# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_1_Cl2_C2H4Cl22
_database_code_depnum_ccdc_archive 'CCDC 1401547'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H46 N10 Pt, 2(C2 H4 Cl2), 2(Cl)'
_chemical_formula_sum            'C42 H54 Cl6 N10 Pt'
_chemical_formula_weight         1106.74

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.3446(5)
_cell_length_b                   9.4052(6)
_cell_length_c                   26.2178(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.274(3)
_cell_angle_gamma                90.00
_cell_volume                     2302.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2320
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.53

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    3.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            14065
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.1200
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.36
_reflns_number_total             4156
_reflns_number_gt                2652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0172P)²+18.2885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4156
_refine_ls_number_parameters     268
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.0000 0.0494(3) Uani 1 2 d S . .
N1 N 0.1779(9) -0.1214(10) 0.0138(4) 0.042(3) Uani 1 1 d . . .
N2 N -0.0940(9) -0.1867(11) -0.0159(4) 0.049(3) Uani 1 1 d . . .
H2 H -0.1773 -0.2051 -0.0029 0.059 Uiso 1 1 calc R . .
N3 N 0.3252(9) -0.3109(11) -0.0062(3) 0.048(3) Uani 1 1 d . . .
H3A H 0.3914 -0.2902 0.0174 0.057 Uiso 1 1 calc R . .
H3B H 0.3360 -0.3850 -0.0262 0.057 Uiso 1 1 calc R . .
N4 N 0.1125(8) -0.2769(9) -0.0524(3) 0.035(2) Uani 1 1 d . . .
N5 N -0.1093(8) -0.3863(9) -0.0694(3) 0.035(2) Uani 1 1 d . . .
C1 C 0.2645(11) -0.0822(13) 0.0586(5) 0.047(3) Uani 1 1 d . . .
C2 C 0.2139(11) -0.1017(11) 0.1060(4) 0.035(3) Uani 1 1 d . . .
H2A H 0.1254 -0.1492 0.1101 0.042 Uiso 1 1 calc R . .
C3 C 0.2937(14) -0.0508(11) 0.1494(5) 0.048(3) Uani 1 1 d . . .
H3 H 0.2597 -0.0647 0.1827 0.058 Uiso 1 1 calc R . .
C4 C 0.4227(12) 0.0198(14) 0.1426(5) 0.054(3) Uani 1 1 d . . .
H4 H 0.4760 0.0558 0.1714 0.064 Uiso 1 1 calc R . .
C5 C 0.4718(16) 0.0372(16) 0.0959(6) 0.088(5) Uani 1 1 d U . .
H5 H 0.5620 0.0813 0.0916 0.105 Uiso 1 1 calc R . .
C6 C 0.3900(13) -0.0096(18) 0.0532(5) 0.081(4) Uani 1 1 d U . .
H6 H 0.4222 0.0093 0.0200 0.097 Uiso 1 1 calc R . .
C7 C 0.2088(12) -0.2304(14) -0.0117(4) 0.042(3) Uani 1 1 d . . .
C8 C 0.1510(9) -0.2614(10) -0.1052(4) 0.026(2) Uani 1 1 d . . .
C9 C 0.0719(11) -0.1699(12) -0.1358(5) 0.039(3) Uani 1 1 d . . .
H9 H -0.0034 -0.1168 -0.1216 0.047 Uiso 1 1 calc R . .
C10 C 0.0995(12) -0.1539(12) -0.1859(5) 0.046(3) Uani 1 1 d . . .
H10 H 0.0434 -0.0904 -0.2065 0.056 Uiso 1 1 calc R . .
C11 C 0.2121(11) -0.2319(12) -0.2075(4) 0.037(3) Uani 1 1 d . . .
H11 H 0.2323 -0.2228 -0.2426 0.045 Uiso 1 1 calc R . .
C12 C 0.2904(10) -0.3205(12) -0.1760(4) 0.033(3) Uani 1 1 d . . .
H12 H 0.3670 -0.3725 -0.1898 0.040 Uiso 1 1 calc R . .
C13 C 0.2632(9) -0.3377(10) -0.1248(4) 0.027(2) Uani 1 1 d . . .
H13 H 0.3197 -0.4000 -0.1038 0.032 Uiso 1 1 calc R . .
C14 C -0.0377(10) -0.2807(12) -0.0444(4) 0.038(3) Uani 1 1 d . . .
C15 C -0.2657(10) -0.3714(14) -0.0826(4) 0.051(4) Uani 1 1 d . . .
H15A H -0.3000 -0.2769 -0.0717 0.061 Uiso 1 1 calc R . .
H15B H -0.3203 -0.4453 -0.0647 0.061 Uiso 1 1 calc R . .
C16 C -0.2879(11) -0.3877(11) -0.1393(4) 0.040(3) Uani 1 1 d . . .
H16A H -0.2409 -0.3076 -0.1565 0.048 Uiso 1 1 calc R . .
H16B H -0.3917 -0.3831 -0.1483 0.048 Uiso 1 1 calc R . .
C17 C -0.2284(11) -0.5266(11) -0.1589(4) 0.041(3) Uani 1 1 d . . .
H17A H -0.2811 -0.6075 -0.1445 0.050 Uiso 1 1 calc R . .
H17B H -0.2409 -0.5304 -0.1966 0.050 Uiso 1 1 calc R . .
C18 C -0.0716(11) -0.5378(10) -0.1436(4) 0.037(3) Uani 1 1 d . . .
H18A H -0.0179 -0.4634 -0.1615 0.044 Uiso 1 1 calc R . .
H18B H -0.0350 -0.6315 -0.1542 0.044 Uiso 1 1 calc R . .
C19 C -0.0458(10) -0.5207(11) -0.0867(4) 0.035(3) Uani 1 1 d . . .
H19A H -0.0890 -0.6017 -0.0687 0.042 Uiso 1 1 calc R . .
H19B H 0.0585 -0.5207 -0.0783 0.042 Uiso 1 1 calc R . .
Cl2 Cl 0.4542(4) -0.7082(5) -0.23159(14) 0.0851(13) Uani 1 1 d . . .
Cl3 Cl 0.1149(4) -0.7998(4) -0.22281(15) 0.0685(10) Uani 1 1 d . . .
C20 C 0.3619(14) -0.7126(14) -0.1747(5) 0.056(4) Uani 1 1 d . . .
H20A H 0.4319 -0.7262 -0.1458 0.068 Uiso 1 1 calc R . .
H20B H 0.3144 -0.6197 -0.1700 0.068 Uiso 1 1 calc R . .
C21 C 0.2531(14) -0.8262(16) -0.1734(6) 0.078(5) Uani 1 1 d . . .
H21A H 0.2094 -0.8267 -0.1396 0.094 Uiso 1 1 calc R . .
H21B H 0.2995 -0.9196 -0.1783 0.094 Uiso 1 1 calc R . .
Cl1 Cl 0.3542(2) -0.6520(3) -0.04612(10) 0.0304(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 2.000(9) 3 ?
Pt1 N2 2.000(9) . yes
Pt1 N1 2.037(9) . yes
Pt1 N1 2.037(9) 3 ?
N1 C7 1.263(14) . yes
N1 C1 1.448(14) . yes
N2 C14 1.282(13) . ?yes
N2 H2 0.8800 . ?
N3 C7 1.328(14) . yes
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C14 1.428(12) . yes
N4 C7 1.436(13) . yes
N4 C8 1.453(12) . yes
N5 C14 1.353(12) . yes
N5 C19 1.476(13) . yes
N5 C15 1.495(13) . yes
C1 C2 1.360(15) . ?
C1 C6 1.370(15) . ?
C2 C3 1.417(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.394(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.333(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(17) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.372(14) . ?
C8 C13 1.386(13) . ?
C9 C10 1.358(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.419(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.503(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.517(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.508(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.510(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
Cl2 C20 1.752(12) . ?
Cl3 C21 1.810(13) . ?
C20 C21 1.476(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N2 180.0 3 . ?
N2 Pt1 N1 96.1(4) 3 . ?
N2 Pt1 N1 83.9(4) . . ?
N2 Pt1 N1 83.9(4) 3 3 ?
N2 Pt1 N1 96.1(4) . 3 ?
N1 Pt1 N1 180.0 . 3 ?
C7 N1 C1 120.3(10) . . ?
C7 N1 Pt1 124.3(8) . . ?
C1 N1 Pt1 115.2(7) . . ?
C14 N2 Pt1 122.7(7) . . ?
C14 N2 H2 118.7 . . ?
Pt1 N2 H2 118.7 . . ?
C7 N3 H3A 120.0 . . ?
C7 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C14 N4 C7 119.4(9) . . ?
C14 N4 C8 115.1(8) . . ?
C7 N4 C8 120.4(7) . . ?
C14 N5 C19 125.5(9) . . ?
C14 N5 C15 120.2(9) . . ?
C19 N5 C15 114.2(8) . . ?
C2 C1 C6 119.4(11) . . ?
C2 C1 N1 120.3(9) . . ?
C6 C1 N1 119.8(11) . . ?
C1 C2 C3 119.8(10) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 119.2(11) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 120.4(12) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.9(13) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.1(13) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N1 C7 N3 127.5(10) . . ?
N1 C7 N4 119.3(11) . . ?
N3 C7 N4 113.2(10) . . ?
C9 C8 C13 120.4(10) . . ?
C9 C8 N4 118.1(9) . . ?
C13 C8 N4 121.4(9) . . ?
C10 C9 C8 121.1(11) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.1(11) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 117.5(11) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 122.9(10) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C8 118.0(10) . . ?
C12 C13 H13 121.0 . . ?
C8 C13 H13 121.0 . . ?
N2 C14 N5 125.6(9) . . ?
N2 C14 N4 119.7(9) . . ?
N5 C14 N4 114.7(9) . . ?
N5 C15 C16 108.4(9) . . ?
N5 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
N5 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C15 C16 C17 112.6(10) . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 109.6(8) . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C19 111.8(9) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N5 C19 C18 110.2(8) . . ?
N5 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
N5 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 Cl2 113.6(10) . . ?
C21 C20 H20A 108.9 . . ?
Cl2 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
Cl2 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 Cl3 110.9(10) . . ?
C20 C21 H21A 109.5 . . ?
Cl3 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
Cl3 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?

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
N2 Pt1 N1 C7 -142.9(9) 3 . . . ?
N2 Pt1 N1 C7 37.1(9) . . . . ?
N1 Pt1 N1 C7 -3(2) 3 . . . ?
N2 Pt1 N1 C1 42.3(8) 3 . . . ?
N2 Pt1 N1 C1 -137.7(8) . . . . ?
N1 Pt1 N1 C1 -177(2) 3 . . . ?
N2 Pt1 N2 C14 74(2) 3 . . . ?
N1 Pt1 N2 C14 -46.5(10) . . . . ?
N1 Pt1 N2 C14 133.5(10) 3 . . . ?
C7 N1 C1 C2 -106.8(13) . . . . ?
Pt1 N1 C1 C2 68.3(13) . . . . ?
C7 N1 C1 C6 81.2(17) . . . . ?
Pt1 N1 C1 C6 -103.8(12) . . . . ?
C6 C1 C2 C3 -2.0(19) . . . . ?
N1 C1 C2 C3 -174.1(10) . . . . ?
C1 C2 C3 C4 0.6(16) . . . . ?
C2 C3 C4 C5 -1.2(19) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C2 C1 C6 C5 4(2) . . . . ?
N1 C1 C6 C5 176.2(14) . . . . ?
C4 C5 C6 C1 -5(3) . . . . ?
C1 N1 C7 N3 -8.3(18) . . . . ?
Pt1 N1 C7 N3 177.1(8) . . . . ?
C1 N1 C7 N4 172.7(9) . . . . ?
Pt1 N1 C7 N4 -1.9(14) . . . . ?
C14 N4 C7 N1 -44.2(15) . . . . ?
C8 N4 C7 N1 109.1(11) . . . . ?
C14 N4 C7 N3 136.6(10) . . . . ?
C8 N4 C7 N3 -70.0(13) . . . . ?
C14 N4 C8 C9 40.3(12) . . . . ?
C7 N4 C8 C9 -114.1(11) . . . . ?
C14 N4 C8 C13 -139.0(9) . . . . ?
C7 N4 C8 C13 66.6(13) . . . . ?
C13 C8 C9 C10 1.3(15) . . . . ?
N4 C8 C9 C10 -177.9(9) . . . . ?
C8 C9 C10 C11 -0.3(16) . . . . ?
C9 C10 C11 C12 -0.7(16) . . . . ?
C10 C11 C12 C13 0.8(15) . . . . ?
C11 C12 C13 C8 0.2(15) . . . . ?
C9 C8 C13 C12 -1.2(14) . . . . ?
N4 C8 C13 C12 178.0(8) . . . . ?
Pt1 N2 C14 N5 -158.4(9) . . . . ?
Pt1 N2 C14 N4 20.4(16) . . . . ?
C19 N5 C14 N2 -157.2(11) . . . . ?
C15 N5 C14 N2 24.0(17) . . . . ?
C19 N5 C14 N4 23.9(15) . . . . ?
C15 N5 C14 N4 -154.9(9) . . . . ?
C7 N4 C14 N2 34.3(16) . . . . ?
C8 N4 C14 N2 -120.4(11) . . . . ?
C7 N4 C14 N5 -146.7(10) . . . . ?
C8 N4 C14 N5 58.6(13) . . . . ?
C14 N5 C15 C16 122.6(10) . . . . ?
C19 N5 C15 C16 -56.3(12) . . . . ?
N5 C15 C16 C17 55.8(11) . . . . ?
C15 C16 C17 C18 -56.4(11) . . . . ?
C16 C17 C18 C19 54.8(11) . . . . ?
C14 N5 C19 C18 -122.7(10) . . . . ?
C15 N5 C19 C18 56.2(11) . . . . ?
C17 C18 C19 N5 -54.7(10) . . . . ?
Cl2 C20 C21 Cl3 -62.7(13) . . . . ?

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
N2 H2 Cl1 0.88 2.52 3.343(9) 155.7 3_545 yes
N3 H3A Cl1 0.88 2.52 3.264(9) 142.2 3_645 yes
N3 H3B Cl1 0.88 2.57 3.389(10) 154.7 . yes
C13 H13 N3 0.95 2.69 3.150(13) 110.4 . yes
C13 H13 Cl1 0.95 2.82 3.685(11) 151.3 . yes
C18 H18B Cl3 0.99 2.81 3.703(11) 150.3 . yes
C20 H20A Cl1 0.99 2.83 3.423(12) 119.4 . yes

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.143

# start Validation Reply Form
_vrf_PUBL411_GLOBAL              
;
PROBLEM: Short Inter H...H Contact  H6     ..  H6      ..       1.83 Ang.
RESPONSE: The aromatic ring (C1-C6) is slightly disordered. No disorder model
was applied for the final structure refinement. 
;
# 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_1_Cl2_CH2Cl22
_database_code_depnum_ccdc_archive 'CCDC 1401548'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H46 N10 Pt, 2(C H2 Cl2), 2(Cl)'
_chemical_formula_sum            'C40 H50 Cl6 N10 Pt'
_chemical_formula_weight         1078.69

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9443(5)
_cell_length_b                   13.0808(5)
_cell_length_c                   15.1903(6)
_cell_angle_alpha                109.653(2)
_cell_angle_beta                 113.249(2)
_cell_angle_gamma                92.700(2)
_cell_volume                     2176.92(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7414
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      26.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_T_max  0.8169
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            21401
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7299
_reflns_number_gt                5113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond v.3.2f (Brandenburg, 2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0371P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7299
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.73488(3) 0.25568(3) 0.50623(3) 0.02038(13) Uani 1 1 d . . .
Cl1 Cl 0.72012(18) -0.15376(17) 0.39738(18) 0.0228(5) Uani 1 1 d . . .
Cl2 Cl 0.81707(18) 0.65070(18) 0.60397(18) 0.0242(5) Uani 1 1 d . . .
Cl3 Cl 0.5587(2) -0.0794(2) 0.1343(2) 0.0430(7) Uani 1 1 d . . .
Cl4 Cl 0.4705(2) -0.3186(2) 0.0326(2) 0.0531(8) Uani 1 1 d . . .
Cl5 Cl 1.0561(2) 0.8139(2) 0.9722(2) 0.0494(7) Uani 1 1 d . . .
Cl6 Cl 0.9665(2) 0.5767(2) 0.8513(2) 0.0470(7) Uani 1 1 d . . .
N1B N 0.5934(6) 0.2325(5) 0.5281(6) 0.0185(17) Uani 1 1 d . . .
N2B N 0.6792(6) 0.3868(5) 0.4788(6) 0.0184(17) Uani 1 1 d . . .
H2B H 0.7272 0.4514 0.5100 0.022 Uiso 1 1 calc R . .
N3B N 0.3959(6) 0.2319(6) 0.4753(6) 0.0230(18) Uani 1 1 d . . .
H3NA H 0.3917 0.2076 0.5214 0.028 Uiso 1 1 calc R . .
H3NB H 0.3343 0.2454 0.4322 0.028 Uiso 1 1 calc R . .
N4B N 0.5350(6) 0.4468(6) 0.3668(6) 0.0219(18) Uani 1 1 d . . .
N5B N 0.4883(6) 0.2877(6) 0.3916(6) 0.0197(17) Uani 1 1 d . . .
N1 N 0.8733(6) 0.2761(6) 0.4813(6) 0.0231(18) Uani 1 1 d . . .
N2 N 0.7936(6) 0.1245(6) 0.5350(6) 0.0212(18) Uani 1 1 d . . .
H2 H 0.7449 0.0607 0.5067 0.025 Uiso 1 1 calc R . .
N3 N 1.0678(6) 0.2713(6) 0.5222(6) 0.0212(18) Uani 1 1 d . . .
H3A H 1.0666 0.2943 0.4737 0.025 Uiso 1 1 calc R . .
H3B H 1.1315 0.2572 0.5619 0.025 Uiso 1 1 calc R . .
N5 N 0.9382(6) 0.0605(6) 0.6388(6) 0.0205(18) Uani 1 1 d . . .
N4 N 0.9839(6) 0.2203(6) 0.6148(6) 0.0191(17) Uani 1 1 d . . .
C1B C 0.6085(7) 0.2100(7) 0.6188(7) 0.018(2) Uani 1 1 d . . .
C2B C 0.6956(8) 0.2791(8) 0.7143(7) 0.026(2) Uani 1 1 d . . .
H2BA H 0.7379 0.3441 0.7197 0.032 Uiso 1 1 calc R . .
C3B C 0.7221(8) 0.2550(8) 0.8017(8) 0.031(2) Uani 1 1 d . . .
H3CA H 0.7825 0.3025 0.8666 0.037 Uiso 1 1 calc R . .
C4B C 0.6596(9) 0.1610(9) 0.7934(9) 0.036(3) Uani 1 1 d . . .
H4B H 0.6779 0.1430 0.8527 0.043 Uiso 1 1 calc R . .
C5B C 0.5715(9) 0.0938(9) 0.7005(9) 0.038(3) Uani 1 1 d . . .
H5B H 0.5284 0.0300 0.6962 0.046 Uiso 1 1 calc R . .
C6B C 0.5439(8) 0.1175(8) 0.6116(8) 0.033(3) Uani 1 1 d . . .
H6B H 0.4819 0.0710 0.5474 0.040 Uiso 1 1 calc R . .
C7B C 0.4945(8) 0.2482(7) 0.4707(7) 0.023(2) Uani 1 1 d . . .
C8B C 0.4296(8) 0.2146(7) 0.2830(7) 0.021(2) Uani 1 1 d . . .
C13B C 0.3125(8) 0.1739(7) 0.2334(8) 0.025(2) Uani 1 1 d . . .
H13B H 0.2673 0.1895 0.2709 0.030 Uiso 1 1 calc R . .
C12B C 0.2617(8) 0.1094(8) 0.1271(8) 0.031(2) Uani 1 1 d . . .
H12B H 0.1817 0.0781 0.0927 0.037 Uiso 1 1 calc R . .
C11B C 0.3247(8) 0.0903(7) 0.0712(8) 0.032(3) Uani 1 1 d . . .
H11B H 0.2883 0.0484 -0.0016 0.038 Uiso 1 1 calc R . .
C10B C 0.4419(9) 0.1327(8) 0.1216(8) 0.032(2) Uani 1 1 d . . .
H10B H 0.4861 0.1202 0.0832 0.038 Uiso 1 1 calc R . .
C9B C 0.4953(8) 0.1934(7) 0.2282(7) 0.026(2) Uani 1 1 d . . .
H9B H 0.5762 0.2202 0.2632 0.032 Uiso 1 1 calc R . .
C14B C 0.5725(8) 0.3781(7) 0.4152(7) 0.020(2) Uani 1 1 d . . .
C19B C 0.4168(7) 0.4614(7) 0.3255(7) 0.020(2) Uani 1 1 d . . .
H19A H 0.4142 0.5392 0.3616 0.024 Uiso 1 1 calc R . .
H19B H 0.3690 0.4127 0.3388 0.024 Uiso 1 1 calc R . .
C18B C 0.3677(7) 0.4339(7) 0.2093(7) 0.025(2) Uani 1 1 d . . .
H18A H 0.2902 0.4513 0.1847 0.030 Uiso 1 1 calc R . .
H18B H 0.3600 0.3535 0.1721 0.030 Uiso 1 1 calc R . .
C17B C 0.4456(7) 0.5004(8) 0.1843(8) 0.029(2) Uani 1 1 d . . .
H17A H 0.4160 0.4763 0.1080 0.035 Uiso 1 1 calc R . .
H17B H 0.4452 0.5803 0.2136 0.035 Uiso 1 1 calc R . .
C16B C 0.5671(7) 0.4826(7) 0.2297(7) 0.025(2) Uani 1 1 d . . .
H16A H 0.6176 0.5291 0.2169 0.031 Uiso 1 1 calc R . .
H16B H 0.5685 0.4039 0.1953 0.031 Uiso 1 1 calc R . .
C15B C 0.6119(7) 0.5130(7) 0.3467(7) 0.026(2) Uani 1 1 d . . .
H15A H 0.6903 0.4985 0.3751 0.031 Uiso 1 1 calc R . .
H15B H 0.6158 0.5929 0.3819 0.031 Uiso 1 1 calc R . .
C1 C 0.8547(7) 0.2943(7) 0.3867(7) 0.019(2) Uani 1 1 d . . .
C6 C 0.8797(7) 0.4012(8) 0.3937(8) 0.030(2) Uani 1 1 d . . .
H6 H 0.9113 0.4622 0.4588 0.036 Uiso 1 1 calc R . .
C5 C 0.8568(8) 0.4167(9) 0.3013(9) 0.040(3) Uani 1 1 d . . .
H5 H 0.8748 0.4894 0.3043 0.048 Uiso 1 1 calc R . .
C4 C 0.8090(8) 0.3293(9) 0.2066(9) 0.037(3) Uani 1 1 d . . .
H4 H 0.7947 0.3408 0.1447 0.044 Uiso 1 1 calc R . .
C3 C 0.7820(8) 0.2240(9) 0.2033(8) 0.036(3) Uani 1 1 d . . .
H3 H 0.7464 0.1629 0.1383 0.043 Uiso 1 1 calc R . .
C2 C 0.8063(7) 0.2070(7) 0.2943(7) 0.026(2) Uani 1 1 d . . .
H2A H 0.7891 0.1343 0.2916 0.032 Uiso 1 1 calc R . .
C7 C 0.9737(8) 0.2578(7) 0.5355(7) 0.018(2) Uani 1 1 d . . .
C8 C 1.0533(8) 0.2906(7) 0.7234(7) 0.023(2) Uani 1 1 d . . .
C13 C 0.9986(8) 0.3077(7) 0.7890(8) 0.029(2) Uani 1 1 d . . .
H13 H 0.9191 0.2768 0.7609 0.035 Uiso 1 1 calc R . .
C12 C 1.0600(8) 0.3695(8) 0.8945(8) 0.030(2) Uani 1 1 d . . .
H12 H 1.0234 0.3790 0.9392 0.037 Uiso 1 1 calc R . .
C11 C 1.1741(9) 0.4170(8) 0.9344(8) 0.033(3) Uani 1 1 d . . .
H11 H 1.2164 0.4610 1.0065 0.040 Uiso 1 1 calc R . .
C10 C 1.2269(8) 0.4002(7) 0.8688(7) 0.026(2) Uani 1 1 d . . .
H10 H 1.3054 0.4344 0.8966 0.032 Uiso 1 1 calc R . .
C9 C 1.1690(7) 0.3355(7) 0.7644(7) 0.019(2) Uani 1 1 d . . .
H9 H 1.2078 0.3218 0.7213 0.023 Uiso 1 1 calc R . .
C14 C 0.9003(8) 0.1309(7) 0.5935(7) 0.019(2) Uani 1 1 d . . .
C15 C 0.8621(7) -0.0053(7) 0.6610(7) 0.027(2) Uani 1 1 d . . .
H15C H 0.8517 -0.0856 0.6213 0.032 Uiso 1 1 calc R . .
H15D H 0.7856 0.0146 0.6403 0.032 Uiso 1 1 calc R . .
C16 C 0.9181(7) 0.0203(8) 0.7773(7) 0.027(2) Uani 1 1 d . . .
H16C H 0.9233 0.0997 0.8159 0.033 Uiso 1 1 calc R . .
H16D H 0.8694 -0.0243 0.7934 0.033 Uiso 1 1 calc R . .
C17 C 1.0366(8) -0.0051(8) 0.8126(7) 0.031(2) Uani 1 1 d . . .
H17C H 1.0315 -0.0856 0.7785 0.037 Uiso 1 1 calc R . .
H17D H 1.0718 0.0151 0.8887 0.037 Uiso 1 1 calc R . .
C18 C 1.1117(7) 0.0609(7) 0.7848(7) 0.024(2) Uani 1 1 d . . .
H18C H 1.1246 0.1411 0.8259 0.029 Uiso 1 1 calc R . .
H18D H 1.1874 0.0394 0.8029 0.029 Uiso 1 1 calc R . .
C19 C 1.0550(7) 0.0392(7) 0.6701(7) 0.022(2) Uani 1 1 d . . .
H19C H 1.1014 0.0878 0.6553 0.026 Uiso 1 1 calc R . .
H19D H 1.0520 -0.0388 0.6292 0.026 Uiso 1 1 calc R . .
C21 C 0.5818(9) -0.2114(8) 0.1347(8) 0.046(3) Uani 1 1 d . . .
H21A H 0.6548 -0.2224 0.1297 0.055 Uiso 1 1 calc R . .
H21B H 0.5896 -0.2141 0.2013 0.055 Uiso 1 1 calc R . .
C20 C 0.9534(9) 0.7104(8) 0.8568(8) 0.045(3) Uani 1 1 d . . .
H20A H 0.8757 0.7205 0.8499 0.053 Uiso 1 1 calc R . .
H20B H 0.9612 0.7189 0.7972 0.053 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 1.997(7) . yes
Pt1 N2B 1.999(6) . yes
Pt1 N1B 2.014(6) . yes
Pt1 N2 2.019(6) . yes
Cl3 C21 1.767(9) . ?
Cl4 C21 1.741(10) . ?
Cl5 C20 1.752(11) . ?
Cl6 C20 1.743(9) . ?
N1B C7B 1.306(11) . yes
N1B C1B 1.445(10) . yes
N2B C14B 1.309(10) . yes
N2B H2B 0.8800 . ?
N3B C7B 1.317(10) . yes
N3B H3NA 0.8800 . ?
N3B H3NB 0.8800 . ?
N4B C14B 1.336(10) . yes
N4B C19B 1.457(10) . yes
N4B C15B 1.473(10) . yes
N5B C14B 1.414(10) . yes
N5B C7B 1.435(10) . yes
N5B C8B 1.448(11) . yes
N1 C7 1.319(10) . yes
N1 C1 1.463(10) . yes
N2 C14 1.294(10) . yes
N2 H2 0.8800 . ?
N3 C7 1.324(10) . yes
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N5 C14 1.329(9) . yes
N5 C19 1.467(10) . yes
N5 C15 1.485(10) . yes
N4 C7 1.410(10) . yes
N4 C14 1.411(10) . yes
N4 C8 1.451(11) . yes
C1B C6B 1.385(12) . ?
C1B C2B 1.387(12) . ?
C2B C3B 1.384(12) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.379(13) . ?
C3B H3CA 0.9500 . ?
C4B C5B 1.365(14) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.401(13) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C8B C13B 1.379(12) . ?
C8B C9B 1.385(11) . ?
C13B C12B 1.395(12) . ?
C13B H13B 0.9500 . ?
C12B C11B 1.368(12) . ?
C12B H12B 0.9500 . ?
C11B C10B 1.383(12) . ?
C11B H11B 0.9500 . ?
C10B C9B 1.389(13) . ?
C10B H10B 0.9500 . ?
C9B H9B 0.9500 . ?
C19B C18B 1.521(11) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C18B C17B 1.536(11) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C17B C16B 1.513(12) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C16B C15B 1.531(12) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C1 C2 1.351(12) . ?
C1 C6 1.379(11) . ?
C6 C5 1.403(12) . ?
C6 H6 0.9500 . ?
C5 C4 1.372(14) . ?
C5 H5 0.9500 . ?
C4 C3 1.384(13) . ?
C4 H4 0.9500 . ?
C3 C2 1.388(12) . ?
C3 H3 0.9500 . ?
C2 H2A 0.9500 . ?
C8 C9 1.382(12) . ?
C8 C13 1.402(12) . ?
C13 C12 1.385(13) . ?
C13 H13 0.9500 . ?
C12 C11 1.374(12) . ?
C12 H12 0.9500 . ?
C11 C10 1.383(12) . ?
C11 H11 0.9500 . ?
C10 C9 1.375(12) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C15 C16 1.526(12) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16 C17 1.506(12) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C17 C18 1.536(11) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C18 C19 1.515(11) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N2B 95.3(3) . . ?
N1 Pt1 N1B 178.7(3) . . ?
N2B Pt1 N1B 84.9(3) . . ?
N1 Pt1 N2 84.0(3) . . ?
N2B Pt1 N2 179.1(3) . . ?
N1B Pt1 N2 95.8(3) . . ?
C7B N1B C1B 120.3(7) . . ?
C7B N1B Pt1 122.6(6) . . ?
C1B N1B Pt1 116.8(5) . . ?
C14B N2B Pt1 121.1(6) . . ?
C14B N2B H2B 119.5 . . ?
Pt1 N2B H2B 119.5 . . ?
C7B N3B H3NA 120.0 . . ?
C7B N3B H3NB 120.0 . . ?
H3NA N3B H3NB 120.0 . . ?
C14B N4B C19B 125.1(7) . . ?
C14B N4B C15B 121.7(7) . . ?
C19B N4B C15B 113.2(7) . . ?
C14B N5B C7B 120.0(7) . . ?
C14B N5B C8B 115.1(7) . . ?
C7B N5B C8B 120.4(7) . . ?
C7 N1 C1 119.1(7) . . ?
C7 N1 Pt1 123.8(6) . . ?
C1 N1 Pt1 116.4(5) . . ?
C14 N2 Pt1 122.4(6) . . ?
C14 N2 H2 118.8 . . ?
Pt1 N2 H2 118.8 . . ?
C7 N3 H3A 120.0 . . ?
C7 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C14 N5 C19 124.6(7) . . ?
C14 N5 C15 121.3(7) . . ?
C19 N5 C15 114.1(6) . . ?
C7 N4 C14 119.3(7) . . ?
C7 N4 C8 121.0(7) . . ?
C14 N4 C8 116.6(7) . . ?
C6B C1B C2B 119.5(9) . . ?
C6B C1B N1B 121.8(8) . . ?
C2B C1B N1B 118.6(8) . . ?
C3B C2B C1B 121.1(9) . . ?
C3B C2B H2BA 119.4 . . ?
C1B C2B H2BA 119.4 . . ?
C4B C3B C2B 119.1(10) . . ?
C4B C3B H3CA 120.5 . . ?
C2B C3B H3CA 120.5 . . ?
C5B C4B C3B 120.4(9) . . ?
C5B C4B H4B 119.8 . . ?
C3B C4B H4B 119.8 . . ?
C4B C5B C6B 121.0(9) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C1B C6B C5B 118.8(10) . . ?
C1B C6B H6B 120.6 . . ?
C5B C6B H6B 120.6 . . ?
N1B C7B N3B 127.9(8) . . ?
N1B C7B N5B 118.3(8) . . ?
N3B C7B N5B 113.8(8) . . ?
C13B C8B C9B 120.8(9) . . ?
C13B C8B N5B 122.3(8) . . ?
C9B C8B N5B 116.8(8) . . ?
C8B C13B C12B 118.6(9) . . ?
C8B C13B H13B 120.7 . . ?
C12B C13B H13B 120.7 . . ?
C11B C12B C13B 121.4(9) . . ?
C11B C12B H12B 119.3 . . ?
C13B C12B H12B 119.3 . . ?
C12B C11B C10B 119.4(9) . . ?
C12B C11B H11B 120.3 . . ?
C10B C11B H11B 120.3 . . ?
C11B C10B C9B 120.3(9) . . ?
C11B C10B H10B 119.8 . . ?
C9B C10B H10B 119.8 . . ?
C8B C9B C10B 119.4(9) . . ?
C8B C9B H9B 120.3 . . ?
C10B C9B H9B 120.3 . . ?
N2B C14B N4B 125.3(8) . . ?
N2B C14B N5B 118.9(7) . . ?
N4B C14B N5B 115.7(7) . . ?
N4B C19B C18B 111.4(7) . . ?
N4B C19B H19A 109.4 . . ?
C18B C19B H19A 109.4 . . ?
N4B C19B H19B 109.4 . . ?
C18B C19B H19B 109.4 . . ?
H19A C19B H19B 108.0 . . ?
C19B C18B C17B 111.0(8) . . ?
C19B C18B H18A 109.4 . . ?
C17B C18B H18A 109.4 . . ?
C19B C18B H18B 109.4 . . ?
C17B C18B H18B 109.4 . . ?
H18A C18B H18B 108.0 . . ?
C16B C17B C18B 110.0(7) . . ?
C16B C17B H17A 109.7 . . ?
C18B C17B H17A 109.7 . . ?
C16B C17B H17B 109.7 . . ?
C18B C17B H17B 109.7 . . ?
H17A C17B H17B 108.2 . . ?
C17B C16B C15B 110.5(7) . . ?
C17B C16B H16A 109.6 . . ?
C15B C16B H16A 109.6 . . ?
C17B C16B H16B 109.6 . . ?
C15B C16B H16B 109.6 . . ?
H16A C16B H16B 108.1 . . ?
N4B C15B C16B 109.9(7) . . ?
N4B C15B H15A 109.7 . . ?
C16B C15B H15A 109.7 . . ?
N4B C15B H15B 109.7 . . ?
C16B C15B H15B 109.7 . . ?
H15A C15B H15B 108.2 . . ?
C2 C1 C6 121.8(9) . . ?
C2 C1 N1 119.1(8) . . ?
C6 C1 N1 118.9(8) . . ?
C1 C6 C5 117.7(10) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C4 C5 C6 121.6(9) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C4 C3 118.5(9) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C3 C2 120.5(10) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C1 C2 C3 119.8(9) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
N1 C7 N3 125.7(7) . . ?
N1 C7 N4 118.4(8) . . ?
N3 C7 N4 115.9(7) . . ?
C9 C8 C13 119.8(9) . . ?
C9 C8 N4 123.6(8) . . ?
C13 C8 N4 116.6(8) . . ?
C12 C13 C8 120.3(9) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C11 C12 C13 119.7(9) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C11 C10 119.5(10) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C9 C10 C11 121.9(9) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C9 C8 118.7(8) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C14 N5 124.7(8) . . ?
N2 C14 N4 119.0(7) . . ?
N5 C14 N4 116.3(7) . . ?
N5 C15 C16 108.1(7) . . ?
N5 C15 H15C 110.1 . . ?
C16 C15 H15C 110.1 . . ?
N5 C15 H15D 110.1 . . ?
C16 C15 H15D 110.1 . . ?
H15C C15 H15D 108.4 . . ?
C17 C16 C15 111.7(8) . . ?
C17 C16 H16C 109.3 . . ?
C15 C16 H16C 109.3 . . ?
C17 C16 H16D 109.3 . . ?
C15 C16 H16D 109.3 . . ?
H16C C16 H16D 107.9 . . ?
C16 C17 C18 109.6(7) . . ?
C16 C17 H17C 109.7 . . ?
C18 C17 H17C 109.7 . . ?
C16 C17 H17D 109.7 . . ?
C18 C17 H17D 109.7 . . ?
H17C C17 H17D 108.2 . . ?
C19 C18 C17 111.0(7) . . ?
C19 C18 H18C 109.4 . . ?
C17 C18 H18C 109.4 . . ?
C19 C18 H18D 109.4 . . ?
C17 C18 H18D 109.4 . . ?
H18C C18 H18D 108.0 . . ?
N5 C19 C18 110.8(7) . . ?
N5 C19 H19C 109.5 . . ?
C18 C19 H19C 109.5 . . ?
N5 C19 H19D 109.5 . . ?
C18 C19 H19D 109.5 . . ?
H19C C19 H19D 108.1 . . ?
Cl4 C21 Cl3 112.4(5) . . ?
Cl4 C21 H21A 109.1 . . ?
Cl3 C21 H21A 109.1 . . ?
Cl4 C21 H21B 109.1 . . ?
Cl3 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
Cl6 C20 Cl5 113.0(5) . . ?
Cl6 C20 H20A 109.0 . . ?
Cl5 C20 H20A 109.0 . . ?
Cl6 C20 H20B 109.0 . . ?
Cl5 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pt1 N1B C7B -59(13) . . . . ?
N2B Pt1 N1B C7B 39.2(7) . . . . ?
N2 Pt1 N1B C7B -141.3(7) . . . . ?
N1 Pt1 N1B C1B 128(13) . . . . ?
N2B Pt1 N1B C1B -133.7(6) . . . . ?
N2 Pt1 N1B C1B 45.8(6) . . . . ?
N1 Pt1 N2B C14B 130.3(7) . . . . ?
N1B Pt1 N2B C14B -48.5(7) . . . . ?
N2 Pt1 N2B C14B 166(19) . . . . ?
N2B Pt1 N1 C7 142.3(7) . . . . ?
N1B Pt1 N1 C7 -119(13) . . . . ?
N2 Pt1 N1 C7 -37.2(7) . . . . ?
N2B Pt1 N1 C1 -48.1(6) . . . . ?
N1B Pt1 N1 C1 50(13) . . . . ?
N2 Pt1 N1 C1 132.4(6) . . . . ?
N1 Pt1 N2 C14 46.3(7) . . . . ?
N2B Pt1 N2 C14 11(20) . . . . ?
N1B Pt1 N2 C14 -135.0(7) . . . . ?
C7B N1B C1B C6B 61.1(11) . . . . ?
Pt1 N1B C1B C6B -125.8(7) . . . . ?
C7B N1B C1B C2B -123.5(9) . . . . ?
Pt1 N1B C1B C2B 49.6(9) . . . . ?
C6B C1B C2B C3B 2.5(12) . . . . ?
N1B C1B C2B C3B -173.1(7) . . . . ?
C1B C2B C3B C4B -0.6(12) . . . . ?
C2B C3B C4B C5B -1.1(13) . . . . ?
C3B C4B C5B C6B 1.0(14) . . . . ?
C2B C1B C6B C5B -2.5(12) . . . . ?
N1B C1B C6B C5B 172.8(7) . . . . ?
C4B C5B C6B C1B 0.9(13) . . . . ?
C1B N1B C7B N3B -10.0(14) . . . . ?
Pt1 N1B C7B N3B 177.3(7) . . . . ?
C1B N1B C7B N5B 170.1(7) . . . . ?
Pt1 N1B C7B N5B -2.5(11) . . . . ?
C14B N5B C7B N1B -46.8(11) . . . . ?
C8B N5B C7B N1B 108.3(10) . . . . ?
C14B N5B C7B N3B 133.3(8) . . . . ?
C8B N5B C7B N3B -71.6(10) . . . . ?
C14B N5B C8B C13B -137.2(8) . . . . ?
C7B N5B C8B C13B 66.6(11) . . . . ?
C14B N5B C8B C9B 38.1(10) . . . . ?
C7B N5B C8B C9B -118.1(8) . . . . ?
C9B C8B C13B C12B 1.0(12) . . . . ?
N5B C8B C13B C12B 176.1(8) . . . . ?
C8B C13B C12B C11B -2.9(13) . . . . ?
C13B C12B C11B C10B 2.2(13) . . . . ?
C12B C11B C10B C9B 0.4(13) . . . . ?
C13B C8B C9B C10B 1.5(12) . . . . ?
N5B C8B C9B C10B -173.8(8) . . . . ?
C11B C10B C9B C8B -2.3(13) . . . . ?
Pt1 N2B C14B N4B -158.0(6) . . . . ?
Pt1 N2B C14B N5B 20.0(10) . . . . ?
C19B N4B C14B N2B -158.2(8) . . . . ?
C15B N4B C14B N2B 24.3(13) . . . . ?
C19B N4B C14B N5B 23.7(12) . . . . ?
C15B N4B C14B N5B -153.8(8) . . . . ?
C7B N5B C14B N2B 37.1(11) . . . . ?
C8B N5B C14B N2B -119.3(8) . . . . ?
C7B N5B C14B N4B -144.7(8) . . . . ?
C8B N5B C14B N4B 58.9(9) . . . . ?
C14B N4B C19B C18B -121.0(9) . . . . ?
C15B N4B C19B C18B 56.7(9) . . . . ?
N4B C19B C18B C17B -53.9(9) . . . . ?
C19B C18B C17B C16B 54.1(10) . . . . ?
C18B C17B C16B C15B -55.9(10) . . . . ?
C14B N4B C15B C16B 119.7(8) . . . . ?
C19B N4B C15B C16B -58.1(9) . . . . ?
C17B C16B C15B N4B 57.4(9) . . . . ?
C7 N1 C1 C2 93.6(10) . . . . ?
Pt1 N1 C1 C2 -76.5(8) . . . . ?
C7 N1 C1 C6 -90.8(10) . . . . ?
Pt1 N1 C1 C6 99.1(8) . . . . ?
C2 C1 C6 C5 -2.1(13) . . . . ?
N1 C1 C6 C5 -177.6(7) . . . . ?
C1 C6 C5 C4 1.3(13) . . . . ?
C6 C5 C4 C3 0.8(14) . . . . ?
C5 C4 C3 C2 -2.1(14) . . . . ?
C6 C1 C2 C3 0.8(13) . . . . ?
N1 C1 C2 C3 176.3(7) . . . . ?
C4 C3 C2 C1 1.4(13) . . . . ?
C1 N1 C7 N3 11.4(13) . . . . ?
Pt1 N1 C7 N3 -179.3(6) . . . . ?
C1 N1 C7 N4 -168.4(7) . . . . ?
Pt1 N1 C7 N4 0.9(11) . . . . ?
C14 N4 C7 N1 48.2(11) . . . . ?
C8 N4 C7 N1 -111.6(9) . . . . ?
C14 N4 C7 N3 -131.6(8) . . . . ?
C8 N4 C7 N3 68.6(10) . . . . ?
C7 N4 C8 C9 -57.6(11) . . . . ?
C14 N4 C8 C9 142.0(8) . . . . ?
C7 N4 C8 C13 125.6(8) . . . . ?
C14 N4 C8 C13 -34.7(10) . . . . ?
C9 C8 C13 C12 0.1(12) . . . . ?
N4 C8 C13 C12 177.0(8) . . . . ?
C8 C13 C12 C11 2.0(13) . . . . ?
C13 C12 C11 C10 -1.5(13) . . . . ?
C12 C11 C10 C9 -1.1(13) . . . . ?
C11 C10 C9 C8 3.3(12) . . . . ?
C13 C8 C9 C10 -2.7(12) . . . . ?
N4 C8 C9 C10 -179.3(7) . . . . ?
Pt1 N2 C14 N5 160.0(6) . . . . ?
Pt1 N2 C14 N4 -17.8(11) . . . . ?
C19 N5 C14 N2 155.3(9) . . . . ?
C15 N5 C14 N2 -24.1(13) . . . . ?
C19 N5 C14 N4 -26.9(12) . . . . ?
C15 N5 C14 N4 153.8(8) . . . . ?
C7 N4 C14 N2 -38.7(11) . . . . ?
C8 N4 C14 N2 122.0(8) . . . . ?
C7 N4 C14 N5 143.3(7) . . . . ?
C8 N4 C14 N5 -56.0(10) . . . . ?
C14 N5 C15 C16 -122.8(8) . . . . ?
C19 N5 C15 C16 57.8(9) . . . . ?
N5 C15 C16 C17 -57.7(9) . . . . ?
C15 C16 C17 C18 57.2(10) . . . . ?
C16 C17 C18 C19 -54.5(10) . . . . ?
C14 N5 C19 C18 123.5(9) . . . . ?
C15 N5 C19 C18 -57.1(10) . . . . ?
C17 C18 C19 N5 53.9(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2B H2B Cl2 0.88 2.47 3.323(7) 164.4 . yes
N3B H3NA Cl1 0.88 2.45 3.244(7) 150.1 2_656 yes
N3B H3NB Cl2 0.88 2.43 3.229(7) 151.8 2_666 yes
N2 H2 Cl1 0.88 2.66 3.392(7) 141.1 . yes
N3 H3A Cl2 0.88 2.46 3.220(7) 144.9 2_766 yes
N3 H3B Cl1 0.88 2.40 3.226(7) 155.9 2_756 yes
C13B H13B Cl2 0.95 2.89 3.741(10) 149.5 2_666 yes
C15B H15B N3B 0.99 2.63 3.554(11) 155.1 2_666 yes
C9 H9 Cl1 0.95 2.79 3.595(9) 142.5 2_756 yes
C9 H9 N3 0.95 2.66 3.157(11) 113.1 . yes
C15 H15C Cl1 0.99 2.92 3.436(10) 113.7 . yes
C16 H16C Cl5 0.99 2.92 3.559(10) 122.8 2_767 yes
C19 H19C Cl1 0.99 2.91 3.840(8) 157.0 2_756 yes
C21 H21B Cl1 0.99 2.58 3.451(11) 146.4 . yes
C20 H20B Cl2 0.99 2.58 3.313(11) 130.9 . yes

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         2.360
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.211

# start Validation Reply Form
_vrf_PUBL029_GLOBAL              
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.947 Note
RESPONSE: The crystal under investigation was diffracting only weakly.
not improve the result.
;
_vrf_PUBL973_GLOBAL              
;
PROBLEM: Check Calcd Positive Residual Density on     Pt1       1.59 eA-3
RESPONSE: The large positive residual is due to the poor data quality and 
insufficient absorption correction. Analytical absorption correction was
also carried out, but due to the irregular shape of the crystal it did
not improve the result.
;
# 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_1_Cl2_CHBr34
_database_code_depnum_ccdc_archive 'CCDC 1401549'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H46 N10 Pt, 4(C H Br3), 2(Cl)'
_chemical_formula_sum            'C42 H50 Br12 Cl2 N10 Pt'
_chemical_formula_weight         1919.83

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   14.2649(5)
_cell_length_b                   18.1921(5)
_cell_length_c                   23.1012(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5995.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11604
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      28.70

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3616
_exptl_absorpt_coefficient_mu    10.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1819
_exptl_absorpt_correction_T_max  0.4807
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35250
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         28.75
_reflns_number_total             7682
_reflns_number_gt                5525
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond v.3.2d (Brandenburg, 2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0179P)²+93.2212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7682
_refine_ls_number_parameters     332
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.5000 0.5000 0.01665(9) Uani 1 2 d S . .
N1 N 0.3788(4) 0.4442(3) 0.5023(3) 0.0190(11) Uani 1 1 d . . .
N2 N 0.5617(4) 0.4027(3) 0.5155(3) 0.0196(12) Uani 1 1 d . . .
H2 H 0.6180 0.3924 0.5025 0.029 Uiso 1 1 d R . .
N3 N 0.2825(4) 0.3520(4) 0.5389(3) 0.0263(14) Uani 1 1 d . . .
H3A H 0.2753 0.3061 0.5497 0.040 Uiso 1 1 d R . .
H3B H 0.2417 0.3702 0.5139 0.040 Uiso 1 1 d R . .
N4 N 0.4358(4) 0.3588(3) 0.5709(2) 0.0188(12) Uani 1 1 d . . .
N5 N 0.5812(4) 0.3028(3) 0.5780(3) 0.0202(12) Uani 1 1 d . . .
C1 C 0.3036(5) 0.4685(4) 0.4654(3) 0.0212(15) Uani 1 1 d . . .
C2 C 0.3114(6) 0.4600(4) 0.4061(3) 0.0278(17) Uani 1 1 d . . .
H2A H 0.3648 0.4366 0.3897 0.033 Uiso 1 1 calc R . .
C3 C 0.2388(7) 0.4865(5) 0.3703(4) 0.036(2) Uani 1 1 d . . .
H3 H 0.2421 0.4795 0.3296 0.043 Uiso 1 1 calc R . .
C4 C 0.1639(6) 0.5221(5) 0.3938(4) 0.040(2) Uani 1 1 d . . .
H4 H 0.1162 0.5406 0.3691 0.048 Uiso 1 1 calc R . .
C5 C 0.1560(6) 0.5319(5) 0.4533(4) 0.035(2) Uani 1 1 d . . .
H5 H 0.1034 0.5568 0.4691 0.042 Uiso 1 1 calc R . .
C6 C 0.2267(5) 0.5047(5) 0.4895(4) 0.0301(18) Uani 1 1 d . . .
H6 H 0.2223 0.5108 0.5302 0.036 Uiso 1 1 calc R . .
C7 C 0.3640(5) 0.3871(4) 0.5350(3) 0.0205(14) Uani 1 1 d . . .
C8 C 0.4215(5) 0.3632(4) 0.6331(3) 0.0231(15) Uani 1 1 d . . .
C9 C 0.4758(5) 0.4121(4) 0.6639(3) 0.0259(16) Uani 1 1 d . . .
H9 H 0.5177 0.4441 0.6442 0.031 Uiso 1 1 calc R . .
C10 C 0.4693(6) 0.4145(5) 0.7233(4) 0.0329(18) Uani 1 1 d . . .
H10 H 0.5085 0.4468 0.7447 0.040 Uiso 1 1 calc R . .
C11 C 0.4064(7) 0.3702(5) 0.7519(4) 0.0344(19) Uani 1 1 d . . .
H11 H 0.4014 0.3727 0.7929 0.041 Uiso 1 1 calc R . .
C12 C 0.3506(6) 0.3224(5) 0.7210(3) 0.0315(18) Uani 1 1 d . . .
H12 H 0.3063 0.2926 0.7409 0.038 Uiso 1 1 calc R . .
C13 C 0.3582(6) 0.3172(4) 0.6612(3) 0.0266(16) Uani 1 1 d . . .
H13 H 0.3211 0.2831 0.6401 0.032 Uiso 1 1 calc R . .
C14 C 0.5291(5) 0.3554(4) 0.5524(3) 0.0198(14) Uani 1 1 d . . .
C15 C 0.6830(5) 0.3098(4) 0.5841(3) 0.0241(15) Uani 1 1 d . . .
H15A H 0.7029 0.3594 0.5714 0.029 Uiso 1 1 calc R . .
H15B H 0.7145 0.2731 0.5592 0.029 Uiso 1 1 calc R . .
C16 C 0.7113(6) 0.2977(5) 0.6473(3) 0.0282(17) Uani 1 1 d . . .
H16A H 0.7805 0.2997 0.6507 0.034 Uiso 1 1 calc R . .
H16B H 0.6847 0.3374 0.6716 0.034 Uiso 1 1 calc R . .
C17 C 0.6764(6) 0.2237(5) 0.6691(4) 0.0334(19) Uani 1 1 d . . .
H17A H 0.6925 0.2181 0.7105 0.040 Uiso 1 1 calc R . .
H17B H 0.7076 0.1837 0.6473 0.040 Uiso 1 1 calc R . .
C18 C 0.5709(6) 0.2180(5) 0.6614(4) 0.0331(19) Uani 1 1 d . . .
H18A H 0.5393 0.2546 0.6864 0.040 Uiso 1 1 calc R . .
H18B H 0.5495 0.1684 0.6731 0.040 Uiso 1 1 calc R . .
C19 C 0.5447(5) 0.2318(4) 0.5980(3) 0.0255(16) Uani 1 1 d . . .
H19A H 0.5706 0.1920 0.5736 0.031 Uiso 1 1 calc R . .
H19B H 0.4756 0.2312 0.5939 0.031 Uiso 1 1 calc R . .
Br1 Br 0.43392(17) 0.23406(15) 0.45103(12) 0.0390(5) Uani 0.821(8) 1 d PD A 1
Br1B Br 0.4280(10) 0.2497(11) 0.4376(7) 0.073(5) Uani 0.179(8) 1 d PDU A 2
Br2 Br 0.58585(12) 0.16085(9) 0.37215(9) 0.0462(6) Uani 0.821(8) 1 d PD A 1
Br2B Br 0.5975(9) 0.1872(11) 0.3468(9) 0.110(5) Uani 0.179(8) 1 d PDU A 2
Br3 Br 0.50168(19) 0.31400(13) 0.33586(8) 0.0653(7) Uani 0.821(8) 1 d PD A 1
Br3B Br 0.5351(11) 0.3479(10) 0.3486(6) 0.104(5) Uani 0.179(8) 1 d PDU A 2
C20 C 0.5406(6) 0.2558(4) 0.3989(4) 0.045(2) Uani 1 1 d D . .
H20 H 0.5911 0.2817 0.4209 0.054 Uiso 1 1 calc R A 1
Br4 Br 0.86021(8) 0.38598(6) 0.26439(5) 0.0522(3) Uani 1 1 d . B 3
Br5 Br 0.93899(7) 0.45850(5) 0.37841(4) 0.0434(2) Uani 1 1 d . B 3
Br6 Br 0.74593(13) 0.50920(10) 0.32870(7) 0.1016(6) Uani 1 1 d . B 3
C21 C 0.8282(7) 0.4277(5) 0.3377(4) 0.039(2) Uani 1 1 d . B 3
H21 H 0.7957 0.3893 0.3613 0.047 Uiso 1 1 calc R B 3
Cl1 Cl 0.75096(13) 0.31822(9) 0.44227(7) 0.0214(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.006(6) 5_666 ?
Pt1 N1 2.006(6) . yes
Pt1 N2 2.009(6) . yes
Pt1 N2 2.009(6) 5_666 ?
N1 C7 1.301(9) . ?
N1 C1 1.440(9) . ?
N2 C14 1.298(9) . ?
N3 C7 1.329(9) . ?
N4 C14 1.399(9) . ?
N4 C7 1.416(9) . ?
N4 C8 1.453(9) . ?
N5 C14 1.348(9) . ?
N5 C15 1.464(9) . ?
N5 C19 1.467(9) . ?
C1 C2 1.384(11) . ?
C1 C6 1.394(11) . ?
C2 C3 1.410(11) . ?
C3 C4 1.362(14) . ?
C4 C5 1.389(14) . ?
C5 C6 1.401(11) . ?
C8 C9 1.378(11) . ?
C8 C13 1.392(10) . ?
C9 C10 1.377(11) . ?
C10 C11 1.374(13) . ?
C11 C12 1.379(12) . ?
C12 C13 1.389(11) . ?
C15 C16 1.532(10) . ?
C16 C17 1.519(11) . ?
C17 C18 1.519(12) . ?
C18 C19 1.531(11) . ?
Br1 C20 1.980(9) . ?
Br1B C20 1.841(14) . ?
Br2 C20 1.946(7) . ?
Br2B C20 1.915(11) . ?
Br3 C20 1.884(8) . ?
Br3B C20 2.039(12) . ?
Br4 C21 1.911(10) . ?
Br5 C21 1.923(10) . ?
Br6 C21 1.902(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 179.999(1) 5_666 . ?
N1 Pt1 N2 94.2(2) 5_666 . ?
N1 Pt1 N2 85.8(2) . . ?
N1 Pt1 N2 85.8(2) 5_666 5_666 ?
N1 Pt1 N2 94.2(2) . 5_666 ?
N2 Pt1 N2 179.997(1) . 5_666 ?
C7 N1 C1 117.9(6) . . ?
C7 N1 Pt1 124.0(5) . . ?
C1 N1 Pt1 118.1(4) . . ?
C14 N2 Pt1 123.0(5) . . ?
C14 N4 C7 121.7(6) . . ?
C14 N4 C8 116.0(6) . . ?
C7 N4 C8 117.2(6) . . ?
C14 N5 C15 121.8(6) . . ?
C14 N5 C19 124.5(6) . . ?
C15 N5 C19 113.5(6) . . ?
C2 C1 C6 120.8(7) . . ?
C2 C1 N1 119.5(7) . . ?
C6 C1 N1 119.6(7) . . ?
C1 C2 C3 118.8(8) . . ?
C4 C3 C2 120.4(8) . . ?
C3 C4 C5 121.2(8) . . ?
C4 C5 C6 119.1(8) . . ?
C1 C6 C5 119.7(8) . . ?
N1 C7 N3 124.4(7) . . ?
N1 C7 N4 120.9(6) . . ?
N3 C7 N4 114.7(6) . . ?
C9 C8 C13 120.8(7) . . ?
C9 C8 N4 117.8(7) . . ?
C13 C8 N4 121.3(7) . . ?
C10 C9 C8 119.8(8) . . ?
C11 C10 C9 120.3(8) . . ?
C10 C11 C12 119.9(8) . . ?
C11 C12 C13 120.8(8) . . ?
C12 C13 C8 118.3(8) . . ?
N2 C14 N5 124.2(7) . . ?
N2 C14 N4 120.8(6) . . ?
N5 C14 N4 115.0(6) . . ?
N5 C15 C16 109.9(6) . . ?
C17 C16 C15 110.9(7) . . ?
C16 C17 C18 110.3(7) . . ?
C17 C18 C19 110.0(7) . . ?
N5 C19 C18 111.0(6) . . ?
Br1B C20 Br3 98.8(7) . . ?
Br1B C20 Br2B 129.5(10) . . ?
Br3 C20 Br2B 90.3(8) . . ?
Br1B C20 Br2 112.9(7) . . ?
Br3 C20 Br2 110.6(4) . . ?
Br2B C20 Br2 23.2(8) . . ?
Br1B C20 Br1 12.2(6) . . ?
Br3 C20 Br1 110.9(4) . . ?
Br2B C20 Br1 125.3(8) . . ?
Br2 C20 Br1 105.7(4) . . ?
Br1B C20 Br3B 107.1(7) . . ?
Br3 C20 Br3B 24.1(5) . . ?
Br2B C20 Br3B 101.1(8) . . ?
Br2 C20 Br3B 124.1(6) . . ?
Br1 C20 Br3B 118.8(5) . . ?
Br6 C21 Br4 111.1(5) . . ?
Br6 C21 Br5 109.5(5) . . ?
Br4 C21 Br5 110.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Pt1 N1 C7 32.8(6) . . . . ?
N2 Pt1 N1 C7 -147.2(6) 5_666 . . . ?
N2 Pt1 N1 C1 -146.9(5) . . . . ?
N2 Pt1 N1 C1 33.1(5) 5_666 . . . ?
N1 Pt1 N2 C14 138.1(6) 5_666 . . . ?
N1 Pt1 N2 C14 -41.9(6) . . . . ?
C7 N1 C1 C2 -110.4(8) . . . . ?
Pt1 N1 C1 C2 69.3(8) . . . . ?
C7 N1 C1 C6 73.9(9) . . . . ?
Pt1 N1 C1 C6 -106.4(7) . . . . ?
C6 C1 C2 C3 -2.0(12) . . . . ?
N1 C1 C2 C3 -177.6(7) . . . . ?
C1 C2 C3 C4 2.3(12) . . . . ?
C2 C3 C4 C5 -1.4(13) . . . . ?
C3 C4 C5 C6 0.2(14) . . . . ?
C2 C1 C6 C5 0.8(12) . . . . ?
N1 C1 C6 C5 176.4(7) . . . . ?
C4 C5 C6 C1 0.1(13) . . . . ?
C1 N1 C7 N3 -3.8(11) . . . . ?
Pt1 N1 C7 N3 176.5(6) . . . . ?
C1 N1 C7 N4 177.9(6) . . . . ?
Pt1 N1 C7 N4 -1.8(10) . . . . ?
C14 N4 C7 N1 -39.2(10) . . . . ?
C8 N4 C7 N1 114.6(8) . . . . ?
C14 N4 C7 N3 142.3(7) . . . . ?
C8 N4 C7 N3 -63.9(9) . . . . ?
C14 N4 C8 C9 45.9(9) . . . . ?
C7 N4 C8 C9 -109.4(8) . . . . ?
C14 N4 C8 C13 -131.1(7) . . . . ?
C7 N4 C8 C13 73.6(9) . . . . ?
C13 C8 C9 C10 1.6(12) . . . . ?
N4 C8 C9 C10 -175.5(7) . . . . ?
C8 C9 C10 C11 -2.5(13) . . . . ?
C9 C10 C11 C12 1.1(13) . . . . ?
C10 C11 C12 C13 1.2(13) . . . . ?
C11 C12 C13 C8 -2.0(13) . . . . ?
C9 C8 C13 C12 0.6(12) . . . . ?
N4 C8 C13 C12 177.6(7) . . . . ?
Pt1 N2 C14 N5 -157.0(6) . . . . ?
Pt1 N2 C14 N4 19.3(9) . . . . ?
C15 N5 C14 N2 23.3(11) . . . . ?
C19 N5 C14 N2 -151.6(7) . . . . ?
C15 N5 C14 N4 -153.2(6) . . . . ?
C19 N5 C14 N4 32.0(10) . . . . ?
C7 N4 C14 N2 29.4(10) . . . . ?
C8 N4 C14 N2 -124.7(7) . . . . ?
C7 N4 C14 N5 -154.0(7) . . . . ?
C8 N4 C14 N5 52.0(9) . . . . ?
C14 N5 C15 C16 127.6(7) . . . . ?
C19 N5 C15 C16 -57.0(8) . . . . ?
N5 C15 C16 C17 55.9(9) . . . . ?
C15 C16 C17 C18 -56.2(9) . . . . ?
C16 C17 C18 C19 55.4(10) . . . . ?
C14 N5 C19 C18 -127.5(8) . . . . ?
C15 N5 C19 C18 57.3(9) . . . . ?
C17 C18 C19 N5 -55.4(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Cl1 0.88 2.71 3.537(6) 157.1 . yes
N3 H3A Cl1 0.88 2.29 3.160(7) 168.1 3_456 yes
C2 H2A Br3B 0.95 3.07 4.013(15) 173.2 . yes
C13 H13 Cl1 0.95 2.83 3.758(8) 165.3 3_456 yes
C15 H15B Br1B 0.99 3.07 3.694(17) 121.8 3_556 yes
C15 H15B Cl1 0.99 2.87 3.420(8) 115.9 . yes
C16 H16A Br1B 0.99 3.07 3.761(18) 128.4 3_556 yes
C18 H18B Br5 0.99 3.04 3.833(9) 138.1 3_456 yes
C20 H20 Cl1 1.00 2.43 3.361(10) 155.6 . yes
C21 H21 Cl1 1.00 2.36 3.319(10) 160.0 . yes

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.75
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.830
_refine_diff_density_min         -2.992
_refine_diff_density_rms         0.197

# start Validation Reply Form
_vrf_PUBL971_GLOBAL              
;
PROBLEM: Check Calcd Residual Density  0.90A From     Br6       2.80 eA-3
RESPONSE: This is due to the disorder.
;
_vrf_PUBL972_GLOBAL              
;
PROBLEM: heck Calcd Residual Density  0.29A From     Br6      -2.80 eA-3
RESPONSE: This is due to the disorder.
;
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1401550'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H46 N10 Pt, 4(C D Cl3), 2(Cl)'
_chemical_formula_sum            'C42 H46 Cl14 D2 N10 Pt'
_chemical_formula_weight         1386.31

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'
D D 0.0000 0.0000 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   13.1946(2)
_cell_length_b                   17.8886(2)
_cell_length_c                   23.6588(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5584.25(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24800
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      30.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3158
_exptl_absorpt_correction_T_max  0.3226
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87106
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         30.06
_reflns_number_total             8161
_reflns_number_gt                5536
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond v.3.1e (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0180P)²+13.3254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8161
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.5000 0.01105(4) Uani 1 2 d S . .
Cl1 Cl 0.26534(5) 0.16994(3) 0.56011(3) 0.01870(13) Uani 1 1 d . . .
Cl2 Cl -0.17103(7) -0.09466(6) 0.29126(4) 0.0501(2) Uani 1 1 d . . .
Cl3 Cl -0.30668(9) 0.01615(5) 0.33769(4) 0.0501(2) Uani 1 1 d . . .
Cl4 Cl -0.38322(7) -0.10097(5) 0.26456(4) 0.0413(2) Uani 1 1 d . . .
Cl5 Cl 0.47375(10) 0.22052(7) 0.45138(4) 0.0678(4) Uani 1 1 d . . .
Cl6 Cl 0.46077(7) 0.31641(6) 0.35507(6) 0.0669(4) Uani 1 1 d . . .
Cl7 Cl 0.58144(8) 0.18505(6) 0.34942(6) 0.0738(4) Uani 1 1 d . . .
N1 N -0.13215(15) 0.05643(11) 0.49786(9) 0.0132(4) Uani 1 1 d . . .
N2 N 0.06739(16) 0.09868(11) 0.48673(9) 0.0142(4) Uani 1 1 d . . .
H2N H 0.1292 0.1065 0.4997 0.021 Uiso 1 1 d R . .
N3 N -0.23114(16) 0.15633(12) 0.46569(10) 0.0198(5) Uani 1 1 d . . .
N4 N -0.06758(15) 0.14487(11) 0.43277(9) 0.0135(4) Uani 1 1 d . . .
H4N H -0.2350 0.2092 0.4560 0.020 Uiso 1 1 d R . .
H3M H -0.2853 0.1375 0.4838 0.020 Uiso 1 1 d R . .
N5 N 0.09092(16) 0.20040(11) 0.42601(9) 0.0151(4) Uani 1 1 d . . .
C1 C -0.21423(19) 0.03221(13) 0.53393(11) 0.0153(5) Uani 1 1 d . . .
C2 C -0.2041(2) 0.03605(15) 0.59210(12) 0.0211(6) Uani 1 1 d . . .
H2 H -0.1435 0.0552 0.6083 0.025 Uiso 1 1 calc R . .
C3 C -0.2825(2) 0.01198(16) 0.62693(13) 0.0285(7) Uani 1 1 d . . .
H3 H -0.2755 0.0149 0.6668 0.034 Uiso 1 1 calc R . .
C4 C -0.3705(2) -0.01611(17) 0.60355(14) 0.0305(7) Uani 1 1 d . . .
H4 H -0.4246 -0.0316 0.6273 0.037 Uiso 1 1 calc R . .
C5 C -0.3796(2) -0.02165(16) 0.54553(14) 0.0280(7) Uani 1 1 d . . .
H5 H -0.4397 -0.0420 0.5296 0.034 Uiso 1 1 calc R . .
C6 C -0.3019(2) 0.00223(14) 0.51013(11) 0.0200(6) Uani 1 1 d . . .
H6 H -0.3085 -0.0018 0.4703 0.024 Uiso 1 1 calc R . .
C7 C -0.14534(19) 0.11675(14) 0.46787(11) 0.0146(5) Uani 1 1 d . . .
C8 C -0.08260(19) 0.13867(14) 0.37158(11) 0.0158(5) Uani 1 1 d . . .
C9 C -0.0262(2) 0.08539(16) 0.34317(12) 0.0230(6) Uani 1 1 d . . .
H9 H 0.0186 0.0534 0.3633 0.028 Uiso 1 1 calc R . .
C10 C -0.0358(3) 0.07933(18) 0.28482(13) 0.0305(7) Uani 1 1 d . . .
H10 H 0.0036 0.0436 0.2648 0.037 Uiso 1 1 calc R . .
C11 C -0.1025(2) 0.12497(18) 0.25574(13) 0.0309(7) Uani 1 1 d . . .
H11 H -0.1094 0.1203 0.2159 0.037 Uiso 1 1 calc R . .
C12 C -0.1589(2) 0.17733(17) 0.28491(12) 0.0277(6) Uani 1 1 d . . .
H12 H -0.2052 0.2083 0.2650 0.033 Uiso 1 1 calc R . .
C13 C -0.1487(2) 0.18530(15) 0.34315(11) 0.0189(5) Uani 1 1 d . . .
H13 H -0.1865 0.2221 0.3630 0.023 Uiso 1 1 calc R . .
C14 C 0.03382(19) 0.14724(13) 0.45068(11) 0.0138(5) Uani 1 1 d . . .
C15 C 0.20076(19) 0.19065(15) 0.41908(11) 0.0171(5) Uani 1 1 d . . .
H15A H 0.2205 0.1395 0.4306 0.020 Uiso 1 1 calc R . .
H15B H 0.2373 0.2267 0.4434 0.020 Uiso 1 1 calc R . .
C16 C 0.2291(2) 0.20344(15) 0.35740(12) 0.0208(6) Uani 1 1 d . . .
H16B H 0.1968 0.1646 0.3336 0.025 Uiso 1 1 calc R . .
H16A H 0.3035 0.1991 0.3529 0.025 Uiso 1 1 calc R . .
C17 C 0.1945(2) 0.28063(16) 0.33794(13) 0.0242(6) Uani 1 1 d . . .
H17A H 0.2306 0.3196 0.3598 0.029 Uiso 1 1 calc R . .
H17B H 0.2114 0.2874 0.2975 0.029 Uiso 1 1 calc R . .
C18 C 0.0808(2) 0.28935(16) 0.34625(12) 0.0232(6) Uani 1 1 d . . .
H18B H 0.0603 0.3409 0.3362 0.028 Uiso 1 1 calc R . .
H18A H 0.0445 0.2544 0.3209 0.028 Uiso 1 1 calc R . .
C19 C 0.0517(2) 0.27330(14) 0.40718(12) 0.0180(5) Uani 1 1 d . . .
H19B H 0.0792 0.3132 0.4319 0.022 Uiso 1 1 calc R . .
H19A H -0.0230 0.2737 0.4107 0.022 Uiso 1 1 calc R . .
C20 C -0.2935(3) -0.07760(17) 0.31688(14) 0.0330(7) Uani 1 1 d . . .
D20 H -0.3052 -0.1102 0.3506 0.040 Uiso 1 1 calc R . .
C21 C 0.5405(2) 0.25707(17) 0.39272(15) 0.0308(7) Uani 1 1 d . . .
D21 H 0.6006 0.2860 0.4065 0.037 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 2.001(2) 5_556 ?
Pt1 N2 2.001(2) . yes
Pt1 N1 2.015(2) . yes
Pt1 N1 2.015(2) 5_556 ?
Cl2 C20 1.752(4) . ?
Cl3 C20 1.756(3) . ?
Cl4 C20 1.764(3) . ?
Cl5 C21 1.769(4) . ?
Cl6 C21 1.740(3) . ?
Cl7 C21 1.732(3) . ?
N1 C7 1.303(3) . yes
N1 C1 1.445(3) . ?
N2 C14 1.295(3) . yes
N2 H2N 0.8825 . ?
N3 C7 1.336(3) . yes
N3 H4N 0.9750 . ?
N3 H3M 0.8983 . ?
N4 C14 1.404(3) . yes
N4 C7 1.413(3) . yes
N4 C8 1.465(3) . ?
N5 C14 1.346(3) . yes
N5 C15 1.469(3) . ?
N5 C19 1.472(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.394(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C13 1.382(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.524(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(4) . ?
C16 H16B 0.9900 . ?
C16 H16A 0.9900 . ?
C17 C18 1.521(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(4) . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19A 0.9900 . ?
C20 D20 1.0000 . ?
C21 D21 1.0000 . ?

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
N2 Pt1 N2 180.0 5_556 . ?
N2 Pt1 N1 93.52(8) 5_556 . ?
N2 Pt1 N1 86.48(8) . . yes
N2 Pt1 N1 86.48(8) 5_556 5_556 ?
N2 Pt1 N1 93.52(8) . 5_556 ?
N1 Pt1 N1 180.00(11) . 5_556 ?
C7 N1 C1 118.0(2) . . ?
C7 N1 Pt1 122.96(17) . . yes
C1 N1 Pt1 118.90(15) . . ?
C14 N2 Pt1 122.88(17) . . yes
C14 N2 H2N 116.1 . . ?
Pt1 N2 H2N 119.7 . . ?
C7 N3 H4N 124.6 . . ?
C7 N3 H3M 117.2 . . ?
H4N N3 H3M 115.7 . . ?
C14 N4 C7 121.7(2) . . yes
C14 N4 C8 115.4(2) . . ?
C7 N4 C8 117.1(2) . . ?
C14 N5 C15 121.1(2) . . ?
C14 N5 C19 124.1(2) . . ?
C15 N5 C19 114.7(2) . . ?
C2 C1 C6 120.0(2) . . ?
C2 C1 N1 120.0(2) . . ?
C6 C1 N1 119.9(2) . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
N1 C7 N3 125.0(2) . . ?
N1 C7 N4 121.2(2) . . yes
N3 C7 N4 113.8(2) . . ?
C13 C8 C9 121.3(3) . . ?
C13 C8 N4 121.4(2) . . ?
C9 C8 N4 117.3(2) . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 118.8(3) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N2 C14 N5 124.6(2) . . ?
N2 C14 N4 120.3(2) . . yes
N5 C14 N4 115.1(2) . . ?
N5 C15 C16 109.3(2) . . ?
N5 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N5 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 C17 110.6(2) . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
H16B C16 H16A 108.1 . . ?
C18 C17 C16 110.4(2) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 110.7(2) . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18B C18 H18A 108.1 . . ?
N5 C19 C18 111.5(2) . . ?
N5 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
N5 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
H19B C19 H19A 108.0 . . ?
Cl2 C20 Cl3 110.79(19) . . ?
Cl2 C20 Cl4 109.57(18) . . ?
Cl3 C20 Cl4 110.88(18) . . ?
Cl2 C20 D20 108.5 . . ?
Cl3 C20 D20 108.5 . . ?
Cl4 C20 D20 108.5 . . ?
Cl7 C21 Cl6 109.83(19) . . ?
Cl7 C21 Cl5 110.14(18) . . ?
Cl6 C21 Cl5 109.00(18) . . ?
Cl7 C21 D21 109.3 . . ?
Cl6 C21 D21 109.3 . . ?
Cl5 C21 D21 109.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2N Cl1 0.88 2.56 3.385(2) 155.8 . yes
N3 H4N Cl1 0.97 2.19 3.168(2) 175.3 4_456 yes

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.06
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.101
