# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_twin4c2
_database_code_depnum_ccdc_archive 'CCDC 1430088'
_audit_update_record             
;
2016-04-08 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H20 Cl N5 O4 Pt'
_chemical_formula_weight         685.00

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.6343(8)
_cell_length_b                   21.0742(8)
_cell_length_c                   14.0639(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.4650(10)
_cell_angle_gamma                90
_cell_volume                     4676.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      30.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.160
_shelx_estimated_absorpt_T_min   0.209
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.287837
_exptl_absorpt_correction_T_max  0.745986
_exptl_absorpt_process_details   'TWINABS V2012/1 (Bruker AXS)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Microfocus
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12479
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12479
_reflns_number_gt                10514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+12.8881P] 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         12479
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.87954(2) 0.02362(2) 0.05759(2) 0.01978(6) Uani 1 1 d . . . . .
C1 C 1.1237(3) 0.0982(3) 0.1931(3) 0.0319(10) Uani 1 1 d . . . . .
H1 H 1.1485 0.1392 0.2060 0.038 Uiso 1 1 calc R U . . .
C2 C 1.0376(3) 0.0909(2) 0.1437(3) 0.0256(9) Uani 1 1 d . . . . .
N3 N 1.0025(2) 0.03246(18) 0.1251(3) 0.0232(8) Uani 1 1 d . . . . .
C4 C 1.0491(3) -0.0210(2) 0.1540(3) 0.0264(9) Uani 1 1 d . . . . .
C5 C 1.1361(3) -0.0150(3) 0.2044(4) 0.0331(11) Uani 1 1 d . . . . .
H5 H 1.1701 -0.0518 0.2256 0.040 Uiso 1 1 calc R U . . .
C6 C 1.1723(3) 0.0444(3) 0.2230(4) 0.0369(12) Uani 1 1 d . . . . .
H6 H 1.2314 0.0483 0.2568 0.044 Uiso 1 1 calc R U . . .
C7 C 0.9974(3) -0.0786(2) 0.1259(3) 0.0287(10) Uani 1 1 d . . . . .
C8 C 0.9082(3) -0.0686(2) 0.0739(3) 0.0264(9) Uani 1 1 d . . . . .
C9 C 0.8593(4) -0.1227(2) 0.0439(4) 0.0335(11) Uani 1 1 d . . . . .
H9 H 0.8008 -0.1183 0.0076 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8934(4) -0.1831(2) 0.0655(4) 0.0409(13) Uani 1 1 d . . . . .
H10 H 0.8579 -0.2191 0.0444 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9781(4) -0.1914(3) 0.1169(4) 0.0426(14) Uani 1 1 d . . . . .
H11 H 1.0004 -0.2330 0.1321 0.051 Uiso 1 1 calc R U . . .
C12 C 1.0309(4) -0.1396(2) 0.1466(4) 0.0365(12) Uani 1 1 d . . . . .
H12 H 1.0895 -0.1455 0.1809 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9751(3) 0.1410(2) 0.1058(3) 0.0251(9) Uani 1 1 d . . . . .
C14 C 0.9786(3) 0.2056(2) 0.1015(3) 0.0293(10) Uani 1 1 d . . . . .
H14 H 1.0270 0.2319 0.1270 0.035 Uiso 1 1 calc R U . . .
N15 N 0.8984(2) 0.22388(18) 0.0535(3) 0.0267(8) Uani 1 1 d . . . . .
N16 N 0.8451(2) 0.17432(17) 0.0281(3) 0.0243(7) Uani 1 1 d . . . . .
N17 N 0.8925(2) 0.12376(18) 0.0598(3) 0.0238(7) Uani 1 1 d . . . . .
C18 C 0.8674(3) 0.2890(2) 0.0257(4) 0.0294(10) Uani 1 1 d . . . . .
H18A H 0.9041 0.3192 0.0744 0.035 Uiso 1 1 calc R U . . .
H18B H 0.8093 0.2929 0.0300 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8663(3) 0.3068(2) -0.0785(4) 0.0277(9) Uani 1 1 d . . . . .
C20 C 0.8152(3) 0.2744(2) -0.1623(4) 0.0369(11) Uani 1 1 d . . . . .
H20 H 0.7804 0.2405 -0.1537 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8146(4) 0.2908(3) -0.2575(4) 0.0420(13) Uani 1 1 d . . . . .
H21 H 0.7800 0.2679 -0.3138 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8642(4) 0.3403(3) -0.2710(5) 0.0476(14) Uani 1 1 d . . . . .
H22 H 0.8637 0.3520 -0.3365 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9138(5) 0.3724(3) -0.1892(5) 0.0556(17) Uani 1 1 d . . . . .
H23 H 0.9477 0.4066 -0.1983 0.067 Uiso 1 1 calc R U . . .
C24 C 0.9158(4) 0.3561(2) -0.0932(4) 0.0414(13) Uani 1 1 d . . . . .
H24 H 0.9512 0.3789 -0.0372 0.050 Uiso 1 1 calc R U . . .
N25 N 0.7520(3) 0.01572(15) -0.0063(3) 0.0233(7) Uani 1 1 d . . . . .
C26 C 0.7049(3) -0.0234(2) 0.0316(4) 0.0278(9) Uani 1 1 d . . . . .
H26 H 0.7329 -0.0490 0.0879 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6181(3) -0.0272(2) -0.0087(4) 0.0344(11) Uani 1 1 d . . . . .
H27 H 0.5871 -0.0552 0.0197 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5762(3) 0.0099(2) -0.0907(4) 0.0341(11) Uani 1 1 d . . . . .
H28 H 0.5163 0.0080 -0.1196 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6243(3) 0.0498(2) -0.1293(4) 0.0320(10) Uani 1 1 d . . . . .
H29 H 0.5975 0.0755 -0.1860 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7104(3) 0.0522(2) -0.0857(3) 0.0265(9) Uani 1 1 d . . . . .
H30 H 0.7421 0.0805 -0.1123 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.86207(8) 0.33781(5) 0.32915(9) 0.0322(2) Uani 1 1 d . . . . .
O1 O 0.9374(2) 0.3759(2) 0.3515(3) 0.0466(10) Uani 1 1 d . . . . .
O2 O 0.7887(2) 0.37536(18) 0.2833(3) 0.0443(9) Uani 1 1 d . . . . .
O3 O 0.8679(3) 0.2891(2) 0.2606(4) 0.0661(14) Uani 1 1 d . . . . .
O4 O 0.8567(3) 0.3111(2) 0.4197(3) 0.0655(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 N3 1.971(4) . ?
Pt1 C8 1.997(5) . ?
Pt1 N25 2.032(4) . ?
Pt1 N17 2.121(4) . ?
C1 C6 1.379(7) . ?
C1 C2 1.388(6) . ?
C1 H1 0.9500 . ?
C2 N3 1.352(6) . ?
C2 C13 1.461(6) . ?
N3 C4 1.356(5) . ?
C4 C5 1.400(7) . ?
C4 C7 1.468(7) . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(7) . ?
C7 C8 1.447(7) . ?
C8 C9 1.387(7) . ?
C9 C10 1.386(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.364(6) . ?
C13 N17 1.370(5) . ?
C14 N15 1.346(6) . ?
C14 H14 0.9500 . ?
N15 N16 1.343(5) . ?
N15 C18 1.475(6) . ?
N16 N17 1.316(5) . ?
C18 C19 1.508(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.380(7) . ?
C19 C20 1.394(7) . ?
C20 C21 1.380(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N25 C30 1.352(6) . ?
N25 C26 1.356(6) . ?
C26 C27 1.376(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
Cl1 O4 1.421(4) . ?
Cl1 O2 1.426(3) . ?
Cl1 O3 1.432(4) . ?
Cl1 O1 1.436(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
N3 Pt1 C8 82.14(18) . . ?
N3 Pt1 N25 177.45(14) . . ?
C8 Pt1 N25 98.56(17) . . ?
N3 Pt1 N17 79.28(14) . . ?
C8 Pt1 N17 161.34(18) . . ?
N25 Pt1 N17 100.08(13) . . ?
C6 C1 C2 118.2(5) . . ?
C6 C1 H1 120.9 . . ?
C2 C1 H1 120.9 . . ?
N3 C2 C1 120.8(4) . . ?
N3 C2 C13 111.9(4) . . ?
C1 C2 C13 127.2(4) . . ?
C2 N3 C4 121.8(4) . . ?
C2 N3 Pt1 119.9(3) . . ?
C4 N3 Pt1 118.3(3) . . ?
N3 C4 C5 118.5(4) . . ?
N3 C4 C7 112.1(4) . . ?
C5 C4 C7 129.4(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 121.2(5) . . ?
C12 C7 C4 123.1(5) . . ?
C8 C7 C4 115.8(4) . . ?
C9 C8 C7 116.2(4) . . ?
C9 C8 Pt1 132.1(4) . . ?
C7 C8 Pt1 111.7(3) . . ?
C10 C9 C8 121.9(5) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C14 C13 N17 107.1(4) . . ?
C14 C13 C2 134.7(4) . . ?
N17 C13 C2 118.2(4) . . ?
N15 C14 C13 105.0(4) . . ?
N15 C14 H14 127.5 . . ?
C13 C14 H14 127.5 . . ?
N16 N15 C14 112.1(4) . . ?
N16 N15 C18 120.5(4) . . ?
C14 N15 C18 127.4(4) . . ?
N17 N16 N15 105.4(3) . . ?
N16 N17 C13 110.4(4) . . ?
N16 N17 Pt1 138.9(3) . . ?
C13 N17 Pt1 110.7(3) . . ?
N15 C18 C19 112.6(4) . . ?
N15 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N15 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C24 C19 C20 118.4(5) . . ?
C24 C19 C18 120.5(4) . . ?
C20 C19 C18 121.0(4) . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 121.5(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 120.1(5) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C30 N25 C26 117.5(4) . . ?
C30 N25 Pt1 120.6(3) . . ?
C26 N25 Pt1 121.9(3) . . ?
N25 C26 C27 122.3(4) . . ?
N25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 117.9(5) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
N25 C30 C29 122.6(4) . . ?
N25 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
O4 Cl1 O2 109.8(3) . . ?
O4 Cl1 O3 110.8(3) . . ?
O2 Cl1 O3 108.9(2) . . ?
O4 Cl1 O1 108.9(3) . . ?
O2 Cl1 O1 110.6(2) . . ?
O3 Cl1 O1 107.9(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
C6 C1 C2 N3 -0.2(7) . . . . ?
C6 C1 C2 C13 -180.0(4) . . . . ?
C1 C2 N3 C4 0.3(6) . . . . ?
C13 C2 N3 C4 -179.9(4) . . . . ?
C1 C2 N3 Pt1 178.6(3) . . . . ?
C13 C2 N3 Pt1 -1.6(5) . . . . ?
C2 N3 C4 C5 -0.1(6) . . . . ?
Pt1 N3 C4 C5 -178.4(3) . . . . ?
C2 N3 C4 C7 180.0(4) . . . . ?
Pt1 N3 C4 C7 1.7(5) . . . . ?
N3 C4 C5 C6 -0.3(7) . . . . ?
C7 C4 C5 C6 179.7(5) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
N3 C4 C7 C12 179.5(4) . . . . ?
C5 C4 C7 C12 -0.5(7) . . . . ?
N3 C4 C7 C8 -0.2(5) . . . . ?
C5 C4 C7 C8 179.9(4) . . . . ?
C12 C7 C8 C9 -1.8(6) . . . . ?
C4 C7 C8 C9 177.9(4) . . . . ?
C12 C7 C8 Pt1 179.0(3) . . . . ?
C4 C7 C8 Pt1 -1.3(5) . . . . ?
C7 C8 C9 C10 2.1(6) . . . . ?
Pt1 C8 C9 C10 -178.9(4) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C10 C11 C12 C7 1.3(7) . . . . ?
C8 C7 C12 C11 0.2(7) . . . . ?
C4 C7 C12 C11 -179.5(4) . . . . ?
N3 C2 C13 C14 -176.5(5) . . . . ?
C1 C2 C13 C14 3.2(8) . . . . ?
N3 C2 C13 N17 0.9(6) . . . . ?
C1 C2 C13 N17 -179.3(4) . . . . ?
N17 C13 C14 N15 0.0(5) . . . . ?
C2 C13 C14 N15 177.6(5) . . . . ?
C13 C14 N15 N16 0.4(5) . . . . ?
C13 C14 N15 C18 -177.6(4) . . . . ?
C14 N15 N16 N17 -0.6(5) . . . . ?
C18 N15 N16 N17 177.6(4) . . . . ?
N15 N16 N17 C13 0.5(5) . . . . ?
N15 N16 N17 Pt1 -177.4(3) . . . . ?
C14 C13 N17 N16 -0.3(5) . . . . ?
C2 C13 N17 N16 -178.5(4) . . . . ?
C14 C13 N17 Pt1 178.2(3) . . . . ?
C2 C13 N17 Pt1 0.1(5) . . . . ?
N16 N15 C18 C19 -85.5(5) . . . . ?
C14 N15 C18 C19 92.4(5) . . . . ?
N15 C18 C19 C24 -117.7(5) . . . . ?
N15 C18 C19 C20 62.7(6) . . . . ?
C24 C19 C20 C21 0.5(8) . . . . ?
C18 C19 C20 C21 -179.9(5) . . . . ?
C19 C20 C21 C22 -0.8(8) . . . . ?
C20 C21 C22 C23 0.4(9) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
C20 C19 C24 C23 0.2(8) . . . . ?
C18 C19 C24 C23 -179.5(5) . . . . ?
C22 C23 C24 C19 -0.6(10) . . . . ?
C30 N25 C26 C27 0.7(7) . . . . ?
Pt1 N25 C26 C27 177.4(4) . . . . ?
N25 C26 C27 C28 -0.1(8) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C27 C28 C29 C30 -0.7(8) . . . . ?
C26 N25 C30 C29 -1.4(7) . . . . ?
Pt1 N25 C30 C29 -178.1(4) . . . . ?
C28 C29 C30 N25 1.4(7) . . . . ?

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
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655
C5 H5 O2 0.95 2.43 3.351(6) 163.8 3_545
C14 H14 Cl1 0.95 2.84 3.756(5) 163.2 2_755
C14 H14 O3 0.95 2.29 3.200(6) 159.6 2_755
C18 H18B N16 0.99 2.53 3.459(6) 155.8 7_655
C26 H26 O2 0.95 2.52 3.342(6) 144.6 4_645
C27 H27 O1 0.95 2.46 3.347(7) 156.3 4_645
C29 H29 Cl1 0.95 2.95 3.737(5) 141.1 7_655
C29 H29 O1 0.95 2.44 3.352(6) 161.3 7_655
C30 H30 O2 0.95 2.48 3.175(6) 130.5 7_655

_refine_diff_density_max         2.550
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.171

_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_sadp21n
_database_code_depnum_ccdc_archive 'CCDC 1430086'
_audit_update_record             
;
2016-04-08 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 N4'
_chemical_formula_weight         312.37

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'

_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                   5.79820(10)
_cell_length_b                   11.2478(3)
_cell_length_c                   24.4138(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.459(2)
_cell_angle_gamma                90
_cell_volume                     1590.73(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8255
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      28.19

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Microfocus
_diffrn_measurement_device_type  'APEX-II CCD-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24388
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         28.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3921
_reflns_number_gt                3020
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0410P)²+0.7808P] 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         3921
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_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
C1 C 0.5910(3) 0.08118(12) 0.30242(6) 0.0215(3) Uani 1 1 d . . . . .
H1 H 0.4818 0.0400 0.3233 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7503(3) 0.15658(13) 0.32821(6) 0.0225(3) Uani 1 1 d . . . . .
H2 H 0.7510 0.1664 0.3669 0.027 Uiso 1 1 calc R U . . .
C3 C 0.9093(3) 0.21803(13) 0.29779(6) 0.0207(3) Uani 1 1 d . . . . .
H3 H 1.0167 0.2703 0.3158 0.025 Uiso 1 1 calc R U . . .
C4 C 0.9121(2) 0.20337(11) 0.24102(6) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.7517(2) 0.12619(12) 0.21572(6) 0.0179(3) Uani 1 1 d . . . . .
H5 H 0.7523 0.1146 0.1772 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5914(2) 0.06608(12) 0.24606(6) 0.0206(3) Uani 1 1 d . . . . .
H6 H 0.4821 0.0146 0.2282 0.025 Uiso 1 1 calc R U . . .
C7 C 1.0770(2) 0.26907(11) 0.20708(6) 0.0158(3) Uani 1 1 d . . . . .
C9 C 1.4276(2) 0.37756(12) 0.19537(6) 0.0204(3) Uani 1 1 d . . . . .
H9 H 1.5668 0.4120 0.2099 0.024 Uiso 1 1 calc R U . . .
C8 C 1.2811(2) 0.31860(12) 0.22945(6) 0.0191(3) Uani 1 1 d . . . . .
H8 H 1.3187 0.3119 0.2676 0.023 Uiso 1 1 calc R U . . .
C10 C 1.3692(2) 0.38582(11) 0.13982(6) 0.0185(3) Uani 1 1 d . . . . .
H10 H 1.4674 0.4255 0.1156 0.022 Uiso 1 1 calc R U . . .
C11 C 1.1630(2) 0.33439(11) 0.12057(6) 0.0166(3) Uani 1 1 d . . . . .
N12 N 1.0187(2) 0.27690(10) 0.15328(5) 0.0161(2) Uani 1 1 d . . . . .
C13 C 1.0856(2) 0.34065(11) 0.06275(6) 0.0172(3) Uani 1 1 d . . . . .
N14 N 1.2249(2) 0.37767(10) 0.02254(5) 0.0199(3) Uani 1 1 d . . . . .
N15 N 1.1063(2) 0.37561(10) -0.02467(5) 0.0204(3) Uani 1 1 d . . . . .
N16 N 0.8916(2) 0.33758(10) -0.01440(5) 0.0176(2) Uani 1 1 d . . . . .
C17 C 0.8722(3) 0.31460(12) 0.03922(6) 0.0184(3) Uani 1 1 d . . . . .
H17 H 0.7400 0.2865 0.0569 0.022 Uiso 1 1 calc R U . . .
C18 C 0.7171(3) 0.32291(12) -0.05903(6) 0.0201(3) Uani 1 1 d . . . . .
H18B H 0.7692 0.3640 -0.0922 0.024 Uiso 1 1 calc R U . . .
H18A H 0.5710 0.3604 -0.0485 0.024 Uiso 1 1 calc R U . . .
C19 C 0.6741(3) 0.19325(12) -0.07215(6) 0.0189(3) Uani 1 1 d . . . . .
C20 C 0.4738(3) 0.13754(13) -0.05702(7) 0.0255(3) Uani 1 1 d . . . . .
H20 H 0.3612 0.1814 -0.0384 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4357(3) 0.01797(14) -0.06887(7) 0.0307(4) Uani 1 1 d . . . . .
H21 H 0.2971 -0.0192 -0.0585 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5980(3) -0.04635(13) -0.09552(7) 0.0300(4) Uani 1 1 d . . . . .
H22 H 0.5723 -0.1281 -0.1034 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7992(3) 0.00823(15) -0.11084(7) 0.0337(4) Uani 1 1 d . . . . .
H23 H 0.9116 -0.0361 -0.1293 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8370(3) 0.12743(14) -0.09929(7) 0.0283(4) Uani 1 1 d . . . . .
H24 H 0.9753 0.1645 -0.1100 0.034 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
C1 C2 1.385(2) . ?
C1 C6 1.386(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.3964(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3967(19) . ?
C4 C7 1.4883(18) . ?
C5 C6 1.3889(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N12 1.3449(17) . ?
C7 C8 1.3976(19) . ?
C9 C8 1.384(2) . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 N12 1.3466(17) . ?
C11 C13 1.464(2) . ?
C13 N14 1.3630(17) . ?
C13 C17 1.373(2) . ?
N14 N15 1.3169(17) . ?
N15 N16 1.3497(16) . ?
N16 C17 1.3436(18) . ?
N16 C18 1.4641(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.5117(19) . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C20 1.384(2) . ?
C19 C24 1.391(2) . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

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
C2 C1 C6 119.78(13) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C1 C2 C3 120.35(14) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 120.46(14) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.46(13) . . ?
C3 C4 C7 121.94(12) . . ?
C5 C4 C7 119.59(12) . . ?
C6 C5 C4 120.99(13) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C1 C6 C5 119.95(14) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N12 C7 C8 121.91(12) . . ?
N12 C7 C4 115.84(12) . . ?
C8 C7 C4 122.25(12) . . ?
C8 C9 C10 119.32(13) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C8 C7 119.18(13) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C9 C10 C11 118.20(13) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N12 C11 C10 123.08(13) . . ?
N12 C11 C13 114.97(12) . . ?
C10 C11 C13 121.94(12) . . ?
C7 N12 C11 118.31(12) . . ?
N14 C13 C17 108.37(12) . . ?
N14 C13 C11 122.83(12) . . ?
C17 C13 C11 128.79(12) . . ?
N15 N14 C13 108.75(12) . . ?
N14 N15 N16 107.11(11) . . ?
C17 N16 N15 111.01(12) . . ?
C17 N16 C18 128.26(12) . . ?
N15 N16 C18 120.71(11) . . ?
N16 C17 C13 104.76(12) . . ?
N16 C17 H17 127.6 . . ?
C13 C17 H17 127.6 . . ?
N16 C18 C19 111.65(11) . . ?
N16 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
N16 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
H18B C18 H18A 108.0 . . ?
C20 C19 C24 118.77(13) . . ?
C20 C19 C18 120.89(13) . . ?
C24 C19 C18 120.34(13) . . ?
C19 C20 C21 120.66(14) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.13(15) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.82(14) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.15(15) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.47(15) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.6(2) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C2 C3 C4 C7 178.97(13) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C7 C4 C5 C6 -178.22(12) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C3 C4 C7 N12 -160.01(13) . . . . ?
C5 C4 C7 N12 18.76(18) . . . . ?
C3 C4 C7 C8 20.6(2) . . . . ?
C5 C4 C7 C8 -160.58(13) . . . . ?
C10 C9 C8 C7 -0.2(2) . . . . ?
N12 C7 C8 C9 0.1(2) . . . . ?
C4 C7 C8 C9 179.37(12) . . . . ?
C8 C9 C10 C11 0.30(19) . . . . ?
C9 C10 C11 N12 -0.2(2) . . . . ?
C9 C10 C11 C13 178.88(12) . . . . ?
C8 C7 N12 C11 0.01(19) . . . . ?
C4 C7 N12 C11 -179.34(11) . . . . ?
C10 C11 N12 C7 0.08(19) . . . . ?
C13 C11 N12 C7 -179.09(11) . . . . ?
N12 C11 C13 N14 -168.92(12) . . . . ?
C10 C11 C13 N14 11.9(2) . . . . ?
N12 C11 C13 C17 12.3(2) . . . . ?
C10 C11 C13 C17 -166.87(14) . . . . ?
C17 C13 N14 N15 0.06(15) . . . . ?
C11 C13 N14 N15 -178.93(11) . . . . ?
C13 N14 N15 N16 0.16(14) . . . . ?
N14 N15 N16 C17 -0.32(14) . . . . ?
N14 N15 N16 C18 -178.67(11) . . . . ?
N15 N16 C17 C13 0.35(15) . . . . ?
C18 N16 C17 C13 178.54(12) . . . . ?
N14 C13 C17 N16 -0.24(14) . . . . ?
C11 C13 C17 N16 178.66(12) . . . . ?
C17 N16 C18 C19 -71.82(17) . . . . ?
N15 N16 C18 C19 106.22(14) . . . . ?
N16 C18 C19 C20 106.31(15) . . . . ?
N16 C18 C19 C24 -73.06(17) . . . . ?
C24 C19 C20 C21 -0.2(2) . . . . ?
C18 C19 C20 C21 -179.57(14) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C19 0.2(3) . . . . ?
C20 C19 C24 C23 -0.1(2) . . . . ?
C18 C19 C24 C23 179.30(15) . . . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.045

_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_sadp21
_database_code_depnum_ccdc_archive 'CCDC 1430087'
_audit_update_record             
;
2016-04-08 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H15 Cl N4 Pt'
_chemical_formula_weight         541.90

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      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                   11.3866(15)
_cell_length_b                   11.7661(16)
_cell_length_c                   13.1533(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.568(3)
_cell_angle_gamma                90
_cell_volume                     1750.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.09

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    8.179
_shelx_estimated_absorpt_T_min   0.225
_shelx_estimated_absorpt_T_max   0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2911
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Microfocus
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26319
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.329
_diffrn_reflns_theta_max         30.114
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5122
_reflns_number_gt                4894
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0238P)²+1.4860P] 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         5122
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0540
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
Cl1 Cl 0.62780(5) 0.35209(5) 0.07052(4) 0.01767(11) Uani 1 1 d . . . . .
Pt1 Pt 0.51696(2) 0.19085(2) 0.08302(2) 0.01091(4) Uani 1 1 d . . . . .
C1 C 0.3792(2) -0.1212(2) 0.16884(18) 0.0159(4) Uani 1 1 d . . . . .
H1 H 0.4008 -0.1784 0.2184 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4483(2) -0.02499(18) 0.16329(16) 0.0126(4) Uani 1 1 d . . . . .
N3 N 0.41798(16) 0.05524(15) 0.09124(14) 0.0112(3) Uani 1 1 d . . . . .
C4 C 0.3200(2) 0.0462(2) 0.02301(17) 0.0145(4) Uani 1 1 d . . . . .
C5 C 0.2479(2) -0.0485(2) 0.02701(19) 0.0173(4) Uani 1 1 d . . . . .
H5 H 0.1785 -0.0562 -0.0200 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2779(2) -0.1320(2) 0.1003(2) 0.0191(5) Uani 1 1 d . . . . .
H6 H 0.2287 -0.1968 0.1034 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3061(2) 0.1431(2) -0.04766(17) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.3938(2) 0.2294(2) -0.02998(17) 0.0136(4) Uani 1 1 d . . . . .
C9 C 0.3826(2) 0.3245(2) -0.09405(19) 0.0180(5) Uani 1 1 d . . . . .
H9 H 0.4395 0.3838 -0.0843 0.022 Uiso 1 1 calc R U . . .
C10 C 0.2894(2) 0.3337(2) -0.17201(19) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.2832 0.3993 -0.2143 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2049(2) 0.2479(2) -0.18890(19) 0.0202(5) Uani 1 1 d . . . . .
H11 H 0.1420 0.2546 -0.2426 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2136(2) 0.1524(2) -0.12629(18) 0.0179(4) Uani 1 1 d . . . . .
H12 H 0.1565 0.0935 -0.1371 0.021 Uiso 1 1 calc R U . . .
C13 C 0.5570(2) 0.00358(19) 0.22836(17) 0.0128(4) Uani 1 1 d . . . . .
C14 C 0.6205(2) -0.04419(19) 0.31250(18) 0.0152(4) Uani 1 1 d . . . . .
H14 H 0.6036 -0.1123 0.3468 0.018 Uiso 1 1 calc R U . . .
N15 N 0.71245(17) 0.02727(16) 0.33562(15) 0.0139(4) Uani 1 1 d . . . . .
N16 N 0.70889(17) 0.11626(17) 0.27155(15) 0.0148(4) Uani 1 1 d . . . . .
N17 N 0.61383(17) 0.10191(16) 0.20618(15) 0.0134(4) Uani 1 1 d . . . . .
C18 C 0.8079(2) 0.0188(2) 0.42110(18) 0.0166(4) Uani 1 1 d . . . . .
H18A H 0.7738 -0.0050 0.4837 0.020 Uiso 1 1 calc R U . . .
H18B H 0.8442 0.0946 0.4342 0.020 Uiso 1 1 calc R U . . .
C19 C 0.9026(2) -0.06475(19) 0.39983(17) 0.0140(4) Uani 1 1 d . . . . .
C20 C 0.9075(2) -0.1697(2) 0.4481(2) 0.0181(5) Uani 1 1 d . . . . .
H20 H 0.8510 -0.1886 0.4932 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9950(2) -0.2474(2) 0.4306(2) 0.0226(5) Uani 1 1 d . . . . .
H21 H 0.9977 -0.3193 0.4637 0.027 Uiso 1 1 calc R U . . .
C22 C 1.0781(2) -0.2209(3) 0.3654(2) 0.0251(5) Uani 1 1 d . . . . .
H22 H 1.1376 -0.2743 0.3533 0.030 Uiso 1 1 calc R U . . .
C23 C 1.0737(2) -0.1148(3) 0.3178(2) 0.0247(5) Uani 1 1 d . . . . .
H23 H 1.1307 -0.0959 0.2733 0.030 Uiso 1 1 calc R U . . .
C24 C 0.9868(2) -0.0367(2) 0.33490(19) 0.0199(5) Uani 1 1 d . . . . .
H24 H 0.9847 0.0356 0.3025 0.024 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
Cl1 Pt1 2.2949(6) . ?
Pt1 N3 1.9636(18) . ?
Pt1 C8 1.976(2) . ?
Pt1 N17 2.1278(19) . ?
C1 C2 1.385(3) . ?
C1 C6 1.386(3) . ?
C1 H1 0.9500 . ?
C2 N3 1.354(3) . ?
C2 C13 1.461(3) . ?
N3 C4 1.354(3) . ?
C4 C5 1.388(3) . ?
C4 C7 1.468(3) . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(3) . ?
C7 C8 1.425(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.394(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.371(3) . ?
C13 N17 1.373(3) . ?
C14 N15 1.350(3) . ?
C14 H14 0.9500 . ?
N15 N16 1.342(3) . ?
N15 C18 1.475(3) . ?
N16 N17 1.314(3) . ?
C18 C19 1.508(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.387(3) . ?
C19 C24 1.395(3) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

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
N3 Pt1 C8 82.29(9) . . ?
N3 Pt1 N17 79.00(8) . . ?
C8 Pt1 N17 161.29(9) . . ?
N3 Pt1 Cl1 178.23(6) . . ?
C8 Pt1 Cl1 96.02(7) . . ?
N17 Pt1 Cl1 102.69(5) . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 H1 120.8 . . ?
C6 C1 H1 120.8 . . ?
N3 C2 C1 120.4(2) . . ?
N3 C2 C13 112.37(19) . . ?
C1 C2 C13 127.2(2) . . ?
C4 N3 C2 122.29(19) . . ?
C4 N3 Pt1 117.51(15) . . ?
C2 N3 Pt1 120.20(15) . . ?
N3 C4 C5 118.9(2) . . ?
N3 C4 C7 112.3(2) . . ?
C5 C4 C7 128.7(2) . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.4(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 121.4(2) . . ?
C12 C7 C4 123.2(2) . . ?
C8 C7 C4 115.3(2) . . ?
C9 C8 C7 117.3(2) . . ?
C9 C8 Pt1 130.19(18) . . ?
C7 C8 Pt1 112.50(16) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 N17 107.4(2) . . ?
C14 C13 C2 135.4(2) . . ?
N17 C13 C2 117.23(19) . . ?
N15 C14 C13 104.5(2) . . ?
N15 C14 H14 127.8 . . ?
C13 C14 H14 127.8 . . ?
N16 N15 C14 112.19(19) . . ?
N16 N15 C18 119.89(19) . . ?
C14 N15 C18 127.9(2) . . ?
N17 N16 N15 105.92(18) . . ?
N16 N17 C13 110.01(18) . . ?
N16 N17 Pt1 138.73(15) . . ?
C13 N17 Pt1 111.12(14) . . ?
N15 C18 C19 112.50(18) . . ?
N15 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N15 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C24 119.8(2) . . ?
C20 C19 C18 119.2(2) . . ?
C24 C19 C18 121.0(2) . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?

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
C6 C1 C2 N3 -1.1(3) . . . . ?
C6 C1 C2 C13 179.3(2) . . . . ?
C1 C2 N3 C4 0.7(3) . . . . ?
C13 C2 N3 C4 -179.7(2) . . . . ?
C1 C2 N3 Pt1 -179.49(16) . . . . ?
C13 C2 N3 Pt1 0.2(2) . . . . ?
C2 N3 C4 C5 0.1(3) . . . . ?
Pt1 N3 C4 C5 -179.78(17) . . . . ?
C2 N3 C4 C7 -179.69(19) . . . . ?
Pt1 N3 C4 C7 0.5(3) . . . . ?
N3 C4 C5 C6 -0.3(4) . . . . ?
C7 C4 C5 C6 179.4(2) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
N3 C4 C7 C12 178.6(2) . . . . ?
C5 C4 C7 C12 -1.1(4) . . . . ?
N3 C4 C7 C8 -2.2(3) . . . . ?
C5 C4 C7 C8 178.1(2) . . . . ?
C12 C7 C8 C9 0.6(3) . . . . ?
C4 C7 C8 C9 -178.6(2) . . . . ?
C12 C7 C8 Pt1 -177.91(18) . . . . ?
C4 C7 C8 Pt1 2.8(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
Pt1 C8 C9 C10 178.1(2) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
C4 C7 C12 C11 178.6(2) . . . . ?
N3 C2 C13 C14 176.3(2) . . . . ?
C1 C2 C13 C14 -4.1(4) . . . . ?
N3 C2 C13 N17 -2.2(3) . . . . ?
C1 C2 C13 N17 177.4(2) . . . . ?
N17 C13 C14 N15 -0.6(2) . . . . ?
C2 C13 C14 N15 -179.3(2) . . . . ?
C13 C14 N15 N16 0.5(3) . . . . ?
C13 C14 N15 C18 178.5(2) . . . . ?
C14 N15 N16 N17 -0.2(3) . . . . ?
C18 N15 N16 N17 -178.40(19) . . . . ?
N15 N16 N17 C13 -0.2(2) . . . . ?
N15 N16 N17 Pt1 174.71(18) . . . . ?
C14 C13 N17 N16 0.5(3) . . . . ?
C2 C13 N17 N16 179.46(19) . . . . ?
C14 C13 N17 Pt1 -175.90(15) . . . . ?
C2 C13 N17 Pt1 3.1(2) . . . . ?
N16 N15 C18 C19 -102.4(2) . . . . ?
C14 N15 C18 C19 79.7(3) . . . . ?
N15 C18 C19 C20 -105.1(3) . . . . ?
N15 C18 C19 C24 76.7(3) . . . . ?
C24 C19 C20 C21 -1.0(4) . . . . ?
C18 C19 C20 C21 -179.1(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C20 C19 C24 C23 1.0(4) . . . . ?
C18 C19 C24 C23 179.2(2) . . . . ?

_refine_diff_density_max         1.579
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.139

_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_sadpbca
_database_code_depnum_ccdc_archive 'CCDC 1430089'
_audit_update_record             
;
2016-04-08 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 N4 Pt'
_chemical_formula_weight         607.57

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'
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   12.0040(5)
_cell_length_b                   15.3488(7)
_cell_length_c                   24.3776(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4491.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    9304
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      30.10

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.272
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4939
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Microfocus
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51463
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.654
_diffrn_reflns_theta_max         30.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6593
_reflns_number_gt                5745
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0228P)²+2.6534P] 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         6593
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0442
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.85455(2) 0.89256(2) 0.48323(2) 0.02056(3) Uani 1 1 d . . . . .
C1 C 1.12860(16) 0.81095(14) 0.57978(8) 0.0268(4) Uani 1 1 d . . . . .
H1 H 1.1790 0.7632 0.5802 0.032 Uiso 1 1 calc R U . . .
C2 C 1.04340(15) 0.81590(12) 0.54134(7) 0.0226(4) Uani 1 1 d . . . . .
N3 N 0.97103(13) 0.88292(10) 0.54198(6) 0.0209(3) Uani 1 1 d . . . . .
C4 C 0.97859(16) 0.94911(12) 0.57809(7) 0.0221(3) Uani 1 1 d . . . . .
C5 C 1.06335(17) 0.94745(13) 0.61689(8) 0.0265(4) Uani 1 1 d . . . . .
H5 H 1.0706 0.9934 0.6428 0.032 Uiso 1 1 calc R U . . .
C6 C 1.13737(17) 0.87799(15) 0.61743(9) 0.0297(4) Uani 1 1 d . . . . .
H6 H 1.1950 0.8765 0.6441 0.036 Uiso 1 1 calc R U . . .
C7 C 0.89235(16) 1.01574(12) 0.56943(8) 0.0233(4) Uani 1 1 d . . . . .
C8 C 0.81777(17) 1.00060(13) 0.52458(7) 0.0235(4) Uani 1 1 d . . . . .
C9 C 0.73472(19) 1.06191(14) 0.51593(8) 0.0303(4) Uani 1 1 d . . . . .
H9 H 0.6835 1.0539 0.4866 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7250(2) 1.13521(15) 0.54951(9) 0.0345(5) Uani 1 1 d . . . . .
H10 H 0.6675 1.1763 0.5426 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7977(2) 1.14890(14) 0.59255(9) 0.0335(5) Uani 1 1 d . . . . .
H11 H 0.7898 1.1987 0.6153 0.040 Uiso 1 1 calc R U . . .
C12 C 0.88198(19) 1.08943(14) 0.60225(9) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.9330 1.0990 0.6314 0.033 Uiso 1 1 calc R U . . .
C13 C 1.02224(16) 0.75657(13) 0.49568(8) 0.0240(4) Uani 1 1 d . . . . .
C14 C 1.07226(18) 0.68287(13) 0.47570(8) 0.0273(4) Uani 1 1 d . . . . .
H14 H 1.1344 0.6526 0.4906 0.033 Uiso 1 1 calc R U . . .
N15 N 1.01369(15) 0.66284(11) 0.43021(7) 0.0295(4) Uani 1 1 d . . . . .
N16 N 0.93088(15) 0.71974(11) 0.42079(7) 0.0286(3) Uani 1 1 d . . . . .
N17 N 0.93630(13) 0.77651(10) 0.46067(7) 0.0239(3) Uani 1 1 d . . . . .
C18 C 1.0375(2) 0.59518(14) 0.38905(10) 0.0379(5) Uani 1 1 d . . . . .
H18B H 0.9665 0.5719 0.3744 0.046 Uiso 1 1 calc R U . . .
H18A H 1.0784 0.5466 0.4065 0.046 Uiso 1 1 calc R U . . .
C19 C 1.1060(2) 0.63201(14) 0.34275(9) 0.0324(5) Uani 1 1 d . . . . .
C20 C 1.2208(2) 0.62065(17) 0.34129(11) 0.0450(6) Uani 1 1 d . . . . .
H20 H 1.2563 0.5874 0.3691 0.054 Uiso 1 1 calc R U . . .
C21 C 1.2835(2) 0.65718(19) 0.29993(13) 0.0523(7) Uani 1 1 d . . . . .
H21 H 1.3620 0.6489 0.2994 0.063 Uiso 1 1 calc R U . . .
C22 C 1.2333(3) 0.70547(18) 0.25956(11) 0.0489(6) Uani 1 1 d . . . . .
H22 H 1.2769 0.7306 0.2311 0.059 Uiso 1 1 calc R U . . .
C23 C 1.1197(3) 0.7175(2) 0.26033(11) 0.0502(7) Uani 1 1 d . . . . .
H23 H 1.0848 0.7509 0.2324 0.060 Uiso 1 1 calc R U . . .
C24 C 1.0565(2) 0.68112(17) 0.30159(10) 0.0424(6) Uani 1 1 d . . . . .
H24 H 0.9781 0.6897 0.3019 0.051 Uiso 1 1 calc R U . . .
C25 C 0.74513(17) 0.90570(13) 0.42418(8) 0.0257(4) Uani 1 1 d . . . . .
C26 C 0.68092(18) 0.91115(13) 0.38626(8) 0.0269(4) Uani 1 1 d . . . . .
C27 C 0.60388(17) 0.91551(12) 0.34120(8) 0.0231(4) Uani 1 1 d . . . . .
C28 C 0.63301(16) 0.95625(15) 0.29194(9) 0.0290(4) Uani 1 1 d . . . . .
H28 H 0.7052 0.9808 0.2879 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5577(2) 0.96111(16) 0.24900(9) 0.0369(5) Uani 1 1 d . . . . .
H29 H 0.5785 0.9890 0.2158 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4523(2) 0.92554(17) 0.25419(9) 0.0390(5) Uani 1 1 d . . . . .
H30 H 0.4013 0.9281 0.2244 0.047 Uiso 1 1 calc R U . . .
C31 C 0.42166(19) 0.88639(15) 0.30285(9) 0.0348(5) Uani 1 1 d . . . . .
H31 H 0.3488 0.8631 0.3069 0.042 Uiso 1 1 calc R U . . .
C32 C 0.49659(18) 0.88082(13) 0.34584(9) 0.0288(4) Uani 1 1 d . . . . .
H32 H 0.4748 0.8530 0.3790 0.035 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 C25 1.959(2) . ?
Pt1 C8 1.990(2) . ?
Pt1 N3 2.0071(16) . ?
Pt1 N17 2.1067(16) . ?
C1 C6 1.383(3) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C2 N3 1.346(2) . ?
C2 C13 1.461(3) . ?
N3 C4 1.347(2) . ?
C4 C5 1.390(3) . ?
C4 C7 1.470(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.391(3) . ?
C7 C8 1.432(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.396(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.370(3) . ?
C13 N17 1.373(2) . ?
C14 N15 1.349(3) . ?
C14 H14 0.9500 . ?
N15 N16 1.343(2) . ?
N15 C18 1.472(3) . ?
N16 N17 1.307(2) . ?
C18 C19 1.507(4) . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C24 1.389(3) . ?
C19 C20 1.390(4) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.207(3) . ?
C26 C27 1.437(3) . ?
C27 C32 1.398(3) . ?
C27 C28 1.398(3) . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

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
C25 Pt1 C8 97.91(8) . . ?
C25 Pt1 N3 177.45(7) . . ?
C8 Pt1 N3 81.64(7) . . ?
C25 Pt1 N17 101.98(7) . . ?
C8 Pt1 N17 160.06(7) . . ?
N3 Pt1 N17 78.43(6) . . ?
C6 C1 C2 117.58(19) . . ?
C6 C1 H1 121.2 . . ?
C2 C1 H1 121.2 . . ?
N3 C2 C1 120.60(18) . . ?
N3 C2 C13 111.90(16) . . ?
C1 C2 C13 127.44(18) . . ?
C2 N3 C4 122.70(16) . . ?
C2 N3 Pt1 119.83(12) . . ?
C4 N3 Pt1 117.23(12) . . ?
N3 C4 C5 118.70(18) . . ?
N3 C4 C7 112.54(16) . . ?
C5 C4 C7 128.75(18) . . ?
C6 C5 C4 119.30(18) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C1 C6 C5 121.10(19) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C12 C7 C8 121.00(19) . . ?
C12 C7 C4 123.09(18) . . ?
C8 C7 C4 115.90(17) . . ?
C9 C8 C7 117.09(18) . . ?
C9 C8 Pt1 130.37(15) . . ?
C7 C8 Pt1 112.53(14) . . ?
C8 C9 C10 121.2(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 N17 107.00(17) . . ?
C14 C13 C2 135.19(19) . . ?
N17 C13 C2 117.73(17) . . ?
N15 C14 C13 104.59(18) . . ?
N15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N16 N15 C14 112.22(17) . . ?
N16 N15 C18 119.06(17) . . ?
C14 N15 C18 128.34(19) . . ?
N17 N16 N15 105.64(16) . . ?
N16 N17 C13 110.54(16) . . ?
N16 N17 Pt1 137.28(13) . . ?
C13 N17 Pt1 112.10(13) . . ?
N15 C18 C19 110.60(17) . . ?
N15 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
N15 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
H18B C18 H18A 108.1 . . ?
C24 C19 C20 118.3(2) . . ?
C24 C19 C18 120.8(2) . . ?
C20 C19 C18 120.9(2) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 Pt1 176.80(19) . . ?
C25 C26 C27 178.7(2) . . ?
C32 C27 C28 118.05(18) . . ?
C32 C27 C26 120.86(19) . . ?
C28 C27 C26 121.07(19) . . ?
C29 C28 C27 120.65(19) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 N3 -1.5(3) . . . . ?
C6 C1 C2 C13 175.56(19) . . . . ?
C1 C2 N3 C4 2.0(3) . . . . ?
C13 C2 N3 C4 -175.48(16) . . . . ?
C1 C2 N3 Pt1 176.20(14) . . . . ?
C13 C2 N3 Pt1 -1.3(2) . . . . ?
C2 N3 C4 C5 -1.2(3) . . . . ?
Pt1 N3 C4 C5 -175.52(13) . . . . ?
C2 N3 C4 C7 178.10(16) . . . . ?
Pt1 N3 C4 C7 3.74(19) . . . . ?
N3 C4 C5 C6 -0.1(3) . . . . ?
C7 C4 C5 C6 -179.22(19) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
N3 C4 C7 C12 178.78(17) . . . . ?
C5 C4 C7 C12 -2.0(3) . . . . ?
N3 C4 C7 C8 -1.1(2) . . . . ?
C5 C4 C7 C8 178.05(18) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C4 C7 C8 C9 179.21(17) . . . . ?
C12 C7 C8 Pt1 178.16(15) . . . . ?
C4 C7 C8 Pt1 -1.9(2) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
Pt1 C8 C9 C10 -178.38(16) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
C4 C7 C12 C11 -178.79(19) . . . . ?
N3 C2 C13 C14 177.0(2) . . . . ?
C1 C2 C13 C14 -0.3(4) . . . . ?
N3 C2 C13 N17 0.7(2) . . . . ?
C1 C2 C13 N17 -176.50(18) . . . . ?
N17 C13 C14 N15 -0.1(2) . . . . ?
C2 C13 C14 N15 -176.6(2) . . . . ?
C13 C14 N15 N16 0.2(2) . . . . ?
C13 C14 N15 C18 173.0(2) . . . . ?
C14 N15 N16 N17 -0.2(2) . . . . ?
C18 N15 N16 N17 -173.74(18) . . . . ?
N15 N16 N17 C13 0.1(2) . . . . ?
N15 N16 N17 Pt1 176.26(15) . . . . ?
C14 C13 N17 N16 0.0(2) . . . . ?
C2 C13 N17 N16 177.25(16) . . . . ?
C14 C13 N17 Pt1 -177.17(13) . . . . ?
C2 C13 N17 Pt1 0.1(2) . . . . ?
N16 N15 C18 C19 80.2(2) . . . . ?
C14 N15 C18 C19 -92.2(3) . . . . ?
N15 C18 C19 C24 -79.0(3) . . . . ?
N15 C18 C19 C20 98.4(2) . . . . ?
C24 C19 C20 C21 -0.1(4) . . . . ?
C18 C19 C20 C21 -177.6(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
C20 C19 C24 C23 0.1(4) . . . . ?
C18 C19 C24 C23 177.6(2) . . . . ?
C32 C27 C28 C29 -0.6(3) . . . . ?
C26 C27 C28 C29 -179.2(2) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C29 C30 C31 C32 -1.5(4) . . . . ?
C30 C31 C32 C27 0.8(3) . . . . ?
C28 C27 C32 C31 0.2(3) . . . . ?
C26 C27 C32 C31 178.8(2) . . . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.090

_shelxl_version_number           2014-3

