Pt1 N3 90.93(8) 2_565 2_565 ?
N4 Pt1 N3 89.07(8) 2_565 . ?
N3 Pt1 N3 180.0 2_565 . ?
C23 N4 Pt1 119.97(16) . . ?
C23 N4 C19 119.69(19) . . ?
C19 N4 Pt1 120.34(15) . . ?
C17 N3 Pt1 121.34(17) . . ?
C16 N3 Pt1 118.93(15) . . ?
C16 N3 C17 119.7(2) . . ?
C27 N5 H5 116.4 . . ?
C27 N5 C28 127.1(2) . . ?
C28 N5 H5 116.4 . . ?
C28 N6 H6 119.6 . . ?
C28 N6 C29 120.8(2) . . ?
C29 N6 H6 119.6 . . ?
C10 N2 H2 115.5 . . ?
C9 N2 H2 115.5 . . ?
C9 N2 C10 128.9(2) . . ?
N4 C23 H23 118.7 . . ?
N4 C23 C22 122.7(2) . . ?
C22 C23 H23 118.7 . . ?
C23 C22 C27 122.4(2) . . ?
C23 C22 C21 117.8(2) . . ?
C21 C22 C27 119.8(2) . . ?
N5 C27 C22 118.1(2) . . ?
C26 C27 N5 123.5(2) . . ?
C26 C27 C22 118.4(2) . . ?
N3 C17 H17 119.6 . . ?
C18 C17 N3 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
N3 C16 H16 118.3 . . ?
N3 C16 C15 123.5(2) . . ?
C15 C16 H16 118.3 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(2) . . ?
C16 C15 C10 122.4(2) . . ?
C16 C15 C14 117.2(2) . . ?
C14 C15 C10 120.4(2) . . ?
C21 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C21 118.3(2) . . ?
N4 C19 H19 119.2 . . ?
N4 C19 C20 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C22 C21 C24 120.2(2) . . ?
C20 C21 C22 118.1(2) . . ?
C20 C21 C24 121.7(2) . . ?
N2 C10 C15 117.7(2) . . ?
C11 C10 N2 123.6(2) . . ?
C11 C10 C15 118.7(2) . . ?
C9 N1 H1 117.8 . . ?
C9 N1 C8 124.5(3) . . ?
C8 N1 H1 117.8 . . ?
C26 C25 H25 118.7 . . ?
C24 C25 C26 122.6(2) . . ?
C24 C25 H25 118.7 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
H31A C31 H31B 107.8 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C32 C31 C30 112.9(2) . . ?
O2 C28 N5 124.2(2) . . ?
O2 C28 N6 123.4(2) . . ?
N6 C28 N5 112.5(2) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C29 C30 C31 111.71(19) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C13 C14 C15 119.1(2) . . ?
C18 C14 C13 123.2(2) . . ?
C18 C14 C15 117.7(2) . . ?
N6 C29 C30 110.03(19) . . ?
N6 C29 H29A 109.7 . . ?
N6 C29 H29B 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C33 C34 C35 114.8(2) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C34 C33 C32 111.7(2) . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C13 C12 H12 118.7 . . ?
C13 C12 C11 122.5(2) . . ?
C11 C12 H12 118.7 . . ?
C31 C32 C33 113.8(2) . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C17 C18 C14 121.1(2) . . ?
C17 C18 H18 119.5 . . ?
C14 C18 H18 119.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 C36 110.9(2) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C6 C5 C4 111.5(2) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 C5 114.8(3) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F1 B1 F4 112.0(2) . . ?
F1 B1 F3 108.7(2) . . ?
F1 B1 F2 109.0(3) . . ?
F4 B1 F3 110.0(3) . . ?
F4 B1 F2 108.7(2) . . ?
F3 B1 F2 108.4(2) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C5 C6 C7 115.2(2) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
O1 C9 N2 123.8(3) . . ?
O1 C9 N1 124.6(3) . . ?
N1 C9 N2 111.6(3) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
N1 C8 C7 112.2(2) . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C4 C3 C2 113.2(3) . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 C3 112.8(3) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 C6 112.2(2) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N4 C23 C22 -179.63(16) . . . . ?
Pt1 N4 C19 C20 -179.09(19) . . . . ?
Pt1 N3 C17 C18 178.99(17) . . . . ?
Pt1 N3 C16 C15 -178.53(15) . . . . ?
N4 C23 C22 C27 177.3(2) . . . . ?
N4 C23 C22 C21 -0.8(3) . . . . ?
N4 C19 C20 C21 -1.7(4) . . . . ?
N3 C17 C18 C14 -0.3(3) . . . . ?
N3 C16 C15 C10 179.2(2) . . . . ?
N3 C16 C15 C14 -0.6(3) . . . . ?
N5 C27 C26 C25 177.4(2) . . . . ?
N2 C10 C11 C12 178.1(2) . . . . ?
C23 N4 C19 C20 0.2(4) . . . . ?
C23 C22 C27 N5 4.4(3) . . . . ?
C23 C22 C27 C26 -176.4(2) . . . . ?
C23 C22 C21 C24 178.1(2) . . . . ?
C23 C22 C21 C20 -0.6(3) . . . . ?
C22 C27 C26 C25 -1.8(4) . . . . ?
C22 C21 C20 C19 1.8(4) . . . . ?
C27 N5 C28 O2 1.8(4) . . . . ?
C27 N5 C28 N6 -177.8(2) . . . . ?
C27 C22 C21 C24 -0.1(3) . . . . ?
C27 C22 C21 C20 -178.8(2) . . . . ?
C27 C26 C25 C24 0.4(4) . . . . ?
C17 N3 C16 C15 0.5(3) . . . . ?
C16 N3 C17 C18 -0.1(3) . . . . ?
C16 C15 C10 N2 1.8(3) . . . . ?
C16 C15 C10 C11 -178.5(2) . . . . ?
C16 C15 C14 C13 179.45(19) . . . . ?
C16 C15 C14 C18 0.2(3) . . . . ?
C13 C14 C18 C17 -179.0(2) . . . . ?
C13 C12 C11 C10 1.1(4) . . . . ?
C15 C10 C11 C12 -1.6(3) . . . . ?
C15 C14 C18 C17 0.2(3) . . . . ?
C24 C21 C20 C19 -176.9(2) . . . . ?
C19 N4 C23 C22 1.1(3) . . . . ?
C21 C22 C27 N5 -177.6(2) . . . . ?
C21 C22 C27 C26 1.7(3) . . . . ?
C21 C24 C25 C26 1.2(4) . . . . ?
C10 N2 C9 O1 -1.8(4) . . . . ?
C10 N2 C9 N1 179.7(2) . . . . ?
C10 C15 C14 C13 -0.3(3) . . . . ?
C10 C15 C14 C18 -179.5(2) . . . . ?
N1 C8 C7 C6 153.9(3) . . . . ?
C25 C24 C21 C22 -1.4(4) . . . . ?
C25 C24 C21 C20 177.3(2) . . . . ?
C31 C30 C29 N6 178.8(2) . . . . ?
C28 N5 C27 C22 -164.5(2) . . . . ?
C28 N5 C27 C26 16.3(4) . . . . ?
C28 N6 C29 C30 175.7(2) . . . . ?
C30 C31 C32 C33 176.1(2) . . . . ?
C14 C13 C12 C11 -0.1(4) . . . . ?
C14 C15 C10 N2 -178.4(2) . . . . ?
C14 C15 C10 C11 1.3(3) . . . . ?
C29 N6 C28 O2 1.0(4) . . . . ?
C29 N6 C28 N5 -179.4(2) . . . . ?
C34 C33 C32 C31 -179.7(2) . . . . ?
C33 C34 C35 C36 177.5(2) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C12 C13 C14 C18 178.9(2) . . . . ?
C32 C31 C30 C29 177.1(2) . . . . ?
C35 C34 C33 C32 176.0(2) . . . . ?
C5 C4 C3 C2 -176.1(2) . . . . ?
C5 C6 C7 C8 62.8(3) . . . . ?
C4 C5 C6 C7 -176.3(2) . . . . ?
C4 C3 C2 C1 -169.3(3) . . . . ?
C6 C5 C4 C3 -173.2(2) . . . . ?
C9 N2 C10 C15 -166.6(2) . . . . ?
C9 N2 C10 C11 13.7(4) . . . . ?
C9 N1 C8 C7 100.8(3) . . . . ?
C8 N1 C9 N2 -176.1(2) . . . . ?
C8 N1 C9 O1 5.4(4) . . . . ?

_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_pag22_s2618_sn994-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2333221'
loop_
_audit_author_name
_audit_author_address
'Mohamed Metwaly'
;The University of Sydney
Australia
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        'Ethyl platinum complex'
_chemical_formula_moiety         'C48 H52 N12 O4 Pt, 2(B F4)'
_chemical_formula_sum            'C48 H52 B2 F8 N12 O4 Pt'
_chemical_formula_weight         1229.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H52B2F8N12O4Pt
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   11.4301(13)
_cell_length_b                   19.8030(14)
_cell_length_c                   11.2570(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.529(10)
_cell_angle_gamma                90
_cell_volume                     2477.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7060
_cell_measurement_theta_min      2.0520
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 3 5 0.1382
-2 -5 2 0.1035
1 -5 4 0.1442
-1 5 -4 0.0072
-5 3 3 0.0849
5 -3 -3 0.0010
-2 -5 1 0.0752
2 5 -1 0.0592

_exptl_crystal_preparation       
'Heating platinum complex with isoquinoline urea derivative in acetonitrile'
_exptl_crystal_recrystallization_method 'From DMF/ether'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9976 3.0024 5.0043 0.1333 -0.2375 0.2372
-1.9988 -5.0015 1.9983 -0.0646 0.1272 0.1924
1.0005 -4.9963 4.0027 -0.1200 -0.1003 0.2944
-1.0005 4.9963 -4.0027 0.1200 0.1003 -0.2944
-5.0017 2.9924 2.9965 0.2729 0.1618 0.1468
5.0017 -2.9924 -2.9965 -0.2729 -0.1618 -0.1468
-1.9986 -5.0018 0.9977 -0.0789 0.1550 0.1357
1.9986 5.0018 -0.9977 0.0789 -0.1550 -0.1357

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2077
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37769
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.832
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2930
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  71.00   1.00   45.00    --  -11.94  19.00  90.00   97
  2  ω    -15.00  30.00   1.00   45.00    --  -11.94 -99.00 -90.00   45
  3  ω    -15.00  57.00   1.00   45.00    --   14.91 -99.00 -30.00   72
  4  ω     37.00 105.00   1.00   45.00    --   14.91-178.00 -60.00   68
  5  ω    -14.00  92.00   1.00   45.00    --   14.91  38.00  90.00  106
  6  ω    -89.00  17.00   1.00   45.00    --  -11.94 -38.00  90.00  106
  7  ω    -52.00   3.00   1.00   45.00    --  -11.94  91.00  31.00   55
  8  ω    -15.00  30.00   1.00   45.00    --  -11.94 -99.00-180.00   45
  9  ω    -15.00  24.00   1.00   45.00    --   14.91 -99.00 120.00   39
 10  ω    -68.00  26.00   1.00   45.00    --   14.91 -19.00  90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0281019000
_diffrn_orient_matrix_UB_12      0.0298633000
_diffrn_orient_matrix_UB_13      0.0143295000
_diffrn_orient_matrix_UB_21      -0.0572154000
_diffrn_orient_matrix_UB_22      -0.0136881000
_diffrn_orient_matrix_UB_23      -0.0278469000
_diffrn_orient_matrix_UB_31      -0.0038922000
_diffrn_orient_matrix_UB_32      -0.0142569000
_diffrn_orient_matrix_UB_33      0.0567209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2787
_reflns_number_total             4374
_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       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.656
_refine_diff_density_min         -2.608
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          
;
The two ligands showed a number of non-sensible thermal parameter 
behavious, so enhanced rigid bond and similarity restraints were 
applied to these thermal parameters.
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
N31 \\sim C32 \\sim C33 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.2 within 2A
N1 \\sim C2 \\sim C3 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
2. Rigid body (RIGU) restrains
 N31, C32, C33, C38, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C2, C3, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C32(H32), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5498(6) 0.4022(3) 0.4975(6) 0.0203(14) Uani 1 1 d . U . . .
Pt1 Pt 0.500000 0.500000 0.500000 0.01799(16) Uani 1 2 d S . P . .
C2 C 0.5059(7) 0.3579(4) 0.5610(7) 0.0187(16) Uani 1 1 d . U . . .
H2 H 0.453397 0.373708 0.609085 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5313(8) 0.2876(4) 0.5629(8) 0.0225(17) Uani 1 1 d . U . . .
C4 C 0.4840(8) 0.2393(4) 0.6325(7) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.5066(9) 0.1711(4) 0.6193(8) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.471860 0.138213 0.661901 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5809(9) 0.1511(4) 0.5428(8) 0.035(2) Uani 1 1 d . . . . .
H6 H 0.596828 0.104341 0.535993 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6318(8) 0.1967(4) 0.4769(8) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.683269 0.181679 0.427182 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6063(7) 0.2653(4) 0.4845(7) 0.0216(17) Uani 1 1 d . U . . .
C9 C 0.6537(8) 0.3151(4) 0.4203(8) 0.0250(18) Uani 1 1 d . U . . .
H9 H 0.708051 0.302422 0.371918 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6233(8) 0.3807(4) 0.4263(7) 0.0243(17) Uani 1 1 d . U . . .
H10 H 0.654230 0.412841 0.379028 0.029 Uiso 1 1 calc R U . . .
N11 N 0.4121(7) 0.2635(3) 0.7090(7) 0.0257(19) Uani 1 1 d . . . . .
H11 H 0.408(8) 0.302(4) 0.726(8) 0.031 Uiso 1 1 d . U . . .
C12 C 0.3474(8) 0.2259(4) 0.7791(8) 0.025(2) Uani 1 1 d . . . . .
O13 O 0.3497(6) 0.1642(3) 0.7823(5) 0.0294(15) Uani 1 1 d . . . . .
N14 N 0.2839(7) 0.2644(4) 0.8382(7) 0.0282(19) Uani 1 1 d . . . . .
H14 H 0.281(8) 0.311(4) 0.838(8) 0.034 Uiso 1 1 d . U . . .
C15 C 0.2093(8) 0.2326(4) 0.9129(8) 0.028(2) Uani 1 1 d . . . . .
H15A H 0.258304 0.199327 0.968828 0.034 Uiso 1 1 calc R U . . .
H15B H 0.141801 0.208157 0.858869 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1603(9) 0.2836(5) 0.9858(8) 0.036(2) Uani 1 1 d . . . . .
H16A H 0.102396 0.312616 0.930638 0.054 Uiso 1 1 calc R U . . .
H16B H 0.226323 0.311335 1.032448 0.054 Uiso 1 1 calc R U . . .
H16C H 0.120063 0.260532 1.042125 0.054 Uiso 1 1 calc R U . . .
N31 N 0.3599(6) 0.4848(3) 0.3549(6) 0.0194(15) Uani 1 1 d . U . . .
C32 C 0.2544(7) 0.4632(4) 0.3790(7) 0.0172(16) Uani 1 1 d . U . . .
H32 H 0.249500 0.458227 0.461667 0.021 Uiso 1 1 calc R U . . .
C33 C 0.1526(8) 0.4480(4) 0.2853(7) 0.0204(16) Uani 1 1 d . U . . .
C34 C 0.0421(8) 0.4249(4) 0.3103(8) 0.025(2) Uani 1 1 d . . . . .
C35 C -0.0502(8) 0.4076(4) 0.2147(8) 0.029(2) Uani 1 1 d . . . . .
H35 H -0.124054 0.392122 0.229827 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0372(8) 0.4123(4) 0.0966(8) 0.027(2) Uani 1 1 d . . . . .
H36 H -0.102837 0.399194 0.032119 0.033 Uiso 1 1 calc R U . . .
C37 C 0.0646(9) 0.4346(4) 0.0679(8) 0.031(2) Uani 1 1 d . . . . .
H37 H 0.070236 0.436514 -0.014925 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1620(8) 0.4549(4) 0.1622(8) 0.0239(17) Uani 1 1 d . U . . .
C39 C 0.2728(8) 0.4793(4) 0.1419(8) 0.0247(18) Uani 1 1 d . U . . .
H39 H 0.281605 0.485436 0.060754 0.030 Uiso 1 1 calc R U . . .
C40 C 0.3660(8) 0.4937(4) 0.2376(7) 0.0224(16) Uani 1 1 d . U . . .
H40 H 0.438386 0.510680 0.221384 0.027 Uiso 1 1 calc R U . . .
N41 N 0.0343(7) 0.4196(4) 0.4347(7) 0.0274(18) Uani 1 1 d . . . . .
H41 H 0.079(8) 0.459(4) 0.488(7) 0.033 Uiso 1 1 d . U . . .
C42 C -0.0263(8) 0.3677(5) 0.4784(9) 0.036(3) Uani 1 1 d . . . . .
O43 O -0.0813(6) 0.3230(3) 0.4100(6) 0.0355(16) Uani 1 1 d . . . . .
N44 N -0.0180(8) 0.3715(5) 0.5994(8) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.026(10) 0.401(5) 0.629(9) 0.052 Uiso 1 1 d . U . . .
C45 C -0.0627(9) 0.3164(5) 0.6658(8) 0.040(3) Uani 1 1 d . . . . .
H45A H -0.109742 0.284066 0.606294 0.048 Uiso 1 1 calc R U . . .
H45B H 0.006509 0.291912 0.716955 0.048 Uiso 1 1 calc R U . . .
C46 C -0.1390(10) 0.3433(5) 0.7440(9) 0.049(3) Uani 1 1 d . . . . .
H46A H -0.209846 0.365392 0.692849 0.074 Uiso 1 1 calc R U . . .
H46B H -0.093052 0.376089 0.801600 0.074 Uiso 1 1 calc R U . . .
H46C H -0.164896 0.306105 0.789337 0.074 Uiso 1 1 calc R U . . .
B51 B 0.2723(11) 0.4534(5) 0.7653(10) 0.032(3) Uani 1 1 d . . . . .
F52 F 0.3554(6) 0.4062(3) 0.7497(6) 0.063(2) Uani 1 1 d . . . . .
F53 F 0.3279(5) 0.5055(3) 0.8368(5) 0.0483(15) Uani 1 1 d . . . . .
F54 F 0.2132(6) 0.4793(3) 0.6512(5) 0.0509(16) Uani 1 1 d . . . . .
F55 F 0.1888(5) 0.4227(3) 0.8180(5) 0.0476(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 Pt1 2.021(7) . ?
N1 C2 1.303(9) . ?
N1 C10 1.358(10) . ?
Pt1 N31 2.024(7) . ?
Pt1 N31 2.024(7) 3_666 ?
C2 H2 0.9500 . ?
C2 C3 1.423(11) . ?
C3 C4 1.421(11) . ?
C3 C8 1.435(11) . ?
C4 C5 1.389(11) . ?
C4 N11 1.407(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(11) . ?
C8 C9 1.404(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.351(11) . ?
C10 H10 0.9500 . ?
N11 H11 0.78(8) . ?
N11 C12 1.413(10) . ?
C12 O13 1.222(9) . ?
C12 N14 1.333(10) . ?
N14 H14 0.92(8) . ?
N14 C15 1.472(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.491(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N31 C32 1.366(9) . ?
N31 C40 1.350(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.408(11) . ?
C33 C34 1.432(11) . ?
C33 C38 1.421(11) . ?
C34 C35 1.362(12) . ?
C34 N41 1.428(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.353(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(12) . ?
C38 C39 1.423(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(12) . ?
C40 H40 0.9500 . ?
N41 H41 1.05(9) . ?
N41 C42 1.390(11) . ?
C42 O43 1.243(11) . ?
C42 N44 1.345(12) . ?
N44 H44 0.80(10) . ?
N44 C45 1.478(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.476(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
B51 F52 1.372(11) . ?
B51 F53 1.370(12) . ?
B51 F54 1.402(13) . ?
B51 F55 1.377(11) . ?

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
C2 N1 Pt1 119.4(5) . . ?
C2 N1 C10 118.9(7) . . ?
C10 N1 Pt1 121.6(5) . . ?
N1 Pt1 N1 180.0(3) 3_666 . ?
N1 Pt1 N31 88.9(3) 3_666 . ?
N1 Pt1 N31 91.1(3) . . ?
N1 Pt1 N31 91.1(3) 3_666 3_666 ?
N1 Pt1 N31 88.9(3) . 3_666 ?
N31 Pt1 N31 180.0 . 3_666 ?
N1 C2 H2 117.9 . . ?
N1 C2 C3 124.3(7) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 C8 116.2(7) . . ?
C4 C3 C2 124.4(7) . . ?
C4 C3 C8 119.4(7) . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 N11 123.1(7) . . ?
N11 C4 C3 117.5(7) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(8) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.5(8) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.9(8) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C3 120.0(7) . . ?
C7 C8 C9 122.7(7) . . ?
C9 C8 C3 117.3(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(7) . . ?
C10 C9 H9 119.5 . . ?
N1 C10 H10 118.9 . . ?
C9 C10 N1 122.3(7) . . ?
C9 C10 H10 118.9 . . ?
C4 N11 H11 123(6) . . ?
C4 N11 C12 128.3(7) . . ?
C12 N11 H11 108(6) . . ?
O13 C12 N11 122.2(8) . . ?
O13 C12 N14 124.6(7) . . ?
N14 C12 N11 113.2(7) . . ?
C12 N14 H14 126(5) . . ?
C12 N14 C15 119.7(7) . . ?
C15 N14 H14 114(5) . . ?
N14 C15 H15A 109.3 . . ?
N14 C15 H15B 109.3 . . ?
N14 C15 C16 111.5(7) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 N31 Pt1 117.0(5) . . ?
C40 N31 Pt1 124.0(6) . . ?
C40 N31 C32 119.0(7) . . ?
N31 C32 H32 118.9 . . ?
N31 C32 C33 122.1(7) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 122.2(7) . . ?
C32 C33 C38 118.2(7) . . ?
C38 C33 C34 119.6(8) . . ?
C35 C34 C33 118.7(8) . . ?
C35 C34 N41 122.8(8) . . ?
N41 C34 C33 118.5(8) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(8) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 118.4 . . ?
C37 C36 C35 123.1(9) . . ?
C37 C36 H36 118.4 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.1(8) . . ?
C38 C37 H37 120.5 . . ?
C33 C38 C39 117.6(8) . . ?
C37 C38 C33 118.8(8) . . ?
C37 C38 C39 123.6(8) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(8) . . ?
C40 C39 H39 119.8 . . ?
N31 C40 C39 122.7(8) . . ?
N31 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C34 N41 H41 112(4) . . ?
C42 N41 C34 123.5(8) . . ?
C42 N41 H41 125(4) . . ?
O43 C42 N41 121.9(9) . . ?
O43 C42 N44 124.8(9) . . ?
N44 C42 N41 113.3(9) . . ?
C42 N44 H44 111(7) . . ?
C42 N44 C45 121.4(8) . . ?
C45 N44 H44 126(8) . . ?
N44 C45 H45A 109.4 . . ?
N44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 N44 111.0(8) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F52 B51 F54 109.4(8) . . ?
F52 B51 F55 108.9(8) . . ?
F53 B51 F52 110.4(10) . . ?
F53 B51 F54 108.7(8) . . ?
F53 B51 F55 110.7(8) . . ?
F55 B51 F54 108.8(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11 F52 0.78(8) 2.19(8) 2.960(8) 167(9) . yes
N14 H14 F52 0.92(8) 2.38(8) 3.151(9) 141(7) . yes
N41 H41 F54 1.05(9) 2.13(9) 3.031(10) 142(7) . yes
N44 H44 F55 0.80(10) 2.51(10) 3.155(11) 139(10) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 179.6(8) . . . . ?
N1 C2 C3 C8 -2.9(13) . . . . ?
Pt1 N1 C2 C3 177.8(7) . . . . ?
Pt1 N1 C10 C9 -177.5(6) . . . . ?
Pt1 N31 C32 C33 -177.0(6) . . . . ?
Pt1 N31 C40 C39 175.9(6) . . . . ?
C2 N1 C10 C9 -1.0(13) . . . . ?
C2 C3 C4 C5 174.5(8) . . . . ?
C2 C3 C4 N11 -3.2(13) . . . . ?
C2 C3 C8 C7 -177.4(8) . . . . ?
C2 C3 C8 C9 4.2(12) . . . . ?
C3 C4 C5 C6 3.5(14) . . . . ?
C3 C4 N11 C12 174.5(9) . . . . ?
C3 C8 C9 C10 -4.2(13) . . . . ?
C4 C3 C8 C7 0.3(13) . . . . ?
C4 C3 C8 C9 -178.2(8) . . . . ?
C4 C5 C6 C7 -1.3(15) . . . . ?
C4 N11 C12 O13 1.6(15) . . . . ?
C4 N11 C12 N14 -177.5(9) . . . . ?
C5 C4 N11 C12 -3.1(15) . . . . ?
C5 C6 C7 C8 -1.4(15) . . . . ?
C6 C7 C8 C3 1.9(14) . . . . ?
C6 C7 C8 C9 -179.7(9) . . . . ?
C7 C8 C9 C10 177.4(9) . . . . ?
C8 C3 C4 C5 -3.0(13) . . . . ?
C8 C3 C4 N11 179.4(8) . . . . ?
C8 C9 C10 N1 2.6(13) . . . . ?
C10 N1 C2 C3 1.2(13) . . . . ?
N11 C4 C5 C6 -179.0(9) . . . . ?
N11 C12 N14 C15 178.5(8) . . . . ?
C12 N14 C15 C16 171.5(9) . . . . ?
O13 C12 N14 C15 -0.5(15) . . . . ?
N31 C32 C33 C34 179.7(7) . . . . ?
N31 C32 C33 C38 0.7(11) . . . . ?
C32 N31 C40 C39 -2.8(11) . . . . ?
C32 C33 C34 C35 -176.3(8) . . . . ?
C32 C33 C34 N41 2.2(12) . . . . ?
C32 C33 C38 C37 174.8(7) . . . . ?
C32 C33 C38 C39 -2.2(11) . . . . ?
C33 C34 C35 C36 -0.1(13) . . . . ?
C33 C34 N41 C42 -141.9(9) . . . . ?
C33 C38 C39 C40 1.3(12) . . . . ?
C34 C33 C38 C37 -4.2(12) . . . . ?
C34 C33 C38 C39 178.8(7) . . . . ?
C34 C35 C36 C37 -0.8(13) . . . . ?
C34 N41 C42 O43 -2.1(14) . . . . ?
C34 N41 C42 N44 177.6(8) . . . . ?
C35 C34 N41 C42 36.6(13) . . . . ?
C35 C36 C37 C38 -0.8(13) . . . . ?
C36 C37 C38 C33 3.3(12) . . . . ?
C36 C37 C38 C39 -179.9(8) . . . . ?
C37 C38 C39 C40 -175.5(8) . . . . ?
C38 C33 C34 C35 2.6(12) . . . . ?
C38 C33 C34 N41 -178.8(7) . . . . ?
C38 C39 C40 N31 1.2(12) . . . . ?
C40 N31 C32 C33 1.8(10) . . . . ?
N41 C34 C35 C36 -178.6(8) . . . . ?
N41 C42 N44 C45 -172.0(9) . . . . ?
C42 N44 C45 C46 -131.3(10) . . . . ?
O43 C42 N44 C45 7.7(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.079
_oxdiff_exptl_absorpt_empirical_full_min 0.218
_vrf_PLAT972_pag22_s2618_sn994-2_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From Pt1            -2.86 eA-3  
RESPONSE: This is likely due to the data quality.
;
_vrf_PLAT973_pag22_s2618_sn994-2_auto 
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       1.84 eA-3  
RESPONSE: This is likely due to the data quality.
;
_vrf_RINTA01_pag22_s2618_sn994-2_auto 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The overall data quality is not ideal, however the 
nature of the is not in question based on synthesis. The 
quality is sufficient for discussing the packing 
and intermolecular contacts.
;
####################################################################### 
# 
# 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_pag22_s2540_fr248
_database_code_depnum_ccdc_archive 'CCDC 2333219'
loop_
_audit_author_name
_audit_author_address
'Mohamed Metwaly'
;The University of Sydney
Australia
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        'Hexyl complex'
_chemical_formula_moiety         'C64 H84 N12 O4 Pt, 2(B F4)'
_chemical_formula_sum            'C64 H84 B2 F8 N12 O4 Pt'
_chemical_formula_weight         1454.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.203(3)
_cell_length_b                   14.387(3)
_cell_length_c                   17.238(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.431(6)
_cell_angle_gamma                90
_cell_volume                     3268.6(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.340
_cell_measurement_theta_min      2.358
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1457 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.5942.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1488
_exptl_crystal_preparation       'Evaporation of acetonitrile'
_exptl_crystal_recrystallization_method 
'From saturated solution of acetonitrile'
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.195
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71595
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.845
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6348
_reflns_number_total             7499
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²+4.3065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0594
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C32(H32), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40)
1.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.000000 0.000000 0.01192(4) Uani 1 2 d S . P . .
N1 N 0.43505(14) -0.03639(13) 0.09873(11) 0.0134(4) Uani 1 1 d . . . . .
C2 C 0.48065(17) -0.01557(14) 0.16735(13) 0.0143(4) Uani 1 1 d . . . . .
H2 H 0.543857 0.016084 0.168339 0.017 Uiso 1 1 calc R U . . .
C3 C 0.44009(17) -0.03803(15) 0.23857(13) 0.0142(4) Uani 1 1 d . . . . .
C4 C 0.49053(18) -0.01651(15) 0.31270(14) 0.0160(5) Uani 1 1 d . . . . .
C5 C 0.44292(18) -0.04028(17) 0.37915(14) 0.0186(5) Uani 1 1 d . . . . .
H5 H 0.474590 -0.025903 0.428626 0.022 Uiso 1 1 calc R U . . .
C6 C 0.34830(19) -0.08542(17) 0.37460(14) 0.0208(5) Uani 1 1 d . . . . .
H6 H 0.317843 -0.101422 0.421336 0.025 Uiso 1 1 calc R U . . .
C7 C 0.29893(18) -0.10693(17) 0.30525(14) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.235089 -0.137538 0.303774 0.024 Uiso 1 1 calc R U . . .
C8 C 0.34372(17) -0.08323(15) 0.23569(14) 0.0158(4) Uani 1 1 d . . . . .
C9 C 0.29721(17) -0.10363(16) 0.16169(14) 0.0172(5) Uani 1 1 d . . . . .
H9 H 0.232803 -0.133269 0.157935 0.021 Uiso 1 1 calc R U . . .
C10 C 0.34341(17) -0.08140(15) 0.09587(13) 0.0161(5) Uani 1 1 d . . . . .
H10 H 0.311546 -0.097394 0.046816 0.019 Uiso 1 1 calc R U . . .
N11 N 0.58559(16) 0.02672(16) 0.31398(12) 0.0203(4) Uani 1 1 d . . . . .
H11 H 0.616(2) 0.029(2) 0.2727(18) 0.024 Uiso 1 1 d . U . . .
C12 C 0.63373(18) 0.07330(17) 0.37644(14) 0.0197(5) Uani 1 1 d . . . . .
O13 O 0.60213(14) 0.07429(15) 0.44159(10) 0.0310(4) Uani 1 1 d . . . . .
N14 N 0.71891(17) 0.11885(16) 0.35858(13) 0.0248(5) Uani 1 1 d . . . . .
H14 H 0.735(2) 0.120(2) 0.3133(18) 0.030 Uiso 1 1 d . U . . .
C15 C 0.77692(19) 0.17239(18) 0.41736(15) 0.0244(5) Uani 1 1 d . . . . .
H15A H 0.729227 0.205059 0.450176 0.029 Uiso 1 1 calc R U . . .
H15B H 0.816794 0.220144 0.391246 0.029 Uiso 1 1 calc R U . . .
C16 C 0.84855(19) 0.11383(17) 0.46912(15) 0.0215(5) Uani 1 1 d . . . . .
H16A H 0.901187 0.086783 0.437335 0.026 Uiso 1 1 calc R U . . .
H16B H 0.810092 0.061873 0.490883 0.026 Uiso 1 1 calc R U . . .
C17 C 0.90003(19) 0.16940(17) 0.53568(15) 0.0220(5) Uani 1 1 d . . . . .
H17A H 0.939474 0.220711 0.513931 0.026 Uiso 1 1 calc R U . . .
H17B H 0.847404 0.197301 0.566986 0.026 Uiso 1 1 calc R U . . .
C18 C 0.9705(2) 0.11003(18) 0.58826(16) 0.0271(6) Uani 1 1 d . . . . .
H18A H 0.929258 0.064088 0.615216 0.033 Uiso 1 1 calc R U . . .
H18B H 1.016545 0.075115 0.555558 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0341(3) 0.1644(2) 0.64871(18) 0.0393(7) Uani 1 1 d . . . . .
H19A H 0.988652 0.194555 0.684814 0.047 Uiso 1 1 calc R U . . .
H19B H 1.071102 0.214098 0.622449 0.047 Uiso 1 1 calc R U . . .
C20 C 1.1101(3) 0.1038(3) 0.6951(2) 0.0616(11) Uani 1 1 d . . . . .
H20A H 1.157202 0.075822 0.659947 0.092 Uiso 1 1 calc R U . . .
H20B H 1.073989 0.054557 0.721371 0.092 Uiso 1 1 calc R U . . .
H20C H 1.148221 0.141901 0.733900 0.092 Uiso 1 1 calc R U . . .
N31 N 0.58497(14) -0.11682(13) 0.00778(11) 0.0141(4) Uani 1 1 d . . . . .
C32 C 0.68039(17) -0.11168(16) 0.03643(13) 0.0144(4) Uani 1 1 d . . . . .
H32 H 0.708140 -0.052229 0.048866 0.017 Uiso 1 1 calc R U . . .
C33 C 0.74230(17) -0.19072(16) 0.04917(13) 0.0159(4) Uani 1 1 d . . . . .
C34 C 0.84467(18) -0.18433(16) 0.08214(14) 0.0187(5) Uani 1 1 d . . . . .
C35 C 0.89941(19) -0.26525(18) 0.09383(16) 0.0245(5) Uani 1 1 d . . . . .
H35 H 0.966790 -0.262740 0.116389 0.029 Uiso 1 1 calc R U . . .
C36 C 0.8560(2) -0.35146(17) 0.07253(17) 0.0282(6) Uani 1 1 d . . . . .
H36 H 0.895592 -0.406105 0.080737 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7593(2) -0.35993(17) 0.04053(16) 0.0258(6) Uani 1 1 d . . . . .
H37 H 0.732377 -0.419230 0.026499 0.031 Uiso 1 1 calc R U . . .
C38 C 0.70026(18) -0.27899(16) 0.02872(14) 0.0192(5) Uani 1 1 d . . . . .
C39 C 0.59888(19) -0.28115(16) -0.00296(15) 0.0225(5) Uani 1 1 d . . . . .
H39 H 0.568780 -0.338932 -0.017810 0.027 Uiso 1 1 calc R U . . .
C40 C 0.54410(19) -0.20160(17) -0.01239(14) 0.0199(5) Uani 1 1 d . . . . .
H40 H 0.476019 -0.204821 -0.033409 0.024 Uiso 1 1 calc R U . . .
N41 N 0.88336(16) -0.09663(15) 0.10060(14) 0.0228(5) Uani 1 1 d . . . . .
H41 H 0.847(2) -0.055(2) 0.1075(18) 0.027 Uiso 1 1 d . U . . .
C42 C 0.98451(18) -0.06882(18) 0.10045(15) 0.0227(5) Uani 1 1 d . . . . .
O43 O 1.05407(14) -0.12353(13) 0.09430(13) 0.0323(5) Uani 1 1 d . . . . .
N44 N 0.99614(17) 0.02413(16) 0.10655(15) 0.0278(5) Uani 1 1 d . . . . .
H44 H 0.943(2) 0.059(2) 0.1034(18) 0.033 Uiso 1 1 d . U . . .
C45 C 1.09423(19) 0.06893(19) 0.10110(16) 0.0262(6) Uani 1 1 d . . . . .
H45A H 1.085500 0.124548 0.067544 0.031 Uiso 1 1 calc R U . . .
H45B H 1.140314 0.025655 0.075778 0.031 Uiso 1 1 calc R U . . .
C46 C 1.14362(18) 0.09822(17) 0.17941(15) 0.0219(5) Uani 1 1 d . . . . .
H46A H 1.155676 0.042606 0.212500 0.026 Uiso 1 1 calc R U . . .
H46B H 1.097222 0.140130 0.205849 0.026 Uiso 1 1 calc R U . . .
C47 C 1.24438(19) 0.14805(17) 0.16942(15) 0.0220(5) Uani 1 1 d . . . . .
H47A H 1.288812 0.106688 0.140593 0.026 Uiso 1 1 calc R U . . .
H47B H 1.231120 0.204363 0.137410 0.026 Uiso 1 1 calc R U . . .
C48 C 1.30046(19) 0.17642(18) 0.24513(15) 0.0225(5) Uani 1 1 d . . . . .
H48A H 1.310537 0.120914 0.278648 0.027 Uiso 1 1 calc R U . . .
H48B H 1.258300 0.221205 0.272563 0.027 Uiso 1 1 calc R U . . .
C49 C 1.4036(2) 0.22059(18) 0.23282(15) 0.0249(5) Uani 1 1 d . . . . .
H49A H 1.444355 0.177186 0.202850 0.030 Uiso 1 1 calc R U . . .
H49B H 1.393221 0.278049 0.201749 0.030 Uiso 1 1 calc R U . . .
C50 C 1.4618(2) 0.24406(19) 0.30854(16) 0.0288(6) Uani 1 1 d . . . . .
H50A H 1.531115 0.262461 0.298070 0.043 Uiso 1 1 calc R U . . .
H50B H 1.463900 0.189498 0.342629 0.043 Uiso 1 1 calc R U . . .
H50C H 1.428042 0.295437 0.333977 0.043 Uiso 1 1 calc R U . . .
B61 B 0.7379(2) 0.1175(2) 0.14740(17) 0.0250(6) Uani 1 1 d . . . . .
F62 F 0.72446(12) 0.03378(12) 0.18410(10) 0.0325(4) Uani 1 1 d . . . . .
F63 F 0.80234(15) 0.17286(13) 0.19807(11) 0.0459(5) Uani 1 1 d . . . . .
F64 F 0.64839(14) 0.16110(13) 0.13272(12) 0.0484(5) Uani 1 1 d . . . . .
F65 F 0.78704(13) 0.10135(12) 0.08026(9) 0.0344(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.0201(19) . ?
Pt1 N1 2.0201(19) 3_655 ?
Pt1 N31 2.0208(19) 3_655 ?
Pt1 N31 2.0207(19) . ?
N1 C2 1.329(3) . ?
N1 C10 1.371(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(3) . ?
C3 C4 1.439(3) . ?
C3 C8 1.427(3) . ?
C4 C5 1.382(3) . ?
C4 N11 1.400(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.410(3) . ?
C8 C9 1.413(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.358(3) . ?
C10 H10 0.9500 . ?
N11 H11 0.84(3) . ?
N11 C12 1.389(3) . ?
C12 O13 1.221(3) . ?
C12 N14 1.353(3) . ?
N14 H14 0.82(3) . ?
N14 C15 1.454(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.516(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N31 C32 1.327(3) . ?
N31 C40 1.370(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.410(3) . ?
C33 C34 1.437(3) . ?
C33 C38 1.422(3) . ?
C34 C35 1.379(3) . ?
C34 N41 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.365(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.410(3) . ?
C38 C39 1.415(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.358(3) . ?
C40 H40 0.9500 . ?
N41 H41 0.79(3) . ?
N41 C42 1.394(3) . ?
C42 O43 1.219(3) . ?
C42 N44 1.349(3) . ?
N44 H44 0.86(3) . ?
N44 C45 1.455(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.523(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.530(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.517(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.529(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.513(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
B61 F62 1.377(3) . ?
B61 F63 1.426(4) . ?
B61 F64 1.348(3) . ?
B61 F65 1.380(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 3_655 ?
N1 Pt1 N31 89.46(7) 3_655 3_655 ?
N1 Pt1 N31 89.46(7) . . ?
N1 Pt1 N31 90.54(7) 3_655 . ?
N1 Pt1 N31 90.54(7) . 3_655 ?
N31 Pt1 N31 180.00(6) . 3_655 ?
C2 N1 Pt1 119.93(15) . . ?
C2 N1 C10 119.37(19) . . ?
C10 N1 Pt1 120.70(15) . . ?
N1 C2 H2 118.3 . . ?
N1 C2 C3 123.3(2) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 123.1(2) . . ?
C2 C3 C8 117.4(2) . . ?
C8 C3 C4 119.6(2) . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 N11 123.3(2) . . ?
N11 C4 C3 118.5(2) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C3 119.9(2) . . ?
C7 C8 C9 122.4(2) . . ?
C9 C8 C3 117.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
N1 C10 H10 119.3 . . ?
C9 C10 N1 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C4 N11 H11 119(2) . . ?
C12 N11 C4 126.5(2) . . ?
C12 N11 H11 115(2) . . ?
O13 C12 N11 123.5(2) . . ?
O13 C12 N14 122.5(2) . . ?
N14 C12 N11 113.9(2) . . ?
C12 N14 H14 119(2) . . ?
C12 N14 C15 120.6(2) . . ?
C15 N14 H14 120(2) . . ?
N14 C15 H15A 108.9 . . ?
N14 C15 H15B 108.9 . . ?
N14 C15 C16 113.6(2) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.7(2) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.5(2) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.4(2) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.7(3) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 N31 Pt1 119.28(15) . . ?
C32 N31 C40 119.6(2) . . ?
C40 N31 Pt1 121.00(16) . . ?
N31 C32 H32 118.6 . . ?
N31 C32 C33 122.8(2) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C34 122.2(2) . . ?
C32 C33 C38 117.9(2) . . ?
C38 C33 C34 119.9(2) . . ?
C35 C34 C33 118.4(2) . . ?
C35 C34 N41 123.4(2) . . ?
N41 C34 C33 118.2(2) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.7(2) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.7(2) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C33 119.9(2) . . ?
C37 C38 C39 122.7(2) . . ?
C39 C38 C33 117.5(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
N31 C40 H40 119.3 . . ?
C39 C40 N31 121.4(2) . . ?
C39 C40 H40 119.3 . . ?
C34 N41 H41 121(2) . . ?
C34 N41 C42 126.8(2) . . ?
C42 N41 H41 112(2) . . ?
O43 C42 N41 122.8(2) . . ?
O43 C42 N44 124.3(2) . . ?
N44 C42 N41 112.9(2) . . ?
C42 N44 H44 119(2) . . ?
C42 N44 C45 122.1(2) . . ?
C45 N44 H44 118(2) . . ?
N44 C45 H45A 108.8 . . ?
N44 C45 H45B 108.8 . . ?
N44 C45 C46 113.6(2) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.0(2) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 C46 114.3(2) . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C47 C48 C49 112.7(2) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 C48 112.6(2) . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F62 B61 F63 107.2(2) . . ?
F62 B61 F65 108.5(2) . . ?
F64 B61 F62 111.0(2) . . ?
F64 B61 F63 109.8(2) . . ?
F64 B61 F65 111.8(2) . . ?
F65 B61 F63 108.3(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11 F62 0.84(3) 2.16(3) 2.979(3) 167(3) . yes
N14 H14 F63 0.82(3) 2.35(3) 3.136(3) 160(3) . yes
N41 H41 F65 0.79(3) 2.42(3) 3.131(3) 152(3) . yes
N44 H44 F65 0.86(3) 2.16(3) 2.985(3) 160(3) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C2 C3 179.64(16) . . . . ?
Pt1 N1 C10 C9 -177.83(17) . . . . ?
Pt1 N31 C32 C33 175.15(16) . . . . ?
Pt1 N31 C40 C39 -176.00(19) . . . . ?
N1 C2 C3 C4 179.1(2) . . . . ?
N1 C2 C3 C8 -1.7(3) . . . . ?
C2 N1 C10 C9 1.3(3) . . . . ?
C2 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C4 N11 -1.7(3) . . . . ?
C2 C3 C8 C7 -179.6(2) . . . . ?
C2 C3 C8 C9 1.2(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C4 N11 C12 162.6(2) . . . . ?
C3 C8 C9 C10 0.5(3) . . . . ?
C4 C3 C8 C7 -0.4(3) . . . . ?
C4 C3 C8 C9 -179.6(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C4 N11 C12 O13 7.5(4) . . . . ?
C4 N11 C12 N14 -171.8(2) . . . . ?
C5 C4 N11 C12 -17.9(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C3 0.6(3) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C7 C8 C9 C10 -178.7(2) . . . . ?
C8 C3 C4 C5 -0.3(3) . . . . ?
C8 C3 C4 N11 179.2(2) . . . . ?
C8 C9 C10 N1 -1.8(3) . . . . ?
C10 N1 C2 C3 0.5(3) . . . . ?
N11 C4 C5 C6 -178.6(2) . . . . ?
N11 C12 N14 C15 178.8(2) . . . . ?
C12 N14 C15 C16 82.1(3) . . . . ?
O13 C12 N14 C15 -0.4(4) . . . . ?
N14 C15 C16 C17 -173.8(2) . . . . ?
C15 C16 C17 C18 179.1(2) . . . . ?
C16 C17 C18 C19 172.2(2) . . . . ?
C17 C18 C19 C20 -174.8(3) . . . . ?
N31 C32 C33 C34 -178.3(2) . . . . ?
N31 C32 C33 C38 1.3(3) . . . . ?
C32 N31 C40 C39 0.7(3) . . . . ?
C32 C33 C34 C35 178.9(2) . . . . ?
C32 C33 C34 N41 -1.1(3) . . . . ?
C32 C33 C38 C37 -179.9(2) . . . . ?
C32 C33 C38 C39 -0.1(3) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C33 C34 N41 C42 -150.2(2) . . . . ?
C33 C38 C39 C40 -0.7(4) . . . . ?
C34 C33 C38 C37 -0.3(3) . . . . ?
C34 C33 C38 C39 179.5(2) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C34 N41 C42 O43 -10.8(4) . . . . ?
C34 N41 C42 N44 168.2(2) . . . . ?
C35 C34 N41 C42 29.8(4) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C33 0.8(4) . . . . ?
C36 C37 C38 C39 -179.0(3) . . . . ?
C37 C38 C39 C40 179.1(2) . . . . ?
C38 C33 C34 C35 -0.7(3) . . . . ?
C38 C33 C34 N41 179.3(2) . . . . ?
C38 C39 C40 N31 0.5(4) . . . . ?
C40 N31 C32 C33 -1.6(3) . . . . ?
N41 C34 C35 C36 -178.9(2) . . . . ?
N41 C42 N44 C45 -174.8(2) . . . . ?
C42 N44 C45 C46 -102.7(3) . . . . ?
O43 C42 N44 C45 4.2(4) . . . . ?
N44 C45 C46 C47 -177.9(2) . . . . ?
C45 C46 C47 C48 -177.9(2) . . . . ?
C46 C47 C48 C49 176.5(2) . . . . ?
C47 C48 C49 C50 -176.9(2) . . . . ?

_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_pag22_s2619_sn1002
_database_code_depnum_ccdc_archive 'CCDC 2333222'
loop_
_audit_author_name
_audit_author_address
'Mohamed Metwaly'
;The University of Sydney
Australia
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H60 N12 O4 Pt, 2(B F4)'
_chemical_formula_sum            'C52 H60 B2 F8 N12 O4 Pt'
_chemical_formula_weight         1285.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H60 B2 F8 N12 O4 Pt'
_chemical_oxdiff_usercomment     'propyl Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.1096(12)
_cell_length_b                   19.8229(13)
_cell_length_c                   11.4298(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.062(11)
_cell_angle_gamma                90
_cell_volume                     2636.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5197
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7040
_cell_measurement_theta_min      2.1080
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 21 -9 0.0290
10 -13 -13 0.0386
-6 -8 15 0.0220
-10 18 10 0.0328
-16 2 0 0.0114
16 -1 0 0.0183
5 -25 4 0.0423

_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0001 21.0000 -9.0001 -0.9594 -0.0747 -0.2642
9.9999 -12.9999 -13.0000 -0.2357 -0.0350 0.9759
-5.9999 -8.0000 15.0001 0.8437 0.1862 -0.4597
-9.9999 17.9999 10.0000 -0.0247 -0.0040 -0.9924
-16.0002 2.0002 0.0000 -0.3399 0.7903 -0.4644
16.0002 -1.0002 -0.0000 0.3196 -0.8091 0.4418
5.0000 -24.9999 4.0001 0.8139 0.1379 0.5685

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2593
_diffrn_reflns_av_unetI/netI     0.1535
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.029
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2930
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  66.00   1.00   45.00    --  -11.94  38.00-120.00  107
  2  ω    -76.00 106.00   1.00   45.00    --   14.91   0.00-180.00  182
  3  ω    -42.00  23.00   1.00   45.00    --  -11.94 -77.00 -90.00   65
  4  ω    -42.00  23.00   1.00   45.00    --  -11.94 -77.00 150.00   65
  5  ω    -15.00  30.00   1.00   45.00    --  -11.94 -99.00 150.00   45
  6  ω    -15.00  57.00   1.00   45.00    --   14.91 -99.00 150.00   72
  7  ω    -15.00  57.00   1.00   45.00    --   14.91 -99.00   0.00   72
  8  ω    -63.00  44.00   1.00   45.00    --   14.91 -38.00  60.00  107
  9  ω    -42.00 -21.00   1.00   45.00    --  -11.94 -77.00  30.00   21
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0187000000
_diffrn_orient_matrix_UB_12      -0.0203569000
_diffrn_orient_matrix_UB_13      0.0528721000
_diffrn_orient_matrix_UB_21      -0.0517418000
_diffrn_orient_matrix_UB_22      -0.0187960000
_diffrn_orient_matrix_UB_23      -0.0183108000
_diffrn_orient_matrix_UB_31      0.0261940000
_diffrn_orient_matrix_UB_32      -0.0226628000
_diffrn_orient_matrix_UB_33      -0.0322552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2732
_reflns_number_total             4655
_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       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1601
_refine_special_details          
;
The N-H distances were restrained to be approximately equal.
;
_olex2_refinement_description    
;
1. Restrained distances
 N41-H41 \\sim N44-H44 \\sim N14-H14 \\sim N11-H11
 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C45(H45A,H45B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C32(H32), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5492(8) 0.4020(4) 0.5172(7) 0.025(2) Uani 1 1 d . . . . .
Pt1 Pt 0.500000 0.500000 0.500000 0.0215(2) Uani 1 2 d S . P . .
C2 C 0.5088(9) 0.3593(5) 0.5860(9) 0.024(3) Uani 1 1 d . . . . .
H2 H 0.457516 0.375544 0.629236 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5405(9) 0.2906(5) 0.5958(9) 0.020(2) Uani 1 1 d . . . . .
C4 C 0.4985(10) 0.2439(5) 0.6696(10) 0.028(3) Uani 1 1 d . . . . .
C5 C 0.5243(11) 0.1757(5) 0.6640(10) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.494587 0.143868 0.709478 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5935(12) 0.1538(6) 0.5920(11) 0.045(4) Uani 1 1 d . . . . .
H6 H 0.608207 0.106873 0.588286 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6403(11) 0.1969(5) 0.5273(10) 0.037(3) Uani 1 1 d . . . . .
H7 H 0.690873 0.180679 0.483302 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6127(9) 0.2672(5) 0.5258(9) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.6580(10) 0.3153(5) 0.4617(9) 0.027(3) Uani 1 1 d . . . . .
H9 H 0.712732 0.301766 0.420657 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6250(10) 0.3798(5) 0.4575(10) 0.031(3) Uani 1 1 d . . . . .
H10 H 0.655419 0.411076 0.411485 0.037 Uiso 1 1 calc R U . . .
N11 N 0.4313(9) 0.2692(4) 0.7415(8) 0.029(2) Uani 1 1 d D . . . .
H11 H 0.467(9) 0.314(4) 0.777(8) 0.035 Uiso 1 1 d D U . . .
C12 C 0.3660(11) 0.2317(5) 0.8013(10) 0.033(3) Uani 1 1 d . . . . .
O13 O 0.3557(7) 0.1717(3) 0.7959(7) 0.036(2) Uani 1 1 d . . . . .
N14 N 0.3155(8) 0.2718(4) 0.8697(8) 0.032(2) Uani 1 1 d D . . . .
H14 H 0.329(9) 0.319(3) 0.905(9) 0.038 Uiso 1 1 d D U . . .
C15 C 0.2370(10) 0.2405(5) 0.9318(10) 0.030(3) Uani 1 1 d . . . . .
H15A H 0.278407 0.204957 0.987871 0.036 Uiso 1 1 calc R U . . .
H15B H 0.172283 0.218940 0.870797 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1916(11) 0.2913(5) 1.0015(10) 0.037(3) Uani 1 1 d . . . . .
H16A H 0.148598 0.326228 0.945115 0.044 Uiso 1 1 calc R U . . .
H16B H 0.256360 0.313573 1.061154 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1130(12) 0.2588(6) 1.0677(11) 0.046(4) Uani 1 1 d . . . . .
H17A H 0.154476 0.222753 1.120547 0.069 Uiso 1 1 calc R U . . .
H17B H 0.045757 0.239875 1.008241 0.069 Uiso 1 1 calc R U . . .
H17C H 0.088055 0.292834 1.117146 0.069 Uiso 1 1 calc R U . . .
N31 N 0.3586(8) 0.4774(4) 0.3669(8) 0.027(2) Uani 1 1 d . . . . .
C32 C 0.2601(10) 0.4593(5) 0.3916(10) 0.025(3) Uani 1 1 d . . . . .
H32 H 0.261564 0.456559 0.475043 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1577(10) 0.4444(5) 0.3074(10) 0.029(3) Uani 1 1 d . . . . .
C34 C 0.0545(11) 0.4262(5) 0.3400(10) 0.036(3) Uani 1 1 d . . . . .
C35 C -0.0458(11) 0.4157(6) 0.2466(10) 0.038(3) Uani 1 1 d . . . . .
H35 H -0.115053 0.405096 0.266317 0.045 Uiso 1 1 calc R U . . .
C36 C -0.0466(12) 0.4206(6) 0.1245(12) 0.046(3) Uani 1 1 d . . . . .
H36 H -0.116355 0.413697 0.062532 0.055 Uiso 1 1 calc R U . . .
C37 C 0.0542(11) 0.4355(5) 0.0920(11) 0.037(3) Uani 1 1 d . . . . .
H37 H 0.052995 0.436567 0.008576 0.044 Uiso 1 1 calc R U . . .
C38 C 0.1569(10) 0.4490(5) 0.1823(10) 0.028(3) Uani 1 1 d . . . . .
C39 C 0.2584(10) 0.4674(5) 0.1562(10) 0.029(3) Uani 1 1 d . . . . .
H39 H 0.259446 0.469678 0.073520 0.035 Uiso 1 1 calc R U . . .
C40 C 0.3573(10) 0.4823(5) 0.2459(10) 0.027(3) Uani 1 1 d . . . . .
H40 H 0.424468 0.495962 0.224674 0.033 Uiso 1 1 calc R U . . .
N41 N 0.0610(9) 0.4230(5) 0.4627(9) 0.035(2) Uani 1 1 d D . . . .
H41 H 0.135(6) 0.416(5) 0.531(7) 0.042 Uiso 1 1 d D U . . .
C42 C -0.0282(11) 0.4093(6) 0.5162(11) 0.036(3) Uani 1 1 d . . . . .
O43 O -0.1273(8) 0.3993(5) 0.4539(8) 0.064(3) Uani 1 1 d . . . . .
N44 N 0.0072(9) 0.4061(5) 0.6386(9) 0.036(3) Uani 1 1 d D . . . .
H44 H 0.094(5) 0.410(6) 0.674(9) 0.043 Uiso 1 1 d D U . . .
C45 C -0.0703(10) 0.3867(5) 0.7089(11) 0.038(3) Uani 1 1 d . . . . .
H45A H -0.147895 0.404307 0.668243 0.046 Uiso 1 1 calc R U . . .
H45B H -0.044369 0.407949 0.790302 0.046 Uiso 1 1 calc R U . . .
C46 C -0.0781(12) 0.3125(5) 0.7246(11) 0.040(3) Uani 1 1 d . . . . .
H46A H -0.000005 0.294218 0.760973 0.047 Uiso 1 1 calc R U . . .
H46B H -0.108889 0.291284 0.643708 0.047 Uiso 1 1 calc R U . . .
C47 C -0.1540(11) 0.2939(6) 0.8046(12) 0.049(4) Uani 1 1 d . . . . .
H47A H -0.234348 0.303142 0.761251 0.073 Uiso 1 1 calc R U . . .
H47B H -0.131901 0.320618 0.879634 0.073 Uiso 1 1 calc R U . . .
H47C H -0.144828 0.245791 0.824959 0.073 Uiso 1 1 calc R U . . .
B61 B 0.3246(14) 0.4478(6) 0.7800(14) 0.040(4) Uani 1 1 d . . . . .
F62 F 0.4196(6) 0.4089(3) 0.8355(6) 0.0489(19) Uani 1 1 d . . . . .
F63 F 0.2462(8) 0.4480(4) 0.8488(7) 0.071(3) Uani 1 1 d . . . . .
F64 F 0.3586(7) 0.5101(3) 0.7589(7) 0.063(2) Uani 1 1 d . . . . .
F65 F 0.2710(6) 0.4166(4) 0.6696(6) 0.051(2) 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
N1 Pt1 2.025(8) . ?
N1 C2 1.337(12) . ?
N1 C10 1.360(12) . ?
Pt1 N31 2.002(10) 3_666 ?
Pt1 N31 2.002(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(13) . ?
C3 C4 1.438(13) . ?
C3 C8 1.416(13) . ?
C4 C5 1.393(14) . ?
C4 N11 1.399(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.353(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.432(14) . ?
C8 C9 1.402(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.338(14) . ?
C10 H10 0.9500 . ?
N11 H11 1.02(6) . ?
N11 C12 1.394(13) . ?
C12 O13 1.197(12) . ?
C12 N14 1.372(13) . ?
N14 H14 1.02(6) . ?
N14 C15 1.473(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.480(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(14) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N31 C32 1.348(13) . ?
N31 C40 1.383(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(16) . ?
C33 C34 1.446(16) . ?
C33 C38 1.429(14) . ?
C34 C35 1.393(16) . ?
C34 N41 1.384(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(16) . ?
C38 C39 1.391(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(15) . ?
C40 H40 0.9500 . ?
N41 H41 1.02(6) . ?
N41 C42 1.407(15) . ?
C42 O43 1.231(14) . ?
C42 N44 1.347(14) . ?
N44 H44 1.02(6) . ?
N44 C45 1.447(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.488(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.511(14) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
B61 F62 1.384(17) . ?
B61 F63 1.391(15) . ?
B61 F64 1.346(14) . ?
B61 F65 1.393(17) . ?

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
C2 N1 Pt1 121.3(7) . . ?
C2 N1 C10 119.9(9) . . ?
C10 N1 Pt1 118.9(6) . . ?
N1 Pt1 N1 180.0 3_666 . ?
N31 Pt1 N1 88.5(3) 3_666 . ?
N31 Pt1 N1 88.5(3) . 3_666 ?
N31 Pt1 N1 91.5(3) 3_666 3_666 ?
N31 Pt1 N1 91.5(3) . . ?
N31 Pt1 N31 180.0 3_666 . ?
N1 C2 H2 119.3 . . ?
N1 C2 C3 121.4(9) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 122.3(9) . . ?
C2 C3 C8 118.0(9) . . ?
C8 C3 C4 119.6(9) . . ?
C5 C4 C3 118.5(9) . . ?
C5 C4 N11 123.3(9) . . ?
N11 C4 C3 118.2(9) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(10) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(10) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(10) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 C7 119.4(9) . . ?
C9 C8 C3 117.6(9) . . ?
C9 C8 C7 123.0(9) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(10) . . ?
C10 C9 H9 119.6 . . ?
N1 C10 H10 119.1 . . ?
C9 C10 N1 121.9(10) . . ?
C9 C10 H10 119.1 . . ?
C4 N11 H11 107(6) . . ?
C12 N11 C4 126.8(9) . . ?
C12 N11 H11 120(5) . . ?
O13 C12 N11 124.7(10) . . ?
O13 C12 N14 123.3(10) . . ?
N14 C12 N11 112.0(9) . . ?
C12 N14 H14 135(6) . . ?
C12 N14 C15 118.6(9) . . ?
C15 N14 H14 105(6) . . ?
N14 C15 H15A 109.5 . . ?
N14 C15 H15B 109.5 . . ?
N14 C15 C16 110.9(9) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.0(9) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 N31 Pt1 121.4(7) . . ?
C32 N31 C40 117.6(10) . . ?
C40 N31 Pt1 121.0(7) . . ?
N31 C32 H32 117.0 . . ?
N31 C32 C33 126.1(10) . . ?
C33 C32 H32 117.0 . . ?
C32 C33 C34 123.3(10) . . ?
C32 C33 C38 116.3(10) . . ?
C38 C33 C34 120.4(11) . . ?
C35 C34 C33 118.2(10) . . ?
N41 C34 C33 117.5(11) . . ?
N41 C34 C35 124.3(11) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(11) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(13) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(11) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 118.9(10) . . ?
C39 C38 C33 117.9(11) . . ?
C39 C38 C37 123.2(11) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.4(10) . . ?
C40 C39 H39 118.8 . . ?
N31 C40 H40 120.1 . . ?
C39 C40 N31 119.7(10) . . ?
C39 C40 H40 120.1 . . ?
C34 N41 H41 125(6) . . ?
C34 N41 C42 127.9(11) . . ?
C42 N41 H41 105(6) . . ?
O43 C42 N41 121.5(11) . . ?
O43 C42 N44 124.9(11) . . ?
N44 C42 N41 113.5(11) . . ?
C42 N44 H44 114(6) . . ?
C42 N44 C45 121.4(11) . . ?
C45 N44 H44 124(6) . . ?
N44 C45 H45A 108.8 . . ?
N44 C45 H45B 108.8 . . ?
N44 C45 C46 113.8(9) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C45 C46 C47 112.6(9) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
F62 B61 F63 110.6(11) . . ?
F62 B61 F65 106.7(10) . . ?
F63 B61 F65 107.0(12) . . ?
F64 B61 F62 109.8(12) . . ?
F64 B61 F63 112.9(10) . . ?
F64 B61 F65 109.6(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11 F62 1.02(6) 2.13(8) 2.988(10) 141(8) . yes
N14 H14 F62 1.02(6) 2.34(8) 3.064(11) 127(7) . yes
N41 H41 F65 1.02(6) 1.95(6) 2.958(13) 170(9) . yes
N44 H44 F65 1.02(6) 2.16(7) 3.122(12) 156(8) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 179.7(10) . . . . ?
N1 C2 C3 C8 -2.9(15) . . . . ?
Pt1 N1 C2 C3 178.3(8) . . . . ?
Pt1 N1 C10 C9 -177.7(9) . . . . ?
Pt1 N31 C32 C33 178.3(8) . . . . ?
Pt1 N31 C40 C39 -179.1(7) . . . . ?
C2 N1 C10 C9 2.4(17) . . . . ?
C2 C3 C4 C5 173.2(11) . . . . ?
C2 C3 C4 N11 -5.3(16) . . . . ?
C2 C3 C8 C7 -175.8(10) . . . . ?
C2 C3 C8 C9 6.8(15) . . . . ?
C3 C4 C5 C6 2.6(18) . . . . ?
C3 C4 N11 C12 167.5(11) . . . . ?
C3 C8 C9 C10 -6.3(16) . . . . ?
C4 C3 C8 C7 1.6(16) . . . . ?
C4 C3 C8 C9 -175.8(10) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C4 N11 C12 O13 -2(2) . . . . ?
C4 N11 C12 N14 176.5(11) . . . . ?
C5 C4 N11 C12 -11.0(19) . . . . ?
C5 C6 C7 C8 -4(2) . . . . ?
C6 C7 C8 C3 2.4(18) . . . . ?
C6 C7 C8 C9 179.7(12) . . . . ?
C7 C8 C9 C10 176.3(11) . . . . ?
C8 C3 C4 C5 -4.1(16) . . . . ?
C8 C3 C4 N11 177.4(10) . . . . ?
C8 C9 C10 N1 1.7(18) . . . . ?
C10 N1 C2 C3 -1.8(16) . . . . ?
N11 C4 C5 C6 -178.9(12) . . . . ?
N11 C12 N14 C15 175.8(10) . . . . ?
C12 N14 C15 C16 179.7(11) . . . . ?
O13 C12 N14 C15 -5.2(18) . . . . ?
N14 C15 C16 C17 -178.7(10) . . . . ?
N31 C32 C33 C34 -179.1(10) . . . . ?
N31 C32 C33 C38 -0.2(15) . . . . ?
C32 N31 C40 C39 -1.5(14) . . . . ?
C32 C33 C34 C35 176.6(11) . . . . ?
C32 C33 C34 N41 -0.8(16) . . . . ?
C32 C33 C38 C37 -178.9(10) . . . . ?
C32 C33 C38 C39 0.5(14) . . . . ?
C33 C34 C35 C36 1.9(17) . . . . ?
C33 C34 N41 C42 177.1(10) . . . . ?
C33 C38 C39 C40 -1.3(15) . . . . ?
C34 C33 C38 C37 0.1(15) . . . . ?
C34 C33 C38 C39 179.4(10) . . . . ?
C34 C35 C36 C37 0.6(18) . . . . ?
C34 N41 C42 O43 -1.2(19) . . . . ?
C34 N41 C42 N44 176.5(11) . . . . ?
C35 C34 N41 C42 -0.1(18) . . . . ?
C35 C36 C37 C38 -3.0(17) . . . . ?
C36 C37 C38 C33 2.6(16) . . . . ?
C36 C37 C38 C39 -176.7(11) . . . . ?
C37 C38 C39 C40 178.0(10) . . . . ?
C38 C33 C34 C35 -2.3(15) . . . . ?
C38 C33 C34 N41 -179.7(9) . . . . ?
C38 C39 C40 N31 1.8(16) . . . . ?
C40 N31 C32 C33 0.7(15) . . . . ?
N41 C34 C35 C36 179.1(11) . . . . ?
N41 C42 N44 C45 -174.4(9) . . . . ?
C42 N44 C45 C46 86.3(14) . . . . ?
O43 C42 N44 C45 3.2(19) . . . . ?
N44 C45 C46 C47 176.5(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.911
_oxdiff_exptl_absorpt_empirical_full_min 0.222
_vrf_PLAT416_pag22_s2619_sn1002  
;
PROBLEM: Short Intra D-H..H-D       H41      ..H44      .       1.84 Ang.  
RESPONSE: These two N-H's are close together due to hydrogen bonding to a single 
fluorine atom on the BF4 couterion.
;
_vrf_PLAT973_pag22_s2619_sn1002  
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       2.49 eA-3  
RESPONSE: This likely due to the data quality and and inaccuraces in the 
absorption correction on a small crystal.
;
_vrf_RINTA01_pag22_s2619_sn1002  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The overall data quality is not ideal, however the 
nature of the is not in question based on synthesis. The 
quality is sufficient for discussing the packing 
and intermolecular contacts.
;
