# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_ptncphen_0m
_database_code_depnum_ccdc_archive 'CCDC 985315'
_audit_update_record             
;
2014-02-05 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 Br N3 Pt'
_chemical_formula_weight         727.56

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'
Pt Pt -1.7033 8.3905 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.3481(7)
_cell_length_b                   16.8174(11)
_cell_length_c                   14.9469(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5640(10)
_cell_angle_gamma                90.00
_cell_volume                     2734.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    5392
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.38

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    6.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2359
_exptl_absorpt_correction_T_max  0.3765
_exptl_absorpt_process_details   'SADABS; Bruker, 2007'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21735
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4815
_reflns_number_gt                3505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0535P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4815
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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 1.12615(2) 0.303634(14) 0.997446(18) 0.04533(11) Uani 1 1 d . . .
Br1 Br 0.90813(10) 0.27960(7) 0.91300(9) 0.1110(4) Uani 1 1 d . . .
N1 N 1.1230(7) 0.4221(3) 0.9540(4) 0.0645(17) Uani 1 1 d . . .
N2 N 1.1510(4) 0.1273(3) 0.9994(3) 0.0448(13) Uani 1 1 d . . .
N3 N 1.1475(5) 0.1728(3) 1.1342(4) 0.0477(13) Uani 1 1 d . . .
C1 C 1.0230(9) 0.4593(5) 0.8970(6) 0.079(3) Uani 1 1 d . . .
H1 H 0.9501 0.4314 0.8728 0.094 Uiso 1 1 calc R . .
C2 C 1.0302(12) 0.5386(6) 0.8752(8) 0.108(4) Uani 1 1 d . . .
H2 H 0.9630 0.5649 0.8361 0.130 Uiso 1 1 calc R . .
C3 C 1.1403(16) 0.5779(6) 0.9133(10) 0.129(6) Uani 1 1 d . . .
H3 H 1.1467 0.6313 0.8995 0.154 Uiso 1 1 calc R . .
C4 C 1.2390(12) 0.5404(6) 0.9702(8) 0.101(4) Uani 1 1 d . . .
H4 H 1.3119 0.5680 0.9956 0.121 Uiso 1 1 calc R . .
C5 C 1.2305(9) 0.4609(5) 0.9904(6) 0.067(2) Uani 1 1 d . . .
C6 C 1.3270(7) 0.4127(5) 1.0492(5) 0.065(2) Uani 1 1 d . . .
C7 C 1.4468(11) 0.4420(7) 1.0904(7) 0.099(4) Uani 1 1 d . . .
H7 H 1.4664 0.4944 1.0806 0.119 Uiso 1 1 calc R . .
C8 C 1.5350(10) 0.3919(9) 1.1457(8) 0.106(4) Uani 1 1 d . . .
H8 H 1.6141 0.4110 1.1725 0.127 Uiso 1 1 calc R . .
C9 C 1.5079(8) 0.3157(7) 1.1614(6) 0.088(3) Uani 1 1 d . . .
H9 H 1.5677 0.2832 1.1996 0.106 Uiso 1 1 calc R . .
C10 C 1.3891(7) 0.2859(5) 1.1197(5) 0.065(2) Uani 1 1 d . . .
H10 H 1.3715 0.2333 1.1303 0.078 Uiso 1 1 calc R . .
C11 C 1.3002(7) 0.3318(4) 1.0648(5) 0.0517(17) Uani 1 1 d . . .
C12 C 1.1418(6) 0.1950(4) 1.0451(5) 0.0429(15) Uani 1 1 d . . .
C13 C 1.1510(7) 0.1211(4) 0.9016(4) 0.0553(18) Uani 1 1 d . . .
H13A H 1.1367 0.1733 0.8729 0.066 Uiso 1 1 calc R . .
H13B H 1.0842 0.0866 0.8686 0.066 Uiso 1 1 calc R . .
C14 C 1.2701(6) 0.0886(4) 0.8921(5) 0.0524(17) Uani 1 1 d . . .
C15 C 1.3808(8) 0.1245(5) 0.9331(6) 0.075(2) Uani 1 1 d . . .
H15 H 1.3826 0.1696 0.9694 0.090 Uiso 1 1 calc R . .
C16 C 1.4901(8) 0.0955(7) 0.9220(7) 0.091(3) Uani 1 1 d . . .
H16 H 1.5638 0.1214 0.9501 0.109 Uiso 1 1 calc R . .
C17 C 1.4892(9) 0.0306(6) 0.8710(7) 0.089(3) Uani 1 1 d . . .
H17 H 1.5628 0.0112 0.8640 0.107 Uiso 1 1 calc R . .
C18 C 1.3805(8) -0.0086(5) 0.8283(6) 0.080(3) Uani 1 1 d . . .
H18 H 1.3803 -0.0539 0.7926 0.096 Uiso 1 1 calc R . .
C19 C 1.2727(7) 0.0210(4) 0.8398(5) 0.063(2) Uani 1 1 d . . .
H19 H 1.1994 -0.0051 0.8116 0.076 Uiso 1 1 calc R . .
C20 C 1.1610(6) 0.0600(4) 1.0592(5) 0.0476(16) Uani 1 1 d . . .
C21 C 1.1600(6) 0.0899(4) 1.1453(5) 0.0533(17) Uani 1 1 d . . .
C22 C 1.1701(7) 0.0401(5) 1.2195(5) 0.066(2) Uani 1 1 d . . .
H22 H 1.1715 0.0597 1.2780 0.079 Uiso 1 1 calc R . .
C23 C 1.1780(7) -0.0399(5) 1.2039(7) 0.079(3) Uani 1 1 d . . .
H23 H 1.1863 -0.0751 1.2532 0.095 Uiso 1 1 calc R . .
C24 C 1.1739(7) -0.0695(5) 1.1166(7) 0.072(2) Uani 1 1 d . . .
H24 H 1.1748 -0.1242 1.1078 0.087 Uiso 1 1 calc R . .
C25 C 1.1687(6) -0.0200(4) 1.0429(6) 0.0583(18) Uani 1 1 d . . .
H25 H 1.1704 -0.0394 0.9850 0.070 Uiso 1 1 calc R . .
C26 C 1.1354(7) 0.2272(4) 1.2067(5) 0.0592(19) Uani 1 1 d . . .
H26A H 1.1294 0.2811 1.1829 0.071 Uiso 1 1 calc R . .
H26B H 1.2087 0.2238 1.2593 0.071 Uiso 1 1 calc R . .
C27 C 1.0266(7) 0.2100(4) 1.2392(5) 0.0541(18) Uani 1 1 d . . .
C28 C 0.9133(8) 0.2046(4) 1.1775(6) 0.069(2) Uani 1 1 d . . .
H28 H 0.9049 0.2107 1.1142 0.083 Uiso 1 1 calc R . .
C29 C 0.8108(9) 0.1902(5) 1.2060(8) 0.092(3) Uani 1 1 d . . .
H29 H 0.7337 0.1882 1.1625 0.110 Uiso 1 1 calc R . .
C30 C 0.8226(11) 0.1788(5) 1.3002(9) 0.098(3) Uani 1 1 d . . .
H30 H 0.7535 0.1690 1.3202 0.118 Uiso 1 1 calc R . .
C31 C 0.9391(12) 0.1822(5) 1.3647(8) 0.096(3) Uani 1 1 d . . .
H31 H 0.9483 0.1728 1.4276 0.115 Uiso 1 1 calc R . .
C32 C 1.0412(9) 0.1998(4) 1.3341(6) 0.076(2) Uani 1 1 d . . .
H32 H 1.1186 0.2047 1.3768 0.091 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 C12 1.950(6) . ?
Pt1 C11 2.001(7) . ?
Pt1 N1 2.093(6) . ?
Pt1 Br1 2.4693(11) . ?
N1 C5 1.352(10) . ?
N1 C1 1.362(10) . ?
N2 C12 1.347(8) . ?
N2 C20 1.427(8) . ?
N2 C13 1.465(8) . ?
N3 C12 1.366(8) . ?
N3 C21 1.408(8) . ?
N3 C26 1.454(9) . ?
C1 C2 1.381(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.353(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.442(11) . ?
C6 C7 1.412(12) . ?
C6 C11 1.429(10) . ?
C7 C8 1.386(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.354(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.347(10) . ?
C10 H10 0.9300 . ?
C13 C14 1.501(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.370(10) . ?
C14 C19 1.385(9) . ?
C15 C16 1.385(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.331(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.374(9) . ?
C20 C21 1.385(9) . ?
C21 C22 1.368(9) . ?
C22 C23 1.373(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.478(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.355(11) . ?
C27 C32 1.391(11) . ?
C28 C29 1.369(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.394(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

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
C12 Pt1 C11 93.6(3) . . ?
C12 Pt1 N1 175.4(3) . . ?
C11 Pt1 N1 81.8(3) . . ?
C12 Pt1 Br1 90.39(18) . . ?
C11 Pt1 Br1 175.8(2) . . ?
N1 Pt1 Br1 94.1(2) . . ?
C5 N1 C1 121.7(7) . . ?
C5 N1 Pt1 113.6(6) . . ?
C1 N1 Pt1 124.7(6) . . ?
C12 N2 C20 110.9(5) . . ?
C12 N2 C13 126.0(5) . . ?
C20 N2 C13 123.0(5) . . ?
C12 N3 C21 111.2(5) . . ?
C12 N3 C26 124.5(6) . . ?
C21 N3 C26 124.2(6) . . ?
N1 C1 C2 119.7(10) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C1 C2 C3 118.1(11) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 121.7(10) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.4(11) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 119.4(9) . . ?
N1 C5 C6 114.6(7) . . ?
C4 C5 C6 126.1(9) . . ?
C7 C6 C11 119.0(9) . . ?
C7 C6 C5 122.7(9) . . ?
C11 C6 C5 118.3(7) . . ?
C8 C7 C6 119.3(10) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 121.1(10) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 119.8(10) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 121.5(9) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C6 119.2(7) . . ?
C10 C11 Pt1 129.2(6) . . ?
C6 C11 Pt1 111.6(6) . . ?
N2 C12 N3 105.9(5) . . ?
N2 C12 Pt1 128.2(5) . . ?
N3 C12 Pt1 125.9(5) . . ?
N2 C13 C14 112.1(5) . . ?
N2 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C19 116.7(7) . . ?
C15 C14 C13 122.2(7) . . ?
C19 C14 C13 121.1(7) . . ?
C14 C15 C16 122.0(8) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 119.7(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.0(9) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.5(9) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C14 122.1(8) . . ?
C18 C19 H19 119.0 . . ?
C14 C19 H19 119.0 . . ?
C25 C20 C21 122.5(7) . . ?
C25 C20 N2 131.6(7) . . ?
C21 C20 N2 105.9(6) . . ?
C22 C21 C20 120.7(7) . . ?
C22 C21 N3 133.2(7) . . ?
C20 C21 N3 106.1(6) . . ?
C21 C22 C23 117.1(8) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 H22 121.4 . . ?
C22 C23 C24 121.8(7) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 121.5(7) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C20 116.3(8) . . ?
C24 C25 H25 121.8 . . ?
C20 C25 H25 121.8 . . ?
N3 C26 C27 112.9(6) . . ?
N3 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C32 120.0(8) . . ?
C28 C27 C26 120.6(7) . . ?
C32 C27 C26 119.4(7) . . ?
C27 C28 C29 121.7(9) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 119.6(10) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 119.5(10) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.6(9) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C27 C32 C31 119.5(9) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.635
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_sa_23_12
_database_code_depnum_ccdc_archive 'CCDC 985316'
_audit_update_record             
;
2014-02-05 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_audit_creation_date             2013-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H26 Cl N3 Pt'
_chemical_formula_sum            'C32 H26 Cl N3 Pt'
_chemical_formula_weight         683.10
_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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2555(2)
_cell_length_b                   16.6139(2)
_cell_length_c                   14.7861(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.167(3)
_cell_angle_gamma                90
_cell_volume                     2641.79(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1558
_cell_measurement_theta_min      2.8388
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65368
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.845
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0369669000
_diffrn_orient_matrix_UB_12      0.0227179000
_diffrn_orient_matrix_UB_13      -0.0220931000
_diffrn_orient_matrix_UB_21      0.0125151000
_diffrn_orient_matrix_UB_22      0.0283727000
_diffrn_orient_matrix_UB_23      0.0374647000
_diffrn_orient_matrix_UB_31      0.0532389000
_diffrn_orient_matrix_UB_32      -0.0224033000
_diffrn_orient_matrix_UB_33      0.0250780000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4600
_reflns_number_total             5843
_reflns_odcompleteness_completeness 99.84
_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    ?
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pt1 Pt 0.12996(2) 0.80113(2) 0.50016(2) 0.01479(6) Uani 1 1 d . . . . .
Cl1 Cl -0.08667(10) 0.77972(7) 0.42479(9) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.1258(3) 0.9199(2) 0.4559(3) 0.0204(9) Uani 1 1 d . . . . .
N2 N 0.1502(3) 0.6197(2) 0.5022(3) 0.0141(9) Uani 1 1 d . . . . .
N3 N 0.1585(3) 0.6693(2) 0.6401(3) 0.0166(9) Uani 1 1 d . . . . .
C1 C 0.0260(4) 0.9585(3) 0.3986(4) 0.0225(12) Uani 1 1 d . . . . .
H1 H -0.0474 0.9298 0.3737 0.027 Uiso 1 1 calc R . . . .
C2 C 0.0288(5) 1.0376(3) 0.3761(4) 0.0311(14) Uani 1 1 d . . . . .
H2 H -0.0419 1.0628 0.3377 0.037 Uiso 1 1 calc R . . . .
C3 C 0.1392(5) 1.0804(3) 0.4115(4) 0.0365(15) Uani 1 1 d . . . . .
H3 H 0.1444 1.1342 0.3959 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2406(5) 1.0411(3) 0.4702(4) 0.0312(14) Uani 1 1 d . . . . .
H4 H 0.3142 1.0693 0.4960 0.037 Uiso 1 1 calc R . . . .
C5 C 0.2345(4) 0.9610(3) 0.4913(4) 0.0206(11) Uani 1 1 d . . . . .
C6 C 0.3362(4) 0.9110(3) 0.5510(3) 0.0205(11) Uani 1 1 d . . . . .
C7 C 0.4558(4) 0.9414(3) 0.5934(4) 0.0288(13) Uani 1 1 d . . . . .
H7 H 0.4738 0.9949 0.5844 0.035 Uiso 1 1 calc R . . . .
C8 C 0.5469(4) 0.8917(4) 0.6488(4) 0.0311(14) Uani 1 1 d . . . . .
H8 H 0.6269 0.9114 0.6760 0.037 Uiso 1 1 calc R . . . .
C9 C 0.5193(4) 0.8130(3) 0.6637(4) 0.0279(13) Uani 1 1 d . . . . .
H9 H 0.5807 0.7799 0.7016 0.033 Uiso 1 1 calc R . . . .
C10 C 0.4007(4) 0.7824(3) 0.6226(3) 0.0213(11) Uani 1 1 d . . . . .
H10 H 0.3839 0.7291 0.6336 0.026 Uiso 1 1 calc R . . . .
C11 C 0.3046(4) 0.8309(3) 0.5640(3) 0.0171(10) Uani 1 1 d . . . . .
C12 C 0.1476(4) 0.6906(3) 0.5492(3) 0.0154(10) Uani 1 1 d . . . . .
C13 C 0.1474(4) 0.6144(3) 0.4024(3) 0.0210(11) Uani 1 1 d . . . . .
H13A H 0.1320 0.6674 0.3740 0.025 Uiso 1 1 calc R . . . .
H13B H 0.0794 0.5796 0.3690 0.025 Uiso 1 1 calc R . . . .
C14 C 0.2674(4) 0.5819(3) 0.3913(3) 0.0183(11) Uani 1 1 d . . . . .
C15 C 0.3789(4) 0.6219(3) 0.4304(4) 0.0246(12) Uani 1 1 d . . . . .
H15 H 0.3802 0.6685 0.4654 0.029 Uiso 1 1 calc R . . . .
C16 C 0.4886(4) 0.5929(3) 0.4179(4) 0.0285(13) Uani 1 1 d . . . . .
H16 H 0.5625 0.6207 0.4441 0.034 Uiso 1 1 calc R . . . .
C17 C 0.4891(4) 0.5237(3) 0.3670(4) 0.0255(12) Uani 1 1 d . . . . .
H17 H 0.5630 0.5043 0.3592 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3787(4) 0.4830(3) 0.3277(4) 0.0257(12) Uani 1 1 d . . . . .
H18 H 0.3778 0.4362 0.2931 0.031 Uiso 1 1 calc R . . . .
C19 C 0.2692(4) 0.5124(3) 0.3401(3) 0.0207(11) Uani 1 1 d . . . . .
H19 H 0.1953 0.4847 0.3134 0.025 Uiso 1 1 calc R . . . .
C20 C 0.1546(4) 0.7253(3) 0.7150(3) 0.0201(11) Uani 1 1 d . . . . .
H20A H 0.1512 0.7800 0.6914 0.024 Uiso 1 1 calc R . . . .
H20B H 0.2299 0.7198 0.7675 0.024 Uiso 1 1 calc R . . . .
C21 C 0.0429(4) 0.7100(3) 0.7496(4) 0.0178(11) Uani 1 1 d . . . . .
C22 C 0.0570(4) 0.6996(3) 0.8459(4) 0.0230(11) Uani 1 1 d . . . . .
H22 H 0.1358 0.7019 0.8894 0.028 Uiso 1 1 calc R . . . .
C23 C -0.0458(4) 0.6858(3) 0.8767(4) 0.0263(12) Uani 1 1 d . . . . .
H23 H -0.0360 0.6795 0.9410 0.032 Uiso 1 1 calc R . . . .
C24 C -0.1630(4) 0.6814(3) 0.8125(4) 0.0278(13) Uani 1 1 d . . . . .
H24 H -0.2316 0.6713 0.8336 0.033 Uiso 1 1 calc R . . . .
C25 C -0.1784(4) 0.6921(3) 0.7171(4) 0.0265(13) Uani 1 1 d . . . . .
H25 H -0.2576 0.6903 0.6742 0.032 Uiso 1 1 calc R . . . .
C26 C -0.0756(4) 0.7054(3) 0.6851(4) 0.0211(11) Uani 1 1 d . . . . .
H26 H -0.0859 0.7113 0.6207 0.025 Uiso 1 1 calc R . . . .
C27 C 0.1647(4) 0.5552(3) 0.5632(4) 0.0164(11) Uani 1 1 d . . . . .
C28 C 0.1689(4) 0.4726(3) 0.5480(4) 0.0202(11) Uani 1 1 d . . . . .
H28 H 0.1636 0.4517 0.4886 0.024 Uiso 1 1 calc R . . . .
C29 C 0.1813(4) 0.4236(3) 0.6251(4) 0.0220(12) Uani 1 1 d . . . . .
H29 H 0.1850 0.3681 0.6178 0.026 Uiso 1 1 calc R . . . .
C30 C 0.1886(4) 0.4549(3) 0.7141(4) 0.0257(13) Uani 1 1 d . . . . .
H30 H 0.1981 0.4196 0.7646 0.031 Uiso 1 1 calc R . . . .
C31 C 0.1821(4) 0.5364(3) 0.7296(4) 0.0194(11) Uani 1 1 d . . . . .
H31 H 0.1856 0.5571 0.7888 0.023 Uiso 1 1 calc R . . . .
C32 C 0.1702(4) 0.5857(3) 0.6517(3) 0.0170(11) 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 Cl1 2.3895(11) . ?
Pt1 N1 2.074(4) . ?
Pt1 C11 1.976(4) . ?
Pt1 C12 1.962(5) . ?
N1 C1 1.353(5) . ?
N1 C5 1.364(6) . ?
N2 C12 1.373(5) . ?
N2 C13 1.469(6) . ?
N2 C27 1.380(6) . ?
N3 C12 1.359(6) . ?
N3 C20 1.458(6) . ?
N3 C32 1.400(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.358(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(6) . ?
C5 C6 1.478(6) . ?
C6 C7 1.401(6) . ?
C6 C11 1.405(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.419(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.509(6) . ?
C14 C15 1.386(6) . ?
C14 C19 1.385(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(6) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.512(6) . ?
C21 C22 1.395(7) . ?
C21 C26 1.394(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(6) . ?
C27 C32 1.388(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(6) . ?

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 Cl1 93.99(10) . . ?
C11 Pt1 Cl1 173.94(14) . . ?
C11 Pt1 N1 80.77(17) . . ?
C12 Pt1 Cl1 90.65(12) . . ?
C12 Pt1 N1 175.24(16) . . ?
C12 Pt1 C11 94.55(18) . . ?
C1 N1 Pt1 125.9(3) . . ?
C1 N1 C5 119.2(4) . . ?
C5 N1 Pt1 114.9(3) . . ?
C12 N2 C13 124.3(4) . . ?
C12 N2 C27 110.6(4) . . ?
C27 N2 C13 124.9(4) . . ?
C12 N3 C20 124.8(4) . . ?
C12 N3 C32 111.0(4) . . ?
C32 N3 C20 124.2(4) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(5) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 119.9(5) . . ?
N1 C5 C6 113.3(4) . . ?
C4 C5 C6 126.8(5) . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 C11 121.9(5) . . ?
C11 C6 C5 115.6(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 Pt1 115.3(3) . . ?
C6 C11 C10 116.2(4) . . ?
C10 C11 Pt1 128.4(4) . . ?
N2 C12 Pt1 129.1(3) . . ?
N3 C12 Pt1 125.4(3) . . ?
N3 C12 N2 105.5(4) . . ?
N2 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
N2 C13 C14 112.1(4) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C15 C14 C13 120.9(4) . . ?
C19 C14 C13 121.0(4) . . ?
C19 C14 C15 118.0(4) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.5(5) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
N3 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
N3 C20 C21 111.4(4) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C22 C21 C20 120.7(4) . . ?
C26 C21 C20 120.0(4) . . ?
C26 C21 C22 119.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
N2 C27 C28 131.5(5) . . ?
N2 C27 C32 107.2(4) . . ?
C32 C27 C28 121.2(5) . . ?
C27 C28 H28 121.7 . . ?
C29 C28 C27 116.7(5) . . ?
C29 C28 H28 121.7 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.7(5) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.1(5) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 122.0 . . ?
C30 C31 C32 116.0(5) . . ?
C32 C31 H31 122.0 . . ?
C27 C32 N3 105.7(4) . . ?
C31 C32 N3 132.1(5) . . ?
C31 C32 C27 122.2(4) . . ?

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
Pt1 N1 C1 C2 176.9(4) . . . . ?
Pt1 N1 C5 C4 -176.9(4) . . . . ?
Pt1 N1 C5 C6 2.8(5) . . . . ?
N1 C1 C2 C3 1.5(8) . . . . ?
N1 C5 C6 C7 179.4(4) . . . . ?
N1 C5 C6 C11 -1.7(6) . . . . ?
N2 C13 C14 C15 -60.6(6) . . . . ?
N2 C13 C14 C19 120.8(5) . . . . ?
N2 C27 C28 C29 -178.2(4) . . . . ?
N2 C27 C32 N3 0.0(5) . . . . ?
N2 C27 C32 C31 178.7(4) . . . . ?
N3 C20 C21 C22 127.7(5) . . . . ?
N3 C20 C21 C26 -51.6(6) . . . . ?
C1 N1 C5 C4 1.5(7) . . . . ?
C1 N1 C5 C6 -178.8(4) . . . . ?
C1 C2 C3 C4 -1.7(8) . . . . ?
C2 C3 C4 C5 2.0(8) . . . . ?
C3 C4 C5 N1 -1.9(8) . . . . ?
C3 C4 C5 C6 178.4(5) . . . . ?
C4 C5 C6 C7 -0.9(8) . . . . ?
C4 C5 C6 C11 177.9(5) . . . . ?
C5 N1 C1 C2 -1.4(7) . . . . ?
C5 C6 C7 C8 179.8(5) . . . . ?
C5 C6 C11 Pt1 -0.2(6) . . . . ?
C5 C6 C11 C10 -178.9(4) . . . . ?
C6 C7 C8 C9 -1.3(8) . . . . ?
C7 C6 C11 Pt1 178.6(4) . . . . ?
C7 C6 C11 C10 -0.1(7) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C9 C10 C11 Pt1 -179.0(4) . . . . ?
C9 C10 C11 C6 -0.5(7) . . . . ?
C11 C6 C7 C8 1.0(8) . . . . ?
C12 N2 C13 C14 113.3(4) . . . . ?
C12 N2 C27 C28 177.9(4) . . . . ?
C12 N2 C27 C32 0.7(5) . . . . ?
C12 N3 C20 C21 115.5(5) . . . . ?
C12 N3 C32 C27 -0.7(5) . . . . ?
C12 N3 C32 C31 -179.2(4) . . . . ?
C13 N2 C12 Pt1 4.0(6) . . . . ?
C13 N2 C12 N3 -176.8(3) . . . . ?
C13 N2 C27 C28 -6.4(7) . . . . ?
C13 N2 C27 C32 176.4(4) . . . . ?
C13 C14 C15 C16 -178.3(5) . . . . ?
C13 C14 C19 C18 178.6(5) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C14 C19 C18 -0.1(7) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C17 C18 C19 C14 -0.1(8) . . . . ?
C19 C14 C15 C16 0.3(7) . . . . ?
C20 N3 C12 Pt1 2.1(6) . . . . ?
C20 N3 C12 N2 -177.1(4) . . . . ?
C20 N3 C32 C27 177.5(4) . . . . ?
C20 N3 C32 C31 -1.0(7) . . . . ?
C20 C21 C22 C23 179.8(4) . . . . ?
C20 C21 C26 C25 -179.4(4) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 C21 C26 C25 1.2(7) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C23 C24 C25 C26 1.5(8) . . . . ?
C24 C25 C26 C21 -1.6(7) . . . . ?
C26 C21 C22 C23 -0.8(7) . . . . ?
C27 N2 C12 Pt1 179.7(3) . . . . ?
C27 N2 C12 N3 -1.1(5) . . . . ?
C27 N2 C13 C14 -61.8(5) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C27 C32 N3 -177.6(4) . . . . ?
C28 C27 C32 C31 1.1(7) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C29 C30 C31 C32 -1.1(7) . . . . ?
C30 C31 C32 N3 178.5(4) . . . . ?
C30 C31 C32 C27 0.2(6) . . . . ?
C32 N3 C12 Pt1 -179.7(3) . . . . ?
C32 N3 C12 N2 1.1(5) . . . . ?
C32 N3 C20 C21 -62.5(5) . . . . ?
C32 C27 C28 C29 -1.3(6) . . . . ?

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_3_CCDC985306
_database_code_depnum_ccdc_archive 'CCDC 985306'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_audit_creation_date             2014-11-05
_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         'C40 H31 N3 Pt, C H2 Cl2'
_chemical_formula_sum            'C41 H33 Cl2 N3 Pt'
_chemical_formula_weight         833.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c39 h27 n3 pt1'
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'
Pt Pt -4.5932 6.9264 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.03668(10)
_cell_length_b                   32.6946(2)
_cell_length_c                   11.23058(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.9906(11)
_cell_angle_gamma                90.00
_cell_volume                     3392.53(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4999
_cell_measurement_theta_min      4.0530
_exptl_absorpt_coefficient_mu    9.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62226
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            54992
_diffrn_reflns_theta_full        76.70
_diffrn_reflns_theta_max         76.70
_diffrn_reflns_theta_min         4.49
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -115.00  -36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1287  -75.0000   44.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1287  -38.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega -111.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1287  -57.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega   14.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1287  -99.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega -131.00  -85.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -112.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega -140.00 -114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -95.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega -120.00  -94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -112.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega -139.00  -82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -112.0000   90.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega  107.00  133.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   -3.0000  161.6129 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   82.00  144.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
 11 omega   76.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   -3.0000  161.6129 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 13 omega   47.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 14 omega   53.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -65.0000 -117.0446 26

#__ type_ start__ end____ width___ exp.time_
 16 omega  129.00  155.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 18 omega   80.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   50.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -25.0000 -103.2964 43

#__ type_ start__ end____ width___ exp.time_
 20 omega   31.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 22 omega  143.00  174.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 23 omega   90.00  142.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 25 omega  112.00  160.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 26 omega   87.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega  104.00  144.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 28 omega   63.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega  124.00  149.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   92.00  155.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
 31 omega  140.00  165.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega  110.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   80.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 34 omega   87.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -66.0000   97.6515 25

#__ type_ start__ end____ width___ exp.time_
 35 omega  103.00  148.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 36 omega   83.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 37 omega   72.00  142.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 38 omega   39.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 39 omega   29.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 40 omega   73.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
 41 omega  100.00  170.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 42 omega  129.00  154.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 43 omega  112.00  155.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 44 omega  102.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 45 omega   88.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
 46 omega   37.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 47 omega  105.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 48 omega   34.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 49 omega  108.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 50 omega   38.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -180.0000 65

#__ type_ start__ end____ width___ exp.time_
 51 omega   46.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -66.0000   97.6515 25

#__ type_ start__ end____ width___ exp.time_
 52 omega   85.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 53 omega   44.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 54 omega   54.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 55 omega   42.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 56 omega   97.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -65.0000 -117.0446 26

#__ type_ start__ end____ width___ exp.time_
 57 omega   71.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 58 omega   67.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 59 omega  115.00  145.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 60 omega   89.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 61 omega   82.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 62 omega  140.00  166.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 63 omega   88.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -85.0000 -151.0570 25

#__ type_ start__ end____ width___ exp.time_
 64 omega   44.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -85.0000 -151.0570 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1609057000
_diffrn_orient_matrix_UB_12      -0.0122817000
_diffrn_orient_matrix_UB_13      -0.0613668000
_diffrn_orient_matrix_UB_21      -0.0389676000
_diffrn_orient_matrix_UB_22      0.0367644000
_diffrn_orient_matrix_UB_23      0.0660872000
_diffrn_orient_matrix_UB_31      -0.0202602000
_diffrn_orient_matrix_UB_32      0.0267822000
_diffrn_orient_matrix_UB_33      -0.1185706000
_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                6945
_reflns_number_total             7133
_reflns_odcompleteness_completeness 95.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_threshold_expression     >2sigma(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    
;
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         2.164
_refine_diff_density_min         -2.643
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0317P)²+25.0515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0915
_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
N3 N 0.5799(5) 0.56444(15) 0.7155(5) 0.0332(6) Uani 1 1 d . A .
C11 C 0.4550(5) 0.62400(14) 0.9008(4) 0.0202(9) Uani 1 1 d . . .
C32 C 0.5979(6) 0.52354(15) 0.6932(4) 0.0253(10) Uani 1 1 d . . .
N2 N 0.3649(5) 0.53768(12) 0.6407(4) 0.0252(5) Uani 1 1 d . A .
N1 N 0.3091(4) 0.68473(11) 0.7498(4) 0.0209(8) Uani 1 1 d . . .
C12 C 0.4379(5) 0.57302(14) 0.6834(4) 0.0205(9) Uani 1 1 d . . .
C5 C 0.3671(5) 0.69426(15) 0.8782(5) 0.0227(9) Uani 1 1 d . . .
C8 C 0.5610(6) 0.62973(19) 1.1742(5) 0.0337(12) Uani 1 1 d . . .
H8 H 0.5961 0.6315 1.2639 0.040 Uiso 1 1 calc R . .
C37 C 0.1013(6) 0.64324(16) 0.0396(5) 0.0310(11) Uani 1 1 d . . .
H37 H 0.1486 0.6401 -0.0165 0.037 Uiso 1 1 calc R . .
C6 C 0.4423(5) 0.66034(15) 0.9632(5) 0.0213(9) Uani 1 1 d . . .
C33 C 0.2516(5) 0.63427(13) 0.5036(4) 0.01699(7) Uani 1 1 d . . .
C31 C 0.7205(6) 0.50053(16) 0.7095(5) 0.0301(11) Uani 1 1 d . . .
H31 H 0.8126 0.5120 0.7416 0.036 Uiso 1 1 calc R . .
C7 C 0.4951(6) 0.66306(17) 1.0985(5) 0.0284(11) Uani 1 1 d . . .
H7 H 0.4858 0.6874 1.1374 0.034 Uiso 1 1 calc R . .
C40 C -0.0405(6) 0.65152(16) 0.2061(5) 0.0311(11) Uani 1 1 d . . .
H40 H -0.0889 0.6541 0.2614 0.037 Uiso 1 1 calc R . .
C38 C -0.0439(6) 0.65365(17) -0.0085(5) 0.0340(12) Uani 1 1 d . . .
H38 H -0.0934 0.6583 -0.0966 0.041 Uiso 1 1 calc R . .
C29 C 0.5601(7) 0.44220(16) 0.6267(5) 0.0331(12) Uani 1 1 d . . .
H29 H 0.5499 0.4146 0.6044 0.040 Uiso 1 1 calc R . .
C34 C 0.1870(5) 0.63698(13) 0.3975(4) 0.01699(7) Uani 1 1 d . . .
C9 C 0.5741(6) 0.59361(17) 1.1151(5) 0.0300(11) Uani 1 1 d . . .
H9 H 0.6176 0.5710 1.1654 0.036 Uiso 1 1 calc R . .
C27 C 0.4603(6) 0.50627(15) 0.6457(5) 0.0256(10) Uani 1 1 d . . .
C28 C 0.4381(6) 0.46502(15) 0.6111(5) 0.0282(11) Uani 1 1 d . . .
H28 H 0.3462 0.4535 0.5792 0.034 Uiso 1 1 calc R . .
C1 C 0.2363(6) 0.71336(15) 0.6632(5) 0.0274(10) Uani 1 1 d . . .
H1 H 0.1947 0.7063 0.5762 0.033 Uiso 1 1 calc R . .
C2 C 0.2210(7) 0.75290(17) 0.6986(6) 0.0381(13) Uani 1 1 d . . .
H2 H 0.1704 0.7722 0.6366 0.046 Uiso 1 1 calc R . .
C3 C 0.2825(7) 0.76315(17) 0.8281(6) 0.0391(14) Uani 1 1 d . . .
H3 H 0.2747 0.7897 0.8544 0.047 Uiso 1 1 calc R . .
C39 C -0.1157(6) 0.65722(18) 0.0746(5) 0.0351(12) Uani 1 1 d . . .
H39 H -0.2140 0.6634 0.0420 0.042 Uiso 1 1 calc R . .
C10 C 0.5230(5) 0.59102(16) 0.9814(5) 0.0255(10) Uani 1 1 d . . .
H10 H 0.5342 0.5666 0.9440 0.031 Uiso 1 1 calc R . .
C35 C 0.1065(5) 0.64196(14) 0.2574(5) 0.0229(9) Uani 1 1 d . . .
C36 C 0.1760(6) 0.63752(15) 0.1713(5) 0.0269(10) Uani 1 1 d . . .
H36 H 0.2736 0.6306 0.2032 0.032 Uiso 1 1 calc R . .
C4 C 0.3554(6) 0.73385(17) 0.9181(5) 0.0318(11) Uani 1 1 d . . .
H4 H 0.3967 0.7405 1.0055 0.038 Uiso 1 1 calc R . .
C30 C 0.6982(7) 0.45960(16) 0.6753(5) 0.0341(13) Uani 1 1 d . . .
H30 H 0.7776 0.4432 0.6851 0.041 Uiso 1 1 calc R . .
C13 C 0.2089(5) 0.53233(15) 0.6007(5) 0.0252(5) Uani 1 1 d . . .
H13C H 0.1628 0.5590 0.5886 0.030 Uiso 0.394(5) 1 calc PR A 2
H13D H 0.1704 0.5180 0.5185 0.030 Uiso 0.394(5) 1 calc PR A 2
H13A H 0.1741 0.5130 0.5297 0.030 Uiso 0.606(5) 1 calc PR A 1
H13B H 0.1608 0.5583 0.5699 0.030 Uiso 0.606(5) 1 calc PR A 1
Pt1 Pt 0.36213(2) 0.626894(5) 0.704692(17) 0.01699(7) Uani 1 1 d . . .
C50 C 0.2308(4) 0.2486(3) 0.2716(6) 0.0687(5) Uani 1 1 d D . .
H50C H 0.2507 0.2196 0.2877 0.082 Uiso 0.641(4) 1 calc PR B 3
H50D H 0.2473 0.2612 0.3544 0.082 Uiso 0.641(4) 1 calc PR B 3
H50A H 0.2084 0.2677 0.3274 0.082 Uiso 0.359(4) 1 calc PR B 2
H50B H 0.2612 0.2227 0.3161 0.082 Uiso 0.359(4) 1 calc PR B 2
Cl1 Cl 0.0511(3) 0.25344(11) 0.1777(4) 0.0687(5) Uani 0.641(4) 1 d PD B 3
C21 C 0.7540(8) 0.6123(2) 0.6764(7) 0.0332(6) Uani 0.606(5) 1 d PGD A 1
C26 C 0.6685(6) 0.6407(2) 0.5869(7) 0.0332(6) Uani 0.606(5) 1 d PG A 1
H26 H 0.5745 0.6457 0.5798 0.040 Uiso 0.606(5) 1 calc PR A 1
C25 C 0.7235(7) 0.66142(19) 0.5080(6) 0.0332(6) Uani 0.606(5) 1 d PG A 1
H25 H 0.6663 0.6804 0.4481 0.040 Uiso 0.606(5) 1 calc PR A 1
C24 C 0.8639(7) 0.6538(2) 0.5186(6) 0.0332(6) Uani 0.606(5) 1 d PG A 1
H24 H 0.9007 0.6677 0.4658 0.040 Uiso 0.606(5) 1 calc PR A 1
C23 C 0.9494(6) 0.6255(2) 0.6081(7) 0.0332(6) Uani 0.606(5) 1 d PG A 1
H23 H 1.0434 0.6204 0.6152 0.040 Uiso 0.606(5) 1 calc PR A 1
C22 C 0.8945(7) 0.6047(2) 0.6870(6) 0.0332(6) Uani 0.606(5) 1 d PG A 1
H22 H 0.9517 0.5858 0.7469 0.040 Uiso 0.606(5) 1 calc PR A 1
C26A C 0.6441(10) 0.6479(3) 0.5947(11) 0.0332(6) Uani 0.394(5) 1 d PG A 2
H26A H 0.5561 0.6521 0.6022 0.040 Uiso 0.394(5) 1 calc PR A 2
C25A C 0.6818(10) 0.6719(3) 0.5104(9) 0.0332(6) Uani 0.394(5) 1 d PG A 2
H25A H 0.6189 0.6921 0.4616 0.040 Uiso 0.394(5) 1 calc PR A 2
C24A C 0.8134(11) 0.6657(3) 0.4992(9) 0.0332(6) Uani 0.394(5) 1 d PG A 2
H24A H 0.8386 0.6817 0.4428 0.040 Uiso 0.394(5) 1 calc PR A 2
C23A C 0.9073(9) 0.6355(3) 0.5722(10) 0.0332(6) Uani 0.394(5) 1 d PG A 2
H23A H 0.9953 0.6313 0.5647 0.040 Uiso 0.394(5) 1 calc PR A 2
C22A C 0.8696(11) 0.6115(3) 0.6565(10) 0.0332(6) Uani 0.394(5) 1 d PG A 2
H22A H 0.9325 0.5913 0.7053 0.040 Uiso 0.394(5) 1 calc PR A 2
C21A C 0.7381(13) 0.6177(4) 0.6677(11) 0.0332(6) Uani 0.394(5) 1 d PGD A 2
C14A C 0.1761(16) 0.5103(4) 0.6918(14) 0.0252(5) Uani 0.394(5) 1 d P A 2
C15A C 0.2084(14) 0.5265(4) 0.8117(13) 0.0252(5) Uani 0.394(5) 1 d P A 2
H15A H 0.2562 0.5514 0.8331 0.030 Uiso 0.394(5) 1 calc PR A 2
C16A C 0.1694(14) 0.5053(4) 0.9051(13) 0.0252(5) Uani 0.394(5) 1 d P A 2
H16A H 0.1895 0.5163 0.9867 0.030 Uiso 0.394(5) 1 calc PR A 2
C17A C 0.1015(14) 0.4684(4) 0.8697(14) 0.0252(5) Uani 0.394(5) 1 d P A 2
H17A H 0.0752 0.4540 0.9286 0.030 Uiso 0.394(5) 1 calc PR A 2
C18A C 0.0711(14) 0.4519(4) 0.7494(13) 0.0252(5) Uani 0.394(5) 1 d P A 2
H18A H 0.0244 0.4267 0.7283 0.030 Uiso 0.394(5) 1 calc PR A 2
C19A C 0.1088(14) 0.4721(4) 0.6599(13) 0.0252(5) Uani 0.394(5) 1 d P A 2
H19A H 0.0898 0.4606 0.5793 0.030 Uiso 0.394(5) 1 calc PR A 2
C14 C 0.1678(7) 0.51612(16) 0.7168(5) 0.0252(5) Uani 0.606(5) 1 d PG A 1
C15 C 0.1917(7) 0.54059(13) 0.8245(5) 0.0252(5) Uani 0.606(5) 1 d PG A 1
H15 H 0.2245 0.5673 0.8265 0.030 Uiso 0.606(5) 1 calc PR A 1
C16 C 0.1665(6) 0.52517(16) 0.9291(4) 0.0252(5) Uani 0.606(5) 1 d PG A 1
H16 H 0.1825 0.5415 1.0011 0.030 Uiso 0.606(5) 1 calc PR A 1
C17 C 0.1174(6) 0.48528(17) 0.9262(5) 0.0252(5) Uani 0.606(5) 1 d PG A 1
H17 H 0.1005 0.4750 0.9962 0.030 Uiso 0.606(5) 1 calc PR A 1
C18 C 0.0935(6) 0.46081(13) 0.8185(6) 0.0252(5) Uani 0.606(5) 1 d PG A 1
H18 H 0.0606 0.4341 0.8166 0.030 Uiso 0.606(5) 1 calc PR A 1
C19 C 0.1187(7) 0.47623(15) 0.7139(5) 0.0252(5) Uani 0.606(5) 1 d PG A 1
H19 H 0.1027 0.4599 0.6419 0.030 Uiso 0.606(5) 1 calc PR A 1
C20 C 0.6989(6) 0.59429(17) 0.7690(5) 0.0332(6) Uani 1 1 d D . .
H20A H 0.7789 0.5809 0.8372 0.040 Uiso 0.606(5) 1 calc PR A 1
H20B H 0.6660 0.6164 0.8085 0.040 Uiso 0.606(5) 1 calc PR A 1
H20C H 0.7844 0.5800 0.8266 0.040 Uiso 0.394(5) 1 calc PR A 2
H20D H 0.6725 0.6140 0.8206 0.040 Uiso 0.394(5) 1 calc PR A 2
Cl2 Cl 0.3602(2) 0.26837(7) 0.2188(2) 0.0687(5) Uani 1 1 d D B .
Cl1A Cl 0.0783(6) 0.24229(19) 0.1158(6) 0.0687(5) Uani 0.359(4) 1 d PD B 2


_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
N3 C32 1.385(7) . ?
N3 C12 1.356(6) . ?
N3 C20 1.476(7) . ?
C11 C6 1.410(6) . ?
C11 C10 1.402(7) . ?
C11 Pt1 2.031(5) . ?
C32 C31 1.392(7) . ?
C32 C27 1.392(8) . ?
N2 C12 1.352(6) . ?
N2 C27 1.390(6) . ?
N2 C13 1.461(6) . ?
N1 C5 1.364(6) . ?
N1 C1 1.342(6) . ?
N1 Pt1 2.080(4) . ?
C12 Pt1 1.970(4) . ?
C5 C6 1.466(7) . ?
C5 C4 1.390(7) . ?
C8 C7 1.381(8) . ?
C8 C9 1.386(8) . ?
C37 C38 1.384(8) . ?
C37 C36 1.386(7) . ?
C6 C7 1.403(7) . ?
C33 C34 1.116(6) . ?
C33 Pt1 2.105(4) . ?
C31 C30 1.386(8) . ?
C40 C39 1.384(8) . ?
C40 C35 1.393(7) . ?
C38 C39 1.389(9) . ?
C29 C28 1.385(8) . ?
C29 C30 1.397(9) . ?
C34 C35 1.471(6) . ?
C9 C10 1.386(7) . ?
C27 C28 1.397(7) . ?
C1 C2 1.379(7) . ?
C2 C3 1.382(9) . ?
C3 C4 1.378(8) . ?
C35 C36 1.403(7) . ?
C13 C14A 1.392(15) . ?
C13 C14 1.604(6) . ?
C50 Cl1 1.704(4) . ?
C50 Cl2 1.748(4) . ?
C50 Cl1A 1.832(5) . ?
C21 C26 1.3900 . ?
C21 C22 1.3900 . ?
C21 C20 1.478(4) . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C26A C25A 1.3900 . ?
C26A C21A 1.3900 . ?
C25A C24A 1.3900 . ?
C24A C23A 1.3900 . ?
C23A C22A 1.3900 . ?
C22A C21A 1.3900 . ?
C21A C20 1.544(5) . ?
C14A C15A 1.362(18) . ?
C14A C19A 1.398(17) . ?
C15A C16A 1.432(18) . ?
C16A C17A 1.367(18) . ?
C17A C18A 1.373(18) . ?
C18A C19A 1.374(18) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?

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
C32 N3 C20 124.7(5) . . ?
C12 N3 C32 110.5(4) . . ?
C12 N3 C20 124.8(5) . . ?
C6 C11 Pt1 114.0(3) . . ?
C10 C11 C6 116.3(4) . . ?
C10 C11 Pt1 129.6(4) . . ?
N3 C32 C31 132.0(5) . . ?
N3 C32 C27 106.3(4) . . ?
C31 C32 C27 121.7(5) . . ?
C12 N2 C27 110.4(4) . . ?
C12 N2 C13 125.3(4) . . ?
C27 N2 C13 124.2(4) . . ?
C5 N1 Pt1 114.9(3) . . ?
C1 N1 C5 119.6(4) . . ?
C1 N1 Pt1 125.2(3) . . ?
N3 C12 Pt1 124.6(4) . . ?
N2 C12 N3 106.6(4) . . ?
N2 C12 Pt1 128.8(4) . . ?
N1 C5 C6 114.5(4) . . ?
N1 C5 C4 119.9(5) . . ?
C4 C5 C6 125.5(5) . . ?
C7 C8 C9 119.3(5) . . ?
C38 C37 C36 119.8(5) . . ?
C11 C6 C5 115.9(4) . . ?
C7 C6 C11 121.5(5) . . ?
C7 C6 C5 122.6(4) . . ?
C34 C33 Pt1 176.2(4) . . ?
C30 C31 C32 116.5(5) . . ?
C8 C7 C6 120.3(5) . . ?
C39 C40 C35 121.3(5) . . ?
C37 C38 C39 120.2(5) . . ?
C28 C29 C30 121.5(5) . . ?
C33 C34 C35 177.4(5) . . ?
C8 C9 C10 120.4(5) . . ?
C32 C27 C28 121.6(5) . . ?
N2 C27 C32 106.3(4) . . ?
N2 C27 C28 132.1(5) . . ?
C29 C28 C27 116.6(5) . . ?
N1 C1 C2 122.4(5) . . ?
C1 C2 C3 118.5(5) . . ?
C4 C3 C2 119.7(5) . . ?
C40 C39 C38 119.7(5) . . ?
C9 C10 C11 122.2(5) . . ?
C40 C35 C34 121.2(5) . . ?
C40 C35 C36 118.0(5) . . ?
C36 C35 C34 120.8(5) . . ?
C37 C36 C35 120.9(5) . . ?
C3 C4 C5 119.9(5) . . ?
C31 C30 C29 122.0(5) . . ?
N2 C13 C14 112.0(4) . . ?
C14A C13 N2 111.6(7) . . ?
C14A C13 C14 11.8(6) . . ?
C11 Pt1 N1 80.28(17) . . ?
C11 Pt1 C33 174.26(17) . . ?
N1 Pt1 C33 94.54(16) . . ?
C12 Pt1 C11 93.12(19) . . ?
C12 Pt1 N1 171.97(18) . . ?
C12 Pt1 C33 92.23(18) . . ?
Cl1 C50 Cl2 120.2(3) . . ?
Cl1 C50 Cl1A 29.8(2) . . ?
Cl2 C50 Cl1A 99.9(3) . . ?
C26 C21 C22 120.0 . . ?
C26 C21 C20 118.7(5) . . ?
C22 C21 C20 121.0(5) . . ?
C25 C26 C21 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C26A C21A C20 118.5(7) . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A C20 121.2(7) . . ?
C13 C14A C19A 120.2(12) . . ?
C15A C14A C13 119.6(11) . . ?
C15A C14A C19A 120.2(13) . . ?
C14A C15A C16A 120.7(12) . . ?
C17A C16A C15A 117.4(12) . . ?
C16A C17A C18A 121.8(13) . . ?
C17A C18A C19A 120.7(12) . . ?
C18A C19A C14A 119.1(12) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 C13 119.5(4) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C14 120.0 . . ?
N3 C20 C21 116.2(5) . . ?
N3 C20 C21A 115.2(7) . . ?
C21 C20 C21A 8.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C32 C31 C30 -179.2(5) . . . . ?
N3 C32 C27 N2 0.3(5) . . . . ?
N3 C32 C27 C28 179.2(5) . . . . ?
N3 C12 Pt1 C11 -67.2(4) . . . . ?
N3 C12 Pt1 N1 -32.8(15) . . . . ?
N3 C12 Pt1 C33 114.8(4) . . . . ?
C11 C6 C7 C8 -0.2(8) . . . . ?
C32 N3 C12 N2 0.0(6) . . . . ?
C32 N3 C12 Pt1 177.8(3) . . . . ?
C32 N3 C20 C21 81.8(7) . . . . ?
C32 N3 C20 C21A 91.1(7) . . . . ?
C32 C31 C30 C29 0.2(8) . . . . ?
C32 C27 C28 C29 0.1(7) . . . . ?
N2 C12 Pt1 C11 110.0(4) . . . . ?
N2 C12 Pt1 N1 144.5(11) . . . . ?
N2 C12 Pt1 C33 -67.9(4) . . . . ?
N2 C27 C28 C29 178.6(5) . . . . ?
N2 C13 C14A C15A 64.8(13) . . . . ?
N2 C13 C14A C19A -116.1(11) . . . . ?
N2 C13 C14 C15 66.0(5) . . . . ?
N2 C13 C14 C19 -109.0(4) . . . . ?
N1 C5 C6 C11 5.2(6) . . . . ?
N1 C5 C6 C7 -173.0(5) . . . . ?
N1 C5 C4 C3 1.4(8) . . . . ?
N1 C1 C2 C3 -0.3(9) . . . . ?
C12 N3 C32 C31 179.4(5) . . . . ?
C12 N3 C32 C27 -0.2(6) . . . . ?
C12 N3 C20 C21 -99.5(6) . . . . ?
C12 N3 C20 C21A -90.2(7) . . . . ?
C12 N2 C27 C32 -0.4(5) . . . . ?
C12 N2 C27 C28 -179.0(5) . . . . ?
C12 N2 C13 C14A -106.7(8) . . . . ?
C12 N2 C13 C14 -94.0(5) . . . . ?
C5 N1 C1 C2 1.9(8) . . . . ?
C5 N1 Pt1 C11 5.1(3) . . . . ?
C5 N1 Pt1 C12 -29.9(14) . . . . ?
C5 N1 Pt1 C33 -177.4(3) . . . . ?
C5 C6 C7 C8 177.8(5) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C37 C38 C39 C40 1.9(8) . . . . ?
C6 C11 C10 C9 0.5(7) . . . . ?
C6 C11 Pt1 N1 -2.1(3) . . . . ?
C6 C11 Pt1 C12 173.3(4) . . . . ?
C6 C11 Pt1 C33 -28(2) . . . . ?
C6 C5 C4 C3 179.5(5) . . . . ?
C33 C34 C35 C40 -125(12) . . . . ?
C33 C34 C35 C36 55(12) . . . . ?
C31 C32 C27 N2 -179.3(5) . . . . ?
C31 C32 C27 C28 -0.5(8) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C40 C35 C36 C37 1.2(7) . . . . ?
C38 C37 C36 C35 0.3(8) . . . . ?
C34 C33 Pt1 C11 -75(7) . . . . ?
C34 C33 Pt1 N1 -100(6) . . . . ?
C34 C33 Pt1 C12 84(6) . . . . ?
C34 C35 C36 C37 -178.3(4) . . . . ?
C9 C8 C7 C6 -0.1(8) . . . . ?
C27 C32 C31 C30 0.3(7) . . . . ?
C27 N2 C12 N3 0.2(6) . . . . ?
C27 N2 C12 Pt1 -177.4(3) . . . . ?
C27 N2 C13 C14A 70.0(8) . . . . ?
C27 N2 C13 C14 82.8(6) . . . . ?
C28 C29 C30 C31 -0.5(8) . . . . ?
C1 N1 C5 C6 179.2(4) . . . . ?
C1 N1 C5 C4 -2.4(7) . . . . ?
C1 N1 Pt1 C11 178.5(4) . . . . ?
C1 N1 Pt1 C12 143.5(12) . . . . ?
C1 N1 Pt1 C33 -4.0(4) . . . . ?
C1 C2 C3 C4 -0.8(10) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C39 C40 C35 C34 178.4(5) . . . . ?
C39 C40 C35 C36 -1.1(8) . . . . ?
C10 C11 C6 C5 -178.2(4) . . . . ?
C10 C11 C6 C7 0.0(7) . . . . ?
C10 C11 Pt1 N1 174.7(5) . . . . ?
C10 C11 Pt1 C12 -9.9(5) . . . . ?
C10 C11 Pt1 C33 149.2(16) . . . . ?
C35 C40 C39 C38 -0.4(8) . . . . ?
C36 C37 C38 C39 -1.9(8) . . . . ?
C4 C5 C6 C11 -173.0(5) . . . . ?
C4 C5 C6 C7 8.8(8) . . . . ?
C30 C29 C28 C27 0.3(8) . . . . ?
C13 N2 C12 N3 177.4(5) . . . . ?
C13 N2 C12 Pt1 -0.3(7) . . . . ?
C13 N2 C27 C32 -177.5(4) . . . . ?
C13 N2 C27 C28 3.8(8) . . . . ?
C13 C14A C15A C16A 177.0(11) . . . . ?
C13 C14A C19A C18A -176.8(12) . . . . ?
C13 C14 C15 C16 -175.0(6) . . . . ?
C13 C14 C19 C18 175.0(5) . . . . ?
Pt1 C11 C6 C5 -0.9(5) . . . . ?
Pt1 C11 C6 C7 177.3(4) . . . . ?
Pt1 C11 C10 C9 -176.3(4) . . . . ?
Pt1 N1 C5 C6 -7.0(5) . . . . ?
Pt1 N1 C5 C4 171.4(4) . . . . ?
Pt1 N1 C1 C2 -171.2(4) . . . . ?
Pt1 C33 C34 C35 168(8) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C26 C21 C20 N3 72.3(7) . . . . ?
C26 C21 C20 C21A -13(5) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C21 C20 N3 -114.7(5) . . . . ?
C22 C21 C20 C21A 160(6) . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C26A C21A C20 N3 73.3(8) . . . . ?
C26A C21A C20 C21 172(6) . . . . ?
C25A C26A C21A C22A 0.0 . . . . ?
C25A C26A C21A C20 174.7(11) . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C22A C21A C26A 0.0 . . . . ?
C23A C22A C21A C20 -174.5(11) . . . . ?
C22A C21A C20 N3 -112.1(7) . . . . ?
C22A C21A C20 C21 -13(5) . . . . ?
C21A C26A C25A C24A 0.0 . . . . ?
C14A C13 C14 C15 157(4) . . . . ?
C14A C13 C14 C19 -18(4) . . . . ?
C14A C15A C16A C17A 1.1(19) . . . . ?
C15A C14A C19A C18A 2.4(19) . . . . ?
C15A C16A C17A C18A -0.1(19) . . . . ?
C16A C17A C18A C19A 0(2) . . . . ?
C17A C18A C19A C14A -1.3(19) . . . . ?
C19A C14A C15A C16A -2(2) . . . . ?
C14 C13 C14A C15A -29(3) . . . . ?
C14 C13 C14A C19A 150(5) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C20 N3 C32 C31 -1.8(9) . . . . ?
C20 N3 C32 C27 178.6(4) . . . . ?
C20 N3 C12 N2 -178.9(4) . . . . ?
C20 N3 C12 Pt1 -1.1(7) . . . . ?
C20 C21 C26 C25 173.0(7) . . . . ?
C20 C21 C22 C23 -172.9(7) . . . . ?

# start Validation Reply Form
_vrf_PLAT972_3_CCDC985306        
;
PROBLEM: Check Calcd Residual Density  0.34A From    Cl1A      -2.52 eA-3  
RESPONSE: Rather high values of the Residual Density
in the structural model are due to the small size and
rather high instability of the crystals on air.
;
# 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/. 
# 
# Audit and citation data items have may 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_ptbr
_database_code_depnum_ccdc_archive 'CCDC 985307'
_audit_update_record             
;
2014-02-05 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_audit_creation_date             2014-01-20
_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         'C34 H26 Br N3 Pt'
_chemical_formula_sum            'C34 H26 Br N3 Pt'
_chemical_formula_weight         751.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1357(3)
_cell_length_b                   17.1603(4)
_cell_length_c                   14.9407(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.474(3)
_cell_angle_gamma                90.00
_cell_volume                     2751.54(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8413
_cell_measurement_theta_min      3.0335
_exptl_absorpt_coefficient_mu    6.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64051
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17261
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         3.04
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9777
_diffrn_measured_fraction_theta_max 0.9777
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   42.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9544    0.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega    9.00   36.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9544   38.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -30.00   -3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9544   38.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   19.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4232   38.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4232  178.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega  -58.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4232  -57.0000 -120.0000 67
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0035353000
_diffrn_orient_matrix_UB_12      -0.0264673000
_diffrn_orient_matrix_UB_13      -0.0371048000
_diffrn_orient_matrix_UB_21      0.0590467000
_diffrn_orient_matrix_UB_22      -0.0154113000
_diffrn_orient_matrix_UB_23      0.0235541000
_diffrn_orient_matrix_UB_31      -0.0294486000
_diffrn_orient_matrix_UB_32      -0.0277679000
_diffrn_orient_matrix_UB_33      0.0222403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5774
_reflns_number_total             6296
_reflns_odcompleteness_completeness 96.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_threshold_expression     >2sigma(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    
;
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         0.890
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1296P)²+16.5374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1682
_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
Pt1 Pt 0.08638(2) 0.197450(14) 0.976123(16) 0.01949(13) Uani 1 1 d . . .
Br1 Br -0.13011(8) 0.22459(5) 0.88312(6) 0.0378(2) Uani 1 1 d . . .
C14 C 0.1083(6) 0.3054(4) 1.0256(5) 0.0190(13) Uani 1 1 d . . .
N1 N 0.0781(6) 0.0810(3) 0.9345(4) 0.0231(12) Uani 1 1 d . . .
C11 C 0.2606(7) 0.1677(4) 1.0504(4) 0.0181(13) Uani 1 1 d . . .
C16 C 0.2677(7) 0.4089(4) 0.8841(5) 0.0223(13) Uani 1 1 d . . .
C4 C 0.2017(8) -0.0383(4) 0.9605(5) 0.0281(8) Uani 1 1 d . . .
C25 C -0.1366(11) 0.3046(5) 1.3318(7) 0.041(2) Uani 1 1 d . . .
H25 H -0.1346 0.3072 1.3944 0.049 Uiso 1 1 calc R . .
C22 C 0.0892(7) 0.2725(4) 1.1844(5) 0.0240(14) Uani 1 1 d . . .
H22A H 0.1592 0.2769 1.2391 0.029 Uiso 1 1 calc R . .
H22B H 0.0877 0.2195 1.1615 0.029 Uiso 1 1 calc R . .
C7 C 0.3975(7) 0.0507(5) 1.0794(5) 0.0284(15) Uani 1 1 d . . .
C28 C -0.1433(8) 0.2975(4) 1.1439(6) 0.0283(16) Uani 1 1 d . . .
H28 H -0.1451 0.2958 1.0813 0.034 Uiso 1 1 calc R . .
C33 C 0.1419(7) 0.4528(4) 1.2040(5) 0.0256(15) Uani 1 1 d . . .
H33 H 0.1344 0.4329 1.2602 0.031 Uiso 1 1 calc R . .
C17 C 0.3777(7) 0.3743(5) 0.9339(5) 0.0293(16) Uani 1 1 d . . .
H17 H 0.3751 0.3313 0.9713 0.035 Uiso 1 1 calc R . .
N3 N 0.1078(6) 0.3259(4) 1.1135(4) 0.0245(12) Uani 1 1 d . . .
C26 C -0.2493(10) 0.3133(5) 1.2635(7) 0.039(2) Uani 1 1 d . . .
H26 H -0.3225 0.3216 1.2809 0.047 Uiso 1 1 calc R . .
C8 C 0.4921(7) 0.0981(6) 1.1362(5) 0.0345(19) Uani 1 1 d . . .
H8 H 0.5703 0.0774 1.1638 0.041 Uiso 1 1 calc R . .
C24 C -0.0275(9) 0.2921(4) 1.3053(6) 0.0308(17) Uani 1 1 d . . .
H24 H 0.0478 0.2866 1.3503 0.037 Uiso 1 1 calc R . .
C31 C 0.1737(7) 0.5620(5) 1.1080(6) 0.0300(16) Uani 1 1 d . . .
H31 H 0.1860 0.6152 1.1026 0.036 Uiso 1 1 calc R . .
C5 C 0.3201(9) -0.0728(5) 1.0083(6) 0.0357(18) Uani 1 1 d . . .
H5 H 0.3327 -0.1257 1.0008 0.043 Uiso 1 1 calc R . .
C2 C -0.0063(8) -0.0383(4) 0.8617(5) 0.0281(8) Uani 1 1 d . . .
H2 H -0.0733 -0.0645 0.8227 0.034 Uiso 1 1 calc R . .
C15 C 0.1429(7) 0.3756(4) 0.8882(5) 0.0239(14) Uani 1 1 d . . .
H15A H 0.0765 0.4076 0.8508 0.029 Uiso 1 1 calc R . .
H15B H 0.1337 0.3236 0.8617 0.029 Uiso 1 1 calc R . .
C12 C 0.2830(7) 0.0870(4) 1.0357(5) 0.0238(14) Uani 1 1 d . . .
C27 C -0.2529(9) 0.3097(5) 1.1702(7) 0.037(2) Uani 1 1 d . . .
H27 H -0.3282 0.3154 1.1252 0.045 Uiso 1 1 calc R . .
C9 C 0.4672(7) 0.1751(5) 1.1501(5) 0.0301(16) Uani 1 1 d . . .
H9 H 0.5288 0.2053 1.1891 0.036 Uiso 1 1 calc R . .
C13 C 0.1876(7) 0.0414(4) 0.9754(5) 0.0228(14) Uani 1 1 d . . .
C18 C 0.4915(7) 0.4034(6) 0.9285(6) 0.0366(19) Uani 1 1 d . . .
H18 H 0.5649 0.3799 0.9622 0.044 Uiso 1 1 calc R . .
C10 C 0.3519(7) 0.2094(4) 1.1073(5) 0.0233(14) Uani 1 1 d . . .
H10 H 0.3384 0.2616 1.1183 0.028 Uiso 1 1 calc R . .
C32 C 0.1641(7) 0.5314(4) 1.1931(6) 0.0286(16) Uani 1 1 d . . .
H32 H 0.1730 0.5647 1.2435 0.034 Uiso 1 1 calc R . .
C30 C 0.1649(6) 0.5130(4) 1.0308(5) 0.0262(14) Uani 1 1 d . . .
H30 H 0.1728 0.5323 0.9744 0.031 Uiso 1 1 calc R . .
C34 C 0.1313(6) 0.4052(4) 1.1269(5) 0.0238(14) Uani 1 1 d . . .
C19 C 0.4963(8) 0.4678(5) 0.8726(6) 0.0343(18) Uani 1 1 d . . .
H19 H 0.5726 0.4873 0.8688 0.041 Uiso 1 1 calc R . .
C6 C 0.4128(8) -0.0302(5) 1.0638(6) 0.0350(18) Uani 1 1 d . . .
H6 H 0.4881 -0.0542 1.0923 0.042 Uiso 1 1 calc R . .
C20 C 0.3865(7) 0.5024(5) 0.8230(6) 0.0304(16) Uani 1 1 d . . .
H20 H 0.3887 0.5455 0.7857 0.036 Uiso 1 1 calc R . .
C21 C 0.2718(7) 0.4723(4) 0.8291(5) 0.0249(14) Uani 1 1 d . . .
H21 H 0.1980 0.4956 0.7956 0.030 Uiso 1 1 calc R . .
C23 C -0.0306(7) 0.2879(4) 1.2119(5) 0.0221(14) Uani 1 1 d . . .
C1 C -0.0158(8) 0.0412(4) 0.8798(5) 0.0281(8) Uani 1 1 d . . .
H1 H -0.0901 0.0671 0.8528 0.034 Uiso 1 1 calc R . .
C3 C 0.1030(8) -0.0779(4) 0.9021(5) 0.0281(8) Uani 1 1 d . . .
H3 H 0.1102 -0.1306 0.8902 0.034 Uiso 1 1 calc R . .
N2 N 0.1302(5) 0.3718(3) 0.9830(4) 0.0177(11) Uani 1 1 d . . .
C29 C 0.1439(6) 0.4346(4) 1.0432(5) 0.0220(13) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Br1 2.4843(8) . ?
Pt1 C14 1.986(6) . ?
Pt1 N1 2.088(6) . ?
Pt1 C11 2.026(7) . ?
C14 N3 1.360(9) . ?
C14 N2 1.357(9) . ?
N1 C13 1.387(10) . ?
N1 C1 1.331(10) . ?
C11 C12 1.435(10) . ?
C11 C10 1.345(10) . ?
C16 C17 1.386(10) . ?
C16 C15 1.520(10) . ?
C16 C21 1.372(10) . ?
C4 C5 1.448(12) . ?
C4 C13 1.402(10) . ?
C4 C3 1.385(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(16) . ?
C25 C24 1.391(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 N3 1.456(9) . ?
C22 C23 1.521(10) . ?
C7 C8 1.419(12) . ?
C7 C12 1.413(10) . ?
C7 C6 1.426(12) . ?
C28 H28 0.9300 . ?
C28 C27 1.394(13) . ?
C28 C23 1.398(11) . ?
C33 H33 0.9300 . ?
C33 C32 1.389(11) . ?
C33 C34 1.391(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(12) . ?
N3 C34 1.392(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(13) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.406(11) . ?
C31 C30 1.410(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.353(13) . ?
C2 H2 0.9300 . ?
C2 C1 1.401(10) . ?
C2 C3 1.384(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 N2 1.463(8) . ?
C12 C13 1.427(10) . ?
C27 H27 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.402(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(13) . ?
C10 H10 0.9300 . ?
C32 H32 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.387(11) . ?
C34 C29 1.390(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(12) . ?
C6 H6 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.402(11) . ?
C21 H21 0.9300 . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
N2 C29 1.385(8) . ?

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
C14 Pt1 Br1 92.2(2) . . ?
C14 Pt1 N1 174.5(3) . . ?
C14 Pt1 C11 91.5(3) . . ?
N1 Pt1 Br1 93.09(17) . . ?
C11 Pt1 Br1 176.20(19) . . ?
C11 Pt1 N1 83.2(3) . . ?
N3 C14 Pt1 124.6(5) . . ?
N2 C14 Pt1 128.9(5) . . ?
N2 C14 N3 106.5(6) . . ?
C13 N1 Pt1 111.9(5) . . ?
C1 N1 Pt1 129.7(5) . . ?
C1 N1 C13 118.3(6) . . ?
C12 C11 Pt1 109.9(5) . . ?
C10 C11 Pt1 131.6(5) . . ?
C10 C11 C12 118.6(6) . . ?
C17 C16 C15 120.3(7) . . ?
C21 C16 C17 119.7(7) . . ?
C21 C16 C15 120.0(7) . . ?
C13 C4 C5 116.5(7) . . ?
C3 C4 C5 125.1(7) . . ?
C3 C4 C13 118.4(8) . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.4(9) . . ?
C24 C25 H25 120.3 . . ?
H22A C22 H22B 107.8 . . ?
N3 C22 H22A 109.0 . . ?
N3 C22 H22B 109.0 . . ?
N3 C22 C23 113.1(6) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C8 C7 C6 123.7(8) . . ?
C12 C7 C8 117.3(7) . . ?
C12 C7 C6 119.0(8) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C23 119.7(8) . . ?
C23 C28 H28 120.1 . . ?
C32 C33 H33 121.6 . . ?
C34 C33 H33 121.6 . . ?
C34 C33 C32 116.8(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C14 N3 C22 125.3(6) . . ?
C14 N3 C34 110.0(6) . . ?
C34 N3 C22 124.7(6) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(9) . . ?
C27 C26 H26 119.7 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.2 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.3(9) . . ?
C23 C24 H24 119.8 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(8) . . ?
C6 C5 H5 119.1 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(7) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N2 C15 C16 112.5(5) . . ?
N2 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C7 C12 C11 121.8(7) . . ?
C7 C12 C13 118.6(7) . . ?
C13 C12 C11 119.6(6) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 119.9(9) . . ?
C26 C27 H27 120.0 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(8) . . ?
C10 C9 H9 119.0 . . ?
N1 C13 C4 122.0(7) . . ?
N1 C13 C12 115.4(6) . . ?
C4 C13 C12 122.6(7) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(7) . . ?
C19 C18 H18 119.9 . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C33 C32 C31 121.9(7) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C31 C30 H30 121.7 . . ?
C29 C30 C31 116.5(7) . . ?
C29 C30 H30 121.7 . . ?
C33 C34 N3 131.7(7) . . ?
C33 C34 C29 121.8(7) . . ?
C29 C34 N3 106.6(6) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(8) . . ?
C5 C6 H6 119.3 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.5(7) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C28 C23 C22 120.4(6) . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 C28 120.1(8) . . ?
N1 C1 C2 122.0(8) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(7) . . ?
C2 C3 H3 120.3 . . ?
C14 N2 C15 124.5(6) . . ?
C14 N2 C29 110.6(6) . . ?
C29 N2 C15 124.9(6) . . ?
C30 C29 C34 122.2(7) . . ?
N2 C29 C30 131.4(7) . . ?
N2 C29 C34 106.4(6) . . ?

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_ptcl
_database_code_depnum_ccdc_archive 'CCDC 985308'
_audit_update_record             
;
2014-02-05 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 Cl N3 Pt'
_chemical_formula_weight         558.97

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 1 21/n 1'

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

_cell_length_a                   11.4645(2)
_cell_length_b                   10.03648(15)
_cell_length_c                   18.1023(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2305(16)
_cell_angle_gamma                90.00
_cell_volume                     2027.62(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11750
_cell_measurement_theta_min      2.5916
_cell_measurement_theta_max      31.8240

_exptl_crystal_description       prizm
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    7.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78847
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18761
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         31.00
_reflns_number_total             6211
_reflns_number_gt                5661
_reflns_threshold_expression     >2sigma(I)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0386P)²+2.0200P] 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         6211
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.420006(9) 0.224558(10) 0.149996(5) 0.01042(4) Uani 1 1 d . . .
Cl1 Cl 0.56799(7) 0.10480(7) 0.24063(4) 0.01799(14) Uani 1 1 d . . .
C8 C 0.1146(3) 0.4081(4) -0.05155(17) 0.0208(6) Uani 1 1 d . . .
H8 H 0.0550 0.4397 -0.0915 0.025 Uiso 1 1 calc R . .
N2 N 0.5459(2) 0.4678(2) 0.21782(13) 0.0124(4) Uani 1 1 d . . .
C10 C 0.2520(3) 0.4435(3) 0.06932(16) 0.0144(5) Uani 1 1 d . . .
H10 H 0.2830 0.5006 0.1095 0.017 Uiso 1 1 calc R . .
N3 N 0.3894(2) 0.4315(2) 0.26334(13) 0.0128(4) Uani 1 1 d . . .
N1 N 0.3798(2) 0.0677(3) 0.07386(14) 0.0152(5) Uani 1 1 d . . .
C7 C 0.1563(3) 0.2786(3) -0.05268(18) 0.0184(6) Uani 1 1 d . . .
H7 H 0.1240 0.2228 -0.0932 0.022 Uiso 1 1 calc R . .
C20 C 0.4830(3) 0.7437(3) 0.37119(19) 0.0194(6) Uani 1 1 d . . .
H20 H 0.4660 0.8019 0.4073 0.023 Uiso 1 1 calc R . .
C5 C 0.2964(3) 0.0961(3) 0.00933(16) 0.0154(5) Uani 1 1 d . . .
C18 C 0.6114(3) 0.6858(3) 0.28617(17) 0.0174(5) Uani 1 1 d . . .
H18 H 0.6761 0.7035 0.2646 0.021 Uiso 1 1 calc R . .
C1 C 0.4343(3) -0.0516(3) 0.08218(19) 0.0205(6) Uani 1 1 d . . .
H1 H 0.4901 -0.0702 0.1270 0.025 Uiso 1 1 calc R . .
C12 C 0.4532(2) 0.3830(3) 0.21470(15) 0.0120(5) Uani 1 1 d . . .
C13 C 0.6343(3) 0.4552(3) 0.17141(17) 0.0175(6) Uani 1 1 d . . .
H13A H 0.6413 0.3625 0.1579 0.021 Uiso 1 1 calc R . .
H13B H 0.7120 0.4848 0.2003 0.021 Uiso 1 1 calc R . .
C22 C 0.4421(3) 0.5474(3) 0.29789(16) 0.0135(5) Uani 1 1 d . . .
C17 C 0.5413(3) 0.5720(3) 0.26766(15) 0.0131(5) Uani 1 1 d . . .
C15 C 0.2804(3) 0.3710(3) 0.27715(18) 0.0189(6) Uani 1 1 d . . .
H15A H 0.2400 0.3222 0.2323 0.023 Uiso 1 1 calc R . .
H15B H 0.2268 0.4407 0.2863 0.023 Uiso 1 1 calc R . .
C21 C 0.4115(3) 0.6319(3) 0.35128(17) 0.0175(6) Uani 1 1 d . . .
H21 H 0.3466 0.6144 0.3726 0.021 Uiso 1 1 calc R . .
C16 C 0.3068(4) 0.2775(4) 0.3443(3) 0.0361(10) Uani 1 1 d . . .
H16A H 0.3579 0.2069 0.3348 0.054 Uiso 1 1 calc R . .
H16B H 0.2332 0.2406 0.3518 0.054 Uiso 1 1 calc R . .
H16C H 0.3462 0.3256 0.3889 0.054 Uiso 1 1 calc R . .
C3 C 0.3249(3) -0.1200(4) -0.0397(2) 0.0304(8) Uani 1 1 d . . .
H3 H 0.3071 -0.1830 -0.0783 0.036 Uiso 1 1 calc R . .
C14 C 0.5970(3) 0.5385(5) 0.0997(2) 0.0344(9) Uani 1 1 d . . .
H14A H 0.6490 0.5195 0.0663 0.052 Uiso 1 1 calc R . .
H14B H 0.6025 0.6314 0.1128 0.052 Uiso 1 1 calc R . .
H14C H 0.5159 0.5174 0.0747 0.052 Uiso 1 1 calc R . .
C2 C 0.4094(3) -0.1477(4) 0.0259(2) 0.0283(7) Uani 1 1 d . . .
H2 H 0.4490 -0.2292 0.0322 0.034 Uiso 1 1 calc R . .
C9 C 0.1625(3) 0.4902(3) 0.00968(17) 0.0180(6) Uani 1 1 d . . .
H9 H 0.1344 0.5770 0.0108 0.022 Uiso 1 1 calc R . .
C4 C 0.2666(3) 0.0011(4) -0.04793(19) 0.0250(7) Uani 1 1 d . . .
H4 H 0.2078 0.0192 -0.0914 0.030 Uiso 1 1 calc R . .
C19 C 0.5794(3) 0.7716(3) 0.3388(2) 0.0193(6) Uani 1 1 d . . .
H19 H 0.6233 0.8492 0.3526 0.023 Uiso 1 1 calc R . .
C11 C 0.2971(3) 0.3136(3) 0.07109(16) 0.0133(5) Uani 1 1 d . . .
C6 C 0.2473(3) 0.2314(3) 0.00740(17) 0.0143(5) 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 C12 1.960(3) . ?
Pt1 C11 1.975(3) . ?
Pt1 N1 2.074(2) . ?
Pt1 Cl1 2.3960(7) . ?
C8 C7 1.387(5) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9300 . ?
N2 C12 1.352(4) . ?
N2 C17 1.390(3) . ?
N2 C13 1.462(4) . ?
C10 C9 1.390(4) . ?
C10 C11 1.401(4) . ?
C10 H10 0.9300 . ?
N3 C12 1.357(3) . ?
N3 C22 1.391(4) . ?
N3 C15 1.462(4) . ?
N1 C1 1.343(4) . ?
N1 C5 1.360(4) . ?
C7 C6 1.406(4) . ?
C7 H7 0.9300 . ?
C20 C21 1.388(4) . ?
C20 C19 1.392(5) . ?
C20 H20 0.9300 . ?
C5 C4 1.392(4) . ?
C5 C6 1.467(4) . ?
C18 C17 1.393(4) . ?
C18 C19 1.395(4) . ?
C18 H18 0.9300 . ?
C1 C2 1.384(5) . ?
C1 H1 0.9300 . ?
C13 C14 1.521(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C22 C21 1.390(4) . ?
C22 C17 1.392(4) . ?
C15 C16 1.510(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C21 H21 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 C2 1.378(5) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C11 C6 1.426(4) . ?

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
C12 Pt1 C11 94.24(12) . . ?
C12 Pt1 N1 175.15(10) . . ?
C11 Pt1 N1 81.35(11) . . ?
C12 Pt1 Cl1 89.29(8) . . ?
C11 Pt1 Cl1 176.45(9) . . ?
N1 Pt1 Cl1 95.11(7) . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C12 N2 C17 110.7(2) . . ?
C12 N2 C13 124.3(2) . . ?
C17 N2 C13 124.9(2) . . ?
C9 C10 C11 122.4(3) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 N3 C22 110.4(2) . . ?
C12 N3 C15 124.8(2) . . ?
C22 N3 C15 124.8(2) . . ?
C1 N1 C5 120.1(3) . . ?
C1 N1 Pt1 125.1(2) . . ?
C5 N1 Pt1 114.66(19) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N1 C5 C4 120.0(3) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 126.1(3) . . ?
C17 C18 C19 116.3(3) . . ?
C17 C18 H18 121.9 . . ?
C19 C18 H18 121.9 . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C12 N3 106.4(2) . . ?
N2 C12 Pt1 125.36(19) . . ?
N3 C12 Pt1 128.2(2) . . ?
N2 C13 C14 110.3(3) . . ?
N2 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N2 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C21 C22 N3 132.1(3) . . ?
C21 C22 C17 121.6(3) . . ?
N3 C22 C17 106.3(2) . . ?
N2 C17 C18 131.9(3) . . ?
N2 C17 C22 106.1(2) . . ?
C18 C17 C22 122.0(3) . . ?
N3 C15 C16 112.0(3) . . ?
N3 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C20 C21 C22 116.5(3) . . ?
C20 C21 H21 121.8 . . ?
C22 C21 H21 121.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C10 C11 C6 116.3(3) . . ?
C10 C11 Pt1 129.5(2) . . ?
C6 C11 Pt1 114.2(2) . . ?
C7 C6 C11 121.3(3) . . ?
C7 C6 C5 122.9(3) . . ?
C11 C6 C5 115.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 Pt1 N1 C1 152.4(11) . . . . ?
C11 Pt1 N1 C1 177.0(3) . . . . ?
Cl1 Pt1 N1 C1 -2.7(3) . . . . ?
C12 Pt1 N1 C5 -23.3(13) . . . . ?
C11 Pt1 N1 C5 1.2(2) . . . . ?
Cl1 Pt1 N1 C5 -178.49(19) . . . . ?
C9 C8 C7 C6 -0.7(5) . . . . ?
C1 N1 C5 C4 0.6(4) . . . . ?
Pt1 N1 C5 C4 176.6(2) . . . . ?
C1 N1 C5 C6 -178.3(3) . . . . ?
Pt1 N1 C5 C6 -2.3(3) . . . . ?
C5 N1 C1 C2 1.1(5) . . . . ?
Pt1 N1 C1 C2 -174.5(3) . . . . ?
C17 N2 C12 N3 -0.8(3) . . . . ?
C13 N2 C12 N3 -177.3(3) . . . . ?
C17 N2 C12 Pt1 178.1(2) . . . . ?
C13 N2 C12 Pt1 1.6(4) . . . . ?
C22 N3 C12 N2 -0.3(3) . . . . ?
C15 N3 C12 N2 179.4(3) . . . . ?
C22 N3 C12 Pt1 -179.2(2) . . . . ?
C15 N3 C12 Pt1 0.5(4) . . . . ?
C11 Pt1 C12 N2 -98.9(2) . . . . ?
N1 Pt1 C12 N2 -74.6(13) . . . . ?
Cl1 Pt1 C12 N2 80.7(2) . . . . ?
C11 Pt1 C12 N3 79.7(3) . . . . ?
N1 Pt1 C12 N3 104.1(12) . . . . ?
Cl1 Pt1 C12 N3 -100.7(2) . . . . ?
C12 N2 C13 C14 93.7(4) . . . . ?
C17 N2 C13 C14 -82.3(4) . . . . ?
C12 N3 C22 C21 -179.5(3) . . . . ?
C15 N3 C22 C21 0.8(5) . . . . ?
C12 N3 C22 C17 1.2(3) . . . . ?
C15 N3 C22 C17 -178.4(3) . . . . ?
C12 N2 C17 C18 -175.7(3) . . . . ?
C13 N2 C17 C18 0.8(5) . . . . ?
C12 N2 C17 C22 1.6(3) . . . . ?
C13 N2 C17 C22 178.0(3) . . . . ?
C19 C18 C17 N2 179.1(3) . . . . ?
C19 C18 C17 C22 2.2(4) . . . . ?
C21 C22 C17 N2 179.0(3) . . . . ?
N3 C22 C17 N2 -1.7(3) . . . . ?
C21 C22 C17 C18 -3.4(5) . . . . ?
N3 C22 C17 C18 175.9(3) . . . . ?
C12 N3 C15 C16 93.5(4) . . . . ?
C22 N3 C15 C16 -86.8(4) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
N3 C22 C21 C20 -177.4(3) . . . . ?
C17 C22 C21 C20 1.7(4) . . . . ?
C4 C3 C2 C1 -0.3(6) . . . . ?
N1 C1 C2 C3 -1.2(6) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C11 C10 C9 C8 -0.5(4) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
N1 C5 C4 C3 -2.0(5) . . . . ?
C6 C5 C4 C3 176.7(3) . . . . ?
C21 C20 C19 C18 -2.1(5) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C9 C10 C11 C6 0.9(4) . . . . ?
C9 C10 C11 Pt1 -178.4(2) . . . . ?
C12 Pt1 C11 C10 -2.6(3) . . . . ?
N1 Pt1 C11 C10 179.4(3) . . . . ?
Cl1 Pt1 C11 C10 -176.1(11) . . . . ?
C12 Pt1 C11 C6 178.1(2) . . . . ?
N1 Pt1 C11 C6 0.2(2) . . . . ?
Cl1 Pt1 C11 C6 4.6(14) . . . . ?
C8 C7 C6 C11 1.2(5) . . . . ?
C8 C7 C6 C5 -179.3(3) . . . . ?
C10 C11 C6 C7 -1.2(4) . . . . ?
Pt1 C11 C6 C7 178.1(2) . . . . ?
C10 C11 C6 C5 179.2(2) . . . . ?
Pt1 C11 C6 C5 -1.5(3) . . . . ?
N1 C5 C6 C7 -177.1(3) . . . . ?
C4 C5 C6 C7 4.1(5) . . . . ?
N1 C5 C6 C11 2.5(4) . . . . ?
C4 C5 C6 C11 -176.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         3.032
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.167
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_nc_1pt_2cl
_database_code_depnum_ccdc_archive 'CCDC 985309'
_audit_update_record             
;
2014-02-05 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_audit_creation_date             2014-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H24 Cl N3 Pt'
_chemical_formula_sum            'C28 H24 Cl N3 Pt'
_chemical_formula_weight         633.04
_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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2550(2)
_cell_length_b                   14.2139(3)
_cell_length_c                   15.1471(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.113(2)
_cell_angle_gamma                90
_cell_volume                     2327.98(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5493
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7145
_cell_measurement_theta_min      2.6349
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76197
_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_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.640
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0311301000
_diffrn_orient_matrix_UB_12      0.0237424000
_diffrn_orient_matrix_UB_13      -0.0282285000
_diffrn_orient_matrix_UB_21      -0.0093243000
_diffrn_orient_matrix_UB_22      -0.0393797000
_diffrn_orient_matrix_UB_23      -0.0299759000
_diffrn_orient_matrix_UB_31      -0.0569525000
_diffrn_orient_matrix_UB_32      0.0193882000
_diffrn_orient_matrix_UB_33      -0.0261321000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4363
_reflns_number_total             5344
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.51
_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    ?
_refine_diff_density_max         2.014
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.139
_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     298
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0580
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pt1 Pt 0.63822(2) 0.76767(2) 0.03592(2) 0.01312(5) Uani 1 1 d . . . . .
Cl1 Cl 0.42560(8) 0.72553(7) -0.03248(7) 0.0181(2) Uani 1 1 d . . . . .
N1 N 0.6238(3) 0.8979(2) -0.0272(2) 0.0169(7) Uani 1 1 d . . . . .
N2 N 0.6671(3) 0.5581(2) 0.0693(2) 0.0131(7) Uani 1 1 d . . . . .
N3 N 0.6869(3) 0.6351(2) 0.1943(2) 0.0155(7) Uani 1 1 d . . . . .
C1 C 0.5233(3) 0.9311(3) -0.0905(3) 0.0193(9) Uani 1 1 d . . . . .
H1 H 0.4535 0.8932 -0.1089 0.023 Uiso 1 1 calc R . . . .
C2 C 0.5204(4) 1.0199(3) -0.1291(3) 0.0221(9) Uani 1 1 d . . . . .
H2 H 0.4500 1.0411 -0.1727 0.026 Uiso 1 1 calc R . . . .
C3 C 0.6248(3) 1.0765(3) -0.1011(3) 0.0218(9) Uani 1 1 d . . . . .
H3 H 0.6252 1.1366 -0.1252 0.026 Uiso 1 1 calc R . . . .
C4 C 0.7279(4) 1.0420(3) -0.0369(3) 0.0213(9) Uani 1 1 d . . . . .
H4 H 0.7987 1.0789 -0.0181 0.026 Uiso 1 1 calc R . . . .
C5 C 0.7266(3) 0.9528(3) -0.0003(3) 0.0169(8) Uani 1 1 d . . . . .
C6 C 0.8294(3) 0.9077(3) 0.0678(3) 0.0164(8) Uani 1 1 d . . . . .
C7 C 0.9441(3) 0.9525(3) 0.1046(3) 0.0206(9) Uani 1 1 d . . . . .
H7 H 0.9566 1.0134 0.0865 0.025 Uiso 1 1 calc R . . . .
C8 C 1.0383(3) 0.9054(3) 0.1678(3) 0.0232(10) Uani 1 1 d . . . . .
H8 H 1.1140 0.9349 0.1928 0.028 Uiso 1 1 calc R . . . .
C9 C 1.0195(3) 0.8148(3) 0.1936(3) 0.0225(9) Uani 1 1 d . . . . .
H9 H 1.0828 0.7832 0.2357 0.027 Uiso 1 1 calc R . . . .
C10 C 0.9067(3) 0.7704(3) 0.1572(3) 0.0171(8) Uani 1 1 d . . . . .
H10 H 0.8959 0.7093 0.1756 0.021 Uiso 1 1 calc R . . . .
C11 C 0.8086(3) 0.8152(3) 0.0933(3) 0.0144(8) Uani 1 1 d . . . . .
C12 C 0.6660(3) 0.6465(3) 0.1016(3) 0.0140(8) Uani 1 1 d . . . . .
C13 C 0.6399(3) 0.5333(3) -0.0290(3) 0.0169(9) Uani 1 1 d . . . . .
H13A H 0.5915 0.5836 -0.0650 0.020 Uiso 1 1 calc R . . . .
H13B H 0.5891 0.4770 -0.0399 0.020 Uiso 1 1 calc R . . . .
C14 C 0.7517(3) 0.5162(3) -0.0632(3) 0.0149(8) Uani 1 1 d . . . . .
C15 C 0.8155(3) 0.4314(3) -0.0453(3) 0.0193(9) Uani 1 1 d . . . . .
H15 H 0.7907 0.3857 -0.0102 0.023 Uiso 1 1 calc R . . . .
C16 C 0.9158(3) 0.4145(3) -0.0792(3) 0.0246(10) Uani 1 1 d . . . . .
H16 H 0.9586 0.3579 -0.0663 0.029 Uiso 1 1 calc R . . . .
C17 C 0.9519(3) 0.4815(3) -0.1320(3) 0.0234(10) Uani 1 1 d . . . . .
H17 H 1.0186 0.4697 -0.1554 0.028 Uiso 1 1 calc R . . . .
C18 C 0.8901(4) 0.5661(3) -0.1504(3) 0.0242(10) Uani 1 1 d . . . . .
H18 H 0.9146 0.6114 -0.1861 0.029 Uiso 1 1 calc R . . . .
C19 C 0.7907(3) 0.5830(3) -0.1148(3) 0.0200(9) Uani 1 1 d . . . . .
H19 H 0.7497 0.6404 -0.1261 0.024 Uiso 1 1 calc R . . . .
C20 C 0.6803(3) 0.7103(3) 0.2582(3) 0.0162(8) Uani 1 1 d . . . . .
H20A H 0.6775 0.7706 0.2275 0.019 Uiso 1 1 calc R . . . .
H20B H 0.7541 0.7091 0.3097 0.019 Uiso 1 1 calc R . . . .
C21 C 0.5671(3) 0.7004(3) 0.2933(3) 0.0154(8) Uani 1 1 d . . . . .
C22 C 0.5771(3) 0.7157(3) 0.3856(3) 0.0178(9) Uani 1 1 d . . . . .
H22 H 0.6527 0.7331 0.4256 0.021 Uiso 1 1 calc R . . . .
C23 C 0.4737(4) 0.7049(3) 0.4186(3) 0.0214(9) Uani 1 1 d . . . . .
H23 H 0.4808 0.7137 0.4807 0.026 Uiso 1 1 calc R . . . .
C24 C 0.3613(3) 0.6812(3) 0.3592(3) 0.0211(9) Uani 1 1 d . . . . .
H24 H 0.2923 0.6748 0.3811 0.025 Uiso 1 1 calc R . . . .
C25 C 0.3504(3) 0.6668(3) 0.2671(3) 0.0224(9) Uani 1 1 d . . . . .
H25 H 0.2744 0.6502 0.2272 0.027 Uiso 1 1 calc R . . . .
C26 C 0.4532(3) 0.6772(3) 0.2341(3) 0.0208(9) Uani 1 1 d . . . . .
H26 H 0.4455 0.6684 0.1720 0.025 Uiso 1 1 calc R . . . .
C27 C 0.6869(3) 0.4928(3) 0.1390(3) 0.0174(9) Uani 1 1 d . . . . .
H27 H 0.6914 0.4279 0.1330 0.021 Uiso 1 1 calc R . . . .
C28 C 0.6985(3) 0.5407(3) 0.2170(3) 0.0163(8) Uani 1 1 d . . . . .
H28 H 0.7119 0.5153 0.2755 0.020 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 Cl1 2.4047(8) . ?
Pt1 N1 2.069(3) . ?
Pt1 C11 1.991(3) . ?
Pt1 C12 1.970(4) . ?
N1 C1 1.349(5) . ?
N1 C5 1.360(5) . ?
N2 C12 1.349(5) . ?
N2 C13 1.476(5) . ?
N2 C27 1.377(5) . ?
N3 C12 1.367(5) . ?
N3 C20 1.457(5) . ?
N3 C28 1.382(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(6) . ?
C5 C6 1.467(5) . ?
C6 C7 1.408(5) . ?
C6 C11 1.408(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.403(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.509(5) . ?
C14 C15 1.391(5) . ?
C14 C19 1.376(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.517(5) . ?
C21 C22 1.388(5) . ?
C21 C26 1.385(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.338(5) . ?
C28 H28 0.9300 . ?

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 Cl1 94.75(8) . . ?
C11 Pt1 Cl1 174.49(12) . . ?
C11 Pt1 N1 80.85(14) . . ?
C12 Pt1 Cl1 89.95(10) . . ?
C12 Pt1 N1 175.29(12) . . ?
C12 Pt1 C11 94.44(15) . . ?
C1 N1 Pt1 125.8(3) . . ?
C1 N1 C5 119.2(4) . . ?
C5 N1 Pt1 115.0(3) . . ?
C12 N2 C13 124.6(3) . . ?
C12 N2 C27 111.4(3) . . ?
C27 N2 C13 123.7(3) . . ?
C12 N3 C20 124.7(3) . . ?
C12 N3 C28 110.3(3) . . ?
C28 N3 C20 124.5(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 120.5(4) . . ?
N1 C5 C6 113.5(4) . . ?
C4 C5 C6 126.0(3) . . ?
C7 C6 C5 122.5(4) . . ?
C11 C6 C5 116.3(3) . . ?
C11 C6 C7 121.2(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 Pt1 114.2(3) . . ?
C10 C11 Pt1 128.7(3) . . ?
C10 C11 C6 117.0(3) . . ?
N2 C12 Pt1 130.3(3) . . ?
N2 C12 N3 104.3(3) . . ?
N3 C12 Pt1 125.4(3) . . ?
N2 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
N2 C13 C14 115.2(3) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C15 C14 C13 120.5(4) . . ?
C19 C14 C13 120.8(4) . . ?
C19 C14 C15 118.7(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 121.2(4) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
N3 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
N3 C20 C21 111.6(3) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C22 C21 C20 119.9(3) . . ?
C26 C21 C20 120.7(3) . . ?
C26 C21 C22 119.4(3) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.4(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N2 C27 H27 126.6 . . ?
C28 C27 N2 106.8(4) . . ?
C28 C27 H27 126.6 . . ?
N3 C28 H28 126.4 . . ?
C27 C28 N3 107.2(4) . . ?
C27 C28 H28 126.4 . . ?

