# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1949024'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Faculty of Chemistry, Jagiellonian University, Krakow, Poland
Poland
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_audit_creation_date             2018-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 N4 Pt, 2(C24 H20 P), C8 N6'
_chemical_formula_sum            'C60 H40 N10 P2 Pt'
_chemical_formula_weight         1158.05
_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'
P P 0.1023 0.0942 '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                   7.4207(12)
_cell_length_b                   13.813(2)
_cell_length_c                   13.904(2)
_cell_angle_alpha                110.437(5)
_cell_angle_beta                 102.133(5)
_cell_angle_gamma                92.075(5)
_cell_volume                     1296.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3620
_cell_measurement_temperature    220
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    2.818
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0679 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.8450. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15299
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.639
_diffrn_ambient_temperature      220
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3935
_reflns_number_total             4552
_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_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.049
_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)+(0.0167P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0628
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C8(H8), C24(H24), C12(H12), C20(H20), C10(H10), C29(H29), C26(H26),
 C28(H28), C27(H27), C18(H18), C9(H9), C23(H23), C11(H11), C21(H21), C22(H22),
 C17(H17), C14(H14), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.500000 1.000000 0.500000 0.03480(10) Uani 1 2 d S T P . .
P1 P 0.27990(14) 0.68772(8) 0.80367(8) 0.0279(3) Uani 1 1 d . . . . .
N4 N -0.0147(4) 0.9174(3) 0.5359(3) 0.0313(9) Uani 1 1 d . . . . .
C5 C -0.0105(5) 1.0155(3) 0.5979(3) 0.0278(10) Uani 1 1 d . . . . .
C4 C -0.0044(5) 0.9020(3) 0.4373(3) 0.0283(10) Uani 1 1 d . . . . .
N3 N -0.0102(6) 0.7112(3) 0.3101(3) 0.0505(11) Uani 1 1 d . . . . .
C1 C 0.5409(6) 0.9075(4) 0.3615(4) 0.0445(13) Uani 1 1 d . . . . .
N2 N 0.3851(5) 0.8052(3) 0.5513(3) 0.0494(11) Uani 1 1 d . . . . .
N1 N 0.5681(6) 0.8550(3) 0.2822(4) 0.0558(12) Uani 1 1 d . . . . .
N5 N -0.0283(6) 1.0502(3) 0.7909(3) 0.0578(12) Uani 1 1 d . . . . .
C7 C 0.0940(5) 0.6965(3) 0.7032(3) 0.0273(10) Uani 1 1 d . . . . .
C30 C 0.4178(6) 0.8832(3) 0.8182(3) 0.0326(11) Uani 1 1 d . . . . .
H30 H 0.308479 0.880365 0.768316 0.039 Uiso 1 1 calc R . . . .
C8 C -0.0364(5) 0.7639(3) 0.7335(3) 0.0325(11) Uani 1 1 d . . . . .
H8 H -0.023953 0.803872 0.805406 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1784(5) 0.6756(3) 0.9052(3) 0.0274(10) Uani 1 1 d . . . . .
C6 C -0.0202(6) 1.0356(3) 0.7063(4) 0.0387(12) Uani 1 1 d . . . . .
C3 C -0.0079(6) 0.7941(4) 0.3673(3) 0.0354(11) Uani 1 1 d . . . . .
C25 C 0.4467(5) 0.8012(3) 0.8533(3) 0.0272(10) Uani 1 1 d . . . . .
C24 C 0.2536(6) 0.7280(3) 1.0123(3) 0.0355(11) Uani 1 1 d . . . . .
H24 H 0.364604 0.773163 1.034756 0.043 Uiso 1 1 calc R . . . .
C13 C 0.4000(5) 0.5772(3) 0.7525(3) 0.0319(11) Uani 1 1 d . . . . .
C12 C 0.0748(6) 0.6373(3) 0.5967(3) 0.0326(11) Uani 1 1 d . . . . .
H12 H 0.161799 0.591610 0.575027 0.039 Uiso 1 1 calc R . . . .
C2 C 0.4281(6) 0.8768(4) 0.5332(4) 0.0391(12) Uani 1 1 d . . . . .
C20 C 0.0113(6) 0.6094(3) 0.8739(3) 0.0376(11) Uani 1 1 d . . . . .
H20 H -0.041942 0.573122 0.801671 0.045 Uiso 1 1 calc R . . . .
C10 C -0.2018(6) 0.7137(3) 0.5541(4) 0.0418(12) Uani 1 1 d . . . . .
H10 H -0.302345 0.719393 0.503342 0.050 Uiso 1 1 calc R . . . .
C29 C 0.5507(7) 0.9691(3) 0.8569(4) 0.0443(12) Uani 1 1 d . . . . .
H29 H 0.532279 1.024787 0.833370 0.053 Uiso 1 1 calc R . . . .
C26 C 0.6108(6) 0.8053(3) 0.9260(3) 0.0367(11) Uani 1 1 d . . . . .
H26 H 0.632368 0.748988 0.948349 0.044 Uiso 1 1 calc R . . . .
C28 C 0.7096(6) 0.9723(4) 0.9300(4) 0.0451(13) Uani 1 1 d . . . . .
H28 H 0.798920 1.031108 0.956796 0.054 Uiso 1 1 calc R . . . .
C27 C 0.7404(6) 0.8909(4) 0.9647(3) 0.0425(12) Uani 1 1 d . . . . .
H27 H 0.849914 0.894285 1.014729 0.051 Uiso 1 1 calc R . . . .
C18 C 0.3810(6) 0.4895(3) 0.7801(4) 0.0430(12) Uani 1 1 d . . . . .
H18 H 0.305118 0.487061 0.825709 0.052 Uiso 1 1 calc R . . . .
C9 C -0.1827(6) 0.7724(3) 0.6593(4) 0.0386(12) Uani 1 1 d . . . . .
H9 H -0.269706 0.818326 0.680277 0.046 Uiso 1 1 calc R . . . .
C23 C 0.1676(7) 0.7146(3) 1.0859(4) 0.0447(13) Uani 1 1 d . . . . .
H23 H 0.221751 0.749054 1.158322 0.054 Uiso 1 1 calc R . . . .
C11 C -0.0750(6) 0.6468(3) 0.5229(3) 0.0419(12) Uani 1 1 d . . . . .
H11 H -0.089575 0.606916 0.450845 0.050 Uiso 1 1 calc R . . . .
C21 C -0.0750(7) 0.5973(4) 0.9480(4) 0.0472(13) Uani 1 1 d . . . . .
H21 H -0.186514 0.552711 0.926412 0.057 Uiso 1 1 calc R . . . .
C22 C 0.0019(7) 0.6506(4) 1.0539(4) 0.0501(13) Uani 1 1 d . . . . .
H22 H -0.058470 0.643429 1.104521 0.060 Uiso 1 1 calc R . . . .
C17 C 0.4778(7) 0.4061(4) 0.7381(4) 0.0629(17) Uani 1 1 d . . . . .
H17 H 0.467515 0.346703 0.755858 0.075 Uiso 1 1 calc R . . . .
C14 C 0.5095(6) 0.5795(4) 0.6844(4) 0.0467(13) Uani 1 1 d . . . . .
H14 H 0.520202 0.638075 0.665423 0.056 Uiso 1 1 calc R . . . .
C16 C 0.5874(7) 0.4099(4) 0.6713(5) 0.0680(19) Uani 1 1 d . . . . .
H16 H 0.652168 0.353317 0.643739 0.082 Uiso 1 1 calc R . . . .
C15 C 0.6033(6) 0.4961(4) 0.6443(4) 0.0624(17) Uani 1 1 d . . . . .
H15 H 0.678479 0.498113 0.598240 0.075 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.997(5) . ?
Pt1 C1 1.997(5) 2_676 ?
Pt1 C2 1.995(5) 2_676 ?
Pt1 C2 1.995(5) . ?
P1 C7 1.785(4) . ?
P1 C19 1.786(4) . ?
P1 C25 1.792(4) . ?
P1 C13 1.800(4) . ?
N4 C5 1.322(5) . ?
N4 C4 1.332(5) . ?
C5 C4 1.398(5) 2_576 ?
C5 C6 1.451(6) . ?
C4 C3 1.464(6) . ?
N3 C3 1.140(5) . ?
C1 N1 1.153(5) . ?
N2 C2 1.153(5) . ?
N5 C6 1.137(5) . ?
C7 C8 1.395(5) . ?
C7 C12 1.393(5) . ?
C30 C25 1.387(5) . ?
C30 C29 1.384(6) . ?
C8 C9 1.371(5) . ?
C19 C24 1.386(5) . ?
C19 C20 1.406(5) . ?
C25 C26 1.395(5) . ?
C24 C23 1.374(6) . ?
C13 C18 1.403(6) . ?
C13 C14 1.378(6) . ?
C12 C11 1.389(5) . ?
C20 C21 1.375(6) . ?
C10 C9 1.376(6) . ?
C10 C11 1.372(6) . ?
C29 C28 1.372(6) . ?
C26 C27 1.367(6) . ?
C28 C27 1.379(6) . ?
C18 C17 1.397(6) . ?
C23 C22 1.381(6) . ?
C21 C22 1.376(6) . ?
C17 C16 1.370(7) . ?
C14 C15 1.376(6) . ?
C16 C15 1.377(7) . ?

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 C1 180.0(2) . 2_676 ?
C2 Pt1 C1 89.06(19) . 2_676 ?
C2 Pt1 C1 89.06(19) 2_676 . ?
C2 Pt1 C1 90.94(19) 2_676 2_676 ?
C2 Pt1 C1 90.93(19) . . ?
C2 Pt1 C2 180.0 2_676 . ?
C7 P1 C19 106.60(18) . . ?
C7 P1 C25 110.31(19) . . ?
C7 P1 C13 111.14(18) . . ?
C19 P1 C25 111.24(19) . . ?
C19 P1 C13 110.4(2) . . ?
C25 P1 C13 107.15(19) . . ?
C5 N4 C4 115.7(3) . . ?
N4 C5 C4 122.4(4) . 2_576 ?
N4 C5 C6 117.4(4) . . ?
C4 C5 C6 120.2(4) 2_576 . ?
N4 C4 C5 121.9(4) . 2_576 ?
N4 C4 C3 116.7(4) . . ?
C5 C4 C3 121.4(4) 2_576 . ?
N1 C1 Pt1 178.6(4) . . ?
C8 C7 P1 118.4(3) . . ?
C12 C7 P1 122.0(3) . . ?
C12 C7 C8 119.6(4) . . ?
C29 C30 C25 119.7(4) . . ?
C9 C8 C7 120.5(4) . . ?
C24 C19 P1 124.0(3) . . ?
C24 C19 C20 118.4(4) . . ?
C20 C19 P1 117.6(3) . . ?
N5 C6 C5 179.3(5) . . ?
N3 C3 C4 177.6(5) . . ?
C30 C25 P1 121.2(3) . . ?
C30 C25 C26 119.7(4) . . ?
C26 C25 P1 119.1(3) . . ?
C23 C24 C19 120.7(4) . . ?
C18 C13 P1 120.8(4) . . ?
C14 C13 P1 118.8(3) . . ?
C14 C13 C18 120.4(4) . . ?
C11 C12 C7 119.0(4) . . ?
N2 C2 Pt1 179.3(4) . . ?
C21 C20 C19 120.6(4) . . ?
C11 C10 C9 120.4(4) . . ?
C28 C29 C30 119.6(4) . . ?
C27 C26 C25 120.1(4) . . ?
C29 C28 C27 121.2(4) . . ?
C26 C27 C28 119.6(4) . . ?
C17 C18 C13 118.3(5) . . ?
C8 C9 C10 119.9(4) . . ?
C24 C23 C22 120.3(4) . . ?
C10 C11 C12 120.7(4) . . ?
C20 C21 C22 119.9(5) . . ?
C21 C22 C23 120.1(5) . . ?
C16 C17 C18 120.6(5) . . ?
C15 C14 C13 120.0(5) . . ?
C17 C16 C15 120.3(5) . . ?
C14 C15 C16 120.3(6) . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1949026'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Faculty of Chemistry, Jagiellonian University, Krakow, Poland
Poland
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_audit_creation_date             2018-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 N4 Pt, 2(C24 H20 P), 2(C H2 Cl2), 2(C8 N6)'
_chemical_formula_sum            'C70 H44 Cl4 N16 P2 Pt'
_chemical_formula_weight         1508.04
_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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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                   11.4938(3)
_cell_length_b                   12.2977(4)
_cell_length_c                   12.9083(4)
_cell_angle_alpha                106.1210(10)
_cell_angle_beta                 101.0370(10)
_cell_angle_gamma                105.2820(10)
_cell_volume                     1620.42(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0654 before and 0.0382 after correction. The Ratio of minimum to maximum transmission is 0.7620. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23148
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7387
_reflns_number_total             7390
_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_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.051
_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)+(0.0304P)²+1.7788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C24(H24), C22(H22), C25(H25), C34(H34), C16(H16), C32(H32),
 C15(H15), C18(H18), C20(H20), C14(H14), C13(H13), C26(H26), C28(H28), C33(H33),
  C27(H27), C30(H30), C12(H12), C19(H19), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 1.000000 1.000000 0.00993(4) Uani 1 2 d S T P . .
P1 P 0.49218(4) 0.41898(4) 0.69659(4) 0.00912(9) Uani 1 1 d . . . . .
Cl2 Cl -0.11951(10) 1.24393(10) 0.70908(9) 0.0602(2) Uani 1 1 d . . . . .
Cl1 Cl 0.09820(14) 1.3982(2) 0.89804(13) 0.1493(10) Uani 1 1 d . . . . .
N4 N 0.41434(16) 0.95729(16) 0.89146(14) 0.0139(3) Uani 1 1 d . . . . .
N1 N 0.29438(17) 1.10557(17) 1.10524(15) 0.0166(4) Uani 1 1 d . . . . .
N7 N 0.11525(16) 1.09649(16) 0.54796(15) 0.0142(3) Uani 1 1 d . . . . .
N3 N 0.16907(19) 0.76058(19) 0.93447(17) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.18719(19) 1.06723(18) 1.06800(16) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.0259(2) 0.9919(2) 0.84886(18) 0.0196(4) Uani 1 1 d . . . . .
N8 N 0.01045(19) 1.31694(18) 0.48800(18) 0.0230(4) Uani 1 1 d . . . . .
C4 C 0.38614(19) 0.91988(18) 0.97366(17) 0.0130(4) Uani 1 1 d . . . . .
C5 C 0.52854(19) 1.03751(18) 0.91794(17) 0.0130(4) Uani 1 1 d . . . . .
N5 N 0.60087(19) 1.12263(18) 0.76984(16) 0.0205(4) Uani 1 1 d . . . . .
N6 N 0.30437(19) 0.94185(19) 0.63060(19) 0.0249(4) Uani 1 1 d . . . . .
C21 C 0.3561(2) 0.2379(2) 0.89162(19) 0.0178(4) Uani 1 1 d . . . . .
H21 H 0.279543 0.179979 0.885892 0.021 Uiso 1 1 calc R . . . .
N2 N 0.0410(2) 0.9902(2) 0.76407(18) 0.0340(5) Uani 1 1 d . . . . .
C24 C 0.72576(19) 0.59640(18) 0.79830(17) 0.0139(4) Uani 1 1 d . . . . .
H24 H 0.689526 0.629392 0.854319 0.017 Uiso 1 1 calc R . . . .
C22 C 0.36895(19) 0.27756(18) 0.80219(18) 0.0149(4) Uani 1 1 d . . . . .
H22 H 0.301188 0.246571 0.735187 0.018 Uiso 1 1 calc R . . . .
C6 C 0.5656(2) 1.08234(19) 0.83269(17) 0.0157(4) Uani 1 1 d . . . . .
C3 C 0.2636(2) 0.83171(19) 0.94916(17) 0.0164(4) Uani 1 1 d . . . . .
C25 C 0.85092(19) 0.65193(18) 0.80615(18) 0.0156(4) Uani 1 1 d . . . . .
H25 H 0.901270 0.721849 0.868965 0.019 Uiso 1 1 calc R . . . .
C8 C 0.10570(19) 0.98649(19) 0.54862(16) 0.0130(4) Uani 1 1 d . . . . .
C34 C 0.32659(18) 0.30091(18) 0.48134(16) 0.0118(4) Uani 1 1 d . . . . .
H34 H 0.305147 0.371844 0.490762 0.014 Uiso 1 1 calc R . . . .
C23 C 0.65340(18) 0.49092(17) 0.70661(17) 0.0115(4) Uani 1 1 d . . . . .
C16 C 0.46451(19) 0.63671(18) 0.69223(17) 0.0136(4) Uani 1 1 d . . . . .
H16 H 0.549433 0.660995 0.690287 0.016 Uiso 1 1 calc R . . . .
C32 C 0.3018(2) 0.09938(18) 0.36799(17) 0.0148(4) Uani 1 1 d . . . . .
H32 H 0.262520 0.032663 0.299859 0.018 Uiso 1 1 calc R . . . .
C15 C 0.3944(2) 0.71304(19) 0.68805(17) 0.0164(4) Uani 1 1 d . . . . .
H15 H 0.432018 0.789861 0.684063 0.020 Uiso 1 1 calc R . . . .
C29 C 0.41681(18) 0.29440(17) 0.56698(16) 0.0104(3) Uani 1 1 d . . . . .
C9 C 0.00901(19) 1.10950(18) 0.49889(16) 0.0128(4) Uani 1 1 d . . . . .
C10 C 0.01348(19) 1.2268(2) 0.49382(18) 0.0169(4) Uani 1 1 d . . . . .
C18 C 0.5825(2) 0.40661(18) 0.90852(17) 0.0147(4) Uani 1 1 d . . . . .
H18 H 0.659852 0.463307 0.914144 0.018 Uiso 1 1 calc R . . . .
C20 C 0.4557(2) 0.2833(2) 0.98963(18) 0.0180(4) Uani 1 1 d . . . . .
H20 H 0.446482 0.257469 1.051373 0.022 Uiso 1 1 calc R . . . .
C14 C 0.2702(2) 0.6776(2) 0.68968(18) 0.0177(4) Uani 1 1 d . . . . .
H14 H 0.222652 0.729660 0.686017 0.021 Uiso 1 1 calc R . . . .
C13 C 0.2148(2) 0.5653(2) 0.69670(19) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.129510 0.540985 0.697676 0.022 Uiso 1 1 calc R . . . .
C26 C 0.90238(19) 0.6055(2) 0.72245(19) 0.0177(4) Uani 1 1 d . . . . .
H26 H 0.987445 0.644780 0.727561 0.021 Uiso 1 1 calc R . . . .
C28 C 0.70605(19) 0.44358(19) 0.62320(17) 0.0141(4) Uani 1 1 d . . . . .
H28 H 0.657110 0.372106 0.561485 0.017 Uiso 1 1 calc R . . . .
C7 C 0.2180(2) 0.96549(19) 0.59778(18) 0.0172(4) Uani 1 1 d . . . . .
C33 C 0.26860(19) 0.20236(18) 0.38220(17) 0.0135(4) Uani 1 1 d . . . . .
H33 H 0.206202 0.205422 0.324080 0.016 Uiso 1 1 calc R . . . .
C17 C 0.48182(19) 0.36323(17) 0.81081(16) 0.0113(4) Uani 1 1 d . . . . .
C11 C 0.40919(18) 0.52429(17) 0.69930(16) 0.0112(4) Uani 1 1 d . . . . .
C27 C 0.8306(2) 0.5017(2) 0.63106(19) 0.0175(4) Uani 1 1 d . . . . .
H27 H 0.866556 0.470673 0.574058 0.021 Uiso 1 1 calc R . . . .
C30 C 0.4496(2) 0.19042(19) 0.55323(17) 0.0144(4) Uani 1 1 d . . . . .
H30 H 0.510403 0.186149 0.611811 0.017 Uiso 1 1 calc R . . . .
C12 C 0.28375(19) 0.48929(19) 0.70222(18) 0.0152(4) Uani 1 1 d . . . . .
H12 H 0.246168 0.413361 0.707999 0.018 Uiso 1 1 calc R . . . .
C19 C 0.5685(2) 0.36620(19) 0.99734(17) 0.0177(4) Uani 1 1 d . . . . .
H19 H 0.636700 0.395529 1.063843 0.021 Uiso 1 1 calc R . . . .
C31 C 0.3921(2) 0.09361(19) 0.45303(18) 0.0159(4) Uani 1 1 d . . . . .
H31 H 0.414701 0.023177 0.442552 0.019 Uiso 1 1 calc R . . . .
C35 C -0.0383(4) 1.2711(4) 0.8478(4) 0.0636(11) Uani 1 1 d . . . . .
H35A H -0.015041 1.200153 0.851924 0.076 Uiso 1 1 calc R . . . .
H35B H -0.094157 1.283200 0.896462 0.076 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.005(2) 2_577 ?
Pt1 C1 2.005(2) . ?
Pt1 C2 2.009(2) . ?
Pt1 C2 2.009(2) 2_577 ?
P1 C23 1.793(2) . ?
P1 C29 1.794(2) . ?
P1 C17 1.801(2) . ?
P1 C11 1.796(2) . ?
Cl2 C35 1.747(4) . ?
Cl1 C35 1.755(5) . ?
N4 C4 1.329(3) . ?
N4 C5 1.331(3) . ?
N1 C1 1.146(3) . ?
N7 C8 1.331(3) . ?
N7 C9 1.334(3) . ?
N3 C3 1.144(3) . ?
C2 N2 1.136(3) . ?
N8 C10 1.140(3) . ?
C4 C5 1.411(3) 2_677 ?
C4 C3 1.447(3) . ?
C5 C6 1.445(3) . ?
N5 C6 1.145(3) . ?
N6 C7 1.144(3) . ?
C21 C22 1.390(3) . ?
C21 C20 1.393(3) . ?
C24 C25 1.391(3) . ?
C24 C23 1.406(3) . ?
C22 C17 1.402(3) . ?
C25 C26 1.387(3) . ?
C8 C9 1.406(3) 2_576 ?
C8 C7 1.445(3) . ?
C34 C29 1.399(3) . ?
C34 C33 1.392(3) . ?
C23 C28 1.397(3) . ?
C16 C15 1.395(3) . ?
C16 C11 1.397(3) . ?
C32 C33 1.391(3) . ?
C32 C31 1.391(3) . ?
C15 C14 1.384(3) . ?
C29 C30 1.401(3) . ?
C9 C10 1.450(3) . ?
C18 C17 1.399(3) . ?
C18 C19 1.390(3) . ?
C20 C19 1.388(3) . ?
C14 C13 1.396(3) . ?
C13 C12 1.383(3) . ?
C26 C27 1.392(3) . ?
C28 C27 1.391(3) . ?
C11 C12 1.403(3) . ?
C30 C31 1.389(3) . ?

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 C1 180.0 2_577 . ?
C1 Pt1 C2 90.91(8) 2_577 . ?
C1 Pt1 C2 89.09(8) 2_577 2_577 ?
C1 Pt1 C2 89.09(8) . . ?
C1 Pt1 C2 90.91(8) . 2_577 ?
C2 Pt1 C2 180.00(13) 2_577 . ?
C23 P1 C29 110.87(9) . . ?
C23 P1 C17 110.52(9) . . ?
C23 P1 C11 109.43(9) . . ?
C29 P1 C17 108.08(9) . . ?
C29 P1 C11 107.87(9) . . ?
C11 P1 C17 110.03(9) . . ?
C4 N4 C5 115.64(18) . . ?
C8 N7 C9 115.63(18) . . ?
N1 C1 Pt1 178.94(18) . . ?
N2 C2 Pt1 178.4(2) . . ?
N4 C4 C5 122.27(19) . 2_677 ?
N4 C4 C3 117.96(18) . . ?
C5 C4 C3 119.76(19) 2_677 . ?
N4 C5 C4 122.08(19) . 2_677 ?
N4 C5 C6 118.69(18) . . ?
C4 C5 C6 119.22(19) 2_677 . ?
C22 C21 C20 119.8(2) . . ?
C25 C24 C23 119.33(19) . . ?
C21 C22 C17 120.05(19) . . ?
N5 C6 C5 176.1(2) . . ?
N3 C3 C4 176.5(2) . . ?
C26 C25 C24 120.1(2) . . ?
N7 C8 C9 122.09(19) . 2_576 ?
N7 C8 C7 118.44(18) . . ?
C9 C8 C7 119.45(19) 2_576 . ?
C33 C34 C29 119.31(18) . . ?
C24 C23 P1 119.38(15) . . ?
C28 C23 P1 120.28(15) . . ?
C28 C23 C24 120.33(18) . . ?
C15 C16 C11 119.63(19) . . ?
C31 C32 C33 120.34(19) . . ?
C14 C15 C16 120.4(2) . . ?
C34 C29 P1 120.56(15) . . ?
C34 C29 C30 120.62(18) . . ?
C30 C29 P1 118.82(15) . . ?
N7 C9 C8 122.28(19) . 2_576 ?
N7 C9 C10 118.36(18) . . ?
C8 C9 C10 119.36(19) 2_576 . ?
N8 C10 C9 176.5(2) . . ?
C19 C18 C17 119.54(19) . . ?
C19 C20 C21 120.2(2) . . ?
C15 C14 C13 120.0(2) . . ?
C12 C13 C14 120.1(2) . . ?
C25 C26 C27 120.61(19) . . ?
C27 C28 C23 119.58(19) . . ?
N6 C7 C8 175.4(2) . . ?
C32 C33 C34 120.16(18) . . ?
C22 C17 P1 118.88(15) . . ?
C18 C17 P1 121.22(15) . . ?
C18 C17 C22 119.86(18) . . ?
C16 C11 P1 121.45(15) . . ?
C16 C11 C12 119.75(18) . . ?
C12 C11 P1 118.70(15) . . ?
C28 C27 C26 120.0(2) . . ?
C31 C30 C29 119.30(18) . . ?
C13 C12 C11 120.03(19) . . ?
C20 C19 C18 120.5(2) . . ?
C30 C31 C32 120.27(19) . . ?
Cl2 C35 Cl1 111.7(2) . . ?

_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_Pt_salt
_database_code_depnum_ccdc_archive 'CCDC 1949027'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Faculty of Chemistry, Jagiellonian University, Krakow, Poland
Poland
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_audit_creation_date             2019-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 N4 Pt, 2(C24 H20 P), H2 O'
_chemical_formula_sum            'C52 H42 N4 O P2 Pt'
_chemical_formula_weight         995.92
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/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                   10.4893(2)
_cell_length_b                   15.9398(4)
_cell_length_c                   12.9612(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.7400(10)
_cell_angle_gamma                90
_cell_volume                     2159.67(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0812 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.7992. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27343
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2737
_reflns_number_total             3814
_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_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.041
_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)+5.7058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C4(H4), C22(H22), C19(H19), C16(H16), C5(H5), C24(H24),
 C8(H8), C11(H11), C14(H14), C6(H6), C12(H12), C13(H13), C25(H25), C20(H20),
 C18(H18), C23(H23), C17(H17), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.000000 0.01526(7) Uani 1 2 d S T P . .
P1 P 0.74191(13) 0.41589(9) 0.41936(10) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.1747(4) 0.3470(3) 0.0717(3) 0.0271(10) Uani 1 1 d . . . . .
N1 N 0.2488(4) 0.5989(3) -0.0463(3) 0.0366(11) Uani 1 1 d . . . . .
C3 C 0.6045(4) 0.3631(3) 0.3567(3) 0.0138(9) Uani 1 1 d . . . . .
C7 C 0.4405(4) 0.3484(3) 0.2171(3) 0.0217(10) Uani 1 1 d . . . . .
H7 H 0.398104 0.368782 0.154452 0.026 Uiso 1 1 calc R . . . .
C1 C 0.1553(5) 0.5634(3) -0.0306(3) 0.0233(11) Uani 1 1 d . . . . .
C10 C 0.8356(4) 0.4381(3) 0.6227(3) 0.0187(10) Uani 1 1 d . . . . .
H10 H 0.916973 0.442576 0.595966 0.022 Uiso 1 1 calc R . . . .
C2 C 0.1100(4) 0.4030(3) 0.0465(3) 0.0238(11) Uani 1 1 d . . . . .
C9 C 0.7266(4) 0.4216(3) 0.5560(3) 0.0141(9) Uani 1 1 d . . . . .
C4 C 0.5637(4) 0.2887(3) 0.3998(3) 0.0190(10) Uani 1 1 d . . . . .
H4 H 0.605959 0.268022 0.462320 0.023 Uiso 1 1 calc R . . . .
C22 C 0.7695(4) 0.5350(3) 0.2645(3) 0.0183(10) Uani 1 1 d . . . . .
H22 H 0.778820 0.488777 0.219484 0.022 Uiso 1 1 calc R . . . .
C19 C 1.0052(4) 0.2307(3) 0.4487(4) 0.0249(11) Uani 1 1 d . . . . .
H19 H 1.017557 0.180828 0.488381 0.030 Uiso 1 1 calc R . . . .
C16 C 0.9702(4) 0.3754(3) 0.3314(3) 0.0197(10) Uani 1 1 d . . . . .
H16 H 0.958421 0.425058 0.291129 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4621(4) 0.2450(3) 0.3516(3) 0.0202(10) Uani 1 1 d . . . . .
H5 H 0.434645 0.194220 0.381034 0.024 Uiso 1 1 calc R . . . .
C24 C 0.7565(4) 0.6830(3) 0.2921(4) 0.0252(11) Uani 1 1 d . . . . .
H24 H 0.757554 0.738567 0.265555 0.030 Uiso 1 1 calc R . . . .
C8 C 0.5423(4) 0.3924(3) 0.2645(3) 0.0197(10) Uani 1 1 d . . . . .
H8 H 0.570119 0.442721 0.234278 0.024 Uiso 1 1 calc R . . . .
C11 C 0.8242(5) 0.4477(3) 0.7279(3) 0.0226(11) Uani 1 1 d . . . . .
H11 H 0.897736 0.460067 0.773190 0.027 Uiso 1 1 calc R . . . .
C14 C 0.6078(4) 0.4136(3) 0.5960(3) 0.0190(10) Uani 1 1 d . . . . .
H14 H 0.533461 0.402256 0.551257 0.023 Uiso 1 1 calc R . . . .
C15 C 0.8825(4) 0.3543(3) 0.4025(3) 0.0143(9) Uani 1 1 d . . . . .
C6 C 0.4000(4) 0.2748(3) 0.2605(3) 0.0199(10) Uani 1 1 d . . . . .
H6 H 0.329596 0.244666 0.227838 0.024 Uiso 1 1 calc R . . . .
C21 C 0.7539(4) 0.5209(2) 0.3703(3) 0.0139(11) Uani 1 1 d . . . . .
C12 C 0.7065(5) 0.4395(3) 0.7671(4) 0.0244(11) Uani 1 1 d . . . . .
H12 H 0.699476 0.445693 0.839276 0.029 Uiso 1 1 calc R . . . .
C13 C 0.5990(4) 0.4224(3) 0.7021(4) 0.0243(11) Uani 1 1 d . . . . .
H13 H 0.518416 0.416508 0.729836 0.029 Uiso 1 1 calc R . . . .
C25 C 0.7402(4) 0.6701(3) 0.3965(4) 0.0224(11) Uani 1 1 d . . . . .
H25 H 0.729720 0.716922 0.440278 0.027 Uiso 1 1 calc R . . . .
C20 C 0.9002(4) 0.2813(3) 0.4612(4) 0.0208(10) Uani 1 1 d . . . . .
H20 H 0.840769 0.266344 0.509556 0.025 Uiso 1 1 calc R . . . .
C18 C 1.0923(4) 0.2524(3) 0.3784(4) 0.0241(11) Uani 1 1 d . . . . .
H18 H 1.164700 0.217826 0.370748 0.029 Uiso 1 1 calc R . . . .
C23 C 0.7712(4) 0.6157(3) 0.2267(3) 0.0228(11) Uani 1 1 d . . . . .
H23 H 0.782545 0.625101 0.155705 0.027 Uiso 1 1 calc R . . . .
C17 C 1.0741(4) 0.3241(3) 0.3197(4) 0.0258(11) Uani 1 1 d . . . . .
H17 H 1.133284 0.338308 0.270924 0.031 Uiso 1 1 calc R . . . .
C26 C 0.7391(5) 0.5893(3) 0.4374(4) 0.0208(13) Uani 1 1 d . . . . .
H26 H 0.728571 0.580468 0.508664 0.025 Uiso 1 1 calc R . . . .
O1 O 0.4965(9) 0.4910(9) -0.0542(8) 0.076(3) Uani 0.5 1 d . . . A -1
H1A H 0.433261 0.518241 -0.030520 0.114 Uiso 0.5 1 d G . . A -1
H1B H 0.467291 0.446552 -0.087315 0.114 Uiso 0.5 1 d G . . A -1


_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 1.985(5) 3_565 ?
Pt1 C1 1.985(5) . ?
Pt1 C2 1.993(5) . ?
Pt1 C2 1.993(5) 3_565 ?
P1 C3 1.803(4) . ?
P1 C9 1.794(4) . ?
P1 C15 1.800(4) . ?
P1 C21 1.799(4) . ?
N2 C2 1.152(6) . ?
N1 C1 1.165(6) . ?
C3 C4 1.393(6) . ?
C3 C8 1.394(6) . ?
C7 C8 1.378(6) . ?
C7 C6 1.384(6) . ?
C10 C9 1.400(6) . ?
C10 C11 1.388(6) . ?
C9 C14 1.394(6) . ?
C4 C5 1.379(6) . ?
C22 C21 1.411(6) . ?
C22 C23 1.377(6) . ?
C19 C20 1.385(6) . ?
C19 C18 1.386(6) . ?
C16 C15 1.396(6) . ?
C16 C17 1.381(6) . ?
C5 C6 1.384(6) . ?
C24 C25 1.393(6) . ?
C24 C23 1.384(6) . ?
C11 C12 1.379(6) . ?
C14 C13 1.393(6) . ?
C15 C20 1.395(6) . ?
C21 C26 1.411(6) . ?
C12 C13 1.377(6) . ?
C25 C26 1.393(7) . ?
C18 C17 1.377(6) . ?

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 C1 180.0 3_565 . ?
C1 Pt1 C2 89.51(19) . . ?
C1 Pt1 C2 89.51(19) 3_565 3_565 ?
C1 Pt1 C2 90.49(19) 3_565 . ?
C1 Pt1 C2 90.48(19) . 3_565 ?
C2 Pt1 C2 180.0 . 3_565 ?
C9 P1 C3 109.6(2) . . ?
C9 P1 C15 106.8(2) . . ?
C9 P1 C21 108.4(2) . . ?
C15 P1 C3 108.9(2) . . ?
C21 P1 C3 110.6(2) . . ?
C21 P1 C15 112.5(2) . . ?
C4 C3 P1 118.5(3) . . ?
C4 C3 C8 119.4(4) . . ?
C8 C3 P1 122.0(3) . . ?
C8 C7 C6 120.2(4) . . ?
N1 C1 Pt1 177.7(5) . . ?
C11 C10 C9 119.7(4) . . ?
N2 C2 Pt1 178.8(4) . . ?
C10 C9 P1 118.9(3) . . ?
C14 C9 P1 121.2(3) . . ?
C14 C9 C10 119.8(4) . . ?
C5 C4 C3 120.0(4) . . ?
C23 C22 C21 120.0(4) . . ?
C20 C19 C18 120.4(4) . . ?
C17 C16 C15 119.9(4) . . ?
C4 C5 C6 120.4(4) . . ?
C23 C24 C25 120.5(4) . . ?
C7 C8 C3 120.2(4) . . ?
C12 C11 C10 120.2(4) . . ?
C13 C14 C9 119.5(4) . . ?
C16 C15 P1 122.6(3) . . ?
C20 C15 P1 117.6(3) . . ?
C20 C15 C16 119.7(4) . . ?
C7 C6 C5 119.9(4) . . ?
C22 C21 P1 120.5(3) . . ?
C26 C21 P1 119.1(3) . . ?
C26 C21 C22 120.2(4) . . ?
C13 C12 C11 120.4(4) . . ?
C12 C13 C14 120.4(4) . . ?
C24 C25 C26 120.8(5) . . ?
C19 C20 C15 119.5(4) . . ?
C17 C18 C19 120.1(4) . . ?
C22 C23 C24 120.1(4) . . ?
C18 C17 C16 120.4(4) . . ?
C25 C26 C21 118.3(5) . . ?

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
_geom_hbond_publ_flag
C7 H7 N2 0.95 2.52 3.233(6) 132.1 . yes
O1 H1A N1 0.87 2.32 3.125(11) 154.3 . yes
# start Validation Reply Form
_vrf_PLAT420_Pt_salt             
;
PROBLEM: D-H Without Acceptor       O1       --H1B      .     Please Check 
RESPONSE: Due to H2O disorder
;
# end Validation Reply Form
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1949025'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Faculty of Chemistry, Jagiellonian University, Krakow, Poland
Poland
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_audit_creation_date             2018-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 N4 Pt, 2(C24 H20 P), 2(C H2 Cl2), C8 N6'
_chemical_formula_sum            'C62 H44 Cl4 N10 P2 Pt'
_chemical_formula_weight         1327.90
_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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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                   11.2950(2)
_cell_length_b                   11.6539(2)
_cell_length_c                   12.4440(2)
_cell_angle_alpha                89.4390(10)
_cell_angle_beta                 65.2230(10)
_cell_angle_gamma                77.9250(10)
_cell_volume                     1448.72(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    120.1
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    2.711
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0755 before and 0.0531 after correction. The Ratio of minimum to maximum transmission is 0.7427. 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_primary    colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25042
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_temperature      120.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6636
_reflns_number_total             6846
_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_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.020
_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)+(0.0305P)²+0.5080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C14(H14), C30(H30), C24(H24), C12(H12), C10(H10),
 C20(H20), C8(H8), C27(H27), C26(H26), C9(H9), C17(H17), C29(H29), C28(H28),
 C18(H18), C11(H11), C22(H22), C21(H21), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.500000 1.000000 0.000000 0.01621(5) Uani 1 2 d S T P . .
P1 P 0.10987(6) 0.46708(5) 0.70230(5) 0.01563(13) Uani 1 1 d . . . . .
Cl2 Cl 0.80316(10) 1.14527(8) 0.23472(8) 0.0451(2) Uani 1 1 d . . . . .
Cl1 Cl 0.82263(11) 0.96650(9) 0.06238(10) 0.0589(3) Uani 1 1 d . . . . .
N4 N 0.5850(2) 0.88703(18) 0.45912(18) 0.0183(4) Uani 1 1 d . . . . .
N1 N 0.5366(3) 1.2567(2) 0.0278(2) 0.0271(5) Uani 1 1 d . . . . .
C2 C 0.4588(3) 0.9856(2) 0.1708(2) 0.0234(6) Uani 1 1 d . . . . .
C1 C 0.5220(3) 1.1634(2) 0.0170(2) 0.0196(5) Uani 1 1 d . . . . .
N5 N 0.8751(3) 0.9442(2) 0.4475(2) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.4371(3) 0.9800(2) 0.2687(2) 0.0388(7) Uani 1 1 d . . . . .
N3 N 0.3644(3) 0.7358(2) 0.4414(2) 0.0325(6) Uani 1 1 d . . . . .
C4 C 0.4563(3) 0.9089(2) 0.4809(2) 0.0164(5) Uani 1 1 d . . . . .
C5 C 0.6286(2) 0.9789(2) 0.4787(2) 0.0160(5) Uani 1 1 d . . . . .
C15 C 0.3727(3) 0.3434(3) 0.8431(2) 0.0271(6) Uani 1 1 d . . . . .
H15 H 0.434391 0.271723 0.836766 0.033 Uiso 1 1 calc R . . . .
C19 C 0.0206(2) 0.6164(2) 0.7142(2) 0.0181(5) Uani 1 1 d . . . . .
C16 C 0.3584(3) 0.4392(3) 0.9169(2) 0.0259(6) Uani 1 1 d . . . . .
H16 H 0.411249 0.433444 0.960170 0.031 Uiso 1 1 calc R . . . .
C13 C 0.2035(2) 0.4568(2) 0.7898(2) 0.0171(5) Uani 1 1 d . . . . .
C3 C 0.4053(3) 0.8115(2) 0.4585(2) 0.0214(5) Uani 1 1 d . . . . .
C25 C 0.2271(2) 0.4202(2) 0.5511(2) 0.0164(5) Uani 1 1 d . . . . .
C7 C -0.0090(3) 0.3749(2) 0.7485(2) 0.0204(5) Uani 1 1 d . . . . .
C14 C 0.2967(3) 0.3528(2) 0.7788(2) 0.0224(6) Uani 1 1 d . . . . .
H14 H 0.308276 0.287894 0.726951 0.027 Uiso 1 1 calc R . . . .
C30 C 0.2062(3) 0.3393(2) 0.4826(2) 0.0214(5) Uani 1 1 d . . . . .
H30 H 0.129635 0.306466 0.516039 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7665(3) 0.9585(2) 0.4610(2) 0.0214(5) Uani 1 1 d . . . . .
C24 C 0.0617(3) 0.6871(2) 0.6208(3) 0.0234(6) Uani 1 1 d . . . . .
H24 H 0.135568 0.655652 0.547531 0.028 Uiso 1 1 calc R . . . .
C12 C 0.0123(3) 0.2721(2) 0.8019(3) 0.0288(6) Uani 1 1 d . . . . .
H12 H 0.084838 0.253859 0.823651 0.035 Uiso 1 1 calc R . . . .
C10 C -0.1789(3) 0.2229(3) 0.7924(3) 0.0381(8) Uani 1 1 d . . . . .
H10 H -0.236580 0.170142 0.806638 0.046 Uiso 1 1 calc R . . . .
C20 C -0.0893(3) 0.6625(3) 0.8217(3) 0.0264(6) Uani 1 1 d . . . . .
H20 H -0.117669 0.614156 0.885457 0.032 Uiso 1 1 calc R . . . .
C8 C -0.1168(3) 0.4019(3) 0.7186(3) 0.0296(6) Uani 1 1 d . . . . .
H8 H -0.132005 0.472615 0.682921 0.036 Uiso 1 1 calc R . . . .
C27 C 0.4287(3) 0.4383(3) 0.3828(2) 0.0282(6) Uani 1 1 d . . . . .
H27 H 0.503691 0.473059 0.347918 0.034 Uiso 1 1 calc R . . . .
C26 C 0.3397(3) 0.4686(2) 0.5008(2) 0.0219(6) Uani 1 1 d . . . . .
H26 H 0.355188 0.522455 0.547714 0.026 Uiso 1 1 calc R . . . .
C9 C -0.2016(3) 0.3258(3) 0.7408(3) 0.0360(7) Uani 1 1 d . . . . .
H9 H -0.275347 0.344193 0.720635 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2670(3) 0.5429(2) 0.9271(2) 0.0250(6) Uani 1 1 d . . . . .
H17 H 0.257909 0.608247 0.977206 0.030 Uiso 1 1 calc R . . . .
C29 C 0.2979(3) 0.3073(3) 0.3654(2) 0.0267(6) Uani 1 1 d . . . . .
H29 H 0.285097 0.250972 0.318920 0.032 Uiso 1 1 calc R . . . .
C28 C 0.4080(3) 0.3570(3) 0.3159(2) 0.0282(6) Uani 1 1 d . . . . .
H28 H 0.469878 0.335218 0.235255 0.034 Uiso 1 1 calc R . . . .
C18 C 0.1882(3) 0.5529(2) 0.8650(2) 0.0213(5) Uani 1 1 d . . . . .
H18 H 0.124758 0.624017 0.873511 0.026 Uiso 1 1 calc R . . . .
C11 C -0.0736(3) 0.1963(3) 0.8232(3) 0.0369(8) Uani 1 1 d . . . . .
H11 H -0.059422 0.125734 0.859318 0.044 Uiso 1 1 calc R . . . .
C31 C 0.7284(4) 1.0993(3) 0.1492(3) 0.0397(8) Uani 1 1 d . . . . .
H31A H 0.637878 1.089244 0.202708 0.048 Uiso 1 1 calc R . . . .
H31B H 0.718273 1.161150 0.096597 0.048 Uiso 1 1 calc R . . . .
C22 C -0.1133(3) 0.8492(3) 0.7416(4) 0.0412(9) Uani 1 1 d . . . . .
H22 H -0.158589 0.929523 0.751335 0.049 Uiso 1 1 calc R . . . .
C21 C -0.1559(3) 0.7789(3) 0.8344(3) 0.0360(8) Uani 1 1 d . . . . .
H21 H -0.231085 0.810672 0.906706 0.043 Uiso 1 1 calc R . . . .
C23 C -0.0060(3) 0.8042(3) 0.6354(3) 0.0325(7) Uani 1 1 d . . . . .
H23 H 0.021652 0.853165 0.572173 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2 1.989(3) 2_675 ?
Pt1 C2 1.989(3) . ?
Pt1 C1 1.995(3) . ?
Pt1 C1 1.995(3) 2_675 ?
P1 C19 1.793(3) . ?
P1 C13 1.796(3) . ?
P1 C25 1.794(2) . ?
P1 C7 1.798(3) . ?
Cl2 C31 1.757(3) . ?
Cl1 C31 1.754(3) . ?
N4 C4 1.330(3) . ?
N4 C5 1.331(3) . ?
N1 C1 1.151(3) . ?
C2 N2 1.142(4) . ?
N5 C6 1.141(4) . ?
N3 C3 1.137(3) . ?
C4 C5 1.403(3) 2_676 ?
C4 C3 1.453(3) . ?
C5 C6 1.446(4) . ?
C15 C16 1.392(4) . ?
C15 C14 1.386(4) . ?
C19 C24 1.391(4) . ?
C19 C20 1.401(4) . ?
C16 C17 1.383(4) . ?
C13 C14 1.396(4) . ?
C13 C18 1.401(3) . ?
C25 C30 1.395(3) . ?
C25 C26 1.399(4) . ?
C7 C12 1.390(4) . ?
C7 C8 1.392(4) . ?
C30 C29 1.386(4) . ?
C24 C23 1.390(4) . ?
C12 C11 1.389(4) . ?
C10 C9 1.383(5) . ?
C10 C11 1.371(5) . ?
C20 C21 1.382(4) . ?
C8 C9 1.382(4) . ?
C27 C26 1.384(4) . ?
C27 C28 1.385(4) . ?
C17 C18 1.390(4) . ?
C29 C28 1.383(4) . ?
C22 C21 1.385(5) . ?
C22 C23 1.376(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 C2 180.0 2_675 . ?
C2 Pt1 C1 90.60(10) . 2_675 ?
C2 Pt1 C1 89.40(10) 2_675 2_675 ?
C2 Pt1 C1 90.60(10) 2_675 . ?
C2 Pt1 C1 89.40(10) . . ?
C1 Pt1 C1 180.00(15) . 2_675 ?
C19 P1 C13 109.58(12) . . ?
C19 P1 C25 110.45(12) . . ?
C19 P1 C7 108.29(12) . . ?
C13 P1 C7 112.57(12) . . ?
C25 P1 C13 107.52(12) . . ?
C25 P1 C7 108.44(12) . . ?
C4 N4 C5 115.6(2) . . ?
N2 C2 Pt1 177.9(3) . . ?
N1 C1 Pt1 178.5(2) . . ?
N4 C4 C5 122.5(2) . 2_676 ?
N4 C4 C3 117.4(2) . . ?
C5 C4 C3 120.1(2) 2_676 . ?
N4 C5 C4 121.8(2) . 2_676 ?
N4 C5 C6 117.7(2) . . ?
C4 C5 C6 120.4(2) 2_676 . ?
C14 C15 C16 120.0(3) . . ?
C24 C19 P1 121.1(2) . . ?
C24 C19 C20 120.2(2) . . ?
C20 C19 P1 118.6(2) . . ?
C17 C16 C15 119.8(3) . . ?
C14 C13 P1 119.19(19) . . ?
C14 C13 C18 119.6(2) . . ?
C18 C13 P1 121.2(2) . . ?
N3 C3 C4 179.5(3) . . ?
C30 C25 P1 121.51(19) . . ?
C30 C25 C26 119.7(2) . . ?
C26 C25 P1 118.73(18) . . ?
C12 C7 P1 121.4(2) . . ?
C12 C7 C8 120.0(3) . . ?
C8 C7 P1 118.4(2) . . ?
C15 C14 C13 120.4(2) . . ?
C29 C30 C25 119.7(2) . . ?
N5 C6 C5 179.0(3) . . ?
C23 C24 C19 119.5(3) . . ?
C11 C12 C7 119.4(3) . . ?
C11 C10 C9 120.5(3) . . ?
C21 C20 C19 119.4(3) . . ?
C9 C8 C7 119.9(3) . . ?
C26 C27 C28 119.8(3) . . ?
C27 C26 C25 120.1(2) . . ?
C8 C9 C10 119.9(3) . . ?
C16 C17 C18 121.0(3) . . ?
C28 C29 C30 120.2(2) . . ?
C29 C28 C27 120.6(3) . . ?
C17 C18 C13 119.3(2) . . ?
C10 C11 C12 120.4(3) . . ?
Cl1 C31 Cl2 112.19(19) . . ?
C23 C22 C21 120.8(3) . . ?
C20 C21 C22 120.0(3) . . ?
C22 C23 C24 120.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
