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

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

data_02177m
_database_code_depnum_ccdc_archive 'CCDC 1035788'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 N, C5 H3 N4 Pt1'
_chemical_formula_sum            'C21 H39 N5 Pt'
_chemical_formula_weight         556.66

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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

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

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

_cell_length_a                   14.0744(6)
_cell_length_b                   14.0744(6)
_cell_length_c                   12.4525(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2466.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2807
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    5.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_diffrn_ambient_temperature      173(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13264
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_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             2183
_reflns_number_gt                2024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2183
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0420
_refine_ls_wR_factor_gt          0.0412
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.80660(2) 0.19340(2) 0.2500 0.02697(9) Uani 1 2 d S T P . .
C2 C 0.8140(4) 0.1929(4) 0.4099(4) 0.0350(10) Uani 1 1 d . . . . .
N1 N 0.6499(3) 0.3501(3) 0.2500 0.0406(15) Uani 1 2 d S T P . .
N2 N 0.8213(3) 0.1879(3) 0.5020(4) 0.0477(11) Uani 1 1 d . . . . .
C1 C 0.7074(3) 0.2926(3) 0.2500 0.0360(17) Uani 1 2 d S T P . .
C3 C 0.9060(3) 0.0940(3) 0.2500 0.0260(13) Uani 1 2 d S T P . .
N3 N 0.9636(3) 0.0364(3) 0.2500 0.0372(14) Uani 1 2 d S T P . .
C4 C 0.5777(3) 0.4223(3) 0.2500 0.056(2) Uani 1 2 d S T P . .
H4A H 0.5276 0.4050 0.1990 0.084 Uiso 0.5 1 calc R U P . .
H4B H 0.6058 0.4832 0.2289 0.084 Uiso 0.5 1 calc R U P . .
H4C H 0.5505 0.4279 0.3222 0.084 Uiso 0.5 1 calc R U P . .
C6 C 0.5766(4) 0.2354(4) 0.6094(4) 0.0359(14) Uani 1 1 d . . . . .
H6A H 0.5820 0.2828 0.5510 0.043 Uiso 1 1 calc R U . . .
H6B H 0.5159 0.2467 0.6476 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6590(3) 0.2474(3) 0.6872(4) 0.0251(11) Uani 1 1 d . . . . .
H5A H 0.7191 0.2426 0.6462 0.030 Uiso 1 1 calc R U . . .
H5B H 0.6576 0.1940 0.7389 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4923(3) 0.2810(3) 0.9897(4) 0.0338(11) Uani 1 1 d . . . . .
H11A H 0.5027 0.3430 1.0254 0.041 Uiso 1 1 calc R U . . .
H11B H 0.4298 0.2833 0.9533 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4986(5) 0.1221(4) 0.4798(5) 0.064(2) Uani 1 1 d . . . . .
H8A H 0.5012 0.0572 0.4514 0.096 Uiso 1 1 calc R U . . .
H8B H 0.4368 0.1329 0.5139 0.096 Uiso 1 1 calc R U . . .
H8C H 0.5072 0.1676 0.4210 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5699(4) 0.2651(4) 0.9064(4) 0.0355(14) Uani 1 1 d . . . . .
H10A H 0.6320 0.2594 0.9432 0.043 Uiso 1 1 calc R U . . .
H10B H 0.5576 0.2047 0.8681 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5767(4) 0.1356(4) 0.5619(5) 0.0381(14) Uani 1 1 d . . . . .
H7A H 0.6389 0.1234 0.5275 0.046 Uiso 1 1 calc R U . . .
H7B H 0.5684 0.0887 0.6205 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4909(4) 0.2033(4) 1.0736(4) 0.0441(15) Uani 1 1 d . . . . .
H12A H 0.4402 0.2160 1.1255 0.066 Uiso 1 1 calc R U . . .
H12B H 0.4794 0.1420 1.0387 0.066 Uiso 1 1 calc R U . . .
H12C H 0.5522 0.2016 1.1108 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5743(3) 0.3457(3) 0.8258(4) 0.0287(11) Uani 1 1 d . . . . .
H9A H 0.5767 0.4067 0.8652 0.034 Uiso 1 1 calc R U . . .
H9B H 0.5153 0.3453 0.7824 0.034 Uiso 1 1 calc R U . . .
N4 N 0.6600(2) 0.3400(2) 0.7500 0.0228(11) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.974(7) . ?
Pt1 C3 1.979(6) . ?
Pt1 C2 1.994(5) 8_665 ?
Pt1 C2 1.994(5) . ?
C2 N2 1.153(7) . ?
N1 C1 1.144(8) . ?
N1 C4 1.437(9) . ?
C3 N3 1.146(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 C5 1.520(7) . ?
C6 C7 1.525(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 N4 1.521(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 C12 1.512(7) . ?
C11 C10 1.523(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 C7 1.513(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C9 1.516(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 N4 1.534(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N4 C5 1.521(5) 8_666 ?
N4 C9 1.534(5) 8_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C3 180.0 . . ?
C1 Pt1 C2 92.28(14) . 8_665 ?
C3 Pt1 C2 87.72(14) . 8_665 ?
C1 Pt1 C2 92.27(14) . . ?
C3 Pt1 C2 87.73(14) . . ?
C2 Pt1 C2 175.4(3) 8_665 . ?
N2 C2 Pt1 176.1(5) . . ?
C1 N1 C4 180.0(5) . . ?
N1 C1 Pt1 180.0(5) . . ?
N3 C3 Pt1 180.0(5) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 C7 110.4(4) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C5 N4 115.4(4) . . ?
C6 C5 H5A 108.4 . . ?
N4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
N4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C12 C11 C10 111.9(4) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 C11 111.7(4) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C8 C7 C6 112.1(5) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C9 N4 113.6(4) . . ?
C10 C9 H9A 108.8 . . ?
N4 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N4 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C5 N4 C5 106.3(5) . 8_666 ?
C5 N4 C9 110.7(3) . . ?
C5 N4 C9 110.9(3) 8_666 . ?
C5 N4 C9 110.9(3) . 8_666 ?
C5 N4 C9 110.7(3) 8_666 8_666 ?
C9 N4 C9 107.3(5) . 8_666 ?

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
C7 C6 C5 N4 -173.0(4) . . . . ?
C12 C11 C10 C9 -177.1(5) . . . . ?
C5 C6 C7 C8 -177.2(5) . . . . ?
C11 C10 C9 N4 171.9(4) . . . . ?
C6 C5 N4 C5 -174.3(5) . . . 8_666 ?
C6 C5 N4 C9 65.2(5) . . . . ?
C6 C5 N4 C9 -53.8(5) . . . 8_666 ?
C10 C9 N4 C5 58.9(5) . . . . ?
C10 C9 N4 C5 -58.9(5) . . . 8_666 ?
C10 C9 N4 C9 -180.0(5) . . . 8_666 ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.082


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, Diethylether'
####################################################################### 
# 
# 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_03011x
_database_code_depnum_ccdc_archive 'CCDC 1035789'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 N, C10 H11 N4 Pt'
_chemical_formula_sum            'C26 H47 N5 Pt'
_chemical_formula_weight         624.77

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

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

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

_cell_length_a                   13.8830(11)
_cell_length_b                   12.4658(10)
_cell_length_c                   17.7056(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.6250(10)
_cell_angle_gamma                90
_cell_volume                     2903.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2867
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.54

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    4.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_diffrn_ambient_temperature      223(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 SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23652
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.548
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6647
_reflns_number_gt                4952
_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       'SMART, Bruker'
_computing_cell_refinement       'SMART, Bruker'
_computing_data_reduction        'SMART, Bruker'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6647
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_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 0.23655(2) -0.05190(2) 0.80478(2) 0.04114(6) Uani 1 1 d . . . . .
C2 C 0.2592(3) -0.0751(3) 0.7000(2) 0.0549(11) Uani 1 1 d . . . . .
C26 C 0.3980(4) 0.2266(4) 0.5236(3) 0.0792(14) Uani 1 1 d . . . . .
H26A H 0.4447 0.1786 0.5097 0.119 Uiso 1 1 calc R U . . .
H26B H 0.3786 0.2842 0.4848 0.119 Uiso 1 1 calc R U . . .
H26C H 0.4307 0.2566 0.5761 0.119 Uiso 1 1 calc R U . . .
N5 N 0.0507(2) 0.2316(2) 0.56269(15) 0.0385(6) Uani 1 1 d . . . . .
C15 C -0.0326(3) 0.1500(3) 0.5583(2) 0.0426(8) Uani 1 1 d . . . . .
H15A H -0.0513 0.1151 0.5060 0.051 Uiso 1 1 calc R U . . .
H15B H -0.0043 0.0947 0.5986 0.051 Uiso 1 1 calc R U . . .
C21 C -0.0787(4) 0.3952(3) 0.3711(2) 0.0591(11) Uani 1 1 d . . . . .
H21A H -0.1295 0.4284 0.3914 0.071 Uiso 1 1 calc R U . . .
H21B H -0.0231 0.4466 0.3782 0.071 Uiso 1 1 calc R U . . .
C16 C -0.1287(3) 0.1932(3) 0.5705(2) 0.0481(9) Uani 1 1 d . . . . .
H16A H -0.1612 0.2451 0.5285 0.058 Uiso 1 1 calc R U . . .
H16B H -0.1119 0.2299 0.6221 0.058 Uiso 1 1 calc R U . . .
N2 N 0.2703(4) -0.0856(4) 0.6399(2) 0.0872(13) Uani 1 1 d . . . . .
C14 C 0.2688(4) 0.3371(4) 0.7930(2) 0.0804(14) Uani 1 1 d . . . . .
H14A H 0.2945 0.3702 0.8453 0.121 Uiso 1 1 calc R U . . .
H14B H 0.3238 0.3004 0.7811 0.121 Uiso 1 1 calc R U . . .
H14C H 0.2409 0.3920 0.7532 0.121 Uiso 1 1 calc R U . . .
C1 C 0.3816(3) -0.0282(3) 0.8544(2) 0.0459(9) Uani 1 1 d . . . . .
N1 N 0.4664(3) -0.0090(3) 0.87902(19) 0.0546(8) Uani 1 1 d . . . . .
C22 C -0.1265(4) 0.3714(4) 0.2833(2) 0.0757(14) Uani 1 1 d . . . . .
H22A H -0.1517 0.4376 0.2549 0.114 Uiso 1 1 calc R U . . .
H22B H -0.0761 0.3399 0.2627 0.114 Uiso 1 1 calc R U . . .
H22C H -0.1825 0.3217 0.2759 0.114 Uiso 1 1 calc R U . . .
C19 C 0.0109(3) 0.3251(2) 0.50665(17) 0.0413(8) Uani 1 1 d . . . . .
H19A H 0.0673 0.3745 0.5110 0.050 Uiso 1 1 calc R U . . .
H19B H -0.0396 0.3637 0.5244 0.050 Uiso 1 1 calc R U . . .
C17 C -0.2010(3) 0.1003(3) 0.5681(2) 0.0494(9) Uani 1 1 d . . . . .
H17A H -0.2143 0.0618 0.5175 0.059 Uiso 1 1 calc R U . . .
H17B H -0.1685 0.0501 0.6113 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1430(4) 0.2026(3) 0.7122(2) 0.0649(12) Uani 1 1 d . . . . .
H12A H 0.1975 0.1651 0.6988 0.078 Uiso 1 1 calc R U . . .
H12B H 0.0934 0.1488 0.7162 0.078 Uiso 1 1 calc R U . . .
C11 C 0.0915(3) 0.2809(3) 0.64584(18) 0.0423(8) Uani 1 1 d . . . . .
H11B H 0.1404 0.3373 0.6449 0.051 Uiso 1 1 calc R U . . .
H11A H 0.0350 0.3152 0.6584 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1337(3) 0.1713(3) 0.5407(2) 0.0440(8) Uani 1 1 d . . . . .
H23A H 0.1544 0.1092 0.5762 0.053 Uiso 1 1 calc R U . . .
H23B H 0.1046 0.1439 0.4862 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5727(3) 0.0210(4) 0.8975(2) 0.0611(11) Uani 1 1 d . . . . .
H5A H 0.6132 -0.0186 0.9457 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2277(3) 0.2362(3) 0.5453(2) 0.0532(10) Uani 1 1 d . . . . .
H24A H 0.2578 0.2646 0.5993 0.064 Uiso 1 1 calc R U . . .
H24B H 0.2091 0.2969 0.5083 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6095(4) -0.0088(4) 0.8298(3) 0.0727(13) Uani 1 1 d . . . . .
H10A H 0.5962 -0.0851 0.8179 0.087 Uiso 1 1 calc R U . . .
H10B H 0.6831 0.0023 0.8458 0.087 Uiso 1 1 calc R U . . .
C25 C 0.3046(3) 0.1653(3) 0.5238(3) 0.0611(11) Uani 1 1 d . . . . .
H25A H 0.3247 0.1064 0.5623 0.073 Uiso 1 1 calc R U . . .
H25B H 0.2726 0.1340 0.4710 0.073 Uiso 1 1 calc R U . . .
C20 C -0.0377(3) 0.2950(3) 0.41908(19) 0.0500(9) Uani 1 1 d . . . . .
H20A H 0.0129 0.2609 0.3990 0.060 Uiso 1 1 calc R U . . .
H20B H -0.0931 0.2438 0.4136 0.060 Uiso 1 1 calc R U . . .
C18 C -0.3015(3) 0.1379(4) 0.5764(3) 0.0723(13) Uani 1 1 d . . . . .
H18A H -0.3450 0.0764 0.5745 0.108 Uiso 1 1 calc R U . . .
H18B H -0.2889 0.1748 0.6268 0.108 Uiso 1 1 calc R U . . .
H18C H -0.3346 0.1864 0.5330 0.108 Uiso 1 1 calc R U . . .
N3 N 0.0051(3) -0.0754(3) 0.7105(2) 0.0742(11) Uani 1 1 d . . . . .
C13 C 0.1874(3) 0.2581(3) 0.7924(2) 0.0615(11) Uani 1 1 d . . . . .
H13A H 0.1328 0.2954 0.8057 0.074 Uiso 1 1 calc R U . . .
H13B H 0.2157 0.2039 0.8335 0.074 Uiso 1 1 calc R U . . .
C3 C 0.0897(3) -0.0691(3) 0.7480(2) 0.0504(9) Uani 1 1 d . . . . .
C4 C 0.2084(3) -0.0253(3) 0.9070(2) 0.0436(8) Uani 1 1 d . . . . .
C9 C 0.5595(5) 0.0553(5) 0.7559(3) 0.0964(19) Uani 1 1 d . . . . .
H9A H 0.4872 0.0368 0.7353 0.116 Uiso 1 1 calc R U . . .
H9B H 0.5905 0.0372 0.7149 0.116 Uiso 1 1 calc R U . . .
N4 N 0.1922(3) -0.0066(3) 0.9654(2) 0.0614(9) Uani 1 1 d . . . . .
C8 C 0.5708(6) 0.1767(5) 0.7732(4) 0.121(2) Uani 1 1 d . . . . .
H8A H 0.6423 0.1973 0.7856 0.146 Uiso 1 1 calc R U . . .
H8B H 0.5313 0.2165 0.7257 0.146 Uiso 1 1 calc R U . . .
C7 C 0.5341(5) 0.2066(4) 0.8432(4) 0.112(2) Uani 1 1 d . . . . .
H7A H 0.5492 0.2823 0.8568 0.135 Uiso 1 1 calc R U . . .
H7B H 0.4603 0.1970 0.8277 0.135 Uiso 1 1 calc R U . . .
C6 C 0.5841(4) 0.1389(4) 0.9145(3) 0.0839(15) Uani 1 1 d . . . . .
H6A H 0.5548 0.1562 0.9566 0.101 Uiso 1 1 calc R U . . .
H6B H 0.6567 0.1567 0.9344 0.101 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.946(4) . ?
Pt1 C3 1.976(4) . ?
Pt1 C4 1.998(4) . ?
Pt1 C2 1.998(4) . ?
C2 N2 1.131(4) . ?
C26 C25 1.506(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
N5 C19 1.515(4) . ?
N5 C15 1.524(4) . ?
N5 C23 1.527(4) . ?
N5 C11 1.528(4) . ?
C15 C16 1.516(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C21 C22 1.512(5) . ?
C21 C20 1.515(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C16 C17 1.525(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C14 C13 1.496(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C1 N1 1.143(5) . ?
N1 C5 1.455(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C19 C20 1.527(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C17 C18 1.522(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C12 C11 1.520(5) . ?
C12 C13 1.522(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11A 0.9800 . ?
C23 C24 1.515(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C5 C10 1.492(5) . ?
C5 C6 1.499(6) . ?
C5 H5A 0.9900 . ?
C24 C25 1.524(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C10 C9 1.501(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
N3 C3 1.153(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C4 N4 1.150(4) . ?
C9 C8 1.542(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C8 C7 1.529(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C7 C6 1.492(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 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
C1 Pt1 C3 175.81(14) . . ?
C1 Pt1 C4 92.28(15) . . ?
C3 Pt1 C4 90.60(16) . . ?
C1 Pt1 C2 89.65(15) . . ?
C3 Pt1 C2 87.39(16) . . ?
C4 Pt1 C2 177.50(14) . . ?
N2 C2 Pt1 178.0(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 N5 C15 111.6(3) . . ?
C19 N5 C23 111.0(2) . . ?
C15 N5 C23 106.3(2) . . ?
C19 N5 C11 105.5(2) . . ?
C15 N5 C11 111.1(2) . . ?
C23 N5 C11 111.5(3) . . ?
C16 C15 N5 116.3(3) . . ?
C16 C15 H15A 108.2 . . ?
N5 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
N5 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C22 C21 C20 112.2(3) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C15 C16 C17 109.1(3) . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C1 Pt1 174.9(3) . . ?
C1 N1 C5 170.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C19 C20 115.2(3) . . ?
N5 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
N5 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C18 C17 C16 112.2(3) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C11 C12 C13 112.3(3) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C11 N5 115.1(3) . . ?
C12 C11 H11B 108.5 . . ?
N5 C11 H11B 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N5 C11 H11A 108.5 . . ?
H11B C11 H11A 107.5 . . ?
C24 C23 N5 115.5(3) . . ?
C24 C23 H23A 108.4 . . ?
N5 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
N5 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
N1 C5 C10 109.8(3) . . ?
N1 C5 C6 109.4(4) . . ?
C10 C5 C6 111.3(4) . . ?
N1 C5 H5A 108.8 . . ?
C10 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C23 C24 C25 109.7(3) . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C5 C10 C9 112.8(4) . . ?
C5 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C5 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C26 C25 C24 112.2(4) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C21 C20 C19 109.4(3) . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C13 C12 112.8(3) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N3 C3 Pt1 175.3(4) . . ?
N4 C4 Pt1 177.9(3) . . ?
C10 C9 C8 111.1(5) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C7 C8 C9 111.2(5) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C6 C7 C8 111.2(5) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C6 C5 113.2(4) . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?

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
C19 N5 C15 C16 -53.4(4) . . . . ?
C23 N5 C15 C16 -174.6(3) . . . . ?
C11 N5 C15 C16 64.0(4) . . . . ?
N5 C15 C16 C17 -177.4(3) . . . . ?
C15 N5 C19 C20 -57.3(4) . . . . ?
C23 N5 C19 C20 61.0(4) . . . . ?
C11 N5 C19 C20 -178.0(3) . . . . ?
C15 C16 C17 C18 -177.5(3) . . . . ?
C13 C12 C11 N5 176.5(3) . . . . ?
C19 N5 C11 C12 -175.8(3) . . . . ?
C15 N5 C11 C12 63.2(4) . . . . ?
C23 N5 C11 C12 -55.1(4) . . . . ?
C19 N5 C23 C24 61.5(4) . . . . ?
C15 N5 C23 C24 -177.0(3) . . . . ?
C11 N5 C23 C24 -55.8(4) . . . . ?
N5 C23 C24 C25 178.6(3) . . . . ?
N1 C5 C10 C9 66.7(5) . . . . ?
C6 C5 C10 C9 -54.6(6) . . . . ?
C23 C24 C25 C26 177.3(4) . . . . ?
C22 C21 C20 C19 179.1(4) . . . . ?
N5 C19 C20 C21 177.1(3) . . . . ?
C11 C12 C13 C14 -62.3(5) . . . . ?
C5 C10 C9 C8 54.2(6) . . . . ?
C10 C9 C8 C7 -52.8(7) . . . . ?
C9 C8 C7 C6 52.7(7) . . . . ?
C8 C7 C6 C5 -54.1(6) . . . . ?
N1 C5 C6 C7 -66.8(5) . . . . ?
C10 C5 C6 C7 54.6(6) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.111


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, diethylether'
####################################################################### 
# 
# 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_03171a
_database_code_depnum_ccdc_archive 'CCDC 1035790'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 N, C10 H11 N4 Pt'
_chemical_formula_sum            'C26 H47 N5 Pt'
_chemical_formula_weight         624.77

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                   9.737(7)
_cell_length_b                   12.790(10)
_cell_length_c                   13.612(10)
_cell_angle_alpha                105.497(12)
_cell_angle_beta                 105.990(12)
_cell_angle_gamma                109.101(12)
_cell_volume                     1415.7(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    965
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21555
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_process_details   
'TWINABS, V1.02; R. Blessing, 1995; G. Sheldrick, 2002'
_diffrn_ambient_temperature      173(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 SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5037
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.693
_diffrn_reflns_theta_max         25.168
_diffrn_reflns_theta_full        25.168
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5037
_reflns_number_gt                3719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1425P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5037
_refine_ls_number_parameters     260
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2108
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.59441(7) 0.31040(5) 0.68681(5) 0.0304(2) Uani 1 1 d . U . . .
N1 N 0.7736(15) 0.4041(11) 0.9417(11) 0.033(3) Uani 1 1 d . U . . .
N2 N 0.2855(16) 0.1614(12) 0.7044(12) 0.047(4) Uani 1 1 d . . . . .
N3 N 0.4232(16) 0.2082(12) 0.4307(11) 0.042(3) Uani 1 1 d . . . . .
N4 N 0.8989(16) 0.4692(11) 0.6686(11) 0.041(3) Uani 1 1 d . . . . .
N5 N 0.9425(14) 0.2119(10) 0.3937(10) 0.030(3) Uani 1 1 d . . . . .
C1 C 0.7040(18) 0.3717(13) 0.8474(13) 0.032(3) Uani 1 1 d . U . . .
C2 C 0.398(2) 0.2129(13) 0.6962(13) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.4897(19) 0.2460(12) 0.5224(14) 0.034(2) Uani 1 1 d . . . . .
C4 C 0.786(2) 0.4098(13) 0.6730(13) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.8522(17) 0.4488(13) 1.0610(11) 0.030(3) Uani 1 1 d . . . . .
H5A H 0.9527 0.4387 1.0791 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7493(17) 0.3775(12) 1.1073(13) 0.031(3) Uani 1 1 d . . . . .
H6A H 0.8107 0.4003 1.1870 0.037 Uiso 1 1 calc R U . . .
H6B H 0.7156 0.2905 1.0676 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6047(19) 0.4022(14) 1.0937(14) 0.038(4) Uani 1 1 d . . . . .
H7A H 0.5424 0.3598 1.1292 0.045 Uiso 1 1 calc R U . . .
H7B H 0.5369 0.3702 1.0136 0.045 Uiso 1 1 calc R U . . .
C8 C 0.651(2) 0.5369(14) 1.1460(14) 0.041(4) Uani 1 1 d . . . . .
H8A H 0.5534 0.5500 1.1326 0.049 Uiso 1 1 calc R U . . .
H8B H 0.7096 0.5675 1.2273 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7519(18) 0.6056(14) 1.0976(13) 0.036(4) Uani 1 1 d . . . . .
H9A H 0.6891 0.5812 1.0178 0.044 Uiso 1 1 calc R U . . .
H9B H 0.7854 0.6929 1.1358 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8944(19) 0.5821(13) 1.1105(13) 0.036(4) Uani 1 1 d . . . . .
H10A H 0.9634 0.6159 1.1905 0.043 Uiso 1 1 calc R U . . .
H10B H 0.9548 0.6238 1.0738 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7778(18) 0.2040(12) 0.3342(12) 0.0327(18) Uani 1 1 d . . . . .
H11A H 0.7387 0.2324 0.3911 0.039 Uiso 1 1 calc R U . . .
H11B H 0.7896 0.2597 0.2955 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6536(18) 0.0800(13) 0.2506(13) 0.041(4) Uani 1 1 d . . . . .
H12A H 0.6944 0.0466 0.1968 0.049 Uiso 1 1 calc R U . . .
H12B H 0.6293 0.0253 0.2894 0.049 Uiso 1 1 calc R U . . .
C13 C 0.507(2) 0.0885(15) 0.1907(15) 0.045(4) Uani 1 1 d . . . . .
H13A H 0.5343 0.1480 0.1570 0.054 Uiso 1 1 calc R U . . .
H13B H 0.4643 0.1180 0.2448 0.054 Uiso 1 1 calc R U . . .
C14 C 0.379(2) -0.0320(17) 0.0994(16) 0.059(5) Uani 1 1 d . . . . .
H14A H 0.2853 -0.0213 0.0628 0.089 Uiso 1 1 calc R U . . .
H14B H 0.4192 -0.0609 0.0446 0.089 Uiso 1 1 calc R U . . .
H14C H 0.3493 -0.0908 0.1324 0.089 Uiso 1 1 calc R U . . .
C15 C 0.9329(19) 0.1347(12) 0.4644(12) 0.0327(18) Uani 1 1 d . . . . .
H15A H 0.8715 0.0489 0.4131 0.039 Uiso 1 1 calc R U . . .
H15B H 1.0416 0.1466 0.5055 0.039 Uiso 1 1 calc R U . . .
C16 C 0.860(2) 0.1594(14) 0.5459(14) 0.042(4) Uani 1 1 d . . . . .
H16A H 0.7505 0.1469 0.5067 0.050 Uiso 1 1 calc R U . . .
H16B H 0.9219 0.2441 0.6000 0.050 Uiso 1 1 calc R U . . .
C17 C 0.859(2) 0.0764(14) 0.6056(13) 0.040(4) Uani 1 1 d . . . . .
H17A H 0.7961 -0.0077 0.5503 0.049 Uiso 1 1 calc R U . . .
H17B H 0.9690 0.0874 0.6412 0.049 Uiso 1 1 calc R U . . .
C18 C 0.794(2) 0.0941(15) 0.6907(15) 0.054(5) Uani 1 1 d . . . . .
H18A H 0.7975 0.0367 0.7256 0.080 Uiso 1 1 calc R U . . .
H18B H 0.8573 0.1764 0.7473 0.080 Uiso 1 1 calc R U . . .
H18C H 0.6841 0.0812 0.6561 0.080 Uiso 1 1 calc R U . . .
C19 C 1.0435(18) 0.3443(12) 0.4667(12) 0.0327(18) Uani 1 1 d . . . . .
H19A H 1.0007 0.3681 0.5226 0.039 Uiso 1 1 calc R U . . .
H19B H 1.0341 0.3912 0.4201 0.039 Uiso 1 1 calc R U . . .
C20 C 1.2187(18) 0.3784(13) 0.5273(13) 0.037(4) Uani 1 1 d . . . . .
H20A H 1.2640 0.3546 0.4731 0.044 Uiso 1 1 calc R U . . .
H20B H 1.2316 0.3362 0.5781 0.044 Uiso 1 1 calc R U . . .
C21 C 1.3044(17) 0.5149(11) 0.5936(12) 0.033(3) Uani 1 1 d . . . . .
H21A H 1.2870 0.5561 0.5425 0.040 Uiso 1 1 calc R U . . .
H21B H 1.2596 0.5375 0.6486 0.040 Uiso 1 1 calc R U . . .
C22 C 1.4813(19) 0.5562(14) 0.6537(14) 0.045(4) Uani 1 1 d . . . . .
H22A H 1.5330 0.6436 0.6953 0.067 Uiso 1 1 calc R U . . .
H22B H 1.4988 0.5165 0.7053 0.067 Uiso 1 1 calc R U . . .
H22C H 1.5262 0.5351 0.5993 0.067 Uiso 1 1 calc R U . . .
C23 C 1.0072(19) 0.1621(12) 0.3133(12) 0.0327(18) Uani 1 1 d . . . . .
H23A H 0.9369 0.0752 0.2704 0.039 Uiso 1 1 calc R U . . .
H23B H 1.1128 0.1700 0.3563 0.039 Uiso 1 1 calc R U . . .
C24 C 1.023(2) 0.2220(14) 0.2329(13) 0.044(4) Uani 1 1 d . . . . .
H24A H 1.0901 0.3096 0.2740 0.053 Uiso 1 1 calc R U . . .
H24B H 0.9170 0.2099 0.1849 0.053 Uiso 1 1 calc R U . . .
C25 C 1.099(2) 0.1655(15) 0.1608(15) 0.048(4) Uani 1 1 d . . . . .
H25A H 1.2031 0.1763 0.2092 0.057 Uiso 1 1 calc R U . . .
H25B H 1.0301 0.0782 0.1191 0.057 Uiso 1 1 calc R U . . .
C26 C 1.118(3) 0.2263(19) 0.0791(16) 0.066(6) Uani 1 1 d . . . . .
H26A H 1.1665 0.1905 0.0336 0.098 Uiso 1 1 calc R U . . .
H26B H 1.0146 0.2147 0.0309 0.098 Uiso 1 1 calc R U . . .
H26C H 1.1872 0.3126 0.1208 0.098 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.945(16) . ?
Pt1 C2 1.972(17) . ?
Pt1 C4 1.976(17) . ?
Pt1 C3 1.983(17) . ?
N1 C1 1.153(19) . ?
N1 C5 1.443(19) . ?
N2 C2 1.131(19) . ?
N3 C3 1.113(19) . ?
N4 C4 1.141(19) . ?
N5 C23 1.506(18) . ?
N5 C19 1.515(17) . ?
N5 C11 1.539(18) . ?
N5 C15 1.551(17) . ?
C5 C6 1.51(2) . ?
C5 C10 1.52(2) . ?
C5 H5A 1.0000 . ?
C6 C7 1.51(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.53(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.51(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.49(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.51(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.49(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.53(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.49(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.499(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.47(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.52(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.532(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.52(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.51(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.55(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.54(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C1 Pt1 C2 89.9(6) . . ?
C1 Pt1 C4 91.8(6) . . ?
C2 Pt1 C4 177.7(6) . . ?
C1 Pt1 C3 177.6(6) . . ?
C2 Pt1 C3 91.5(6) . . ?
C4 Pt1 C3 86.9(6) . . ?
C1 N1 C5 175.5(14) . . ?
C23 N5 C19 113.3(11) . . ?
C23 N5 C11 112.4(11) . . ?
C19 N5 C11 104.5(10) . . ?
C23 N5 C15 105.3(10) . . ?
C19 N5 C15 111.1(11) . . ?
C11 N5 C15 110.4(11) . . ?
N1 C1 Pt1 176.1(13) . . ?
N2 C2 Pt1 177.1(13) . . ?
N3 C3 Pt1 176.2(14) . . ?
N4 C4 Pt1 177.8(15) . . ?
N1 C5 C6 110.5(12) . . ?
N1 C5 C10 108.9(12) . . ?
C6 C5 C10 112.2(12) . . ?
N1 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C10 C5 H5A 108.4 . . ?
C5 C6 C7 110.0(12) . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 C8 111.6(13) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 111.0(13) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 110.8(13) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C5 112.5(13) . . ?
C9 C10 H10A 109.1 . . ?
C5 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C5 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 N5 115.5(11) . . ?
C12 C11 H11A 108.4 . . ?
N5 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
N5 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C11 109.5(13) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 112.8(14) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N5 116.4(11) . . ?
C16 C15 H15A 108.2 . . ?
N5 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
N5 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 C17 109.3(12) . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C16 114.5(13) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C20 114.9(11) . . ?
N5 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
N5 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 108.3(12) . . ?
C19 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C22 C21 C20 111.3(13) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 114.8(11) . . ?
N5 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
N5 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 C25 108.4(13) . . ?
C23 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C24 109.6(15) . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
N1 C5 C6 C7 -68.1(15) . . . . ?
C10 C5 C6 C7 53.6(17) . . . . ?
C5 C6 C7 C8 -54.9(17) . . . . ?
C6 C7 C8 C9 56.5(18) . . . . ?
C7 C8 C9 C10 -55.8(18) . . . . ?
C8 C9 C10 C5 55.1(18) . . . . ?
N1 C5 C10 C9 68.0(16) . . . . ?
C6 C5 C10 C9 -54.7(17) . . . . ?
C23 N5 C11 C12 54.1(16) . . . . ?
C19 N5 C11 C12 177.3(13) . . . . ?
C15 N5 C11 C12 -63.2(16) . . . . ?
N5 C11 C12 C13 -173.5(13) . . . . ?
C11 C12 C13 C14 176.4(15) . . . . ?
C23 N5 C15 C16 -175.5(14) . . . . ?
C19 N5 C15 C16 61.4(17) . . . . ?
C11 N5 C15 C16 -54.0(16) . . . . ?
N5 C15 C16 C17 179.4(13) . . . . ?
C15 C16 C17 C18 178.4(15) . . . . ?
C23 N5 C19 C20 -51.9(16) . . . . ?
C11 N5 C19 C20 -174.5(12) . . . . ?
C15 N5 C19 C20 66.4(16) . . . . ?
N5 C19 C20 C21 178.0(12) . . . . ?
C19 C20 C21 C22 -178.3(13) . . . . ?
C19 N5 C23 C24 -60.0(17) . . . . ?
C11 N5 C23 C24 58.1(16) . . . . ?
C15 N5 C23 C24 178.4(13) . . . . ?
N5 C23 C24 C25 177.0(13) . . . . ?
C23 C24 C25 C26 -179.1(15) . . . . ?

_refine_diff_density_max         5.855
_refine_diff_density_min         -5.654
_refine_diff_density_rms         0.382


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, diethylether'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_02234x
_database_code_depnum_ccdc_archive 'CCDC 1035791'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 N, C12 H9 N4 Pt'
_chemical_formula_sum            'C28 H45 N5 Pt'
_chemical_formula_weight         646.78

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

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

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

_cell_length_a                   9.1124(6)
_cell_length_b                   18.6090(13)
_cell_length_c                   18.2156(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.4760(10)
_cell_angle_gamma                90
_cell_volume                     2990.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3830
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.98

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_diffrn_ambient_temperature      173(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25310
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.591
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.046
_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             5290
_reflns_number_gt                4372
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+6.2765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5290
_refine_ls_number_parameters     317
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.81026(2) 0.16159(2) 0.83395(2) 0.03350(9) Uani 1 1 d . . . . .
C3 C 0.8592(7) 0.1924(4) 0.9419(4) 0.0400(14) Uani 1 1 d . . . . .
C6 C 0.5918(8) 0.1325(3) 0.5365(3) 0.0453(15) Uani 1 1 d . . . . .
H6A H 0.5397 0.1718 0.5518 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6268(9) 0.0517(4) 0.4383(4) 0.0562(18) Uani 1 1 d . . . . .
C2 C 0.6637(7) 0.0899(3) 0.8556(3) 0.0408(14) Uani 1 1 d . . . . .
N5 N 0.8886(5) 0.3298(2) 0.5472(3) 0.0352(11) Uani 1 1 d . . . . .
C25 C 0.7838(7) 0.3166(3) 0.5981(3) 0.0374(13) Uani 1 1 d . . . . .
H25A H 0.8081 0.2690 0.6223 0.045 Uiso 1 1 calc R U . . .
H25B H 0.6787 0.3143 0.5661 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8591(7) 0.2708(3) 0.4877(3) 0.0351(13) Uani 1 1 d . . . . .
H13A H 0.8779 0.2238 0.5139 0.042 Uiso 1 1 calc R U . . .
H13B H 0.7507 0.2724 0.4602 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9603(7) 0.2339(4) 0.8155(3) 0.0445(15) Uani 1 1 d . . . . .
C1 C 0.7632(7) 0.1327(3) 0.7279(4) 0.0368(13) Uani 1 1 d . . . . .
N1 N 0.7360(6) 0.1172(3) 0.6650(3) 0.0408(12) Uani 1 1 d . . . . .
C5 C 0.7005(7) 0.0960(3) 0.5881(3) 0.0403(14) Uani 1 1 d . . . . .
N2 N 0.5803(7) 0.0489(3) 0.8683(3) 0.0548(15) Uani 1 1 d . . . . .
N3 N 0.8881(6) 0.2099(3) 1.0038(3) 0.0553(15) Uani 1 1 d . . . . .
C7 C 0.5589(8) 0.1106(4) 0.4602(4) 0.0496(16) Uani 1 1 d . . . . .
H7A H 0.4880 0.1373 0.4231 0.059 Uiso 1 1 calc R U . . .
C28 C 0.6574(10) 0.4074(5) 0.7620(4) 0.083(3) Uani 1 1 d . . . . .
H28A H 0.5745 0.3959 0.7854 0.124 Uiso 1 1 calc R U . . .
H28B H 0.7543 0.4041 0.8002 0.124 Uiso 1 1 calc R U . . .
H28C H 0.6440 0.4562 0.7413 0.124 Uiso 1 1 calc R U . . .
C12 C 0.6983(12) 0.0306(6) 0.3157(5) 0.111(4) Uani 1 1 d . . . . .
H12A H 0.6589 0.0122 0.2641 0.166 Uiso 1 1 calc R U . . .
H12B H 0.7277 0.0811 0.3134 0.166 Uiso 1 1 calc R U . . .
H12C H 0.7869 0.0024 0.3415 0.166 Uiso 1 1 calc R U . . .
C26 C 0.7891(7) 0.3724(4) 0.6608(4) 0.0484(16) Uani 1 1 d . . . . .
H26A H 0.7760 0.4215 0.6392 0.058 Uiso 1 1 calc R U . . .
H26B H 0.8875 0.3701 0.6992 0.058 Uiso 1 1 calc R U . . .
C22 C 1.1124(7) 0.2584(4) 0.6275(3) 0.0487(16) Uani 1 1 d . . . . .
H22A H 1.1115 0.2233 0.5865 0.058 Uiso 1 1 calc R U . . .
H22B H 1.0465 0.2398 0.6589 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7742(10) 0.0385(4) 0.5678(4) 0.065(2) Uani 1 1 d . . . . .
H10A H 0.8509 0.0143 0.6044 0.078 Uiso 1 1 calc R U . . .
C14 C 0.9536(8) 0.2750(3) 0.4305(3) 0.0438(15) Uani 1 1 d . . . . .
H14A H 1.0594 0.2876 0.4565 0.053 Uiso 1 1 calc R U . . .
H14B H 0.9132 0.3130 0.3929 0.053 Uiso 1 1 calc R U . . .
C17 C 0.8597(8) 0.4036(3) 0.5102(4) 0.0487(17) Uani 1 1 d . . . . .
H17A H 0.8968 0.4410 0.5491 0.058 Uiso 1 1 calc R U . A 1
H17B H 0.9180 0.4080 0.4713 0.058 Uiso 1 1 calc R U . A 1
C21 C 1.0523(7) 0.3300(3) 0.5932(3) 0.0460(16) Uani 1 1 d . . . . .
H21A H 1.1168 0.3466 0.5602 0.055 Uiso 1 1 calc R U . . .
H21B H 1.0626 0.3654 0.6348 0.055 Uiso 1 1 calc R U . . .
N4 N 1.0477(8) 0.2732(4) 0.8059(3) 0.0695(19) Uani 1 1 d . . . . .
C15 C 0.9511(9) 0.2031(4) 0.3900(4) 0.0554(18) Uani 1 1 d . . . . .
H15A H 0.8444 0.1875 0.3709 0.066 Uiso 1 1 calc R U . . .
H15B H 0.9939 0.2098 0.3456 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5822(10) 0.0251(5) 0.3570(4) 0.082(3) Uani 1 1 d . . . . .
H11A H 0.5515 -0.0259 0.3573 0.099 Uiso 1 1 calc R U . . .
H11B H 0.4924 0.0526 0.3292 0.099 Uiso 1 1 calc R U . . .
C23 C 1.2736(8) 0.2673(5) 0.6763(4) 0.066(2) Uani 1 1 d . . . . .
H23A H 1.2732 0.2994 0.7197 0.080 Uiso 1 1 calc R U . . .
H23B H 1.3375 0.2898 0.6460 0.080 Uiso 1 1 calc R U . . .
C16 C 1.0382(10) 0.1445(4) 0.4392(4) 0.064(2) Uani 1 1 d . . . . .
H16A H 1.0317 0.1001 0.4097 0.096 Uiso 1 1 calc R U . . .
H16B H 1.1446 0.1588 0.4573 0.096 Uiso 1 1 calc R U . . .
H16C H 0.9950 0.1364 0.4827 0.096 Uiso 1 1 calc R U . . .
C9 C 0.7356(11) 0.0157(4) 0.4926(4) 0.075(2) Uani 1 1 d . . . . .
H9A H 0.7846 -0.0251 0.4782 0.090 Uiso 1 1 calc R U . . .
C24 C 1.3407(10) 0.1932(6) 0.7061(5) 0.098(3) Uani 1 1 d . . . . .
H24A H 1.4443 0.1996 0.7374 0.148 Uiso 1 1 calc R U . . .
H24B H 1.2781 0.1714 0.7367 0.148 Uiso 1 1 calc R U . . .
H24C H 1.3423 0.1618 0.6631 0.148 Uiso 1 1 calc R U . . .
C27 C 0.6566(10) 0.3535(4) 0.6975(4) 0.067(2) Uani 1 1 d . . . . .
H27A H 0.5587 0.3562 0.6588 0.080 Uiso 1 1 calc R U . . .
H27B H 0.6693 0.3040 0.7179 0.080 Uiso 1 1 calc R U . . .
C18 C 0.6768(17) 0.4180(8) 0.4698(11) 0.046(3) Uani 0.606(9) 1 d D . P B 1
H18A H 0.6115 0.4090 0.5033 0.055 Uiso 0.606(9) 1 d R U P B 1
H18B H 0.6484 0.3854 0.4286 0.055 Uiso 0.606(9) 1 d R U P B 1
C19 C 0.6481(17) 0.4919(7) 0.4322(7) 0.059(3) Uani 0.606(9) 1 d D . P B 1
H19A H 0.5382 0.5026 0.4202 0.071 Uiso 0.606(9) 1 calc R U P B 1
H19B H 0.7012 0.5290 0.4682 0.071 Uiso 0.606(9) 1 calc R U P B 1
C20 C 0.7022(18) 0.4957(8) 0.3602(8) 0.086(4) Uani 0.606(9) 1 d D . P B 1
H20A H 0.6819 0.5437 0.3378 0.129 Uiso 0.606(9) 1 calc R U P B 1
H20B H 0.8114 0.4861 0.3720 0.129 Uiso 0.606(9) 1 calc R U P B 1
H20C H 0.6484 0.4597 0.3241 0.129 Uiso 0.606(9) 1 calc R U P B 1
C18' C 0.733(3) 0.4168(13) 0.4615(18) 0.046(3) Uani 0.394(9) 1 d D . P B 2
H18C H 0.6484 0.4134 0.4866 0.055 Uiso 0.394(9) 1 calc R U P B 2
H18D H 0.7155 0.3805 0.4204 0.055 Uiso 0.394(9) 1 calc R U P B 2
C19' C 0.735(2) 0.4919(11) 0.4279(13) 0.059(3) Uani 0.394(9) 1 d D . P B 2
H19C H 0.7515 0.5282 0.4689 0.071 Uiso 0.394(9) 1 calc R U P B 2
H19D H 0.8204 0.4955 0.4032 0.071 Uiso 0.394(9) 1 calc R U P B 2
C20' C 0.587(2) 0.5072(13) 0.3701(13) 0.086(4) Uani 0.394(9) 1 d D . P B 2
H20D H 0.5906 0.5554 0.3491 0.129 Uiso 0.394(9) 1 calc R U P B 2
H20E H 0.5720 0.4716 0.3292 0.129 Uiso 0.394(9) 1 calc R U P B 2
H20F H 0.5033 0.5043 0.3948 0.129 Uiso 0.394(9) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.947(6) . ?
Pt1 C3 1.989(6) . ?
Pt1 C2 1.995(7) . ?
Pt1 C4 2.005(7) . ?
C3 N3 1.139(8) . ?
C6 C5 1.363(9) . ?
C6 C7 1.408(9) . ?
C6 H6A 0.9500 . ?
C8 C7 1.366(9) . ?
C8 C9 1.385(10) . ?
C8 C11 1.518(10) . ?
C2 N2 1.140(8) . ?
N5 C25 1.508(7) . ?
N5 C13 1.518(7) . ?
N5 C21 1.518(7) . ?
N5 C17 1.524(7) . ?
C25 C26 1.536(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C13 C14 1.511(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C4 N4 1.128(8) . ?
C1 N1 1.147(7) . ?
N1 C5 1.413(7) . ?
C5 C10 1.364(9) . ?
C7 H7A 0.9500 . ?
C28 C27 1.543(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C12 C11 1.447(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 C27 1.559(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C22 C21 1.515(9) . ?
C22 C23 1.524(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C10 C9 1.392(10) . ?
C10 H10A 0.9500 . ?
C14 C15 1.525(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 C18 1.667(17) . ?
C17 C18' 1.29(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 C16 1.506(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C23 C24 1.551(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C9 H9A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C18 C19 1.530(11) . ?
C18 H18A 0.9671 . ?
C18 H18B 0.9493 . ?
C19 C20 1.515(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18' C19' 1.530(12) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20' 1.516(15) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 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
C1 Pt1 C3 179.2(2) . . ?
C1 Pt1 C2 91.1(2) . . ?
C3 Pt1 C2 89.6(2) . . ?
C1 Pt1 C4 90.5(2) . . ?
C3 Pt1 C4 88.8(2) . . ?
C2 Pt1 C4 178.3(2) . . ?
N3 C3 Pt1 179.6(6) . . ?
C5 C6 C7 118.4(6) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 H6A 120.8 . . ?
C7 C8 C9 118.4(6) . . ?
C7 C8 C11 121.1(7) . . ?
C9 C8 C11 120.5(7) . . ?
N2 C2 Pt1 179.7(6) . . ?
C25 N5 C13 107.2(4) . . ?
C25 N5 C21 110.3(4) . . ?
C13 N5 C21 111.8(5) . . ?
C25 N5 C17 110.6(5) . . ?
C13 N5 C17 110.8(4) . . ?
C21 N5 C17 106.2(4) . . ?
N5 C25 C26 116.2(5) . . ?
N5 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
N5 C25 H25B 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C14 C13 N5 115.2(5) . . ?
C14 C13 H13A 108.5 . . ?
N5 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N5 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N4 C4 Pt1 178.1(7) . . ?
N1 C1 Pt1 178.4(5) . . ?
C1 N1 C5 178.1(6) . . ?
C6 C5 C10 121.8(6) . . ?
C6 C5 N1 119.4(6) . . ?
C10 C5 N1 118.8(6) . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C26 C27 106.4(5) . . ?
C25 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C21 C22 C23 109.9(6) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C5 C10 C9 119.1(7) . . ?
C5 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C13 C14 C15 110.3(5) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C18 C17 N5 112.5(6) . . ?
N5 C17 C18' 120.0(11) . . ?
C18 C17 H17A 109.1 . . ?
N5 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
N5 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C22 C21 N5 115.4(5) . . ?
C22 C21 H21A 108.4 . . ?
N5 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N5 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C16 C15 C14 113.9(6) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C12 C11 C8 115.6(8) . . ?
C12 C11 H11A 108.4 . . ?
C8 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C8 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C22 C23 C24 110.2(7) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C9 C10 120.9(7) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C27 C26 108.8(6) . . ?
C28 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C17 C18 C19 112.5(11) . . ?
C17 C18 H18A 113.5 . . ?
C19 C18 H18A 112.0 . . ?
C17 C18 H18B 106.9 . . ?
C19 C18 H18B 103.8 . . ?
H18A C18 H18B 107.3 . . ?
C20 C19 C18 111.9(10) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18' C19' 110.3(18) . . ?
C17 C18' H18C 109.6 . . ?
C19' C18' H18C 109.6 . . ?
C17 C18' H18D 109.6 . . ?
C19' C18' H18D 109.6 . . ?
H18C C18' H18D 108.1 . . ?
C20' C19' C18' 110.4(15) . . ?
C20' C19' H19C 109.6 . . ?
C18' C19' H19C 109.6 . . ?
C20' C19' H19D 109.6 . . ?
C18' C19' H19D 109.6 . . ?
H19C C19' H19D 108.1 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 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
C13 N5 C25 C26 -177.2(5) . . . . ?
C21 N5 C25 C26 60.9(7) . . . . ?
C17 N5 C25 C26 -56.3(7) . . . . ?
C25 N5 C13 C14 179.7(5) . . . . ?
C21 N5 C13 C14 -59.4(6) . . . . ?
C17 N5 C13 C14 58.8(6) . . . . ?
C7 C6 C5 C10 -1.6(10) . . . . ?
C7 C6 C5 N1 179.7(6) . . . . ?
C9 C8 C7 C6 -3.3(11) . . . . ?
C11 C8 C7 C6 175.4(7) . . . . ?
C5 C6 C7 C8 3.9(10) . . . . ?
N5 C25 C26 C27 172.0(6) . . . . ?
C6 C5 C10 C9 -1.1(12) . . . . ?
N1 C5 C10 C9 177.6(7) . . . . ?
N5 C13 C14 C15 162.7(5) . . . . ?
C25 N5 C17 C18 -50.1(9) . . . . ?
C13 N5 C17 C18 68.7(9) . . . . ?
C21 N5 C17 C18 -169.8(8) . . . . ?
C25 N5 C17 C18' -66.8(17) . . . . ?
C13 N5 C17 C18' 51.9(17) . . . . ?
C21 N5 C17 C18' 173.5(16) . . . . ?
C23 C22 C21 N5 -176.2(5) . . . . ?
C25 N5 C21 C22 67.4(6) . . . . ?
C13 N5 C21 C22 -51.7(6) . . . . ?
C17 N5 C21 C22 -172.7(5) . . . . ?
C13 C14 C15 C16 -70.8(8) . . . . ?
C7 C8 C11 C12 114.0(10) . . . . ?
C9 C8 C11 C12 -67.3(12) . . . . ?
C21 C22 C23 C24 -175.3(6) . . . . ?
C7 C8 C9 C10 0.6(13) . . . . ?
C11 C8 C9 C10 -178.1(8) . . . . ?
C5 C10 C9 C8 1.6(13) . . . . ?
C25 C26 C27 C28 179.2(7) . . . . ?
N5 C17 C18 C19 -179.6(10) . . . . ?
C17 C18 C19 C20 72.4(18) . . . . ?
N5 C17 C18' C19' -175.6(14) . . . . ?
C17 C18' C19' C20' 179(2) . . . . ?

_refine_diff_density_max         0.647
_refine_diff_density_min         -2.190
_refine_diff_density_rms         0.120


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, diethylether'
_exptl_crystal_preparation       Luminescent
