# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_IAJSB73_0m
_database_code_depnum_ccdc_archive 'CCDC 1051232'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Br F N2 Pt'
_chemical_formula_sum            'C18 H20 Br F N2 Pt'
_chemical_formula_weight         558.36

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                   10.1118(10)
_cell_length_b                   28.201(3)
_cell_length_c                   15.4709(13)
_cell_angle_alpha                90
_cell_angle_beta                 127.177(5)
_cell_angle_gamma                90
_cell_volume                     3515.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    10.266
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4864
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_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            52682
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8740
_reflns_number_gt                7250
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_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)+24.2538P]
 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         8740
_refine_ls_number_parameters     421
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Pt1 Pt -0.03019(2) 0.40321(2) 0.77641(2) 0.01191(5) Uani 1 1 d . . . . .
Br1 Br -0.07696(7) 0.45381(2) 0.88315(5) 0.02011(12) Uani 1 1 d . . . . .
F1 F 0.3633(4) 0.36610(13) 0.6600(3) 0.0268(8) Uani 1 1 d . . . . .
N1 N -0.2354(6) 0.43660(16) 0.6228(4) 0.0154(10) Uani 1 1 d . . . . .
N2 N 0.0016(5) 0.36735(16) 0.6786(4) 0.0140(9) Uani 1 1 d . . . . .
C1 C 0.1121(7) 0.35784(18) 0.8974(4) 0.0130(11) Uani 1 1 d . . . . .
C2 C 0.0411(7) 0.3378(2) 0.9441(5) 0.0175(12) Uani 1 1 d . . . . .
H2 H -0.0556 0.3515 0.9273 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1058(7) 0.2991(2) 1.0134(5) 0.0189(12) Uani 1 1 d . . . . .
C4 C 0.2542(7) 0.2799(2) 1.0417(5) 0.0209(12) Uani 1 1 d . . . . .
H4 H 0.2992 0.2533 1.0863 0.025 Uiso 1 1 calc R U . . .
C5 C 0.3346(7) 0.3000(2) 1.0040(4) 0.0174(12) Uani 1 1 d . . . . .
H5 H 0.4369 0.2880 1.0273 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2653(7) 0.33854(18) 0.9307(4) 0.0137(11) Uani 1 1 d . . . . .
C7 C 0.3655(7) 0.35573(18) 0.8958(4) 0.0136(11) Uani 1 1 d . . . . .
C8 C 0.5347(7) 0.3646(2) 0.9761(5) 0.0196(12) Uani 1 1 d . . . . .
H8 H 0.5763 0.3634 1.0486 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6416(7) 0.3752(2) 0.9514(5) 0.0246(14) Uani 1 1 d . . . . .
H9 H 0.7521 0.3823 1.0068 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5852(7) 0.3753(2) 0.8444(5) 0.0230(13) Uani 1 1 d . . . . .
H10 H 0.6568 0.3814 0.8269 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4200(7) 0.3662(2) 0.7654(5) 0.0195(12) Uani 1 1 d . . . . .
C12 C 0.3051(7) 0.35817(18) 0.7866(5) 0.0156(11) Uani 1 1 d . . . . .
C13 C 0.1311(7) 0.35305(18) 0.6899(5) 0.0157(11) Uani 1 1 d . . . . .
H13 H 0.1137 0.3377 0.6305 0.019 Uiso 1 1 calc R U . . .
C14 C -0.1593(6) 0.3653(2) 0.5694(4) 0.0167(12) Uani 1 1 d . . . . .
H14 H -0.2366 0.3453 0.5702 0.020 Uiso 1 1 calc R U . . .
H14A H -0.1448 0.3524 0.5176 0.020 Uiso 1 1 calc R U . . .
C15 C -0.2245(7) 0.4155(2) 0.5388(4) 0.0193(12) Uani 1 1 d . . . . .
H15A H -0.1512 0.4345 0.5321 0.023 Uiso 1 1 calc R U . . .
H15B H -0.3336 0.4155 0.4691 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0198(8) 0.2775(2) 1.0567(5) 0.0280(14) Uani 1 1 d . . . . .
H16A H -0.0500 0.3008 1.0558 0.042 Uiso 1 1 calc R U . . .
H16B H 0.1014 0.2668 1.1297 0.042 Uiso 1 1 calc R U . . .
H16C H -0.0467 0.2511 1.0120 0.042 Uiso 1 1 calc R U . . .
C17 C -0.2365(8) 0.4887(2) 0.6153(5) 0.0253(14) Uani 1 1 d . . . . .
H17A H -0.3304 0.4986 0.5445 0.038 Uiso 1 1 calc R U . . .
H17B H -0.1362 0.4991 0.6273 0.038 Uiso 1 1 calc R U . . .
H17C H -0.2435 0.5024 0.6692 0.038 Uiso 1 1 calc R U . . .
C18 C -0.3883(7) 0.4210(2) 0.6064(5) 0.0217(13) Uani 1 1 d . . . . .
H18A H -0.3914 0.4340 0.6625 0.033 Uiso 1 1 calc R U . . .
H18B H -0.3898 0.3870 0.6091 0.033 Uiso 1 1 calc R U . . .
H18C H -0.4832 0.4318 0.5370 0.033 Uiso 1 1 calc R U . . .
Pt1A Pt 0.68553(2) 0.40872(2) 0.27712(2) 0.01242(5) Uani 1 1 d . U . . .
Br1A Br 0.98542(6) 0.41394(2) 0.41679(5) 0.01773(11) Uani 1 1 d . U . . .
F1A F 0.1233(5) 0.40549(15) 0.2231(4) 0.0411(10) Uani 1 1 d . . . . .
N1A N 0.4394(5) 0.41107(16) 0.1694(4) 0.0152(9) Uani 1 1 d . . . . .
N2A N 0.6629(6) 0.48384(16) 0.2349(4) 0.0198(11) Uani 1 1 d . . . . .
C1A C 0.6871(6) 0.33809(18) 0.2839(4) 0.0135(11) Uani 1 1 d . . . . .
C2A C 0.7906(7) 0.31521(19) 0.2639(4) 0.0147(11) Uani 1 1 d . . . . .
H3A H 0.8603 0.3338 0.2575 0.018 Uiso 1 1 calc R U . . .
C3A C 0.7937(7) 0.2665(2) 0.2534(5) 0.0178(12) Uani 1 1 d . . . . .
C4A C 0.6943(7) 0.23848(19) 0.2665(5) 0.0203(13) Uani 1 1 d . . . . .
H4A H 0.6939 0.2057 0.2595 0.024 Uiso 1 1 calc R U . . .
C5A C 0.5958(7) 0.2594(2) 0.2900(5) 0.0190(12) Uani 1 1 d . . . . .
H5A H 0.5332 0.2402 0.3017 0.023 Uiso 1 1 calc R U . . .
C6A C 0.5874(6) 0.30896(19) 0.2967(4) 0.0149(11) Uani 1 1 d . . . . .
C7A C 0.4719(7) 0.3272(2) 0.3187(5) 0.0172(12) Uani 1 1 d . . . . .
C8A C 0.4748(8) 0.3039(2) 0.4004(5) 0.0214(13) Uani 1 1 d . . . . .
H8A H 0.5520 0.2799 0.4398 0.026 Uiso 1 1 calc R U . . .
C9A C 0.3661(9) 0.3157(2) 0.4239(6) 0.0317(16) Uani 1 1 d . . . . .
H9A H 0.3742 0.3005 0.4803 0.038 Uiso 1 1 calc R U . . .
C10A C 0.2473(8) 0.3496(2) 0.3639(6) 0.0327(17) Uani 1 1 d . . . . .
H10A H 0.1719 0.3573 0.3774 0.039 Uiso 1 1 calc R U . . .
C11A C 0.2425(8) 0.3721(2) 0.2831(6) 0.0269(14) Uani 1 1 d . . . . .
C12A C 0.3530(7) 0.3630(2) 0.2589(5) 0.0187(12) Uani 1 1 d . . . . .
C13A C 0.3279(7) 0.3930(2) 0.1727(5) 0.0185(12) Uani 1 1 d . . . . .
H13A H 0.2186 0.3995 0.1144 0.022 Uiso 1 1 calc R U . . .
C14A C 0.3922(8) 0.4491(2) 0.0888(5) 0.0215(13) Uani 1 1 d . . . . .
H14C H 0.2730 0.4538 0.0416 0.026 Uiso 1 1 calc R U . . .
H14D H 0.4277 0.4411 0.0448 0.026 Uiso 1 1 calc R U . . .
C15A C 0.4803(8) 0.4933(2) 0.1553(5) 0.0250(14) Uani 1 1 d . . . . .
H15C H 0.4614 0.5191 0.1076 0.030 Uiso 1 1 calc R U . . .
H15D H 0.4363 0.5025 0.1938 0.030 Uiso 1 1 calc R U . . .
C16A C 0.9034(8) 0.2451(2) 0.2278(5) 0.0264(14) Uani 1 1 d . . . . .
H16D H 0.9168 0.2118 0.2439 0.040 Uiso 1 1 calc R U . . .
H16E H 1.0101 0.2603 0.2711 0.040 Uiso 1 1 calc R U . . .
H16F H 0.8533 0.2496 0.1524 0.040 Uiso 1 1 calc R U . . .
C17A C 0.7434(8) 0.4908(3) 0.1812(6) 0.0344(17) Uani 1 1 d . . . . .
H17D H 0.7338 0.5235 0.1606 0.052 Uiso 1 1 calc R U . . .
H17E H 0.6898 0.4712 0.1177 0.052 Uiso 1 1 calc R U . . .
H17F H 0.8585 0.4823 0.2305 0.052 Uiso 1 1 calc R U . . .
C18A C 0.7392(9) 0.5168(2) 0.3278(5) 0.0331(17) Uani 1 1 d . . . . .
H18D H 0.8559 0.5104 0.3782 0.050 Uiso 1 1 calc R U . . .
H18E H 0.6882 0.5127 0.3632 0.050 Uiso 1 1 calc R U . . .
H18F H 0.7232 0.5489 0.3022 0.050 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 1.989(5) . ?
Pt1 N2 2.001(5) . ?
Pt1 N1 2.209(5) . ?
Pt1 Br1 2.4352(6) . ?
F1 C11 1.362(7) . ?
N1 C17 1.474(7) . ?
N1 C18 1.474(7) . ?
N1 C15 1.494(7) . ?
N2 C13 1.278(7) . ?
N2 C14 1.478(7) . ?
C1 C2 1.408(7) . ?
C1 C6 1.413(7) . ?
C2 C3 1.387(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(8) . ?
C3 C16 1.509(8) . ?
C4 C5 1.378(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.488(7) . ?
C7 C8 1.402(8) . ?
C7 C12 1.408(8) . ?
C8 C9 1.380(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(8) . ?
C12 C13 1.474(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.511(8) . ?
C14 H14 0.9700 . ?
C14 H14A 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Pt1A N1A 1.991(4) . ?
Pt1A C1A 1.994(5) . ?
Pt1A N2A 2.188(5) . ?
Pt1A Br1A 2.4428(6) . ?
F1A C11A 1.360(7) . ?
N1A C13A 1.266(7) . ?
N1A C14A 1.488(7) . ?
N2A C18A 1.479(7) . ?
N2A C17A 1.486(8) . ?
N2A C15A 1.499(8) . ?
C1A C6A 1.404(7) . ?
C1A C2A 1.413(7) . ?
C2A C3A 1.387(8) . ?
C2A H3A 0.9300 . ?
C3A C4A 1.385(8) . ?
C3A C16A 1.511(8) . ?
C4A C5A 1.383(8) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.407(8) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.493(8) . ?
C7A C12A 1.406(8) . ?
C7A C8A 1.408(8) . ?
C8A C9A 1.391(8) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.369(10) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.376(10) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.401(8) . ?
C12A C13A 1.466(8) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.514(8) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 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
C1 Pt1 N2 91.8(2) . . ?
C1 Pt1 N1 164.07(19) . . ?
N2 Pt1 N1 83.00(18) . . ?
C1 Pt1 Br1 93.76(15) . . ?
N2 Pt1 Br1 174.12(13) . . ?
N1 Pt1 Br1 92.20(12) . . ?
C17 N1 C18 109.1(4) . . ?
C17 N1 C15 109.2(4) . . ?
C18 N1 C15 110.6(4) . . ?
C17 N1 Pt1 117.9(4) . . ?
C18 N1 Pt1 105.3(3) . . ?
C15 N1 Pt1 104.5(3) . . ?
C13 N2 C14 118.3(5) . . ?
C13 N2 Pt1 132.6(4) . . ?
C14 N2 Pt1 108.3(3) . . ?
C2 C1 C6 116.4(5) . . ?
C2 C1 Pt1 116.0(4) . . ?
C6 C1 Pt1 127.0(4) . . ?
C3 C2 C1 124.4(5) . . ?
C3 C2 H2 117.8 . . ?
C1 C2 H2 117.8 . . ?
C2 C3 C4 117.6(5) . . ?
C2 C3 C16 122.1(5) . . ?
C4 C3 C16 120.2(5) . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C7 115.2(5) . . ?
C1 C6 C7 125.4(5) . . ?
C8 C7 C12 117.8(5) . . ?
C8 C7 C6 118.1(5) . . ?
C12 C7 C6 123.6(5) . . ?
C9 C8 C7 122.3(6) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 120.3(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 117.7(5) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
F1 C11 C10 118.2(5) . . ?
F1 C11 C12 118.1(5) . . ?
C10 C11 C12 123.7(6) . . ?
C11 C12 C7 117.9(5) . . ?
C11 C12 C13 115.2(5) . . ?
C7 C12 C13 126.8(5) . . ?
N2 C13 C12 127.1(5) . . ?
N2 C13 H13 116.5 . . ?
C12 C13 H13 116.5 . . ?
N2 C14 C15 107.0(4) . . ?
N2 C14 H14 110.3 . . ?
C15 C14 H14 110.3 . . ?
N2 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
H14 C14 H14A 108.6 . . ?
N1 C15 C14 110.3(4) . . ?
N1 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1A Pt1A C1A 92.5(2) . . ?
N1A Pt1A N2A 82.28(18) . . ?
C1A Pt1A N2A 168.2(2) . . ?
N1A Pt1A Br1A 173.84(13) . . ?
C1A Pt1A Br1A 92.72(15) . . ?
N2A Pt1A Br1A 93.19(13) . . ?
C13A N1A C14A 118.7(5) . . ?
C13A N1A Pt1A 130.3(4) . . ?
C14A N1A Pt1A 109.3(3) . . ?
C18A N2A C17A 108.6(5) . . ?
C18A N2A C15A 110.3(5) . . ?
C17A N2A C15A 109.6(5) . . ?
C18A N2A Pt1A 114.9(4) . . ?
C17A N2A Pt1A 107.6(4) . . ?
C15A N2A Pt1A 105.7(3) . . ?
C6A C1A C2A 116.9(5) . . ?
C6A C1A Pt1A 127.5(4) . . ?
C2A C1A Pt1A 115.4(4) . . ?
C3A C2A C1A 123.4(5) . . ?
C3A C2A H3A 118.3 . . ?
C1A C2A H3A 118.3 . . ?
C4A C3A C2A 118.6(5) . . ?
C4A C3A C16A 121.5(5) . . ?
C2A C3A C16A 119.9(5) . . ?
C5A C4A C3A 119.7(5) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C4A C5A C6A 121.9(5) . . ?
C4A C5A H5A 119.0 . . ?
C6A C5A H5A 119.0 . . ?
C1A C6A C5A 119.4(5) . . ?
C1A C6A C7A 123.9(5) . . ?
C5A C6A C7A 116.7(5) . . ?
C12A C7A C8A 118.2(5) . . ?
C12A C7A C6A 124.9(5) . . ?
C8A C7A C6A 116.7(5) . . ?
C9A C8A C7A 122.1(6) . . ?
C9A C8A H8A 118.9 . . ?
C7A C8A H8A 118.9 . . ?
C10A C9A C8A 119.8(6) . . ?
C10A C9A H9A 120.1 . . ?
C8A C9A H9A 120.1 . . ?
C9A C10A C11A 118.3(6) . . ?
C9A C10A H10A 120.9 . . ?
C11A C10A H10A 120.9 . . ?
F1A C11A C10A 118.0(6) . . ?
F1A C11A C12A 117.7(6) . . ?
C10A C11A C12A 124.3(6) . . ?
C11A C12A C7A 117.2(6) . . ?
C11A C12A C13A 114.2(5) . . ?
C7A C12A C13A 128.5(5) . . ?
N1A C13A C12A 126.9(5) . . ?
N1A C13A H13A 116.6 . . ?
C12A C13A H13A 116.6 . . ?
N1A C14A C15A 105.4(5) . . ?
N1A C14A H14C 110.7 . . ?
C15A C14A H14C 110.7 . . ?
N1A C14A H14D 110.7 . . ?
C15A C14A H14D 110.7 . . ?
H14C C14A H14D 108.8 . . ?
N2A C15A C14A 109.8(5) . . ?
N2A C15A H15C 109.7 . . ?
C14A C15A H15C 109.7 . . ?
N2A C15A H15D 109.7 . . ?
C14A C15A H15D 109.7 . . ?
H15C C15A H15D 108.2 . . ?
C3A C16A H16D 109.5 . . ?
C3A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C3A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N2A C17A H17D 109.5 . . ?
N2A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N2A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N2A C18A H18D 109.5 . . ?
N2A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N2A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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
C6 C1 C2 C3 -4.5(8) . . . . ?
Pt1 C1 C2 C3 166.7(5) . . . . ?
C1 C2 C3 C4 2.5(9) . . . . ?
C1 C2 C3 C16 -176.8(6) . . . . ?
C2 C3 C4 C5 1.9(9) . . . . ?
C16 C3 C4 C5 -178.8(6) . . . . ?
C3 C4 C5 C6 -4.0(9) . . . . ?
C4 C5 C6 C1 1.8(8) . . . . ?
C4 C5 C6 C7 -178.8(5) . . . . ?
C2 C1 C6 C5 2.3(8) . . . . ?
Pt1 C1 C6 C5 -167.8(4) . . . . ?
C2 C1 C6 C7 -177.0(5) . . . . ?
Pt1 C1 C6 C7 12.9(8) . . . . ?
C5 C6 C7 C8 -49.2(7) . . . . ?
C1 C6 C7 C8 130.1(6) . . . . ?
C5 C6 C7 C12 122.9(6) . . . . ?
C1 C6 C7 C12 -57.7(8) . . . . ?
C12 C7 C8 C9 -0.5(8) . . . . ?
C6 C7 C8 C9 172.2(5) . . . . ?
C7 C8 C9 C10 -2.9(9) . . . . ?
C8 C9 C10 C11 2.1(9) . . . . ?
C9 C10 C11 F1 -179.9(5) . . . . ?
C9 C10 C11 C12 2.0(9) . . . . ?
F1 C11 C12 C7 176.7(5) . . . . ?
C10 C11 C12 C7 -5.2(8) . . . . ?
F1 C11 C12 C13 -3.2(7) . . . . ?
C10 C11 C12 C13 175.0(5) . . . . ?
C8 C7 C12 C11 4.3(8) . . . . ?
C6 C7 C12 C11 -167.9(5) . . . . ?
C8 C7 C12 C13 -175.9(5) . . . . ?
C6 C7 C12 C13 11.9(9) . . . . ?
C14 N2 C13 C12 170.6(5) . . . . ?
Pt1 N2 C13 C12 2.3(9) . . . . ?
C11 C12 C13 N2 -144.2(6) . . . . ?
C7 C12 C13 N2 35.9(9) . . . . ?
C13 N2 C14 C15 -119.6(5) . . . . ?
Pt1 N2 C14 C15 51.3(5) . . . . ?
C17 N1 C15 C14 158.7(5) . . . . ?
C18 N1 C15 C14 -81.1(5) . . . . ?
Pt1 N1 C15 C14 31.7(5) . . . . ?
N2 C14 C15 N1 -55.9(6) . . . . ?
C6A C1A C2A C3A 2.0(8) . . . . ?
Pt1A C1A C2A C3A -172.6(4) . . . . ?
C1A C2A C3A C4A -2.2(9) . . . . ?
C1A C2A C3A C16A 177.7(5) . . . . ?
C2A C3A C4A C5A -0.3(9) . . . . ?
C16A C3A C4A C5A 179.9(6) . . . . ?
C3A C4A C5A C6A 2.7(9) . . . . ?
C2A C1A C6A C5A 0.5(8) . . . . ?
Pt1A C1A C6A C5A 174.4(4) . . . . ?
C2A C1A C6A C7A 179.6(5) . . . . ?
Pt1A C1A C6A C7A -6.4(8) . . . . ?
C4A C5A C6A C1A -2.8(9) . . . . ?
C4A C5A C6A C7A 177.9(5) . . . . ?
C1A C6A C7A C12A 50.6(8) . . . . ?
C5A C6A C7A C12A -130.2(6) . . . . ?
C1A C6A C7A C8A -134.7(6) . . . . ?
C5A C6A C7A C8A 44.5(7) . . . . ?
C12A C7A C8A C9A -0.9(9) . . . . ?
C6A C7A C8A C9A -176.0(5) . . . . ?
C7A C8A C9A C10A 2.6(10) . . . . ?
C8A C9A C10A C11A -1.7(10) . . . . ?
C9A C10A C11A F1A 179.4(6) . . . . ?
C9A C10A C11A C12A -1.0(10) . . . . ?
F1A C11A C12A C7A -177.8(5) . . . . ?
C10A C11A C12A C7A 2.7(9) . . . . ?
F1A C11A C12A C13A 2.4(8) . . . . ?
C10A C11A C12A C13A -177.2(6) . . . . ?
C8A C7A C12A C11A -1.6(8) . . . . ?
C6A C7A C12A C11A 173.0(5) . . . . ?
C8A C7A C12A C13A 178.2(5) . . . . ?
C6A C7A C12A C13A -7.2(9) . . . . ?
C14A N1A C13A C12A -166.2(5) . . . . ?
Pt1A N1A C13A C12A -2.6(9) . . . . ?
C11A C12A C13A N1A 140.9(6) . . . . ?
C7A C12A C13A N1A -38.9(9) . . . . ?
C13A N1A C14A C15A 114.3(6) . . . . ?
Pt1A N1A C14A C15A -52.5(5) . . . . ?
C18A N2A C15A C14A -156.1(5) . . . . ?
C17A N2A C15A C14A 84.3(6) . . . . ?
Pt1A N2A C15A C14A -31.4(6) . . . . ?
N1A C14A C15A N2A 55.2(6) . . . . ?

_refine_diff_density_max         1.058
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.224
####################################################################### 
# 
# 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_IAJSB71_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1051233'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H28 Br F N2 Pt, C H2 Cl2 '
_chemical_formula_sum            'C26 H30 Br Cl2 F N2 Pt'
_chemical_formula_weight         735.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   27.163(2)
_cell_length_b                   15.4717(11)
_cell_length_c                   13.4316(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.882(3)
_cell_angle_gamma                90
_cell_volume                     5308.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.32

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    7.018
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_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            75357
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6599
_reflns_number_gt                5462
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 We have eliminated all potential causes of this alert, but the minimum and maximum
 residual electron density still remains more negative and positive than normally expected,
 the names of the nearest atoms to this minimum and their distances from the minimum are :
 Highest peak    5.98  at  0.2381  0.3067  0.7992  [  0.88 A from PT1 ]
 Deepest hole   -1.68  at  0.0180  0.3749  0.8420  [  0.75 A from CL1 ]
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0173P)²+217.6773P]
 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         6599
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.27150(2) 0.70144(2) 0.33351(2) 0.01549(8) Uani 1 1 d . . . . .
Br1 Br 0.19595(3) 0.60566(5) 0.28566(6) 0.01998(16) Uani 1 1 d . . . . .
F1 F 0.27539(18) 0.6597(3) 0.0961(4) 0.0279(11) Uani 1 1 d . . . . .
N1 N 0.2392(2) 0.7923(4) 0.2124(5) 0.0173(12) Uani 1 1 d . . . . .
N2 N 0.3336(2) 0.7902(4) 0.3765(5) 0.0193(13) Uani 1 1 d . . . . .
C1 C 0.2236(3) 0.6433(5) 0.0494(6) 0.0209(16) Uani 1 1 d . . . . .
C2 C 0.2088(3) 0.5690(5) -0.0084(6) 0.0249(17) Uani 1 1 d . . . . .
H2 H 0.2339 0.5283 -0.0138 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1553(4) 0.5555(6) -0.0593(7) 0.0300(19) Uani 1 1 d . . . . .
H3 H 0.1437 0.5046 -0.1003 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1192(4) 0.6143(6) -0.0509(7) 0.0274(18) Uani 1 1 d . . . . .
H4 H 0.0830 0.6040 -0.0868 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1350(3) 0.6894(5) 0.0096(6) 0.0228(16) Uani 1 1 d . . . . .
C6 C 0.0950(3) 0.7498(5) 0.0243(6) 0.0192(15) Uani 1 1 d . . . . .
C7 C 0.0515(3) 0.7747(5) -0.0623(7) 0.0250(17) Uani 1 1 d . . . . .
H7 H 0.0478 0.7546 -0.1313 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0136(3) 0.8290(6) -0.0476(7) 0.0287(19) Uani 1 1 d . . . . .
H8 H -0.0156 0.8457 -0.1069 0.034 Uiso 1 1 calc R U . . .
C9 C 0.0179(3) 0.8586(6) 0.0514(8) 0.031(2) Uani 1 1 d . . . . .
C10 C 0.0606(3) 0.8326(6) 0.1382(7) 0.0284(18) Uani 1 1 d . . . . .
H10 H 0.0635 0.8513 0.2073 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0988(3) 0.7797(5) 0.1240(7) 0.0239(17) Uani 1 1 d . . . . .
H11 H 0.1282 0.7636 0.1836 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1883(3) 0.7046(5) 0.0608(6) 0.0186(14) Uani 1 1 d . . . . .
C13 C 0.2080(3) 0.7873(5) 0.1175(6) 0.0186(15) Uani 1 1 d . . . . .
H13 H 0.1964 0.8398 0.0801 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2631(3) 0.8764(5) 0.2507(6) 0.0210(16) Uani 1 1 d . . . . .
H14A H 0.2510 0.8986 0.3076 0.025 Uiso 1 1 calc R U . . .
H14B H 0.2542 0.9191 0.1924 0.025 Uiso 1 1 calc R U . . .
C15 C 0.3212(3) 0.8591(5) 0.2923(7) 0.0238(17) Uani 1 1 d . . . . .
H15A H 0.3329 0.8400 0.2336 0.029 Uiso 1 1 calc R U . . .
H15B H 0.3402 0.9129 0.3224 0.029 Uiso 1 1 calc R U . . .
C16 C -0.0239(4) 0.9169(7) 0.0685(9) 0.043(3) Uani 1 1 d . . . . .
H16A H -0.0439 0.9451 0.0016 0.065 Uiso 1 1 calc R U . . .
H16B H -0.0070 0.9609 0.1216 0.065 Uiso 1 1 calc R U . . .
H16C H -0.0475 0.8820 0.0933 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3382(4) 0.8324(6) 0.4802(6) 0.0278(18) Uani 1 1 d . . . . .
H17A H 0.3662 0.8758 0.4977 0.042 Uiso 1 1 calc R U . . .
H17B H 0.3465 0.7885 0.5361 0.042 Uiso 1 1 calc R U . . .
H17C H 0.3050 0.8604 0.4744 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3849(3) 0.7513(6) 0.3863(7) 0.0259(18) Uani 1 1 d . . . . .
H18A H 0.3827 0.7238 0.3192 0.039 Uiso 1 1 calc R U . . .
H18B H 0.3941 0.7078 0.4428 0.039 Uiso 1 1 calc R U . . .
H18C H 0.4118 0.7965 0.4034 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3075(3) 0.6198(5) 0.4515(6) 0.0168(14) Uani 1 1 d . . . . .
C20 C 0.3318(3) 0.5444(5) 0.4298(6) 0.0185(15) Uani 1 1 d . . . . .
H20 H 0.3292 0.5323 0.3589 0.022 Uiso 1 1 calc R U . . .
C21 C 0.3593(3) 0.4881(5) 0.5095(6) 0.0206(16) Uani 1 1 d . . . . .
H21 H 0.3757 0.4388 0.4922 0.025 Uiso 1 1 calc R U . . .
C22 C 0.3634(3) 0.5024(5) 0.6143(6) 0.0219(16) Uani 1 1 d . . . . .
C23 C 0.3391(3) 0.5748(6) 0.6364(6) 0.0239(17) Uani 1 1 d . . . . .
H23 H 0.3415 0.5860 0.7075 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3110(3) 0.6319(5) 0.5568(6) 0.0220(16) Uani 1 1 d . . . . .
H24 H 0.2938 0.6799 0.5746 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3945(4) 0.4411(6) 0.7010(7) 0.032(2) Uani 1 1 d . . . . .
H25A H 0.3738 0.3890 0.6996 0.048 Uiso 1 1 calc R U . . .
H25B H 0.4028 0.4696 0.7699 0.048 Uiso 1 1 calc R U . . .
H25C H 0.4271 0.4252 0.6893 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0138(2) 0.6211(5) 0.1057(7) 0.170(3) Uani 1 1 d . . . . .
Cl2 Cl 0.0436(2) 0.4634(4) 0.1684(6) 0.135(2) Uani 1 1 d . . . . .
C26 C 0.0460(7) 0.5712(13) 0.1495(19) 0.121(8) Uani 1 1 d . . . . .
H26A H 0.0638 0.5815 0.0974 0.145 Uiso 1 1 calc R U . . .
H26B H 0.0675 0.5982 0.2171 0.145 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 C19 2.002(7) . ?
Pt1 N2 2.099(6) . ?
Pt1 N1 2.103(6) . ?
Pt1 Br1 2.4338(8) . ?
F1 C1 1.356(9) . ?
N1 C13 1.271(9) . ?
N1 C14 1.467(10) . ?
N2 C18 1.482(10) . ?
N2 C17 1.504(10) . ?
N2 C15 1.506(10) . ?
C1 C2 1.368(11) . ?
C1 C12 1.394(11) . ?
C2 C3 1.396(13) . ?
C3 C4 1.369(12) . ?
C4 C5 1.400(12) . ?
C5 C12 1.396(11) . ?
C5 C6 1.495(11) . ?
C6 C11 1.388(11) . ?
C6 C7 1.401(11) . ?
C7 C8 1.392(12) . ?
C8 C9 1.373(13) . ?
C9 C10 1.396(12) . ?
C9 C16 1.527(12) . ?
C10 C11 1.384(11) . ?
C12 C13 1.493(11) . ?
C14 C15 1.510(11) . ?
C19 C24 1.399(10) . ?
C19 C20 1.418(10) . ?
C20 C21 1.384(11) . ?
C21 C22 1.392(11) . ?
C22 C23 1.383(12) . ?
C22 C25 1.516(11) . ?
C23 C24 1.397(11) . ?
Cl1 C26 1.713(18) . ?
Cl2 C26 1.69(2) . ?

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
C19 Pt1 N2 93.7(3) . . ?
C19 Pt1 N1 175.6(3) . . ?
N2 Pt1 N1 82.0(2) . . ?
C19 Pt1 Br1 88.0(2) . . ?
N2 Pt1 Br1 176.35(17) . . ?
N1 Pt1 Br1 96.32(17) . . ?
C13 N1 C14 118.0(7) . . ?
C13 N1 Pt1 134.1(6) . . ?
C14 N1 Pt1 107.7(5) . . ?
C18 N2 C17 108.3(6) . . ?
C18 N2 C15 108.5(6) . . ?
C17 N2 C15 108.4(6) . . ?
C18 N2 Pt1 113.7(5) . . ?
C17 N2 Pt1 110.2(5) . . ?
C15 N2 Pt1 107.6(5) . . ?
F1 C1 C2 118.6(7) . . ?
F1 C1 C12 117.7(7) . . ?
C2 C1 C12 123.6(8) . . ?
C1 C2 C3 117.4(8) . . ?
C4 C3 C2 121.0(8) . . ?
C3 C4 C5 121.0(8) . . ?
C12 C5 C4 119.1(7) . . ?
C12 C5 C6 120.6(7) . . ?
C4 C5 C6 120.2(8) . . ?
C11 C6 C7 118.4(7) . . ?
C11 C6 C5 121.0(7) . . ?
C7 C6 C5 120.5(7) . . ?
C8 C7 C6 120.2(8) . . ?
C9 C8 C7 121.0(8) . . ?
C8 C9 C10 119.0(8) . . ?
C8 C9 C16 121.3(9) . . ?
C10 C9 C16 119.6(9) . . ?
C11 C10 C9 120.3(8) . . ?
C10 C11 C6 121.0(8) . . ?
C1 C12 C5 118.0(7) . . ?
C1 C12 C13 120.0(7) . . ?
C5 C12 C13 121.8(7) . . ?
N1 C13 C12 124.3(7) . . ?
N1 C14 C15 104.8(6) . . ?
N2 C15 C14 110.0(6) . . ?
C24 C19 C20 116.2(7) . . ?
C24 C19 Pt1 124.2(6) . . ?
C20 C19 Pt1 119.5(5) . . ?
C21 C20 C19 121.7(7) . . ?
C20 C21 C22 121.2(7) . . ?
C23 C22 C21 117.8(7) . . ?
C23 C22 C25 121.6(8) . . ?
C21 C22 C25 120.6(8) . . ?
C22 C23 C24 121.6(7) . . ?
C23 C24 C19 121.4(7) . . ?
Cl2 C26 Cl1 114.6(11) . . ?

_refine_diff_density_max         5.981
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.228
####################################################################### 
# 
# 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_IAJSB111B_0m
_database_code_depnum_ccdc_archive 'CCDC 1051234'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H28 Br F N2 Pt'
_chemical_formula_sum            'C25 H28 Br F N2 Pt'
_chemical_formula_weight         650.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   26.7638(14)
_cell_length_b                   13.0691(7)
_cell_length_c                   15.8211(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.052(2)
_cell_angle_gamma                90
_cell_volume                     4928.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9481
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      32.03

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    7.336
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   Sadabs

_exptl_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            70645
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         32.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8610
_reflns_number_gt                6444
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_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)+(0.0199P)²+133.4632P]
 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         8610
_refine_ls_number_parameters     275
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.39106(2) 1.00688(2) 0.91754(2) 0.01984(6) Uani 1 1 d . U . . .
Br1 Br 0.42974(3) 1.08071(6) 0.81920(5) 0.03583(16) Uani 1 1 d . U . . .
N1 N 0.3603(2) 0.9529(4) 1.0045(3) 0.0206(9) Uani 1 1 d . . . . .
N2 N 0.4202(2) 1.1327(4) 1.0200(4) 0.0256(11) Uani 1 1 d . . . . .
F1 F 0.25407(16) 0.9541(3) 1.0275(3) 0.0337(9) Uani 1 1 d . . . . .
C1 C 0.3595(2) 0.8915(4) 0.8250(4) 0.0207(11) Uani 1 1 d . . . . .
C2 C 0.3134(3) 0.9072(5) 0.7357(4) 0.0252(12) Uani 1 1 d . . . . .
H2 H 0.2982 0.9741 0.7186 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2894(3) 0.8272(5) 0.6717(4) 0.0278(13) Uani 1 1 d . . . . .
H3 H 0.2577 0.8406 0.6125 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3105(3) 0.7284(6) 0.6923(5) 0.0349(16) Uani 1 1 d . . . . .
C5 C 0.2833(4) 0.6417(7) 0.6239(7) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.2575 0.6051 0.6417 0.087 Uiso 1 1 calc R U . . .
H5A H 0.3123 0.5945 0.6260 0.087 Uiso 1 1 calc R U . . .
H5B H 0.2624 0.6690 0.5595 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3567(3) 0.7122(5) 0.7812(5) 0.0347(15) Uani 1 1 d . . . . .
H6 H 0.3719 0.6454 0.7980 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3804(3) 0.7920(5) 0.8450(5) 0.0271(13) Uani 1 1 d . . . . .
H7 H 0.4120 0.7784 0.9042 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3438(2) 0.8625(4) 1.0076(4) 0.0217(11) Uani 1 1 d . . . . .
H8 H 0.3457 0.8152 0.9636 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3219(3) 0.8220(5) 1.0711(4) 0.0260(12) Uani 1 1 d . . . . .
C10 C 0.2768(3) 0.8681(5) 1.0780(5) 0.0304(14) Uani 1 1 d . . . . .
C11 C 0.2527(3) 0.8276(6) 1.1317(5) 0.0362(16) Uani 1 1 d . . . . .
H11 H 0.2220 0.8607 1.1352 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2746(3) 0.7374(6) 1.1802(5) 0.0396(17) Uani 1 1 d . . . . .
H12 H 0.2594 0.7086 1.2186 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3183(3) 0.6889(6) 1.1734(5) 0.0402(18) Uani 1 1 d . . . . .
H13 H 0.3320 0.6262 1.2061 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3432(3) 0.7297(5) 1.1193(5) 0.0297(14) Uani 1 1 d . . . . .
C15 C 0.3911(3) 0.6775(5) 1.1149(5) 0.0306(14) Uani 1 1 d . . . . .
C16 C 0.4403(3) 0.7280(5) 1.1304(5) 0.0284(13) Uani 1 1 d . . . . .
H16 H 0.4428 0.8000 1.1398 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4857(3) 0.6753(6) 1.1323(5) 0.0336(15) Uani 1 1 d . . . . .
H17 H 0.5187 0.7119 1.1432 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4838(3) 0.5709(6) 1.1188(6) 0.0447(19) Uani 1 1 d . . . . .
C20 C 0.4346(4) 0.5208(6) 1.1015(8) 0.062(3) Uani 1 1 d . . . . .
H20 H 0.4323 0.4490 1.0913 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3888(4) 0.5717(6) 1.0987(7) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.3554 0.5350 1.0856 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5349(4) 0.5141(7) 1.1258(8) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.5537 0.5553 1.0970 0.101 Uiso 1 1 calc R U . . .
H22A H 0.5232 0.4486 1.0923 0.101 Uiso 1 1 calc R U . . .
H22B H 0.5608 0.5016 1.1927 0.101 Uiso 1 1 calc R U . . .
C23 C 0.3624(3) 1.0312(5) 1.0740(4) 0.0261(12) Uani 1 1 d . . . . .
H23 H 0.3620 0.9977 1.1299 0.031 Uiso 1 1 calc R U . . .
H23A H 0.3293 1.0768 1.0446 0.031 Uiso 1 1 calc R U . . .
C24 C 0.4155(3) 1.0923(5) 1.1039(4) 0.0274(13) Uani 1 1 d . . . . .
H24 H 0.4156 1.1500 1.1446 0.033 Uiso 1 1 calc R U . . .
H24A H 0.4482 1.0483 1.1417 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3826(3) 1.2223(5) 0.9785(6) 0.0368(16) Uani 1 1 d . . . . .
H25 H 0.3438 1.2023 0.9608 0.055 Uiso 1 1 calc R U . . .
H25A H 0.3854 1.2458 0.9219 0.055 Uiso 1 1 calc R U . . .
H25B H 0.3939 1.2776 1.0253 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4788(3) 1.1654(6) 1.0507(5) 0.0340(15) Uani 1 1 d . . . . .
H26 H 0.4889 1.2183 1.0997 0.051 Uiso 1 1 calc R U . . .
H26A H 0.4825 1.1931 0.9962 0.051 Uiso 1 1 calc R U . . .
H26B H 0.5040 1.1066 1.0766 0.051 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 2.001(6) . ?
Pt1 N1 2.025(5) . ?
Pt1 N2 2.189(5) . ?
Pt1 Br1 2.4265(7) . ?
N1 C8 1.271(7) . ?
N1 C23 1.484(8) . ?
N2 C26 1.479(8) . ?
N2 C24 1.487(8) . ?
N2 C25 1.488(9) . ?
F1 C10 1.353(8) . ?
C1 C7 1.395(9) . ?
C1 C2 1.405(8) . ?
C2 C3 1.393(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(10) . ?
C3 H3 0.9500 . ?
C4 C6 1.403(10) . ?
C4 C5 1.506(10) . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.388(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.470(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(9) . ?
C9 C14 1.402(9) . ?
C10 C11 1.385(9) . ?
C11 C12 1.383(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.483(10) . ?
C15 C16 1.391(9) . ?
C15 C21 1.403(10) . ?
C16 C17 1.383(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(10) . ?
C17 H17 0.9500 . ?
C18 C20 1.383(12) . ?
C18 C22 1.515(12) . ?
C20 C21 1.377(13) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.506(9) . ?
C23 H23 0.9900 . ?
C23 H23A 0.9900 . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 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 93.9(2) . . ?
C1 Pt1 N2 176.0(2) . . ?
N1 Pt1 N2 82.9(2) . . ?
C1 Pt1 Br1 89.51(15) . . ?
N1 Pt1 Br1 176.55(14) . . ?
N2 Pt1 Br1 93.68(14) . . ?
C8 N1 C23 120.6(5) . . ?
C8 N1 Pt1 127.3(4) . . ?
C23 N1 Pt1 111.9(4) . . ?
C26 N2 C24 108.6(5) . . ?
C26 N2 C25 108.7(5) . . ?
C24 N2 C25 111.0(5) . . ?
C26 N2 Pt1 115.3(4) . . ?
C24 N2 Pt1 104.4(4) . . ?
C25 N2 Pt1 108.8(4) . . ?
C7 C1 C2 116.3(6) . . ?
C7 C1 Pt1 122.9(5) . . ?
C2 C1 Pt1 120.8(5) . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C6 117.0(6) . . ?
C3 C4 C5 121.3(7) . . ?
C6 C4 C5 121.6(7) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C7 C6 C4 121.3(7) . . ?
C7 C6 H6 119.4 . . ?
C4 C6 H6 119.4 . . ?
C6 C7 C1 122.1(6) . . ?
C6 C7 H7 119.0 . . ?
C1 C7 H7 119.0 . . ?
N1 C8 C9 127.9(6) . . ?
N1 C8 H8 116.0 . . ?
C9 C8 H8 116.0 . . ?
C10 C9 C14 118.6(6) . . ?
C10 C9 C8 121.6(6) . . ?
C14 C9 C8 119.5(6) . . ?
F1 C10 C11 118.1(6) . . ?
F1 C10 C9 118.9(6) . . ?
C11 C10 C9 123.0(7) . . ?
C12 C11 C10 117.8(7) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.8(7) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 118.0(7) . . ?
C9 C14 C15 121.0(6) . . ?
C13 C14 C15 120.9(6) . . ?
C16 C15 C21 117.4(7) . . ?
C16 C15 C14 122.9(6) . . ?
C21 C15 C14 119.7(6) . . ?
C17 C16 C15 121.2(6) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 121.3(7) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C20 117.6(8) . . ?
C17 C18 C22 120.4(8) . . ?
C20 C18 C22 122.0(8) . . ?
C21 C20 C18 122.1(8) . . ?
C21 C20 H20 118.9 . . ?
C18 C20 H20 118.9 . . ?
C20 C21 C15 120.4(8) . . ?
C20 C21 H21 119.8 . . ?
C15 C21 H21 119.8 . . ?
C18 C22 H22 109.5 . . ?
C18 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C23 C24 108.0(5) . . ?
N1 C23 H23 110.1 . . ?
C24 C23 H23 110.1 . . ?
N1 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
H23 C23 H23A 108.4 . . ?
N2 C24 C23 111.0(5) . . ?
N2 C24 H24 109.4 . . ?
C23 C24 H24 109.4 . . ?
N2 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
H24 C24 H24A 108.0 . . ?
N2 C25 H25 109.5 . . ?
N2 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C26 H26 109.5 . . ?
N2 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 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
C7 C1 C2 C3 1.2(9) . . . . ?
Pt1 C1 C2 C3 -177.4(5) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C2 C3 C4 C6 0.9(10) . . . . ?
C2 C3 C4 C5 178.3(7) . . . . ?
C3 C4 C6 C7 -0.7(10) . . . . ?
C5 C4 C6 C7 -178.1(7) . . . . ?
C4 C6 C7 C1 0.8(11) . . . . ?
C2 C1 C7 C6 -1.0(9) . . . . ?
Pt1 C1 C7 C6 177.6(5) . . . . ?
C23 N1 C8 C9 3.8(10) . . . . ?
Pt1 N1 C8 C9 179.3(5) . . . . ?
N1 C8 C9 C10 54.4(9) . . . . ?
N1 C8 C9 C14 -131.6(7) . . . . ?
C14 C9 C10 F1 -176.3(6) . . . . ?
C8 C9 C10 F1 -2.3(9) . . . . ?
C14 C9 C10 C11 1.1(10) . . . . ?
C8 C9 C10 C11 175.1(6) . . . . ?
F1 C10 C11 C12 177.4(6) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
C10 C11 C12 C13 -1.2(11) . . . . ?
C11 C12 C13 C14 1.6(12) . . . . ?
C10 C9 C14 C13 -0.8(9) . . . . ?
C8 C9 C14 C13 -174.9(6) . . . . ?
C10 C9 C14 C15 -179.7(6) . . . . ?
C8 C9 C14 C15 6.1(9) . . . . ?
C12 C13 C14 C9 -0.5(11) . . . . ?
C12 C13 C14 C15 178.4(7) . . . . ?
C9 C14 C15 C16 48.6(10) . . . . ?
C13 C14 C15 C16 -130.3(7) . . . . ?
C9 C14 C15 C21 -134.3(8) . . . . ?
C13 C14 C15 C21 46.8(10) . . . . ?
C21 C15 C16 C17 -1.8(10) . . . . ?
C14 C15 C16 C17 175.4(6) . . . . ?
C15 C16 C17 C18 0.2(11) . . . . ?
C16 C17 C18 C20 1.1(13) . . . . ?
C16 C17 C18 C22 -177.1(8) . . . . ?
C17 C18 C20 C21 -0.7(16) . . . . ?
C22 C18 C20 C21 177.5(10) . . . . ?
C18 C20 C21 C15 -1.0(16) . . . . ?
C16 C15 C21 C20 2.2(13) . . . . ?
C14 C15 C21 C20 -175.1(9) . . . . ?
C8 N1 C23 C24 139.1(6) . . . . ?
Pt1 N1 C23 C24 -37.1(6) . . . . ?
C26 N2 C24 C23 -164.0(5) . . . . ?
C25 N2 C24 C23 76.5(6) . . . . ?
Pt1 N2 C24 C23 -40.5(6) . . . . ?
N1 C23 C24 N2 52.7(7) . . . . ?

_refine_diff_density_max         4.455
_refine_diff_density_min         -2.517
_refine_diff_density_rms         0.247





#===END


