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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_faf78a_0msp
_database_code_depnum_ccdc_archive 'CCDC 1435571'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H37 Cl3 N2 Pt'
_chemical_formula_weight         871.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_i
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.9571(6)
_cell_length_b                   14.1969(6)
_cell_length_c                   18.5023(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.7354(15)
_cell_angle_gamma                90
_cell_volume                     3576.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.181
_shelx_estimated_absorpt_T_min   0.421
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'w-scans  and phi scans'
_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            393939
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         30.624
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11032
_reflns_number_gt                10081
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 2014.1-1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;

The hydrogen atoms were included in
geometrically calculated position and were refined according to the riding
model or rigid model for methyls groups.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+3.8877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11032
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0389
_refine_ls_wR_factor_gt          0.0376
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.17337(2) 0.75737(2) 0.07729(2) 0.00859(2) Uani 1 1 d . . . . .
Cl1 Cl 0.09291(3) 0.84946(3) 0.15863(2) 0.01594(7) Uani 1 1 d . . . . .
N1 N 0.08346(10) 0.64178(9) 0.09596(7) 0.0127(2) Uani 1 1 d . . . . .
N2 N 0.08506(10) 0.80829(9) -0.02408(7) 0.0120(2) Uani 1 1 d . . . . .
C1 C 0.26248(11) 0.70009(10) 0.16654(8) 0.0091(3) Uani 1 1 d . . . . .
C2 C 0.35898(11) 0.72688(10) 0.19818(8) 0.0100(3) Uani 1 1 d . . . . .
H2 H 0.3887 0.7776 0.1777 0.012 Uiso 1 1 calc R U . . .
C3 C 0.41118(11) 0.67857(10) 0.26000(8) 0.0098(3) Uani 1 1 d . . . . .
C4 C 0.51259(11) 0.69058(10) 0.30296(8) 0.0107(3) Uani 1 1 d . . . . .
C5 C 0.58597(12) 0.75457(11) 0.29592(9) 0.0132(3) Uani 1 1 d . . . . .
H5 H 0.5736 0.8019 0.2588 0.016 Uiso 1 1 calc R U . . .
C6 C 0.67717(12) 0.74784(12) 0.34406(10) 0.0169(3) Uani 1 1 d . . . . .
H6 H 0.7276 0.7911 0.3399 0.020 Uiso 1 1 calc R U . . .
C7 C 0.69563(12) 0.67849(13) 0.39832(9) 0.0178(3) Uani 1 1 d . . . . .
H7 H 0.7589 0.6742 0.4302 0.021 Uiso 1 1 calc R U . . .
C8 C 0.62243(12) 0.61510(12) 0.40659(9) 0.0159(3) Uani 1 1 d . . . . .
H8 H 0.6351 0.5682 0.4441 0.019 Uiso 1 1 calc R U . . .
C9 C 0.53070(11) 0.62176(11) 0.35899(8) 0.0116(3) Uani 1 1 d . . . . .
C10 C 0.43888(12) 0.56437(10) 0.35884(8) 0.0117(3) Uani 1 1 d . . . . .
C11 C 0.36861(11) 0.60361(10) 0.29103(8) 0.0111(3) Uani 1 1 d . . . . .
C12 C 0.27393(12) 0.57515(11) 0.25987(9) 0.0131(3) Uani 1 1 d . . . . .
H12 H 0.2449 0.5242 0.2806 0.016 Uiso 1 1 calc R U . . .
C13 C 0.22116(11) 0.62275(10) 0.19701(9) 0.0115(3) Uani 1 1 d . . . . .
C14 C 0.12323(11) 0.59206(11) 0.15786(9) 0.0135(3) Uani 1 1 d . . . . .
C15 C 0.07177(13) 0.51604(12) 0.17902(11) 0.0203(3) Uani 1 1 d . . . . .
H15 H 0.0991 0.4812 0.2225 0.024 Uiso 1 1 calc R U . . .
C16 C -0.01921(14) 0.49202(13) 0.13608(12) 0.0255(4) Uani 1 1 d . . . . .
H16 H -0.0546 0.4404 0.1499 0.031 Uiso 1 1 calc R U . . .
C17 C -0.05847(13) 0.54356(13) 0.07293(11) 0.0231(4) Uani 1 1 d . . . . .
H17 H -0.1208 0.5279 0.0429 0.028 Uiso 1 1 calc R U . . .
C18 C -0.00489(12) 0.61825(13) 0.05465(10) 0.0184(3) Uani 1 1 d . . . . .
H18 H -0.0314 0.6540 0.0115 0.022 Uiso 1 1 calc R U . . .
C19 C 0.40006(13) 0.58673(12) 0.42873(9) 0.0161(3) Uani 1 1 d . . . . .
H19A H 0.4498 0.5696 0.4729 0.024 Uiso 1 1 calc R U . . .
H19B H 0.3399 0.5506 0.4277 0.024 Uiso 1 1 calc R U . . .
H19C H 0.3857 0.6542 0.4300 0.024 Uiso 1 1 calc R U . . .
C20 C 0.45581(13) 0.45817(11) 0.35309(9) 0.0165(3) Uani 1 1 d . . . . .
H20A H 0.4794 0.4449 0.3080 0.025 Uiso 1 1 calc R U . . .
H20B H 0.3940 0.4246 0.3511 0.025 Uiso 1 1 calc R U . . .
H20C H 0.5049 0.4371 0.3965 0.025 Uiso 1 1 calc R U . . .
C21 C 0.22804(11) 0.68079(10) 0.00496(8) 0.0099(3) Uani 1 1 d . . . . .
C22 C 0.29073(11) 0.60389(10) 0.02285(8) 0.0104(3) Uani 1 1 d . . . . .
H22 H 0.3171 0.5879 0.0732 0.013 Uiso 1 1 calc R U . . .
C23 C 0.31418(11) 0.55094(10) -0.03409(8) 0.0102(3) Uani 1 1 d . . . . .
C24 C 0.37052(11) 0.46361(10) -0.03050(8) 0.0107(3) Uani 1 1 d . . . . .
C25 C 0.41476(12) 0.40915(11) 0.03028(9) 0.0144(3) Uani 1 1 d . . . . .
H25 H 0.4117 0.4273 0.0791 0.017 Uiso 1 1 calc R U . . .
C26 C 0.46362(13) 0.32748(11) 0.01768(10) 0.0171(3) Uani 1 1 d . . . . .
H26 H 0.4944 0.2894 0.0584 0.021 Uiso 1 1 calc R U . . .
C27 C 0.46785(13) 0.30097(12) -0.05403(10) 0.0190(3) Uani 1 1 d . . . . .
H27 H 0.5017 0.2450 -0.0616 0.023 Uiso 1 1 calc R U . . .
C28 C 0.42308(13) 0.35541(12) -0.11481(9) 0.0175(3) Uani 1 1 d . . . . .
H28 H 0.4261 0.3371 -0.1636 0.021 Uiso 1 1 calc R U . . .
C29 C 0.37401(11) 0.43686(11) -0.10268(9) 0.0120(3) Uani 1 1 d . . . . .
C30 C 0.31724(12) 0.50594(11) -0.15949(8) 0.0120(3) Uani 1 1 d . . . . .
C31 C 0.28121(11) 0.57618(10) -0.10886(8) 0.0107(3) Uani 1 1 d . . . . .
C32 C 0.22047(11) 0.65351(11) -0.12741(8) 0.0115(3) Uani 1 1 d . . . . .
H32 H 0.1991 0.6723 -0.1777 0.014 Uiso 1 1 calc R U . . .
C33 C 0.19092(11) 0.70396(10) -0.07052(8) 0.0106(3) Uani 1 1 d . . . . .
C34 C 0.11368(11) 0.77627(11) -0.08545(9) 0.0125(3) Uani 1 1 d . . . . .
C35 C 0.06785(13) 0.80974(12) -0.15563(9) 0.0175(3) Uani 1 1 d . . . . .
H35 H 0.0880 0.7880 -0.1985 0.021 Uiso 1 1 calc R U . . .
C36 C -0.00735(13) 0.87503(13) -0.16192(10) 0.0208(3) Uani 1 1 d . . . . .
H36 H -0.0394 0.8979 -0.2093 0.025 Uiso 1 1 calc R U . . .
C37 C -0.03591(13) 0.90704(12) -0.09869(10) 0.0189(3) Uani 1 1 d . . . . .
H37 H -0.0875 0.9516 -0.1022 0.023 Uiso 1 1 calc R U . . .
C38 C 0.01271(12) 0.87228(11) -0.03061(9) 0.0157(3) Uani 1 1 d . . . . .
H38 H -0.0056 0.8943 0.0129 0.019 Uiso 1 1 calc R U . . .
C39 C 0.23137(13) 0.45643(12) -0.21184(9) 0.0176(3) Uani 1 1 d . . . . .
H39A H 0.1898 0.4254 -0.1827 0.026 Uiso 1 1 calc R U . . .
H39B H 0.2571 0.4093 -0.2413 0.026 Uiso 1 1 calc R U . . .
H39C H 0.1924 0.5030 -0.2449 0.026 Uiso 1 1 calc R U . . .
C40 C 0.38314(13) 0.55278(12) -0.20531(9) 0.0184(3) Uani 1 1 d . . . . .
H40A H 0.3443 0.5976 -0.2402 0.028 Uiso 1 1 calc R U . . .
H40B H 0.4104 0.5045 -0.2329 0.028 Uiso 1 1 calc R U . . .
H40C H 0.4368 0.5862 -0.1722 0.028 Uiso 1 1 calc R U . . .
C41 C 0.26791(12) 0.86619(11) 0.06996(9) 0.0135(3) Uani 1 1 d . . . . .
H41A H 0.3284 0.8409 0.0589 0.020 Uiso 1 1 calc R U . . .
H41B H 0.2837 0.9003 0.1172 0.020 Uiso 1 1 calc R U . . .
H41C H 0.2367 0.9093 0.0304 0.020 Uiso 1 1 calc R U . . .
C99 C 0.16545(17) 0.30614(14) 0.38270(12) 0.0297(4) Uani 1 1 d . . . . .
H99A H 0.2127 0.2647 0.4159 0.036 Uiso 1 1 calc R U . . .
H99B H 0.0984 0.2830 0.3821 0.036 Uiso 1 1 calc R U . . .
Cl3 Cl 0.17802(4) 0.42242(4) 0.41716(3) 0.03009(10) Uani 1 1 d . . . . .
Cl2 Cl 0.18678(6) 0.30046(4) 0.29256(3) 0.04593(15) 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 C21 2.0013(15) . ?
Pt1 C1 2.0074(14) . ?
Pt1 C41 2.0556(15) . ?
Pt1 N2 2.1308(13) . ?
Pt1 N1 2.1397(13) . ?
Pt1 Cl1 2.4455(4) . ?
N1 C18 1.342(2) . ?
N1 C14 1.356(2) . ?
N2 C38 1.344(2) . ?
N2 C34 1.362(2) . ?
C1 C2 1.398(2) . ?
C1 C13 1.414(2) . ?
C2 C3 1.394(2) . ?
C3 C11 1.402(2) . ?
C3 C4 1.472(2) . ?
C4 C5 1.396(2) . ?
C4 C9 1.406(2) . ?
C5 C6 1.387(2) . ?
C6 C7 1.389(2) . ?
C7 C8 1.395(2) . ?
C8 C9 1.388(2) . ?
C9 C10 1.518(2) . ?
C10 C11 1.518(2) . ?
C10 C20 1.533(2) . ?
C10 C19 1.541(2) . ?
C11 C12 1.381(2) . ?
C12 C13 1.405(2) . ?
C13 C14 1.465(2) . ?
C14 C15 1.399(2) . ?
C15 C16 1.384(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.382(2) . ?
C21 C22 1.393(2) . ?
C21 C33 1.417(2) . ?
C22 C23 1.391(2) . ?
C23 C31 1.405(2) . ?
C23 C24 1.462(2) . ?
C24 C25 1.392(2) . ?
C24 C29 1.400(2) . ?
C25 C26 1.391(2) . ?
C26 C27 1.393(2) . ?
C27 C28 1.394(2) . ?
C28 C29 1.387(2) . ?
C29 C30 1.525(2) . ?
C30 C31 1.527(2) . ?
C30 C40 1.533(2) . ?
C30 C39 1.535(2) . ?
C31 C32 1.383(2) . ?
C32 C33 1.408(2) . ?
C33 C34 1.470(2) . ?
C34 C35 1.398(2) . ?
C35 C36 1.386(2) . ?
C36 C37 1.393(3) . ?
C37 C38 1.383(2) . ?
C99 Cl2 1.759(2) . ?
C99 Cl3 1.765(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Pt1 C1 94.10(6) . . ?
C21 Pt1 C41 91.10(6) . . ?
C1 Pt1 C41 93.92(6) . . ?
C21 Pt1 N2 80.07(6) . . ?
C1 Pt1 N2 174.15(5) . . ?
C41 Pt1 N2 86.68(6) . . ?
C21 Pt1 N1 90.86(5) . . ?
C1 Pt1 N1 80.53(6) . . ?
C41 Pt1 N1 174.24(6) . . ?
N2 Pt1 N1 98.99(5) . . ?
C21 Pt1 Cl1 175.15(4) . . ?
C1 Pt1 Cl1 89.75(4) . . ?
C41 Pt1 Cl1 91.57(5) . . ?
N2 Pt1 Cl1 96.05(4) . . ?
N1 Pt1 Cl1 86.87(4) . . ?
C18 N1 C14 120.34(14) . . ?
C18 N1 Pt1 126.66(12) . . ?
C14 N1 Pt1 112.97(10) . . ?
C38 N2 C34 120.22(14) . . ?
C38 N2 Pt1 125.86(11) . . ?
C34 N2 Pt1 113.68(10) . . ?
C2 C1 C13 118.97(13) . . ?
C2 C1 Pt1 126.83(11) . . ?
C13 C1 Pt1 114.16(11) . . ?
C3 C2 C1 119.41(13) . . ?
C2 C3 C11 121.17(14) . . ?
C2 C3 C4 130.73(14) . . ?
C11 C3 C4 108.09(13) . . ?
C5 C4 C9 120.29(14) . . ?
C5 C4 C3 131.49(14) . . ?
C9 C4 C3 108.21(13) . . ?
C6 C5 C4 118.92(15) . . ?
C5 C6 C7 120.71(15) . . ?
C6 C7 C8 120.86(15) . . ?
C9 C8 C7 118.81(15) . . ?
C8 C9 C4 120.38(15) . . ?
C8 C9 C10 128.67(14) . . ?
C4 C9 C10 110.92(13) . . ?
C11 C10 C9 101.29(12) . . ?
C11 C10 C20 112.64(13) . . ?
C9 C10 C20 112.63(13) . . ?
C11 C10 C19 109.59(13) . . ?
C9 C10 C19 109.92(13) . . ?
C20 C10 C19 110.42(13) . . ?
C12 C11 C3 120.27(14) . . ?
C12 C11 C10 128.49(14) . . ?
C3 C11 C10 111.24(13) . . ?
C11 C12 C13 118.93(14) . . ?
C12 C13 C1 121.20(14) . . ?
C12 C13 C14 121.86(14) . . ?
C1 C13 C14 116.87(14) . . ?
N1 C14 C15 119.88(15) . . ?
N1 C14 C13 115.24(13) . . ?
C15 C14 C13 124.86(15) . . ?
C16 C15 C14 119.47(17) . . ?
C15 C16 C17 119.76(17) . . ?
C18 C17 C16 118.49(16) . . ?
N1 C18 C17 122.04(17) . . ?
C22 C21 C33 119.35(13) . . ?
C22 C21 Pt1 125.39(11) . . ?
C33 C21 Pt1 114.99(11) . . ?
C23 C22 C21 118.96(14) . . ?
C22 C23 C31 121.84(14) . . ?
C22 C23 C24 129.65(14) . . ?
C31 C23 C24 108.49(13) . . ?
C25 C24 C29 121.18(14) . . ?
C25 C24 C23 130.25(14) . . ?
C29 C24 C23 108.56(13) . . ?
C26 C25 C24 118.31(15) . . ?
C25 C26 C27 120.69(15) . . ?
C26 C27 C28 120.87(15) . . ?
C29 C28 C27 118.76(15) . . ?
C28 C29 C24 120.18(15) . . ?
C28 C29 C30 128.64(14) . . ?
C24 C29 C30 111.16(13) . . ?
C29 C30 C31 100.86(12) . . ?
C29 C30 C40 112.09(13) . . ?
C31 C30 C40 112.01(13) . . ?
C29 C30 C39 110.79(13) . . ?
C31 C30 C39 111.66(13) . . ?
C40 C30 C39 109.25(13) . . ?
C32 C31 C23 119.77(14) . . ?
C32 C31 C30 129.24(14) . . ?
C23 C31 C30 110.91(13) . . ?
C31 C32 C33 118.86(14) . . ?
C32 C33 C21 121.00(14) . . ?
C32 C33 C34 122.56(13) . . ?
C21 C33 C34 116.16(13) . . ?
N2 C34 C35 120.17(14) . . ?
N2 C34 C33 114.46(13) . . ?
C35 C34 C33 125.33(15) . . ?
C36 C35 C34 119.23(16) . . ?
C35 C36 C37 119.96(16) . . ?
C38 C37 C36 118.34(15) . . ?
N2 C38 C37 122.08(16) . . ?
Cl2 C99 Cl3 111.18(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C38 H38 Cl1 0.95 2.82 3.4480(17) 124.8 .
C99 H99B Cl1 0.99 2.77 3.571(2) 137.9 2_545

_refine_diff_density_max         0.871
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.086

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_faf74a_0msp
_database_code_depnum_ccdc_archive 'CCDC 1435572'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H23 Cl N2 O2 Pt'
_chemical_formula_weight         613.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.0073(6)
_cell_length_b                   21.4773(12)
_cell_length_c                   11.0633(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.9388(19)
_cell_angle_gamma                90
_cell_volume                     2235.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      30.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    6.421
_shelx_estimated_absorpt_T_min   0.489
_shelx_estimated_absorpt_T_max   0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'w and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            62220
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         30.597
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6862
_reflns_number_gt                5487
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 2014.1-1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0049P)²+7.5525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6862
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0489
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.15007(2) 0.10068(2) 0.32252(2) 0.01330(4) Uani 1 1 d . . . . .
Cl1 Cl 0.24761(9) -0.00442(4) 0.35489(8) 0.01607(16) Uani 1 1 d . . . . .
C23 C 0.0969(4) 0.09423(17) 0.4868(3) 0.0180(7) Uani 1 1 d . . . . .
H23A H 0.0101 0.1182 0.4753 0.027 Uiso 1 1 calc R U . . .
H23B H 0.1746 0.1109 0.5601 0.027 Uiso 1 1 calc R U . . .
H23C H 0.0807 0.0505 0.5030 0.027 Uiso 1 1 calc R U . . .
N1 N 0.1850(3) 0.10539(14) 0.1409(3) 0.0175(6) Uani 1 1 d . . . . .
N2 N 0.3476(3) 0.14571(14) 0.4242(3) 0.0176(6) Uani 1 1 d . . . . .
O1 O -0.4011(3) 0.01862(13) 0.1746(2) 0.0242(6) Uani 1 1 d . . . . .
O2 O -0.2212(3) 0.29656(13) 0.2096(3) 0.0331(7) Uani 1 1 d . . . . .
C1 C -0.0390(4) 0.06985(15) 0.2058(3) 0.0140(7) Uani 1 1 d . . . . .
C2 C -0.1536(4) 0.05116(16) 0.2424(3) 0.0161(7) Uani 1 1 d . . . . .
H2 H -0.1431 0.0483 0.3309 0.019 Uiso 1 1 calc R U . . .
C3 C -0.2833(4) 0.03679(17) 0.1483(3) 0.0181(7) Uani 1 1 d . . . . .
C4 C -0.2996(4) 0.03935(17) 0.0178(3) 0.0192(7) Uani 1 1 d . . . . .
H4 H -0.3891 0.0302 -0.0455 0.023 Uiso 1 1 calc R U . . .
C5 C -0.1858(4) 0.05511(16) -0.0182(3) 0.0182(7) Uani 1 1 d . . . . .
H5 H -0.1959 0.0552 -0.1067 0.022 Uiso 1 1 calc R U . . .
C6 C -0.0549(4) 0.07103(15) 0.0740(3) 0.0148(7) Uani 1 1 d . . . . .
C7 C 0.0691(4) 0.08928(14) 0.0403(3) 0.0157(7) Uani 1 1 d . . . . .
C8 C 0.0735(4) 0.09061(16) -0.0848(3) 0.0200(8) Uani 1 1 d . . . . .
H8 H -0.0077 0.0791 -0.1557 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1967(4) 0.10877(17) -0.1039(4) 0.0244(8) Uani 1 1 d . . . . .
H9 H 0.2005 0.1103 -0.1885 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3148(5) 0.12475(19) -0.0002(4) 0.0270(9) Uani 1 1 d . . . . .
H10 H 0.4005 0.1372 -0.0122 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3056(4) 0.12223(17) 0.1215(4) 0.0211(8) Uani 1 1 d . . . . .
H11 H 0.3867 0.1327 0.1935 0.025 Uiso 1 1 calc R U . . .
C12 C 0.0841(4) 0.18937(16) 0.3080(3) 0.0184(7) Uani 1 1 d . . . . .
C13 C -0.0559(4) 0.20939(17) 0.2593(3) 0.0222(8) Uani 1 1 d . . . . .
H13 H -0.1307 0.1799 0.2285 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0866(5) 0.27274(18) 0.2556(4) 0.0267(9) Uani 1 1 d . . . . .
C15 C 0.0222(5) 0.31648(18) 0.3005(4) 0.0315(10) Uani 1 1 d . . . . .
H15 H 0.0007 0.3597 0.2962 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1604(5) 0.29658(18) 0.3507(4) 0.0293(10) Uani 1 1 d . . . . .
H16 H 0.2344 0.3263 0.3825 0.035 Uiso 1 1 calc R U . . .
C17 C 0.1945(4) 0.23289(17) 0.3560(3) 0.0209(8) Uani 1 1 d . . . . .
C18 C 0.3386(4) 0.20892(17) 0.4145(3) 0.0223(8) Uani 1 1 d . . . . .
C19 C 0.4631(5) 0.24438(19) 0.4606(4) 0.0283(9) Uani 1 1 d . . . . .
H19 H 0.4578 0.2885 0.4536 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5923(5) 0.2163(2) 0.5156(4) 0.0315(10) Uani 1 1 d . . . . .
H20 H 0.6766 0.2406 0.5460 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5990(4) 0.1517(2) 0.5264(4) 0.0273(9) Uani 1 1 d . . . . .
H21 H 0.6874 0.1312 0.5649 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4736(4) 0.11810(18) 0.4796(3) 0.0218(8) Uani 1 1 d . . . . .
H22 H 0.4772 0.0740 0.4872 0.026 Uiso 1 1 calc R U . . .
C24 C -0.3902(4) 0.0124(2) 0.3059(3) 0.0273(9) Uani 1 1 d . . . . .
H24A H -0.3197 -0.0196 0.3472 0.041 Uiso 1 1 calc R U . . .
H24B H -0.4828 0.0003 0.3105 0.041 Uiso 1 1 calc R U . . .
H24C H -0.3607 0.0522 0.3502 0.041 Uiso 1 1 calc R U . . .
C25 C -0.3376(5) 0.2543(2) 0.1760(4) 0.0364(11) Uani 1 1 d . . . . .
H25A H -0.3349 0.2280 0.1046 0.055 Uiso 1 1 calc R U . . .
H25B H -0.4270 0.2777 0.1501 0.055 Uiso 1 1 calc R U . . .
H25C H -0.3311 0.2281 0.2504 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C12 2.004(4) . ?
Pt1 C1 2.005(3) . ?
Pt1 C23 2.065(3) . ?
Pt1 N2 2.143(3) . ?
Pt1 N1 2.156(3) . ?
Pt1 Cl1 2.4369(8) . ?
N1 C11 1.346(5) . ?
N1 C7 1.350(5) . ?
N2 C22 1.338(5) . ?
N2 C18 1.362(5) . ?
O1 C3 1.365(4) . ?
O1 C24 1.425(4) . ?
O2 C14 1.367(5) . ?
O2 C25 1.423(6) . ?
C1 C2 1.398(5) . ?
C1 C6 1.413(4) . ?
C2 C3 1.394(5) . ?
C3 C4 1.397(5) . ?
C4 C5 1.372(5) . ?
C5 C6 1.400(5) . ?
C6 C7 1.466(5) . ?
C7 C8 1.400(5) . ?
C8 C9 1.377(5) . ?
C9 C10 1.380(6) . ?
C10 C11 1.382(5) . ?
C12 C13 1.387(5) . ?
C12 C17 1.405(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.395(6) . ?
C15 C16 1.372(6) . ?
C16 C17 1.406(5) . ?
C17 C18 1.458(6) . ?
C18 C19 1.400(5) . ?
C19 C20 1.367(6) . ?
C20 C21 1.392(6) . ?
C21 C22 1.386(5) . ?

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 C1 92.84(14) . . ?
C12 Pt1 C23 87.56(14) . . ?
C1 Pt1 C23 94.27(13) . . ?
C12 Pt1 N2 80.37(14) . . ?
C1 Pt1 N2 170.49(12) . . ?
C23 Pt1 N2 92.09(12) . . ?
C12 Pt1 N1 91.98(12) . . ?
C1 Pt1 N1 80.38(12) . . ?
C23 Pt1 N1 174.61(13) . . ?
N2 Pt1 N1 93.13(11) . . ?
C12 Pt1 Cl1 175.24(11) . . ?
C1 Pt1 Cl1 91.81(9) . . ?
C23 Pt1 Cl1 91.09(11) . . ?
N2 Pt1 Cl1 95.13(9) . . ?
N1 Pt1 Cl1 89.79(8) . . ?
C11 N1 C7 120.1(3) . . ?
C11 N1 Pt1 126.9(2) . . ?
C7 N1 Pt1 113.0(2) . . ?
C22 N2 C18 120.3(3) . . ?
C22 N2 Pt1 126.7(2) . . ?
C18 N2 Pt1 112.6(3) . . ?
C3 O1 C24 118.2(3) . . ?
C14 O2 C25 118.3(3) . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 Pt1 126.6(2) . . ?
C6 C1 Pt1 114.1(2) . . ?
C3 C2 C1 119.6(3) . . ?
O1 C3 C2 123.8(3) . . ?
O1 C3 C4 115.2(3) . . ?
C2 C3 C4 121.0(3) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 C6 120.8(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 122.9(3) . . ?
C1 C6 C7 117.4(3) . . ?
N1 C7 C8 120.2(3) . . ?
N1 C7 C6 115.0(3) . . ?
C8 C7 C6 124.8(3) . . ?
C9 C8 C7 119.3(3) . . ?
C8 C9 C10 120.0(3) . . ?
C9 C10 C11 118.5(4) . . ?
N1 C11 C10 121.9(4) . . ?
C13 C12 C17 120.0(3) . . ?
C13 C12 Pt1 126.0(3) . . ?
C17 C12 Pt1 114.0(3) . . ?
C12 C13 C14 119.9(4) . . ?
O2 C14 C13 123.8(4) . . ?
O2 C14 C15 115.5(4) . . ?
C13 C14 C15 120.7(4) . . ?
C16 C15 C14 119.4(4) . . ?
C15 C16 C17 121.1(4) . . ?
C12 C17 C16 118.9(4) . . ?
C12 C17 C18 117.6(3) . . ?
C16 C17 C18 123.4(4) . . ?
N2 C18 C19 119.1(4) . . ?
N2 C18 C17 114.6(3) . . ?
C19 C18 C17 126.3(4) . . ?
C20 C19 C18 120.8(4) . . ?
C19 C20 C21 119.2(4) . . ?
C22 C21 C20 118.4(4) . . ?
N2 C22 C21 122.1(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O1 0.95 2.35 3.272(4) 164.5 3_455

_refine_diff_density_max         0.993
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.170

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fae92a_agujas_si
_database_code_depnum_ccdc_archive 'CCDC 1435573'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H19 Cl N2 Pt'
_chemical_formula_weight         553.94

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   26.587(3)
_cell_length_b                   40.680(4)
_cell_length_c                   6.9773(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7546.2(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9002
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.13

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_F_000             4256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    7.589
_shelx_estimated_absorpt_T_min   0.256
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5206
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'w-scans and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            49600
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4700
_reflns_number_gt                4252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 2014.1-1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+31.8125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1858 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.026(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4700
_refine_ls_number_parameters     245
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0370
_refine_ls_wR_factor_gt          0.0357
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.36083(2) 0.06268(2) 0.29827(5) 0.00873(5) Uani 1 1 d . . . . .
Cl1 Cl 0.34766(5) 0.11742(3) 0.43109(19) 0.0138(3) Uani 1 1 d . . . . .
N1 N 0.40954(18) 0.08618(10) 0.0979(6) 0.0106(10) Uani 1 1 d . . . . .
N2 N 0.29261(17) 0.06319(11) 0.1332(6) 0.0094(10) Uani 1 1 d . . . . .
C1 C 0.4261(2) 0.05780(13) 0.4392(8) 0.0102(12) Uani 1 1 d . . . . .
C2 C 0.4342(2) 0.04201(14) 0.6134(8) 0.0149(13) Uani 1 1 d . . . . .
H2 H 0.4067 0.0319 0.6775 0.018 Uiso 1 1 calc R U . . .
C3 C 0.4820(2) 0.04077(15) 0.6953(9) 0.0215(14) Uani 1 1 d . . . . .
H3 H 0.4868 0.0299 0.8144 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5224(2) 0.05543(15) 0.6027(8) 0.0203(15) Uani 1 1 d . . . . .
H4 H 0.5550 0.0545 0.6587 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5157(2) 0.07141(14) 0.4298(9) 0.0167(13) Uani 1 1 d . . . . .
H5 H 0.5435 0.0816 0.3680 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4677(2) 0.07253(13) 0.3457(7) 0.0120(12) Uani 1 1 d . . . . .
C7 C 0.4583(2) 0.08802(13) 0.1594(8) 0.0118(12) Uani 1 1 d . . . . .
C8 C 0.49361(19) 0.10523(12) 0.0501(10) 0.0160(11) Uani 1 1 d . . . . .
H8 H 0.5277 0.1061 0.0900 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4790(2) 0.12092(14) -0.1151(8) 0.0184(13) Uani 1 1 d . . . . .
H9 H 0.5028 0.1331 -0.1877 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4297(2) 0.11898(13) -0.1753(9) 0.0179(13) Uani 1 1 d . . . . .
H10 H 0.4190 0.1296 -0.2896 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3960(2) 0.10110(13) -0.0644(8) 0.0147(12) Uani 1 1 d . . . . .
H11 H 0.3620 0.0994 -0.1057 0.018 Uiso 1 1 calc R U . . .
C12 C 0.3672(2) 0.01927(13) 0.1632(8) 0.0103(11) Uani 1 1 d . . . . .
C13 C 0.4072(2) -0.00329(13) 0.1787(8) 0.0156(12) Uani 1 1 d . . . . .
H13 H 0.4339 0.0007 0.2660 0.019 Uiso 1 1 calc R U . . .
C14 C 0.4075(2) -0.03141(12) 0.0663(9) 0.0165(12) Uani 1 1 d . . . . .
H14 H 0.4351 -0.0462 0.0750 0.020 Uiso 1 1 calc R U . . .
C15 C 0.3685(2) -0.03848(14) -0.0579(8) 0.0161(12) Uani 1 1 d . . . . .
H15 H 0.3690 -0.0581 -0.1318 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3287(2) -0.01677(13) -0.0739(8) 0.0152(12) Uani 1 1 d . . . . .
H16 H 0.3017 -0.0215 -0.1589 0.018 Uiso 1 1 calc R U . . .
C17 C 0.32806(19) 0.01235(12) 0.0359(9) 0.0114(10) Uani 1 1 d . . . . .
C18 C 0.2862(2) 0.03600(13) 0.0245(8) 0.0115(12) Uani 1 1 d . . . . .
C19 C 0.2420(2) 0.03188(14) -0.0810(8) 0.0130(12) Uani 1 1 d . . . . .
H19 H 0.2383 0.0135 -0.1635 0.016 Uiso 1 1 calc R U . . .
C20 C 0.2037(2) 0.05465(14) -0.0654(8) 0.0158(13) Uani 1 1 d . . . . .
H20 H 0.1733 0.0518 -0.1345 0.019 Uiso 1 1 calc R U . . .
C21 C 0.21026(19) 0.08167(12) 0.0522(9) 0.0136(10) Uani 1 1 d . . . . .
H21 H 0.1841 0.0974 0.0675 0.016 Uiso 1 1 calc R U . . .
C22 C 0.2556(2) 0.08540(14) 0.1471(8) 0.0138(12) Uani 1 1 d . . . . .
H22 H 0.2606 0.1043 0.2245 0.017 Uiso 1 1 calc R U . . .
C23 C 0.3202(2) 0.04205(13) 0.5164(7) 0.0132(12) Uani 1 1 d . . . . .
H23A H 0.3301 0.0190 0.5321 0.020 Uiso 1 1 calc R U . . .
H23B H 0.2842 0.0432 0.4859 0.020 Uiso 1 1 calc R U . . .
H23C H 0.3267 0.0540 0.6356 0.020 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.004(6) . ?
Pt1 C12 2.009(5) . ?
Pt1 C23 2.046(5) . ?
Pt1 N1 2.132(4) . ?
Pt1 N2 2.148(4) . ?
Pt1 Cl1 2.4372(14) . ?
N1 C11 1.335(7) . ?
N1 C7 1.369(7) . ?
N2 C22 1.339(7) . ?
N2 C18 1.352(7) . ?
C1 C2 1.392(8) . ?
C1 C6 1.418(8) . ?
C2 C3 1.394(8) . ?
C3 C4 1.389(9) . ?
C4 C5 1.382(8) . ?
C5 C6 1.405(8) . ?
C6 C7 1.466(8) . ?
C7 C8 1.397(8) . ?
C8 C9 1.374(8) . ?
C9 C10 1.379(8) . ?
C10 C11 1.389(8) . ?
C12 C17 1.397(8) . ?
C12 C13 1.408(8) . ?
C13 C14 1.387(8) . ?
C14 C15 1.381(8) . ?
C15 C16 1.383(8) . ?
C16 C17 1.411(7) . ?
C17 C18 1.473(7) . ?
C18 C19 1.396(8) . ?
C19 C20 1.381(8) . ?
C20 C21 1.382(8) . ?
C21 C22 1.383(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
C1 Pt1 C12 94.0(2) . . ?
C1 Pt1 C23 93.0(2) . . ?
C12 Pt1 C23 91.9(2) . . ?
C1 Pt1 N1 80.8(2) . . ?
C12 Pt1 N1 92.02(18) . . ?
C23 Pt1 N1 172.9(2) . . ?
C1 Pt1 N2 174.13(19) . . ?
C12 Pt1 N2 80.1(2) . . ?
C23 Pt1 N2 87.52(19) . . ?
N1 Pt1 N2 99.04(17) . . ?
C1 Pt1 Cl1 91.62(15) . . ?
C12 Pt1 Cl1 173.57(16) . . ?
C23 Pt1 Cl1 90.93(16) . . ?
N1 Pt1 Cl1 85.81(12) . . ?
N2 Pt1 Cl1 94.23(12) . . ?
C11 N1 C7 119.8(5) . . ?
C11 N1 Pt1 126.6(4) . . ?
C7 N1 Pt1 113.3(3) . . ?
C22 N2 C18 120.0(5) . . ?
C22 N2 Pt1 126.0(4) . . ?
C18 N2 Pt1 113.5(4) . . ?
C2 C1 C6 118.4(5) . . ?
C2 C1 Pt1 127.5(5) . . ?
C6 C1 Pt1 114.1(4) . . ?
C1 C2 C3 121.1(6) . . ?
C4 C3 C2 120.0(6) . . ?
C5 C4 C3 120.5(6) . . ?
C4 C5 C6 119.8(6) . . ?
C5 C6 C1 120.2(5) . . ?
C5 C6 C7 122.6(5) . . ?
C1 C6 C7 117.2(5) . . ?
N1 C7 C8 119.5(5) . . ?
N1 C7 C6 114.6(5) . . ?
C8 C7 C6 125.8(5) . . ?
C9 C8 C7 120.1(5) . . ?
C8 C9 C10 119.9(5) . . ?
C9 C10 C11 118.3(5) . . ?
N1 C11 C10 122.4(6) . . ?
C17 C12 C13 118.7(5) . . ?
C17 C12 Pt1 114.4(4) . . ?
C13 C12 Pt1 126.9(4) . . ?
C14 C13 C12 119.9(5) . . ?
C15 C14 C13 121.5(5) . . ?
C14 C15 C16 119.4(5) . . ?
C15 C16 C17 120.1(5) . . ?
C12 C17 C16 120.4(5) . . ?
C12 C17 C18 117.7(5) . . ?
C16 C17 C18 121.9(5) . . ?
N2 C18 C19 120.0(5) . . ?
N2 C18 C17 114.1(5) . . ?
C19 C18 C17 125.8(5) . . ?
C20 C19 C18 119.9(5) . . ?
C19 C20 C21 119.2(5) . . ?
C20 C21 C22 118.7(5) . . ?
N2 C22 C21 122.1(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 Cl1 0.95 2.76 3.507(6) 135.7 1_554
C21 H21 Cl1 0.95 2.82 3.750(5) 165.6 11_454
C22 H22 Cl1 0.95 2.78 3.408(6) 124.6 .

_refine_diff_density_max         0.825
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.129

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_faf70a_0msp
_database_code_depnum_ccdc_archive 'CCDC 1435574'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H15 Cl F4 N2 Pt'
_chemical_formula_weight         625.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8700(5)
_cell_length_b                   10.7659(6)
_cell_length_c                   12.1232(6)
_cell_angle_alpha                99.7042(16)
_cell_angle_beta                 109.5047(15)
_cell_angle_gamma                104.8861(16)
_cell_volume                     1012.69(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9505
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.6

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    7.109
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'w-scans and phi-scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            64363
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.856
_diffrn_reflns_theta_max         30.621
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6231
_reflns_number_gt                5943
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 2014.1-1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+0.3899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6231
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0388
_refine_ls_wR_factor_gt          0.0383
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.59782(2) 0.73851(2) 0.25134(2) 0.00679(3) Uani 1 1 d . . . . .
Cl1 Cl 0.81436(6) 0.95760(4) 0.32337(4) 0.01120(8) Uani 1 1 d . . . . .
C23 C 0.7322(3) 0.6574(2) 0.16763(19) 0.0149(4) Uani 1 1 d . . . . .
H23A H 0.8091 0.6247 0.2249 0.022 Uiso 1 1 calc R U . . .
H23B H 0.7985 0.7262 0.1423 0.022 Uiso 1 1 calc R U . . .
H23C H 0.6529 0.5829 0.0959 0.022 Uiso 1 1 calc R U . . .
N2 N 0.7152(2) 0.67045(16) 0.40116(14) 0.0096(3) Uani 1 1 d . . . . .
N1 N 0.4448(2) 0.82222(15) 0.32184(14) 0.0095(3) Uani 1 1 d . . . . .
C1 C 0.4696(2) 0.79121(18) 0.10613(17) 0.0095(3) Uani 1 1 d . . . . .
C2 C 0.4830(2) 0.76827(19) -0.00621(17) 0.0128(4) Uani 1 1 d . . . . .
H2 H 0.5547 0.7214 -0.0212 0.015 Uiso 1 1 calc R U . . .
F1 F 0.01129(15) 0.33306(12) -0.01061(11) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.3897(3) 0.8151(2) -0.09558(17) 0.0143(4) Uani 1 1 d . . . . .
C4 C 0.2858(3) 0.8862(2) -0.07948(18) 0.0147(4) Uani 1 1 d . . . . .
H4 H 0.2260 0.9196 -0.1417 0.018 Uiso 1 1 calc R U . . .
F2 F 0.38888(16) 0.27408(12) 0.33529(11) 0.0190(3) Uani 1 1 d . . . . .
C5 C 0.2741(2) 0.90582(18) 0.03247(18) 0.0120(3) Uani 1 1 d . . . . .
C6 C 0.3597(2) 0.85880(18) 0.12641(17) 0.0105(3) Uani 1 1 d . . . . .
C7 C 0.3401(2) 0.86953(18) 0.24345(17) 0.0102(3) Uani 1 1 d . . . . .
C8 C 0.2227(2) 0.9151(2) 0.27636(19) 0.0149(4) Uani 1 1 d . . . . .
H8 H 0.1486 0.9485 0.2223 0.018 Uiso 1 1 calc R U . . .
C9 C 0.2149(3) 0.9115(2) 0.38822(19) 0.0165(4) Uani 1 1 d . . . . .
H9 H 0.1349 0.9419 0.4107 0.020 Uiso 1 1 calc R U . . .
C10 C 0.3239(3) 0.86353(19) 0.46722(18) 0.0137(4) Uani 1 1 d . . . . .
H10 H 0.3208 0.8609 0.5444 0.016 Uiso 1 1 calc R U . . .
C11 C 0.4372(2) 0.81971(18) 0.43023(17) 0.0113(3) Uani 1 1 d . . . . .
H11 H 0.5126 0.7866 0.4834 0.014 Uiso 1 1 calc R U . . .
C12 C 0.4266(2) 0.55673(18) 0.20461(17) 0.0090(3) Uani 1 1 d . . . . .
C13 C 0.2706(2) 0.50744(19) 0.10545(17) 0.0111(3) Uani 1 1 d . . . . .
H13 H 0.2393 0.5598 0.0517 0.013 Uiso 1 1 calc R U . . .
C14 C 0.1623(2) 0.38075(19) 0.08674(17) 0.0129(4) Uani 1 1 d . . . . .
F3 F 0.40215(18) 0.79183(14) -0.20567(11) 0.0232(3) Uani 1 1 d . . . . .
C15 C 0.1998(2) 0.29991(19) 0.16125(18) 0.0146(4) Uani 1 1 d . . . . .
H15 H 0.1235 0.2128 0.1457 0.017 Uiso 1 1 calc R U . . .
F4 F 0.17109(16) 0.97518(13) 0.04824(11) 0.0192(3) Uani 1 1 d . . . . .
C16 C 0.3545(2) 0.35225(19) 0.25979(17) 0.0125(4) Uani 1 1 d . . . . .
C17 C 0.4714(2) 0.47857(18) 0.28503(17) 0.0106(3) Uani 1 1 d . . . . .
C18 C 0.6353(2) 0.54024(19) 0.39056(17) 0.0109(3) Uani 1 1 d . . . . .
C19 C 0.7116(3) 0.4784(2) 0.47483(19) 0.0167(4) Uani 1 1 d . . . . .
H19 H 0.6571 0.3871 0.4670 0.020 Uiso 1 1 calc R U . . .
C20 C 0.8674(3) 0.5505(2) 0.57022(19) 0.0183(4) Uani 1 1 d . . . . .
H20 H 0.9200 0.5090 0.6281 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9455(3) 0.6838(2) 0.58020(18) 0.0163(4) Uani 1 1 d . . . . .
H21 H 1.0515 0.7352 0.6452 0.020 Uiso 1 1 calc R U . . .
C22 C 0.8660(2) 0.74013(19) 0.49373(17) 0.0129(4) Uani 1 1 d . . . . .
H22 H 0.9195 0.8310 0.4998 0.015 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C12 1.9956(18) . ?
Pt1 C1 2.0113(18) . ?
Pt1 C23 2.0634(19) . ?
Pt1 N2 2.1207(15) . ?
Pt1 N1 2.1280(16) . ?
Pt1 Cl1 2.4234(4) . ?
N2 C22 1.345(2) . ?
N2 C18 1.361(2) . ?
N1 C11 1.342(2) . ?
N1 C7 1.357(2) . ?
C1 C2 1.393(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.383(3) . ?
F1 C14 1.355(2) . ?
C3 F3 1.363(2) . ?
C3 C4 1.379(3) . ?
C4 C5 1.381(3) . ?
F2 C16 1.358(2) . ?
C5 F4 1.359(2) . ?
C5 C6 1.394(3) . ?
C6 C7 1.475(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.381(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.416(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.377(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.394(3) . ?
C17 C18 1.472(3) . ?
C18 C19 1.394(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.389(3) . ?
C21 C22 1.380(3) . ?

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 C1 95.29(7) . . ?
C12 Pt1 C23 89.68(8) . . ?
C1 Pt1 C23 94.69(8) . . ?
C12 Pt1 N2 80.37(7) . . ?
C1 Pt1 N2 175.51(6) . . ?
C23 Pt1 N2 86.50(7) . . ?
C12 Pt1 N1 89.62(7) . . ?
C1 Pt1 N1 80.27(7) . . ?
C23 Pt1 N1 174.82(7) . . ?
N2 Pt1 N1 98.44(6) . . ?
C12 Pt1 Cl1 175.72(5) . . ?
C1 Pt1 Cl1 88.79(5) . . ?
C23 Pt1 Cl1 91.27(6) . . ?
N2 Pt1 Cl1 95.52(4) . . ?
N1 Pt1 Cl1 89.80(4) . . ?
C22 N2 C18 120.20(16) . . ?
C22 N2 Pt1 125.10(13) . . ?
C18 N2 Pt1 114.25(12) . . ?
C11 N1 C7 120.66(16) . . ?
C11 N1 Pt1 124.42(13) . . ?
C7 N1 Pt1 114.67(12) . . ?
C2 C1 C6 120.13(17) . . ?
C2 C1 Pt1 125.92(14) . . ?
C6 C1 Pt1 113.94(13) . . ?
C3 C2 C1 118.61(18) . . ?
F3 C3 C4 117.67(17) . . ?
F3 C3 C2 118.48(18) . . ?
C4 C3 C2 123.84(18) . . ?
C3 C4 C5 116.02(18) . . ?
F4 C5 C4 116.09(17) . . ?
F4 C5 C6 119.96(17) . . ?
C4 C5 C6 123.95(18) . . ?
C5 C6 C1 117.37(17) . . ?
C5 C6 C7 125.19(17) . . ?
C1 C6 C7 117.40(16) . . ?
N1 C7 C8 119.29(17) . . ?
N1 C7 C6 113.42(16) . . ?
C8 C7 C6 127.19(17) . . ?
C9 C8 C7 119.74(18) . . ?
C10 C9 C8 119.96(18) . . ?
C11 C10 C9 117.94(18) . . ?
N1 C11 C10 122.40(18) . . ?
C13 C12 C17 120.27(17) . . ?
C13 C12 Pt1 125.16(14) . . ?
C17 C12 Pt1 114.51(13) . . ?
C14 C13 C12 118.65(17) . . ?
F1 C14 C15 118.14(17) . . ?
F1 C14 C13 118.27(17) . . ?
C15 C14 C13 123.58(18) . . ?
C14 C15 C16 116.43(17) . . ?
F2 C16 C15 116.33(17) . . ?
F2 C16 C17 119.94(17) . . ?
C15 C16 C17 123.72(18) . . ?
C16 C17 C12 117.33(17) . . ?
C16 C17 C18 125.75(17) . . ?
C12 C17 C18 116.88(16) . . ?
N2 C18 C19 119.79(18) . . ?
N2 C18 C17 113.50(16) . . ?
C19 C18 C17 126.70(18) . . ?
C20 C19 C18 119.90(19) . . ?
C21 C20 C19 119.31(19) . . ?
C22 C21 C20 118.67(19) . . ?
N2 C22 C21 122.12(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 Cl1 0.95 2.73 3.613(2) 155.8 2_675
C8 H8 F4 0.95 2.24 2.861(2) 121.9 .
C11 H11 F2 0.95 2.35 3.212(2) 151.0 2_666
C19 H19 F2 0.95 2.24 2.859(2) 122.1 .
C22 H22 Cl1 0.95 2.76 3.392(2) 124.9 .
C22 H22 Cl1 0.95 2.75 3.489(2) 135.2 2_776

_refine_diff_density_max         0.416
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.129

