# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 991876'
_audit_update_record             
;
2014-03-15 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H43 N3 Pt'
_chemical_formula_weight         880.96

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

loop_
_symmetry_equiv_pos_as_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                   50.582(12)
_cell_length_b                   9.149(2)
_cell_length_c                   17.832(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.312(7)
_cell_angle_gamma                90.00
_cell_volume                     7996(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6818
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.54

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_absorpt_coefficient_mu    3.548
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6006
_exptl_absorpt_correction_T_max  0.7407
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20472
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7017
_reflns_number_gt                5366
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0596P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7017
_refine_ls_number_parameters     487
_refine_ls_number_restraints     2638
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.217653(4) 0.87509(2) 0.055273(10) 0.03856(9) Uani 1 1 d U . .
N2 N 0.20256(8) 0.9974(5) -0.0467(2) 0.0473(9) Uani 1 1 d U . .
N1 N 0.25220(8) 0.9454(5) 0.0332(2) 0.0391(8) Uani 1 1 d U . .
N3 N 0.39927(8) 1.2389(5) -0.0632(2) 0.0491(9) Uani 1 1 d U . .
C1 C 0.24411(10) 0.7745(6) 0.1434(3) 0.0421(9) Uani 1 1 d U . .
C2 C 0.23985(12) 0.6791(6) 0.1998(3) 0.0504(10) Uani 1 1 d U . .
H2A H 0.2221 0.6520 0.1992 0.060 Uiso 1 1 calc R . .
C3 C 0.26058(13) 0.6243(6) 0.2556(3) 0.0562(11) Uani 1 1 d U . .
H3A H 0.2567 0.5636 0.2933 0.067 Uiso 1 1 calc R . .
C4 C 0.28771(13) 0.6571(6) 0.2576(3) 0.0575(12) Uani 1 1 d U . .
H4A H 0.3019 0.6178 0.2957 0.069 Uiso 1 1 calc R . .
C5 C 0.29296(11) 0.7490(6) 0.2019(3) 0.0516(10) Uani 1 1 d U . .
H5A H 0.3109 0.7720 0.2026 0.062 Uiso 1 1 calc R . .
C6 C 0.27183(10) 0.8080(6) 0.1446(3) 0.0431(9) Uani 1 1 d U . .
C7 C 0.27637(11) 0.9052(6) 0.0832(3) 0.0424(9) Uani 1 1 d U . .
C8 C 0.30040(11) 0.9560(6) 0.0701(3) 0.0455(9) Uani 1 1 d U . .
H8A H 0.3169 0.9307 0.1042 0.055 Uiso 1 1 calc R . .
C9 C 0.30052(10) 1.0457(6) 0.0062(3) 0.0422(9) Uani 1 1 d U . .
C10 C 0.27505(11) 1.0851(6) -0.0429(3) 0.0445(9) Uani 1 1 d U . .
H10A H 0.2742 1.1468 -0.0849 0.053 Uiso 1 1 calc R . .
C11 C 0.25146(10) 1.0313(6) -0.0281(3) 0.0415(9) Uani 1 1 d U . .
C12 C 0.22290(10) 1.0616(6) -0.0746(3) 0.0459(10) Uani 1 1 d U . .
C13 C 0.21724(12) 1.1439(6) -0.1412(3) 0.0531(11) Uani 1 1 d U . .
H13A H 0.2313 1.1854 -0.1590 0.064 Uiso 1 1 calc R . .
C14 C 0.19034(12) 1.1644(7) -0.1814(4) 0.0604(13) Uani 1 1 d U . .
H14A H 0.1862 1.2210 -0.2261 0.072 Uiso 1 1 calc R . .
C15 C 0.16976(13) 1.0999(6) -0.1545(4) 0.0594(12) Uani 1 1 d U . .
H15A H 0.1516 1.1112 -0.1813 0.071 Uiso 1 1 calc R . .
C16 C 0.17658(11) 1.0175(6) -0.0864(3) 0.0533(11) Uani 1 1 d U . .
H16A H 0.1627 0.9752 -0.0681 0.064 Uiso 1 1 calc R . .
C17 C 0.32628(11) 1.0991(6) -0.0102(3) 0.0433(9) Uani 1 1 d U . .
C18 C 0.34984(10) 1.0132(6) 0.0082(3) 0.0470(9) Uani 1 1 d U . .
H18A H 0.3495 0.9234 0.0323 0.056 Uiso 1 1 calc R . .
C19 C 0.37365(11) 1.0597(6) -0.0089(3) 0.0477(9) Uani 1 1 d U . .
H19A H 0.3890 1.0000 0.0029 0.057 Uiso 1 1 calc R . .
C20 C 0.37495(10) 1.1939(6) -0.0434(3) 0.0465(9) Uani 1 1 d U . .
C21 C 0.35158(10) 1.2834(6) -0.0620(3) 0.0491(10) Uani 1 1 d U . .
H21A H 0.3522 1.3743 -0.0849 0.059 Uiso 1 1 calc R . .
C22 C 0.32754(11) 1.2336(6) -0.0455(3) 0.0481(10) Uani 1 1 d U . .
H22A H 0.3120 1.2917 -0.0584 0.058 Uiso 1 1 calc R . .
C23 C 0.42574(10) 1.2230(6) -0.0153(3) 0.0482(10) Uani 1 1 d U . .
C24 C 0.43412(11) 1.1886(7) 0.0620(3) 0.0527(10) Uani 1 1 d U . .
H24A H 0.4215 1.1661 0.0905 0.063 Uiso 1 1 calc R . .
C25 C 0.46195(11) 1.1884(7) 0.0962(3) 0.0531(10) Uani 1 1 d U . .
H25A H 0.4678 1.1680 0.1488 0.064 Uiso 1 1 calc R . .
C26 C 0.48178(11) 1.2178(7) 0.0550(3) 0.0518(11) Uani 1 1 d U . .
C27 C 0.47253(11) 1.2525(6) -0.0216(3) 0.0514(10) Uani 1 1 d U . .
H27A H 0.4851 1.2754 -0.0499 0.062 Uiso 1 1 calc R . .
C28 C 0.44486(11) 1.2547(6) -0.0586(3) 0.0496(10) Uani 1 1 d U . .
C29 C 0.42923(11) 1.2843(6) -0.1374(3) 0.0500(10) Uani 1 1 d U . .
C30 C 0.40177(11) 1.2725(6) -0.1381(3) 0.0484(10) Uani 1 1 d U . .
C31 C 0.38171(12) 1.2918(7) -0.2062(3) 0.0549(10) Uani 1 1 d U . .
H31A H 0.3633 1.2883 -0.2063 0.066 Uiso 1 1 calc R . .
C32 C 0.38974(12) 1.3166(7) -0.2740(3) 0.0539(11) Uani 1 1 d U . .
H32A H 0.3764 1.3273 -0.3201 0.065 Uiso 1 1 calc R . .
C33 C 0.41760(11) 1.3262(7) -0.2753(3) 0.0532(11) Uani 1 1 d U . .
C34 C 0.43712(11) 1.3101(7) -0.2068(3) 0.0515(10) Uani 1 1 d U . .
H34A H 0.4555 1.3162 -0.2062 0.062 Uiso 1 1 calc R . .
C35 C 0.18373(11) 0.8148(6) 0.0840(3) 0.0471(8) Uani 1 1 d U . .
C36 C 0.16418(11) 0.7847(7) 0.1071(3) 0.0523(10) Uani 1 1 d DU . .
C37 C 0.14225(11) 0.7472(6) 0.1428(3) 0.0521(11) Uani 1 1 d DU . .
C38 C 0.12034(12) 0.8407(7) 0.1399(4) 0.0595(12) Uani 1 1 d U . .
H38A H 0.1188 0.9249 0.1099 0.071 Uiso 1 1 calc R . .
C39 C 0.10085(13) 0.8124(8) 0.1799(4) 0.0682(14) Uani 1 1 d U . .
H39A H 0.0866 0.8780 0.1775 0.082 Uiso 1 1 calc R . .
C40 C 0.10239(14) 0.6898(8) 0.2224(4) 0.0708(14) Uani 1 1 d U . .
H40A H 0.0891 0.6711 0.2492 0.085 Uiso 1 1 calc R . .
C41 C 0.12315(15) 0.5925(8) 0.2266(4) 0.0712(14) Uani 1 1 d U . .
H41A H 0.1240 0.5083 0.2563 0.085 Uiso 1 1 calc R . .
C42 C 0.14308(14) 0.6190(7) 0.1864(4) 0.0614(12) Uani 1 1 d U . .
H42A H 0.1570 0.5513 0.1885 0.074 Uiso 1 1 calc R . .
C43 C 0.51243(11) 1.2149(7) 0.0982(3) 0.0584(12) Uani 1 1 d U . .
C44 C 0.51872(15) 1.3441(8) 0.1515(5) 0.088(2) Uani 1 1 d U . .
H44A H 0.5150 1.4326 0.1219 0.132 Uiso 1 1 calc R . .
H44B H 0.5376 1.3419 0.1789 0.132 Uiso 1 1 calc R . .
H44C H 0.5076 1.3406 0.1879 0.132 Uiso 1 1 calc R . .
C45 C 0.53115(14) 1.2042(11) 0.0440(4) 0.0925(19) Uani 1 1 d U . .
H45A H 0.5283 1.2870 0.0099 0.139 Uiso 1 1 calc R . .
H45B H 0.5272 1.1160 0.0142 0.139 Uiso 1 1 calc R . .
H45C H 0.5498 1.2028 0.0736 0.139 Uiso 1 1 calc R . .
C46 C 0.51894(16) 1.0777(9) 0.1502(5) 0.095(2) Uani 1 1 d U . .
H46A H 0.5155 0.9915 0.1186 0.142 Uiso 1 1 calc R . .
H46B H 0.5076 1.0767 0.1861 0.142 Uiso 1 1 calc R . .
H46C H 0.5378 1.0796 0.1782 0.142 Uiso 1 1 calc R . .
C47 C 0.42539(13) 1.3509(8) -0.3522(4) 0.0687(12) Uani 1 1 d U . .
C48 C 0.45223(16) 1.4158(9) -0.3453(4) 0.0890(19) Uani 1 1 d U . .
H48A H 0.4659 1.3566 -0.3119 0.133 Uiso 1 1 calc R . .
H48B H 0.4526 1.5124 -0.3240 0.133 Uiso 1 1 calc R . .
H48C H 0.4559 1.4213 -0.3956 0.133 Uiso 1 1 calc R . .
C49 C 0.42558(17) 1.2021(10) -0.3907(5) 0.1025(18) Uani 1 1 d U . .
H49A H 0.4387 1.1397 -0.3574 0.154 Uiso 1 1 calc R . .
H49B H 0.4304 1.2141 -0.4390 0.154 Uiso 1 1 calc R . .
H49C H 0.4078 1.1589 -0.3997 0.154 Uiso 1 1 calc R . .
C50 C 0.40481(18) 1.4360(12) -0.4083(5) 0.120(2) Uani 1 1 d U . .
H50A H 0.4106 1.4474 -0.4553 0.180 Uiso 1 1 calc R . .
H50B H 0.4028 1.5305 -0.3870 0.180 Uiso 1 1 calc R . .
H50C H 0.3877 1.3854 -0.4191 0.180 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C35 1.986(5) . ?
Pt1 N1 1.991(4) . ?
Pt1 C1 2.016(5) . ?
Pt1 N2 2.111(4) . ?
N2 C16 1.342(6) . ?
N2 C12 1.379(7) . ?
N1 C11 1.339(6) . ?
N1 C7 1.374(6) . ?
N3 C23 1.406(6) . ?
N3 C30 1.408(6) . ?
N3 C20 1.422(6) . ?
C1 C2 1.389(7) . ?
C1 C6 1.430(7) . ?
C2 C3 1.351(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.396(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.472(7) . ?
C7 C8 1.374(7) . ?
C8 C9 1.407(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.414(7) . ?
C9 C17 1.486(7) . ?
C10 C11 1.376(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.503(7) . ?
C12 C13 1.375(8) . ?
C13 C14 1.385(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.381(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.398(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C22 1.390(7) . ?
C17 C18 1.397(7) . ?
C18 C19 1.380(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.409(7) . ?
C21 C22 1.397(7) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.375(7) . ?
C23 C28 1.408(7) . ?
C24 C25 1.389(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.407(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.367(7) . ?
C26 C43 1.552(7) . ?
C27 C28 1.392(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.457(7) . ?
C29 C30 1.390(7) . ?
C29 C34 1.411(7) . ?
C30 C31 1.387(7) . ?
C31 C32 1.386(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.418(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.375(7) . ?
C33 C47 1.536(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.194(7) . ?
C36 C37 1.450(7) . ?
C37 C38 1.390(8) . ?
C37 C42 1.402(8) . ?
C38 C39 1.377(8) . ?
C38 H38A 0.9300 . ?
C39 C40 1.345(9) . ?
C39 H39A 0.9300 . ?
C40 C41 1.365(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.395(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.501(8) . ?
C43 C45 1.514(8) . ?
C43 C46 1.547(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.459(9) . ?
C47 C50 1.475(10) . ?
C47 C49 1.525(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

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
C35 Pt1 N1 175.76(18) . . ?
C35 Pt1 C1 97.0(2) . . ?
N1 Pt1 C1 81.69(18) . . ?
C35 Pt1 N2 102.6(2) . . ?
N1 Pt1 N2 78.84(17) . . ?
C1 Pt1 N2 160.40(18) . . ?
C16 N2 C12 118.2(5) . . ?
C16 N2 Pt1 128.7(4) . . ?
C12 N2 Pt1 113.1(3) . . ?
C11 N1 C7 121.9(4) . . ?
C11 N1 Pt1 120.2(3) . . ?
C7 N1 Pt1 118.0(3) . . ?
C23 N3 C30 107.7(4) . . ?
C23 N3 C20 124.9(4) . . ?
C30 N3 C20 125.8(4) . . ?
C2 C1 C6 116.8(5) . . ?
C2 C1 Pt1 131.2(4) . . ?
C6 C1 Pt1 112.0(4) . . ?
C3 C2 C1 122.4(6) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C2 C3 C4 121.2(6) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 C7 123.2(5) . . ?
C1 C6 C7 116.8(5) . . ?
N1 C7 C8 118.8(5) . . ?
N1 C7 C6 111.6(4) . . ?
C8 C7 C6 129.6(5) . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C8 C9 C10 117.7(5) . . ?
C8 C9 C17 122.1(5) . . ?
C10 C9 C17 120.3(5) . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
N1 C11 C10 121.1(5) . . ?
N1 C11 C12 112.8(4) . . ?
C10 C11 C12 126.1(5) . . ?
C13 C12 N2 122.0(5) . . ?
C13 C12 C11 122.9(5) . . ?
N2 C12 C11 115.1(5) . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
N2 C16 C15 122.1(5) . . ?
N2 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C22 C17 C18 118.2(5) . . ?
C22 C17 C9 121.3(5) . . ?
C18 C17 C9 120.5(5) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C19 C20 C21 119.5(5) . . ?
C19 C20 N3 120.5(5) . . ?
C21 C20 N3 120.0(5) . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C17 C22 C21 121.6(5) . . ?
C17 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C24 C23 N3 130.0(5) . . ?
C24 C23 C28 120.9(5) . . ?
N3 C23 C28 109.0(5) . . ?
C23 C24 C25 117.9(5) . . ?
C23 C24 H24A 121.0 . . ?
C25 C24 H24A 121.0 . . ?
C24 C25 C26 123.1(5) . . ?
C24 C25 H25A 118.4 . . ?
C26 C25 H25A 118.4 . . ?
C27 C26 C25 117.0(5) . . ?
C27 C26 C43 123.6(5) . . ?
C25 C26 C43 119.4(5) . . ?
C26 C27 C28 122.1(5) . . ?
C26 C27 H27A 118.9 . . ?
C28 C27 H27A 118.9 . . ?
C27 C28 C23 118.9(5) . . ?
C27 C28 C29 134.5(5) . . ?
C23 C28 C29 106.5(5) . . ?
C30 C29 C34 120.2(5) . . ?
C30 C29 C28 107.3(5) . . ?
C34 C29 C28 132.3(5) . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 N3 129.8(5) . . ?
C29 C30 N3 109.4(5) . . ?
C32 C31 C30 118.4(5) . . ?
C32 C31 H31A 120.8 . . ?
C30 C31 H31A 120.8 . . ?
C31 C32 C33 122.1(5) . . ?
C31 C32 H32A 119.0 . . ?
C33 C32 H32A 119.0 . . ?
C34 C33 C32 118.5(5) . . ?
C34 C33 C47 121.5(5) . . ?
C32 C33 C47 120.0(5) . . ?
C33 C34 C29 120.0(5) . . ?
C33 C34 H34A 120.0 . . ?
C29 C34 H34A 120.0 . . ?
C36 C35 Pt1 174.4(5) . . ?
C35 C36 C37 174.3(6) . . ?
C38 C37 C42 116.7(5) . . ?
C38 C37 C36 121.8(6) . . ?
C42 C37 C36 121.4(6) . . ?
C39 C38 C37 122.1(6) . . ?
C39 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C40 C39 C38 120.0(7) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 C41 120.7(7) . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C40 C41 C42 120.2(7) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C37 120.2(6) . . ?
C41 C42 H42A 119.9 . . ?
C37 C42 H42A 119.9 . . ?
C44 C43 C45 112.8(6) . . ?
C44 C43 C46 106.2(6) . . ?
C45 C43 C46 104.8(6) . . ?
C44 C43 C26 109.3(5) . . ?
C45 C43 C26 112.9(5) . . ?
C46 C43 C26 110.5(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C50 109.2(7) . . ?
C48 C47 C49 107.0(6) . . ?
C50 C47 C49 104.4(6) . . ?
C48 C47 C33 115.1(6) . . ?
C50 C47 C33 112.9(6) . . ?
C49 C47 C33 107.6(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.184
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 991877'
_audit_update_record             
;
2014-03-15 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H52 N6 Pt'
_chemical_formula_weight         1112.22

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   9.7741(19)
_cell_length_b                   44.237(8)
_cell_length_c                   11.821(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.749(4)
_cell_angle_gamma                90.00
_cell_volume                     5037.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4717
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.17

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5494
_exptl_absorpt_correction_T_max  0.7272
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25767
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8864
_reflns_number_gt                6567
_reflns_threshold_expression     >2sigma(I)

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


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0508P)²+14.5477P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8864
_refine_ls_number_parameters     649
_refine_ls_number_restraints     4149
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.32655(3) 1.017800(5) 1.10033(2) 0.04171(10) Uani 1 1 d U . .
C1 C 0.2148(7) 0.99689(14) 1.2030(6) 0.0438(9) Uani 1 1 d U . .
C2 C 0.2103(7) 1.00120(14) 1.3186(6) 0.0464(10) Uani 1 1 d U . .
H2A H 0.2706 1.0150 1.3604 0.056 Uiso 1 1 calc R . .
C3 C 0.1188(7) 0.98561(14) 1.3721(6) 0.0494(11) Uani 1 1 d U . .
H3A H 0.1166 0.9895 1.4491 0.059 Uiso 1 1 calc R . .
C4 C 0.0305(7) 0.96447(14) 1.3159(6) 0.0472(11) Uani 1 1 d U . .
H4A H -0.0303 0.9540 1.3542 0.057 Uiso 1 1 calc R . .
C5 C 0.0334(7) 0.95886(14) 1.1993(6) 0.0459(10) Uani 1 1 d U . .
H5A H -0.0248 0.9443 1.1598 0.055 Uiso 1 1 calc R . .
C6 C 0.1231(7) 0.97509(13) 1.1436(5) 0.0410(9) Uani 1 1 d U . .
C7 C 0.1268(7) 0.97156(14) 1.0218(5) 0.0429(9) Uani 1 1 d U . .
C8 C 0.0561(7) 0.95176(14) 0.9428(5) 0.0426(9) Uani 1 1 d U . .
H8A H -0.0057 0.9380 0.9660 0.051 Uiso 1 1 calc R . .
C9 C 0.0759(6) 0.95195(13) 0.8284(5) 0.0417(9) Uani 1 1 d U . .
C10 C 0.1684(7) 0.97274(14) 0.7962(6) 0.0434(9) Uani 1 1 d U . .
H10A H 0.1838 0.9734 0.7208 0.052 Uiso 1 1 calc R . .
C11 C 0.2371(7) 0.99238(14) 0.8763(6) 0.0436(9) Uani 1 1 d U . .
C12 C 0.3360(7) 1.01658(14) 0.8551(6) 0.0450(9) Uani 1 1 d U . .
C13 C 0.3622(7) 1.02418(14) 0.7478(6) 0.0494(10) Uani 1 1 d U . .
H13A H 0.3205 1.0137 0.6828 0.059 Uiso 1 1 calc R . .
C14 C 0.4523(7) 1.04781(15) 0.7396(6) 0.0545(11) Uani 1 1 d U . .
H14A H 0.4691 1.0539 0.6679 0.065 Uiso 1 1 calc R . .
C15 C 0.5154(7) 1.06190(15) 0.8336(6) 0.0545(11) Uani 1 1 d U . .
H15A H 0.5780 1.0774 0.8276 0.065 Uiso 1 1 calc R . .
C16 C 0.4881(7) 1.05360(15) 0.9397(6) 0.0507(10) Uani 1 1 d U . .
H16A H 0.5328 1.0636 1.0048 0.061 Uiso 1 1 calc R . .
C17 C 0.0000(7) 0.93052(14) 0.7457(5) 0.0416(9) Uani 1 1 d U . .
C18 C -0.1350(7) 0.92172(13) 0.7552(5) 0.0424(9) Uani 1 1 d U . .
H18A H -0.1768 0.9299 0.8133 0.051 Uiso 1 1 calc R . .
C19 C -0.2071(7) 0.90132(13) 0.6807(5) 0.0422(9) Uani 1 1 d U . .
H19A H -0.2970 0.8959 0.6883 0.051 Uiso 1 1 calc R . .
C20 C -0.1460(7) 0.88882(14) 0.5941(5) 0.0411(9) Uani 1 1 d U . .
C21 C -0.0140(7) 0.89757(14) 0.5815(5) 0.0428(9) Uani 1 1 d U . .
H21A H 0.0273 0.8894 0.5231 0.051 Uiso 1 1 calc R . .
C22 C 0.0569(7) 0.91857(14) 0.6565(5) 0.0438(9) Uani 1 1 d U . .
H22A H 0.1449 0.9248 0.6463 0.053 Uiso 1 1 calc R . .
C23 C -0.3042(7) 0.84416(14) 0.5474(5) 0.0430(9) Uani 1 1 d U . .
C24 C -0.3194(7) 0.83318(14) 0.6548(5) 0.0442(10) Uani 1 1 d U . .
H24A H -0.2710 0.8417 0.7218 0.053 Uiso 1 1 calc R . .
C25 C -0.4088(7) 0.80926(14) 0.6582(5) 0.0444(10) Uani 1 1 d U . .
H25A H -0.4213 0.8021 0.7297 0.053 Uiso 1 1 calc R . .
C26 C -0.4812(7) 0.79525(14) 0.5616(5) 0.0434(10) Uani 1 1 d U . .
C27 C -0.4623(7) 0.80617(14) 0.4559(5) 0.0436(10) Uani 1 1 d U . .
H27A H -0.5089 0.7971 0.3893 0.052 Uiso 1 1 calc R . .
C28 C -0.3747(7) 0.83046(14) 0.4478(5) 0.0424(9) Uani 1 1 d U . .
C29 C -0.3313(7) 0.84565(14) 0.3525(5) 0.0426(9) Uani 1 1 d U . .
C30 C -0.2383(7) 0.86816(14) 0.3977(5) 0.0434(9) Uani 1 1 d U . .
C31 C -0.1755(7) 0.88722(14) 0.3278(5) 0.0480(10) Uani 1 1 d U . .
H31A H -0.1149 0.9025 0.3582 0.058 Uiso 1 1 calc R . .
C32 C -0.2081(7) 0.88227(14) 0.2113(5) 0.0475(10) Uani 1 1 d U . .
H32A H -0.1674 0.8947 0.1629 0.057 Uiso 1 1 calc R . .
C33 C -0.2976(7) 0.85989(14) 0.1622(5) 0.0450(10) Uani 1 1 d U . .
C34 C -0.3594(7) 0.84155(14) 0.2345(5) 0.0447(10) Uani 1 1 d U . .
H34A H -0.4202 0.8264 0.2035 0.054 Uiso 1 1 calc R . .
C35 C 0.4390(7) 1.04294(14) 1.2172(6) 0.0456(9) Uani 1 1 d U . .
C36 C 0.5049(7) 1.05796(14) 1.2900(6) 0.0467(9) Uani 1 1 d U . .
C37 C 0.5733(7) 1.07797(14) 1.3788(6) 0.0435(10) Uani 1 1 d U . .
C38 C 0.5875(7) 1.10847(14) 1.3573(6) 0.0481(10) Uani 1 1 d U . .
H38A H 0.5526 1.1162 1.2849 0.058 Uiso 1 1 calc R . .
C39 C 0.6523(7) 1.12746(15) 1.4410(6) 0.0473(10) Uani 1 1 d U . .
H39A H 0.6604 1.1478 1.4242 0.057 Uiso 1 1 calc R . .
C40 C 0.7058(7) 1.11724(15) 1.5495(6) 0.0463(10) Uani 1 1 d U . .
C41 C 0.6914(7) 1.08648(15) 1.5711(6) 0.0488(10) Uani 1 1 d U . .
H41A H 0.7259 1.0787 1.6435 0.059 Uiso 1 1 calc R . .
C42 C 0.6271(7) 1.06758(15) 1.4870(6) 0.0478(10) Uani 1 1 d U . .
H42A H 0.6195 1.0471 1.5033 0.057 Uiso 1 1 calc R . .
C43 C 0.7803(7) 1.13824(15) 1.6365(6) 0.0485(9) Uani 1 1 d U . .
C44 C 0.7745(7) 1.13591(15) 1.7515(6) 0.0503(10) Uani 1 1 d U . .
H44A H 0.7247 1.1203 1.7783 0.060 Uiso 1 1 calc R . .
C45 C 0.8431(7) 1.15691(15) 1.8271(6) 0.0502(10) Uani 1 1 d U . .
C46 C 0.9280(7) 1.18097(15) 1.6827(6) 0.0493(10) Uani 1 1 d U . .
C47 C 0.8613(7) 1.16090(15) 1.6027(6) 0.0494(10) Uani 1 1 d U . .
H47A H 0.8709 1.1627 1.5260 0.059 Uiso 1 1 calc R . .
C48 C 0.8403(7) 1.15517(16) 1.9531(6) 0.0515(10) Uani 1 1 d U . .
C49 C 0.8777(8) 1.17969(16) 2.0224(6) 0.0561(11) Uani 1 1 d U . .
H49A H 0.9032 1.1979 1.9926 0.067 Uiso 1 1 calc R . .
C50 C 0.8761(8) 1.17626(17) 2.1392(6) 0.0604(12) Uani 1 1 d U . .
H50A H 0.9010 1.1922 2.1896 0.073 Uiso 1 1 calc R . .
C51 C 0.8384(8) 1.14969(17) 2.1780(6) 0.0618(13) Uani 1 1 d U . .
H51A H 0.8388 1.1470 2.2561 0.074 Uiso 1 1 calc R . .
C52 C 0.7994(8) 1.12651(17) 2.1043(6) 0.0594(12) Uani 1 1 d U . .
H52A H 0.7703 1.1085 2.1332 0.071 Uiso 1 1 calc R . .
C53 C 1.0141(7) 1.20572(15) 1.6479(6) 0.0502(10) Uani 1 1 d U . .
C54 C 1.0566(8) 1.22952(15) 1.7192(6) 0.0572(11) Uani 1 1 d U . .
H54A H 1.0334 1.2305 1.7922 0.069 Uiso 1 1 calc R . .
C55 C 1.1352(8) 1.25213(17) 1.6795(7) 0.0614(12) Uani 1 1 d U . .
H55A H 1.1645 1.2687 1.7258 0.074 Uiso 1 1 calc R . .
C56 C 1.1687(8) 1.25002(17) 1.5750(6) 0.0607(13) Uani 1 1 d U . .
H56A H 1.2220 1.2649 1.5476 0.073 Uiso 1 1 calc R . .
C57 C 1.1227(8) 1.22556(16) 1.5094(6) 0.0572(12) Uani 1 1 d U . .
H57A H 1.1471 1.2241 1.4369 0.069 Uiso 1 1 calc R . .
C58 C -0.5794(7) 0.76878(14) 0.5754(6) 0.0478(12) Uani 1 1 d U . .
C59 C -0.4981(8) 0.74364(16) 0.6476(7) 0.0643(17) Uani 1 1 d U . .
H59A H -0.4259 0.7363 0.6090 0.096 Uiso 1 1 calc R . .
H59B H -0.5600 0.7274 0.6576 0.096 Uiso 1 1 calc R . .
H59C H -0.4578 0.7516 0.7213 0.096 Uiso 1 1 calc R . .
C60 C -0.6954(8) 0.77934(17) 0.6390(7) 0.0651(17) Uani 1 1 d U . .
H60A H -0.7489 0.7949 0.5953 0.098 Uiso 1 1 calc R . .
H60B H -0.6552 0.7872 0.7129 0.098 Uiso 1 1 calc R . .
H60C H -0.7546 0.7626 0.6487 0.098 Uiso 1 1 calc R . .
C61 C -0.6457(9) 0.75559(17) 0.4618(6) 0.0700(18) Uani 1 1 d U . .
H61A H -0.5747 0.7485 0.4212 0.105 Uiso 1 1 calc R . .
H61B H -0.7002 0.7708 0.4171 0.105 Uiso 1 1 calc R . .
H61C H -0.7044 0.7390 0.4747 0.105 Uiso 1 1 calc R . .
C62 C -0.3202(8) 0.85419(15) 0.0335(5) 0.0513(11) Uani 1 1 d U . .
C63 C -0.2560(10) 0.82557(19) 0.0101(7) 0.082(2) Uani 1 1 d U . .
H63A H -0.2706 0.8221 -0.0713 0.122 Uiso 1 1 calc R . .
H63B H -0.2970 0.8094 0.0470 0.122 Uiso 1 1 calc R . .
H63C H -0.1582 0.8264 0.0390 0.122 Uiso 1 1 calc R . .
C64 C -0.4681(9) 0.85482(19) -0.0128(7) 0.0795(16) Uani 1 1 d U . .
H64A H -0.4817 0.8513 -0.0941 0.119 Uiso 1 1 calc R . .
H64B H -0.5055 0.8742 0.0019 0.119 Uiso 1 1 calc R . .
H64C H -0.5146 0.8394 0.0232 0.119 Uiso 1 1 calc R . .
C65 C -0.2592(11) 0.8785(2) -0.0306(7) 0.088(2) Uani 1 1 d U . .
H65A H -0.2760 0.8738 -0.1111 0.131 Uiso 1 1 calc R . .
H65B H -0.1610 0.8797 -0.0037 0.131 Uiso 1 1 calc R . .
H65C H -0.3015 0.8975 -0.0181 0.131 Uiso 1 1 calc R . .
N1 N 0.2155(5) 0.99119(11) 0.9849(4) 0.0412(8) Uani 1 1 d U . .
N2 N 0.3983(5) 1.03138(12) 0.9508(5) 0.0459(9) Uani 1 1 d U . .
N3 N -0.2211(6) 0.86755(11) 0.5177(4) 0.0433(8) Uani 1 1 d U . .
N4 N 0.8011(6) 1.12863(13) 1.9914(5) 0.0558(10) Uani 1 1 d U . .
N5 N 0.9167(6) 1.17974(12) 1.7937(5) 0.0510(9) Uani 1 1 d U . .
N6 N 1.0441(6) 1.20340(12) 1.5432(5) 0.0529(10) Uani 1 1 d 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 C35 1.960(7) . ?
Pt1 N1 1.981(5) . ?
Pt1 C1 1.993(6) . ?
Pt1 N2 2.096(5) . ?
C1 C2 1.388(9) . ?
C1 C6 1.418(9) . ?
C2 C3 1.367(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.366(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.405(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.455(9) . ?
C7 N1 1.351(8) . ?
C7 C8 1.378(8) . ?
C8 C9 1.398(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.387(8) . ?
C9 C17 1.469(8) . ?
C10 C11 1.373(9) . ?
C10 H10A 0.9300 . ?
C11 N1 1.336(8) . ?
C11 C12 1.492(9) . ?
C12 N2 1.359(8) . ?
C12 C13 1.378(9) . ?
C13 C14 1.381(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.331(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.375(9) . ?
C15 H15A 0.9300 . ?
C16 N2 1.339(8) . ?
C16 H16A 0.9300 . ?
C17 C22 1.379(8) . ?
C17 C18 1.398(8) . ?
C18 C19 1.370(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.385(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.379(8) . ?
C20 N3 1.420(7) . ?
C21 C22 1.385(8) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.390(8) . ?
C23 N3 1.396(8) . ?
C23 C28 1.398(9) . ?
C24 C25 1.378(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.384(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.381(8) . ?
C26 C58 1.540(9) . ?
C27 C28 1.387(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.436(8) . ?
C29 C34 1.388(8) . ?
C29 C30 1.392(9) . ?
C30 C31 1.394(8) . ?
C30 N3 1.399(8) . ?
C31 C32 1.377(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.383(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.388(8) . ?
C33 C62 1.520(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.187(8) . ?
C36 C37 1.447(9) . ?
C37 C42 1.376(9) . ?
C37 C38 1.384(9) . ?
C38 C39 1.369(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.376(9) . ?
C39 H39A 0.9300 . ?
C40 C41 1.396(9) . ?
C40 C43 1.482(9) . ?
C41 C42 1.368(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.375(9) . ?
C43 C47 1.378(9) . ?
C44 C45 1.381(9) . ?
C44 H44A 0.9300 . ?
C45 N5 1.337(8) . ?
C45 C48 1.497(9) . ?
C46 N5 1.337(8) . ?
C46 C47 1.378(9) . ?
C46 C53 1.480(9) . ?
C47 H47A 0.9300 . ?
C48 N4 1.337(8) . ?
C48 C49 1.371(9) . ?
C49 C50 1.392(9) . ?
C49 H49A 0.9300 . ?
C50 C51 1.336(10) . ?
C50 H50A 0.9300 . ?
C51 C52 1.358(10) . ?
C51 H51A 0.9300 . ?
C52 N4 1.341(8) . ?
C52 H52A 0.9300 . ?
C53 N6 1.323(8) . ?
C53 C54 1.368(9) . ?
C54 C55 1.391(9) . ?
C54 H54A 0.9300 . ?
C55 C56 1.334(10) . ?
C55 H55A 0.9300 . ?
C56 C57 1.362(10) . ?
C56 H56A 0.9300 . ?
C57 N6 1.347(8) . ?
C57 H57A 0.9300 . ?
C58 C61 1.506(9) . ?
C58 C60 1.536(10) . ?
C58 C59 1.538(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C64 1.457(11) . ?
C62 C63 1.460(10) . ?
C62 C65 1.496(10) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?

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
C35 Pt1 N1 178.1(2) . . ?
C35 Pt1 C1 97.7(3) . . ?
N1 Pt1 C1 81.4(2) . . ?
C35 Pt1 N2 101.8(2) . . ?
N1 Pt1 N2 79.2(2) . . ?
C1 Pt1 N2 160.5(2) . . ?
C2 C1 C6 117.2(6) . . ?
C2 C1 Pt1 130.4(5) . . ?
C6 C1 Pt1 112.3(4) . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C4 C3 C2 121.9(6) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 C7 122.6(6) . . ?
C1 C6 C7 116.3(6) . . ?
N1 C7 C8 117.7(6) . . ?
N1 C7 C6 112.1(5) . . ?
C8 C7 C6 130.2(6) . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C10 C9 C8 118.2(6) . . ?
C10 C9 C17 121.6(6) . . ?
C8 C9 C17 120.2(5) . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
N1 C11 C10 119.9(6) . . ?
N1 C11 C12 113.7(5) . . ?
C10 C11 C12 126.4(6) . . ?
N2 C12 C13 121.5(6) . . ?
N2 C12 C11 114.7(6) . . ?
C13 C12 C11 123.8(6) . . ?
C12 C13 C14 118.0(7) . . ?
C12 C13 H13A 121.0 . . ?
C14 C13 H13A 121.0 . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 120.2(7) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
N2 C16 C15 121.2(6) . . ?
N2 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C22 C17 C18 117.6(6) . . ?
C22 C17 C9 122.2(6) . . ?
C18 C17 C9 120.2(5) . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C21 C20 C19 119.7(6) . . ?
C21 C20 N3 120.7(5) . . ?
C19 C20 N3 119.6(5) . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C17 C22 C21 121.6(6) . . ?
C17 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C24 C23 N3 130.2(6) . . ?
C24 C23 C28 120.3(6) . . ?
N3 C23 C28 109.5(5) . . ?
C25 C24 C23 117.5(6) . . ?
C25 C24 H24A 121.3 . . ?
C23 C24 H24A 121.3 . . ?
C24 C25 C26 123.9(6) . . ?
C24 C25 H25A 118.0 . . ?
C26 C25 H25A 118.0 . . ?
C27 C26 C25 117.5(6) . . ?
C27 C26 C58 122.9(6) . . ?
C25 C26 C58 119.6(5) . . ?
C26 C27 C28 120.8(6) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C27 C28 C23 120.0(6) . . ?
C27 C28 C29 133.2(6) . . ?
C23 C28 C29 106.8(5) . . ?
C34 C29 C30 119.0(6) . . ?
C34 C29 C28 133.9(6) . . ?
C30 C29 C28 107.1(5) . . ?
C29 C30 C31 121.9(6) . . ?
C29 C30 N3 109.5(5) . . ?
C31 C30 N3 128.6(6) . . ?
C32 C31 C30 116.5(6) . . ?
C32 C31 H31A 121.7 . . ?
C30 C31 H31A 121.7 . . ?
C31 C32 C33 123.8(6) . . ?
C31 C32 H32A 118.1 . . ?
C33 C32 H32A 118.1 . . ?
C32 C33 C34 118.1(6) . . ?
C32 C33 C62 120.9(6) . . ?
C34 C33 C62 120.9(6) . . ?
C29 C34 C33 120.6(6) . . ?
C29 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C36 C35 Pt1 178.3(6) . . ?
C35 C36 C37 174.5(7) . . ?
C42 C37 C38 117.5(6) . . ?
C42 C37 C36 121.8(6) . . ?
C38 C37 C36 120.8(6) . . ?
C39 C38 C37 120.9(7) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C38 C39 C40 121.9(6) . . ?
C38 C39 H39A 119.1 . . ?
C40 C39 H39A 119.1 . . ?
C39 C40 C41 117.1(6) . . ?
C39 C40 C43 120.3(6) . . ?
C41 C40 C43 122.5(6) . . ?
C42 C41 C40 120.7(7) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C41 C42 C37 121.9(6) . . ?
C41 C42 H42A 119.1 . . ?
C37 C42 H42A 119.1 . . ?
C44 C43 C47 117.6(6) . . ?
C44 C43 C40 122.8(6) . . ?
C47 C43 C40 119.6(6) . . ?
C43 C44 C45 119.5(6) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
N5 C45 C44 123.0(6) . . ?
N5 C45 C48 115.7(6) . . ?
C44 C45 C48 121.3(6) . . ?
N5 C46 C47 122.6(6) . . ?
N5 C46 C53 116.6(6) . . ?
C47 C46 C53 120.7(6) . . ?
C43 C47 C46 119.9(6) . . ?
C43 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
N4 C48 C49 123.7(6) . . ?
N4 C48 C45 115.9(6) . . ?
C49 C48 C45 120.4(6) . . ?
C48 C49 C50 117.4(7) . . ?
C48 C49 H49A 121.3 . . ?
C50 C49 H49A 121.3 . . ?
C51 C50 C49 119.1(7) . . ?
C51 C50 H50A 120.5 . . ?
C49 C50 H50A 120.5 . . ?
C50 C51 C52 120.6(7) . . ?
C50 C51 H51A 119.7 . . ?
C52 C51 H51A 119.7 . . ?
N4 C52 C51 122.4(7) . . ?
N4 C52 H52A 118.8 . . ?
C51 C52 H52A 118.8 . . ?
N6 C53 C54 122.9(6) . . ?
N6 C53 C46 115.4(6) . . ?
C54 C53 C46 121.7(6) . . ?
C53 C54 C55 118.3(7) . . ?
C53 C54 H54A 120.9 . . ?
C55 C54 H54A 120.9 . . ?
C56 C55 C54 119.9(7) . . ?
C56 C55 H55A 120.1 . . ?
C54 C55 H55A 120.1 . . ?
C55 C56 C57 118.2(7) . . ?
C55 C56 H56A 120.9 . . ?
C57 C56 H56A 120.9 . . ?
N6 C57 C56 124.0(7) . . ?
N6 C57 H57A 118.0 . . ?
C56 C57 H57A 118.0 . . ?
C61 C58 C60 108.2(6) . . ?
C61 C58 C59 108.6(6) . . ?
C60 C58 C59 107.6(6) . . ?
C61 C58 C26 112.4(5) . . ?
C60 C58 C26 110.2(5) . . ?
C59 C58 C26 109.7(6) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C62 C63 112.1(7) . . ?
C64 C62 C65 104.5(7) . . ?
C63 C62 C65 107.8(7) . . ?
C64 C62 C33 109.9(6) . . ?
C63 C62 C33 109.9(6) . . ?
C65 C62 C33 112.6(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C11 N1 C7 123.4(5) . . ?
C11 N1 Pt1 118.8(4) . . ?
C7 N1 Pt1 117.8(4) . . ?
C16 N2 C12 118.7(6) . . ?
C16 N2 Pt1 127.7(5) . . ?
C12 N2 Pt1 113.4(4) . . ?
C23 N3 C30 107.1(5) . . ?
C23 N3 C20 126.2(5) . . ?
C30 N3 C20 126.3(5) . . ?
C48 N4 C52 116.8(6) . . ?
C46 N5 C45 117.3(6) . . ?
C53 N6 C57 116.7(6) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.113
