# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jlgmb150121
_database_code_depnum_ccdc_archive 'CCDC 1845198'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H17 Br4 N3 Pt'
_chemical_formula_sum            'C16 H17 Br4 N3 Pt'
_chemical_formula_weight         766.05

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'
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                   28.3493(13)
_cell_length_b                   9.1128(5)
_cell_length_c                   17.1826(10)
_cell_angle_alpha                90
_cell_angle_beta                 117.949(3)
_cell_angle_gamma                90
_cell_volume                     3921.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8433
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.595
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    15.312
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19104
_exptl_absorpt_correction_T_max  0.40574
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16049
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.626
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4485
_reflns_number_gt                2607
_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       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4485
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.5790(5) 0.3122(12) -0.0123(8) 0.022(3) Uani 1 1 d . . . . .
C2 C 0.5143(5) 0.1495(13) -0.0821(9) 0.029(3) Uani 1 1 d . . . . .
H2 H 0.4822 0.1056 -0.1250 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5512(5) 0.0851(14) -0.0113(9) 0.029(3) Uani 1 1 d . . . . .
H3 H 0.5499 -0.0128 0.0067 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4947(5) 0.4005(13) -0.1497(9) 0.029(3) Uani 1 1 d . . . . .
H4A H 0.4687 0.4376 -0.1320 0.043 Uiso 1 1 calc R U . . .
H4B H 0.4759 0.3522 -0.2071 0.043 Uiso 1 1 calc R U . . .
H4C H 0.5159 0.4824 -0.1537 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6383(5) 0.1424(12) 0.1173(9) 0.027(3) Uani 1 1 d . . . . .
H5A H 0.6596 0.2313 0.1450 0.033 Uiso 1 1 calc R U . . .
H5B H 0.6612 0.0727 0.1062 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6211(5) 0.0736(13) 0.1791(9) 0.026(3) Uani 1 1 d . . . . .
C7 C 0.5885(5) 0.1461(13) 0.2067(9) 0.028(3) Uani 1 1 d . . . . .
H7 H 0.5751 0.2403 0.1829 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5749(6) 0.0887(16) 0.2660(10) 0.038(4) Uani 1 1 d . . . . .
H8 H 0.5513 0.1389 0.2818 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5963(6) -0.0429(18) 0.3023(10) 0.047(4) Uani 1 1 d . . . . .
H9 H 0.5876 -0.0850 0.3446 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6304(6) -0.1172(17) 0.2791(9) 0.047(4) Uani 1 1 d . . . . .
H10 H 0.6450 -0.2092 0.3054 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6428(6) -0.0575(16) 0.2182(10) 0.040(4) Uani 1 1 d . . . . .
H11 H 0.6667 -0.1073 0.2028 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6663(5) 0.7919(12) -0.0117(9) 0.0249(13) Uani 1 1 d . . . . .
H12 H 0.6325 0.7927 -0.0629 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6994(5) 0.9076(13) 0.0057(9) 0.0249(13) Uani 1 1 d . . . . .
H13 H 0.6883 0.9895 -0.0330 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7495(5) 0.9088(13) 0.0796(9) 0.0249(13) Uani 1 1 d . . . . .
H14 H 0.7731 0.9898 0.0919 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7635(5) 0.7895(12) 0.1333(9) 0.0249(13) Uani 1 1 d . . . . .
H15 H 0.7973 0.7858 0.1844 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7286(5) 0.6751(13) 0.1134(9) 0.0249(13) Uani 1 1 d . . . . .
H16 H 0.7387 0.5920 0.1511 0.030 Uiso 1 1 calc R U . . .
N1 N 0.5306(4) 0.2936(10) -0.0834(7) 0.021(2) Uani 1 1 d . . . . .
N2 N 0.5919(4) 0.1830(10) 0.0323(7) 0.022(2) Uani 1 1 d . . . . .
N3 N 0.6803(4) 0.6766(9) 0.0421(6) 0.020(2) Uani 1 1 d . . . . .
Br1 Br 0.61152(5) 0.50361(12) -0.14072(9) 0.0233(3) Uani 1 1 d . . . . .
Br2 Br 0.70468(5) 0.33327(13) 0.04047(9) 0.0271(3) Uani 1 1 d . . . . .
Br3 Br 0.64546(5) 0.50178(12) 0.16912(9) 0.0257(3) Uani 1 1 d . . . . .
Br4 Br 0.55466(5) 0.66869(13) -0.01554(9) 0.0275(3) Uani 1 1 d . . . . .
Pt1 Pt 0.62783(2) 0.49356(4) 0.01373(3) 0.01770(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.355(15) . ?
C1 N2 1.359(14) . ?
C1 Pt1 2.065(11) . ?
C2 C3 1.314(18) . ?
C2 N1 1.395(14) . ?
C2 H2 0.9500 . ?
C3 N2 1.370(15) . ?
C3 H3 0.9500 . ?
C4 N1 1.480(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.482(16) . ?
C5 C6 1.497(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.368(19) . ?
C6 C7 1.387(16) . ?
C7 C8 1.352(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.36(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(18) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 N3 1.330(14) . ?
C12 C13 1.349(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.359(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(15) . ?
C15 H15 0.9500 . ?
C16 N3 1.342(15) . ?
C16 H16 0.9500 . ?
N3 Pt1 2.135(9) . ?
Br1 Pt1 2.4728(14) . ?
Br2 Pt1 2.4806(12) . ?
Br3 Pt1 2.4767(14) . ?
Br4 Pt1 2.4746(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.9(10) . . ?
N1 C1 Pt1 126.0(9) . . ?
N2 C1 Pt1 126.6(9) . . ?
C3 C2 N1 108.1(12) . . ?
C3 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
C2 C3 N2 108.4(11) . . ?
C2 C3 H3 125.8 . . ?
N2 C3 H3 125.8 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 111.7(9) . . ?
N2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C11 C6 C7 117.8(12) . . ?
C11 C6 C5 119.5(11) . . ?
C7 C6 C5 122.2(11) . . ?
C8 C7 C6 123.0(12) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C9 117.7(13) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
C8 C9 C10 121.4(13) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 119.5(15) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C6 120.4(13) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
N3 C12 C13 120.8(13) . . ?
N3 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 121.0(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 117.3(11) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C14 C15 C16 119.6(13) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N3 C16 C15 121.9(12) . . ?
N3 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C1 N1 C2 107.8(10) . . ?
C1 N1 C4 130.7(10) . . ?
C2 N1 C4 121.3(10) . . ?
C1 N2 C3 108.7(11) . . ?
C1 N2 C5 130.7(10) . . ?
C3 N2 C5 120.5(10) . . ?
C12 N3 C16 119.2(10) . . ?
C12 N3 Pt1 120.6(8) . . ?
C16 N3 Pt1 120.2(7) . . ?
C1 Pt1 N3 178.3(4) . . ?
C1 Pt1 Br1 91.6(3) . . ?
N3 Pt1 Br1 88.6(3) . . ?
C1 Pt1 Br4 93.4(3) . . ?
N3 Pt1 Br4 88.3(3) . . ?
Br1 Pt1 Br4 92.34(5) . . ?
C1 Pt1 Br3 91.9(3) . . ?
N3 Pt1 Br3 87.9(3) . . ?
Br1 Pt1 Br3 176.07(4) . . ?
Br4 Pt1 Br3 85.76(4) . . ?
C1 Pt1 Br2 90.6(3) . . ?
N3 Pt1 Br2 87.7(3) . . ?
Br1 Pt1 Br2 85.80(4) . . ?
Br4 Pt1 Br2 175.65(4) . . ?
Br3 Pt1 Br2 95.87(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
N1 C2 C3 N2 -1.8(14) . . . . ?
N2 C5 C6 C11 128.8(13) . . . . ?
N2 C5 C6 C7 -59.1(16) . . . . ?
C11 C6 C7 C8 -4(2) . . . . ?
C5 C6 C7 C8 -176.4(13) . . . . ?
C6 C7 C8 C9 3(2) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C6 -1(2) . . . . ?
C7 C6 C11 C10 3(2) . . . . ?
C5 C6 C11 C10 175.7(13) . . . . ?
N3 C12 C13 C14 1.0(18) . . . . ?
C12 C13 C14 C15 -0.4(18) . . . . ?
C13 C14 C15 C16 0.1(18) . . . . ?
C14 C15 C16 N3 -0.4(18) . . . . ?
N2 C1 N1 C2 -0.8(12) . . . . ?
Pt1 C1 N1 C2 171.9(8) . . . . ?
N2 C1 N1 C4 173.0(11) . . . . ?
Pt1 C1 N1 C4 -14.2(17) . . . . ?
C3 C2 N1 C1 1.6(14) . . . . ?
C3 C2 N1 C4 -172.9(11) . . . . ?
N1 C1 N2 C3 -0.2(13) . . . . ?
Pt1 C1 N2 C3 -172.9(8) . . . . ?
N1 C1 N2 C5 -175.8(10) . . . . ?
Pt1 C1 N2 C5 11.5(17) . . . . ?
C2 C3 N2 C1 1.3(14) . . . . ?
C2 C3 N2 C5 177.3(10) . . . . ?
C6 C5 N2 C1 127.7(12) . . . . ?
C6 C5 N2 C3 -47.4(14) . . . . ?
C13 C12 N3 C16 -1.3(17) . . . . ?
C13 C12 N3 Pt1 -179.7(8) . . . . ?
C15 C16 N3 C12 1.0(17) . . . . ?
C15 C16 N3 Pt1 179.4(8) . . . . ?

_refine_diff_density_max         2.901
_refine_diff_density_min         -4.805
_refine_diff_density_rms         0.620

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_jlgmb150317
_database_code_depnum_ccdc_archive 'CCDC 1845199'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H25 Br4 N3 Pt'
_chemical_formula_sum            'C17 H25 Br4 N3 Pt'
_chemical_formula_weight         786.13

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'
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                   8.5017(3)
_cell_length_b                   10.8938(4)
_cell_length_c                   13.2286(5)
_cell_angle_alpha                70.070(2)
_cell_angle_beta                 78.846(2)
_cell_angle_gamma                70.548(2)
_cell_volume                     1081.63(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15252
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    13.881
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.18708
_exptl_absorpt_correction_T_max  0.35117
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23154
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.644
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4945
_reflns_number_gt                3795
_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       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0693P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4945
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_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
C1 C 0.1890(9) 0.6620(8) 0.1157(6) 0.0203(16) Uani 1 1 d . . . . .
C2 C -0.0057(10) 0.6574(8) 0.0242(7) 0.0278(19) Uani 1 1 d . . . . .
H2 H -0.0700 0.6753 -0.0332 0.033 Uiso 1 1 calc R U . . .
C3 C -0.0272(9) 0.5798(8) 0.1257(7) 0.0270(19) Uani 1 1 d . . . . .
H3 H -0.1091 0.5321 0.1537 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1845(11) 0.7871(9) -0.0890(7) 0.031(2) Uani 1 1 d . . . . .
H4A H 0.2525 0.8387 -0.0794 0.047 Uiso 1 1 calc R U . . .
H4B H 0.0876 0.8505 -0.1277 0.047 Uiso 1 1 calc R U . . .
H4C H 0.2521 0.7255 -0.1308 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1027(10) 0.5030(8) 0.2992(6) 0.0261(18) Uani 1 1 d . . . . .
H5A H 0.0166 0.5546 0.3435 0.031 Uiso 1 1 calc R U . . .
H5B H 0.2141 0.4898 0.3204 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0759(10) 0.3651(8) 0.3198(6) 0.0234(17) Uani 1 1 d . . . . .
C7 C 0.1822(11) 0.2720(9) 0.2693(7) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.2774 0.2915 0.2236 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1496(12) 0.1510(9) 0.2854(7) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.2207 0.0892 0.2480 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0187(12) 0.1176(9) 0.3532(7) 0.036(2) Uani 1 1 d . . . . .
H9 H -0.0013 0.0332 0.3634 0.043 Uiso 1 1 calc R U . . .
C10 C -0.0840(11) 0.2059(9) 0.4067(7) 0.034(2) Uani 1 1 d . . . . .
H10 H -0.1734 0.1815 0.4564 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0587(10) 0.3314(8) 0.3888(6) 0.0261(18) Uani 1 1 d . . . . .
H11 H -0.1336 0.3943 0.4239 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5515(10) 0.8391(8) 0.2749(6) 0.0225(17) Uani 1 1 d . . . . .
H12 H 0.4318 0.8887 0.2905 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6076(11) 0.7237(9) 0.3752(7) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.7239 0.6692 0.3606 0.039 Uiso 1 1 calc R U . . .
H13B H 0.5346 0.6630 0.3959 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5988(13) 0.7809(10) 0.4679(7) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.6406 0.7047 0.5323 0.051 Uiso 1 1 calc R U . . .
H14B H 0.4807 0.8280 0.4866 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7038(11) 0.8816(10) 0.4368(7) 0.038(2) Uani 1 1 d . . . . .
H15A H 0.6918 0.9201 0.4967 0.046 Uiso 1 1 calc R U . . .
H15B H 0.8235 0.8331 0.4240 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6450(13) 0.9951(9) 0.3359(7) 0.040(2) Uani 1 1 d . . . . .
H16A H 0.7163 1.0571 0.3144 0.048 Uiso 1 1 calc R U . . .
H16B H 0.5285 1.0485 0.3514 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6520(12) 0.9399(10) 0.2428(7) 0.036(2) Uani 1 1 d . . . . .
H17A H 0.6068 1.0165 0.1794 0.043 Uiso 1 1 calc R U . . .
H17B H 0.7699 0.8947 0.2220 0.043 Uiso 1 1 calc R U . . .
Br1 Br 0.24412(11) 0.96234(9) 0.06139(7) 0.0319(2) Uani 1 1 d . . . . .
Br2 Br 0.18961(10) 0.76070(8) 0.31600(7) 0.0278(2) Uani 1 1 d . . . . .
Br3 Br 0.52430(10) 0.48289(9) 0.25316(7) 0.0316(2) Uani 1 1 d . . . . .
Br4 Br 0.56547(10) 0.67731(9) -0.00405(7) 0.0316(2) Uani 1 1 d . . . . .
N1 N 0.1259(8) 0.7064(6) 0.0180(5) 0.0225(14) Uani 1 1 d . . . . .
N2 N 0.0919(8) 0.5819(6) 0.1823(5) 0.0262(15) Uani 1 1 d . . . . .
N3 N 0.5615(8) 0.7862(7) 0.1827(6) 0.0279(16) Uani 1 1 d . . . . .
H3A H 0.6654 0.7092 0.1876 0.033 Uiso 1 1 calc R U . . .
H3B H 0.5795 0.8591 0.1162 0.033 Uiso 1 1 calc R U . . .
Pt1 Pt 0.37055(3) 0.71749(3) 0.15425(2) 0.02061(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.364(10) . ?
C1 N2 1.376(9) . ?
C1 Pt1 2.036(7) . ?
C2 C3 1.336(11) . ?
C2 N1 1.369(9) . ?
C2 H2 0.9500 . ?
C3 N2 1.381(9) . ?
C3 H3 0.9500 . ?
C4 N1 1.482(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.495(10) . ?
C5 C6 1.519(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.382(11) . ?
C6 C11 1.388(11) . ?
C7 C8 1.374(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.356(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(11) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 N3 1.495(10) . ?
C12 C13 1.509(11) . ?
C12 C17 1.511(10) . ?
C12 H12 1.0000 . ?
C13 C14 1.533(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.540(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.528(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
Br1 Pt1 2.4793(9) . ?
Br2 Pt1 2.4693(9) . ?
Br3 Pt1 2.4716(9) . ?
Br4 Pt1 2.4743(9) . ?
N3 Pt1 2.138(6) . ?
N3 H3A 0.9900 . ?
N3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 103.9(6) . . ?
N1 C1 Pt1 127.1(5) . . ?
N2 C1 Pt1 128.8(6) . . ?
C3 C2 N1 107.5(7) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C2 C3 N2 107.2(7) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 109.9(6) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C11 118.7(7) . . ?
C7 C6 C5 121.2(7) . . ?
C11 C6 C5 120.1(7) . . ?
C8 C7 C6 119.7(8) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 121.7(9) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 119.5(8) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 120.3(8) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 120.1(8) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N3 C12 C13 111.0(7) . . ?
N3 C12 C17 109.6(6) . . ?
C13 C12 C17 112.2(6) . . ?
N3 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C17 C12 H12 107.9 . . ?
C12 C13 C14 109.9(7) . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 C15 111.4(7) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 109.6(7) . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 C17 111.7(8) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C12 C17 C16 110.7(7) . . ?
C12 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C1 N1 C2 111.1(7) . . ?
C1 N1 C4 130.5(6) . . ?
C2 N1 C4 118.3(6) . . ?
C1 N2 C3 110.3(6) . . ?
C1 N2 C5 129.1(6) . . ?
C3 N2 C5 120.6(6) . . ?
C12 N3 Pt1 124.4(5) . . ?
C12 N3 H3A 106.2 . . ?
Pt1 N3 H3A 106.2 . . ?
C12 N3 H3B 106.2 . . ?
Pt1 N3 H3B 106.2 . . ?
H3A N3 H3B 106.4 . . ?
C1 Pt1 N3 175.7(3) . . ?
C1 Pt1 Br2 89.4(2) . . ?
N3 Pt1 Br2 93.28(19) . . ?
C1 Pt1 Br3 95.0(2) . . ?
N3 Pt1 Br3 88.3(2) . . ?
Br2 Pt1 Br3 93.78(3) . . ?
C1 Pt1 Br4 94.1(2) . . ?
N3 Pt1 Br4 83.23(19) . . ?
Br2 Pt1 Br4 176.48(2) . . ?
Br3 Pt1 Br4 85.66(3) . . ?
C1 Pt1 Br1 92.5(2) . . ?
N3 Pt1 Br1 84.3(2) . . ?
Br2 Pt1 Br1 86.11(3) . . ?
Br3 Pt1 Br1 172.55(3) . . ?
Br4 Pt1 Br1 93.99(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.3(9) . . . . ?
N2 C5 C6 C7 60.7(9) . . . . ?
N2 C5 C6 C11 -118.2(8) . . . . ?
C11 C6 C7 C8 2.2(12) . . . . ?
C5 C6 C7 C8 -176.8(7) . . . . ?
C6 C7 C8 C9 -2.6(13) . . . . ?
C7 C8 C9 C10 0.2(13) . . . . ?
C8 C9 C10 C11 2.4(13) . . . . ?
C7 C6 C11 C10 0.4(12) . . . . ?
C5 C6 C11 C10 179.4(7) . . . . ?
C9 C10 C11 C6 -2.7(13) . . . . ?
N3 C12 C13 C14 179.1(7) . . . . ?
C17 C12 C13 C14 56.0(10) . . . . ?
C12 C13 C14 C15 -56.5(10) . . . . ?
C13 C14 C15 C16 56.8(11) . . . . ?
C14 C15 C16 C17 -56.3(10) . . . . ?
N3 C12 C17 C16 -179.7(7) . . . . ?
C13 C12 C17 C16 -55.8(10) . . . . ?
C15 C16 C17 C12 56.0(10) . . . . ?
N2 C1 N1 C2 0.7(8) . . . . ?
Pt1 C1 N1 C2 -174.3(6) . . . . ?
N2 C1 N1 C4 -174.4(8) . . . . ?
Pt1 C1 N1 C4 10.6(12) . . . . ?
C3 C2 N1 C1 -0.6(9) . . . . ?
C3 C2 N1 C4 175.2(7) . . . . ?
N1 C1 N2 C3 -0.5(8) . . . . ?
Pt1 C1 N2 C3 174.3(6) . . . . ?
N1 C1 N2 C5 178.9(7) . . . . ?
Pt1 C1 N2 C5 -6.2(12) . . . . ?
C2 C3 N2 C1 0.1(9) . . . . ?
C2 C3 N2 C5 -179.3(7) . . . . ?
C6 C5 N2 C1 -139.1(8) . . . . ?
C6 C5 N2 C3 40.2(10) . . . . ?
C13 C12 N3 Pt1 84.1(8) . . . . ?
C17 C12 N3 Pt1 -151.4(6) . . . . ?

_refine_diff_density_max         2.589
_refine_diff_density_min         -3.737
_refine_diff_density_rms         0.524

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_sblmb150330
_database_code_depnum_ccdc_archive 'CCDC 1845200'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H21 Br4 N3 O Pt'
_chemical_formula_sum            'C15 H21 Br4 N3 O Pt'
_chemical_formula_weight         774.08

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'
O O 0.0106 0.0060 '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           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                   9.1553(4)
_cell_length_b                   8.8508(5)
_cell_length_c                   24.2373(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.530(2)
_cell_angle_gamma                90
_cell_volume                     1960.26(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10676
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    15.320
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.13595
_exptl_absorpt_correction_T_max  0.50974
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11745
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.684
_diffrn_reflns_theta_max         27.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4468
_reflns_number_gt                3190
_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       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON 2003 (Spek, 2003)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.1470P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4468
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2453
_refine_ls_wR_factor_gt          0.2118
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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
C1 C 0.3078(15) 0.1404(15) 0.9170(5) 0.017(3) Uani 1 1 d . . . . .
C2 C 0.1537(18) 0.1854(18) 0.9835(6) 0.030(3) Uani 1 1 d . . . . .
H2 H 0.1155 0.2236 1.0163 0.036 Uiso 1 1 calc R U . . .
C3 C 0.0854(15) 0.0951(18) 0.9467(6) 0.026(3) Uani 1 1 d . . . . .
H3 H -0.0117 0.0578 0.9480 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3979(16) 0.3026(19) 0.9999(6) 0.032(4) Uani 1 1 d . . . . .
H4A H 0.4737 0.3436 0.9773 0.048 Uiso 1 1 calc R U . . .
H4B H 0.4434 0.2376 1.0288 0.048 Uiso 1 1 calc R U . . .
H4C H 0.3464 0.3858 1.0170 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1336(16) -0.0401(18) 0.8592(6) 0.029(3) Uani 1 1 d . . . . .
H5A H 0.2178 -0.0634 0.8369 0.035 Uiso 1 1 calc R U . . .
H5B H 0.0572 0.0096 0.8349 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0735(16) -0.1853(18) 0.8823(6) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.1558(19) -0.278(2) 0.9195(6) 0.034(4) Uani 1 1 d . . . . .
H7 H 0.2510 -0.2473 0.9329 0.041 Uiso 1 1 calc R U . . .
C8 C 0.099(2) -0.412(2) 0.9365(7) 0.046(5) Uani 1 1 d . . . . .
H8 H 0.1555 -0.4719 0.9624 0.055 Uiso 1 1 calc R U . . .
C9 C -0.0374(19) -0.463(2) 0.9172(7) 0.039(4) Uani 1 1 d . . . . .
H9 H -0.0742 -0.5582 0.9281 0.046 Uiso 1 1 calc R U . . .
C10 C -0.118(2) -0.368(2) 0.8811(7) 0.042(4) Uani 1 1 d . . . . .
H10 H -0.2141 -0.3986 0.8683 0.050 Uiso 1 1 calc R U . . .
C11 C -0.0658(17) -0.234(2) 0.8634(7) 0.037(4) Uani 1 1 d . . . . .
H11 H -0.1239 -0.1740 0.8382 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6756(17) 0.070(2) 0.7681(6) 0.034(4) Uani 1 1 d . . . . .
H12A H 0.5814 0.0513 0.7469 0.041 Uiso 1 1 calc R U . . .
H12B H 0.7064 -0.0258 0.7865 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7892(15) 0.115(2) 0.7284(6) 0.033(4) Uani 1 1 d . . . . .
H13A H 0.8084 0.0280 0.7044 0.039 Uiso 1 1 calc R U . . .
H13B H 0.7480 0.1973 0.7043 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8996(18) 0.285(2) 0.7900(7) 0.040(4) Uani 1 1 d . . . . .
H14A H 0.8612 0.3730 0.7686 0.048 Uiso 1 1 calc R U . . .
H14B H 0.9944 0.3141 0.8088 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7925(19) 0.243(3) 0.8332(7) 0.047(5) Uani 1 1 d . . . . .
H15A H 0.8387 0.1659 0.8583 0.057 Uiso 1 1 calc R U . . .
H15B H 0.7733 0.3334 0.8555 0.057 Uiso 1 1 calc R U . . .
N1 N 0.2932(14) 0.2137(15) 0.9648(5) 0.028(3) Uani 1 1 d . . . . .
N2 N 0.1817(13) 0.0647(15) 0.9058(5) 0.027(3) Uani 1 1 d . . . . .
N3 N 0.6542(14) 0.1840(15) 0.8099(5) 0.029(3) Uani 1 1 d . . . . .
H3N H 0.6163 0.2711 0.7870 0.034 Uiso 1 1 calc R U . . .
O1 O 0.9226(13) 0.1649(16) 0.7535(5) 0.050(4) Uani 1 1 d . . . . .
Br1 Br 0.49657(17) -0.1243(2) 0.85567(7) 0.0331(4) Uani 1 1 d . . . . .
Br2 Br 0.31479(17) 0.1842(2) 0.78265(6) 0.0311(4) Uani 1 1 d . . . . .
Br3 Br 0.48081(17) 0.4324(2) 0.87382(6) 0.0339(4) Uani 1 1 d . . . . .
Br4 Br 0.66242(17) 0.1186(2) 0.94533(6) 0.0366(5) Uani 1 1 d . . . . .
Pt1 Pt 0.48153(6) 0.15337(7) 0.86620(2) 0.0235(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.341(17) . ?
C1 N2 1.348(18) . ?
C1 Pt1 2.074(13) . ?
C2 C3 1.33(2) . ?
C2 N1 1.40(2) . ?
C2 H2 0.9500 . ?
C3 N2 1.394(18) . ?
C3 H3 0.9500 . ?
C4 N1 1.470(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.505(19) . ?
C5 C6 1.52(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.40(2) . ?
C6 C7 1.40(2) . ?
C7 C8 1.37(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.36(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 N3 1.453(19) . ?
C12 C13 1.513(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O1 1.400(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O1 1.40(2) . ?
C14 C15 1.52(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.45(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N3 Pt1 2.167(12) . ?
N3 H3N 1.0000 . ?
Br1 Pt1 2.4754(18) . ?
Br2 Pt1 2.4748(15) . ?
Br3 Pt1 2.4770(18) . ?
Br4 Pt1 2.4748(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.6(12) . . ?
N1 C1 Pt1 127.4(10) . . ?
N2 C1 Pt1 125.9(9) . . ?
C3 C2 N1 107.0(14) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.6(14) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 110.0(12) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C11 C6 C7 118.2(15) . . ?
C11 C6 C5 119.1(14) . . ?
C7 C6 C5 122.5(14) . . ?
C8 C7 C6 120.0(16) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 122.3(17) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 116.7(17) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C11 C10 C9 122.6(17) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C6 120.1(16) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
N3 C12 C13 112.7(14) . . ?
N3 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O1 C13 C12 115.0(13) . . ?
O1 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
O1 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
O1 C14 C15 112.1(16) . . ?
O1 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
O1 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C14 113.8(14) . . ?
N3 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
N3 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C1 N1 C2 109.5(12) . . ?
C1 N1 C4 131.5(13) . . ?
C2 N1 C4 118.9(13) . . ?
C1 N2 C3 109.4(12) . . ?
C1 N2 C5 131.7(11) . . ?
C3 N2 C5 118.9(12) . . ?
C15 N3 C12 111.6(13) . . ?
C15 N3 Pt1 117.0(10) . . ?
C12 N3 Pt1 119.2(10) . . ?
C15 N3 H3N 101.8 . . ?
C12 N3 H3N 101.8 . . ?
Pt1 N3 H3N 101.8 . . ?
C13 O1 C14 110.4(13) . . ?
C1 Pt1 N3 175.1(5) . . ?
C1 Pt1 Br4 91.9(4) . . ?
N3 Pt1 Br4 91.4(3) . . ?
C1 Pt1 Br2 92.0(4) . . ?
N3 Pt1 Br2 84.7(4) . . ?
Br4 Pt1 Br2 175.91(5) . . ?
C1 Pt1 Br1 93.2(4) . . ?
N3 Pt1 Br1 90.7(4) . . ?
Br4 Pt1 Br1 85.28(6) . . ?
Br2 Pt1 Br1 93.47(6) . . ?
C1 Pt1 Br3 90.3(4) . . ?
N3 Pt1 Br3 85.9(4) . . ?
Br4 Pt1 Br3 94.07(6) . . ?
Br2 Pt1 Br3 86.95(6) . . ?
Br1 Pt1 Br3 176.46(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 1.0(18) . . . . ?
N2 C5 C6 C11 126.6(15) . . . . ?
N2 C5 C6 C7 -57.4(19) . . . . ?
C11 C6 C7 C8 0(2) . . . . ?
C5 C6 C7 C8 -176.2(15) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C7 C8 C9 C10 -3(3) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C9 C10 C11 C6 -1(3) . . . . ?
C7 C6 C11 C10 0(2) . . . . ?
C5 C6 C11 C10 176.2(15) . . . . ?
N3 C12 C13 O1 51(2) . . . . ?
O1 C14 C15 N3 -53(2) . . . . ?
N2 C1 N1 C2 -1.0(16) . . . . ?
Pt1 C1 N1 C2 174.2(10) . . . . ?
N2 C1 N1 C4 173.7(15) . . . . ?
Pt1 C1 N1 C4 -11(2) . . . . ?
C3 C2 N1 C1 0.0(18) . . . . ?
C3 C2 N1 C4 -175.5(14) . . . . ?
N1 C1 N2 C3 1.7(16) . . . . ?
Pt1 C1 N2 C3 -173.7(10) . . . . ?
N1 C1 N2 C5 -178.1(14) . . . . ?
Pt1 C1 N2 C5 6(2) . . . . ?
C2 C3 N2 C1 -1.7(17) . . . . ?
C2 C3 N2 C5 178.1(13) . . . . ?
C6 C5 N2 C1 129.3(16) . . . . ?
C6 C5 N2 C3 -50.5(17) . . . . ?
C14 C15 N3 C12 47(2) . . . . ?
C14 C15 N3 Pt1 -170.8(13) . . . . ?
C13 C12 N3 C15 -44.8(19) . . . . ?
C13 C12 N3 Pt1 173.9(10) . . . . ?
C12 C13 O1 C14 -55(2) . . . . ?
C15 C14 O1 C13 56(2) . . . . ?

_refine_diff_density_max         4.036
_refine_diff_density_min         -3.904
_refine_diff_density_rms         0.977

_shelxl_version_number           2013-4

