# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_HL1_16srv384
_database_code_depnum_ccdc_archive 'CCDC 1894904'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 N4'
_chemical_formula_sum            'C17 H18 N4'
_chemical_formula_weight         278.35
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.9123(6)
_cell_length_b                   13.2287(13)
_cell_length_c                   18.6718(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.757(4)
_cell_angle_gamma                90
_cell_volume                     1443.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7733
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0973 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8985.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2490
_reflns_number_total             3480
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+0.5300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N1 N 0.6566(2) 0.47822(9) 0.43757(6) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.6907(2) 0.42061(9) 0.49866(7) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.9756(2) 0.38228(9) 0.44153(6) 0.0160(3) Uani 1 1 d . . . . .
N4 N 0.8197(2) 0.28117(9) 0.60806(7) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.8324(2) 0.45189(10) 0.40489(8) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.8804(2) 0.36535(11) 0.50034(7) 0.0151(3) Uani 1 1 d . . . . .
C3 C 0.9633(3) 0.29617(11) 0.55990(8) 0.0159(3) Uani 1 1 d . . . . .
C4 C 1.1771(3) 0.25120(12) 0.56460(8) 0.0203(3) Uani 1 1 d . . . . .
C5 C 1.2449(3) 0.18532(12) 0.62139(9) 0.0241(4) Uani 1 1 d . . . . .
C6 C 1.0997(3) 0.16859(12) 0.67134(9) 0.0250(4) Uani 1 1 d . . . . .
C7 C 0.8916(3) 0.21843(12) 0.66277(8) 0.0226(4) Uani 1 1 d . . . . .
C8 C 0.8704(2) 0.49454(11) 0.33481(8) 0.0145(3) Uani 1 1 d . . . . .
C9 C 0.7174(3) 0.56325(11) 0.29723(8) 0.0158(3) Uani 1 1 d . . . . .
C10 C 0.7571(3) 0.60188(11) 0.23135(8) 0.0173(3) Uani 1 1 d . . . . .
C11 C 0.9477(2) 0.57295(11) 0.19994(8) 0.0155(3) Uani 1 1 d . . . . .
C12 C 1.1001(3) 0.50531(12) 0.23885(8) 0.0176(3) Uani 1 1 d . . . . .
C13 C 1.0634(3) 0.46689(11) 0.30546(8) 0.0179(3) Uani 1 1 d . . . . .
C14 C 0.9887(3) 0.61767(11) 0.12708(8) 0.0184(3) Uani 1 1 d . . . . .
C15 C 1.1690(3) 0.55785(13) 0.09402(9) 0.0232(4) Uani 1 1 d . . . . .
C16 C 1.0720(4) 0.72721(13) 0.13969(10) 0.0285(4) Uani 1 1 d . . . . .
C17 C 0.7667(3) 0.61675(14) 0.07247(9) 0.0251(4) Uani 1 1 d . . . . .
H9 H 0.582(3) 0.5842(12) 0.3173(8) 0.019(4) Uiso 1 1 d . . . . .
H10 H 0.649(3) 0.6490(12) 0.2068(8) 0.016(4) Uiso 1 1 d . . . . .
H2 H 0.600(3) 0.4305(14) 0.5331(10) 0.030(5) Uiso 1 1 d . . . . .
H7 H 0.783(3) 0.2095(12) 0.6973(9) 0.022(4) Uiso 1 1 d . . . . .
H12 H 1.239(3) 0.4860(13) 0.2205(9) 0.022(4) Uiso 1 1 d . . . . .
H13 H 1.174(3) 0.4201(13) 0.3325(9) 0.023(4) Uiso 1 1 d . . . . .
H4 H 1.272(3) 0.2646(12) 0.5287(9) 0.020(4) Uiso 1 1 d . . . . .
H17A H 0.705(3) 0.5454(16) 0.0662(11) 0.042(6) Uiso 1 1 d . . . . .
H17B H 0.643(3) 0.6605(14) 0.0882(10) 0.031(5) Uiso 1 1 d . . . . .
H17C H 0.799(3) 0.6398(13) 0.0245(10) 0.028(5) Uiso 1 1 d . . . . .
H15A H 1.188(3) 0.5881(14) 0.0459(10) 0.030(5) Uiso 1 1 d . . . . .
H15B H 1.323(3) 0.5598(14) 0.1246(10) 0.037(5) Uiso 1 1 d . . . . .
H15C H 1.124(3) 0.4850(14) 0.0852(9) 0.027(5) Uiso 1 1 d . . . . .
H5 H 1.400(3) 0.1529(14) 0.6267(10) 0.033(5) Uiso 1 1 d . . . . .
H6 H 1.144(3) 0.1239(14) 0.7112(10) 0.034(5) Uiso 1 1 d . . . . .
H16A H 1.221(4) 0.7293(15) 0.1748(11) 0.041(6) Uiso 1 1 d . . . . .
H16B H 0.957(3) 0.7685(14) 0.1612(10) 0.033(5) Uiso 1 1 d . . . . .
H16C H 1.098(3) 0.7585(14) 0.0931(10) 0.035(5) Uiso 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
N1 N2 1.3612(17) . ?
N1 C1 1.3295(19) . ?
N2 C2 1.3352(19) . ?
N2 H2 0.907(19) . ?
N3 C1 1.3624(18) . ?
N3 C2 1.3271(18) . ?
N4 C3 1.3421(19) . ?
N4 C7 1.3344(19) . ?
C1 C8 1.4733(19) . ?
C2 C3 1.466(2) . ?
C3 C4 1.388(2) . ?
C4 C5 1.384(2) . ?
C4 H4 0.955(17) . ?
C5 C6 1.378(2) . ?
C5 H5 1.001(19) . ?
C6 C7 1.384(2) . ?
C6 H6 0.955(19) . ?
C7 H7 0.986(17) . ?
C8 C9 1.394(2) . ?
C8 C13 1.388(2) . ?
C9 C10 1.385(2) . ?
C9 H9 0.977(16) . ?
C10 C11 1.401(2) . ?
C10 H10 0.958(16) . ?
C11 C12 1.393(2) . ?
C11 C14 1.536(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.969(17) . ?
C13 H13 0.982(17) . ?
C14 C15 1.531(2) . ?
C14 C16 1.537(2) . ?
C14 C17 1.534(2) . ?
C15 H15A 1.005(18) . ?
C15 H15B 1.00(2) . ?
C15 H15C 1.006(19) . ?
C16 H16A 1.01(2) . ?
C16 H16B 1.002(19) . ?
C16 H16C 0.995(19) . ?
C17 H17A 1.01(2) . ?
C17 H17B 1.009(19) . ?
C17 H17C 0.992(18) . ?

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 N1 N2 102.21(12) . . ?
N1 N2 H2 119.1(11) . . ?
C2 N2 N1 110.05(12) . . ?
C2 N2 H2 130.3(11) . . ?
C2 N3 C1 102.71(12) . . ?
C7 N4 C3 116.40(14) . . ?
N1 C1 N3 114.59(12) . . ?
N1 C1 C8 122.87(13) . . ?
N3 C1 C8 122.53(12) . . ?
N2 C2 C3 122.84(13) . . ?
N3 C2 N2 110.42(13) . . ?
N3 C2 C3 126.74(13) . . ?
N4 C3 C2 115.35(13) . . ?
N4 C3 C4 123.87(14) . . ?
C4 C3 C2 120.78(13) . . ?
C3 C4 H4 120.3(10) . . ?
C5 C4 C3 118.24(15) . . ?
C5 C4 H4 121.4(10) . . ?
C4 C5 H5 120.0(10) . . ?
C6 C5 C4 118.82(15) . . ?
C6 C5 H5 121.1(10) . . ?
C5 C6 C7 118.67(15) . . ?
C5 C6 H6 119.9(11) . . ?
C7 C6 H6 121.4(11) . . ?
N4 C7 C6 123.98(15) . . ?
N4 C7 H7 114.3(10) . . ?
C6 C7 H7 121.7(10) . . ?
C9 C8 C1 121.46(13) . . ?
C13 C8 C1 119.70(13) . . ?
C13 C8 C9 118.84(13) . . ?
C8 C9 H9 120.0(9) . . ?
C10 C9 C8 120.21(14) . . ?
C10 C9 H9 119.7(9) . . ?
C9 C10 C11 121.81(14) . . ?
C9 C10 H10 118.3(9) . . ?
C11 C10 H10 119.9(9) . . ?
C10 C11 C14 120.73(13) . . ?
C12 C11 C10 117.05(13) . . ?
C12 C11 C14 122.18(13) . . ?
C11 C12 H12 120.0(10) . . ?
C13 C12 C11 121.63(14) . . ?
C13 C12 H12 118.3(10) . . ?
C8 C13 C12 120.43(14) . . ?
C8 C13 H13 119.0(10) . . ?
C12 C13 H13 120.6(10) . . ?
C11 C14 C16 108.51(12) . . ?
C15 C14 C11 111.80(13) . . ?
C15 C14 C16 108.80(14) . . ?
C15 C14 C17 107.79(13) . . ?
C17 C14 C11 110.57(13) . . ?
C17 C14 C16 109.34(14) . . ?
C14 C15 H15A 109.5(10) . . ?
C14 C15 H15B 112.8(11) . . ?
C14 C15 H15C 112.2(10) . . ?
H15A C15 H15B 106.4(14) . . ?
H15A C15 H15C 107.3(14) . . ?
H15B C15 H15C 108.2(15) . . ?
C14 C16 H16A 110.5(11) . . ?
C14 C16 H16B 110.8(11) . . ?
C14 C16 H16C 110.3(11) . . ?
H16A C16 H16B 107.4(15) . . ?
H16A C16 H16C 108.8(15) . . ?
H16B C16 H16C 109.0(15) . . ?
C14 C17 H17A 110.0(11) . . ?
C14 C17 H17B 112.6(10) . . ?
C14 C17 H17C 109.5(10) . . ?
H17A C17 H17B 107.6(15) . . ?
H17A C17 H17C 107.4(15) . . ?
H17B C17 H17C 109.6(14) . . ?

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
N2 H2 N1 0.907(19) 2.077(19) 2.8582(18) 143.6(16) 3_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
N2 C2 C3 N4 8.8(2) . . . . ?
N3 C2 C3 N4 -170.65(14) . . . . ?
C4 C3 C2 N2 -170.80(14) . . . . ?
C4 C3 C2 N3 9.7(2) . . . . ?
C9 C8 C1 N1 -2.3(2) . . . . ?
C9 C8 C1 N3 177.90(13) . . . . ?
C10 C11 C14 C15 -165.99(14) . . . . ?
C10 C11 C14 C16 74.02(18) . . . . ?
C10 C11 C14 C17 -45.88(19) . . . . ?
C12 C11 C14 C15 16.3(2) . . . . ?
C12 C11 C14 C16 -103.66(17) . . . . ?
C12 C11 C14 C17 136.43(15) . . . . ?
C13 C8 C1 N1 177.12(14) . . . . ?
C13 C8 C1 N3 -2.7(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
####################################################################### 
# 
# 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_PtL22_18srv161
_database_code_depnum_ccdc_archive 'CCDC 1894906'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5479)
;
_shelx_SHELXL_version_number     2017/1

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H58 N8 Pt'
_chemical_formula_sum            'C54 H58 N8 Pt'
_chemical_formula_weight         1014.17
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5952(3)
_cell_length_b                   10.7367(5)
_cell_length_c                   16.1585(8)
_cell_angle_alpha                88.6300(17)
_cell_angle_beta                 83.5014(17)
_cell_angle_gamma                85.8827(17)
_cell_volume                     1133.76(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8662
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    3.141
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;    
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0624 before and 0.0424 after correction. 
The Ratio of minimum to maximum transmission is 0.8597. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22013
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5372
_reflns_number_total             5458
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5458
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C24 \\sim C27A-C24 \\sim C26-C24 \\sim C26A-C24 \\sim C25-C24 \\sim
C25A-C24
 with sigma of 0.005
3. Others
 Fixed Sof: C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C25A(0.5) H25D(0.5)
 H25E(0.5) H25F(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C26A(0.5) H26D(0.5)
 H26E(0.5) H26F(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C27A(0.5) H27D(0.5)
 H27E(0.5) H27F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C19(H19),
 C20(H20), C22(H22), C23(H23)
4.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,
 H25C), C25A(H25D,H25E,H25F), C26(H26A,H26B,H26C), C26A(H26D,H26E,H26F),
 C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.000000 0.500000 0.500000 0.01475(7) Uani 1 2 d S T P . .
N1 N 0.1904(4) 0.4961(3) 0.58785(17) 0.0184(6) Uani 1 1 d . . . . .
N2 N 0.2110(4) 0.4296(3) 0.65879(17) 0.0201(6) Uani 1 1 d . . . . .
N3 N 0.4681(4) 0.5607(3) 0.63389(18) 0.0205(6) Uani 1 1 d . . . . .
N4 N 0.1783(4) 0.6399(3) 0.45961(17) 0.0174(6) Uani 1 1 d . . . . .
C1 C 0.3800(5) 0.4721(3) 0.6842(2) 0.0196(7) Uani 1 1 d . . . . .
C2 C 0.3425(5) 0.5725(3) 0.5755(2) 0.0186(7) Uani 1 1 d . . . . .
C3 C 0.3401(5) 0.6550(3) 0.5029(2) 0.0182(7) Uani 1 1 d . . . . .
C4 C 0.4829(5) 0.7395(3) 0.4787(2) 0.0180(7) Uani 1 1 d . . . . .
H4 H 0.593473 0.748074 0.510558 0.022 Uiso 1 1 calc R . . . .
C5 C 0.4651(5) 0.8128(3) 0.4068(2) 0.0185(7) Uani 1 1 d . . . . .
C6 C 0.2941(5) 0.7991(3) 0.3659(2) 0.0209(7) Uani 1 1 d . . . . .
H6 H 0.272449 0.850407 0.318508 0.025 Uiso 1 1 calc R . . . .
C7 C 0.1553(5) 0.7129(3) 0.3925(2) 0.0196(7) Uani 1 1 d . . . . .
H7 H 0.040831 0.705036 0.362628 0.023 Uiso 1 1 calc R . . . .
C8 C 0.6210(5) 0.8995(3) 0.3754(2) 0.0180(7) Uani 1 1 d . . . . .
C9 C 0.7314(5) 0.9610(3) 0.4287(2) 0.0202(7) Uani 1 1 d . . . . .
H9 H 0.706674 0.947030 0.487153 0.024 Uiso 1 1 calc R . . . .
C10 C 0.8763(5) 1.0421(3) 0.3978(2) 0.0199(7) Uani 1 1 d . . . . .
H10 H 0.947745 1.083466 0.435620 0.024 Uiso 1 1 calc R . . . .
C11 C 0.9206(5) 1.0648(3) 0.3124(2) 0.0185(7) Uani 1 1 d . . . . .
C12 C 0.8088(6) 1.0030(3) 0.2601(2) 0.0247(8) Uani 1 1 d . . . . .
H12 H 0.833803 1.016875 0.201631 0.030 Uiso 1 1 calc R . . . .
C13 C 0.6635(5) 0.9226(3) 0.2900(2) 0.0240(8) Uani 1 1 d . . . . .
H13 H 0.591043 0.882221 0.251969 0.029 Uiso 1 1 calc R . . . .
C14 C 1.0761(5) 1.1554(3) 0.2761(2) 0.0223(7) Uani 1 1 d . . . . .
C15 C 1.2145(6) 1.1919(4) 0.3406(2) 0.0311(9) Uani 1 1 d . . . . .
H15A H 1.130912 1.234678 0.386870 0.047 Uiso 1 1 calc GR . . . .
H15B H 1.314939 1.247837 0.314346 0.047 Uiso 1 1 calc GR . . . .
H15C H 1.285825 1.116609 0.361679 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.9608(7) 1.2740(4) 0.2458(3) 0.0325(9) Uani 1 1 d . . . . .
H16A H 0.870037 1.251651 0.205316 0.049 Uiso 1 1 calc GR . . . .
H16B H 1.059282 1.330994 0.219365 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.879535 1.315027 0.293309 0.049 Uiso 1 1 calc GR . . . .
C17 C 1.2128(6) 1.0983(4) 0.2016(2) 0.0316(9) Uani 1 1 d . . . . .
H17A H 1.279783 1.018917 0.218776 0.047 Uiso 1 1 calc GR . . . .
H17B H 1.316918 1.155864 0.181479 0.047 Uiso 1 1 calc GR . . . .
H17C H 1.129123 1.083455 0.156869 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.4623(5) 0.4247(3) 0.7609(2) 0.0234(7) Uani 1 1 d . . . . .
C19 C 0.3500(6) 0.3512(4) 0.8178(2) 0.0273(8) Uani 1 1 d . . . . .
H19 H 0.215550 0.333130 0.808483 0.033 Uiso 1 1 calc R . . . .
C20 C 0.4314(7) 0.3036(4) 0.8883(3) 0.0357(9) Uani 1 1 d . . . . .
H20 H 0.352618 0.252071 0.926100 0.043 Uiso 1 1 calc R . . . .
C21 C 0.6260(6) 0.3296(4) 0.9047(2) 0.0363(10) Uani 1 1 d . . . . .
C22 C 0.7361(6) 0.4042(5) 0.8470(3) 0.0408(11) Uani 1 1 d . . . . .
H22 H 0.870035 0.423168 0.856392 0.049 Uiso 1 1 calc R . . . .
C23 C 0.6568(6) 0.4512(4) 0.7767(2) 0.0311(9) Uani 1 1 d . . . . .
H23 H 0.735917 0.502198 0.738596 0.037 Uiso 1 1 calc R . . . .
C24 C 0.7144(7) 0.2780(5) 0.9836(3) 0.0548(14) Uani 1 1 d D . . . .
C25 C 0.6440(19) 0.1417(8) 1.0000(8) 0.068(3) Uiso 0.5 1 d D . . A 1
H25A H 0.494479 0.143479 1.003649 0.103 Uiso 0.5 1 calc GR . . A 1
H25B H 0.689475 0.108877 1.052463 0.103 Uiso 0.5 1 calc GR . . A 1
H25C H 0.704170 0.087958 0.954179 0.103 Uiso 0.5 1 calc GR . . A 1
C25A C 0.8733(14) 0.1688(8) 0.9570(7) 0.056(3) Uiso 0.5 1 d D . . A 2
H25D H 0.804844 0.102593 0.932817 0.084 Uiso 0.5 1 calc GR . . A 2
H25E H 0.936090 0.135543 1.005823 0.084 Uiso 0.5 1 calc GR . . A 2
H25F H 0.979343 0.199116 0.915552 0.084 Uiso 0.5 1 calc GR . . A 2
C26 C 0.5825(12) 0.3375(9) 1.0602(4) 0.037(2) Uiso 0.5 1 d D . . A 1
H26A H 0.603405 0.426928 1.061204 0.056 Uiso 0.5 1 calc GR . . A 1
H26B H 0.623183 0.297079 1.111352 0.056 Uiso 0.5 1 calc GR . . A 1
H26C H 0.437781 0.326241 1.056341 0.056 Uiso 0.5 1 calc GR . . A 1
C26A C 0.5550(17) 0.2626(13) 1.0598(6) 0.073(4) Uiso 0.5 1 d D . . A 2
H26D H 0.472306 0.341503 1.069702 0.110 Uiso 0.5 1 calc GR . . A 2
H26E H 0.625176 0.239891 1.108884 0.110 Uiso 0.5 1 calc GR . . A 2
H26F H 0.466075 0.196785 1.049324 0.110 Uiso 0.5 1 calc GR . . A 2
C27 C 0.9472(10) 0.2535(13) 0.9840(9) 0.077(4) Uiso 0.5 1 d D . . A 1
H27A H 1.005972 0.214944 0.931519 0.115 Uiso 0.5 1 calc GR . . A 1
H27B H 0.975167 0.197202 1.030658 0.115 Uiso 0.5 1 calc GR . . A 1
H27C H 1.008723 0.332689 0.990169 0.115 Uiso 0.5 1 calc GR . . A 1
C27A C 0.8620(13) 0.3752(8) 1.0103(6) 0.044(2) Uiso 0.5 1 d D . . A 2
H27D H 0.966469 0.390491 0.963708 0.066 Uiso 0.5 1 calc GR . . A 2
H27E H 0.928329 0.341786 1.058186 0.066 Uiso 0.5 1 calc GR . . A 2
H27F H 0.783025 0.453707 1.025453 0.066 Uiso 0.5 1 calc GR . . A 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 N1 1.996(3) . ?
Pt1 N1 1.997(3) 2_566 ?
Pt1 N4 2.024(3) . ?
Pt1 N4 2.024(3) 2_566 ?
N1 N2 1.351(4) . ?
N1 C2 1.335(4) . ?
N2 C1 1.343(4) . ?
N3 C1 1.357(4) . ?
N3 C2 1.321(4) . ?
N4 C3 1.361(4) . ?
N4 C7 1.340(4) . ?
C1 C18 1.473(5) . ?
C2 C3 1.454(5) . ?
C3 C4 1.374(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(5) . ?
C5 C6 1.389(5) . ?
C5 C8 1.476(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(5) . ?
C8 C13 1.397(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(5) . ?
C11 C12 1.392(5) . ?
C11 C14 1.524(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.536(5) . ?
C14 C16 1.534(5) . ?
C14 C17 1.533(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.384(5) . ?
C18 C23 1.387(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(6) . ?
C21 C22 1.390(6) . ?
C21 C24 1.536(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.574(5) . ?
C24 C25A 1.550(5) . ?
C24 C26 1.553(5) . ?
C24 C26A 1.540(5) . ?
C24 C27 1.540(5) . ?
C24 C27A 1.577(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 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 N1 180.00(11) . 2_566 ?
N1 Pt1 N4 79.05(11) 2_566 2_566 ?
N1 Pt1 N4 100.95(11) 2_566 . ?
N1 Pt1 N4 100.95(11) . 2_566 ?
N1 Pt1 N4 79.05(11) . . ?
N4 Pt1 N4 180.0 . 2_566 ?
N2 N1 Pt1 135.5(2) . . ?
C2 N1 Pt1 116.2(2) . . ?
C2 N1 N2 108.3(3) . . ?
C1 N2 N1 102.8(3) . . ?
C2 N3 C1 101.1(3) . . ?
C3 N4 Pt1 116.0(2) . . ?
C7 N4 Pt1 125.4(2) . . ?
C7 N4 C3 118.5(3) . . ?
N2 C1 N3 114.9(3) . . ?
N2 C1 C18 122.0(3) . . ?
N3 C1 C18 123.1(3) . . ?
N1 C2 C3 115.8(3) . . ?
N3 C2 N1 112.9(3) . . ?
N3 C2 C3 131.2(3) . . ?
N4 C3 C2 112.6(3) . . ?
N4 C3 C4 122.3(3) . . ?
C4 C3 C2 125.1(3) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C8 121.8(3) . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C8 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
N4 C7 C6 121.3(3) . . ?
N4 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C5 122.0(3) . . ?
C9 C8 C13 117.4(3) . . ?
C13 C8 C5 120.5(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.9(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C14 123.3(3) . . ?
C12 C11 C10 116.5(3) . . ?
C12 C11 C14 120.1(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.3(3) . . ?
C13 C12 H12 118.8 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C11 C14 C15 112.0(3) . . ?
C11 C14 C16 108.8(3) . . ?
C11 C14 C17 110.9(3) . . ?
C16 C14 C15 108.7(3) . . ?
C17 C14 C15 108.1(3) . . ?
C17 C14 C16 108.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C1 121.1(3) . . ?
C19 C18 C23 118.4(3) . . ?
C23 C18 C1 120.4(3) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 117.2(4) . . ?
C20 C21 C24 121.0(4) . . ?
C22 C21 C24 121.8(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 H23 119.8 . . ?
C21 C24 C25 107.8(6) . . ?
C21 C24 C25A 107.5(5) . . ?
C21 C24 C26 108.0(4) . . ?
C21 C24 C26A 114.8(6) . . ?
C21 C24 C27 120.2(6) . . ?
C21 C24 C27A 107.7(5) . . ?
C25A C24 C27A 99.7(6) . . ?
C26 C24 C25 96.2(6) . . ?
C26A C24 C25A 120.1(7) . . ?
C26A C24 C27A 105.3(7) . . ?
C27 C24 C25 100.4(7) . . ?
C27 C24 C26 120.2(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26A H26D 109.5 . . ?
C24 C26A H26E 109.5 . . ?
C24 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C27A H27D 109.5 . . ?
C24 C27A H27E 109.5 . . ?
C24 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 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 C2 C3 N4 0.3(4) . . . . ?
N3 C2 C3 N4 -178.0(3) . . . . ?
C4 C3 C2 N1 -179.3(3) . . . . ?
C4 C3 C2 N3 2.4(6) . . . . ?
C4 C5 C8 C9 -32.4(5) . . . . ?
C4 C5 C8 C13 147.4(3) . . . . ?
C6 C5 C8 C9 148.2(3) . . . . ?
C6 C5 C8 C13 -32.0(5) . . . . ?
C10 C11 C14 C15 14.6(5) . . . . ?
C10 C11 C14 C16 -105.6(4) . . . . ?
C10 C11 C14 C17 135.5(4) . . . . ?
C12 C11 C14 C15 -167.8(3) . . . . ?
C12 C11 C14 C16 72.0(4) . . . . ?
C12 C11 C14 C17 -46.9(4) . . . . ?
C19 C18 C1 N2 -11.7(5) . . . . ?
C19 C18 C1 N3 168.6(3) . . . . ?
C20 C21 C24 C25 37.9(7) . . . . ?
C20 C21 C24 C25A 104.5(6) . . . . ?
C20 C21 C24 C26 -65.0(6) . . . . ?
C20 C21 C24 C26A -31.9(8) . . . . ?
C20 C21 C24 C27 151.9(7) . . . . ?
C20 C21 C24 C27A -148.9(5) . . . . ?
C22 C21 C24 C25 -142.1(6) . . . . ?
C22 C21 C24 C25A -75.5(7) . . . . ?
C22 C21 C24 C26 115.0(6) . . . . ?
C22 C21 C24 C26A 148.0(7) . . . . ?
C22 C21 C24 C27 -28.2(9) . . . . ?
C22 C21 C24 C27A 31.1(6) . . . . ?
C23 C18 C1 N2 167.0(3) . . . . ?
C23 C18 C1 N3 -12.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_PTL12_16srv190
_database_code_depnum_ccdc_archive 'CCDC 1894905'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-09-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 N8 Pt'
_chemical_formula_sum            'C34 H34 N8 Pt'
_chemical_formula_weight         749.77
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6673(5)
_cell_length_b                   5.5870(3)
_cell_length_c                   21.8713(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.0279(15)
_cell_angle_gamma                90
_cell_volume                     1399.36(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    5.055
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0845 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.7557.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2989
_reflns_number_total             4081
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.462
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+8.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.0000 1.0000 0.5000 0.01073(7) Uani 1 2 d S T P . .
N1 N -0.0647(3) 1.1242(7) 0.41288(17) 0.0106(7) Uani 1 1 d . . . . .
N2 N 0.0651(3) 0.7592(7) 0.44878(18) 0.0114(8) Uani 1 1 d . . . . .
N3 N 0.1368(4) 0.5672(7) 0.46042(19) 0.0121(8) Uani 1 1 d . . . . .
N4 N 0.0949(3) 0.6366(7) 0.35607(18) 0.0122(8) Uani 1 1 d . . . . .
C1 C -0.1332(4) 1.3154(9) 0.3993(2) 0.0145(9) Uani 1 1 d . . . . .
H1 H -0.1558 1.4030 0.4323 0.017 Uiso 1 1 calc R . . . .
C2 C -0.1720(4) 1.3895(9) 0.3388(2) 0.0154(9) Uani 1 1 d . . . . .
H2 H -0.2203 1.5270 0.3304 0.018 Uiso 1 1 calc R . . . .
C3 C -0.1400(4) 1.2622(9) 0.2901(2) 0.0151(9) Uani 1 1 d . . . . .
H3 H -0.1669 1.3100 0.2481 0.018 Uiso 1 1 calc R . . . .
C4 C -0.0682(4) 1.0644(9) 0.3039(2) 0.0134(10) Uani 1 1 d . . . . .
H4 H -0.0443 0.9756 0.2715 0.016 Uiso 1 1 calc R . . . .
C5 C -0.0319(4) 0.9979(11) 0.36528(19) 0.0139(8) Uani 1 1 d . . . . .
C6 C 0.0426(4) 0.7958(9) 0.3868(2) 0.0116(9) Uani 1 1 d . . . . .
C7 C 0.1525(4) 0.4977(11) 0.40352(19) 0.0141(8) Uani 1 1 d . . . . .
C8 C 0.2285(4) 0.2999(9) 0.3943(2) 0.0119(9) Uani 1 1 d . . . . .
C9 C 0.2611(4) 0.2666(9) 0.3366(2) 0.0140(9) Uani 1 1 d . . . . .
H9 H 0.2255 0.3598 0.3018 0.017 Uiso 1 1 calc R . . . .
C10 C 0.3454(4) 0.0977(10) 0.3301(2) 0.0156(9) Uani 1 1 d . . . . .
H10 H 0.3670 0.0799 0.2906 0.019 Uiso 1 1 calc R . . . .
C11 C 0.3994(4) -0.0465(7) 0.3791(2) 0.0102(9) Uani 1 1 d . . . . .
C12 C 0.3594(4) -0.0235(10) 0.4353(2) 0.0163(10) Uani 1 1 d . . . . .
H12 H 0.3896 -0.1268 0.4691 0.020 Uiso 1 1 calc R . . . .
C13 C 0.2762(4) 0.1479(9) 0.4428(2) 0.0134(9) Uani 1 1 d . . . . .
H13 H 0.2518 0.1609 0.4817 0.016 Uiso 1 1 calc R . . . .
C14 C 0.5031(4) -0.2042(9) 0.3729(2) 0.0136(9) Uani 1 1 d . . . . .
C15 C 0.6116(5) -0.0425(8) 0.3799(3) 0.0200(12) Uani 1 1 d . . . . .
H15A H 0.5998 0.0783 0.3468 0.030 Uiso 1 1 calc GR . . . .
H15B H 0.6801 -0.1399 0.3769 0.030 Uiso 1 1 calc GR . . . .
H15C H 0.6240 0.0372 0.4206 0.030 Uiso 1 1 calc GR . . . .
C16 C 0.4852(5) -0.3238(9) 0.3091(2) 0.0198(11) Uani 1 1 d . . . . .
H16A H 0.4104 -0.4089 0.3014 0.030 Uiso 1 1 calc GR . . . .
H16B H 0.5487 -0.4376 0.3081 0.030 Uiso 1 1 calc GR . . . .
H16C H 0.4849 -0.2017 0.2769 0.030 Uiso 1 1 calc GR . . . .
C17 C 0.5258(5) -0.3997(9) 0.4227(2) 0.0167(10) Uani 1 1 d . . . . .
H17A H 0.5450 -0.3258 0.4640 0.025 Uiso 1 1 calc GR . . . .
H17B H 0.5913 -0.4998 0.4159 0.025 Uiso 1 1 calc GR . . . .
H17C H 0.4558 -0.4990 0.4201 0.025 Uiso 1 1 calc GR . . . .


_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 2.033(4) 3_576 ?
Pt1 N1 2.033(4) . ?
Pt1 N2 1.992(4) . ?
Pt1 N2 1.992(4) 3_576 ?
N1 C1 1.333(6) . ?
N1 C5 1.371(6) . ?
N2 N3 1.354(6) . ?
N2 C6 1.346(6) . ?
N3 C7 1.349(6) . ?
N4 C6 1.331(6) . ?
N4 C7 1.365(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
C5 C6 1.447(7) . ?
C7 C8 1.455(7) . ?
C8 C9 1.397(6) . ?
C8 C13 1.389(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(7) . ?
C11 C12 1.402(6) . ?
C11 C14 1.524(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.538(7) . ?
C14 C16 1.525(7) . ?
C14 C17 1.530(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 N1 180.0 3_576 . ?
N2 Pt1 N1 100.57(16) 3_576 . ?
N2 Pt1 N1 79.43(16) . . ?
N2 Pt1 N1 100.57(16) . 3_576 ?
N2 Pt1 N1 79.43(16) 3_576 3_576 ?
N2 Pt1 N2 180.0 . 3_576 ?
C1 N1 Pt1 125.5(3) . . ?
C1 N1 C5 119.1(4) . . ?
C5 N1 Pt1 115.4(3) . . ?
N3 N2 Pt1 135.9(3) . . ?
C6 N2 Pt1 116.2(3) . . ?
C6 N2 N3 107.7(4) . . ?
C7 N3 N2 104.0(4) . . ?
C6 N4 C7 101.7(4) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(5) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.4(5) . . ?
N1 C5 C6 113.1(4) . . ?
C4 C5 C6 125.5(5) . . ?
N2 C6 C5 115.8(4) . . ?
N4 C6 N2 112.8(4) . . ?
N4 C6 C5 131.4(4) . . ?
N3 C7 N4 113.8(5) . . ?
N3 C7 C8 122.7(4) . . ?
N4 C7 C8 123.4(4) . . ?
C9 C8 C7 120.3(4) . . ?
C13 C8 C7 121.6(4) . . ?
C13 C8 C9 118.0(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.5(4) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 116.4(4) . . ?
C10 C11 C14 121.0(4) . . ?
C12 C11 C14 122.3(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 121.1(4) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C11 C14 C15 107.7(4) . . ?
C11 C14 C16 111.3(4) . . ?
C11 C14 C17 112.4(4) . . ?
C16 C14 C15 108.4(4) . . ?
C16 C14 C17 108.2(4) . . ?
C17 C14 C15 108.7(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 N2 1.8(6) . . . . ?
N1 C5 C6 N4 -177.6(5) . . . . ?
C4 C5 C6 N2 -178.4(5) . . . . ?
C4 C5 C6 N4 2.2(9) . . . . ?
C9 C8 C7 N3 -166.5(5) . . . . ?
C9 C8 C7 N4 10.4(7) . . . . ?
C10 C11 C14 C15 77.5(6) . . . . ?
C10 C11 C14 C16 -41.2(6) . . . . ?
C10 C11 C14 C17 -162.8(4) . . . . ?
C12 C11 C14 C15 -97.2(5) . . . . ?
C12 C11 C14 C16 144.1(5) . . . . ?
C12 C11 C14 C17 22.5(6) . . . . ?
C13 C8 C7 N3 9.7(7) . . . . ?
C13 C8 C7 N4 -173.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
