# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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 
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data_mo_IAJVB94_0m_aa
_database_code_depnum_ccdc_archive 'CCDC 1856035'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H17 Br2 F N2 Pt'
_chemical_formula_sum            'C12 H17 Br2 F N2 Pt'
_chemical_formula_weight         563.18

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'
Br Br -0.2901 2.4595 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7938(5)
_cell_length_b                   11.4007(5)
_cell_length_c                   13.4215(7)
_cell_angle_alpha                89.584(2)
_cell_angle_beta                 75.569(2)
_cell_angle_gamma                71.945(2)
_cell_volume                     1516.34(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9348
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.55

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    14.519
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3815
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88505
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.560
_diffrn_reflns_theta_max         30.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9284
_reflns_number_gt                8500
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+1.5372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9284
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Pt1A Pt 0.50355(2) 0.17232(2) 0.87001(2) 0.01443(3) Uani 1 1 d . . . . .
Br1A Br 0.26560(3) 0.20001(3) 0.89486(2) 0.02234(6) Uani 1 1 d . . . . .
Br2A Br 0.54578(4) 0.09277(3) 0.69357(2) 0.03126(7) Uani 1 1 d . . . . .
F1A F 0.0903(2) 0.7212(2) 0.8656(2) 0.0467(6) Uani 1 1 d . . . . .
N1A N 0.4629(2) 0.2378(2) 1.01774(17) 0.0180(4) Uani 1 1 d . . . . .
N2A N 0.7098(2) 0.1318(2) 0.8583(2) 0.0245(5) Uani 1 1 d . . . . .
C1A C 0.3712(3) 0.4775(2) 0.9124(2) 0.0201(5) Uani 1 1 d . . . . .
H1A H 0.463242 0.434832 0.879739 0.024 Uiso 1 1 calc R U . . .
C2A C 0.2971(3) 0.5728(3) 0.8651(2) 0.0241(6) Uani 1 1 d . . . . .
H2A H 0.338228 0.598074 0.801108 0.029 Uiso 1 1 calc R U . . .
C3A C 0.1630(3) 0.6298(3) 0.9129(3) 0.0280(6) Uani 1 1 d . . . . .
C4A C 0.1000(3) 0.6012(3) 1.0081(3) 0.0310(7) Uani 1 1 d . . . . .
H4A H 0.007472 0.643631 1.039411 0.037 Uiso 1 1 calc R U . . .
C5A C 0.1756(3) 0.5085(3) 1.0570(2) 0.0260(6) Uani 1 1 d . . . . .
H5A H 0.135477 0.489036 1.123740 0.031 Uiso 1 1 calc R U . . .
C6A C 0.3097(3) 0.4444(2) 1.0085(2) 0.0189(5) Uani 1 1 d . . . . .
C7A C 0.3815(3) 0.3427(3) 1.0611(2) 0.0219(5) Uani 1 1 d . . . . .
H7A H 0.366607 0.355665 1.133502 0.026 Uiso 1 1 calc R U . . .
C8A C 0.5313(3) 0.1477(3) 1.0818(2) 0.0237(6) Uani 1 1 d . . . . .
H8AA H 0.519031 0.066736 1.070580 0.028 Uiso 1 1 calc R U . . .
H8AB H 0.490987 0.176426 1.155608 0.028 Uiso 1 1 calc R U . . .
C9A C 0.6819(3) 0.1333(3) 1.0534(3) 0.0312(7) Uani 1 1 d . . . . .
H9AA H 0.700561 0.175150 1.109731 0.037 Uiso 1 1 calc R U . . .
H9AB H 0.733212 0.044188 1.049940 0.037 Uiso 1 1 calc R U . . .
C10A C 0.7335(4) 0.1832(3) 0.9545(3) 0.0334(7) Uani 1 1 d . . . . .
H10A H 0.831799 0.166342 0.943544 0.040 Uiso 1 1 calc R U . . .
H10B H 0.690795 0.274108 0.961505 0.040 Uiso 1 1 calc R U . . .
C11A C 0.7727(4) -0.0073(3) 0.8525(3) 0.0357(7) Uani 1 1 d . . . . .
H11A H 0.766479 -0.043925 0.788816 0.054 Uiso 1 1 calc R U . . .
H11B H 0.724706 -0.040360 0.912111 0.054 Uiso 1 1 calc R U . . .
H11C H 0.867771 -0.027832 0.852799 0.054 Uiso 1 1 calc R U . . .
C12A C 0.7803(4) 0.1809(4) 0.7703(3) 0.0394(8) Uani 1 1 d . . . . .
H12A H 0.780159 0.139597 0.706546 0.059 Uiso 1 1 calc R U . . .
H12B H 0.873554 0.166459 0.773392 0.059 Uiso 1 1 calc R U . . .
H12C H 0.734876 0.270032 0.771251 0.059 Uiso 1 1 calc R U . . .
Pt1B Pt 0.75304(2) 0.64998(2) 0.56241(2) 0.01755(3) Uani 1 1 d . . . . .
Br1B Br 0.63938(3) 0.52471(3) 0.67523(2) 0.02641(6) Uani 1 1 d . . . . .
Br2B Br 0.86201(3) 0.68203(3) 0.69491(2) 0.02697(6) Uani 1 1 d . . . . .
F1B F 0.1019(2) 0.9667(2) 0.7704(2) 0.0427(5) Uani 1 1 d . . . . .
N1B N 0.6558(3) 0.6271(2) 0.45767(18) 0.0252(5) Uani 1 1 d . . . . .
N2B N 0.8580(2) 0.7453(2) 0.45684(17) 0.0201(4) Uani 1 1 d . . . . .
C1B C 0.4403(3) 0.8303(3) 0.6130(2) 0.0230(5) Uani 1 1 d . . . . .
H1B H 0.527729 0.836475 0.606071 0.028 Uiso 1 1 calc R U . . .
C2B C 0.3317(3) 0.9056(3) 0.6872(2) 0.0239(6) Uani 1 1 d . . . . .
H2B H 0.343270 0.964930 0.730378 0.029 Uiso 1 1 calc R U . . .
C3B C 0.2066(3) 0.8931(3) 0.6972(3) 0.0283(6) Uani 1 1 d . . . . .
C4B C 0.1838(3) 0.8113(3) 0.6339(3) 0.0342(7) Uani 1 1 d . . . . .
H4B H 0.096174 0.804909 0.642268 0.041 Uiso 1 1 calc R U . . .
C5B C 0.2928(3) 0.7391(3) 0.5579(3) 0.0297(7) Uani 1 1 d . . . . .
H5B H 0.278879 0.684675 0.511681 0.036 Uiso 1 1 calc R U . . .
C6B C 0.4224(3) 0.7445(3) 0.5478(2) 0.0234(6) Uani 1 1 d . . . . .
C7B C 0.5299(4) 0.6651(3) 0.4646(2) 0.0297(7) Uani 1 1 d . . . . .
H7B H 0.502503 0.638751 0.409079 0.036 Uiso 1 1 calc R U . . .
C8B C 0.7484(5) 0.5546(4) 0.3624(3) 0.0472(10) Uani 1 1 d . . . . .
H8BA H 0.694998 0.543812 0.314930 0.057 Uiso 1 1 calc R U . . .
H8BB H 0.797248 0.471435 0.379822 0.057 Uiso 1 1 calc R U . . .
C9B C 0.8485(4) 0.6155(3) 0.3088(2) 0.0309(7) Uani 1 1 d . . . . .
H9BA H 0.845508 0.621075 0.235703 0.037 Uiso 1 1 calc R U . . .
H9BB H 0.939855 0.561453 0.309576 0.037 Uiso 1 1 calc R U . . .
C10B C 0.8288(3) 0.7440(3) 0.3536(2) 0.0300(6) Uani 1 1 d . . . . .
H10C H 0.888433 0.781406 0.304945 0.036 Uiso 1 1 calc R U . . .
H10D H 0.734429 0.796130 0.360124 0.036 Uiso 1 1 calc R U . . .
C11B C 0.8190(4) 0.8777(3) 0.4956(3) 0.0396(8) Uani 1 1 d . . . . .
H11D H 0.871087 0.920119 0.446635 0.059 Uiso 1 1 calc R U . . .
H11E H 0.837973 0.881990 0.562923 0.059 Uiso 1 1 calc R U . . .
H11F H 0.722492 0.917893 0.502520 0.059 Uiso 1 1 calc R U . . .
C12B C 1.0049(3) 0.6889(4) 0.4430(3) 0.0399(9) Uani 1 1 d . . . . .
H12D H 1.032867 0.602144 0.416701 0.060 Uiso 1 1 calc R U . . .
H12E H 1.026130 0.693177 0.509517 0.060 Uiso 1 1 calc R U . . .
H12F H 1.053087 0.733883 0.393776 0.060 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
Pt1A N1A 2.016(2) . ?
Pt1A N2A 2.093(2) . ?
Pt1A Br2A 2.4238(3) . ?
Pt1A Br1A 2.4248(3) . ?
F1A C3A 1.355(3) . ?
N1A C7A 1.282(4) . ?
N1A C8A 1.474(3) . ?
N2A C12A 1.448(4) . ?
N2A C11A 1.514(4) . ?
N2A C10A 1.531(4) . ?
C1A C2A 1.388(4) . ?
C1A C6A 1.403(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.375(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.378(5) . ?
C4A C5A 1.391(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.391(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.465(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.530(5) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.488(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
Pt1B N1B 2.014(3) . ?
Pt1B N2B 2.100(2) . ?
Pt1B Br1B 2.4426(3) . ?
Pt1B Br2B 2.4489(3) . ?
F1B C3B 1.348(4) . ?
N1B C7B 1.271(4) . ?
N1B C8B 1.478(4) . ?
N2B C12B 1.479(4) . ?
N2B C11B 1.496(4) . ?
N2B C10B 1.496(4) . ?
C1B C2B 1.382(4) . ?
C1B C6B 1.404(4) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.375(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.381(5) . ?
C4B C5B 1.384(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.392(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.460(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.496(5) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.520(5) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 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
N1A Pt1A N2A 89.27(10) . . ?
N1A Pt1A Br2A 178.26(7) . . ?
N2A Pt1A Br2A 92.36(7) . . ?
N1A Pt1A Br1A 88.96(7) . . ?
N2A Pt1A Br1A 173.74(7) . . ?
Br2A Pt1A Br1A 89.361(11) . . ?
C7A N1A C8A 118.5(2) . . ?
C7A N1A Pt1A 127.90(19) . . ?
C8A N1A Pt1A 113.49(18) . . ?
C12A N2A C11A 109.7(3) . . ?
C12A N2A C10A 107.1(3) . . ?
C11A N2A C10A 106.5(3) . . ?
C12A N2A Pt1A 113.7(2) . . ?
C11A N2A Pt1A 108.35(19) . . ?
C10A N2A Pt1A 111.3(2) . . ?
C2A C1A C6A 119.8(3) . . ?
C2A C1A H1A 120.1 . . ?
C6A C1A H1A 120.1 . . ?
C3A C2A C1A 118.5(3) . . ?
C3A C2A H2A 120.8 . . ?
C1A C2A H2A 120.8 . . ?
F1A C3A C2A 118.4(3) . . ?
F1A C3A C4A 118.4(3) . . ?
C2A C3A C4A 123.2(3) . . ?
C3A C4A C5A 118.2(3) . . ?
C3A C4A H4A 120.9 . . ?
C5A C4A H4A 120.9 . . ?
C6A C5A C4A 120.2(3) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C5A C6A C1A 120.0(3) . . ?
C5A C6A C7A 117.7(3) . . ?
C1A C6A C7A 122.4(3) . . ?
N1A C7A C6A 125.7(3) . . ?
N1A C7A H7A 117.2 . . ?
C6A C7A H7A 117.2 . . ?
N1A C8A C9A 109.9(2) . . ?
N1A C8A H8AA 109.7 . . ?
C9A C8A H8AA 109.7 . . ?
N1A C8A H8AB 109.7 . . ?
C9A C8A H8AB 109.7 . . ?
H8AA C8A H8AB 108.2 . . ?
C10A C9A C8A 115.6(3) . . ?
C10A C9A H9AA 108.4 . . ?
C8A C9A H9AA 108.4 . . ?
C10A C9A H9AB 108.4 . . ?
C8A C9A H9AB 108.4 . . ?
H9AA C9A H9AB 107.4 . . ?
C9A C10A N2A 116.0(3) . . ?
C9A C10A H10A 108.3 . . ?
N2A C10A H10A 108.3 . . ?
C9A C10A H10B 108.3 . . ?
N2A C10A H10B 108.3 . . ?
H10A C10A H10B 107.4 . . ?
N2A C11A H11A 109.5 . . ?
N2A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N2A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A H12A 109.5 . . ?
N2A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
N2A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1B Pt1B N2B 89.45(10) . . ?
N1B Pt1B Br1B 88.36(7) . . ?
N2B Pt1B Br1B 175.40(7) . . ?
N1B Pt1B Br2B 177.58(7) . . ?
N2B Pt1B Br2B 91.89(7) . . ?
Br1B Pt1B Br2B 90.442(11) . . ?
C7B N1B C8B 118.7(3) . . ?
C7B N1B Pt1B 128.6(2) . . ?
C8B N1B Pt1B 112.7(2) . . ?
C12B N2B C11B 108.1(3) . . ?
C12B N2B C10B 108.6(2) . . ?
C11B N2B C10B 107.3(3) . . ?
C12B N2B Pt1B 109.98(19) . . ?
C11B N2B Pt1B 110.50(19) . . ?
C10B N2B Pt1B 112.23(19) . . ?
C2B C1B C6B 120.6(3) . . ?
C2B C1B H1B 119.7 . . ?
C6B C1B H1B 119.7 . . ?
C3B C2B C1B 118.6(3) . . ?
C3B C2B H2B 120.7 . . ?
C1B C2B H2B 120.7 . . ?
F1B C3B C2B 117.9(3) . . ?
F1B C3B C4B 119.2(3) . . ?
C2B C3B C4B 122.8(3) . . ?
C3B C4B C5B 117.8(3) . . ?
C3B C4B H4B 121.1 . . ?
C5B C4B H4B 121.1 . . ?
C4B C5B C6B 121.4(3) . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B H5B 119.3 . . ?
C5B C6B C1B 118.7(3) . . ?
C5B C6B C7B 116.9(3) . . ?
C1B C6B C7B 124.3(3) . . ?
N1B C7B C6B 127.8(3) . . ?
N1B C7B H7B 116.1 . . ?
C6B C7B H7B 116.1 . . ?
N1B C8B C9B 112.3(3) . . ?
N1B C8B H8BA 109.1 . . ?
C9B C8B H8BA 109.1 . . ?
N1B C8B H8BB 109.1 . . ?
C9B C8B H8BB 109.1 . . ?
H8BA C8B H8BB 107.9 . . ?
C8B C9B C10B 115.9(3) . . ?
C8B C9B H9BA 108.3 . . ?
C10B C9B H9BA 108.3 . . ?
C8B C9B H9BB 108.3 . . ?
C10B C9B H9BB 108.3 . . ?
H9BA C9B H9BB 107.4 . . ?
N2B C10B C9B 113.9(3) . . ?
N2B C10B H10C 108.8 . . ?
C9B C10B H10C 108.8 . . ?
N2B C10B H10D 108.8 . . ?
C9B C10B H10D 108.8 . . ?
H10C C10B H10D 107.7 . . ?
N2B C11B H11D 109.5 . . ?
N2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N2B C12B H12D 109.5 . . ?
N2B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N2B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?

_refine_diff_density_max         1.832
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_mo_IAJWB60A_0ma_b
_database_code_depnum_ccdc_archive 'CCDC 1856036'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 Br3 F N2 Pt'
_chemical_formula_sum            'C12 H16 Br3 F N2 Pt'
_chemical_formula_weight         642.09

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'
Br Br -0.2901 2.4595 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.9976(6)
_cell_length_b                   7.1424(3)
_cell_length_c                   13.7123(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1566.78(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.52

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    16.604
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3376
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Sadabs 2014 (Bruker AXS Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20770
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4695
_reflns_number_gt                4228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.984

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+4.6126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(8)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         4695
_refine_ls_number_parameters     174
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.71613(2) 0.65456(4) 0.45418(3) 0.00853(8) Uani 1 1 d . U . . .
Br1 Br 0.74501(7) 0.95631(14) 0.53212(8) 0.0213(2) Uani 1 1 d . . . . .
Br2 Br 0.78272(6) 0.48829(15) 0.59108(7) 0.0193(2) Uani 1 1 d . U . . .
Br3 Br 0.63571(6) 0.80534(12) 0.32273(7) 0.01451(17) Uani 1 1 d . U . . .
F1 F 0.4676(4) 0.7715(10) 0.7148(5) 0.0316(16) Uani 1 1 d . . . . .
N1 N 0.6825(5) 0.4031(11) 0.3971(6) 0.0136(15) Uani 1 1 d . . . . .
N2 N 0.8377(5) 0.6830(11) 0.3692(6) 0.0141(15) Uani 1 1 d . . . . .
C1 C 0.6086(5) 0.6099(13) 0.5289(6) 0.0127(16) Uani 1 1 d . . . . .
C2 C 0.5719(6) 0.7275(14) 0.5970(7) 0.0161(18) Uani 1 1 d . . . . .
H2 H 0.592996 0.849530 0.609412 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5025(6) 0.6577(16) 0.6460(7) 0.022(2) Uani 1 1 d . . . . .
C4 C 0.4670(6) 0.4871(16) 0.6308(7) 0.024(2) Uani 1 1 d . . . . .
H4 H 0.419635 0.447768 0.667195 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5027(7) 0.3717(15) 0.5599(8) 0.023(2) Uani 1 1 d . . . . .
H5 H 0.478676 0.253163 0.545619 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5745(6) 0.4327(14) 0.5099(7) 0.0166(19) Uani 1 1 d . . . . .
C7 C 0.6171(6) 0.3277(12) 0.4345(7) 0.016(2) Uani 1 1 d . . . . .
H7 H 0.597605 0.208589 0.413654 0.020 Uiso 1 1 calc R U . . .
C8 C 0.7245(6) 0.3129(14) 0.3145(7) 0.0185(19) Uani 1 1 d . . . . .
H8A H 0.701236 0.362881 0.252886 0.022 Uiso 1 1 calc R U . . .
H8B H 0.713280 0.176697 0.316329 0.022 Uiso 1 1 calc R U . . .
C9 C 0.8176(6) 0.3449(11) 0.3159(8) 0.0168(18) Uani 1 1 d . . . . .
H9A H 0.844561 0.256865 0.269912 0.020 Uiso 1 1 calc R U . . .
H9B H 0.839151 0.317512 0.382064 0.020 Uiso 1 1 calc R U . . .
C10 C 0.8415(6) 0.5459(13) 0.2880(7) 0.0151(18) Uani 1 1 d . . . . .
H10A H 0.899005 0.545101 0.261401 0.018 Uiso 1 1 calc R U . . .
H10B H 0.803653 0.588696 0.235389 0.018 Uiso 1 1 calc R U . . .
C11 C 0.9108(6) 0.6576(15) 0.4320(7) 0.021(2) Uani 1 1 d . . . . .
H11A H 0.961813 0.679177 0.394026 0.031 Uiso 1 1 calc R U . . .
H11B H 0.911213 0.529730 0.457872 0.031 Uiso 1 1 calc R U . . .
H11C H 0.908385 0.747023 0.486148 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8475(6) 0.8706(13) 0.3239(8) 0.0186(19) Uani 1 1 d . . . . .
H12A H 0.901299 0.876810 0.289829 0.028 Uiso 1 1 calc R U . . .
H12B H 0.845704 0.966987 0.374726 0.028 Uiso 1 1 calc R U . . .
H12C H 0.802066 0.891751 0.277293 0.028 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 C1 2.027(9) . ?
Pt1 N1 2.032(8) . ?
Pt1 N2 2.276(8) . ?
Pt1 Br1 2.4496(10) . ?
Pt1 Br3 2.4624(9) . ?
Pt1 Br2 2.4636(10) . ?
F1 C3 1.364(12) . ?
N1 C7 1.283(12) . ?
N1 C8 1.466(12) . ?
N2 C11 1.464(12) . ?
N2 C10 1.484(11) . ?
N2 C12 1.485(12) . ?
C1 C2 1.386(13) . ?
C1 C6 1.404(13) . ?
C2 C3 1.391(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(15) . ?
C4 C5 1.396(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.448(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.506(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.534(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C1 Pt1 N1 80.3(3) . . ?
C1 Pt1 N2 176.1(3) . . ?
N1 Pt1 N2 96.2(3) . . ?
C1 Pt1 Br1 94.5(3) . . ?
N1 Pt1 Br1 174.7(2) . . ?
N2 Pt1 Br1 89.07(19) . . ?
C1 Pt1 Br3 89.8(2) . . ?
N1 Pt1 Br3 88.1(2) . . ?
N2 Pt1 Br3 91.9(2) . . ?
Br1 Pt1 Br3 91.90(3) . . ?
C1 Pt1 Br2 84.6(2) . . ?
N1 Pt1 Br2 89.0(2) . . ?
N2 Pt1 Br2 93.6(2) . . ?
Br1 Pt1 Br2 90.58(4) . . ?
Br3 Pt1 Br2 173.99(3) . . ?
C7 N1 C8 119.9(8) . . ?
C7 N1 Pt1 115.7(6) . . ?
C8 N1 Pt1 124.4(6) . . ?
C11 N2 C10 109.1(7) . . ?
C11 N2 C12 105.8(7) . . ?
C10 N2 C12 106.1(7) . . ?
C11 N2 Pt1 111.8(6) . . ?
C10 N2 Pt1 111.1(5) . . ?
C12 N2 Pt1 112.6(6) . . ?
C2 C1 C6 120.4(8) . . ?
C2 C1 Pt1 127.2(7) . . ?
C6 C1 Pt1 112.2(7) . . ?
C1 C2 C3 116.5(9) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
C4 C3 F1 118.0(9) . . ?
C4 C3 C2 125.5(10) . . ?
F1 C3 C2 116.6(10) . . ?
C3 C4 C5 117.7(10) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C4 C5 C6 119.4(10) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.4(9) . . ?
C1 C6 C7 114.6(8) . . ?
C5 C6 C7 124.9(9) . . ?
N1 C7 C6 116.9(8) . . ?
N1 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
N1 C8 C9 112.1(8) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 112.7(8) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C9 114.8(7) . . ?
N2 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         1.049
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.331

####################################################################### 
# 
# 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_mo_IAJVB94A_0ma_a1
_database_code_depnum_ccdc_archive 'CCDC 1856038'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 Br F N2 Pt'
_chemical_formula_sum            'C12 H16 Br F N2 Pt'
_chemical_formula_weight         482.27

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'
Br Br -0.2901 2.4595 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   15.4189(18)
_cell_length_b                   8.7061(10)
_cell_length_c                   30.311(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.344(4)
_cell_angle_gamma                90
_cell_volume                     3942.1(8)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      28.24

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    13.710
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4679
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95319
_diffrn_reflns_av_unetI/netI     0.1389
_diffrn_reflns_av_R_equivalents  0.1847
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         30.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12130
_reflns_number_gt                7276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0128P)²+35.5703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12130
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pt1C Pt 0.78444(2) 0.43168(3) 0.15534(2) 0.01095(7) Uani 1 1 d . . . . .
Br1C Br 0.84117(6) 0.19730(10) 0.19601(3) 0.0222(2) Uani 1 1 d . . . . .
F1C F 0.5816(3) -0.0365(5) 0.06424(18) 0.0287(13) Uani 1 1 d . . . . .
N1C N 0.7325(4) 0.6100(7) 0.1154(2) 0.0135(15) Uani 1 1 d . . . . .
N2C N 0.8888(4) 0.5679(7) 0.2016(2) 0.0156(15) Uani 1 1 d . . . . .
C1C C 0.6923(5) 0.3188(9) 0.1078(3) 0.0116(17) Uani 1 1 d . . . . .
C2C C 0.6662(6) 0.1658(9) 0.1054(3) 0.0165(19) Uani 1 1 d . . . . .
H2C H 0.689468 0.099075 0.129334 0.020 Uiso 1 1 calc R U . . .
C3C C 0.6057(6) 0.1147(10) 0.0672(3) 0.021(2) Uani 1 1 d . . . . .
C4C C 0.5688(6) 0.2056(10) 0.0297(3) 0.023(2) Uani 1 1 d . . . . .
H4C H 0.529107 0.165946 0.004023 0.028 Uiso 1 1 calc R U . . .
C5C C 0.5938(6) 0.3570(10) 0.0325(3) 0.021(2) Uani 1 1 d . . . . .
H5C H 0.570584 0.422035 0.008080 0.026 Uiso 1 1 calc R U . . .
C6C C 0.6523(5) 0.4145(9) 0.0705(3) 0.0157(18) Uani 1 1 d . . . . .
C7C C 0.6778(6) 0.5721(10) 0.0779(3) 0.020(2) Uani 1 1 d . . . . .
H7C H 0.655064 0.645675 0.055801 0.024 Uiso 1 1 calc R U . . .
C8C C 0.7528(6) 0.7722(9) 0.1259(3) 0.020(2) Uani 1 1 d . . . . .
H8CA H 0.715945 0.809146 0.145329 0.024 Uiso 1 1 calc R U . . .
H8CB H 0.737512 0.831037 0.097821 0.024 Uiso 1 1 calc R U . . .
C9C C 0.8491(6) 0.7987(9) 0.1490(3) 0.022(2) Uani 1 1 d . . . . .
H9CA H 0.861365 0.908059 0.149648 0.026 Uiso 1 1 calc R U . . .
H9CB H 0.886182 0.749539 0.131501 0.026 Uiso 1 1 calc R U . . .
C10C C 0.8744(6) 0.7364(9) 0.1976(3) 0.024(2) Uani 1 1 d . . . . .
H10A H 0.928756 0.787299 0.214122 0.029 Uiso 1 1 calc R U . . .
H10B H 0.827387 0.763489 0.212355 0.029 Uiso 1 1 calc R U . . .
C11C C 0.9744(6) 0.5308(10) 0.1900(3) 0.024(2) Uani 1 1 d . . . . .
H11A H 0.985507 0.422418 0.193390 0.036 Uiso 1 1 calc R U . . .
H11B H 1.022413 0.585758 0.210000 0.036 Uiso 1 1 calc R U . . .
H11C H 0.970780 0.560283 0.159065 0.036 Uiso 1 1 calc R U . . .
C12C C 0.8995(6) 0.5302(10) 0.2502(3) 0.021(2) Uani 1 1 d . . . . .
H12A H 0.843675 0.546268 0.258161 0.032 Uiso 1 1 calc R U . . .
H12B H 0.944579 0.595091 0.268566 0.032 Uiso 1 1 calc R U . . .
H12C H 0.917103 0.424634 0.255381 0.032 Uiso 1 1 calc R U . . .
Pt1B Pt 0.36559(2) 0.42618(4) 0.26124(2) 0.01954(9) Uani 1 1 d . . . . .
Br1B Br 0.32563(8) 0.16678(11) 0.23660(5) 0.0479(3) Uani 1 1 d . . . . .
F1B F 0.5258(5) 0.0556(10) 0.4012(3) 0.087(3) Uani 1 1 d . . . . .
N1B N 0.4190(5) 0.6288(8) 0.2852(3) 0.0263(19) Uani 1 1 d . . . . .
N2B N 0.2797(5) 0.5149(8) 0.1979(3) 0.0245(18) Uani 1 1 d . . . . .
C1B C 0.4455(6) 0.3561(12) 0.3197(3) 0.030(2) Uani 1 1 d . . . . .
C2B C 0.4542(8) 0.2117(13) 0.3412(4) 0.045(3) Uani 1 1 d . . . . .
H2B H 0.417498 0.129597 0.328982 0.055 Uiso 1 1 calc R U . . .
C3B C 0.5206(9) 0.1971(16) 0.3819(5) 0.054(4) Uani 1 1 d . . . . .
C4B C 0.5796(8) 0.3108(18) 0.4010(4) 0.056(4) Uani 1 1 d . . . . .
H4B H 0.625017 0.291607 0.426984 0.067 Uiso 1 1 calc R U . . .
C5B C 0.5703(8) 0.4525(15) 0.3813(4) 0.046(3) Uani 1 1 d . . . . .
H5B H 0.608237 0.532662 0.393956 0.055 Uiso 1 1 calc R U . . .
C6B C 0.5023(7) 0.4750(13) 0.3415(3) 0.035(3) Uani 1 1 d . . . . .
C7B C 0.4838(6) 0.6253(12) 0.3208(3) 0.032(2) Uani 1 1 d . . . . .
H7B H 0.516615 0.712215 0.332437 0.038 Uiso 1 1 calc R U . . .
C8B C 0.3947(7) 0.7799(10) 0.2639(4) 0.035(3) Uani 1 1 d . . . . .
H8BA H 0.447290 0.845293 0.269960 0.042 Uiso 1 1 calc R U . . .
H8BB H 0.350486 0.827976 0.277236 0.042 Uiso 1 1 calc R U . . .
C9B C 0.3574(9) 0.7658(12) 0.2130(4) 0.057(4) Uani 1 1 d . . . . .
H9BA H 0.349705 0.868382 0.200194 0.069 Uiso 1 1 calc R U . . .
H9BB H 0.401481 0.713917 0.200443 0.069 Uiso 1 1 calc R U . . .
C10B C 0.2734(8) 0.6851(11) 0.1981(4) 0.044(3) Uani 1 1 d . . . . .
H10C H 0.244461 0.719050 0.167568 0.053 Uiso 1 1 calc R U . . .
H10D H 0.235141 0.714284 0.217767 0.053 Uiso 1 1 calc R U . . .
C11B C 0.1870(6) 0.4558(13) 0.1919(4) 0.043(3) Uani 1 1 d . . . . .
H11D H 0.148928 0.499822 0.164926 0.065 Uiso 1 1 calc R U . . .
H11E H 0.165231 0.483550 0.217859 0.065 Uiso 1 1 calc R U . . .
H11F H 0.187038 0.346038 0.188993 0.065 Uiso 1 1 calc R U . . .
C12B C 0.3116(7) 0.4608(12) 0.1581(3) 0.041(3) Uani 1 1 d . . . . .
H12D H 0.309828 0.350631 0.156913 0.062 Uiso 1 1 calc R U . . .
H12E H 0.371880 0.495252 0.160960 0.062 Uiso 1 1 calc R U . . .
H12F H 0.273555 0.501671 0.130586 0.062 Uiso 1 1 calc R U . . .
Pt1A Pt 0.04932(2) 0.38590(4) 0.44740(2) 0.01384(8) Uani 1 1 d . . . . .
Br1A Br -0.03474(6) 0.14702(10) 0.43472(3) 0.0262(2) Uani 1 1 d . . . . .
F1A F 0.2674(4) -0.0584(6) 0.53969(19) 0.0399(15) Uani 1 1 d . . . . .
N1A N 0.1333(5) 0.5677(8) 0.4583(2) 0.0195(16) Uani 1 1 d . . . . .
N2A N -0.0664(5) 0.5111(9) 0.4062(2) 0.0262(19) Uani 1 1 d . . . . .
C1A C 0.1597(6) 0.2819(9) 0.4830(3) 0.017(2) Uani 1 1 d . . . . .
C2A C 0.1742(6) 0.1333(10) 0.4995(3) 0.020(2) Uani 1 1 d . . . . .
H2A H 0.127326 0.062977 0.493477 0.024 Uiso 1 1 calc R U . . .
C3A C 0.2581(7) 0.0885(10) 0.5251(3) 0.025(2) Uani 1 1 d . . . . .
C4A C 0.3307(6) 0.1844(12) 0.5340(3) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.386221 0.149911 0.550660 0.040 Uiso 1 1 calc R U . . .
C5A C 0.3200(7) 0.3343(11) 0.5177(3) 0.029(2) Uani 1 1 d . . . . .
H5A H 0.368187 0.401984 0.523368 0.035 Uiso 1 1 calc R U . . .
C6A C 0.2355(6) 0.3811(10) 0.4925(3) 0.022(2) Uani 1 1 d . . . . .
C7A C 0.2144(7) 0.5366(10) 0.4778(3) 0.023(2) Uani 1 1 d . . . . .
H7A H 0.258479 0.611901 0.482352 0.028 Uiso 1 1 calc R U . . .
C8A C 0.1066(7) 0.7292(10) 0.4474(3) 0.029(2) Uani 1 1 d . . . . .
H8AA H 0.157936 0.786593 0.443228 0.035 Uiso 1 1 calc R U . . .
H8AB H 0.087870 0.774401 0.472760 0.035 Uiso 1 1 calc R U . . .
C9A C 0.0319(7) 0.7432(11) 0.4052(4) 0.036(3) Uani 1 1 d . . . . .
H9AA H 0.048703 0.689369 0.380509 0.044 Uiso 1 1 calc R U . . .
H9AB H 0.023944 0.850680 0.396741 0.044 Uiso 1 1 calc R U . . .
C10A C -0.0564(7) 0.6796(10) 0.4103(3) 0.029(2) Uani 1 1 d . . . . .
H10E H -0.064164 0.709951 0.439891 0.035 Uiso 1 1 calc R U . . .
H10F H -0.104280 0.726768 0.387420 0.035 Uiso 1 1 calc R U . . .
C11A C -0.1512(6) 0.4726(12) 0.4185(3) 0.033(3) Uani 1 1 d . . . . .
H11G H -0.198426 0.536917 0.401644 0.050 Uiso 1 1 calc R U . . .
H11H H -0.144026 0.489048 0.450537 0.050 Uiso 1 1 calc R U . . .
H11I H -0.165894 0.366840 0.411357 0.050 Uiso 1 1 calc R U . . .
C12A C -0.0770(7) 0.4652(12) 0.3580(3) 0.036(3) Uani 1 1 d . . . . .
H12G H -0.125840 0.521066 0.339007 0.054 Uiso 1 1 calc R U . . .
H12H H -0.089102 0.357016 0.354901 0.054 Uiso 1 1 calc R U . . .
H12I H -0.022895 0.487651 0.349019 0.054 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
Pt1C N1C 2.010(6) . ?
Pt1C C1C 2.011(8) . ?
Pt1C N2C 2.201(7) . ?
Pt1C Br1C 2.4320(9) . ?
F1C C3C 1.364(10) . ?
N1C C7C 1.280(10) . ?
N1C C8C 1.464(10) . ?
N2C C12C 1.477(10) . ?
N2C C11C 1.484(10) . ?
N2C C10C 1.485(10) . ?
C1C C2C 1.388(10) . ?
C1C C6C 1.417(11) . ?
C2C C3C 1.369(12) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.385(12) . ?
C4C C5C 1.370(12) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.370(11) . ?
C5C H5C 0.9300 . ?
C6C C7C 1.429(11) . ?
C7C H7C 0.9300 . ?
C8C C9C 1.495(12) . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
C9C C10C 1.528(12) . ?
C9C H9CA 0.9700 . ?
C9C H9CB 0.9700 . ?
C10C H10A 0.9700 . ?
C10C H10B 0.9700 . ?
C11C H11A 0.9600 . ?
C11C H11B 0.9600 . ?
C11C H11C 0.9600 . ?
C12C H12A 0.9600 . ?
C12C H12B 0.9600 . ?
C12C H12C 0.9600 . ?
Pt1B C1B 1.987(10) . ?
Pt1B N1B 2.006(7) . ?
Pt1B N2B 2.185(7) . ?
Pt1B Br1B 2.4104(11) . ?
F1B C3B 1.358(13) . ?
N1B C7B 1.275(12) . ?
N1B C8B 1.473(12) . ?
N2B C10B 1.485(12) . ?
N2B C11B 1.487(12) . ?
N2B C12B 1.489(11) . ?
C1B C2B 1.408(14) . ?
C1B C6B 1.410(14) . ?
C2B C3B 1.399(17) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.372(18) . ?
C4B C5B 1.363(16) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.403(14) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.449(14) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.511(15) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B C10B 1.443(16) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
Pt1A C1A 1.993(9) . ?
Pt1A N1A 2.019(7) . ?
Pt1A N2A 2.197(8) . ?
Pt1A Br1A 2.4302(10) . ?
F1A C3A 1.349(10) . ?
N1A C7A 1.272(11) . ?
N1A C8A 1.480(11) . ?
N2A C10A 1.477(11) . ?
N2A C12A 1.482(11) . ?
N2A C11A 1.485(11) . ?
C1A C2A 1.385(11) . ?
C1A C6A 1.424(12) . ?
C2A C3A 1.389(12) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.368(13) . ?
C4A C5A 1.390(13) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.398(13) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.437(12) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.499(14) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A C10A 1.513(13) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A H10E 0.9700 . ?
C10A H10F 0.9700 . ?
C11A H11G 0.9600 . ?
C11A H11H 0.9600 . ?
C11A H11I 0.9600 . ?
C12A H12G 0.9600 . ?
C12A H12H 0.9600 . ?
C12A H12I 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1C Pt1C C1C 80.8(3) . . ?
N1C Pt1C N2C 95.0(3) . . ?
C1C Pt1C N2C 174.2(3) . . ?
N1C Pt1C Br1C 173.39(19) . . ?
C1C Pt1C Br1C 93.1(2) . . ?
N2C Pt1C Br1C 90.83(18) . . ?
C7C N1C C8C 120.0(7) . . ?
C7C N1C Pt1C 114.3(6) . . ?
C8C N1C Pt1C 125.6(5) . . ?
C12C N2C C11C 107.6(7) . . ?
C12C N2C C10C 106.2(6) . . ?
C11C N2C C10C 108.6(6) . . ?
C12C N2C Pt1C 113.5(5) . . ?
C11C N2C Pt1C 106.5(5) . . ?
C10C N2C Pt1C 114.2(5) . . ?
C2C C1C C6C 117.3(8) . . ?
C2C C1C Pt1C 130.6(6) . . ?
C6C C1C Pt1C 112.0(5) . . ?
C3C C2C C1C 119.0(8) . . ?
C3C C2C H2C 120.5 . . ?
C1C C2C H2C 120.5 . . ?
F1C C3C C2C 119.1(8) . . ?
F1C C3C C4C 116.6(8) . . ?
C2C C3C C4C 124.2(8) . . ?
C5C C4C C3C 116.6(9) . . ?
C5C C4C H4C 121.7 . . ?
C3C C4C H4C 121.7 . . ?
C4C C5C C6C 121.3(8) . . ?
C4C C5C H5C 119.3 . . ?
C6C C5C H5C 119.3 . . ?
C5C C6C C1C 121.4(8) . . ?
C5C C6C C7C 125.5(8) . . ?
C1C C6C C7C 113.0(7) . . ?
N1C C7C C6C 118.8(8) . . ?
N1C C7C H7C 120.6 . . ?
C6C C7C H7C 120.6 . . ?
N1C C8C C9C 112.6(7) . . ?
N1C C8C H8CA 109.1 . . ?
C9C C8C H8CA 109.1 . . ?
N1C C8C H8CB 109.1 . . ?
C9C C8C H8CB 109.1 . . ?
H8CA C8C H8CB 107.8 . . ?
C8C C9C C10C 112.6(7) . . ?
C8C C9C H9CA 109.1 . . ?
C10C C9C H9CA 109.1 . . ?
C8C C9C H9CB 109.1 . . ?
C10C C9C H9CB 109.1 . . ?
H9CA C9C H9CB 107.8 . . ?
N2C C10C C9C 115.3(7) . . ?
N2C C10C H10A 108.5 . . ?
C9C C10C H10A 108.5 . . ?
N2C C10C H10B 108.5 . . ?
C9C C10C H10B 108.5 . . ?
H10A C10C H10B 107.5 . . ?
N2C C11C H11A 109.5 . . ?
N2C C11C H11B 109.5 . . ?
H11A C11C H11B 109.5 . . ?
N2C C11C H11C 109.5 . . ?
H11A C11C H11C 109.5 . . ?
H11B C11C H11C 109.5 . . ?
N2C C12C H12A 109.5 . . ?
N2C C12C H12B 109.5 . . ?
H12A C12C H12B 109.5 . . ?
N2C C12C H12C 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
C1B Pt1B N1B 80.7(4) . . ?
C1B Pt1B N2B 177.2(4) . . ?
N1B Pt1B N2B 96.5(3) . . ?
C1B Pt1B Br1B 92.5(3) . . ?
N1B Pt1B Br1B 170.7(2) . . ?
N2B Pt1B Br1B 90.4(2) . . ?
C7B N1B C8B 117.0(8) . . ?
C7B N1B Pt1B 116.8(7) . . ?
C8B N1B Pt1B 126.1(7) . . ?
C10B N2B C11B 106.5(8) . . ?
C10B N2B C12B 110.8(8) . . ?
C11B N2B C12B 106.9(8) . . ?
C10B N2B Pt1B 112.0(6) . . ?
C11B N2B Pt1B 109.9(6) . . ?
C12B N2B Pt1B 110.6(6) . . ?
C2B C1B C6B 117.5(10) . . ?
C2B C1B Pt1B 130.9(9) . . ?
C6B C1B Pt1B 111.6(7) . . ?
C3B C2B C1B 117.0(12) . . ?
C3B C2B H2B 121.5 . . ?
C1B C2B H2B 121.5 . . ?
F1B C3B C4B 120.7(13) . . ?
F1B C3B C2B 114.4(13) . . ?
C4B C3B C2B 124.8(11) . . ?
C5B C4B C3B 118.7(12) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
C4B C5B C6B 118.6(12) . . ?
C4B C5B H5B 120.7 . . ?
C6B C5B H5B 120.7 . . ?
C5B C6B C1B 123.1(11) . . ?
C5B C6B C7B 121.6(11) . . ?
C1B C6B C7B 115.3(9) . . ?
N1B C7B C6B 114.6(9) . . ?
N1B C7B H7B 122.7 . . ?
C6B C7B H7B 122.7 . . ?
N1B C8B C9B 111.5(8) . . ?
N1B C8B H8BA 109.3 . . ?
C9B C8B H8BA 109.3 . . ?
N1B C8B H8BB 109.3 . . ?
C9B C8B H8BB 109.3 . . ?
H8BA C8B H8BB 108.0 . . ?
C10B C9B C8B 116.4(10) . . ?
C10B C9B H9BA 108.2 . . ?
C8B C9B H9BA 108.2 . . ?
C10B C9B H9BB 108.2 . . ?
C8B C9B H9BB 108.2 . . ?
H9BA C9B H9BB 107.3 . . ?
C9B C10B N2B 115.6(9) . . ?
C9B C10B H10C 108.4 . . ?
N2B C10B H10C 108.4 . . ?
C9B C10B H10D 108.4 . . ?
N2B C10B H10D 108.4 . . ?
H10C C10B H10D 107.4 . . ?
N2B C11B H11D 109.5 . . ?
N2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N2B C12B H12D 109.5 . . ?
N2B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N2B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C1A Pt1A N1A 80.8(3) . . ?
C1A Pt1A N2A 176.0(3) . . ?
N1A Pt1A N2A 95.8(3) . . ?
C1A Pt1A Br1A 92.7(2) . . ?
N1A Pt1A Br1A 172.6(2) . . ?
N2A Pt1A Br1A 90.5(2) . . ?
C7A N1A C8A 119.5(8) . . ?
C7A N1A Pt1A 115.2(6) . . ?
C8A N1A Pt1A 125.2(6) . . ?
C10A N2A C12A 109.6(7) . . ?
C10A N2A C11A 106.4(7) . . ?
C12A N2A C11A 107.3(8) . . ?
C10A N2A Pt1A 113.1(6) . . ?
C12A N2A Pt1A 107.6(5) . . ?
C11A N2A Pt1A 112.7(5) . . ?
C2A C1A C6A 116.3(9) . . ?
C2A C1A Pt1A 131.3(7) . . ?
C6A C1A Pt1A 112.4(6) . . ?
C1A C2A C3A 120.5(9) . . ?
C1A C2A H2A 119.7 . . ?
C3A C2A H2A 119.7 . . ?
F1A C3A C4A 119.9(9) . . ?
F1A C3A C2A 117.2(9) . . ?
C4A C3A C2A 122.8(9) . . ?
C3A C4A C5A 118.9(9) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A C6A 118.6(9) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A H5A 120.7 . . ?
C5A C6A C1A 122.7(9) . . ?
C5A C6A C7A 123.5(9) . . ?
C1A C6A C7A 113.4(8) . . ?
N1A C7A C6A 117.7(8) . . ?
N1A C7A H7A 121.1 . . ?
C6A C7A H7A 121.1 . . ?
N1A C8A C9A 112.4(8) . . ?
N1A C8A H8AA 109.1 . . ?
C9A C8A H8AA 109.1 . . ?
N1A C8A H8AB 109.1 . . ?
C9A C8A H8AB 109.1 . . ?
H8AA C8A H8AB 107.9 . . ?
C8A C9A C10A 113.8(8) . . ?
C8A C9A H9AA 108.8 . . ?
C10A C9A H9AA 108.8 . . ?
C8A C9A H9AB 108.8 . . ?
C10A C9A H9AB 108.8 . . ?
H9AA C9A H9AB 107.7 . . ?
N2A C10A C9A 115.6(7) . . ?
N2A C10A H10E 108.4 . . ?
C9A C10A H10E 108.4 . . ?
N2A C10A H10F 108.4 . . ?
C9A C10A H10F 108.4 . . ?
H10E C10A H10F 107.4 . . ?
N2A C11A H11G 109.5 . . ?
N2A C11A H11H 109.5 . . ?
H11G C11A H11H 109.5 . . ?
N2A C11A H11I 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
N2A C12A H12G 109.5 . . ?
N2A C12A H12H 109.5 . . ?
H12G C12A H12H 109.5 . . ?
N2A C12A H12I 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 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
C6C C1C C2C C3C 1.6(11) . . . . ?
Pt1C C1C C2C C3C -175.2(6) . . . . ?
C1C C2C C3C F1C 178.4(7) . . . . ?
C1C C2C C3C C4C 1.0(13) . . . . ?
F1C C3C C4C C5C -179.3(7) . . . . ?
C2C C3C C4C C5C -1.8(13) . . . . ?
C3C C4C C5C C6C 0.0(12) . . . . ?
C4C C5C C6C C1C 2.6(13) . . . . ?
C4C C5C C6C C7C -175.6(8) . . . . ?
C2C C1C C6C C5C -3.4(12) . . . . ?
Pt1C C1C C6C C5C 174.0(6) . . . . ?
C2C C1C C6C C7C 175.1(7) . . . . ?
Pt1C C1C C6C C7C -7.6(9) . . . . ?
C8C N1C C7C C6C -173.7(7) . . . . ?
Pt1C N1C C7C C6C 6.6(10) . . . . ?
C5C C6C C7C N1C 179.2(8) . . . . ?
C1C C6C C7C N1C 0.8(11) . . . . ?
C7C N1C C8C C9C -141.3(8) . . . . ?
Pt1C N1C C8C C9C 38.4(9) . . . . ?
N1C C8C C9C C10C -70.1(9) . . . . ?
C12C N2C C10C C9C -172.1(7) . . . . ?
C11C N2C C10C C9C 72.4(9) . . . . ?
Pt1C N2C C10C C9C -46.3(9) . . . . ?
C8C C9C C10C N2C 78.5(9) . . . . ?
C6B C1B C2B C3B -1.8(13) . . . . ?
Pt1B C1B C2B C3B 177.1(7) . . . . ?
C1B C2B C3B F1B 179.8(8) . . . . ?
C1B C2B C3B C4B -2.8(16) . . . . ?
F1B C3B C4B C5B -178.1(9) . . . . ?
C2B C3B C4B C5B 4.6(17) . . . . ?
C3B C4B C5B C6B -1.7(15) . . . . ?
C4B C5B C6B C1B -2.8(15) . . . . ?
C4B C5B C6B C7B 174.8(9) . . . . ?
C2B C1B C6B C5B 4.6(14) . . . . ?
Pt1B C1B C6B C5B -174.5(8) . . . . ?
C2B C1B C6B C7B -173.2(8) . . . . ?
Pt1B C1B C6B C7B 7.7(10) . . . . ?
C8B N1B C7B C6B 177.4(8) . . . . ?
Pt1B N1B C7B C6B -6.7(10) . . . . ?
C5B C6B C7B N1B -178.6(9) . . . . ?
C1B C6B C7B N1B -0.8(12) . . . . ?
C7B N1B C8B C9B 149.5(9) . . . . ?
Pt1B N1B C8B C9B -25.9(12) . . . . ?
N1B C8B C9B C10B 65.2(13) . . . . ?
C8B C9B C10B N2B -81.8(13) . . . . ?
C11B N2B C10B C9B 167.5(9) . . . . ?
C12B N2B C10B C9B -76.6(12) . . . . ?
Pt1B N2B C10B C9B 47.4(11) . . . . ?
C6A C1A C2A C3A 1.9(12) . . . . ?
Pt1A C1A C2A C3A -178.0(6) . . . . ?
C1A C2A C3A F1A -179.5(7) . . . . ?
C1A C2A C3A C4A -2.2(13) . . . . ?
F1A C3A C4A C5A 178.5(8) . . . . ?
C2A C3A C4A C5A 1.3(14) . . . . ?
C3A C4A C5A C6A -0.3(13) . . . . ?
C4A C5A C6A C1A 0.2(13) . . . . ?
C4A C5A C6A C7A 173.7(8) . . . . ?
C2A C1A C6A C5A -1.0(12) . . . . ?
Pt1A C1A C6A C5A 179.0(6) . . . . ?
C2A C1A C6A C7A -175.1(7) . . . . ?
Pt1A C1A C6A C7A 4.9(9) . . . . ?
C8A N1A C7A C6A 173.1(7) . . . . ?
Pt1A N1A C7A C6A -4.4(10) . . . . ?
C5A C6A C7A N1A -174.4(8) . . . . ?
C1A C6A C7A N1A -0.4(11) . . . . ?
C7A N1A C8A C9A 148.3(8) . . . . ?
Pt1A N1A C8A C9A -34.6(10) . . . . ?
N1A C8A C9A C10A 68.0(10) . . . . ?
C12A N2A C10A C9A -71.8(10) . . . . ?
C11A N2A C10A C9A 172.4(8) . . . . ?
Pt1A N2A C10A C9A 48.2(9) . . . . ?
C8A C9A C10A N2A -80.2(10) . . . . ?

_refine_diff_density_max         3.091
_refine_diff_density_min         -3.050
_refine_diff_density_rms         0.383

####################################################################### 
# 
# 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_mo_IAJWB61_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1856037'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H19 Br2 F N2 Pt'
_chemical_formula_sum            'C13 H19 Br2 F N2 Pt'
_chemical_formula_weight         577.21

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'
Br Br -0.2901 2.4595 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   8.0750(3)
_cell_length_b                   8.1606(3)
_cell_length_c                   23.9013(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.3600(10)
_cell_angle_gamma                90
_cell_volume                     1558.28(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.53

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    14.131
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5272
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50737
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.549
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4732
_reflns_number_gt                4325
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+4.1754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4732
_refine_ls_number_parameters     175
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0458
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.74911(2) 0.40199(2) 0.36061(2) 0.01067(3) Uani 1 1 d . U . . .
Br1 Br 0.50111(3) 0.23269(4) 0.36520(2) 0.02025(6) Uani 1 1 d . U . . .
Br2 Br 0.98371(4) 0.59579(3) 0.36071(2) 0.01774(6) Uani 1 1 d . . . . .
F1 F 0.3057(3) 0.8953(2) 0.36675(11) 0.0351(5) Uani 1 1 d . . . . .
N1 N 0.8267(3) 0.3598(3) 0.44894(11) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.8876(3) 0.1851(3) 0.33136(12) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.6245(3) 0.5827(3) 0.39329(12) 0.0143(5) Uani 1 1 d . . . . .
C2 C 0.5063(4) 0.6881(4) 0.36440(14) 0.0192(6) Uani 1 1 d . . . . .
H2 H 0.4808 0.6842 0.3244 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4267(4) 0.7986(4) 0.39538(16) 0.0238(7) Uani 1 1 d . . . . .
C4 C 0.4608(4) 0.8135(4) 0.45299(17) 0.0285(8) Uani 1 1 d . . . . .
H4 H 0.4062 0.8942 0.4724 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5769(4) 0.7081(4) 0.48223(14) 0.0250(7) Uani 1 1 d . . . . .
H5 H 0.6017 0.7146 0.5223 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6578(4) 0.5917(4) 0.45266(13) 0.0175(5) Uani 1 1 d . . . . .
C7 C 0.7688(4) 0.4683(4) 0.48049(12) 0.0195(6) Uani 1 1 d . . . . .
H7 H 0.7982 0.4669 0.5204 0.023 Uiso 1 1 calc R U . . .
C8 C 0.9294(4) 0.2249(4) 0.47365(14) 0.0250(7) Uani 1 1 d . . . . .
H8A H 0.8563 0.1364 0.4844 0.030 Uiso 1 1 calc R U . . .
H8B H 1.0011 0.2630 0.5084 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0391(4) 0.1581(4) 0.43226(16) 0.0269(7) Uani 1 1 d . . . . .
H9A H 1.1193 0.0784 0.4522 0.032 Uiso 1 1 calc R U . . .
H9B H 1.1045 0.2494 0.4192 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9403(4) 0.0746(4) 0.38093(17) 0.0277(7) Uani 1 1 d . . . . .
H10A H 1.0094 -0.0151 0.3687 0.033 Uiso 1 1 calc R U . . .
H10B H 0.8390 0.0243 0.3925 0.033 Uiso 1 1 calc R U . . .
C11 C 1.0377(4) 0.2312(5) 0.30601(16) 0.0286(7) Uani 1 1 d . . . . .
H11A H 1.0905 0.1322 0.2935 0.043 Uiso 1 1 calc R U . . .
H11B H 1.1172 0.2887 0.3342 0.043 Uiso 1 1 calc R U . . .
H11C H 1.0048 0.3033 0.2735 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7818(5) 0.0831(5) 0.28845(18) 0.0351(9) Uani 1 1 d . . . . .
H12A H 0.7444 0.1495 0.2548 0.053 Uiso 1 1 calc R U . . .
H12B H 0.6841 0.0430 0.3043 0.053 Uiso 1 1 calc R U . . .
H12C H 0.8472 -0.0102 0.2780 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6614(3) 0.4661(4) 0.27480(11) 0.0149(5) Uani 1 1 d . U . . .
H13A H 0.7363 0.4193 0.2502 0.022 Uiso 1 1 calc R U . . .
H13B H 0.6596 0.5857 0.2709 0.022 Uiso 1 1 calc R U . . .
H13C H 0.5481 0.4228 0.2639 0.022 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 C1 2.007(3) . ?
Pt1 C13 2.135(3) . ?
Pt1 N1 2.141(2) . ?
Pt1 N2 2.258(3) . ?
Pt1 Br1 2.4485(3) . ?
Pt1 Br2 2.4675(3) . ?
F1 C3 1.361(4) . ?
N1 C7 1.294(4) . ?
N1 C8 1.451(4) . ?
N2 C11 1.481(4) . ?
N2 C12 1.490(4) . ?
N2 C10 1.501(5) . ?
C1 C2 1.391(4) . ?
C1 C6 1.407(4) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(5) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.445(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.522(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
C1 Pt1 C13 94.51(11) . . ?
C1 Pt1 N1 79.97(11) . . ?
C13 Pt1 N1 174.40(10) . . ?
C1 Pt1 N2 174.59(11) . . ?
C13 Pt1 N2 90.27(10) . . ?
N1 Pt1 N2 95.28(10) . . ?
C1 Pt1 Br1 86.43(8) . . ?
C13 Pt1 Br1 91.27(8) . . ?
N1 Pt1 Br1 89.37(7) . . ?
N2 Pt1 Br1 90.95(7) . . ?
C1 Pt1 Br2 87.53(8) . . ?
C13 Pt1 Br2 89.49(8) . . ?
N1 Pt1 Br2 89.29(7) . . ?
N2 Pt1 Br2 95.05(7) . . ?
Br1 Pt1 Br2 173.947(11) . . ?
C7 N1 C8 121.0(3) . . ?
C7 N1 Pt1 112.7(2) . . ?
C8 N1 Pt1 126.3(2) . . ?
C11 N2 C12 106.4(3) . . ?
C11 N2 C10 108.7(3) . . ?
C12 N2 C10 106.0(3) . . ?
C11 N2 Pt1 113.5(2) . . ?
C12 N2 Pt1 113.00(19) . . ?
C10 N2 Pt1 108.9(2) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 Pt1 127.4(2) . . ?
C6 C1 Pt1 113.4(2) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
F1 C3 C4 118.6(3) . . ?
F1 C3 C2 117.7(3) . . ?
C4 C3 C2 123.7(3) . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C7 122.9(3) . . ?
C1 C6 C7 116.3(3) . . ?
N1 C7 C6 117.5(3) . . ?
N1 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
N1 C8 C9 111.1(3) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 113.4(3) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N2 C10 C9 115.0(3) . . ?
N2 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Pt1 C13 H13A 109.5 . . ?
Pt1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Pt1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         1.402
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.180

