####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1480147'
_audit_update_record             
;
2016-05-17 deposited with the CCDC.
2016-10-27 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            'C19 H21 Cl2 I2 N5 O Pt'
_chemical_formula_weight         855.20

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'
I I -0.4742 1.8119 '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                   11.0784(2)
_cell_length_b                   11.0789(2)
_cell_length_c                   11.6320(2)
_cell_angle_alpha                76.6972(17)
_cell_angle_beta                 65.0446(18)
_cell_angle_gamma                71.7722(16)
_cell_volume                     1221.42(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    12887
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      33.16

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    8.511
_shelx_estimated_absorpt_T_min   0.281
_shelx_estimated_absorpt_T_max   0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2056
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3611
_diffrn_reflns_number            11162
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4287
_reflns_number_gt                4023
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171)
(compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0352P)²+4.5645P] 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         4287
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.30080(2) 0.61373(2) 0.18586(2) 0.01833(7) Uani 1 1 d . . . . .
C2 C 0.2607(5) 0.5544(5) 0.6170(5) 0.0266(11) Uani 1 1 d . . . . .
C3 C 0.3428(5) 0.4366(5) 0.6287(5) 0.0264(11) Uani 1 1 d . . . . .
H3A H 0.3572 0.3930 0.7041 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4926(5) 0.2797(5) 0.4555(5) 0.0247(11) Uani 1 1 d . . . . .
C5 C 0.5264(5) 0.2685(5) 0.3282(5) 0.0274(11) Uani 1 1 d . . . . .
H5A H 0.5869 0.1931 0.2914 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4702(5) 0.3693(5) 0.2564(5) 0.0232(11) Uani 1 1 d . . . . .
H6A H 0.4940 0.3609 0.1695 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1717(6) 0.6462(6) 0.7132(5) 0.0335(13) Uani 1 1 d . . . . .
H8A H 0.1719 0.6059 0.7975 0.050 Uiso 1 1 calc R U . . .
H8B H 0.0777 0.6700 0.7158 0.050 Uiso 1 1 calc R U . . .
H8C H 0.2070 0.7229 0.6897 0.050 Uiso 1 1 calc R U . . .
C9 C -0.1967(7) 0.8323(7) 0.3731(8) 0.0533(18) Uani 1 1 d . . . . .
H9A H -0.2014 0.7491 0.4247 0.080 Uiso 1 1 calc R U . . .
H9B H -0.1828 0.8248 0.2858 0.080 Uiso 1 1 calc R U . . .
H9C H -0.2827 0.8956 0.4102 0.080 Uiso 1 1 calc R U . . .
Cl1 Cl 0.56032(15) 0.15651(14) 0.54876(13) 0.0360(3) Uani 1 1 d . . . . .
C2A C 0.3777(5) 1.0008(5) 0.2122(5) 0.0225(10) Uani 1 1 d . . . . .
C3C C 0.5152(5) 0.9853(5) 0.1502(5) 0.0245(11) Uani 1 1 d . . . . .
H31A H 0.5654 1.0461 0.1373 0.029 Uiso 1 1 calc R U . . .
C3A C 0.4036(5) 0.3898(5) 0.5073(5) 0.0239(11) Uani 1 1 d . . . . .
C3B C 0.5711(5) 0.8617(5) 0.1080(4) 0.0222(11) Uani 1 1 d . . . . .
C4A C 0.6997(5) 0.7864(5) 0.0456(5) 0.0261(11) Uani 1 1 d . . . . .
C5A C 0.7118(5) 0.6663(5) 0.0197(5) 0.0262(11) Uani 1 1 d . . . . .
H51A H 0.7995 0.6142 -0.0239 0.031 Uiso 1 1 calc R U . . .
C6A C 0.5950(5) 0.6232(5) 0.0579(5) 0.0245(11) Uani 1 1 d . . . . .
H61A H 0.6050 0.5412 0.0380 0.029 Uiso 1 1 calc R U . . .
C7B C 0.4583(5) 0.8071(5) 0.1462(4) 0.0195(10) Uani 1 1 d . . . . .
C7A C 0.3514(5) 0.4879(5) 0.4253(4) 0.0203(10) Uani 1 1 d . . . . .
C8A C 0.2688(6) 1.1081(5) 0.2787(5) 0.0302(12) Uani 1 1 d . . . . .
H81A H 0.3099 1.1771 0.2724 0.045 Uiso 1 1 calc R U . . .
H81B H 0.2240 1.0778 0.3688 0.045 Uiso 1 1 calc R U . . .
H81C H 0.2007 1.1401 0.2390 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0612(7) 0.9953(6) 0.3012(7) 0.0485(17) Uani 1 1 d . . . . .
H10A H -0.0330 1.0376 0.3477 0.073 Uiso 1 1 calc R U . . .
H10B H -0.1465 1.0489 0.2922 0.073 Uiso 1 1 calc R U . . .
H10C H 0.0109 0.9823 0.2164 0.073 Uiso 1 1 calc R U . . .
C11 C 0.0035(6) 0.7986(5) 0.4233(5) 0.0288(12) Uani 1 1 d . . . . .
H11A H -0.0153 0.7194 0.4691 0.035 Uiso 1 1 calc R U . . .
Cl1A Cl 0.84472(14) 0.84090(16) 0.00193(14) 0.0403(3) Uani 1 1 d . . . . .
N1 N 0.2674(4) 0.5867(4) 0.4911(4) 0.0247(9) Uani 1 1 d . . . . .
H1A H 0.2241 0.6592 0.4605 0.030 Uiso 1 1 calc R U . . .
N2 N -0.0834(5) 0.8725(4) 0.3710(4) 0.0306(10) Uani 1 1 d . . . . .
N7 N 0.3840(4) 0.4782(4) 0.3019(4) 0.0226(9) Uani 1 1 d . . . . .
N1A N 0.3426(4) 0.8912(4) 0.2092(4) 0.0204(9) Uani 1 1 d . . . . .
H11B H 0.2592 0.8791 0.2428 0.024 Uiso 1 1 calc R U . . .
N7A N 0.4674(4) 0.6907(4) 0.1221(4) 0.0185(8) Uani 1 1 d . . . . .
I1 I 0.09524(4) 0.50990(3) 0.27708(3) 0.03105(10) Uani 1 1 d . . . . .
O1 O 0.1079(4) 0.8234(4) 0.4178(4) 0.0292(8) Uani 1 1 d . . . . .
I2 I 0.20527(3) 0.77445(3) 0.02671(3) 0.02830(10) 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 N7 2.044(4) . ?
Pt1 N7A 2.055(4) . ?
Pt1 I1 2.5833(4) . ?
Pt1 I2 2.5836(4) . ?
C2 C3 1.352(8) . ?
C2 N1 1.401(7) . ?
C2 C8 1.491(8) . ?
C3 C3A 1.426(7) . ?
C3 H3A 0.9500 . ?
C4 C3A 1.381(8) . ?
C4 C5 1.391(7) . ?
C4 Cl1 1.723(5) . ?
C5 C6 1.380(7) . ?
C5 H5A 0.9500 . ?
C6 N7 1.339(6) . ?
C6 H6A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.448(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2A C3C 1.355(7) . ?
C2A N1A 1.397(6) . ?
C2A C8A 1.485(7) . ?
C3C C3B 1.422(7) . ?
C3C H31A 0.9500 . ?
C3A C7A 1.421(7) . ?
C3B C4A 1.384(8) . ?
C3B C7B 1.416(7) . ?
C4A C5A 1.385(8) . ?
C4A Cl1A 1.726(5) . ?
C5A C6A 1.380(7) . ?
C5A H51A 0.9500 . ?
C6A N7A 1.349(7) . ?
C6A H61A 0.9500 . ?
C7B N7A 1.347(6) . ?
C7B N1A 1.350(6) . ?
C7A N1 1.341(7) . ?
C7A N7 1.346(6) . ?
C8A H81A 0.9800 . ?
C8A H81B 0.9800 . ?
C8A H81C 0.9800 . ?
C10 N2 1.450(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O1 1.243(7) . ?
C11 N2 1.318(7) . ?
C11 H11A 0.9500 . ?
N1 H1A 0.8800 . ?
N1A H11B 0.8800 . ?

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
N7 Pt1 N7A 88.87(16) . . ?
N7 Pt1 I1 87.94(11) . . ?
N7A Pt1 I1 176.67(11) . . ?
N7 Pt1 I2 175.97(12) . . ?
N7A Pt1 I2 91.01(11) . . ?
I1 Pt1 I2 92.237(13) . . ?
C3 C2 N1 109.5(5) . . ?
C3 C2 C8 130.5(5) . . ?
N1 C2 C8 119.9(5) . . ?
C2 C3 C3A 107.5(5) . . ?
C2 C3 H3A 126.3 . . ?
C3A C3 H3A 126.3 . . ?
C3A C4 C5 119.8(5) . . ?
C3A C4 Cl1 120.0(4) . . ?
C5 C4 Cl1 120.3(4) . . ?
C6 C5 C4 118.6(5) . . ?
C6 C5 H5A 120.7 . . ?
C4 C5 H5A 120.7 . . ?
N7 C6 C5 124.0(5) . . ?
N7 C6 H6A 118.0 . . ?
C5 C6 H6A 118.0 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3C C2A N1A 109.0(4) . . ?
C3C C2A C8A 131.5(5) . . ?
N1A C2A C8A 119.5(4) . . ?
C2A C3C C3B 107.8(4) . . ?
C2A C3C H31A 126.1 . . ?
C3B C3C H31A 126.1 . . ?
C4 C3A C7A 117.2(5) . . ?
C4 C3A C3 137.0(5) . . ?
C7A C3A C3 105.8(5) . . ?
C4A C3B C7B 116.6(5) . . ?
C4A C3B C3C 137.3(5) . . ?
C7B C3B C3C 106.1(4) . . ?
C3B C4A C5A 119.7(5) . . ?
C3B C4A Cl1A 120.3(4) . . ?
C5A C4A Cl1A 120.1(4) . . ?
C6A C5A C4A 119.3(5) . . ?
C6A C5A H51A 120.4 . . ?
C4A C5A H51A 120.4 . . ?
N7A C6A C5A 123.7(5) . . ?
N7A C6A H61A 118.1 . . ?
C5A C6A H61A 118.1 . . ?
N7A C7B N1A 126.7(4) . . ?
N7A C7B C3B 124.8(5) . . ?
N1A C7B C3B 108.5(4) . . ?
N1 C7A N7 127.4(5) . . ?
N1 C7A C3A 109.1(4) . . ?
N7 C7A C3A 123.5(5) . . ?
C2A C8A H81A 109.5 . . ?
C2A C8A H81B 109.5 . . ?
H81A C8A H81B 109.5 . . ?
C2A C8A H81C 109.5 . . ?
H81A C8A H81C 109.5 . . ?
H81B C8A H81C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 N2 125.8(5) . . ?
O1 C11 H11A 117.1 . . ?
N2 C11 H11A 117.1 . . ?
C7A N1 C2 108.1(4) . . ?
C7A N1 H1A 125.9 . . ?
C2 N1 H1A 125.9 . . ?
C11 N2 C9 122.4(5) . . ?
C11 N2 C10 119.7(5) . . ?
C9 N2 C10 117.8(5) . . ?
C6 N7 C7A 117.0(4) . . ?
C6 N7 Pt1 119.0(3) . . ?
C7A N7 Pt1 123.9(3) . . ?
C7B N1A C2A 108.5(4) . . ?
C7B N1A H11B 125.7 . . ?
C2A N1A H11B 125.7 . . ?
C7B N7A C6A 115.9(4) . . ?
C7B N7A Pt1 123.0(3) . . ?
C6A N7A Pt1 121.0(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6A I2 0.95 3.25 3.892(5) 126.3 2_665
C8 H8B I1 0.98 3.14 3.818(6) 128.0 2_566
C5A H51A I1 0.95 3.14 3.816(5) 129.2 2_665
C10 H10C I2 0.98 3.17 4.002(7) 144.0 .
C11 H11A I1 0.95 3.19 3.629(5) 110.1 .
N1 H1A O1 0.88 1.97 2.841(6) 171.6 .
N1A H11B O1 0.88 2.13 2.877(6) 142.6 .

_refine_diff_density_max         2.250
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.140



