# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

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

data_NNN-Pt-OH2-OTf-HOTF-C6H5F
_database_code_depnum_ccdc_archive 'CCDC 1405023'
_audit_update_record             
;
2015-06-16 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C34 H36 N3 O Pt), 2(C H F3 O3 S), 2(C F3 O3 S), C6 H5 F'
_chemical_formula_sum            'C78 H79 F13 N6 O14 Pt2 S4'
_chemical_formula_weight         2089.89

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   23.069(4)
_cell_length_b                   14.583(2)
_cell_length_c                   26.542(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.276(2)
_cell_angle_gamma                90
_cell_volume                     8857(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             4152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    3.338
_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3052
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50853
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.188
_diffrn_reflns_theta_max         27.434
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10085
_reflns_number_gt                8512
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+26.3426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10085
_refine_ls_number_parameters     572
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
S1_1 S 0.37372(6) 1.02652(8) 0.34229(5) 0.0491(3) Uani 1 1 d D . . . .
O1_1 O 0.39461(17) 0.9839(3) 0.29964(13) 0.0623(9) Uani 1 1 d D . . . .
O2_1 O 0.38611(19) 1.1212(2) 0.35029(15) 0.0777(12) Uani 1 1 d D . . . .
O3_1 O 0.31420(16) 1.0013(3) 0.34753(19) 0.0838(15) Uani 1 1 d D . . . .
H3O_1 H 0.2942 1.0489 0.3499 0.126 Uiso 1 1 calc DR U . . .
C1_1 C 0.4160(4) 0.9703(5) 0.3961(2) 0.084(2) Uani 1 1 d D . . . .
F1_1 F 0.3989(2) 1.0008(4) 0.43919(14) 0.1211(16) Uani 1 1 d D . . . .
F2_1 F 0.4084(3) 0.8811(3) 0.39399(16) 0.144(2) Uani 1 1 d D . . . .
F3_1 F 0.4714(2) 0.9879(5) 0.39720(19) 0.150(2) Uani 1 1 d D . . . .
S1_2 S 0.1844(5) 1.0783(11) 0.3816(3) 0.0572(9) Uani 0.647(7) 1 d D . P A 3
O1_2 O 0.2480(5) 1.0997(10) 0.3941(4) 0.107(5) Uani 0.647(7) 1 d D . P A 3
O2_2 O 0.1516(11) 1.159(2) 0.3713(12) 0.112(3) Uani 0.647(7) 1 d D . P A 3
O3_2 O 0.1745(15) 1.004(2) 0.3474(8) 0.0705(17) Uani 0.647(7) 1 d D . P A 3
C1_2 C 0.1655(5) 1.0392(8) 0.4419(4) 0.081(3) Uani 0.647(7) 1 d D . P A 3
F1_2 F 0.1077(4) 1.0240(8) 0.4358(4) 0.145(4) Uani 0.647(7) 1 d D . P A 3
F2_2 F 0.1939(7) 0.9655(7) 0.4560(4) 0.159(5) Uani 0.647(7) 1 d D . P A 3
F3_2 F 0.1754(4) 1.1006(7) 0.4771(3) 0.125(3) Uani 0.647(7) 1 d D . P A 3
S1_3 S 0.1858(10) 1.085(2) 0.3738(6) 0.0572(9) Uani 0.353(7) 1 d D . P A 4
O1_3 O 0.2450(11) 1.117(2) 0.3667(8) 0.107(5) Uani 0.353(7) 1 d D . P A 4
O2_3 O 0.145(2) 1.157(4) 0.370(2) 0.112(3) Uani 0.353(7) 1 d D . P A 4
O3_3 O 0.170(3) 1.002(4) 0.3477(14) 0.0705(17) Uani 0.353(7) 1 d D . P A 4
C1_3 C 0.1957(8) 1.0562(12) 0.4408(6) 0.081(3) Uani 0.353(7) 1 d D . P A 4
F1_3 F 0.1463(11) 1.0133(18) 0.4486(9) 0.145(4) Uani 0.353(7) 1 d D . P A 4
F2_3 F 0.2387(10) 0.9970(14) 0.4496(7) 0.159(5) Uani 0.353(7) 1 d D . P A 4
F3_3 F 0.2057(8) 1.1321(13) 0.4661(6) 0.125(3) Uani 0.353(7) 1 d D . P A 4
C35 C 0.2637(2) 0.7854(4) 0.2066(2) 0.0697(15) Uani 1 1 d . . . . .
H35 H 0.2733 0.8102 0.1756 0.084 Uiso 0.5 1 calc R U P B 1
F1 F 0.2785(5) 0.8148(6) 0.1658(3) 0.130(4) Uani 0.5 1 d . . P C 2
C36 C 0.2517(2) 0.6928(4) 0.2088(2) 0.0671(14) Uani 1 1 d . . . . .
H36 H 0.2532 0.6546 0.1799 0.080 Uiso 1 1 calc R U . . .
C37 C 0.2623(2) 0.8426(3) 0.2467(2) 0.0572(12) Uani 1 1 d . . . . .
H37 H 0.2709 0.9060 0.2438 0.069 Uiso 1 1 calc R U . . .
C1 C 0.53921(15) 0.9461(2) 0.09166(13) 0.0272(7) Uani 1 1 d . . . . .
Pt1 Pt 0.43962(2) 0.96010(2) 0.15162(2) 0.02374(5) Uani 1 1 d . . . . .
O1 O 0.38200(11) 0.92352(18) 0.20289(10) 0.0314(5) Uani 1 1 d D . . . .
H1OA H 0.384(2) 0.947(3) 0.2319(10) 0.047 Uiso 1 1 d D U . . .
H1OB H 0.3705(19) 0.8710(16) 0.2036(16) 0.047 Uiso 1 1 d D U . . .
N1 N 0.49150(12) 0.9948(2) 0.10286(10) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.48824(12) 0.84730(19) 0.17121(11) 0.0268(6) Uani 1 1 d . . . . .
N3 N 0.38965(12) 1.0712(2) 0.13355(11) 0.0274(6) Uani 1 1 d . . . . .
C34 C 0.28604(19) 0.9797(3) 0.08664(16) 0.0436(10) Uani 1 1 d . . . . .
H34A H 0.2952 1.0194 0.0589 0.065 Uiso 1 1 calc R U . . .
H34B H 0.2475 0.9518 0.0774 0.065 Uiso 1 1 calc R U . . .
H34C H 0.3157 0.9315 0.0926 0.065 Uiso 1 1 calc R U . . .
C33 C 0.17995(18) 1.0994(4) 0.22755(18) 0.0518(11) Uani 1 1 d . . . . .
H33A H 0.1465 1.1120 0.2019 0.078 Uiso 1 1 calc R U . . .
H33B H 0.1839 1.1487 0.2528 0.078 Uiso 1 1 calc R U . . .
H33C H 0.1739 1.0410 0.2444 0.078 Uiso 1 1 calc R U . . .
C32 C 0.39160(17) 1.1780(3) 0.22411(16) 0.0399(9) Uani 1 1 d . . . . .
H32A H 0.4241 1.1341 0.2274 0.060 Uiso 1 1 calc R U . . .
H32B H 0.3861 1.2016 0.2577 0.060 Uiso 1 1 calc R U . . .
H32C H 0.4005 1.2289 0.2023 0.060 Uiso 1 1 calc R U . . .
C31 C 0.28562(16) 1.0362(2) 0.13438(15) 0.0325(8) Uani 1 1 d . . . . .
C30 C 0.23534(16) 1.0442(3) 0.15766(15) 0.0340(8) Uani 1 1 d . . . . .
H30 H 0.2005 1.0151 0.1427 0.041 Uiso 1 1 calc R U . . .
C29 C 0.23465(16) 1.0939(3) 0.20231(15) 0.0350(8) Uani 1 1 d . . . . .
C28 C 0.28565(16) 1.1367(2) 0.22326(15) 0.0347(8) Uani 1 1 d . . . . .
H28 H 0.2855 1.1710 0.2537 0.042 Uiso 1 1 calc R U . . .
C27 C 0.33704(15) 1.1311(2) 0.20107(14) 0.0314(7) Uani 1 1 d . . . . .
C26 C 0.33578(15) 1.0808(2) 0.15654(13) 0.0282(7) Uani 1 1 d . . . . .
C25 C 0.4164(3) 0.6893(4) 0.14263(18) 0.0668(15) Uani 1 1 d . . . . .
H25A H 0.4070 0.7447 0.1224 0.100 Uiso 1 1 calc R U . . .
H25B H 0.3822 0.6489 0.1398 0.100 Uiso 1 1 calc R U . . .
H25C H 0.4490 0.6572 0.1301 0.100 Uiso 1 1 calc R U . . .
C24 C 0.4014(2) 0.6374(4) 0.32804(19) 0.0612(14) Uani 1 1 d . . . . .
H24A H 0.3587 0.6381 0.3207 0.092 Uiso 1 1 calc R U . . .
H24B H 0.4133 0.6661 0.3611 0.092 Uiso 1 1 calc R U . . .
H24C H 0.4154 0.5739 0.3287 0.092 Uiso 1 1 calc R U . . .
C23 C 0.52433(17) 0.8981(3) 0.27539(15) 0.0405(9) Uani 1 1 d . . . . .
H23A H 0.5610 0.8910 0.2608 0.061 Uiso 1 1 calc R U . . .
H23B H 0.5327 0.9029 0.3124 0.061 Uiso 1 1 calc R U . . .
H23C H 0.5043 0.9539 0.2619 0.061 Uiso 1 1 calc R U . . .
C22 C 0.43340(18) 0.7156(3) 0.19778(15) 0.0394(9) Uani 1 1 d . . . . .
C21 C 0.41301(18) 0.6657(3) 0.23648(17) 0.0435(9) Uani 1 1 d . . . . .
H21 H 0.3887 0.6140 0.2282 0.052 Uiso 1 1 calc R U . . .
C20 C 0.42748(16) 0.6900(3) 0.28715(16) 0.0412(10) Uani 1 1 d . . . . .
C19 C 0.46420(16) 0.7641(3) 0.29906(14) 0.0374(9) Uani 1 1 d . . . . .
H19 H 0.4749 0.7797 0.3337 0.045 Uiso 1 1 calc R U . . .
C18 C 0.48597(15) 0.8165(3) 0.26177(14) 0.0311(7) Uani 1 1 d . . . . .
C17 C 0.46994(15) 0.7905(2) 0.21132(13) 0.0284(7) Uani 1 1 d . . . . .
C16 C 0.5059(2) 1.3112(3) -0.01807(17) 0.0503(11) Uani 1 1 d . . . . .
H16A H 0.4845 1.3015 -0.0520 0.075 Uiso 1 1 calc R U . . .
H16B H 0.5472 1.3223 -0.0210 0.075 Uiso 1 1 calc R U . . .
H16C H 0.4896 1.3643 -0.0022 0.075 Uiso 1 1 calc R U . . .
C15 C 0.39969(15) 1.1388(2) 0.10355(13) 0.0312(7) Uani 1 1 d . . . . .
H15 H 0.3726 1.1882 0.1005 0.037 Uiso 1 1 calc R U . . .
C14 C 0.53450(15) 1.0771(3) 0.04403(13) 0.0299(7) Uani 1 1 d . . . . .
C13 C 0.53908(17) 1.1534(3) 0.01344(13) 0.0346(8) Uani 1 1 d . . . . .
H13 H 0.5689 1.1558 -0.0082 0.042 Uiso 1 1 calc R U . . .
C12 C 0.50021(18) 1.2267(3) 0.01425(14) 0.0377(9) Uani 1 1 d . . . . .
C11 C 0.45531(18) 1.2214(3) 0.04419(14) 0.0375(8) Uani 1 1 d . . . . .
H11 H 0.4286 1.2711 0.0440 0.045 Uiso 1 1 calc R U . . .
C10 C 0.44799(15) 1.1444(2) 0.07507(13) 0.0303(7) Uani 1 1 d . . . . .
C9 C 0.48883(15) 1.0735(2) 0.07484(12) 0.0273(7) Uani 1 1 d . . . . .
C8 C 0.68873(18) 0.8230(3) 0.03776(18) 0.0489(11) Uani 1 1 d . . . . .
H8A H 0.6854 0.7564 0.0409 0.073 Uiso 1 1 calc R U . . .
H8B H 0.7247 0.8440 0.0581 0.073 Uiso 1 1 calc R U . . .
H8C H 0.6898 0.8393 0.0021 0.073 Uiso 1 1 calc R U . . .
C7 C 0.53350(15) 0.8177(2) 0.15142(13) 0.0292(7) Uani 1 1 d . . . . .
H7 H 0.5505 0.7615 0.1640 0.035 Uiso 1 1 calc R U . . .
C6 C 0.56755(15) 0.9931(3) 0.05471(13) 0.0297(7) Uani 1 1 d . . . . .
C5 C 0.61638(17) 0.9532(3) 0.03782(14) 0.0346(8) Uani 1 1 d . . . . .
H5 H 0.6359 0.9839 0.0133 0.042 Uiso 1 1 calc R U . . .
C4 C 0.63672(16) 0.8685(3) 0.05665(14) 0.0354(8) Uani 1 1 d . . . . .
C3 C 0.60927(15) 0.8247(3) 0.09371(14) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.6242 0.7677 0.1069 0.039 Uiso 1 1 calc R U . . .
C2 C 0.55970(14) 0.8629(2) 0.11226(12) 0.0278(7) 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
S1_1 O2_1 1.420(4) . ?
S1_1 O1_1 1.428(3) . ?
S1_1 O3_1 1.445(4) . ?
S1_1 C1_1 1.820(7) . ?
O3_1 H3O_1 0.8400 . ?
C1_1 F3_1 1.300(8) . ?
C1_1 F2_1 1.313(7) . ?
C1_1 F1_1 1.332(7) . ?
S1_2 O3_2 1.410(8) . ?
S1_2 O2_2 1.411(9) . ?
S1_2 O1_2 1.496(8) . ?
S1_2 C1_2 1.804(11) . ?
C1_2 F2_2 1.287(11) . ?
C1_2 F3_2 1.292(10) . ?
C1_2 F1_2 1.342(12) . ?
S1_3 O2_3 1.413(13) . ?
S1_3 O3_3 1.413(13) . ?
S1_3 O1_3 1.479(13) . ?
S1_3 C1_3 1.813(15) . ?
C1_3 F3_3 1.299(15) . ?
C1_3 F2_3 1.314(15) . ?
C1_3 F1_3 1.338(15) . ?
C35 F1 1.252(9) . ?
C35 C37 1.356(8) . ?
C35 C36 1.381(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.367(8) 7_565 ?
C36 H36 0.9500 . ?
C37 C36 1.367(8) 7_565 ?
C37 H37 0.9500 . ?
C1 N1 1.373(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.422(5) . ?
Pt1 N1 1.938(3) . ?
Pt1 N3 2.012(3) . ?
Pt1 N2 2.021(3) . ?
Pt1 O1 2.088(2) . ?
O1 H1OA 0.836(19) . ?
O1 H1OB 0.811(18) . ?
N1 C9 1.365(4) . ?
N2 C7 1.300(4) . ?
N2 C17 1.453(4) . ?
N3 C15 1.306(4) . ?
N3 C26 1.459(4) . ?
C34 C31 1.512(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 C29 1.504(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C27 1.493(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 C30 1.387(5) . ?
C31 C26 1.391(5) . ?
C30 C29 1.390(6) . ?
C30 H30 0.9500 . ?
C29 C28 1.385(5) . ?
C28 C27 1.391(5) . ?
C28 H28 0.9500 . ?
C27 C26 1.389(5) . ?
C25 C22 1.516(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C20 1.515(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 C18 1.500(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 C21 1.388(5) . ?
C22 C17 1.399(5) . ?
C21 C20 1.390(6) . ?
C21 H21 0.9500 . ?
C20 C19 1.384(6) . ?
C19 C18 1.394(5) . ?
C19 H19 0.9500 . ?
C18 C17 1.396(5) . ?
C16 C12 1.516(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 C10 1.426(5) . ?
C15 H15 0.9500 . ?
C14 C13 1.390(5) . ?
C14 C9 1.414(5) . ?
C14 C6 1.451(6) . ?
C13 C12 1.397(6) . ?
C13 H13 0.9500 . ?
C12 C11 1.385(5) . ?
C11 C10 1.413(5) . ?
C11 H11 0.9500 . ?
C10 C9 1.400(5) . ?
C8 C4 1.511(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C2 1.428(5) . ?
C7 H7 0.9500 . ?
C6 C5 1.392(5) . ?
C5 C4 1.391(6) . ?
C5 H5 0.9500 . ?
C4 C3 1.391(5) . ?
C3 C2 1.415(5) . ?
C3 H3 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
O2_1 S1_1 O1_1 117.4(2) . . ?
O2_1 S1_1 O3_1 114.1(2) . . ?
O1_1 S1_1 O3_1 112.7(2) . . ?
O2_1 S1_1 C1_1 104.1(3) . . ?
O1_1 S1_1 C1_1 103.0(3) . . ?
O3_1 S1_1 C1_1 103.4(3) . . ?
S1_1 O3_1 H3O_1 109.5 . . ?
F3_1 C1_1 F2_1 108.8(7) . . ?
F3_1 C1_1 F1_1 108.2(6) . . ?
F2_1 C1_1 F1_1 108.4(6) . . ?
F3_1 C1_1 S1_1 110.9(5) . . ?
F2_1 C1_1 S1_1 110.9(5) . . ?
F1_1 C1_1 S1_1 109.6(5) . . ?
O3_2 S1_2 O2_2 118.3(11) . . ?
O3_2 S1_2 O1_2 112.2(10) . . ?
O2_2 S1_2 O1_2 110.9(11) . . ?
O3_2 S1_2 C1_2 106.9(9) . . ?
O2_2 S1_2 C1_2 104.7(10) . . ?
O1_2 S1_2 C1_2 102.1(7) . . ?
F2_2 C1_2 F3_2 109.4(10) . . ?
F2_2 C1_2 F1_2 111.0(11) . . ?
F3_2 C1_2 F1_2 106.4(10) . . ?
F2_2 C1_2 S1_2 110.5(9) . . ?
F3_2 C1_2 S1_2 112.4(9) . . ?
F1_2 C1_2 S1_2 107.0(8) . . ?
O2_3 S1_3 O3_3 118.4(19) . . ?
O2_3 S1_3 O1_3 111.9(18) . . ?
O3_3 S1_3 O1_3 113.2(18) . . ?
O2_3 S1_3 C1_3 103.7(17) . . ?
O3_3 S1_3 C1_3 106.2(17) . . ?
O1_3 S1_3 C1_3 101.2(12) . . ?
F3_3 C1_3 F2_3 112.8(17) . . ?
F3_3 C1_3 F1_3 114.7(18) . . ?
F2_3 C1_3 F1_3 107.6(18) . . ?
F3_3 C1_3 S1_3 107.6(15) . . ?
F2_3 C1_3 S1_3 108.9(14) . . ?
F1_3 C1_3 S1_3 104.7(15) . . ?
F1 C35 C37 120.3(7) . . ?
F1 C35 C36 116.7(7) . . ?
C37 C35 C36 122.9(6) . . ?
C37 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C37 C36 C35 118.5(5) 7_565 . ?
C37 C36 H36 120.8 7_565 . ?
C35 C36 H36 120.8 . . ?
C35 C37 C36 118.6(5) . 7_565 ?
C35 C37 H37 120.7 . . ?
C36 C37 H37 120.7 7_565 . ?
N1 C1 C2 127.4(3) . . ?
N1 C1 C6 110.6(3) . . ?
C2 C1 C6 122.0(3) . . ?
N1 Pt1 N3 90.82(12) . . ?
N1 Pt1 N2 90.84(12) . . ?
N3 Pt1 N2 178.35(11) . . ?
N1 Pt1 O1 178.63(11) . . ?
N3 Pt1 O1 88.18(11) . . ?
N2 Pt1 O1 90.16(10) . . ?
Pt1 O1 H1OA 121(3) . . ?
Pt1 O1 H1OB 120(3) . . ?
H1OA O1 H1OB 110(4) . . ?
C9 N1 C1 107.4(3) . . ?
C9 N1 Pt1 126.5(2) . . ?
C1 N1 Pt1 126.1(2) . . ?
C7 N2 C17 115.4(3) . . ?
C7 N2 Pt1 127.9(2) . . ?
C17 N2 Pt1 116.7(2) . . ?
C15 N3 C26 114.2(3) . . ?
C15 N3 Pt1 127.8(2) . . ?
C26 N3 Pt1 118.0(2) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 C26 118.0(4) . . ?
C30 C31 C34 120.9(3) . . ?
C26 C31 C34 121.0(3) . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C28 C29 C30 118.4(3) . . ?
C28 C29 C33 121.0(4) . . ?
C30 C29 C33 120.6(4) . . ?
C29 C28 C27 122.0(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C26 C27 C28 117.7(3) . . ?
C26 C27 C32 121.1(3) . . ?
C28 C27 C32 121.3(3) . . ?
C27 C26 C31 122.2(3) . . ?
C27 C26 N3 118.6(3) . . ?
C31 C26 N3 119.1(3) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 C17 117.9(4) . . ?
C21 C22 C25 120.7(4) . . ?
C17 C22 C25 121.3(3) . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 C24 121.3(4) . . ?
C21 C20 C24 119.7(4) . . ?
C20 C19 C18 122.1(4) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C18 C17 117.2(3) . . ?
C19 C18 C23 121.3(3) . . ?
C17 C18 C23 121.6(3) . . ?
C18 C17 C22 122.4(3) . . ?
C18 C17 N2 118.8(3) . . ?
C22 C17 N2 118.6(3) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C15 C10 125.3(3) . . ?
N3 C15 H15 117.4 . . ?
C10 C15 H15 117.4 . . ?
C13 C14 C9 119.0(3) . . ?
C13 C14 C6 135.5(3) . . ?
C9 C14 C6 105.5(3) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 C16 119.6(4) . . ?
C13 C12 C16 120.8(4) . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C9 C10 C11 117.1(3) . . ?
C9 C10 C15 122.1(3) . . ?
C11 C10 C15 120.8(3) . . ?
N1 C9 C10 127.1(3) . . ?
N1 C9 C14 111.2(3) . . ?
C10 C9 C14 121.7(3) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C7 C2 125.2(3) . . ?
N2 C7 H7 117.4 . . ?
C2 C7 H7 117.4 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C14 135.8(3) . . ?
C1 C6 C14 105.4(3) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 C8 121.1(3) . . ?
C3 C4 C8 119.0(4) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C1 C2 C3 117.1(3) . . ?
C1 C2 C7 122.4(3) . . ?
C3 C2 C7 120.4(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
O2_1 S1_1 C1_1 F3_1 -59.5(5) . . . . ?
O1_1 S1_1 C1_1 F3_1 63.5(5) . . . . ?
O3_1 S1_1 C1_1 F3_1 -179.0(5) . . . . ?
O2_1 S1_1 C1_1 F2_1 179.5(5) . . . . ?
O1_1 S1_1 C1_1 F2_1 -57.5(6) . . . . ?
O3_1 S1_1 C1_1 F2_1 60.0(5) . . . . ?
O2_1 S1_1 C1_1 F1_1 59.9(6) . . . . ?
O1_1 S1_1 C1_1 F1_1 -177.1(5) . . . . ?
O3_1 S1_1 C1_1 F1_1 -59.7(6) . . . . ?
O3_2 S1_2 C1_2 F2_2 54.7(18) . . . . ?
O2_2 S1_2 C1_2 F2_2 -179.0(17) . . . . ?
O1_2 S1_2 C1_2 F2_2 -63.3(14) . . . . ?
O3_2 S1_2 C1_2 F3_2 177.2(16) . . . . ?
O2_2 S1_2 C1_2 F3_2 -56.4(17) . . . . ?
O1_2 S1_2 C1_2 F3_2 59.3(13) . . . . ?
O3_2 S1_2 C1_2 F1_2 -66.3(16) . . . . ?
O2_2 S1_2 C1_2 F1_2 60.0(16) . . . . ?
O1_2 S1_2 C1_2 F1_2 175.7(11) . . . . ?
O2_3 S1_3 C1_3 F3_3 -50(3) . . . . ?
O3_3 S1_3 C1_3 F3_3 -175(3) . . . . ?
O1_3 S1_3 C1_3 F3_3 67(2) . . . . ?
O2_3 S1_3 C1_3 F2_3 -172(3) . . . . ?
O3_3 S1_3 C1_3 F2_3 62(3) . . . . ?
O1_3 S1_3 C1_3 F2_3 -56(2) . . . . ?
O2_3 S1_3 C1_3 F1_3 73(3) . . . . ?
O3_3 S1_3 C1_3 F1_3 -52(3) . . . . ?
O1_3 S1_3 C1_3 F1_3 -171(2) . . . . ?
F1 C35 C36 C37 177.4(8) . . . 7_565 ?
C37 C35 C36 C37 0.2(10) . . . 7_565 ?
F1 C35 C37 C36 -177.3(8) . . . 7_565 ?
C36 C35 C37 C36 -0.2(10) . . . 7_565 ?
C2 C1 N1 C9 178.2(3) . . . . ?
C6 C1 N1 C9 -1.3(4) . . . . ?
C2 C1 N1 Pt1 0.6(5) . . . . ?
C6 C1 N1 Pt1 -179.0(2) . . . . ?
C26 C31 C30 C29 -1.1(5) . . . . ?
C34 C31 C30 C29 178.2(4) . . . . ?
C31 C30 C29 C28 0.7(5) . . . . ?
C31 C30 C29 C33 -178.3(4) . . . . ?
C30 C29 C28 C27 -0.3(5) . . . . ?
C33 C29 C28 C27 178.8(4) . . . . ?
C29 C28 C27 C26 0.2(5) . . . . ?
C29 C28 C27 C32 179.9(4) . . . . ?
C28 C27 C26 C31 -0.6(5) . . . . ?
C32 C27 C26 C31 179.8(3) . . . . ?
C28 C27 C26 N3 -177.9(3) . . . . ?
C32 C27 C26 N3 2.4(5) . . . . ?
C30 C31 C26 C27 1.0(5) . . . . ?
C34 C31 C26 C27 -178.3(4) . . . . ?
C30 C31 C26 N3 178.3(3) . . . . ?
C34 C31 C26 N3 -1.0(5) . . . . ?
C15 N3 C26 C27 -85.5(4) . . . . ?
Pt1 N3 C26 C27 93.6(3) . . . . ?
C15 N3 C26 C31 97.1(4) . . . . ?
Pt1 N3 C26 C31 -83.8(3) . . . . ?
C17 C22 C21 C20 1.0(6) . . . . ?
C25 C22 C21 C20 -178.9(4) . . . . ?
C22 C21 C20 C19 -1.7(6) . . . . ?
C22 C21 C20 C24 176.3(4) . . . . ?
C21 C20 C19 C18 1.6(6) . . . . ?
C24 C20 C19 C18 -176.3(4) . . . . ?
C20 C19 C18 C17 -1.0(5) . . . . ?
C20 C19 C18 C23 178.2(3) . . . . ?
C19 C18 C17 C22 0.3(5) . . . . ?
C23 C18 C17 C22 -178.9(4) . . . . ?
C19 C18 C17 N2 175.6(3) . . . . ?
C23 C18 C17 N2 -3.6(5) . . . . ?
C21 C22 C17 C18 -0.3(6) . . . . ?
C25 C22 C17 C18 179.6(4) . . . . ?
C21 C22 C17 N2 -175.6(3) . . . . ?
C25 C22 C17 N2 4.3(6) . . . . ?
C7 N2 C17 C18 100.3(4) . . . . ?
Pt1 N2 C17 C18 -81.2(3) . . . . ?
C7 N2 C17 C22 -84.2(4) . . . . ?
Pt1 N2 C17 C22 94.3(3) . . . . ?
C26 N3 C15 C10 -177.5(3) . . . . ?
Pt1 N3 C15 C10 3.5(5) . . . . ?
C9 C14 C13 C12 1.9(5) . . . . ?
C6 C14 C13 C12 -176.5(4) . . . . ?
C14 C13 C12 C11 -2.7(6) . . . . ?
C14 C13 C12 C16 178.5(4) . . . . ?
C13 C12 C11 C10 1.3(6) . . . . ?
C16 C12 C11 C10 -179.9(4) . . . . ?
C12 C11 C10 C9 1.0(5) . . . . ?
C12 C11 C10 C15 -176.8(4) . . . . ?
N3 C15 C10 C9 3.2(6) . . . . ?
N3 C15 C10 C11 -179.1(3) . . . . ?
C1 N1 C9 C10 -178.4(3) . . . . ?
Pt1 N1 C9 C10 -0.8(5) . . . . ?
C1 N1 C9 C14 0.9(4) . . . . ?
Pt1 N1 C9 C14 178.6(2) . . . . ?
C11 C10 C9 N1 177.5(3) . . . . ?
C15 C10 C9 N1 -4.7(6) . . . . ?
C11 C10 C9 C14 -1.8(5) . . . . ?
C15 C10 C9 C14 176.0(3) . . . . ?
C13 C14 C9 N1 -179.0(3) . . . . ?
C6 C14 C9 N1 -0.2(4) . . . . ?
C13 C14 C9 C10 0.4(5) . . . . ?
C6 C14 C9 C10 179.2(3) . . . . ?
C17 N2 C7 C2 -178.9(3) . . . . ?
Pt1 N2 C7 C2 2.9(5) . . . . ?
N1 C1 C6 C5 -178.8(3) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
N1 C1 C6 C14 1.2(4) . . . . ?
C2 C1 C6 C14 -178.4(3) . . . . ?
C13 C14 C6 C5 -2.1(7) . . . . ?
C9 C14 C6 C5 179.3(4) . . . . ?
C13 C14 C6 C1 177.9(4) . . . . ?
C9 C14 C6 C1 -0.6(4) . . . . ?
C1 C6 C5 C4 0.3(5) . . . . ?
C14 C6 C5 C4 -179.6(4) . . . . ?
C6 C5 C4 C3 -2.0(5) . . . . ?
C6 C5 C4 C8 178.4(4) . . . . ?
C5 C4 C3 C2 1.6(6) . . . . ?
C8 C4 C3 C2 -178.8(3) . . . . ?
N1 C1 C2 C3 178.5(3) . . . . ?
C6 C1 C2 C3 -2.0(5) . . . . ?
N1 C1 C2 C7 -3.1(6) . . . . ?
C6 C1 C2 C7 176.4(3) . . . . ?
C4 C3 C2 C1 0.4(5) . . . . ?
C4 C3 C2 C7 -178.1(3) . . . . ?
N2 C7 C2 C1 1.2(5) . . . . ?
N2 C7 C2 C3 179.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3_1 H3O_1 O1_2 0.84 1.84 2.530(13) 138.6 .
O3_1 H3O_1 O1_3 0.84 1.61 2.42(3) 160.4 .
O1 H1OA O1_1 0.836(19) 1.86(2) 2.695(4) 172(5) .
O1 H1OB F1 0.811(18) 2.38(4) 2.931(10) 126(4) .

_refine_diff_density_max         1.503
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.105

_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_NNN_Pt_OH2_OTf
_database_code_depnum_ccdc_archive 'CCDC 1405024'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H36 N3 O Pt, C F3 O3 S, C6 H6'
_chemical_formula_sum            'C41 H42 F3 N3 O4 Pt S'
_chemical_formula_weight         924.92

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.800(7)
_cell_length_b                   19.274(10)
_cell_length_c                   15.618(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.622(9)
_cell_angle_gamma                90
_cell_volume                     3819(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2252
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      17.04

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    3.789
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_T_max  0.7335
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39393
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_av_R_equivalents  0.1470
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7508
_reflns_number_gt                4654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00219(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7508
_refine_ls_number_parameters     493
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT420_NNN_Pt_OH2_OTf      
;
PROBLEM: D-H Without Acceptor        O1     -   H1B    ..     Please Check 
RESPONSE: Both hydrogen atoms on O1 were located in the difference map by
down-weighting (truncating) high-angle reflections to enhance the contribution
from hydrogen. Based on this and NMR data, we are confident in their assignment.
The lack of a hydrogen bond acceptor for H1B may be attributed to sterics and
the paucity of Lewis-basic molecules in the crystal growth conditions.
;
# end Validation Reply Form

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 0.78476(3) 0.56293(2) 0.17880(2) 0.03297(14) Uani 1 1 d . . . . .
O1 O 0.8604(5) 0.5864(3) 0.3014(4) 0.0448(16) Uani 1 1 d D . . . .
H1A H 0.905(5) 0.614(4) 0.286(6) 0.067 Uiso 1 1 d D U . . .
H1B H 0.891(6) 0.551(3) 0.323(6) 0.067 Uiso 1 1 d D U . . .
N1 N 0.7049(5) 0.5397(3) 0.0687(4) 0.0332(17) Uani 1 1 d . . . . .
N2 N 0.7112(5) 0.6555(3) 0.1794(4) 0.0365(17) Uani 1 1 d . . . . .
N3 N 0.8654(5) 0.4727(3) 0.1785(4) 0.0311(16) Uani 1 1 d . . . . .
C1 C 0.6264(6) 0.5787(4) 0.0234(5) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.5914(7) 0.6439(4) 0.0451(5) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.5129(7) 0.6770(5) -0.0138(6) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.4882 0.7217 -0.0008 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4724(7) 0.6449(5) -0.0893(6) 0.043(2) Uani 1 1 d . . . . .
C5 C 0.5057(7) 0.5780(5) -0.1091(6) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.4744 0.5557 -0.1604 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5839(7) 0.5444(4) -0.0546(6) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.6388(7) 0.6788(4) 0.1191(6) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.6154 0.7250 0.1264 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3907(8) 0.6818(5) -0.1514(6) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.3875 0.6608 -0.2087 0.083 Uiso 1 1 calc R U . . .
H8B H 0.4097 0.7309 -0.1546 0.083 Uiso 1 1 calc R U . . .
H8C H 0.3217 0.6778 -0.1311 0.083 Uiso 1 1 calc R U . . .
C9 C 0.7139(7) 0.4811(4) 0.0208(6) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.7835(7) 0.4267(4) 0.0418(6) 0.040(2) Uani 1 1 d . . . . .
C11 C 0.7821(8) 0.3708(4) -0.0169(5) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.8307 0.3338 -0.0048 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7107(8) 0.3693(4) -0.0922(6) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.6398(8) 0.4244(5) -0.1108(6) 0.049(3) Uani 1 1 d . . . . .
H13 H 0.5900 0.4231 -0.1616 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6420(7) 0.4818(4) -0.0544(6) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.8561(7) 0.4254(4) 0.1198(5) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.9014 0.3862 0.1290 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7098(9) 0.3069(5) -0.1518(6) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.6370 0.2915 -0.1685 0.096 Uiso 1 1 calc R U . . .
H16B H 0.7509 0.2692 -0.1217 0.096 Uiso 1 1 calc R U . . .
H16C H 0.7409 0.3198 -0.2035 0.096 Uiso 1 1 calc R U . . .
C17 C 0.7500(7) 0.7059(4) 0.2450(6) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.7042(7) 0.7095(4) 0.3205(6) 0.041(2) Uani 1 1 d . . . . .
C19 C 0.7401(7) 0.7597(5) 0.3801(6) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.7094 0.7628 0.4321 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8198(7) 0.8061(4) 0.3666(6) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.8609(7) 0.8008(4) 0.2904(5) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.9128 0.8334 0.2788 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8303(7) 0.7507(4) 0.2303(6) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.6202(8) 0.6585(5) 0.3374(6) 0.061(3) Uani 1 1 d . . . . .
H23A H 0.5553 0.6683 0.2985 0.092 Uiso 1 1 calc R U . . .
H23B H 0.6067 0.6629 0.3975 0.092 Uiso 1 1 calc R U . . .
H23C H 0.6440 0.6113 0.3272 0.092 Uiso 1 1 calc R U . . .
C24 C 0.8565(9) 0.8581(5) 0.4339(6) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.8625 0.9035 0.4068 0.087 Uiso 1 1 calc R U . . .
H24B H 0.9255 0.8442 0.4638 0.087 Uiso 1 1 calc R U . . .
H24C H 0.8059 0.8610 0.4756 0.087 Uiso 1 1 calc R U . . .
C25 C 0.8821(8) 0.7455(5) 0.1480(6) 0.050(3) Uani 1 1 d . . . . .
H25A H 0.8314 0.7593 0.0983 0.075 Uiso 1 1 calc R U . . .
H25B H 0.9047 0.6976 0.1403 0.075 Uiso 1 1 calc R U . . .
H25C H 0.9435 0.7763 0.1526 0.075 Uiso 1 1 calc R U . . .
C26 C 0.9460(7) 0.4610(4) 0.2518(6) 0.034(2) Uani 1 1 d . . . . .
C27 C 0.9218(7) 0.4212(4) 0.3225(6) 0.041(2) Uani 1 1 d . . . . .
C28 C 1.0004(8) 0.4126(5) 0.3918(6) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.9848 0.3871 0.4406 0.059 Uiso 1 1 calc R U . . .
C29 C 1.0992(8) 0.4393(5) 0.3929(7) 0.055(3) Uani 1 1 d . . . . .
C30 C 1.1195(7) 0.4778(4) 0.3228(7) 0.045(2) Uani 1 1 d . . . . .
H30 H 1.1877 0.4975 0.3238 0.054 Uiso 1 1 calc R U . . .
C31 C 1.0458(7) 0.4895(4) 0.2507(6) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.8136(8) 0.3895(5) 0.3197(6) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.7600 0.4257 0.3069 0.079 Uiso 1 1 calc R U . . .
H32B H 0.8067 0.3684 0.3757 0.079 Uiso 1 1 calc R U . . .
H32C H 0.8039 0.3539 0.2746 0.079 Uiso 1 1 calc R U . . .
C33 C 1.1801(9) 0.4292(5) 0.4693(8) 0.076(4) Uani 1 1 d . . . . .
H33A H 1.2502 0.4278 0.4506 0.114 Uiso 1 1 calc R U . . .
H33B H 1.1667 0.3855 0.4979 0.114 Uiso 1 1 calc R U . . .
H33C H 1.1767 0.4678 0.5097 0.114 Uiso 1 1 calc R U . . .
C34 C 1.0711(7) 0.5330(5) 0.1769(7) 0.051(3) Uani 1 1 d . . . . .
H34A H 1.0478 0.5091 0.1224 0.077 Uiso 1 1 calc R U . . .
H34B H 1.1474 0.5408 0.1825 0.077 Uiso 1 1 calc R U . . .
H34C H 1.0348 0.5778 0.1776 0.077 Uiso 1 1 calc R U . . .
S1 S 1.0899(2) 0.70534(12) 0.37456(18) 0.0494(7) Uani 1 1 d . . . . .
F1 F 1.1893(5) 0.6006(3) 0.4558(4) 0.0661(17) Uani 1 1 d . . . . .
F2 F 1.2715(5) 0.6973(3) 0.4717(4) 0.0710(17) Uani 1 1 d . . . . .
F3 F 1.2661(5) 0.6421(3) 0.3534(4) 0.0645(16) Uani 1 1 d . . . . .
O2 O 1.1273(5) 0.7653(3) 0.3345(4) 0.0557(18) Uani 1 1 d . . . . .
O3 O 1.0361(5) 0.6561(3) 0.3152(5) 0.063(2) Uani 1 1 d . . . . .
O4 O 1.0432(6) 0.7170(4) 0.4520(5) 0.075(2) Uani 1 1 d . . . . .
C35 C 1.2091(8) 0.6585(5) 0.4154(6) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.4196(10) 0.4902(6) 0.3281(8) 0.081(4) Uani 1 1 d D . . . .
H36 H 0.3867 0.5338 0.3147 0.097 Uiso 1 1 calc R U . . .
C37 C 0.5068(10) 0.4856(6) 0.3892(9) 0.090(4) Uani 1 1 d D . . . .
H37 H 0.5357 0.5265 0.4169 0.108 Uiso 1 1 calc R U . . .
C38 C 0.5520(10) 0.4234(7) 0.4104(10) 0.098(5) Uani 1 1 d D . . . .
H38 H 0.6107 0.4205 0.4544 0.118 Uiso 1 1 calc R U . . .
C39 C 0.5135(11) 0.3651(6) 0.3690(10) 0.101(5) Uani 1 1 d D . . . .
H39 H 0.5463 0.3216 0.3828 0.122 Uiso 1 1 calc R U . . .
C40 C 0.4259(10) 0.3693(6) 0.3062(8) 0.083(4) Uani 1 1 d D . . . .
H40 H 0.3984 0.3285 0.2774 0.099 Uiso 1 1 calc R U . . .
C41 C 0.3803(9) 0.4309(7) 0.2864(7) 0.072(3) Uani 1 1 d D . . . .
H41 H 0.3206 0.4337 0.2433 0.087 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 N1 1.932(7) . ?
Pt1 N2 2.018(7) . ?
Pt1 N3 2.023(7) . ?
Pt1 O1 2.078(7) . ?
O1 H1A 0.83(2) . ?
O1 H1B 0.83(2) . ?
N1 C9 1.368(10) . ?
N1 C1 1.374(10) . ?
N2 C7 1.310(10) . ?
N2 C17 1.451(10) . ?
N3 C15 1.289(10) . ?
N3 C26 1.454(10) . ?
C1 C2 1.391(11) . ?
C1 C6 1.428(12) . ?
C2 C7 1.405(11) . ?
C2 C3 1.420(11) . ?
C3 C4 1.370(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(12) . ?
C4 C8 1.507(12) . ?
C5 C6 1.387(12) . ?
C5 H5 0.9500 . ?
C6 C14 1.416(12) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.387(12) . ?
C9 C14 1.393(12) . ?
C10 C11 1.413(11) . ?
C10 C15 1.431(12) . ?
C11 C12 1.391(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(13) . ?
C12 C16 1.519(12) . ?
C13 C14 1.412(12) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.385(12) . ?
C17 C22 1.385(11) . ?
C18 C19 1.379(12) . ?
C18 C23 1.505(12) . ?
C19 C20 1.393(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(12) . ?
C20 C24 1.483(12) . ?
C21 C22 1.368(11) . ?
C21 H21 0.9500 . ?
C22 C25 1.525(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.392(12) . ?
C26 C27 1.411(12) . ?
C27 C28 1.387(12) . ?
C27 C32 1.508(12) . ?
C28 C29 1.363(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(13) . ?
C29 C33 1.484(14) . ?
C30 C31 1.389(12) . ?
C30 H30 0.9500 . ?
C31 C34 1.495(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S1 O2 1.427(6) . ?
S1 O4 1.436(7) . ?
S1 O3 1.437(6) . ?
S1 C35 1.814(10) . ?
F1 C35 1.323(11) . ?
F2 C35 1.335(11) . ?
F3 C35 1.326(11) . ?
C36 C37 1.371(13) . ?
C36 C41 1.377(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.354(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.355(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.342(12) . ?
C40 H40 0.9500 . ?
C41 H41 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
N1 Pt1 N2 91.0(3) . . ?
N1 Pt1 N3 90.5(3) . . ?
N2 Pt1 N3 177.1(3) . . ?
N1 Pt1 O1 175.7(3) . . ?
N2 Pt1 O1 87.9(3) . . ?
N3 Pt1 O1 90.7(2) . . ?
Pt1 O1 H1A 97(7) . . ?
Pt1 O1 H1B 109(7) . . ?
H1A O1 H1B 109(5) . . ?
C9 N1 C1 106.1(7) . . ?
C9 N1 Pt1 127.2(6) . . ?
C1 N1 Pt1 126.6(6) . . ?
C7 N2 C17 114.9(7) . . ?
C7 N2 Pt1 125.8(6) . . ?
C17 N2 Pt1 118.7(5) . . ?
C15 N3 C26 116.1(7) . . ?
C15 N3 Pt1 127.7(6) . . ?
C26 N3 Pt1 116.2(5) . . ?
N1 C1 C2 127.3(8) . . ?
N1 C1 C6 110.9(7) . . ?
C2 C1 C6 121.9(8) . . ?
C1 C2 C7 121.0(8) . . ?
C1 C2 C3 118.1(8) . . ?
C7 C2 C3 120.6(8) . . ?
C4 C3 C2 120.6(9) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.8(9) . . ?
C3 C4 C8 119.4(9) . . ?
C5 C4 C8 119.8(9) . . ?
C6 C5 C4 120.6(9) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C14 137.3(9) . . ?
C5 C6 C1 118.0(8) . . ?
C14 C6 C1 104.7(8) . . ?
N2 C7 C2 128.0(8) . . ?
N2 C7 H7 116.0 . . ?
C2 C7 H7 116.0 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 126.4(8) . . ?
N1 C9 C14 111.1(7) . . ?
C10 C9 C14 122.5(8) . . ?
C9 C10 C11 118.1(8) . . ?
C9 C10 C15 122.6(8) . . ?
C11 C10 C15 119.3(8) . . ?
C12 C11 C10 121.0(8) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.6(8) . . ?
C11 C12 C16 119.0(9) . . ?
C13 C12 C16 121.4(9) . . ?
C12 C13 C14 120.4(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 118.4(8) . . ?
C9 C14 C6 107.3(8) . . ?
C13 C14 C6 134.4(8) . . ?
N3 C15 C10 125.6(8) . . ?
N3 C15 H15 117.2 . . ?
C10 C15 H15 117.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 121.2(8) . . ?
C18 C17 N2 119.4(8) . . ?
C22 C17 N2 119.4(8) . . ?
C19 C18 C17 117.9(9) . . ?
C19 C18 C23 121.4(8) . . ?
C17 C18 C23 120.7(8) . . ?
C18 C19 C20 122.3(9) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 117.2(8) . . ?
C21 C20 C24 123.0(9) . . ?
C19 C20 C24 119.8(8) . . ?
C20 C21 C22 122.9(9) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C17 118.4(9) . . ?
C21 C22 C25 120.6(8) . . ?
C17 C22 C25 121.0(8) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 121.5(8) . . ?
C31 C26 N3 119.0(8) . . ?
C27 C26 N3 119.5(8) . . ?
C28 C27 C26 117.6(9) . . ?
C28 C27 C32 122.8(9) . . ?
C26 C27 C32 119.6(8) . . ?
C29 C28 C27 122.7(10) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 117.8(9) . . ?
C28 C29 C33 120.5(10) . . ?
C30 C29 C33 121.6(10) . . ?
C29 C30 C31 123.6(9) . . ?
C29 C30 H30 118.2 . . ?
C31 C30 H30 118.2 . . ?
C30 C31 C26 116.8(9) . . ?
C30 C31 C34 121.5(9) . . ?
C26 C31 C34 121.6(8) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 S1 O4 116.3(4) . . ?
O2 S1 O3 114.4(4) . . ?
O4 S1 O3 115.4(5) . . ?
O2 S1 C35 104.0(5) . . ?
O4 S1 C35 101.9(5) . . ?
O3 S1 C35 102.0(4) . . ?
F1 C35 F3 107.8(8) . . ?
F1 C35 F2 107.1(8) . . ?
F3 C35 F2 105.9(9) . . ?
F1 C35 S1 112.5(7) . . ?
F3 C35 S1 112.3(7) . . ?
F2 C35 S1 110.8(7) . . ?
C37 C36 C41 119.1(9) . . ?
C37 C36 H36 120.4 . . ?
C41 C36 H36 120.4 . . ?
C38 C37 C36 120.7(10) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.0(10) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 119.8(10) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 119.9(10) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 120.4(10) . . ?
C40 C41 H41 119.8 . . ?
C36 C41 H41 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
C9 N1 C1 C2 -177.7(8) . . . . ?
Pt1 N1 C1 C2 3.1(13) . . . . ?
C9 N1 C1 C6 0.4(9) . . . . ?
Pt1 N1 C1 C6 -178.9(5) . . . . ?
N1 C1 C2 C7 2.1(14) . . . . ?
C6 C1 C2 C7 -175.8(8) . . . . ?
N1 C1 C2 C3 176.3(8) . . . . ?
C6 C1 C2 C3 -1.5(13) . . . . ?
C1 C2 C3 C4 0.7(13) . . . . ?
C7 C2 C3 C4 175.0(8) . . . . ?
C2 C3 C4 C5 1.5(14) . . . . ?
C2 C3 C4 C8 -178.9(8) . . . . ?
C3 C4 C5 C6 -3.1(14) . . . . ?
C8 C4 C5 C6 177.4(8) . . . . ?
C4 C5 C6 C14 -174.7(10) . . . . ?
C4 C5 C6 C1 2.2(13) . . . . ?
N1 C1 C6 C5 -178.1(7) . . . . ?
C2 C1 C6 C5 0.1(13) . . . . ?
N1 C1 C6 C14 -0.3(9) . . . . ?
C2 C1 C6 C14 177.9(8) . . . . ?
C17 N2 C7 C2 175.8(8) . . . . ?
Pt1 N2 C7 C2 4.8(13) . . . . ?
C1 C2 C7 N2 -6.3(15) . . . . ?
C3 C2 C7 N2 179.6(8) . . . . ?
C1 N1 C9 C10 -179.8(8) . . . . ?
Pt1 N1 C9 C10 -0.6(13) . . . . ?
C1 N1 C9 C14 -0.3(10) . . . . ?
Pt1 N1 C9 C14 178.9(6) . . . . ?
N1 C9 C10 C11 -179.0(8) . . . . ?
C14 C9 C10 C11 1.5(13) . . . . ?
N1 C9 C10 C15 0.6(14) . . . . ?
C14 C9 C10 C15 -178.8(8) . . . . ?
C9 C10 C11 C12 -2.1(13) . . . . ?
C15 C10 C11 C12 178.2(8) . . . . ?
C10 C11 C12 C13 0.8(14) . . . . ?
C10 C11 C12 C16 -177.9(9) . . . . ?
C11 C12 C13 C14 1.2(14) . . . . ?
C16 C12 C13 C14 179.9(9) . . . . ?
N1 C9 C14 C13 -179.1(8) . . . . ?
C10 C9 C14 C13 0.4(13) . . . . ?
N1 C9 C14 C6 0.1(10) . . . . ?
C10 C9 C14 C6 179.7(8) . . . . ?
C12 C13 C14 C9 -1.8(13) . . . . ?
C12 C13 C14 C6 179.2(10) . . . . ?
C5 C6 C14 C9 177.3(10) . . . . ?
C1 C6 C14 C9 0.1(9) . . . . ?
C5 C6 C14 C13 -3.7(19) . . . . ?
C1 C6 C14 C13 179.2(10) . . . . ?
C26 N3 C15 C10 -179.0(8) . . . . ?
Pt1 N3 C15 C10 -1.4(13) . . . . ?
C9 C10 C15 N3 0.4(14) . . . . ?
C11 C10 C15 N3 -179.9(8) . . . . ?
C7 N2 C17 C18 93.6(10) . . . . ?
Pt1 N2 C17 C18 -94.7(8) . . . . ?
C7 N2 C17 C22 -84.9(10) . . . . ?
Pt1 N2 C17 C22 86.8(8) . . . . ?
C22 C17 C18 C19 1.0(13) . . . . ?
N2 C17 C18 C19 -177.6(8) . . . . ?
C22 C17 C18 C23 -177.4(8) . . . . ?
N2 C17 C18 C23 4.1(12) . . . . ?
C17 C18 C19 C20 -0.1(14) . . . . ?
C23 C18 C19 C20 178.2(9) . . . . ?
C18 C19 C20 C21 1.0(13) . . . . ?
C18 C19 C20 C24 -178.8(9) . . . . ?
C19 C20 C21 C22 -3.0(13) . . . . ?
C24 C20 C21 C22 176.8(9) . . . . ?
C20 C21 C22 C17 3.9(13) . . . . ?
C20 C21 C22 C25 -177.5(8) . . . . ?
C18 C17 C22 C21 -2.8(13) . . . . ?
N2 C17 C22 C21 175.7(7) . . . . ?
C18 C17 C22 C25 178.6(8) . . . . ?
N2 C17 C22 C25 -2.9(12) . . . . ?
C15 N3 C26 C31 94.1(9) . . . . ?
Pt1 N3 C26 C31 -83.8(8) . . . . ?
C15 N3 C26 C27 -86.1(10) . . . . ?
Pt1 N3 C26 C27 96.0(8) . . . . ?
C31 C26 C27 C28 1.2(13) . . . . ?
N3 C26 C27 C28 -178.7(7) . . . . ?
C31 C26 C27 C32 -178.2(8) . . . . ?
N3 C26 C27 C32 2.0(12) . . . . ?
C26 C27 C28 C29 -1.7(14) . . . . ?
C32 C27 C28 C29 177.6(9) . . . . ?
C27 C28 C29 C30 1.8(15) . . . . ?
C27 C28 C29 C33 179.2(9) . . . . ?
C28 C29 C30 C31 -1.5(15) . . . . ?
C33 C29 C30 C31 -178.9(9) . . . . ?
C29 C30 C31 C26 1.0(14) . . . . ?
C29 C30 C31 C34 178.7(9) . . . . ?
C27 C26 C31 C30 -0.9(12) . . . . ?
N3 C26 C31 C30 179.0(7) . . . . ?
C27 C26 C31 C34 -178.5(8) . . . . ?
N3 C26 C31 C34 1.3(12) . . . . ?
O2 S1 C35 F1 179.5(7) . . . . ?
O4 S1 C35 F1 58.3(8) . . . . ?
O3 S1 C35 F1 -61.3(8) . . . . ?
O2 S1 C35 F3 -58.6(8) . . . . ?
O4 S1 C35 F3 -179.9(7) . . . . ?
O3 S1 C35 F3 60.6(8) . . . . ?
O2 S1 C35 F2 59.7(8) . . . . ?
O4 S1 C35 F2 -61.6(8) . . . . ?
O3 S1 C35 F2 178.9(7) . . . . ?
C41 C36 C37 C38 -2(2) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C37 C38 C39 C40 -2(2) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C39 C40 C41 C36 0(2) . . . . ?
C37 C36 C41 C40 1(2) . . . . ?

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
O1 H1A O3 0.83(2) 1.87(6) 2.604(9) 146(9) .
C15 H15 O2 0.95 2.44 3.167(10) 133.3 2_745

_refine_diff_density_max         1.622
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.170

_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_NNN_Pt_sidearm
_database_code_depnum_ccdc_archive 'CCDC 1405025'
_audit_update_record             
;
2015-06-16 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H33 N3 Pt'
_chemical_formula_sum            'C34 H33 N3 Pt'
_chemical_formula_weight         678.72

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

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

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

_cell_length_a                   8.062(4)
_cell_length_b                   13.212(6)
_cell_length_c                   15.156(7)
_cell_angle_alpha                106.698(5)
_cell_angle_beta                 104.862(5)
_cell_angle_gamma                91.891(5)
_cell_volume                     1484.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6260
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.25

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.752
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5682
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17732
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         28.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7079
_reflns_number_gt                6116
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²] 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         7079
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.69393(2) 0.53454(2) 0.18648(2) 0.02005(7) Uani 1 1 d . . . . .
C1 C 0.8149(6) 0.3730(4) 0.0374(3) 0.0215(10) Uani 1 1 d . . . . .
N1 N 0.7788(5) 0.3985(3) 0.1242(3) 0.0220(9) Uani 1 1 d . . . . .
N2 N 0.6880(5) 0.5914(3) 0.0762(3) 0.0226(9) Uani 1 1 d . . . . .
C2 C 0.7945(6) 0.4368(4) -0.0219(3) 0.0216(10) Uani 1 1 d . . . . .
C5 C 0.9121(6) 0.2333(4) -0.0738(3) 0.0244(10) Uani 1 1 d . . . . .
H5 H 0.9536 0.1659 -0.0903 0.029 Uiso 1 1 calc R U . . .
N3 N 0.6991(5) 0.4818(3) 0.2991(3) 0.0220(9) Uani 1 1 d . . . . .
C3 C 0.8350(6) 0.3951(4) -0.1094(4) 0.0267(11) Uani 1 1 d . . . . .
H3 H 0.8254 0.4372 -0.1514 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8888(6) 0.2939(4) -0.1369(3) 0.0258(11) Uani 1 1 d . . . . .
C7 C 0.7348(6) 0.5398(4) -0.0005(3) 0.0247(11) Uani 1 1 d . . . . .
H7 H 0.7282 0.5754 -0.0474 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8741(6) 0.2721(4) 0.0135(3) 0.0228(10) Uani 1 1 d . . . . .
C14 C 0.8744(6) 0.2327(4) 0.0934(4) 0.0252(11) Uani 1 1 d . . . . .
C8 C 0.9228(8) 0.2526(5) -0.2343(4) 0.0343(13) Uani 1 1 d . . . . .
H8A H 0.8230 0.2598 -0.2841 0.051 Uiso 1 1 calc R U . . .
H8B H 0.9417 0.1775 -0.2468 0.051 Uiso 1 1 calc R U . . .
H8C H 1.0256 0.2938 -0.2348 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8149(6) 0.3149(4) 0.1573(3) 0.0230(10) Uani 1 1 d . . . . .
C10 C 0.7939(6) 0.3066(4) 0.2448(3) 0.0224(10) Uani 1 1 d . . . . .
C11 C 0.8360(6) 0.2112(4) 0.2654(3) 0.0265(11) Uani 1 1 d . . . . .
H11 H 0.8220 0.2020 0.3230 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8967(6) 0.1311(4) 0.2051(4) 0.0272(11) Uani 1 1 d . . . . .
C13 C 0.9171(6) 0.1414(4) 0.1187(4) 0.0267(11) Uani 1 1 d . . . . .
H13 H 0.9597 0.0863 0.0775 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7393(6) 0.3910(4) 0.3107(3) 0.0247(11) Uani 1 1 d . . . . .
H15 H 0.7316 0.3795 0.3687 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9434(8) 0.0319(5) 0.2317(4) 0.0371(13) Uani 1 1 d . . . . .
H16A H 0.8617 -0.0291 0.1875 0.056 Uiso 1 1 calc R U . . .
H16B H 0.9379 0.0410 0.2974 0.056 Uiso 1 1 calc R U . . .
H16C H 1.0607 0.0193 0.2276 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6087(6) 0.7541(4) 0.0197(3) 0.0226(10) Uani 1 1 d . . . . .
C17 C 0.6306(6) 0.6955(4) 0.0863(3) 0.0225(10) Uani 1 1 d . . . . .
C18 C 0.5897(6) 0.7390(4) 0.1736(3) 0.0234(10) Uani 1 1 d . . . . .
C19 C 0.5266(7) 0.8357(4) 0.1939(4) 0.0284(11) Uani 1 1 d . . . . .
H19 H 0.4992 0.8629 0.2530 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5018(7) 0.8948(4) 0.1296(4) 0.0262(11) Uani 1 1 d . . . . .
C21 C 0.5448(7) 0.8515(4) 0.0444(4) 0.0283(11) Uani 1 1 d . . . . .
H21 H 0.5294 0.8912 0.0002 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6106(7) 0.6754(4) 0.2428(4) 0.0269(11) Uani 1 1 d . . . . .
H23A H 0.4987 0.6626 0.2557 0.032 Uiso 1 1 calc R U . . .
H23B H 0.6952 0.7156 0.3042 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6418(7) 0.7221(4) -0.0779(4) 0.0286(11) Uani 1 1 d . . . . .
H25A H 0.5731 0.6541 -0.1174 0.043 Uiso 1 1 calc R U . . .
H25B H 0.7647 0.7147 -0.0704 0.043 Uiso 1 1 calc R U . . .
H25C H 0.6090 0.7768 -0.1090 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4273(8) 0.9993(4) 0.1509(4) 0.0362(13) Uani 1 1 d . . . . .
H24A H 0.3371 1.0011 0.0942 0.054 Uiso 1 1 calc R U . . .
H24B H 0.5190 1.0578 0.1677 0.054 Uiso 1 1 calc R U . . .
H24C H 0.3775 1.0070 0.2047 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6646(6) 0.5547(4) 0.3834(3) 0.0210(10) Uani 1 1 d . . . . .
C27 C 0.4955(6) 0.5579(4) 0.3910(3) 0.0261(11) Uani 1 1 d . . . . .
C28 C 0.4691(7) 0.6350(4) 0.4696(4) 0.0290(12) Uani 1 1 d . . . . .
H28 H 0.3549 0.6395 0.4755 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6032(7) 0.7056(4) 0.5398(4) 0.0304(12) Uani 1 1 d . . . . .
C30 C 0.7686(7) 0.6988(5) 0.5289(4) 0.0305(12) Uani 1 1 d . . . . .
H30 H 0.8618 0.7462 0.5760 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8023(6) 0.6253(4) 0.4519(3) 0.0255(11) Uani 1 1 d . . . . .
C34 C 0.9834(7) 0.6211(5) 0.4409(4) 0.0338(13) Uani 1 1 d . . . . .
H34A H 0.9830 0.6263 0.3777 0.051 Uiso 1 1 calc R U . . .
H34B H 1.0241 0.5537 0.4471 0.051 Uiso 1 1 calc R U . . .
H34C H 1.0605 0.6805 0.4909 0.051 Uiso 1 1 calc R U . . .
C33 C 0.5722(9) 0.7884(5) 0.6243(5) 0.0470(16) Uani 1 1 d . . . . .
H33A H 0.6069 0.8595 0.6227 0.070 Uiso 1 1 calc R U . . .
H33B H 0.6402 0.7779 0.6839 0.070 Uiso 1 1 calc R U . . .
H33C H 0.4492 0.7815 0.6210 0.070 Uiso 1 1 calc R U . . .
C32 C 0.3477(7) 0.4837(5) 0.3180(4) 0.0343(13) Uani 1 1 d . . . . .
H32A H 0.3637 0.4718 0.2540 0.051 Uiso 1 1 calc R U . . .
H32B H 0.2396 0.5148 0.3204 0.051 Uiso 1 1 calc R U . . .
H32C H 0.3427 0.4157 0.3317 0.051 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 N1 2.007(4) . ?
Pt1 N2 2.011(4) . ?
Pt1 N3 2.012(4) . ?
Pt1 C23 2.027(5) . ?
C1 N1 1.370(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.410(7) . ?
N1 C9 1.349(6) . ?
N2 C7 1.321(6) . ?
N2 C17 1.444(6) . ?
C2 C3 1.408(6) . ?
C2 C7 1.434(7) . ?
C5 C6 1.390(7) . ?
C5 C4 1.397(7) . ?
C5 H5 0.9500 . ?
N3 C15 1.301(6) . ?
N3 C26 1.460(6) . ?
C3 C4 1.400(7) . ?
C3 H3 0.9500 . ?
C4 C8 1.519(7) . ?
C7 H7 0.9500 . ?
C6 C14 1.448(7) . ?
C14 C13 1.396(7) . ?
C14 C9 1.420(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.414(7) . ?
C10 C11 1.414(7) . ?
C10 C15 1.433(7) . ?
C11 C12 1.379(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(7) . ?
C12 C16 1.511(7) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 C21 1.389(7) . ?
C22 C17 1.420(7) . ?
C22 C25 1.512(7) . ?
C17 C18 1.410(7) . ?
C18 C19 1.372(7) . ?
C18 C23 1.503(7) . ?
C19 C20 1.396(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(7) . ?
C20 C24 1.507(7) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.398(7) . ?
C26 C31 1.402(7) . ?
C27 C28 1.396(7) . ?
C27 C32 1.493(7) . ?
C28 C29 1.395(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(7) . ?
C29 C33 1.508(7) . ?
C30 C31 1.380(7) . ?
C30 H30 0.9500 . ?
C31 C34 1.513(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N2 92.89(16) . . ?
N1 Pt1 N3 88.70(16) . . ?
N2 Pt1 N3 178.37(15) . . ?
N1 Pt1 C23 176.43(16) . . ?
N2 Pt1 C23 83.59(18) . . ?
N3 Pt1 C23 94.82(18) . . ?
N1 C1 C2 124.9(5) . . ?
N1 C1 C6 112.3(4) . . ?
C2 C1 C6 122.9(4) . . ?
C9 N1 C1 105.6(4) . . ?
C9 N1 Pt1 128.8(3) . . ?
C1 N1 Pt1 125.6(3) . . ?
C7 N2 C17 121.0(4) . . ?
C7 N2 Pt1 123.7(4) . . ?
C17 N2 Pt1 115.3(3) . . ?
C1 C2 C3 116.1(5) . . ?
C1 C2 C7 124.8(4) . . ?
C3 C2 C7 119.1(5) . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C15 N3 C26 113.0(4) . . ?
C15 N3 Pt1 128.8(3) . . ?
C26 N3 Pt1 118.1(3) . . ?
C4 C3 C2 122.6(5) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 C8 121.2(5) . . ?
C3 C4 C8 119.5(5) . . ?
N2 C7 C2 128.2(5) . . ?
N2 C7 H7 115.9 . . ?
C2 C7 H7 115.9 . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 C14 135.7(5) . . ?
C1 C6 C14 104.9(4) . . ?
C13 C14 C9 118.9(5) . . ?
C13 C14 C6 136.6(5) . . ?
C9 C14 C6 104.5(4) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 124.9(5) . . ?
N1 C9 C14 112.8(4) . . ?
C10 C9 C14 122.3(5) . . ?
C11 C10 C9 116.0(4) . . ?
C11 C10 C15 121.7(4) . . ?
C9 C10 C15 122.3(5) . . ?
C12 C11 C10 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 C16 120.4(5) . . ?
C13 C12 C16 119.3(5) . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N3 C15 C10 126.5(5) . . ?
N3 C15 H15 116.7 . . ?
C10 C15 H15 116.7 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C22 C17 117.2(4) . . ?
C21 C22 C25 114.9(4) . . ?
C17 C22 C25 127.9(4) . . ?
C18 C17 C22 119.1(5) . . ?
C18 C17 N2 112.9(4) . . ?
C22 C17 N2 128.0(4) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 C23 120.4(4) . . ?
C17 C18 C23 118.6(4) . . ?
C18 C19 C20 121.4(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 117.0(5) . . ?
C21 C20 C24 121.8(5) . . ?
C19 C20 C24 121.2(5) . . ?
C22 C21 C20 124.4(5) . . ?
C22 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?
C18 C23 Pt1 109.6(3) . . ?
C18 C23 H23A 109.7 . . ?
Pt1 C23 H23A 109.7 . . ?
C18 C23 H23B 109.7 . . ?
Pt1 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C26 C31 121.6(4) . . ?
C27 C26 N3 120.0(4) . . ?
C31 C26 N3 118.3(4) . . ?
C28 C27 C26 117.2(5) . . ?
C28 C27 C32 120.8(5) . . ?
C26 C27 C32 122.0(4) . . ?
C29 C28 C27 122.8(5) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C30 C29 C28 117.6(5) . . ?
C30 C29 C33 120.3(5) . . ?
C28 C29 C33 122.1(5) . . ?
C31 C30 C29 122.2(5) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C26 118.6(5) . . ?
C30 C31 C34 121.0(5) . . ?
C26 C31 C34 120.4(4) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
C2 C1 N1 C9 179.4(5) . . . . ?
C6 C1 N1 C9 0.2(6) . . . . ?
C2 C1 N1 Pt1 -1.5(7) . . . . ?
C6 C1 N1 Pt1 179.3(3) . . . . ?
N1 C1 C2 C3 -178.5(4) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
N1 C1 C2 C7 0.9(8) . . . . ?
C6 C1 C2 C7 -180.0(5) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C7 C2 C3 C4 -178.0(5) . . . . ?
C6 C5 C4 C3 2.9(7) . . . . ?
C6 C5 C4 C8 -177.8(4) . . . . ?
C2 C3 C4 C5 -3.3(8) . . . . ?
C2 C3 C4 C8 177.4(5) . . . . ?
C17 N2 C7 C2 -180.0(5) . . . . ?
Pt1 N2 C7 C2 1.0(7) . . . . ?
C1 C2 C7 N2 -0.7(8) . . . . ?
C3 C2 C7 N2 178.7(5) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C4 C5 C6 C14 177.0(5) . . . . ?
N1 C1 C6 C5 178.3(4) . . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
N1 C1 C6 C14 -0.1(5) . . . . ?
C2 C1 C6 C14 -179.4(4) . . . . ?
C5 C6 C14 C13 2.3(10) . . . . ?
C1 C6 C14 C13 -179.6(6) . . . . ?
C5 C6 C14 C9 -178.1(5) . . . . ?
C1 C6 C14 C9 0.0(5) . . . . ?
C1 N1 C9 C10 -179.1(4) . . . . ?
Pt1 N1 C9 C10 1.9(7) . . . . ?
C1 N1 C9 C14 -0.2(6) . . . . ?
Pt1 N1 C9 C14 -179.3(3) . . . . ?
C13 C14 C9 N1 179.8(4) . . . . ?
C6 C14 C9 N1 0.2(6) . . . . ?
C13 C14 C9 C10 -1.3(7) . . . . ?
C6 C14 C9 C10 179.0(4) . . . . ?
N1 C9 C10 C11 178.8(5) . . . . ?
C14 C9 C10 C11 0.1(7) . . . . ?
N1 C9 C10 C15 -3.4(8) . . . . ?
C14 C9 C10 C15 177.9(5) . . . . ?
C9 C10 C11 C12 1.0(7) . . . . ?
C15 C10 C11 C12 -176.8(5) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C10 C11 C12 C16 178.7(5) . . . . ?
C9 C14 C13 C12 1.5(7) . . . . ?
C6 C14 C13 C12 -179.0(5) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C16 C12 C13 C14 -180.0(5) . . . . ?
C26 N3 C15 C10 -174.5(5) . . . . ?
Pt1 N3 C15 C10 1.4(7) . . . . ?
C11 C10 C15 N3 179.4(5) . . . . ?
C9 C10 C15 N3 1.7(8) . . . . ?
C21 C22 C17 C18 -1.0(7) . . . . ?
C25 C22 C17 C18 -179.0(5) . . . . ?
C21 C22 C17 N2 177.4(5) . . . . ?
C25 C22 C17 N2 -0.6(8) . . . . ?
C7 N2 C17 C18 -178.7(4) . . . . ?
Pt1 N2 C17 C18 0.4(5) . . . . ?
C7 N2 C17 C22 2.8(8) . . . . ?
Pt1 N2 C17 C22 -178.1(4) . . . . ?
C22 C17 C18 C19 1.2(7) . . . . ?
N2 C17 C18 C19 -177.5(4) . . . . ?
C22 C17 C18 C23 179.0(4) . . . . ?
N2 C17 C18 C23 0.4(6) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C23 C18 C19 C20 -178.3(5) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C18 C19 C20 C24 178.1(5) . . . . ?
C17 C22 C21 C20 0.2(8) . . . . ?
C25 C22 C21 C20 178.4(5) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C24 C20 C21 C22 -177.9(5) . . . . ?
C19 C18 C23 Pt1 176.9(4) . . . . ?
C17 C18 C23 Pt1 -0.9(6) . . . . ?
C15 N3 C26 C27 -93.2(5) . . . . ?
Pt1 N3 C26 C27 90.4(5) . . . . ?
C15 N3 C26 C31 91.2(5) . . . . ?
Pt1 N3 C26 C31 -85.2(5) . . . . ?
C31 C26 C27 C28 0.4(7) . . . . ?
N3 C26 C27 C28 -175.1(4) . . . . ?
C31 C26 C27 C32 179.5(5) . . . . ?
N3 C26 C27 C32 4.0(7) . . . . ?
C26 C27 C28 C29 -1.2(8) . . . . ?
C32 C27 C28 C29 179.7(5) . . . . ?
C27 C28 C29 C30 1.0(8) . . . . ?
C27 C28 C29 C33 -180.0(5) . . . . ?
C28 C29 C30 C31 0.0(8) . . . . ?
C33 C29 C30 C31 -179.0(5) . . . . ?
C29 C30 C31 C26 -0.8(8) . . . . ?
C29 C30 C31 C34 178.8(5) . . . . ?
C27 C26 C31 C30 0.6(8) . . . . ?
N3 C26 C31 C30 176.2(5) . . . . ?
C27 C26 C31 C34 -179.0(5) . . . . ?
N3 C26 C31 C34 -3.5(7) . . . . ?

_refine_diff_density_max         1.351
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.169

_shelxl_version_number           2013-4




#===END


