# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_dan43ch2br2
_database_code_depnum_ccdc_archive 'CCDC 1456075'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '4(C26 H30 Cl N5 Pt), 5.6(C H2 Br2)'
_chemical_formula_sum            'C109.6 H131.2 Br11.2 Cl4 N20 Pt4'
_chemical_formula_weight         3545.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H30 n5 Pt Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.7918(3)
_cell_length_b                   13.7957(5)
_cell_length_c                   20.5392(5)
_cell_angle_alpha                83.691(3)
_cell_angle_beta                 87.739(2)
_cell_angle_gamma                86.459(3)
_cell_volume                     3031.91(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9760
_cell_measurement_theta_min      3.2100
_exptl_absorpt_coefficient_mu    13.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tables
_exptl_crystal_F_000             1599
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61809
_diffrn_reflns_theta_full        76.61
_diffrn_reflns_theta_max         76.61
_diffrn_reflns_theta_min         3.69
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9919
_diffrn_measured_fraction_theta_max 0.9919
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -117.00  -90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -77.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   36.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   38.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega -114.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -57.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
  4 omega  -68.00   29.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   57.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   62.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  178.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega   98.00  129.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  178.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00   69.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   71.00   97.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   45.00   95.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -52.0000 -135.6953 50

#__ type_ start__ end____ width___ exp.time_
 10 omega   60.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   92.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   98.00  150.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   78.00  104.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   72.00  110.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 15 omega   31.00  108.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
 16 omega   74.00  125.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
 17 omega   89.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   35.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
 19 omega   50.00   76.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega  137.00  171.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 21 omega   35.00   68.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 22 omega   93.00  146.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 23 omega   68.00  103.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 24 omega   41.00   67.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00   84.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
 26 omega   30.00   73.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 27 omega  152.00  177.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega  110.00  135.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega  144.00  169.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   60.00  101.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 31 omega   72.00  123.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
 32 omega   79.00  104.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   34.00   65.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 34 omega   55.00   86.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 35 omega   55.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  150.0000 60

#__ type_ start__ end____ width___ exp.time_
 36 omega   47.00   74.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 37 omega  116.00  146.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 38 omega   74.00  111.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 39 omega   36.00   74.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 40 omega   57.00   83.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -76.0000  -77.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   39.00   77.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
 42 omega   83.00  127.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 43 omega  145.00  170.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 44 omega  100.00  171.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
 45 omega   30.00   60.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 46 omega   36.00   61.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 47 omega   43.00   78.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 48 omega   60.00   85.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 49 omega   64.00  172.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   90.0000 108

#__ type_ start__ end____ width___ exp.time_
 50 omega   47.00   73.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 51 omega  112.00  138.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 52 omega   63.00  102.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 53 omega   69.00   94.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 54 omega   84.00  112.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 55 omega   58.00  109.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -110.0000 -144.2219 51

#__ type_ start__ end____ width___ exp.time_
 56 omega  123.00  148.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 57 omega   72.00   97.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 58 omega   79.00  124.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -129.0000    4.9339 45

#__ type_ start__ end____ width___ exp.time_
 59 omega  -22.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  -76.0000  -77.0000 86

#__ type_ start__ end____ width___ exp.time_
 60 omega -113.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -57.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 61 omega  -50.00  -14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -38.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 62 omega    1.00   26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537   93.0000  141.7389 25

#__ type_ start__ end____ width___ exp.time_
 63 omega   64.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537   38.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 64 omega   18.00   58.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537   38.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
 65 omega    6.00   31.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000  -12.2810 25

#__ type_ start__ end____ width___ exp.time_
 66 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000  172.7105 25

#__ type_ start__ end____ width___ exp.time_
 67 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000 -119.3732 26

#__ type_ start__ end____ width___ exp.time_
 68 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000   -0.6086 25

#__ type_ start__ end____ width___ exp.time_
 69 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000  -71.3297 26

#__ type_ start__ end____ width___ exp.time_
 70 omega   22.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000   63.0969 25

#__ type_ start__ end____ width___ exp.time_
 71 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000  135.1003 26

#__ type_ start__ end____ width___ exp.time_
 72 omega   33.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   76.0000  -31.1721 27

#__ type_ start__ end____ width___ exp.time_
 73 omega   69.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   -3.5187 26

#__ type_ start__ end____ width___ exp.time_
 74 omega   34.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   -3.5187 29

#__ type_ start__ end____ width___ exp.time_
 75 omega   36.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000   77.2824 27

#__ type_ start__ end____ width___ exp.time_
 76 omega   35.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000  164.9123 26

#__ type_ start__ end____ width___ exp.time_
 77 omega   36.00   62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   72.0000 -139.9319 26

#__ type_ start__ end____ width___ exp.time_
 78 omega   40.00   66.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   71.0000  119.2293 26

#__ type_ start__ end____ width___ exp.time_
 79 omega   43.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   75.0000  -76.5880 26

#__ type_ start__ end____ width___ exp.time_
 80 omega   44.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   72.0000  176.7014 26

#__ type_ start__ end____ width___ exp.time_
 81 omega   44.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   69.0000 -109.8489 26

#__ type_ start__ end____ width___ exp.time_
 82 omega   43.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   77.0000  -37.0263 27

#__ type_ start__ end____ width___ exp.time_
 83 omega   47.00   75.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   75.0000   36.2927 28

#__ type_ start__ end____ width___ exp.time_
 84 omega   52.00  114.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   65.0000  139.0252 62

#__ type_ start__ end____ width___ exp.time_
 85 omega   48.00   73.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   72.0000   83.5665 25

#__ type_ start__ end____ width___ exp.time_
 86 omega   51.00   77.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   74.0000  -75.5799 26

#__ type_ start__ end____ width___ exp.time_
 87 omega   58.00   94.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   60.0000   26.7549 36

#__ type_ start__ end____ width___ exp.time_
 88 omega   60.00   93.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   71.0000  161.8506 33

#__ type_ start__ end____ width___ exp.time_
 89 omega   60.00   86.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   69.0000  -18.9093 26

#__ type_ start__ end____ width___ exp.time_
 90 omega   61.00   91.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   65.0000 -113.6758 30

#__ type_ start__ end____ width___ exp.time_
 91 omega   64.00   91.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   64.0000 -165.2955 27

#__ type_ start__ end____ width___ exp.time_
 92 omega   66.00   96.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       96.0000   70.0000    9.6883 30
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0711448000
_diffrn_orient_matrix_UB_12      -0.0451174000
_diffrn_orient_matrix_UB_13      0.0606227000
_diffrn_orient_matrix_UB_21      -0.0293442000
_diffrn_orient_matrix_UB_22      -0.1029157000
_diffrn_orient_matrix_UB_23      -0.0151497000
_diffrn_orient_matrix_UB_31      0.1206481000
_diffrn_orient_matrix_UB_32      -0.0061455000
_diffrn_orient_matrix_UB_33      -0.0423822000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9578
_reflns_number_total             12643
_reflns_odcompleteness_completeness 94.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         3.119
_refine_diff_density_min         -2.955
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12643
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0985P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 305 206 ' '
_platon_squeeze_details          
;
;

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 0.46936(3) 0.18213(3) 0.817136(18) 0.02477(11) Uani 1 1 d . . .
Pt1 Pt -0.06412(3) 0.66972(3) 0.636835(18) 0.02556(11) Uani 1 1 d . . .
Br1S Br 0.36947(9) 0.08447(7) 1.05088(6) 0.0358(2) Uani 1 1 d . . .
Cl1A Cl 0.4203(2) 0.02062(16) 0.84536(11) 0.0330(5) Uani 1 1 d . . .
Cl1 Cl -0.1333(2) 0.79525(19) 0.55945(13) 0.0412(5) Uani 1 1 d . . .
N3 N -0.0101(6) 0.5634(5) 0.7012(4) 0.0238(14) Uani 1 1 d . . .
C12 C 0.3314(7) 0.4744(7) 0.9140(5) 0.0271(18) Uani 1 1 d . . .
H12 H 0.4130 0.4921 0.9147 0.033 Uiso 1 1 calc R . .
N3A N 0.5070(6) 0.3183(6) 0.7915(4) 0.0290(16) Uani 1 1 d . . .
N5 N -0.1511(7) 0.5752(6) 0.5931(4) 0.0287(16) Uani 1 1 d . . .
H5 H -0.1879 0.5981 0.5578 0.034 Uiso 1 1 calc R . .
N1 N 0.0266(7) 0.7595(5) 0.6827(4) 0.0280(15) Uani 1 1 d . . .
H1 H 0.0223 0.8193 0.6655 0.034 Uiso 1 1 calc R . .
C2 C 0.0640(7) 0.5740(7) 0.7545(4) 0.0226(16) Uani 1 1 d . . .
C4A C 0.3590(8) 0.2570(7) 0.6897(4) 0.0259(17) Uani 1 1 d . . .
C9 C 0.0776(7) 0.4767(6) 0.7935(4) 0.0239(16) Uani 1 1 d . . .
C3A C 0.4614(7) 0.3752(6) 0.7379(5) 0.0254(17) Uani 1 1 d . . .
C1 C 0.0915(8) 0.7427(7) 0.7345(5) 0.0288(18) Uani 1 1 d . . .
C3 C -0.0427(7) 0.4698(7) 0.7055(5) 0.0260(17) Uani 1 1 d . . .
N5A N 0.3787(7) 0.1850(6) 0.7353(4) 0.0329(17) Uani 1 1 d . . .
H5A H 0.3478 0.1310 0.7289 0.039 Uiso 1 1 calc R . .
N1A N 0.5659(7) 0.1835(5) 0.8976(4) 0.0286(16) Uani 1 1 d . . .
H1A H 0.5708 0.1300 0.9233 0.034 Uiso 1 1 calc R . .
C11 C 0.2671(8) 0.4948(6) 0.8580(5) 0.0279(18) Uani 1 1 d . . .
H11 H 0.3028 0.5307 0.8218 0.034 Uiso 1 1 calc R . .
C10 C 0.1473(8) 0.4622(6) 0.8543(5) 0.0262(17) Uani 1 1 d . . .
C14 C 0.1560(9) 0.3984(8) 0.9685(5) 0.034(2) Uani 1 1 d . . .
H14 H 0.1173 0.3687 1.0061 0.041 Uiso 1 1 calc R . .
N4A N 0.3941(6) 0.3499(6) 0.6918(4) 0.0257(14) Uani 1 1 d . . .
N2 N 0.1093(6) 0.6528(5) 0.7698(4) 0.0262(15) Uani 1 1 d . . .
C13 C 0.2764(9) 0.4271(7) 0.9704(5) 0.033(2) Uani 1 1 d . . .
H13 H 0.3202 0.4150 1.0089 0.040 Uiso 1 1 calc R . .
C15 C 0.0928(8) 0.4141(7) 0.9098(5) 0.0304(19) Uani 1 1 d . . .
H15 H 0.0134 0.3921 0.9080 0.036 Uiso 1 1 calc R . .
Br2S Br 0.08557(9) 0.11697(9) 1.01195(6) 0.0433(3) Uani 1 1 d . . .
N2A N 0.6255(6) 0.3481(6) 0.8824(4) 0.0287(16) Uani 1 1 d . . .
C15A C 0.5800(8) 0.6447(7) 0.8174(5) 0.0295(18) Uani 1 1 d . . .
H15A H 0.4981 0.6554 0.8047 0.035 Uiso 1 1 calc R . .
N4 N -0.1083(6) 0.4304(5) 0.6643(4) 0.0229(14) Uani 1 1 d . . .
C10A C 0.6391(8) 0.5522(6) 0.8166(5) 0.0260(17) Uani 1 1 d . . .
C4 C -0.1601(8) 0.4821(7) 0.6108(5) 0.0273(18) Uani 1 1 d . . .
C2A C 0.5732(7) 0.3736(7) 0.8270(4) 0.0248(17) Uani 1 1 d . . .
C23 C -0.2268(9) 0.4170(7) 0.5679(5) 0.032(2) Uani 1 1 d . . .
C9A C 0.5752(7) 0.4736(6) 0.7934(4) 0.0227(16) Uani 1 1 d . . .
C5 C 0.1555(8) 0.8246(7) 0.7635(5) 0.0293(19) Uani 1 1 d . . .
C21 C -0.1398(9) 0.1750(7) 0.7986(6) 0.035(2) Uani 1 1 d . . .
H21 H -0.2177 0.1509 0.7955 0.043 Uiso 1 1 calc R . .
C22A C 0.3526(8) 0.5728(7) 0.6658(5) 0.0279(18) Uani 1 1 d . . .
H22A H 0.2925 0.5294 0.6807 0.033 Uiso 1 1 calc R . .
C8A C 0.6054(9) 0.2986(7) 1.0291(5) 0.0308(19) Uani 1 1 d . . .
H8AA H 0.5307 0.2644 1.0378 0.046 Uiso 1 1 calc R . .
H8AB H 0.5848 0.3644 1.0107 0.046 Uiso 1 1 calc R . .
H8AC H 0.6478 0.2996 1.0692 0.046 Uiso 1 1 calc R . .
C6A C 0.7182(8) 0.1410(6) 1.0072(5) 0.0284(18) Uani 1 1 d . . .
H6AA H 0.7641 0.1392 1.0464 0.043 Uiso 1 1 calc R . .
H6AB H 0.7663 0.1072 0.9755 0.043 Uiso 1 1 calc R . .
H6AC H 0.6415 0.1100 1.0171 0.043 Uiso 1 1 calc R . .
C7A C 0.8119(8) 0.2994(7) 0.9707(5) 0.034(2) Uani 1 1 d . . .
H7AA H 0.7932 0.3669 0.9555 0.051 Uiso 1 1 calc R . .
H7AB H 0.8658 0.2701 0.9392 0.051 Uiso 1 1 calc R . .
H7AC H 0.8522 0.2950 1.0119 0.051 Uiso 1 1 calc R . .
C21A C 0.3227(10) 0.6529(8) 0.6212(5) 0.036(2) Uani 1 1 d . . .
H21A H 0.2416 0.6642 0.6072 0.043 Uiso 1 1 calc R . .
C1A C 0.6233(8) 0.2573(6) 0.9158(4) 0.0252(17) Uani 1 1 d . . .
C13A C 0.7648(8) 0.7052(7) 0.8573(5) 0.0322(19) Uani 1 1 d . . .
H13A H 0.8070 0.7557 0.8709 0.039 Uiso 1 1 calc R . .
C5A C 0.6912(8) 0.2458(7) 0.9797(5) 0.0277(18) Uani 1 1 d . . .
C23A C 0.2925(8) 0.2409(7) 0.6269(5) 0.0287(18) Uani 1 1 d . . .
C18 C 0.0941(8) 0.2473(7) 0.8068(5) 0.032(2) Uani 1 1 d . . .
H18 H 0.1725 0.2710 0.8089 0.039 Uiso 1 1 calc R . .
C11A C 0.7600(7) 0.5364(6) 0.8390(4) 0.0241(16) Uani 1 1 d . . .
H11A H 0.7980 0.4738 0.8419 0.029 Uiso 1 1 calc R . .
C12A C 0.8237(8) 0.6118(8) 0.8570(5) 0.031(2) Uani 1 1 d . . .
H12A H 0.9060 0.6010 0.8690 0.037 Uiso 1 1 calc R . .
C16A C 0.5041(7) 0.4746(6) 0.7394(4) 0.0235(16) Uani 1 1 d . . .
C17A C 0.4750(8) 0.5575(7) 0.6885(4) 0.0264(17) Uani 1 1 d . . .
C24A C 0.3875(9) 0.2570(8) 0.5699(5) 0.034(2) Uani 1 1 d . . .
H24D H 0.4149 0.3222 0.5674 0.052 Uiso 1 1 calc R . .
H24E H 0.3497 0.2478 0.5296 0.052 Uiso 1 1 calc R . .
H24F H 0.4574 0.2110 0.5769 0.052 Uiso 1 1 calc R . .
C14A C 0.6432(9) 0.7222(7) 0.8372(5) 0.035(2) Uani 1 1 d . . .
H14A H 0.6039 0.7842 0.8369 0.042 Uiso 1 1 calc R . .
C7 C 0.0865(9) 0.8379(7) 0.8287(5) 0.032(2) Uani 1 1 d . . .
H7A H 0.0008 0.8569 0.8208 0.048 Uiso 1 1 calc R . .
H7B H 0.1234 0.8876 0.8493 0.048 Uiso 1 1 calc R . .
H7C H 0.0919 0.7775 0.8567 0.048 Uiso 1 1 calc R . .
C20A C 0.4138(10) 0.7170(7) 0.5971(5) 0.037(2) Uani 1 1 d . . .
H20A H 0.3936 0.7700 0.5666 0.044 Uiso 1 1 calc R . .
C22 C -0.1221(8) 0.2728(7) 0.7799(5) 0.0293(18) Uani 1 1 d . . .
H22 H -0.1885 0.3140 0.7645 0.035 Uiso 1 1 calc R . .
C18A C 0.5652(9) 0.6202(7) 0.6641(5) 0.0303(19) Uani 1 1 d . . .
H18A H 0.6465 0.6086 0.6777 0.036 Uiso 1 1 calc R . .
C8 C 0.2924(9) 0.7904(8) 0.7764(6) 0.039(2) Uani 1 1 d . . .
H8A H 0.2956 0.7278 0.8019 0.058 Uiso 1 1 calc R . .
H8B H 0.3298 0.8369 0.7998 0.058 Uiso 1 1 calc R . .
H8C H 0.3368 0.7854 0.7353 0.058 Uiso 1 1 calc R . .
C16 C 0.0121(8) 0.4144(6) 0.7641(4) 0.0258(17) Uani 1 1 d . . .
C17 C -0.0067(8) 0.3099(7) 0.7838(4) 0.0277(17) Uani 1 1 d . . .
C25A C 0.2404(10) 0.1409(8) 0.6303(5) 0.038(2) Uani 1 1 d . . .
H25D H 0.3050 0.0915 0.6413 0.057 Uiso 1 1 calc R . .
H25E H 0.2085 0.1320 0.5885 0.057 Uiso 1 1 calc R . .
H25F H 0.1747 0.1358 0.6631 0.057 Uiso 1 1 calc R . .
C26A C 0.1831(8) 0.3199(8) 0.6181(5) 0.037(2) Uani 1 1 d . . .
H26D H 0.1276 0.3136 0.6558 0.055 Uiso 1 1 calc R . .
H26E H 0.1389 0.3110 0.5797 0.055 Uiso 1 1 calc R . .
H26F H 0.2152 0.3837 0.6132 0.055 Uiso 1 1 calc R . .
C26 C -0.3158(10) 0.4797(9) 0.5216(7) 0.051(3) Uani 1 1 d . . .
H26A H -0.3704 0.5204 0.5465 0.077 Uiso 1 1 calc R . .
H26B H -0.3640 0.4379 0.4994 0.077 Uiso 1 1 calc R . .
H26C H -0.2687 0.5200 0.4898 0.077 Uiso 1 1 calc R . .
C19A C 0.5347(11) 0.7010(8) 0.6191(5) 0.040(2) Uani 1 1 d . . .
H19A H 0.5950 0.7440 0.6038 0.049 Uiso 1 1 calc R . .
C20 C -0.0425(10) 0.1133(7) 0.8217(6) 0.039(2) Uani 1 1 d . . .
H20 H -0.0548 0.0477 0.8344 0.047 Uiso 1 1 calc R . .
C6 C 0.1521(11) 0.9210(8) 0.7194(5) 0.041(2) Uani 1 1 d . . .
H6A H 0.1911 0.9111 0.6777 0.061 Uiso 1 1 calc R . .
H6B H 0.1955 0.9680 0.7395 0.061 Uiso 1 1 calc R . .
H6C H 0.0673 0.9447 0.7134 0.061 Uiso 1 1 calc R . .
C25 C -0.3001(12) 0.3431(11) 0.6098(7) 0.057(3) Uani 1 1 d . . .
H25A H -0.2445 0.2995 0.6360 0.085 Uiso 1 1 calc R . .
H25B H -0.3447 0.3065 0.5822 0.085 Uiso 1 1 calc R . .
H25C H -0.3578 0.3761 0.6378 0.085 Uiso 1 1 calc R . .
C19 C 0.0744(10) 0.1491(8) 0.8262(5) 0.037(2) Uani 1 1 d . . .
H19 H 0.1398 0.1073 0.8423 0.044 Uiso 1 1 calc R . .
C24 C -0.1254(8) 0.3636(9) 0.5287(5) 0.040(2) Uani 1 1 d . . .
H24A H -0.0805 0.4105 0.5005 0.060 Uiso 1 1 calc R . .
H24B H -0.1629 0.3204 0.5026 0.060 Uiso 1 1 calc R . .
H24C H -0.0693 0.3265 0.5583 0.060 Uiso 1 1 calc R . .
C1S C 0.2562(9) 0.1324(8) 0.9824(6) 0.039(2) Uani 1 1 d . . .
H1SA H 0.2683 0.2009 0.9692 0.047 Uiso 1 1 calc R . .
H1SB H 0.2741 0.0968 0.9446 0.047 Uiso 1 1 calc R . .
Br3S Br 0.1894(4) 0.9131(3) 0.52245(19) 0.0771(9) Uani 0.50 1 d P . .
Br4S Br 0.1023(3) 0.9080(3) 0.3760(2) 0.0821(11) Uani 0.50 1 d PD . .
C2S C 0.061(3) 0.947(2) 0.4610(7) 0.072(8) Uani 0.50 1 d PD . .
H2SA H -0.0142 0.9162 0.4778 0.087 Uiso 0.50 1 calc PR . .
H2SB H 0.0433 1.0170 0.4571 0.087 Uiso 0.50 1 calc PR . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1A Cl1A 2.328(2) . ?
Pt1A N3A 1.957(8) . ?
Pt1A N5A 1.972(7) . ?
Pt1A N1A 1.990(8) . ?
Pt1 Cl1 2.326(2) . ?
Pt1 N3 1.940(7) . ?
Pt1 N5 1.966(8) . ?
Pt1 N1 1.964(7) . ?
Br1S C1S 1.934(10) . ?
N3 C2 1.406(10) . ?
N3 C3 1.351(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.361(13) . ?
C12 C13 1.396(14) . ?
N3A C3A 1.370(12) . ?
N3A C2A 1.362(11) . ?
N5 H5 0.8600 . ?
N5 C4 1.305(12) . ?
N1 H1 0.8600 . ?
N1 C1 1.290(12) . ?
C2 C9 1.489(12) . ?
C2 N2 1.294(11) . ?
C4A N5A 1.302(12) . ?
C4A N4A 1.364(12) . ?
C4A C23A 1.543(11) . ?
C9 C10 1.472(12) . ?
C9 C16 1.351(12) . ?
C3A N4A 1.305(11) . ?
C3A C16A 1.477(11) . ?
C1 N2 1.373(12) . ?
C1 C5 1.543(11) . ?
C3 N4 1.309(11) . ?
C3 C16 1.477(12) . ?
N5A H5A 0.8600 . ?
N1A H1A 0.8600 . ?
N1A C1A 1.318(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.402(12) . ?
C10 C15 1.383(13) . ?
C14 H14 0.9300 . ?
C14 C13 1.385(13) . ?
C14 C15 1.399(13) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
Br2S C1S 1.933(10) . ?
N2A C2A 1.293(12) . ?
N2A C1A 1.362(12) . ?
C15A H15A 0.9300 . ?
C15A C10A 1.392(12) . ?
C15A C14A 1.407(13) . ?
N4 C4 1.361(12) . ?
C10A C9A 1.453(11) . ?
C10A C11A 1.398(12) . ?
C4 C23 1.551(11) . ?
C2A C9A 1.475(13) . ?
C23 C26 1.538(14) . ?
C23 C25 1.502(15) . ?
C23 C24 1.533(13) . ?
C9A C16A 1.371(12) . ?
C5 C7 1.530(13) . ?
C5 C8 1.547(13) . ?
C5 C6 1.524(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(13) . ?
C21 C20 1.376(14) . ?
C22A H22A 0.9300 . ?
C22A C21A 1.386(14) . ?
C22A C17A 1.415(11) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8A C5A 1.556(13) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C6A C5A 1.508(12) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C7A C5A 1.532(11) . ?
C21A H21A 0.9300 . ?
C21A C20A 1.403(15) . ?
C1A C5A 1.518(12) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.401(14) . ?
C13A C14A 1.390(13) . ?
C23A C24A 1.533(14) . ?
C23A C25A 1.516(13) . ?
C23A C26A 1.559(13) . ?
C18 H18 0.9300 . ?
C18 C17 1.410(13) . ?
C18 C19 1.396(14) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.372(12) . ?
C12A H12A 0.9300 . ?
C16A C17A 1.489(12) . ?
C17A C18A 1.385(12) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C14A H14A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C20A H20A 0.9300 . ?
C20A C19A 1.394(15) . ?
C22 H22 0.9300 . ?
C22 C17 1.383(12) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.400(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 C17 1.478(12) . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C19A H19A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.393(14) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C19 H19 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
Br3S C2S 1.91(3) . ?
Br4S C2S 1.909(5) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?

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
N3A Pt1A Cl1A 178.4(2) . . ?
N3A Pt1A N5A 88.6(3) . . ?
N3A Pt1A N1A 89.2(3) . . ?
N5A Pt1A Cl1A 89.8(2) . . ?
N5A Pt1A N1A 177.4(3) . . ?
N1A Pt1A Cl1A 92.4(2) . . ?
N3 Pt1 Cl1 178.6(2) . . ?
N3 Pt1 N5 88.5(3) . . ?
N3 Pt1 N1 89.2(3) . . ?
N5 Pt1 Cl1 90.3(2) . . ?
N1 Pt1 Cl1 92.0(2) . . ?
N1 Pt1 N5 177.6(3) . . ?
C2 N3 Pt1 124.4(6) . . ?
C3 N3 Pt1 126.9(6) . . ?
C3 N3 C2 108.6(7) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(8) . . ?
C13 C12 H12 119.6 . . ?
C3A N3A Pt1A 125.0(6) . . ?
C2A N3A Pt1A 125.4(6) . . ?
C2A N3A C3A 109.4(8) . . ?
Pt1 N5 H5 115.9 . . ?
C4 N5 Pt1 128.2(6) . . ?
C4 N5 H5 115.9 . . ?
Pt1 N1 H1 115.0 . . ?
C1 N1 Pt1 130.0(7) . . ?
C1 N1 H1 115.0 . . ?
N3 C2 C9 107.1(7) . . ?
N2 C2 N3 128.0(8) . . ?
N2 C2 C9 124.8(7) . . ?
N5A C4A N4A 124.9(8) . . ?
N5A C4A C23A 120.5(8) . . ?
N4A C4A C23A 114.6(8) . . ?
C10 C9 C2 121.5(7) . . ?
C16 C9 C2 107.5(7) . . ?
C16 C9 C10 130.9(8) . . ?
N3A C3A C16A 107.6(7) . . ?
N4A C3A N3A 128.5(8) . . ?
N4A C3A C16A 124.0(8) . . ?
N1 C1 N2 124.5(8) . . ?
N1 C1 C5 122.0(8) . . ?
N2 C1 C5 113.4(8) . . ?
N3 C3 C16 109.4(7) . . ?
N4 C3 N3 127.2(8) . . ?
N4 C3 C16 123.4(8) . . ?
Pt1A N5A H5A 115.4 . . ?
C4A N5A Pt1A 129.3(6) . . ?
C4A N5A H5A 115.4 . . ?
Pt1A N1A H1A 116.4 . . ?
C1A N1A Pt1A 127.3(6) . . ?
C1A N1A H1A 116.4 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.5(9) . . ?
C10 C11 H11 119.8 . . ?
C11 C10 C9 122.4(8) . . ?
C15 C10 C9 118.7(8) . . ?
C15 C10 C11 118.9(8) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(9) . . ?
C15 C14 H14 120.1 . . ?
C3A N4A C4A 123.4(8) . . ?
C2 N2 C1 123.9(8) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(8) . . ?
C14 C13 H13 120.4 . . ?
C10 C15 C14 120.6(8) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C2A N2A C1A 124.4(8) . . ?
C10A C15A H15A 119.7 . . ?
C10A C15A C14A 120.6(8) . . ?
C14A C15A H15A 119.7 . . ?
C3 N4 C4 123.1(8) . . ?
C15A C10A C9A 120.3(8) . . ?
C15A C10A C11A 118.8(8) . . ?
C11A C10A C9A 120.9(8) . . ?
N5 C4 N4 126.0(8) . . ?
N5 C4 C23 121.1(8) . . ?
N4 C4 C23 112.8(8) . . ?
N3A C2A C9A 109.2(7) . . ?
N2A C2A N3A 128.3(9) . . ?
N2A C2A C9A 122.6(8) . . ?
C26 C23 C4 110.6(8) . . ?
C25 C23 C4 110.9(8) . . ?
C25 C23 C26 108.6(9) . . ?
C25 C23 C24 109.2(10) . . ?
C24 C23 C4 106.9(7) . . ?
C24 C23 C26 110.6(9) . . ?
C10A C9A C2A 124.4(7) . . ?
C16A C9A C10A 129.6(8) . . ?
C16A C9A C2A 105.9(7) . . ?
C1 C5 C8 108.9(8) . . ?
C7 C5 C1 105.8(8) . . ?
C7 C5 C8 109.4(8) . . ?
C6 C5 C1 113.6(8) . . ?
C6 C5 C7 110.0(8) . . ?
C6 C5 C8 109.0(8) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(9) . . ?
C21A C22A H22A 120.2 . . ?
C21A C22A C17A 119.6(9) . . ?
C17A C22A H22A 120.2 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5A C8A H8AA 109.5 . . ?
C5A C8A H8AB 109.5 . . ?
C5A C8A H8AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
C22A C21A H21A 119.8 . . ?
C22A C21A C20A 120.5(9) . . ?
C20A C21A H21A 119.8 . . ?
N1A C1A N2A 125.5(8) . . ?
N1A C1A C5A 120.2(8) . . ?
N2A C1A C5A 114.3(7) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0(9) . . ?
C6A C5A C8A 109.4(8) . . ?
C6A C5A C7A 110.1(8) . . ?
C6A C5A C1A 113.9(7) . . ?
C7A C5A C8A 107.3(7) . . ?
C1A C5A C8A 105.9(7) . . ?
C1A C5A C7A 109.8(8) . . ?
C4A C23A C26A 107.5(8) . . ?
C24A C23A C4A 106.7(7) . . ?
C24A C23A C26A 109.6(8) . . ?
C25A C23A C4A 112.9(8) . . ?
C25A C23A C24A 111.5(8) . . ?
C25A C23A C26A 108.6(7) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.0(8) . . ?
C10A C11A H11A 119.5 . . ?
C12A C11A C10A 121.1(8) . . ?
C12A C11A H11A 119.5 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A C13A 120.1(8) . . ?
C11A C12A H12A 120.0 . . ?
C3A C16A C17A 123.8(7) . . ?
C9A C16A C3A 107.9(8) . . ?
C9A C16A C17A 128.3(8) . . ?
C22A C17A C16A 119.1(8) . . ?
C18A C17A C22A 119.9(9) . . ?
C18A C17A C16A 121.0(8) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C15A C14A H14A 120.3 . . ?
C13A C14A C15A 119.3(9) . . ?
C13A C14A H14A 120.3 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21A C20A H20A 120.1 . . ?
C19A C20A C21A 119.7(10) . . ?
C19A C20A H20A 120.1 . . ?
C21 C22 H22 119.6 . . ?
C17 C22 C21 120.8(9) . . ?
C17 C22 H22 119.6 . . ?
C17A C18A H18A 119.8 . . ?
C17A C18A C19A 120.3(9) . . ?
C19A C18A H18A 119.8 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C16 C3 107.4(8) . . ?
C9 C16 C17 129.3(8) . . ?
C3 C16 C17 123.4(8) . . ?
C18 C17 C16 119.6(8) . . ?
C22 C17 C18 119.6(8) . . ?
C22 C17 C16 120.8(8) . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20A C19A C18A 120.0(10) . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(9) . . ?
C19 C20 H20 120.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(9) . . ?
C20 C19 H19 119.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Br1S C1S H1SA 109.4 . . ?
Br1S C1S H1SB 109.4 . . ?
Br2S C1S Br1S 111.2(6) . . ?
Br2S C1S H1SA 109.4 . . ?
Br2S C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?
Br3S C2S H2SA 108.9 . . ?
Br3S C2S H2SB 108.9 . . ?
Br4S C2S Br3S 113.4(13) . . ?
Br4S C2S H2SA 108.9 . . ?
Br4S C2S H2SB 108.9 . . ?
H2SA C2S H2SB 107.7 . . ?

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
Pt1A N3A C3A N4A -5.6(14) . . . . ?
Pt1A N3A C3A C16A 175.5(6) . . . . ?
Pt1A N3A C2A N2A 1.7(13) . . . . ?
Pt1A N3A C2A C9A -176.7(5) . . . . ?
Pt1A N1A C1A N2A 0.8(14) . . . . ?
Pt1A N1A C1A C5A 179.0(6) . . . . ?
Pt1 N3 C2 C9 176.8(5) . . . . ?
Pt1 N3 C2 N2 -0.7(13) . . . . ?
Pt1 N3 C3 N4 6.2(13) . . . . ?
Pt1 N3 C3 C16 -176.1(6) . . . . ?
Pt1 N5 C4 N4 -0.8(14) . . . . ?
Pt1 N5 C4 C23 -176.6(6) . . . . ?
Pt1 N1 C1 N2 -0.6(15) . . . . ?
Pt1 N1 C1 C5 -179.5(7) . . . . ?
Cl1A Pt1A N3A C3A -9(9) . . . . ?
Cl1A Pt1A N3A C2A 165(8) . . . . ?
Cl1A Pt1A N5A C4A 177.9(9) . . . . ?
Cl1A Pt1A N1A C1A -179.0(8) . . . . ?
Cl1 Pt1 N3 C2 -148(9) . . . . ?
Cl1 Pt1 N3 C3 27(10) . . . . ?
Cl1 Pt1 N5 C4 -177.1(8) . . . . ?
Cl1 Pt1 N1 C1 179.1(9) . . . . ?
N3 Pt1 N5 C4 2.2(8) . . . . ?
N3 Pt1 N1 C1 -0.2(9) . . . . ?
N3 C2 C9 C10 -178.2(7) . . . . ?
N3 C2 C9 C16 -1.1(10) . . . . ?
N3 C2 N2 C1 -0.2(14) . . . . ?
N3 C3 N4 C4 -3.6(14) . . . . ?
N3 C3 C16 C9 -0.4(10) . . . . ?
N3 C3 C16 C17 179.2(8) . . . . ?
C12 C11 C10 C9 -175.7(8) . . . . ?
C12 C11 C10 C15 3.9(13) . . . . ?
N3A Pt1A N5A C4A -1.7(9) . . . . ?
N3A Pt1A N1A C1A 0.6(8) . . . . ?
N3A C3A N4A C4A -1.2(15) . . . . ?
N3A C3A C16A C9A 0.8(10) . . . . ?
N3A C3A C16A C17A 179.1(8) . . . . ?
N3A C2A C9A C10A -178.9(8) . . . . ?
N3A C2A C9A C16A 2.5(9) . . . . ?
N5 Pt1 N3 C2 -179.8(7) . . . . ?
N5 Pt1 N3 C3 -4.6(8) . . . . ?
N5 Pt1 N1 C1 -14(8) . . . . ?
N5 C4 C23 C26 -21.1(13) . . . . ?
N5 C4 C23 C25 -141.7(10) . . . . ?
N5 C4 C23 C24 99.4(10) . . . . ?
N1 Pt1 N3 C2 0.7(7) . . . . ?
N1 Pt1 N3 C3 176.0(8) . . . . ?
N1 Pt1 N5 C4 16(8) . . . . ?
N1 C1 N2 C2 0.9(15) . . . . ?
N1 C1 C5 C7 111.5(10) . . . . ?
N1 C1 C5 C8 -131.0(10) . . . . ?
N1 C1 C5 C6 -9.4(14) . . . . ?
C2 N3 C3 N4 -177.9(8) . . . . ?
C2 N3 C3 C16 -0.3(10) . . . . ?
C2 C9 C10 C11 -49.6(12) . . . . ?
C2 C9 C10 C15 130.7(9) . . . . ?
C2 C9 C16 C3 0.9(10) . . . . ?
C2 C9 C16 C17 -178.7(9) . . . . ?
C9 C2 N2 C1 -177.3(8) . . . . ?
C9 C10 C15 C14 179.7(9) . . . . ?
C9 C16 C17 C18 -42.0(15) . . . . ?
C9 C16 C17 C22 138.1(10) . . . . ?
C3A N3A C2A N2A 176.3(9) . . . . ?
C3A N3A C2A C9A -2.0(10) . . . . ?
C3A C16A C17A C22A 44.4(12) . . . . ?
C3A C16A C17A C18A -136.6(9) . . . . ?
C3 N3 C2 C9 0.8(9) . . . . ?
C3 N3 C2 N2 -176.7(9) . . . . ?
C3 N4 C4 N5 0.7(14) . . . . ?
C3 N4 C4 C23 176.8(8) . . . . ?
C3 C16 C17 C18 138.5(9) . . . . ?
C3 C16 C17 C22 -41.4(13) . . . . ?
N5A Pt1A N3A C3A 5.8(8) . . . . ?
N5A Pt1A N3A C2A 179.6(7) . . . . ?
N5A Pt1A N1A C1A 32(8) . . . . ?
N5A C4A N4A C3A 6.1(14) . . . . ?
N5A C4A C23A C24A -114.8(10) . . . . ?
N5A C4A C23A C25A 8.0(13) . . . . ?
N5A C4A C23A C26A 127.7(9) . . . . ?
N1A Pt1A N3A C3A -175.5(7) . . . . ?
N1A Pt1A N3A C2A -1.7(7) . . . . ?
N1A Pt1A N5A C4A -33(8) . . . . ?
N1A C1A C5A C8A -103.2(9) . . . . ?
N1A C1A C5A C6A 17.2(12) . . . . ?
N1A C1A C5A C7A 141.2(9) . . . . ?
C11 C12 C13 C14 1.8(14) . . . . ?
C11 C10 C15 C14 0.0(14) . . . . ?
C10 C9 C16 C3 177.7(8) . . . . ?
C10 C9 C16 C17 -1.9(16) . . . . ?
N4A C4A N5A Pt1A -3.7(14) . . . . ?
N4A C4A C23A C24A 64.7(10) . . . . ?
N4A C4A C23A C25A -172.5(8) . . . . ?
N4A C4A C23A C26A -52.8(10) . . . . ?
N4A C3A C16A C9A -178.2(8) . . . . ?
N4A C3A C16A C17A 0.1(14) . . . . ?
N2 C2 C9 C10 -0.7(13) . . . . ?
N2 C2 C9 C16 176.5(8) . . . . ?
N2 C1 C5 C7 -67.6(10) . . . . ?
N2 C1 C5 C8 50.0(11) . . . . ?
N2 C1 C5 C6 171.6(9) . . . . ?
C13 C12 C11 C10 -4.8(13) . . . . ?
C13 C14 C15 C10 -3.0(16) . . . . ?
C15 C14 C13 C12 2.1(15) . . . . ?
N2A C2A C9A C10A 2.6(13) . . . . ?
N2A C2A C9A C16A -176.0(8) . . . . ?
N2A C1A C5A C8A 75.2(9) . . . . ?
N2A C1A C5A C6A -164.5(8) . . . . ?
N2A C1A C5A C7A -40.4(11) . . . . ?
C15A C10A C9A C2A -134.3(9) . . . . ?
C15A C10A C9A C16A 44.0(14) . . . . ?
C15A C10A C11A C12A -4.8(14) . . . . ?
N4 C3 C16 C9 177.3(8) . . . . ?
N4 C3 C16 C17 -3.1(14) . . . . ?
N4 C4 C23 C26 162.6(9) . . . . ?
N4 C4 C23 C25 42.0(12) . . . . ?
N4 C4 C23 C24 -76.9(10) . . . . ?
C10A C15A C14A C13A -1.2(16) . . . . ?
C10A C9A C16A C3A 179.6(8) . . . . ?
C10A C9A C16A C17A 1.4(15) . . . . ?
C10A C11A C12A C13A 4.4(14) . . . . ?
C2A N3A C3A N4A 179.7(9) . . . . ?
C2A N3A C3A C16A 0.8(10) . . . . ?
C2A N2A C1A N1A -1.5(15) . . . . ?
C2A N2A C1A C5A -179.8(8) . . . . ?
C2A C9A C16A C3A -1.9(9) . . . . ?
C2A C9A C16A C17A 179.9(8) . . . . ?
C9A C10A C11A C12A 175.7(8) . . . . ?
C9A C16A C17A C22A -137.7(9) . . . . ?
C9A C16A C17A C18A 41.3(14) . . . . ?
C5 C1 N2 C2 179.9(8) . . . . ?
C21 C22 C17 C18 0.4(15) . . . . ?
C21 C22 C17 C16 -179.7(9) . . . . ?
C21 C20 C19 C18 -0.6(17) . . . . ?
C22A C21A C20A C19A -1.1(15) . . . . ?
C22A C17A C18A C19A 2.6(14) . . . . ?
C21A C22A C17A C16A 176.3(8) . . . . ?
C21A C22A C17A C18A -2.6(14) . . . . ?
C21A C20A C19A C18A 1.1(16) . . . . ?
C1A N2A C2A N3A 0.2(15) . . . . ?
C1A N2A C2A C9A 178.4(8) . . . . ?
C23A C4A N5A Pt1A 175.8(6) . . . . ?
C23A C4A N4A C3A -173.4(8) . . . . ?
C11A C10A C9A C2A 45.2(13) . . . . ?
C11A C10A C9A C16A -136.5(10) . . . . ?
C12A C13A C14A C15A 0.7(16) . . . . ?
C16A C3A N4A C4A 177.6(8) . . . . ?
C16A C17A C18A C19A -176.3(9) . . . . ?
C17A C22A C21A C20A 1.9(14) . . . . ?
C17A C18A C19A C20A -1.9(16) . . . . ?
C14A C15A C10A C9A -177.3(9) . . . . ?
C14A C15A C10A C11A 3.2(15) . . . . ?
C14A C13A C12A C11A -2.3(15) . . . . ?
C22 C21 C20 C19 -0.2(17) . . . . ?
C16 C9 C10 C11 133.9(10) . . . . ?
C16 C9 C10 C15 -45.7(14) . . . . ?
C16 C3 N4 C4 179.1(8) . . . . ?
C17 C18 C19 C20 1.3(16) . . . . ?
C20 C21 C22 C17 0.3(16) . . . . ?
C19 C18 C17 C22 -1.2(15) . . . . ?
C19 C18 C17 C16 178.9(9) . . . . ?
# start Validation Reply Form
_vrf_CHEMW03_dan43ch2br2         
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Chemical formula sum and formula moiety were changed 
accordingly  to the SQUEEZE process
;

# end Validation Reply Form
####################################################################### 
# 
# 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_dan17fr21
_database_code_depnum_ccdc_archive 'CCDC 1456509'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H22 Cl N5 Pt, C H Cl3'
_chemical_formula_sum            'C31 H23 Cl4 N5 Pt'
_chemical_formula_weight         802.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a                   9.8061(5)
_cell_length_b                   13.1997(6)
_cell_length_c                   13.2846(6)
_cell_angle_alpha                115.493(2)
_cell_angle_beta                 91.131(2)
_cell_angle_gamma                107.138(2)
_cell_volume                     1461.62(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.77
_cell_measurement_theta_min      3.02
_exptl_absorpt_coefficient_mu    5.197
_exptl_absorpt_correction_T_max  0.5839
_exptl_absorpt_correction_T_min  0.2250
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'dark red (black)'
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54027
_diffrn_reflns_theta_full        37.89
_diffrn_reflns_theta_max         37.89
_diffrn_reflns_theta_min         1.72
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_number_gt                14156
_reflns_number_total             15564
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         15564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0208P)²+0.4121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0461
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H1N H 0.7576 1.2301 0.5323 0.020 Uiso 1 1 d R . .
H3 H 0.7046 1.2556 0.3997 0.023 Uiso 1 1 calc R . .
H4 H 0.5476 1.2811 0.2850 0.027 Uiso 1 1 calc R . .
H5 H 0.3273 1.1305 0.1857 0.027 Uiso 1 1 calc R . .
H5N H 1.1215 1.2400 0.7864 0.021 Uiso 1 1 d R . .
H6 H 0.2682 0.9494 0.1944 0.025 Uiso 1 1 calc R . .
H7 H 0.4263 0.9215 0.3064 0.021 Uiso 1 1 calc R . .
H11 H 0.4369 0.7630 0.3595 0.018 Uiso 1 1 calc R . .
H12 H 0.2867 0.6011 0.1965 0.022 Uiso 1 1 calc R . .
H13 H 0.3587 0.4358 0.0961 0.028 Uiso 1 1 calc R . .
H14 H 0.5788 0.4316 0.1609 0.027 Uiso 1 1 calc R . .
H15 H 0.7311 0.5930 0.3228 0.020 Uiso 1 1 calc R . .
H18 H 1.0333 0.7550 0.5781 0.018 Uiso 1 1 calc R . .
H19 H 1.0475 0.6017 0.6178 0.021 Uiso 1 1 calc R . .
H20 H 0.8372 0.4656 0.6246 0.023 Uiso 1 1 calc R . .
H21 H 0.6115 0.4819 0.5916 0.024 Uiso 1 1 calc R . .
H22 H 0.5954 0.6306 0.5453 0.019 Uiso 1 1 calc R . .
H26 H 1.3383 1.2604 0.8348 0.019 Uiso 1 1 calc R . .
H27 H 1.5339 1.2866 0.9573 0.022 Uiso 1 1 calc R . .
H28 H 1.5203 1.1452 1.0225 0.025 Uiso 1 1 calc R . .
H29 H 1.3157 0.9750 0.9592 0.026 Uiso 1 1 calc R . .
H30 H 1.1235 0.9433 0.8298 0.021 Uiso 1 1 calc R . .
C1 C 0.67486(15) 1.07045(11) 0.44320(10) 0.0129(2) Uani 1 1 d . . .
C2 C 0.57925(16) 1.08646(12) 0.36697(11) 0.0143(2) Uani 1 1 d . . .
C3 C 0.61587(18) 1.19356(13) 0.35872(12) 0.0190(3) Uani 1 1 d . . .
C4 C 0.5222(2) 1.20867(14) 0.29056(13) 0.0228(3) Uani 1 1 d . . .
C5 C 0.39199(19) 1.11878(15) 0.23056(13) 0.0225(3) Uani 1 1 d . . .
C6 C 0.35650(18) 1.01159(14) 0.23636(12) 0.0207(3) Uani 1 1 d . . .
C7 C 0.45034(17) 0.99530(13) 0.30366(11) 0.0171(2) Uani 1 1 d . . .
C8 C 0.73057(15) 0.92456(11) 0.47620(10) 0.0118(2) Uani 1 1 d . . .
C9 C 0.70300(15) 0.79929(11) 0.45467(10) 0.0122(2) Uani 1 1 d . . .
C10 C 0.60019(15) 0.69549(11) 0.35779(10) 0.0126(2) Uani 1 1 d . . .
C11 C 0.46662(16) 0.69610(12) 0.31911(11) 0.0148(2) Uani 1 1 d . . .
C12 C 0.37693(17) 0.59969(13) 0.22212(12) 0.0181(2) Uani 1 1 d . . .
C13 C 0.41936(19) 0.50136(14) 0.16273(13) 0.0230(3) Uani 1 1 d . . .
C14 C 0.55057(19) 0.49931(13) 0.20106(12) 0.0222(3) Uani 1 1 d . . .
C15 C 0.64125(17) 0.59532(12) 0.29762(11) 0.0163(2) Uani 1 1 d . . .
C16 C 0.79987(15) 0.80292(11) 0.53182(10) 0.0120(2) Uani 1 1 d . . .
C17 C 0.81255(15) 0.70723(11) 0.55638(10) 0.0125(2) Uani 1 1 d . . .
C18 C 0.94733(16) 0.69878(12) 0.57927(11) 0.0151(2) Uani 1 1 d . . .
C19 C 0.95589(17) 0.60816(12) 0.60382(12) 0.0175(2) Uani 1 1 d . . .
C20 C 0.83090(18) 0.52730(12) 0.60785(12) 0.0191(3) Uani 1 1 d . . .
C21 C 0.69681(18) 0.53641(12) 0.58741(13) 0.0197(3) Uani 1 1 d . . .
C22 C 0.68744(16) 0.62545(12) 0.56070(11) 0.0162(2) Uani 1 1 d . . .
C23 C 0.89336(15) 0.92927(11) 0.59857(10) 0.0119(2) Uani 1 1 d . . .
C24 C 1.08597(15) 1.08089(11) 0.74209(10) 0.0128(2) Uani 1 1 d . . .
C25 C 1.21055(16) 1.09997(11) 0.82086(10) 0.0134(2) Uani 1 1 d . . .
C26 C 1.33385(16) 1.20185(12) 0.85930(11) 0.0156(2) Uani 1 1 d . . .
C27 C 1.44965(17) 1.21803(13) 0.93285(12) 0.0187(3) Uani 1 1 d . . .
C28 C 1.44205(19) 1.13349(14) 0.97073(12) 0.0210(3) Uani 1 1 d . . .
C29 C 1.32048(19) 1.03230(13) 0.93299(12) 0.0214(3) Uani 1 1 d . . .
C30 C 1.20540(17) 1.01399(12) 0.85703(12) 0.0174(2) Uani 1 1 d . . .
N1 N 0.76713(13) 1.16384(10) 0.52829(9) 0.01333(19) Uani 1 1 d . . .
N2 N 0.65359(13) 0.95496(10) 0.41976(9) 0.01329(19) Uani 1 1 d . . .
N3 N 0.84657(13) 0.99670(9) 0.56119(9) 0.01213(18) Uani 1 1 d . . .
N4 N 1.00030(13) 0.96404(10) 0.67869(9) 0.01347(19) Uani 1 1 d . . .
N5 N 1.06205(14) 1.17156(10) 0.73787(9) 0.01387(19) Uani 1 1 d . . .
Cl1 Cl 0.98900(4) 1.37582(3) 0.72853(3) 0.01701(6) Uani 1 1 d . . .
Pt1 Pt 0.914016(5) 1.170273(4) 0.635558(4) 0.01108(1) Uani 1 1 d . . .
H1S H 0.0535 0.4040 0.1668 0.036 Uiso 1 1 calc R . .
C1S C -0.0097(2) 0.32948(14) 0.10054(14) 0.0296(4) Uani 1 1 d . . .
Cl1S Cl 0.06480(7) 0.21688(5) 0.07558(5) 0.04519(13) Uani 1 1 d . . .
Cl2S Cl -0.18472(6) 0.29116(4) 0.13468(4) 0.03807(10) Uani 1 1 d . . .
Cl3S Cl -0.01225(10) 0.35746(5) -0.01628(5) 0.0591(2) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4874(18) . ?
C2 C3 1.4055(18) . ?
C2 C7 1.394(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.4884(17) . ?
C9 C10 1.4720(18) . ?
C9 C16 1.3593(18) . ?
C10 C11 1.401(2) . ?
C10 C15 1.4021(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3918(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.4707(17) . ?
C16 C23 1.4840(17) . ?
C17 C18 1.397(2) . ?
C17 C22 1.396(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.3920(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.3918(18) . ?
C22 H22 0.9500 . ?
C24 C25 1.4806(19) . ?
C25 C26 1.3991(19) . ?
C25 C30 1.3993(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(2) . ?
C30 H30 0.9500 . ?
N1 H1N 0.8856 . ?
N1 C1 1.3111(17) . ?
N2 C1 1.3660(16) . ?
N2 C8 1.3070(16) . ?
N3 C8 1.3642(17) . ?
N3 C23 1.3643(16) . ?
N4 C23 1.3019(17) . ?
N4 C24 1.3726(17) . ?
N5 H5N 0.8630 . ?
N5 C24 1.3089(16) . ?
Pt1 N1 1.9635(11) . yes
Pt1 N3 1.9482(11) . yes
Pt1 N5 1.9603(12) . yes
Pt1 Cl1 2.3089(3) . yes
C1S H1S 1.0000 . ?
Cl1S C1S 1.755(2) . ?
Cl2S C1S 1.767(2) . ?
Cl3S C1S 1.7443(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.00(11) . . ?
N1 C1 N2 124.74(12) . . ?
N2 C1 C2 115.21(11) . . ?
C3 C2 C1 120.86(13) . . ?
C7 C2 C1 120.11(11) . . ?
C7 C2 C3 119.03(12) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.01(14) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.54(14) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.76(14) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.06(15) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C2 120.55(13) . . ?
N2 C8 C9 123.49(12) . . ?
N2 C8 N3 128.09(11) . . ?
N3 C8 C9 108.42(10) . . ?
C10 C9 C8 123.48(11) . . ?
C16 C9 C8 106.77(11) . . ?
C16 C9 C10 129.37(11) . . ?
C11 C10 C9 122.31(12) . . ?
C11 C10 C15 118.74(12) . . ?
C15 C10 C9 118.82(12) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.70(13) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.01(14) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.73(14) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.74(14) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C10 120.07(14) . . ?
C9 C16 C17 130.02(12) . . ?
C9 C16 C23 107.02(10) . . ?
C17 C16 C23 122.84(11) . . ?
C18 C17 C16 121.45(12) . . ?
C22 C17 C16 119.24(13) . . ?
C22 C17 C18 119.27(11) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.10(13) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.18(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.12(12) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.92(14) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C17 120.39(14) . . ?
N3 C23 C16 108.50(11) . . ?
N4 C23 C16 123.08(11) . . ?
N4 C23 N3 128.42(12) . . ?
N4 C24 C25 114.88(11) . . ?
N5 C24 C25 120.51(12) . . ?
N5 C24 N4 124.60(12) . . ?
C26 C25 C24 121.36(11) . . ?
C26 C25 C30 119.27(12) . . ?
C30 C25 C24 119.37(12) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.53(12) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.80(14) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.03(14) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.51(13) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C25 119.82(14) . . ?
C1 N1 H1N 110.2 . . ?
C1 N1 Pt1 128.94(9) . . ?
Pt1 N1 H1N 120.8 . . ?
C8 N2 C1 123.34(12) . . ?
C8 N3 C23 109.21(10) . . ?
C8 N3 Pt1 125.43(8) . . ?
C23 N3 Pt1 124.57(9) . . ?
C23 N4 C24 123.53(11) . . ?
C24 N5 H5N 114.0 . . ?
C24 N5 Pt1 128.55(9) . . ?
Pt1 N5 H5N 117.5 . . ?
N1 Pt1 Cl1 91.45(3) . . ?
N3 Pt1 N1 88.83(5) . . yes
N3 Pt1 N5 89.47(5) . . yes
N3 Pt1 Cl1 177.98(3) . . ?
N5 Pt1 N1 177.80(4) . . ?
N5 Pt1 Cl1 90.30(3) . . ?
Cl1S C1S H1S 108.1 . . ?
Cl1S C1S Cl2S 110.68(9) . . ?
Cl2S C1S H1S 108.1 . . ?
Cl3S C1S H1S 108.1 . . ?
Cl3S C1S Cl1S 110.28(10) . . ?
Cl3S C1S Cl2S 111.45(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5N Cl3S 0.86 2.97 3.3865(13) 111.7 1_666 yes

####################################################################### 
# 
# 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_dan
_audit_block_doi                 10.5517/ccdc.csd.cc1lby3z
_database_code_depnum_ccdc_archive 'CCDC 1470271'
_audit_update_record             
;
2016-03-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_audit_creation_date             2015-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C26 H30 Cl N5 Pt), 5.5(C H2 Cl2)'
_chemical_formula_sum            'C109.50 H131 Cl15 N20 Pt4'
_chemical_formula_weight         3039.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'pt1 o8 c2 h10 cl2'
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'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   10.7179(3)
_cell_length_b                   13.6861(4)
_cell_length_c                   20.5784(7)
_cell_angle_alpha                84.512(3)
_cell_angle_beta                 87.526(2)
_cell_angle_gamma                85.480(2)
_cell_volume                     2993.47(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2437
_cell_measurement_theta_min      2.5948
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1495
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45118
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.308
_diffrn_reflns_theta_min         2.600
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00    3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   24.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00  -36.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -178.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   10.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega  -53.00    7.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714  -38.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00   44.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714  -38.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega  -53.00   37.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714  -38.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00  -25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714  -77.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   66.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714  178.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega  -17.00   49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714  -77.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega   22.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714   57.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
 12 omega  -27.00    0.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  119.0000 -126.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega  -71.00  -31.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  119.0000 -126.0000 40

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   71.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714  178.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 15 omega    5.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714   57.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
 16 omega   -2.00   48.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9714   57.0000 -180.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0032232000
_diffrn_orient_matrix_UB_12      -0.0059247000
_diffrn_orient_matrix_UB_13      -0.0337394000
_diffrn_orient_matrix_UB_21      -0.0136334000
_diffrn_orient_matrix_UB_22      0.0514662000
_diffrn_orient_matrix_UB_23      -0.0065923000
_diffrn_orient_matrix_UB_31      0.0649340000
_diffrn_orient_matrix_UB_32      0.0065006000
_diffrn_orient_matrix_UB_33      -0.0043315000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11358
_reflns_number_total             14233
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.876
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         14233
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+18.8200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4S-C2S = Cl3S-C2S = Cl4S-C3S = Cl3S-C3S
 1.77 with sigma of 0.02
 Cl3S-C3S = Cl4S-C3S = Cl4S-C2S = Cl3S-C2S
 1.77 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3S) = Uanis(C2S)
Uanis(C6) = Uanis(C7) = Uanis(C8)
4. Others
 Fixed Sof: Cl3S(0.75) Cl4S(0.75) C2S(0.45) H2SA(0.45) H2SB(0.45) C3S(0.3)
 H3SA(0.3) H3SB(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C4S(H4SA,H4SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
5.b Aromatic/amide H refined with riding coordinates:
 N5A(H5A), N5(H5), N1A(H1A), N1(H1), C14A(H14A), C11(H11), C15A(H15A),
 C22(H22), C19(H19), C13(H13), C15(H15), C13A(H13A), C22A(H22A), C18(H18),
 C11A(H11A), C14(H14), C12A(H12A), C21A(H21A), C18A(H18A), C19A(H19A), C21(H21),
  C12(H12), C20(H20), C20A(H20A)
5.c Idealised Me refined as rotating group:
 C6A(H6AA,H6AB,H6AC), C6(H6A,H6B,H6C), C24(H24D,H24E,H24F), C7A(H7AA,H7AB,
 H7AC), C8A(H8AA,H8AB,H8AC), C8(H8A,H8B,H8C), C24A(H24A,H24B,H24C), C7(H7A,H7B,
 H7C), C26A(H26A,H26B,H26C), C26(H26D,H26E,H26F), C25A(H25A,H25B,H25C),
 C25(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 1.02688(2) 0.82334(2) 0.68371(2) 0.01353(6) Uani 1 1 d . . . . .
Pt1 Pt 0.56677(2) 0.32922(2) 0.86270(2) 0.01377(6) Uani 1 1 d . . . . .
Cl1A Cl 1.07630(15) 0.98472(11) 0.65502(8) 0.0203(3) Uani 1 1 d . . . . .
Cl1 Cl 0.63881(15) 0.20277(12) 0.93836(8) 0.0231(3) Uani 1 1 d . . . . .
Cl1S Cl 0.86486(16) 1.09302(13) 0.54336(10) 0.0295(4) Uani 1 1 d . . . . .
Cl2S Cl 0.60045(16) 1.11931(15) 0.51203(11) 0.0381(5) Uani 1 1 d . . . . .
Cl6S Cl 0.7447(3) 0.0484(2) 0.7567(2) 0.0901(11) Uani 1 1 d . . . . .
Cl5S Cl 0.9545(3) 0.0354(2) 0.84538(18) 0.0881(10) Uani 1 1 d . . . . .
Cl3S Cl 0.7135(4) -0.0899(3) 1.0175(2) 0.0792(13) Uani 0.75 1 d D . P . .
N3A N 0.9908(4) 0.6876(4) 0.7081(2) 0.0129(10) Uani 1 1 d . . . . .
N3 N 0.5099(4) 0.4363(3) 0.7991(2) 0.0125(10) Uani 1 1 d . . . . .
N5A N 1.1159(5) 0.8208(4) 0.7662(2) 0.0162(11) Uani 1 1 d . . . . .
H5A H 1.1454 0.8753 0.7735 0.019 Uiso 1 1 calc R . . . .
N5 N 0.6522(5) 0.4252(4) 0.9069(2) 0.0166(11) Uani 1 1 d . . . . .
H5 H 0.6905 0.4018 0.9415 0.020 Uiso 1 1 calc R . . . .
N1A N 0.9310(4) 0.8220(4) 0.6037(3) 0.0155(11) Uani 1 1 d . . . . .
H1A H 0.9260 0.8760 0.5786 0.019 Uiso 1 1 calc R . . . .
N1 N 0.4777(5) 0.2375(4) 0.8161(2) 0.0151(11) Uani 1 1 d . . . . .
H1 H 0.4836 0.1770 0.8322 0.018 Uiso 1 1 calc R . . . .
N2 N 0.3933(4) 0.3466(4) 0.7297(2) 0.0129(10) Uani 1 1 d . . . . .
Cl4S Cl 0.5892(5) -0.0816(3) 0.8948(2) 0.1034(18) Uani 0.75 1 d D . P . .
C3 C 0.5405(5) 0.5307(4) 0.7961(3) 0.0120(12) Uani 1 1 d . . . . .
N4 N 0.6057(4) 0.5700(4) 0.8376(2) 0.0139(10) Uani 1 1 d . . . . .
N4A N 1.1005(4) 0.6550(4) 0.8083(2) 0.0124(10) Uani 1 1 d . . . . .
N2A N 0.8719(4) 0.6576(4) 0.6165(2) 0.0129(10) Uani 1 1 d . . . . .
C2 C 0.4374(5) 0.4258(4) 0.7465(3) 0.0123(12) Uani 1 1 d . . . . .
C17A C 1.0231(5) 0.4468(4) 0.8088(3) 0.0136(12) Uani 1 1 d . . . . .
C16 C 0.4855(5) 0.5862(4) 0.7378(3) 0.0131(12) Uani 1 1 d . . . . .
C3A C 1.0361(5) 0.6302(4) 0.7609(3) 0.0122(12) Uani 1 1 d . . . . .
C9 C 0.4208(5) 0.5222(4) 0.7080(3) 0.0128(12) Uani 1 1 d . . . . .
C2A C 0.9244(5) 0.6321(4) 0.6719(3) 0.0133(12) Uani 1 1 d . . . . .
C4 C 0.6586(5) 0.5189(5) 0.8911(3) 0.0150(13) Uani 1 1 d . . . . .
C23 C 0.7237(5) 0.5819(5) 0.9348(3) 0.0159(13) Uani 1 1 d . . . . .
C14A C 0.8623(6) 0.2816(5) 0.6568(3) 0.0194(14) Uani 1 1 d . . . . .
H14A H 0.9044 0.2197 0.6551 0.023 Uiso 1 1 calc R . . . .
C11 C 0.2343(5) 0.5066(4) 0.6430(3) 0.0167(13) Uani 1 1 d . . . . .
H11 H 0.1972 0.4732 0.6794 0.020 Uiso 1 1 calc R . . . .
C1A C 0.8746(5) 0.7497(4) 0.5845(3) 0.0132(12) Uani 1 1 d . . . . .
C10 C 0.3534(5) 0.5381(4) 0.6466(3) 0.0145(12) Uani 1 1 d . . . . .
C1 C 0.4113(5) 0.2564(4) 0.7642(3) 0.0137(12) Uani 1 1 d . . . . .
C15A C 0.9220(6) 0.3583(4) 0.6783(3) 0.0152(13) Uani 1 1 d . . . . .
H15A H 1.0042 0.3473 0.6916 0.018 Uiso 1 1 calc R . . . .
C22 C 0.6206(6) 0.7276(4) 0.7239(3) 0.0165(13) Uani 1 1 d . . . . .
H22 H 0.6866 0.6862 0.7410 0.020 Uiso 1 1 calc R . . . .
C16A C 0.9927(5) 0.5294(4) 0.7596(3) 0.0139(12) Uani 1 1 d . . . . .
C4A C 1.1359(5) 0.7486(5) 0.8105(3) 0.0158(13) Uani 1 1 d . . . . .
C19 C 0.4243(6) 0.8519(5) 0.6740(3) 0.0225(15) Uani 1 1 d . . . . .
H19 H 0.3581 0.8941 0.6580 0.027 Uiso 1 1 calc R . . . .
C10A C 0.8605(5) 0.4518(4) 0.6803(3) 0.0130(12) Uani 1 1 d . . . . .
C6A C 0.7786(6) 0.8682(5) 0.4935(3) 0.0240(15) Uani 1 1 d . . . . .
H6AA H 0.7322 0.9032 0.5261 0.036 Uiso 1 1 calc GR . . . .
H6AB H 0.7303 0.8712 0.4551 0.036 Uiso 1 1 calc GR . . . .
H6AC H 0.8560 0.8978 0.4828 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.2253(6) 0.5717(5) 0.5305(3) 0.0204(14) Uani 1 1 d . . . . .
H13 H 0.1821 0.5831 0.4919 0.024 Uiso 1 1 calc R . . . .
C15 C 0.4087(6) 0.5859(4) 0.5910(3) 0.0165(13) Uani 1 1 d . . . . .
H15 H 0.4887 0.6072 0.5927 0.020 Uiso 1 1 calc R . . . .
C13A C 0.7387(6) 0.2982(5) 0.6380(3) 0.0178(13) Uani 1 1 d . . . . .
H13A H 0.6975 0.2470 0.6242 0.021 Uiso 1 1 calc R . . . .
C9A C 0.9232(5) 0.5316(4) 0.7062(3) 0.0140(12) Uani 1 1 d . . . . .
C17 C 0.5030(6) 0.6905(4) 0.7187(3) 0.0149(13) Uani 1 1 d . . . . .
C23A C 1.2009(6) 0.7629(4) 0.8736(3) 0.0168(13) Uani 1 1 d . . . . .
C22A C 1.1441(6) 0.4291(5) 0.8322(3) 0.0177(13) Uani 1 1 d . . . . .
H22A H 1.2055 0.4714 0.8181 0.021 Uiso 1 1 calc R . . . .
C18 C 0.4058(6) 0.7549(4) 0.6931(3) 0.0170(13) Uani 1 1 d . . . . .
H18 H 0.3276 0.7317 0.6889 0.020 Uiso 1 1 calc R . . . .
C11A C 0.7377(5) 0.4671(5) 0.6597(3) 0.0162(13) Uani 1 1 d . . . . .
H11A H 0.6966 0.5295 0.6595 0.019 Uiso 1 1 calc R . . . .
C14 C 0.3451(6) 0.6018(5) 0.5332(3) 0.0217(14) Uani 1 1 d . . . . .
H14 H 0.3831 0.6328 0.4962 0.026 Uiso 1 1 calc R . . . .
C12A C 0.6763(6) 0.3910(5) 0.6396(3) 0.0175(13) Uani 1 1 d . . . . .
H12A H 0.5935 0.4017 0.6273 0.021 Uiso 1 1 calc R . . . .
C5 C 0.3510(5) 0.1748(4) 0.7347(3) 0.0154(13) Uani 1 1 d . . . . .
C21A C 1.1725(6) 0.3485(5) 0.8765(3) 0.0213(14) Uani 1 1 d . . . . .
H21A H 1.2536 0.3362 0.8912 0.026 Uiso 1 1 calc R . . . .
C6 C 0.3582(6) 0.0767(4) 0.7781(3) 0.0206(8) Uani 1 1 d . . . . .
H6A H 0.4443 0.0547 0.7848 0.031 Uiso 1 1 calc GR . . . .
H6B H 0.3184 0.0284 0.7571 0.031 Uiso 1 1 calc GR . . . .
H6C H 0.3163 0.0859 0.8195 0.031 Uiso 1 1 calc GR . . . .
C18A C 0.9319(6) 0.3823(5) 0.8315(3) 0.0189(14) Uani 1 1 d . . . . .
H18A H 0.8512 0.3927 0.8161 0.023 Uiso 1 1 calc R . . . .
C5A C 0.8060(6) 0.7605(5) 0.5200(3) 0.0169(13) Uani 1 1 d . . . . .
C19A C 0.9613(6) 0.3037(5) 0.8766(3) 0.0232(15) Uani 1 1 d . . . . .
H19A H 0.9000 0.2620 0.8921 0.028 Uiso 1 1 calc R . . . .
C24 C 0.6221(6) 0.6337(6) 0.9753(4) 0.036(2) Uani 1 1 d . . . . .
H24D H 0.5636 0.6711 0.9469 0.055 Uiso 1 1 calc GR . . . .
H24E H 0.6591 0.6770 1.0017 0.055 Uiso 1 1 calc GR . . . .
H24F H 0.5791 0.5857 1.0030 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.6392(6) 0.8249(5) 0.7038(3) 0.0193(14) Uani 1 1 d . . . . .
H21 H 0.7174 0.8484 0.7073 0.023 Uiso 1 1 calc R . . . .
C7A C 0.6818(6) 0.7105(5) 0.5303(3) 0.0199(14) Uani 1 1 d . . . . .
H7AA H 0.6989 0.6422 0.5447 0.030 Uiso 1 1 calc GR . . . .
H7AB H 0.6391 0.7165 0.4899 0.030 Uiso 1 1 calc GR . . . .
H7AC H 0.6300 0.7418 0.5627 0.030 Uiso 1 1 calc GR . . . .
C8A C 0.8917(6) 0.7059(5) 0.4714(3) 0.0235(15) Uani 1 1 d . . . . .
H8AA H 0.9678 0.7385 0.4635 0.035 Uiso 1 1 calc GR . . . .
H8AB H 0.8499 0.7059 0.4311 0.035 Uiso 1 1 calc GR . . . .
H8AC H 0.9110 0.6393 0.4893 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.1704(6) 0.5248(5) 0.5854(3) 0.0199(14) Uani 1 1 d . . . . .
H12 H 0.0895 0.5051 0.5838 0.024 Uiso 1 1 calc R . . . .
C1S C 0.7563(7) 1.1314(5) 0.4827(4) 0.0319(18) Uani 1 1 d . . . . .
H1SA H 0.7734 1.0923 0.4460 0.038 Uiso 1 1 calc R . . . .
H1SB H 0.7663 1.1997 0.4674 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2124(6) 0.2095(4) 0.7226(3) 0.0206(8) Uani 1 1 d . . . . .
H8A H 0.1699 0.2217 0.7634 0.031 Uiso 1 1 calc GR . . . .
H8B H 0.1730 0.1594 0.7032 0.031 Uiso 1 1 calc GR . . . .
H8C H 0.2083 0.2690 0.6937 0.031 Uiso 1 1 calc GR . . . .
C24A C 1.1042(6) 0.7508(5) 0.9301(3) 0.0246(15) Uani 1 1 d . . . . .
H24A H 1.0345 0.7985 0.9227 0.037 Uiso 1 1 calc GR . . . .
H24B H 1.1419 0.7605 0.9703 0.037 Uiso 1 1 calc GR . . . .
H24C H 1.0756 0.6857 0.9328 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.4197(6) 0.1595(4) 0.6688(3) 0.0206(8) Uani 1 1 d . . . . .
H7A H 0.4085 0.2186 0.6399 0.031 Uiso 1 1 calc GR . . . .
H7B H 0.3860 0.1063 0.6498 0.031 Uiso 1 1 calc GR . . . .
H7C H 0.5073 0.1440 0.6756 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.5422(6) 0.8873(5) 0.6786(4) 0.0246(15) Uani 1 1 d . . . . .
H20 H 0.5551 0.9525 0.6647 0.030 Uiso 1 1 calc R . . . .
C26A C 1.3098(6) 0.6833(5) 0.8836(3) 0.0221(14) Uani 1 1 d . . . . .
H26A H 1.2788 0.6194 0.8838 0.033 Uiso 1 1 calc GR . . . .
H26B H 1.3471 0.6886 0.9246 0.033 Uiso 1 1 calc GR . . . .
H26C H 1.3715 0.6922 0.8488 0.033 Uiso 1 1 calc GR . . . .
C20A C 1.0817(7) 0.2864(5) 0.8989(3) 0.0255(16) Uani 1 1 d . . . . .
H20A H 1.1014 0.2329 0.9291 0.031 Uiso 1 1 calc R . . . .
C26 C 0.8177(7) 0.5209(5) 0.9788(4) 0.0341(19) Uani 1 1 d . . . . .
H26D H 0.7741 0.4770 1.0094 0.051 Uiso 1 1 calc GR . . . .
H26E H 0.8621 0.5639 1.0021 0.051 Uiso 1 1 calc GR . . . .
H26F H 0.8761 0.4833 0.9525 0.051 Uiso 1 1 calc GR . . . .
C25A C 1.2531(7) 0.8635(5) 0.8720(3) 0.0251(15) Uani 1 1 d . . . . .
H25A H 1.3118 0.8716 0.8357 0.038 Uiso 1 1 calc GR . . . .
H25B H 1.2944 0.8682 0.9119 0.038 Uiso 1 1 calc GR . . . .
H25C H 1.1858 0.9140 0.8673 0.038 Uiso 1 1 calc GR . . . .
C25 C 0.7942(8) 0.6598(6) 0.8923(4) 0.0366(19) Uani 1 1 d . . . . .
H25D H 0.8611 0.6278 0.8678 0.055 Uiso 1 1 calc GR . . . .
H25E H 0.8281 0.7033 0.9198 0.055 Uiso 1 1 calc GR . . . .
H25F H 0.7375 0.6969 0.8627 0.055 Uiso 1 1 calc GR . . . .
C4S C 0.8534(14) 0.1016(8) 0.7941(7) 0.098(5) Uani 1 1 d . . . . .
H4SA H 0.8096 0.1518 0.8186 0.118 Uiso 1 1 calc R . . . .
H4SB H 0.9036 0.1358 0.7601 0.118 Uiso 1 1 calc R . . . .
C2S C 0.5811(14) -0.0505(13) 0.9741(6) 0.053(5) Uani 0.45 1 d D . P A 2
H2SA H 0.5091 -0.0787 0.9966 0.063 Uiso 0.45 1 calc R . P A 2
H2SB H 0.5679 0.0205 0.9736 0.063 Uiso 0.45 1 calc R . P A 2
C3S C 0.7214(18) -0.058(2) 0.9332(7) 0.053(5) Uani 0.3 1 d D . P A 1
H3SA H 0.7343 0.0114 0.9252 0.063 Uiso 0.3 1 calc R . P A 1
H3SB H 0.7932 -0.0945 0.9144 0.063 Uiso 0.3 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1A Cl1A 2.3272(15) . ?
Pt1A N3A 1.941(5) . ?
Pt1A N5A 1.979(5) . ?
Pt1A N1A 1.980(5) . ?
Pt1 Cl1 2.3223(16) . ?
Pt1 N3 1.948(5) . ?
Pt1 N5 1.970(5) . ?
Pt1 N1 1.976(5) . ?
Cl1S C1S 1.758(8) . ?
Cl2S C1S 1.766(7) . ?
Cl6S C4S 1.673(10) . ?
Cl5S C4S 1.694(11) . ?
Cl3S C2S 1.732(12) . ?
Cl3S C3S 1.747(13) . ?
N3A C3A 1.362(7) . ?
N3A C2A 1.370(7) . ?
N3 C3 1.354(7) . ?
N3 C2 1.383(7) . ?
N5A H5A 0.8600 . ?
N5A C4A 1.291(8) . ?
N5 H5 0.8600 . ?
N5 C4 1.299(8) . ?
N1A H1A 0.8600 . ?
N1A C1A 1.300(7) . ?
N1 H1 0.8600 . ?
N1 C1 1.303(8) . ?
N2 C2 1.297(7) . ?
N2 C1 1.368(8) . ?
Cl4S C2S 1.722(12) . ?
Cl4S C3S 1.719(13) . ?
C3 N4 1.306(7) . ?
C3 C16 1.477(8) . ?
N4 C4 1.367(8) . ?
N4A C3A 1.305(7) . ?
N4A C4A 1.369(8) . ?
N2A C2A 1.298(8) . ?
N2A C1A 1.368(7) . ?
C2 C9 1.475(8) . ?
C17A C16A 1.470(8) . ?
C17A C22A 1.399(8) . ?
C17A C18A 1.404(9) . ?
C16 C9 1.363(8) . ?
C16 C17 1.469(8) . ?
C3A C16A 1.493(8) . ?
C9 C10 1.473(8) . ?
C2A C9A 1.486(8) . ?
C4 C23 1.529(8) . ?
C23 C24 1.515(8) . ?
C23 C26 1.527(9) . ?
C23 C25 1.538(10) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.389(8) . ?
C14A C13A 1.392(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.385(8) . ?
C11 C12 1.387(9) . ?
C1A C5A 1.534(9) . ?
C10 C15 1.396(9) . ?
C1 C5 1.520(8) . ?
C15A H15A 0.9300 . ?
C15A C10A 1.396(8) . ?
C22 H22 0.9300 . ?
C22 C17 1.407(9) . ?
C22 C21 1.384(8) . ?
C16A C9A 1.350(8) . ?
C4A C23A 1.536(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.375(9) . ?
C19 C20 1.399(9) . ?
C10A C9A 1.478(8) . ?
C10A C11A 1.394(8) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C6A C5A 1.533(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(9) . ?
C13 C12 1.378(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(9) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.391(9) . ?
C17 C18 1.397(8) . ?
C23A C24A 1.529(9) . ?
C23A C26A 1.540(8) . ?
C23A C25A 1.522(9) . ?
C22A H22A 0.9300 . ?
C22A C21A 1.385(9) . ?
C18 H18 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.379(8) . ?
C14 H14 0.9300 . ?
C12A H12A 0.9300 . ?
C5 C6 1.538(8) . ?
C5 C8 1.547(8) . ?
C5 C7 1.539(9) . ?
C21A H21A 0.9300 . ?
C21A C20A 1.378(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.378(9) . ?
C5A C7A 1.541(8) . ?
C5A C8A 1.535(9) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.384(10) . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.379(9) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C12 H12 0.9300 . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C20 H20 0.9300 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C20A H20A 0.9300 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?

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
N3A Pt1A Cl1A 178.32(14) . . ?
N3A Pt1A N5A 88.6(2) . . ?
N3A Pt1A N1A 89.2(2) . . ?
N5A Pt1A Cl1A 90.41(16) . . ?
N5A Pt1A N1A 177.0(2) . . ?
N1A Pt1A Cl1A 91.88(16) . . ?
N3 Pt1 Cl1 178.80(15) . . ?
N3 Pt1 N5 88.5(2) . . ?
N3 Pt1 N1 89.2(2) . . ?
N5 Pt1 Cl1 90.71(16) . . ?
N5 Pt1 N1 177.6(2) . . ?
N1 Pt1 Cl1 91.62(15) . . ?
C3A N3A Pt1A 125.4(4) . . ?
C3A N3A C2A 109.2(5) . . ?
C2A N3A Pt1A 125.2(4) . . ?
C3 N3 Pt1 126.3(4) . . ?
C3 N3 C2 108.8(5) . . ?
C2 N3 Pt1 124.8(4) . . ?
Pt1A N5A H5A 115.6 . . ?
C4A N5A Pt1A 128.8(4) . . ?
C4A N5A H5A 115.6 . . ?
Pt1 N5 H5 115.5 . . ?
C4 N5 Pt1 129.0(4) . . ?
C4 N5 H5 115.5 . . ?
Pt1A N1A H1A 115.9 . . ?
C1A N1A Pt1A 128.1(5) . . ?
C1A N1A H1A 115.9 . . ?
Pt1 N1 H1 115.7 . . ?
C1 N1 Pt1 128.7(4) . . ?
C1 N1 H1 115.7 . . ?
C2 N2 C1 123.6(5) . . ?
N3 C3 C16 109.0(5) . . ?
N4 C3 N3 127.3(6) . . ?
N4 C3 C16 123.6(5) . . ?
C3 N4 C4 124.0(5) . . ?
C3A N4A C4A 122.5(5) . . ?
C2A N2A C1A 123.3(5) . . ?
N3 C2 C9 108.1(5) . . ?
N2 C2 N3 128.5(6) . . ?
N2 C2 C9 123.3(5) . . ?
C22A C17A C16A 120.7(6) . . ?
C22A C17A C18A 118.7(6) . . ?
C18A C17A C16A 120.5(5) . . ?
C9 C16 C3 106.9(5) . . ?
C9 C16 C17 129.5(6) . . ?
C17 C16 C3 123.5(5) . . ?
N3A C3A C16A 108.4(5) . . ?
N4A C3A N3A 128.8(6) . . ?
N4A C3A C16A 122.7(5) . . ?
C16 C9 C2 107.1(5) . . ?
C16 C9 C10 129.4(6) . . ?
C10 C9 C2 123.4(5) . . ?
N3A C2A C9A 108.1(5) . . ?
N2A C2A N3A 128.6(6) . . ?
N2A C2A C9A 123.3(5) . . ?
N5 C4 N4 124.7(6) . . ?
N5 C4 C23 120.7(6) . . ?
N4 C4 C23 114.5(5) . . ?
C4 C23 C25 109.7(5) . . ?
C24 C23 C4 107.0(5) . . ?
C24 C23 C26 110.7(6) . . ?
C24 C23 C25 108.8(6) . . ?
C26 C23 C4 112.3(5) . . ?
C26 C23 C25 108.2(6) . . ?
C15A C14A H14A 120.4 . . ?
C15A C14A C13A 119.2(6) . . ?
C13A C14A H14A 120.4 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
N1A C1A N2A 125.6(6) . . ?
N1A C1A C5A 121.5(6) . . ?
N2A C1A C5A 112.9(5) . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 C15 119.0(6) . . ?
C15 C10 C9 120.2(5) . . ?
N1 C1 N2 125.2(6) . . ?
N1 C1 C5 120.9(5) . . ?
N2 C1 C5 113.9(5) . . ?
C14A C15A H15A 119.5 . . ?
C14A C15A C10A 120.9(6) . . ?
C10A C15A H15A 119.5 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C17 120.7(6) . . ?
C17A C16A C3A 124.3(5) . . ?
C9A C16A C17A 128.9(6) . . ?
C9A C16A C3A 106.8(5) . . ?
N5A C4A N4A 125.6(6) . . ?
N5A C4A C23A 121.1(6) . . ?
N4A C4A C23A 113.4(5) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C15A C10A C9A 120.3(5) . . ?
C11A C10A C15A 118.7(5) . . ?
C11A C10A C9A 121.0(5) . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(6) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A C14A 120.4(6) . . ?
C12A C13A H13A 119.8 . . ?
C16A C9A C2A 107.4(5) . . ?
C16A C9A C10A 129.9(6) . . ?
C10A C9A C2A 122.6(5) . . ?
C22 C17 C16 120.3(5) . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 C22 118.1(6) . . ?
C4A C23A C26A 108.9(5) . . ?
C24A C23A C4A 107.5(5) . . ?
C24A C23A C26A 109.6(5) . . ?
C25A C23A C4A 112.7(5) . . ?
C25A C23A C24A 109.7(5) . . ?
C25A C23A C26A 108.4(5) . . ?
C17A C22A H22A 120.0 . . ?
C21A C22A C17A 120.0(6) . . ?
C21A C22A H22A 120.0 . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C10A C11A H11A 119.5 . . ?
C12A C11A C10A 121.0(6) . . ?
C12A C11A H11A 119.5 . . ?
C13 C14 C15 120.2(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C13A C12A H12A 120.2 . . ?
C11A C12A C13A 119.7(6) . . ?
C11A C12A H12A 120.2 . . ?
C1 C5 C6 113.3(5) . . ?
C1 C5 C8 108.1(5) . . ?
C1 C5 C7 107.5(5) . . ?
C6 C5 C8 109.6(5) . . ?
C6 C5 C7 109.0(5) . . ?
C7 C5 C8 109.1(5) . . ?
C22A C21A H21A 119.7 . . ?
C20A C21A C22A 120.6(6) . . ?
C20A C21A H21A 119.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A C17A 120.4(6) . . ?
C19A C18A H18A 119.8 . . ?
C1A C5A C7A 109.3(5) . . ?
C1A C5A C8A 106.1(5) . . ?
C6A C5A C1A 112.7(5) . . ?
C6A C5A C7A 109.2(5) . . ?
C6A C5A C8A 110.2(5) . . ?
C8A C5A C7A 109.2(5) . . ?
C18A C19A H19A 119.9 . . ?
C18A C19A C20A 120.3(6) . . ?
C20A C19A H19A 119.9 . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5A C8A H8AA 109.5 . . ?
C5A C8A H8AB 109.5 . . ?
C5A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 H12 119.6 . . ?
Cl1S C1S Cl2S 111.9(4) . . ?
Cl1S C1S H1SA 109.2 . . ?
Cl1S C1S H1SB 109.2 . . ?
Cl2S C1S H1SA 109.2 . . ?
Cl2S C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C21A C20A C19A 120.0(7) . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C23 C26 H26D 109.5 . . ?
C23 C26 H26E 109.5 . . ?
C23 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23 C25 H25D 109.5 . . ?
C23 C25 H25E 109.5 . . ?
C23 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
Cl6S C4S Cl5S 121.7(7) . . ?
Cl6S C4S H4SA 106.9 . . ?
Cl6S C4S H4SB 106.9 . . ?
Cl5S C4S H4SA 106.9 . . ?
Cl5S C4S H4SB 106.9 . . ?
H4SA C4S H4SB 106.7 . . ?
Cl3S C2S H2SA 108.8 . . ?
Cl3S C2S H2SB 108.8 . . ?
Cl4S C2S Cl3S 113.8(8) . . ?
Cl4S C2S H2SA 108.8 . . ?
Cl4S C2S H2SB 108.8 . . ?
H2SA C2S H2SB 107.7 . . ?
Cl3S C3S H3SA 108.9 . . ?
Cl3S C3S H3SB 108.9 . . ?
Cl4S C3S Cl3S 113.2(9) . . ?
Cl4S C3S H3SA 108.9 . . ?
Cl4S C3S H3SB 108.9 . . ?
H3SA C3S H3SB 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
