# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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-Cl
_database_code_depnum_ccdc_archive 'CCDC 2036143'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 N12, 2(C24 H20 P), Cl4 Pt, 3(C2 H3 N)'
_chemical_formula_sum            'C72 H49 Cl4 N15 P2 Pt'
_chemical_formula_weight         1523.09
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.7351(4)
_cell_length_b                   29.6484(10)
_cell_length_c                   17.6754(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6673.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0546 before and 0.0387 after correction. The Ratio of minimum to maximum transmission is 0.7760. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25256
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      120
_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                5086
_reflns_number_total             5994
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+7.7394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0502
_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. Others
 Fixed Sof: H39A(0.5) H39B(0.5) H39C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C35(H35), C34(H34), C18(H18), C21(H21), C36(H36), C30(H30),
 C28(H28), C24(H24), C26(H26), C32(H32), C27(H27), C29(H29), C14(H14), C33(H33),
  C23(H23), C22(H22), C15(H15), C17(H17), C16(H16)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
;
_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 0.62936(2) 0.250000 0.14559(2) 0.01158(5) Uani 1 2 d S T P . .
Cl3 Cl 0.62339(7) 0.250000 0.27663(5) 0.01467(18) Uani 1 2 d S T P . .
Cl2 Cl 0.63116(5) 0.32813(2) 0.14614(4) 0.01530(13) Uani 1 1 d . . . . .
Cl1 Cl 0.63210(8) 0.250000 0.01486(5) 0.01793(19) Uani 1 2 d S T P . .
P1 P 0.62789(6) 0.43092(2) 0.58840(4) 0.01346(14) Uani 1 1 d . . . . .
N8 N 0.38572(16) 0.29772(7) 0.41039(12) 0.0142(5) Uani 1 1 d . . . . .
N6 N 0.36884(16) 0.29557(7) 0.13856(12) 0.0132(4) Uani 1 1 d . . . . .
N7 N 0.38773(16) 0.34365(7) 0.27596(12) 0.0137(5) Uani 1 1 d . . . . .
C9 C 0.37975(19) 0.29846(8) 0.27440(14) 0.0119(5) Uani 1 1 d . . . . .
C8 C 0.3707(2) 0.27462(8) 0.20597(14) 0.0118(5) Uani 1 1 d . . . . .
C10 C 0.38107(19) 0.27386(9) 0.34614(14) 0.0133(5) Uani 1 1 d . . . . .
C7 C 0.38949(19) 0.36398(9) 0.20918(15) 0.0139(6) Uani 1 1 d . . . . .
C11 C 0.38617(19) 0.27364(9) 0.47374(15) 0.0154(6) Uani 1 1 d . . . . .
C20 C 0.8117(2) 0.47891(10) 0.56670(16) 0.0186(6) Uani 1 1 d . . . . .
H20 H 0.839142 0.451374 0.547643 0.022 Uiso 1 1 calc R U . . .
C6 C 0.37980(19) 0.33993(9) 0.14086(15) 0.0146(5) Uani 1 1 d . . . . .
C4 C 0.3842(2) 0.36312(9) 0.06852(16) 0.0172(6) Uani 1 1 d . . . . .
N9 N 0.3893(2) 0.31685(9) 0.60123(14) 0.0295(6) Uani 1 1 d . . . . .
C35 C 0.6205(2) 0.34154(9) 0.41412(15) 0.0184(6) Uani 1 1 d . . . . .
H35 H 0.617054 0.309738 0.408048 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3879(2) 0.29832(10) 0.54442(16) 0.0194(6) Uani 1 1 d . . . . .
C19 C 0.7063(2) 0.48150(9) 0.58979(15) 0.0152(6) Uani 1 1 d . . . . .
N4 N 0.3887(2) 0.38128(9) 0.01199(14) 0.0276(6) Uani 1 1 d . . . . .
C34 C 0.6237(2) 0.36925(9) 0.35098(16) 0.0194(6) Uani 1 1 d . . . . .
H34 H 0.622236 0.356447 0.301726 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6767(2) 0.38908(9) 0.65372(15) 0.0160(6) Uani 1 1 d . . . . .
N10 N 0.5372(2) 0.42432(10) -0.13621(16) 0.0344(7) Uani 1 1 d . . . . .
N5 N 0.4150(2) 0.45066(9) 0.20590(15) 0.0302(6) Uani 1 1 d . . . . .
C18 C 0.7825(2) 0.38548(10) 0.67188(17) 0.0213(7) Uani 1 1 d . . . . .
H18 H 0.831616 0.406839 0.653063 0.026 Uiso 1 1 calc R U . . .
C25 C 0.4954(2) 0.44364(9) 0.61627(16) 0.0151(6) Uani 1 1 d . . . . .
C5 C 0.4035(2) 0.41260(10) 0.20828(16) 0.0183(6) Uani 1 1 d . . . . .
C21 C 0.8752(2) 0.51658(9) 0.57179(15) 0.0215(6) Uani 1 1 d . . . . .
H21 H 0.946987 0.514664 0.557481 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6224(2) 0.36011(9) 0.48616(15) 0.0174(6) Uani 1 1 d . . . . .
H36 H 0.619902 0.341072 0.529351 0.021 Uiso 1 1 calc R U . . .
C30 C 0.4115(2) 0.43609(9) 0.56691(16) 0.0163(6) Uani 1 1 d . . . . .
H30 H 0.423792 0.424328 0.517706 0.020 Uiso 1 1 calc R U . . .
C28 C 0.2918(2) 0.46276(10) 0.66208(17) 0.0227(7) Uani 1 1 d . . . . .
H28 H 0.222179 0.469601 0.677561 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6660(2) 0.52237(9) 0.61535(16) 0.0176(6) Uani 1 1 d . . . . .
H24 H 0.594679 0.524351 0.630721 0.021 Uiso 1 1 calc R U . . .
C31 C 0.6280(2) 0.40667(9) 0.49502(14) 0.0147(5) Uani 1 1 d . . . . .
C26 C 0.4765(2) 0.45995(9) 0.68928(16) 0.0180(6) Uani 1 1 d . . . . .
H26 H 0.533240 0.464313 0.723403 0.022 Uiso 1 1 calc R U . . .
C32 C 0.6310(2) 0.43467(9) 0.43139(15) 0.0190(6) Uani 1 1 d . . . . .
H32 H 0.634410 0.466491 0.437202 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3748(2) 0.46973(9) 0.71162(16) 0.0214(6) Uani 1 1 d . . . . .
H27 H 0.361756 0.481222 0.760913 0.026 Uiso 1 1 calc R U . . .
C29 C 0.3099(2) 0.44592(10) 0.59036(17) 0.0206(6) Uani 1 1 d . . . . .
H29 H 0.252627 0.441047 0.556925 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6051(2) 0.35736(10) 0.68143(16) 0.0223(7) Uani 1 1 d . . . . .
H14 H 0.532501 0.360063 0.669813 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6289(2) 0.41564(9) 0.35977(16) 0.0223(6) Uani 1 1 d . . . . .
H33 H 0.631047 0.434536 0.316397 0.027 Uiso 1 1 calc R U . . .
C38 C 0.5707(2) 0.39338(11) -0.10745(18) 0.0252(7) Uani 1 1 d . . . . .
C23 C 0.7300(2) 0.56028(10) 0.61842(16) 0.0209(6) Uani 1 1 d . . . . .
H23 H 0.701832 0.588320 0.634725 0.025 Uiso 1 1 calc R U . . .
C37 C 0.6149(3) 0.35371(11) -0.07018(19) 0.0347(8) Uani 1 1 d . . . . .
H37A H 0.685160 0.347708 -0.090374 0.052 Uiso 1 1 calc R U . . .
H37B H 0.569517 0.327596 -0.079552 0.052 Uiso 1 1 calc R U . . .
H37C H 0.619528 0.359202 -0.015610 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8345(2) 0.55731(10) 0.59780(16) 0.0212(7) Uani 1 1 d . . . . .
H22 H 0.878589 0.583072 0.601391 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6403(3) 0.32201(10) 0.72582(17) 0.0289(7) Uani 1 1 d . . . . .
H15 H 0.592135 0.299940 0.743541 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8156(3) 0.35033(11) 0.71777(18) 0.0295(8) Uani 1 1 d . . . . .
H17 H 0.887727 0.347971 0.731014 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7454(3) 0.31878(11) 0.74442(18) 0.0306(8) Uani 1 1 d . . . . .
H16 H 0.769287 0.294784 0.775615 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8418(4) 0.250000 0.5459(3) 0.0460(14) Uani 1 2 d S T P . .
H39A H 0.871720 0.242086 0.496598 0.069 Uiso 0.5 1 calc R U P A -1
H39B H 0.864242 0.227853 0.583768 0.069 Uiso 0.5 1 calc R U P A -1
H39C H 0.866210 0.280061 0.560820 0.069 Uiso 0.5 1 calc R U P A -1
C40 C 0.7277(4) 0.250000 0.5408(3) 0.0312(11) Uani 1 2 d S T P . .
N11 N 0.6383(4) 0.250000 0.5376(3) 0.0441(11) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl3 2.3174(9) . ?
Pt1 Cl2 2.3167(6) 7_565 ?
Pt1 Cl2 2.3166(6) . ?
Pt1 Cl1 2.3109(9) . ?
P1 C19 1.802(3) . ?
P1 C13 1.805(3) . ?
P1 C25 1.798(3) . ?
P1 C31 1.800(3) . ?
N8 C10 1.339(3) . ?
N8 C11 1.328(3) . ?
N6 C8 1.344(3) . ?
N6 C6 1.323(3) . ?
N7 C9 1.344(3) . ?
N7 C7 1.326(3) . ?
C9 C8 1.406(4) . ?
C9 C10 1.463(4) . ?
C8 C8 1.460(5) 7_565 ?
C10 C10 1.415(5) 7_565 ?
C7 C6 1.408(4) . ?
C7 C5 1.453(4) . ?
C11 C11 1.402(5) 7_565 ?
C11 C12 1.448(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.404(4) . ?
C20 C21 1.382(4) . ?
C6 C4 1.453(4) . ?
C4 N4 1.136(4) . ?
N9 C12 1.145(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(4) . ?
C35 C36 1.387(4) . ?
C19 C24 1.392(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(4) . ?
C13 C18 1.390(4) . ?
C13 C14 1.399(4) . ?
N10 C38 1.132(4) . ?
N5 C5 1.139(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(4) . ?
C25 C30 1.398(4) . ?
C25 C26 1.399(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(4) . ?
C36 H36 0.9500 . ?
C36 C31 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(4) . ?
C28 C29 1.382(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(4) . ?
C31 C32 1.398(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C33 H33 0.9500 . ?
C38 C37 1.461(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.377(5) . ?
C16 H16 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.455(7) . ?
C40 N11 1.140(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
Cl2 Pt1 Cl3 89.775(17) 7_565 . ?
Cl2 Pt1 Cl3 89.775(17) . . ?
Cl2 Pt1 Cl2 178.76(3) . 7_565 ?
Cl1 Pt1 Cl3 178.99(3) . . ?
Cl1 Pt1 Cl2 90.235(17) . . ?
Cl1 Pt1 Cl2 90.235(17) . 7_565 ?
C19 P1 C13 111.86(13) . . ?
C25 P1 C19 110.00(13) . . ?
C25 P1 C13 106.97(13) . . ?
C25 P1 C31 109.62(13) . . ?
C31 P1 C19 110.14(13) . . ?
C31 P1 C13 108.17(12) . . ?
C11 N8 C10 115.5(2) . . ?
C6 N6 C8 115.5(2) . . ?
C7 N7 C9 115.9(2) . . ?
N7 C9 C8 121.7(2) . . ?
N7 C9 C10 118.6(2) . . ?
C8 C9 C10 119.7(2) . . ?
N6 C8 C9 122.1(2) . . ?
N6 C8 C8 117.54(14) . 7_565 ?
C9 C8 C8 120.19(15) . 7_565 ?
N8 C10 C9 118.2(2) . . ?
N8 C10 C10 121.89(15) . 7_565 ?
C10 C10 C9 119.91(14) 7_565 . ?
N7 C7 C6 122.1(2) . . ?
N7 C7 C5 117.6(2) . . ?
C6 C7 C5 120.3(2) . . ?
N8 C11 C11 122.52(15) . 7_565 ?
N8 C11 C12 117.1(2) . . ?
C11 C11 C12 120.36(16) 7_565 . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
N6 C6 C7 122.6(2) . . ?
N6 C6 C4 116.6(2) . . ?
C7 C6 C4 120.8(2) . . ?
N4 C4 C6 179.4(3) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
N9 C12 C11 178.3(3) . . ?
C20 C19 P1 118.7(2) . . ?
C24 C19 P1 121.6(2) . . ?
C24 C19 C20 119.6(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C18 C13 P1 122.3(2) . . ?
C18 C13 C14 120.0(3) . . ?
C14 C13 P1 117.5(2) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C30 C25 P1 120.9(2) . . ?
C30 C25 C26 120.0(2) . . ?
C26 C25 P1 119.1(2) . . ?
N5 C5 C7 178.5(3) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C31 119.9(3) . . ?
C31 C36 H36 120.1 . . ?
C25 C30 H30 120.3 . . ?
C29 C30 C25 119.5(3) . . ?
C29 C30 H30 120.3 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C36 C31 P1 120.0(2) . . ?
C36 C31 C32 120.0(2) . . ?
C32 C31 P1 120.0(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
N10 C38 C37 179.5(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
N11 C40 C39 179.4(6) . . ?

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
P1 C19 C24 C23 177.5(2) . . . . ?
P1 C13 C18 C17 -174.9(2) . . . . ?
P1 C13 C14 C15 173.8(2) . . . . ?
P1 C25 C30 C29 179.5(2) . . . . ?
P1 C25 C26 C27 -179.8(2) . . . . ?
P1 C31 C32 C33 -178.7(2) . . . . ?
N7 C9 C8 N6 -0.4(4) . . . . ?
N7 C9 C8 C8 175.06(16) . . . 7_565 ?
N7 C9 C10 N8 2.8(3) . . . . ?
N7 C9 C10 C10 -175.08(15) . . . 7_565 ?
N7 C7 C6 N6 -0.3(4) . . . . ?
N7 C7 C6 C4 -178.7(2) . . . . ?
C9 N7 C7 C6 2.2(4) . . . . ?
C9 N7 C7 C5 -176.9(2) . . . . ?
C8 N6 C6 C7 -1.9(4) . . . . ?
C8 N6 C6 C4 176.5(2) . . . . ?
C8 C9 C10 N8 -177.5(2) . . . . ?
C8 C9 C10 C10 4.7(3) . . . 7_565 ?
C10 N8 C11 C11 2.5(3) . . . 7_565 ?
C10 N8 C11 C12 -178.1(2) . . . . ?
C10 C9 C8 N6 179.9(2) . . . . ?
C10 C9 C8 C8 -4.7(3) . . . 7_565 ?
C7 N7 C9 C8 -1.9(4) . . . . ?
C7 N7 C9 C10 177.9(2) . . . . ?
C11 N8 C10 C9 179.7(2) . . . . ?
C11 N8 C10 C10 -2.5(3) . . . 7_565 ?
C20 C19 C24 C23 -0.4(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C6 N6 C8 C9 2.2(3) . . . . ?
C6 N6 C8 C8 -173.33(15) . . . 7_565 ?
C35 C34 C33 C32 0.0(4) . . . . ?
C35 C36 C31 P1 178.8(2) . . . . ?
C35 C36 C31 C32 0.4(4) . . . . ?
C19 P1 C13 C18 -30.5(3) . . . . ?
C19 P1 C13 C14 154.7(2) . . . . ?
C19 P1 C25 C30 118.9(2) . . . . ?
C19 P1 C25 C26 -63.1(2) . . . . ?
C19 P1 C31 C36 147.2(2) . . . . ?
C19 P1 C31 C32 -34.5(3) . . . . ?
C19 C20 C21 C22 -1.7(4) . . . . ?
C19 C24 C23 C22 -1.5(4) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C13 P1 C19 C20 63.8(2) . . . . ?
C13 P1 C19 C24 -114.1(2) . . . . ?
C13 P1 C25 C30 -119.4(2) . . . . ?
C13 P1 C25 C26 58.6(2) . . . . ?
C13 P1 C31 C36 24.7(3) . . . . ?
C13 P1 C31 C32 -157.0(2) . . . . ?
C13 C18 C17 C16 1.0(5) . . . . ?
C13 C14 C15 C16 1.8(5) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
C18 C17 C16 C15 -0.3(5) . . . . ?
C25 P1 C19 C20 -177.4(2) . . . . ?
C25 P1 C19 C24 4.6(3) . . . . ?
C25 P1 C13 C18 -151.0(2) . . . . ?
C25 P1 C13 C14 34.2(3) . . . . ?
C25 P1 C31 C36 -91.6(2) . . . . ?
C25 P1 C31 C32 86.7(2) . . . . ?
C25 C30 C29 C28 -0.4(4) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C5 C7 C6 N6 178.8(2) . . . . ?
C5 C7 C6 C4 0.4(4) . . . . ?
C21 C20 C19 P1 -175.9(2) . . . . ?
C21 C20 C19 C24 2.0(4) . . . . ?
C36 C35 C34 C33 0.1(4) . . . . ?
C36 C31 C32 C33 -0.3(4) . . . . ?
C30 C25 C26 C27 -1.8(4) . . . . ?
C24 C23 C22 C21 1.9(4) . . . . ?
C31 P1 C19 C20 -56.5(3) . . . . ?
C31 P1 C19 C24 125.6(2) . . . . ?
C31 P1 C13 C18 91.0(3) . . . . ?
C31 P1 C13 C14 -83.8(2) . . . . ?
C31 P1 C25 C30 -2.3(3) . . . . ?
C31 P1 C25 C26 175.7(2) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C26 C25 C30 C29 1.5(4) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C29 C28 C27 C26 0.2(4) . . . . ?
C14 C13 C18 C17 -0.3(4) . . . . ?
C14 C15 C16 C17 -1.1(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_1-Br
_database_code_depnum_ccdc_archive 'CCDC 2036144'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_1-Br                
;
PROBLEM: Check Calcd Resid. Dens.  0.56A   From Br3            -2.83 eA-3  
RESPONSE: Crystals of adduct show the features of twinning that 
fairly explain a large diff peak/hole. Unfortunately, usage of
Twinabs and Cell_now programs within Apex software did not provide
better final refinement parameters of crystal structure. 
;
# end Validation Reply Form
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Pt, 2(C24 H20 P), C18 N12, 3(C2 H3 N)'
_chemical_formula_sum            'C72 H49 Br4 N15 P2 Pt'
_chemical_formula_weight         1700.93
_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'
Br Br -0.2901 2.4595 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.8291(6)
_cell_length_b                   30.0209(15)
_cell_length_c                   17.6145(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6784.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9349
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    4.527
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.6822.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4421
_reflns_number_total             6098
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.792
_refine_diff_density_min         -2.702
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.00021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.057
_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)+(0.0397P)²+93.9860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1205
_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. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: H39A(0.5) H39B(0.5) H39C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C20(H20), C30(H30), C35(H35), C23(H23), C26(H26), C32(H32),
 C28(H28), C34(H34), C14(H14), C29(H29), C18(H18), C27(H27), C24(H24), C33(H33),
  C21(H21), C22(H22), C17(H17), C15(H15), C16(H16)
4.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
;
_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 0.12778(3) 0.250000 0.64196(2) 0.00898(13) Uani 1 2 d S T P . .
Br2 Br 0.13186(6) 0.33084(2) 0.64256(4) 0.01895(19) Uani 1 1 d . . . . .
Br1 Br 0.12687(9) 0.250000 0.50419(6) 0.0205(2) Uani 1 2 d S T P . .
Br3 Br 0.12354(10) 0.250000 0.77820(7) 0.0269(3) Uani 1 2 d S T P . .
P1 P 0.62314(15) 0.43098(6) 0.40933(10) 0.0113(4) Uani 1 1 d . . . . .
N8 N 0.3854(4) 0.29707(19) 0.5907(3) 0.0103(12) Uani 1 1 d . . . . .
C9 C 0.3795(5) 0.2977(2) 0.7267(4) 0.0091(13) Uani 1 1 d . U . . .
N7 N 0.3861(5) 0.34251(19) 0.7249(3) 0.0128(12) Uani 1 1 d . . . . .
N6 N 0.3656(4) 0.29499(18) 0.8634(3) 0.0109(12) Uani 1 1 d . . . . .
C8 C 0.3693(5) 0.2747(2) 0.7961(4) 0.0108(14) Uani 1 1 d . U . . .
C11 C 0.3852(5) 0.2739(2) 0.5273(4) 0.0127(14) Uani 1 1 d . . . . .
C10 C 0.3804(5) 0.2733(2) 0.6551(4) 0.0097(13) Uani 1 1 d . . . . .
N9 N 0.3871(5) 0.3165(2) 0.3999(4) 0.0257(16) Uani 1 1 d . . . . .
C6 C 0.3760(5) 0.3391(2) 0.8613(4) 0.0141(14) Uani 1 1 d . . . . .
C36 C 0.6174(5) 0.3610(2) 0.5116(4) 0.0141(15) Uani 1 1 d . . . . .
H36 H 0.613154 0.342225 0.468217 0.017 Uiso 1 1 calc R U . . .
C4 C 0.3776(6) 0.3616(2) 0.9334(4) 0.0166(15) Uani 1 1 d . . . . .
C7 C 0.3858(5) 0.3622(2) 0.7923(4) 0.0133(15) Uani 1 1 d . . . . .
C12 C 0.3868(6) 0.2979(3) 0.4559(4) 0.0159(16) Uani 1 1 d . . . . .
C31 C 0.6238(6) 0.4070(2) 0.5029(4) 0.0110(14) Uani 1 1 d . . . . .
C20 C 0.8070(6) 0.4768(2) 0.4327(4) 0.0163(16) Uani 1 1 d . . . . .
H20 H 0.832609 0.449467 0.452441 0.020 Uiso 1 1 calc R U . . .
N5 N 0.4126(6) 0.4484(2) 0.7952(4) 0.0265(16) Uani 1 1 d . . . . .
C19 C 0.7032(6) 0.4801(2) 0.4083(4) 0.0135(15) Uani 1 1 d . . . . .
C5 C 0.4017(6) 0.4106(2) 0.7937(4) 0.0154(16) Uani 1 1 d . . . . .
C30 C 0.4087(6) 0.4372(2) 0.4324(4) 0.0151(16) Uani 1 1 d . . . . .
H30 H 0.421149 0.425019 0.481359 0.018 Uiso 1 1 calc R U . . .
N4 N 0.3817(6) 0.3794(2) 0.9906(4) 0.0257(15) Uani 1 1 d . . . . .
C35 C 0.6173(6) 0.3427(2) 0.5837(4) 0.0159(15) Uani 1 1 d . . . . .
H35 H 0.615679 0.311298 0.589624 0.019 Uiso 1 1 calc R U . . .
N10 N 0.5329(5) 0.4286(3) 1.1357(4) 0.0306(17) Uani 1 1 d . . . . .
C23 C 0.7305(6) 0.5581(3) 0.3804(4) 0.0187(17) Uani 1 1 d . . . . .
H23 H 0.704225 0.586103 0.364161 0.022 Uiso 1 1 calc R U . . .
C26 C 0.4728(6) 0.4609(2) 0.3096(4) 0.0153(16) Uani 1 1 d . . . . .
H26 H 0.528528 0.464509 0.274652 0.018 Uiso 1 1 calc R U . . .
C25 C 0.4928(5) 0.4446(2) 0.3823(4) 0.0123(15) Uani 1 1 d . . . . .
C32 C 0.6272(6) 0.4341(2) 0.5660(4) 0.0160(15) Uani 1 1 d . . . . .
H32 H 0.630517 0.465535 0.560026 0.019 Uiso 1 1 calc R U . . .
C28 C 0.2899(6) 0.4652(2) 0.3380(4) 0.0177(17) Uani 1 1 d . . . . .
H28 H 0.220829 0.472489 0.323013 0.021 Uiso 1 1 calc R U . . .
C34 C 0.6194(6) 0.3694(2) 0.6463(4) 0.0185(15) Uani 1 1 d . . . . .
H34 H 0.616529 0.356455 0.695507 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5976(6) 0.3586(3) 0.3170(4) 0.0183(17) Uani 1 1 d . . . . .
H14 H 0.525721 0.361537 0.328955 0.022 Uiso 1 1 calc R U . . .
C37 C 0.6112(7) 0.3586(3) 1.0734(5) 0.031(2) Uani 1 1 d . . . . .
H37A H 0.613340 0.362673 1.018192 0.046 Uiso 1 1 calc R U . . .
H37B H 0.568166 0.332571 1.085569 0.046 Uiso 1 1 calc R U . . .
H37C H 0.682047 0.353939 1.092546 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6689(6) 0.3899(2) 0.3434(4) 0.0135(15) Uani 1 1 d . . . . .
C29 C 0.3076(6) 0.4479(3) 0.4102(5) 0.0197(17) Uani 1 1 d . . . . .
H29 H 0.251037 0.443330 0.444154 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7751(6) 0.3862(2) 0.3240(4) 0.0178(17) Uani 1 1 d . . . . .
H18 H 0.824377 0.407242 0.342113 0.021 Uiso 1 1 calc R U . . .
C27 C 0.3713(6) 0.4719(2) 0.2880(4) 0.0187(16) Uani 1 1 d . . . . .
H27 H 0.358306 0.483943 0.238992 0.022 Uiso 1 1 calc R U . . .
C38 C 0.5670(6) 0.3976(3) 1.1083(5) 0.0205(17) Uani 1 1 d . . . . .
C24 C 0.6654(6) 0.5212(2) 0.3830(4) 0.0145(15) Uani 1 1 d . . . . .
H24 H 0.594786 0.523804 0.367396 0.017 Uiso 1 1 calc R U . . .
C33 C 0.6258(6) 0.4156(3) 0.6385(4) 0.0212(16) Uani 1 1 d . . . . .
H33 H 0.629095 0.434158 0.682103 0.025 Uiso 1 1 calc R U . . .
C21 C 0.8717(6) 0.5134(2) 0.4281(4) 0.0192(16) Uani 1 1 d . . . . .
H21 H 0.942657 0.510976 0.443033 0.023 Uiso 1 1 calc R U . . .
C22 C 0.8337(6) 0.5539(3) 0.4016(4) 0.0191(17) Uani 1 1 d . . . . .
H22 H 0.878950 0.578831 0.397975 0.023 Uiso 1 1 calc R U . . .
N11 N 0.6315(10) 0.250000 0.4627(6) 0.034(2) Uani 1 2 d S T P . .
C17 C 0.8060(7) 0.3515(3) 0.2781(5) 0.0258(19) Uani 1 1 d . . . . .
H17 H 0.877142 0.349305 0.263693 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6320(7) 0.3231(3) 0.2728(4) 0.0253(18) Uani 1 1 d . . . . .
H15 H 0.583910 0.301057 0.256480 0.030 Uiso 1 1 calc R U . . .
C40 C 0.7178(11) 0.250000 0.4582(7) 0.028(3) Uani 1 2 d S T P . .
C39 C 0.8311(11) 0.250000 0.4529(8) 0.038(3) Uani 1 2 d S T P . .
H39A H 0.860887 0.259975 0.501220 0.057 Uiso 0.5 1 calc R U P A -1
H39B H 0.852971 0.270227 0.412250 0.057 Uiso 0.5 1 calc R U P A -1
H39C H 0.855585 0.219798 0.441634 0.057 Uiso 0.5 1 calc R U P A -1
C16 C 0.7365(7) 0.3198(3) 0.2526(5) 0.025(2) Uani 1 1 d . . . . .
H16 H 0.759769 0.295902 0.221523 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Br2 2.4276(7) 7_565 ?
Pt1 Br2 2.4276(7) . ?
Pt1 Br1 2.4268(11) . ?
Pt1 Br3 2.4003(13) . ?
P1 C31 1.799(7) . ?
P1 C19 1.798(7) . ?
P1 C25 1.787(7) . ?
P1 C13 1.793(7) . ?
N8 C11 1.315(9) . ?
N8 C10 1.340(9) . ?
C9 N7 1.348(9) . ?
C9 C8 1.409(9) . ?
C9 C10 1.459(9) . ?
N7 C7 1.328(9) . ?
N6 C8 1.335(9) . ?
N6 C6 1.330(9) . ?
C8 C8 1.482(13) 7_565 ?
C11 C11 1.436(14) 7_565 ?
C11 C12 1.450(10) . ?
C10 C10 1.402(14) 7_565 ?
N9 C12 1.134(10) . ?
C6 C4 1.439(10) . ?
C6 C7 1.405(10) . ?
C36 H36 0.9500 . ?
C36 C31 1.393(9) . ?
C36 C35 1.383(10) . ?
C4 N4 1.141(10) . ?
C7 C5 1.467(10) . ?
C31 C32 1.378(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.403(10) . ?
C20 C21 1.380(10) . ?
N5 C5 1.142(10) . ?
C19 C24 1.397(10) . ?
C30 H30 0.9500 . ?
C30 C25 1.411(10) . ?
C30 C29 1.392(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.363(10) . ?
N10 C38 1.135(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(10) . ?
C23 C22 1.380(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(10) . ?
C26 C27 1.396(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(11) . ?
C28 C27 1.382(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.396(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(11) . ?
C14 C15 1.391(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.441(11) . ?
C13 C18 1.409(11) . ?
C29 H29 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.376(11) . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?
C33 H33 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.390(11) . ?
C22 H22 0.9500 . ?
N11 C40 1.110(17) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(13) . ?
C40 C39 1.456(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Pt1 Br2 177.48(4) . 7_565 ?
Br1 Pt1 Br2 90.26(2) . 7_565 ?
Br1 Pt1 Br2 90.25(2) . . ?
Br3 Pt1 Br2 89.78(2) . . ?
Br3 Pt1 Br2 89.78(2) . 7_565 ?
Br3 Pt1 Br1 178.42(4) . . ?
C19 P1 C31 109.6(3) . . ?
C25 P1 C31 109.9(3) . . ?
C25 P1 C19 110.1(3) . . ?
C25 P1 C13 106.9(3) . . ?
C13 P1 C31 108.4(3) . . ?
C13 P1 C19 111.8(3) . . ?
C11 N8 C10 115.9(6) . . ?
N7 C9 C8 121.1(6) . . ?
N7 C9 C10 118.6(6) . . ?
C8 C9 C10 120.3(6) . . ?
C7 N7 C9 115.1(6) . . ?
C6 N6 C8 115.2(6) . . ?
C9 C8 C8 119.4(4) . 7_565 ?
N6 C8 C9 123.3(6) . . ?
N6 C8 C8 117.2(4) . 7_565 ?
N8 C11 C11 121.9(4) . 7_565 ?
N8 C11 C12 118.3(6) . . ?
C11 C11 C12 119.7(4) 7_565 . ?
N8 C10 C9 117.8(6) . . ?
N8 C10 C10 122.1(4) . 7_565 ?
C10 C10 C9 120.1(4) 7_565 . ?
N6 C6 C4 116.3(7) . . ?
N6 C6 C7 121.7(7) . . ?
C7 C6 C4 121.9(6) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C31 119.5(7) . . ?
N4 C4 C6 178.1(8) . . ?
N7 C7 C6 123.5(6) . . ?
N7 C7 C5 117.2(6) . . ?
C6 C7 C5 119.3(6) . . ?
N9 C12 C11 179.4(9) . . ?
C36 C31 P1 119.8(5) . . ?
C32 C31 P1 120.2(5) . . ?
C32 C31 C36 120.0(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.7(7) . . ?
C20 C19 P1 118.7(6) . . ?
C24 C19 P1 121.9(6) . . ?
C24 C19 C20 119.4(7) . . ?
N5 C5 C7 179.0(9) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C25 120.0(7) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(7) . . ?
C34 C35 H35 119.6 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(7) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(7) . . ?
C27 C26 H26 119.8 . . ?
C30 C25 P1 120.8(6) . . ?
C26 C25 P1 119.8(5) . . ?
C26 C25 C30 119.3(7) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(7) . . ?
C33 C32 H32 119.9 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(7) . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.3(7) . . ?
C33 C34 H34 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(7) . . ?
C15 C14 H14 120.1 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C14 C13 P1 117.8(6) . . ?
C14 C13 C18 120.1(7) . . ?
C18 C13 P1 121.9(6) . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C13 C18 H18 120.6 . . ?
C17 C18 C13 118.7(7) . . ?
C17 C18 H18 120.6 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(7) . . ?
C28 C27 H27 120.1 . . ?
N10 C38 C37 179.5(10) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
C32 C33 C34 119.2(7) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(7) . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.8(8) . . ?
C16 C17 H17 119.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15 119.9 . . ?
N11 C40 C39 179.7(14) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C16 C15 119.3(8) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C31 C32 C33 178.8(6) . . . . ?
P1 C19 C24 C23 -177.7(6) . . . . ?
P1 C13 C18 C17 174.4(6) . . . . ?
C9 N7 C7 C6 -2.1(10) . . . . ?
C9 N7 C7 C5 175.0(6) . . . . ?
N7 C9 C8 N6 -0.1(10) . . . . ?
N7 C9 C8 C8 -176.0(4) . . . 7_565 ?
N7 C9 C10 N8 -1.5(9) . . . . ?
N7 C9 C10 C10 175.9(4) . . . 7_565 ?
N6 C6 C7 N7 -0.3(11) . . . . ?
N6 C6 C7 C5 -177.3(6) . . . . ?
C8 C9 N7 C7 2.3(10) . . . . ?
C8 C9 C10 N8 176.9(6) . . . . ?
C8 C9 C10 C10 -5.6(7) . . . 7_565 ?
C8 N6 C6 C4 -177.0(6) . . . . ?
C8 N6 C6 C7 2.4(10) . . . . ?
C11 N8 C10 C9 -179.5(6) . . . . ?
C11 N8 C10 C10 3.1(7) . . . 7_565 ?
C10 N8 C11 C11 -3.1(7) . . . 7_565 ?
C10 N8 C11 C12 177.9(6) . . . . ?
C10 C9 N7 C7 -179.3(6) . . . . ?
C10 C9 C8 N6 -178.5(6) . . . . ?
C10 C9 C8 C8 5.6(7) . . . 7_565 ?
C6 N6 C8 C9 -2.3(10) . . . . ?
C6 N6 C8 C8 173.7(4) . . . 7_565 ?
C36 C31 C32 C33 1.0(11) . . . . ?
C36 C35 C34 C33 -2.5(11) . . . . ?
C4 C6 C7 N7 179.1(7) . . . . ?
C4 C6 C7 C5 2.0(10) . . . . ?
C31 P1 C19 C20 54.9(7) . . . . ?
C31 P1 C19 C24 -126.0(6) . . . . ?
C31 P1 C25 C30 1.4(7) . . . . ?
C31 P1 C25 C26 -175.7(5) . . . . ?
C31 P1 C13 C14 82.7(6) . . . . ?
C31 P1 C13 C18 -91.4(7) . . . . ?
C31 C36 C35 C34 2.5(11) . . . . ?
C31 C32 C33 C34 -0.9(12) . . . . ?
C20 C19 C24 C23 1.4(11) . . . . ?
C20 C21 C22 C23 0.7(12) . . . . ?
C19 P1 C31 C36 -146.6(6) . . . . ?
C19 P1 C31 C32 35.5(7) . . . . ?
C19 P1 C25 C30 -119.3(6) . . . . ?
C19 P1 C25 C26 63.5(6) . . . . ?
C19 P1 C13 C14 -156.4(6) . . . . ?
C19 P1 C13 C18 29.5(7) . . . . ?
C19 C20 C21 C22 2.1(11) . . . . ?
C35 C36 C31 P1 -179.6(5) . . . . ?
C35 C36 C31 C32 -1.7(11) . . . . ?
C35 C34 C33 C32 1.6(12) . . . . ?
C25 P1 C31 C36 92.2(6) . . . . ?
C25 P1 C31 C32 -85.6(7) . . . . ?
C25 P1 C19 C20 175.9(6) . . . . ?
C25 P1 C19 C24 -5.0(7) . . . . ?
C25 P1 C13 C14 -35.8(7) . . . . ?
C25 P1 C13 C18 150.1(6) . . . . ?
C25 C30 C29 C28 0.9(11) . . . . ?
C25 C26 C27 C28 -2.2(11) . . . . ?
C14 C13 C18 C17 0.5(11) . . . . ?
C14 C15 C16 C17 1.4(13) . . . . ?
C13 P1 C31 C36 -24.4(7) . . . . ?
C13 P1 C31 C32 157.8(6) . . . . ?
C13 P1 C19 C20 -65.4(7) . . . . ?
C13 P1 C19 C24 113.7(6) . . . . ?
C13 P1 C25 C30 119.0(6) . . . . ?
C13 P1 C25 C26 -58.1(6) . . . . ?
C13 C14 C15 C16 -2.6(12) . . . . ?
C13 C18 C17 C16 -1.7(12) . . . . ?
C29 C30 C25 P1 -179.7(6) . . . . ?
C29 C30 C25 C26 -2.6(10) . . . . ?
C29 C28 C27 C26 0.5(11) . . . . ?
C18 C17 C16 C15 0.8(13) . . . . ?
C27 C26 C25 P1 -179.6(5) . . . . ?
C27 C26 C25 C30 3.2(10) . . . . ?
C27 C28 C29 C30 0.1(11) . . . . ?
C24 C23 C22 C21 -2.4(12) . . . . ?
C21 C20 C19 P1 176.0(6) . . . . ?
C21 C20 C19 C24 -3.1(11) . . . . ?
C22 C23 C24 C19 1.4(11) . . . . ?
C15 C14 C13 P1 -172.5(6) . . . . ?
C15 C14 C13 C18 1.6(11) . . . . ?

_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_Br_salt
_database_code_depnum_ccdc_archive 'CCDC 2036145'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_Br_salt             
;
PROBLEM: Check Calcd Resid. Dens.  0.94A   From Pt1             3.49 eA-3  
RESPONSE: Crystals of adduct show the features of twinning that 
fairly explain a large diff peak/hole. Unfortunately, usage of
Twinabs and Cell_now programs within Apex software did not provide
better final refinement parameters of crystal structure.
;
_vrf_PLAT972_Br_salt             
;
PROBLEM: Check Calcd Resid. Dens.  0.54A   From Br10           -2.60 eA-3  
RESPONSE: Crystals of adduct show the features of twinning that 
fairly explain a large diff peak/hole. Unfortunately, usage of
Twinabs and Cell_now programs within Apex software did not provide
better final refinement parameters of crystal structure.
;
# end Validation Reply Form
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H20 P), Br4 Pt'
_chemical_formula_sum            'C48 H40 Br4 P2 Pt'
_chemical_formula_weight         1193.47
_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'
Br Br -0.2901 2.4595 '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                   10.165(6)
_cell_length_b                   14.041(9)
_cell_length_c                   14.832(8)
_cell_angle_alpha                91.767(18)
_cell_angle_beta                 92.28(2)
_cell_angle_gamma                101.670(14)
_cell_volume                     2070(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7393
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.166
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    7.362
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1070 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.6138.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16523
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.182
_diffrn_reflns_theta_max         25.182
_diffrn_reflns_theta_min         2.413
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5792
_reflns_number_total             7254
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.355
_refine_diff_density_min         -2.534
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.045
_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)+(0.0595P)²+25.4116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C210 \\sim C211: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(C206) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C118) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C201(H201), C221(H221), C115(H115), C109(H109), C108(H108), C110(H110),
 C222(H222), C116(H116), C204(H204), C203(H203), C113(H113), C219(H219),
 C111(H111), C220(H220), C209(H209), C107(H107), C223(H223), C114(H114),
 C207(H207), C202(H202), C217(H217), C121(H121), C210(H210), C123(H123),
 C205(H205), C216(H216), C214(H214), C208(H208), C215(H215), C122(H122),
 C213(H213), C101(H101), C120(H120), C117(H117), C104(H104), C105(H105),
 C211(H211), C103(H103), C119(H119), C102(H102)
;
_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 0.01151(13) Uani 1 2 d S . P . .
Pt2 Pt 0.000000 0.500000 1.000000 0.01309(13) Uani 1 2 d S . P A 1
Br20 Br 0.05347(10) 0.61308(7) 1.12950(6) 0.0246(2) Uani 1 1 d . . . A 1
Br11 Br 0.48174(10) 1.08973(7) 0.36424(6) 0.0255(2) Uani 1 1 d . . . . .
Br21 Br 0.23567(10) 0.50676(7) 0.97754(7) 0.0281(2) Uani 1 1 d . . . A 1
Br10 Br 0.72338(11) 0.98655(8) 0.46621(7) 0.0337(3) Uani 1 1 d . . . . .
P2 P 0.2379(2) 0.08504(15) 0.89173(13) 0.0083(4) Uani 1 1 d . . . . .
P1 P 0.7738(2) 0.57000(15) 0.59742(14) 0.0099(4) Uani 1 1 d . . . . .
C201 C 0.4259(8) 0.1195(6) 0.7639(5) 0.0128(17) Uani 1 1 d . . . . .
H201 H 0.377092 0.060548 0.735739 0.015 Uiso 1 1 calc R U . . .
C221 C 0.2975(9) -0.2185(6) 0.9573(5) 0.0149(18) Uani 1 1 d . . . . .
H221 H 0.310060 -0.280643 0.974908 0.018 Uiso 1 1 calc R U . . .
C115 C 0.7625(9) 0.2456(6) 0.5578(5) 0.0158(18) Uani 1 1 d . . . . .
H115 H 0.760294 0.178440 0.545907 0.019 Uiso 1 1 calc R U . . .
C109 C 1.1599(8) 0.7388(7) 0.7388(6) 0.0165(18) Uani 1 1 d . . . . .
H109 H 1.237541 0.775762 0.770436 0.020 Uiso 1 1 calc R U . . .
C108 C 1.0876(9) 0.6542(7) 0.7761(6) 0.0170(19) Uani 1 1 d . . . . .
H108 H 1.118015 0.632134 0.831542 0.020 Uiso 1 1 calc R U . . .
C110 C 1.1188(8) 0.7683(6) 0.6571(5) 0.0138(17) Uani 1 1 d . . . . .
H110 H 1.170137 0.824082 0.631149 0.017 Uiso 1 1 calc R U . . .
C112 C 0.7718(8) 0.4428(6) 0.5879(5) 0.0110(17) Uani 1 1 d . . . . .
C222 C 0.1720(8) -0.1957(6) 0.9600(5) 0.0122(17) Uani 1 1 d . . . . .
H222 H 0.098041 -0.242312 0.979054 0.015 Uiso 1 1 calc R U . . .
C116 C 0.6481(9) 0.2839(6) 0.5395(5) 0.0164(19) Uani 1 1 d . . . . .
H116 H 0.567670 0.242673 0.515504 0.020 Uiso 1 1 calc R U . . .
C204 C 0.5672(8) 0.2918(6) 0.8459(5) 0.0134(17) Uani 1 1 d . . . . .
H204 H 0.616695 0.350472 0.874247 0.016 Uiso 1 1 calc R U . . .
C203 C 0.6092(8) 0.2564(6) 0.7659(5) 0.0131(17) Uani 1 1 d . . . . .
H203 H 0.686096 0.291852 0.738641 0.016 Uiso 1 1 calc R U . . .
C113 C 0.8848(9) 0.4049(6) 0.6066(5) 0.0132(17) Uani 1 1 d . . . . .
H113 H 0.966258 0.446485 0.628478 0.016 Uiso 1 1 calc R U . . .
C219 C 0.3886(8) -0.0594(6) 0.9060(5) 0.0132(17) Uani 1 1 d . . . . .
H219 H 0.463389 -0.012464 0.888541 0.016 Uiso 1 1 calc R U . . .
C111 C 1.0039(8) 0.7177(6) 0.6126(5) 0.0120(17) Uani 1 1 d . . . . .
H111 H 0.974855 0.738649 0.556213 0.014 Uiso 1 1 calc R U . . .
C220 C 0.4048(9) -0.1512(7) 0.9291(6) 0.0179(19) Uani 1 1 d . . . . .
H220 H 0.490434 -0.168060 0.925414 0.021 Uiso 1 1 calc R U . . .
C209 C 0.1958(8) 0.2247(6) 1.1665(6) 0.0151(18) Uani 1 1 d . . . . .
H209 H 0.186253 0.253709 1.223914 0.018 Uiso 1 1 calc R U . . .
C107 C 0.9728(9) 0.6039(6) 0.7313(6) 0.0152(18) Uani 1 1 d . . . . .
H107 H 0.922830 0.547106 0.756377 0.018 Uiso 1 1 calc R U . . .
C223 C 0.1537(8) -0.1052(6) 0.9349(5) 0.0130(17) Uani 1 1 d . . . . .
H223 H 0.066783 -0.090019 0.935583 0.016 Uiso 1 1 calc R U . . .
C114 C 0.8787(9) 0.3056(7) 0.5933(6) 0.0187(19) Uani 1 1 d . . . . .
H114 H 0.955000 0.278975 0.608704 0.022 Uiso 1 1 calc R U . . .
C200 C 0.3825(8) 0.1548(6) 0.8433(5) 0.0093(16) Uani 1 1 d . . . . .
C207 C 0.1905(8) 0.2337(6) 1.0068(5) 0.0126(17) Uani 1 1 d . . . . .
H207 H 0.180383 0.268770 0.954144 0.015 Uiso 1 1 calc R U . . .
C202 C 0.5396(9) 0.1697(6) 0.7256(6) 0.0142(18) Uani 1 1 d . . . . .
H202 H 0.569992 0.144802 0.671717 0.017 Uiso 1 1 calc R U . . .
C217 C -0.0060(9) 0.1286(7) 0.8338(6) 0.0165(18) Uani 1 1 d . . . . .
H217 H -0.000553 0.168654 0.887220 0.020 Uiso 1 1 calc R U . . .
C121 C 0.4535(9) 0.6130(7) 0.7902(6) 0.022(2) Uani 1 1 d . . . . .
H121 H 0.387789 0.622311 0.831539 0.026 Uiso 1 1 calc R U . . .
C210 C 0.2251(8) 0.1324(7) 1.1612(6) 0.0167(18) Uani 1 1 d . U . . .
H210 H 0.239078 0.099357 1.214613 0.020 Uiso 1 1 calc R U . . .
C123 C 0.6273(9) 0.5325(7) 0.7470(6) 0.0185(19) Uani 1 1 d . . . . .
H123 H 0.683160 0.487165 0.758778 0.022 Uiso 1 1 calc R U . . .
C205 C 0.4533(8) 0.2415(6) 0.8841(5) 0.0136(18) Uani 1 1 d . . . . .
H205 H 0.423409 0.266139 0.938259 0.016 Uiso 1 1 calc R U . . .
C216 C -0.1135(9) 0.1211(7) 0.7721(7) 0.022(2) Uani 1 1 d . . . . .
H216 H -0.182439 0.156055 0.783377 0.027 Uiso 1 1 calc R U . . .
C212 C 0.0943(8) 0.0767(6) 0.8169(5) 0.0090(16) Uani 1 1 d . . . . .
C106 C 0.9292(8) 0.6346(6) 0.6509(5) 0.0114(17) Uani 1 1 d . . . . .
C214 C -0.0235(9) 0.0128(7) 0.6772(6) 0.020(2) Uani 1 1 d . . . . .
H214 H -0.029372 -0.026606 0.623394 0.024 Uiso 1 1 calc R U . . .
C208 C 0.1802(8) 0.2747(6) 1.0902(6) 0.0155(18) Uani 1 1 d . . . . .
H208 H 0.162220 0.338403 1.095341 0.019 Uiso 1 1 calc R U . . .
C215 C -0.1217(9) 0.0634(7) 0.6944(6) 0.021(2) Uani 1 1 d . . . . .
H215 H -0.196113 0.058808 0.652500 0.025 Uiso 1 1 calc R U . . .
C206 C 0.2163(8) 0.1387(6) 0.9994(5) 0.0088(16) Uani 1 1 d . U . . .
C122 C 0.5340(9) 0.5467(7) 0.8082(6) 0.021(2) Uani 1 1 d . . . . .
H122 H 0.525099 0.511412 0.861975 0.026 Uiso 1 1 calc R U . . .
C213 C 0.0849(9) 0.0188(7) 0.7385(6) 0.0165(18) Uani 1 1 d . . . . .
H213 H 0.152874 -0.016800 0.726742 0.020 Uiso 1 1 calc R U . . .
C218 C 0.2625(8) -0.0363(6) 0.9087(5) 0.0118(17) Uani 1 1 d . . . . .
C101 C 0.7443(8) 0.7105(7) 0.4720(6) 0.0177(19) Uani 1 1 d . . . . .
H101 H 0.739667 0.753118 0.522212 0.021 Uiso 1 1 calc R U . . .
C120 C 0.4672(9) 0.6648(7) 0.7141(7) 0.023(2) Uani 1 1 d . . . . .
H120 H 0.412417 0.711137 0.703601 0.028 Uiso 1 1 calc R U . . .
C117 C 0.6523(9) 0.3814(6) 0.5563(6) 0.0156(18) Uani 1 1 d . . . . .
H117 H 0.573505 0.406917 0.546402 0.019 Uiso 1 1 calc R U . . .
C104 C 0.7611(9) 0.5865(7) 0.3254(6) 0.022(2) Uani 1 1 d . . . . .
H104 H 0.767712 0.544541 0.275006 0.027 Uiso 1 1 calc R U . . .
C100 C 0.7538(8) 0.6134(6) 0.4855(5) 0.0117(17) Uani 1 1 d . . . . .
C118 C 0.6407(8) 0.5844(6) 0.6675(5) 0.0119(17) Uani 1 1 d . U . . .
C105 C 0.7628(8) 0.5531(6) 0.4117(6) 0.0151(18) Uani 1 1 d . . . . .
H105 H 0.770240 0.487600 0.420500 0.018 Uiso 1 1 calc R U . . .
C211 C 0.2336(8) 0.0895(6) 1.0776(5) 0.0122(16) Uani 1 1 d . U . . .
H211 H 0.251516 0.025691 1.073214 0.015 Uiso 1 1 calc R U . . .
C103 C 0.7498(9) 0.6820(8) 0.3126(6) 0.024(2) Uani 1 1 d . . . . .
H103 H 0.747498 0.705244 0.253156 0.029 Uiso 1 1 calc R U . . .
C119 C 0.5598(9) 0.6511(7) 0.6518(6) 0.0194(19) Uani 1 1 d . . . . .
H119 H 0.567997 0.687168 0.598493 0.023 Uiso 1 1 calc R U . . .
C102 C 0.7419(9) 0.7436(7) 0.3858(6) 0.022(2) Uani 1 1 d . . . . .
H102 H 0.734723 0.808995 0.376490 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Br11 2.4285(14) . ?
Pt1 Br11 2.4285(14) 2_676 ?
Pt1 Br10 2.3877(17) 2_676 ?
Pt1 Br10 2.3877(17) . ?
Pt2 Br20 2.4260(14) . ?
Pt2 Br20 2.4260(14) 2_567 ?
Pt2 Br21 2.4150(17) . ?
Pt2 Br21 2.4151(17) 2_567 ?
P2 C200 1.784(8) . ?
P2 C212 1.781(8) . ?
P2 C206 1.785(8) . ?
P2 C218 1.796(9) . ?
P1 C112 1.783(8) . ?
P1 C106 1.795(8) . ?
P1 C100 1.804(8) . ?
P1 C118 1.779(8) . ?
C201 H201 0.9500 . ?
C201 C200 1.386(11) . ?
C201 C202 1.380(12) . ?
C221 H221 0.9500 . ?
C221 C222 1.378(12) . ?
C221 C220 1.379(13) . ?
C115 H115 0.9500 . ?
C115 C116 1.397(13) . ?
C115 C114 1.379(13) . ?
C109 H109 0.9500 . ?
C109 C108 1.406(13) . ?
C109 C110 1.369(12) . ?
C108 H108 0.9500 . ?
C108 C107 1.371(12) . ?
C110 H110 0.9500 . ?
C110 C111 1.371(11) . ?
C112 C113 1.382(12) . ?
C112 C117 1.395(12) . ?
C222 H222 0.9500 . ?
C222 C223 1.381(12) . ?
C116 H116 0.9500 . ?
C116 C117 1.376(12) . ?
C204 H204 0.9500 . ?
C204 C203 1.389(12) . ?
C204 C205 1.381(12) . ?
C203 H203 0.9500 . ?
C203 C202 1.382(12) . ?
C113 H113 0.9500 . ?
C113 C114 1.390(12) . ?
C219 H219 0.9500 . ?
C219 C220 1.384(12) . ?
C219 C218 1.386(12) . ?
C111 H111 0.9500 . ?
C111 C106 1.406(12) . ?
C220 H220 0.9500 . ?
C209 H209 0.9500 . ?
C209 C210 1.388(13) . ?
C209 C208 1.370(13) . ?
C107 H107 0.9500 . ?
C107 C106 1.368(12) . ?
C223 H223 0.9500 . ?
C223 C218 1.391(12) . ?
C114 H114 0.9500 . ?
C200 C205 1.389(12) . ?
C207 H207 0.9500 . ?
C207 C208 1.364(12) . ?
C207 C206 1.411(12) . ?
C202 H202 0.9500 . ?
C217 H217 0.9500 . ?
C217 C216 1.383(12) . ?
C217 C212 1.394(11) . ?
C121 H121 0.9500 . ?
C121 C122 1.384(13) . ?
C121 C120 1.358(14) . ?
C210 H210 0.9500 . ?
C210 C211 1.376(12) . ?
C123 H123 0.9500 . ?
C123 C122 1.377(12) . ?
C123 C118 1.403(12) . ?
C205 H205 0.9500 . ?
C216 H216 0.9500 . ?
C216 C215 1.379(14) . ?
C212 C213 1.386(12) . ?
C214 H214 0.9500 . ?
C214 C215 1.365(13) . ?
C214 C213 1.387(12) . ?
C208 H208 0.9500 . ?
C215 H215 0.9500 . ?
C206 C211 1.392(12) . ?
C122 H122 0.9500 . ?
C213 H213 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.406(12) . ?
C101 C102 1.374(13) . ?
C120 H120 0.9500 . ?
C120 C119 1.382(13) . ?
C117 H117 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.378(13) . ?
C104 C103 1.387(14) . ?
C100 C105 1.382(12) . ?
C118 C119 1.383(12) . ?
C105 H105 0.9500 . ?
C211 H211 0.9500 . ?
C103 H103 0.9500 . ?
C103 C102 1.382(14) . ?
C119 H119 0.9500 . ?
C102 H102 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br11 Pt1 Br11 180.00(5) 2_676 . ?
Br10 Pt1 Br11 90.49(4) 2_676 2_676 ?
Br10 Pt1 Br11 90.49(4) . . ?
Br10 Pt1 Br11 89.51(4) . 2_676 ?
Br10 Pt1 Br11 89.51(4) 2_676 . ?
Br10 Pt1 Br10 180.0 . 2_676 ?
Br20 Pt2 Br20 180.0 . 2_567 ?
Br21 Pt2 Br20 88.71(4) . 2_567 ?
Br21 Pt2 Br20 91.29(4) . . ?
Br21 Pt2 Br20 88.71(4) 2_567 . ?
Br21 Pt2 Br20 91.29(4) 2_567 2_567 ?
Br21 Pt2 Br21 180.0 . 2_567 ?
C200 P2 C206 109.1(4) . . ?
C200 P2 C218 109.7(4) . . ?
C212 P2 C200 110.0(4) . . ?
C212 P2 C206 112.4(4) . . ?
C212 P2 C218 107.7(4) . . ?
C206 P2 C218 107.9(4) . . ?
C112 P1 C106 110.7(4) . . ?
C112 P1 C100 108.4(4) . . ?
C106 P1 C100 109.9(4) . . ?
C118 P1 C112 106.8(4) . . ?
C118 P1 C106 108.3(4) . . ?
C118 P1 C100 112.7(4) . . ?
C200 C201 H201 119.9 . . ?
C202 C201 H201 119.9 . . ?
C202 C201 C200 120.3(8) . . ?
C222 C221 H221 119.9 . . ?
C222 C221 C220 120.1(8) . . ?
C220 C221 H221 119.9 . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C114 C115 C116 119.8(8) . . ?
C108 C109 H109 119.8 . . ?
C110 C109 H109 119.8 . . ?
C110 C109 C108 120.3(8) . . ?
C109 C108 H108 120.5 . . ?
C107 C108 C109 119.1(8) . . ?
C107 C108 H108 120.5 . . ?
C109 C110 H110 119.9 . . ?
C109 C110 C111 120.3(8) . . ?
C111 C110 H110 119.9 . . ?
C113 C112 P1 122.4(7) . . ?
C113 C112 C117 119.9(8) . . ?
C117 C112 P1 117.6(6) . . ?
C221 C222 H222 120.0 . . ?
C221 C222 C223 120.0(8) . . ?
C223 C222 H222 120.0 . . ?
C115 C116 H116 120.1 . . ?
C117 C116 C115 119.8(8) . . ?
C117 C116 H116 120.1 . . ?
C203 C204 H204 120.1 . . ?
C205 C204 H204 120.1 . . ?
C205 C204 C203 119.8(8) . . ?
C204 C203 H203 119.8 . . ?
C202 C203 C204 120.3(8) . . ?
C202 C203 H203 119.8 . . ?
C112 C113 H113 120.2 . . ?
C112 C113 C114 119.7(8) . . ?
C114 C113 H113 120.2 . . ?
C220 C219 H219 120.3 . . ?
C220 C219 C218 119.5(8) . . ?
C218 C219 H219 120.3 . . ?
C110 C111 H111 120.2 . . ?
C110 C111 C106 119.6(8) . . ?
C106 C111 H111 120.2 . . ?
C221 C220 C219 120.4(8) . . ?
C221 C220 H220 119.8 . . ?
C219 C220 H220 119.8 . . ?
C210 C209 H209 119.4 . . ?
C208 C209 H209 119.4 . . ?
C208 C209 C210 121.1(8) . . ?
C108 C107 H107 119.6 . . ?
C106 C107 C108 120.8(8) . . ?
C106 C107 H107 119.6 . . ?
C222 C223 H223 120.0 . . ?
C222 C223 C218 120.0(8) . . ?
C218 C223 H223 120.0 . . ?
C115 C114 C113 120.4(8) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C201 C200 P2 118.4(6) . . ?
C201 C200 C205 119.8(8) . . ?
C205 C200 P2 121.8(6) . . ?
C208 C207 H207 120.2 . . ?
C208 C207 C206 119.6(8) . . ?
C206 C207 H207 120.2 . . ?
C201 C202 C203 119.8(8) . . ?
C201 C202 H202 120.1 . . ?
C203 C202 H202 120.1 . . ?
C216 C217 H217 120.4 . . ?
C216 C217 C212 119.2(8) . . ?
C212 C217 H217 120.4 . . ?
C122 C121 H121 119.6 . . ?
C120 C121 H121 119.6 . . ?
C120 C121 C122 120.8(9) . . ?
C209 C210 H210 120.5 . . ?
C211 C210 C209 119.0(8) . . ?
C211 C210 H210 120.5 . . ?
C122 C123 H123 119.7 . . ?
C122 C123 C118 120.5(8) . . ?
C118 C123 H123 119.7 . . ?
C204 C205 C200 120.0(8) . . ?
C204 C205 H205 120.0 . . ?
C200 C205 H205 120.0 . . ?
C217 C216 H216 119.7 . . ?
C215 C216 C217 120.6(9) . . ?
C215 C216 H216 119.7 . . ?
C217 C212 P2 121.8(6) . . ?
C213 C212 P2 118.5(6) . . ?
C213 C212 C217 119.6(7) . . ?
C111 C106 P1 120.9(6) . . ?
C107 C106 P1 119.2(7) . . ?
C107 C106 C111 119.9(7) . . ?
C215 C214 H214 120.0 . . ?
C215 C214 C213 119.9(8) . . ?
C213 C214 H214 120.0 . . ?
C209 C208 H208 119.8 . . ?
C207 C208 C209 120.5(8) . . ?
C207 C208 H208 119.8 . . ?
C216 C215 H215 119.8 . . ?
C214 C215 C216 120.4(8) . . ?
C214 C215 H215 119.8 . . ?
C207 C206 P2 120.7(6) . . ?
C211 C206 P2 120.0(6) . . ?
C211 C206 C207 119.2(7) . . ?
C121 C122 H122 120.4 . . ?
C123 C122 C121 119.1(9) . . ?
C123 C122 H122 120.4 . . ?
C212 C213 C214 120.2(8) . . ?
C212 C213 H213 119.9 . . ?
C214 C213 H213 119.9 . . ?
C219 C218 P2 121.7(6) . . ?
C219 C218 C223 119.9(8) . . ?
C223 C218 P2 118.0(6) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C102 C101 C100 119.8(8) . . ?
C121 C120 H120 119.6 . . ?
C121 C120 C119 120.8(9) . . ?
C119 C120 H120 119.6 . . ?
C112 C117 H117 119.9 . . ?
C116 C117 C112 120.3(8) . . ?
C116 C117 H117 119.9 . . ?
C105 C104 H104 120.3 . . ?
C105 C104 C103 119.5(9) . . ?
C103 C104 H104 120.3 . . ?
C101 C100 P1 121.3(6) . . ?
C105 C100 P1 119.1(7) . . ?
C105 C100 C101 119.2(8) . . ?
C123 C118 P1 117.5(6) . . ?
C119 C118 P1 123.1(7) . . ?
C119 C118 C123 119.1(8) . . ?
C104 C105 C100 120.9(9) . . ?
C104 C105 H105 119.6 . . ?
C100 C105 H105 119.6 . . ?
C210 C211 C206 120.5(8) . . ?
C210 C211 H211 119.7 . . ?
C206 C211 H211 119.7 . . ?
C104 C103 H103 119.8 . . ?
C102 C103 C104 120.4(9) . . ?
C102 C103 H103 119.8 . . ?
C120 C119 C118 119.7(9) . . ?
C120 C119 H119 120.2 . . ?
C118 C119 H119 120.2 . . ?
C101 C102 C103 120.3(9) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?

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
P2 C200 C205 C204 178.0(6) . . . . ?
P2 C212 C213 C214 -178.1(7) . . . . ?
P2 C206 C211 C210 176.2(6) . . . . ?
P1 C112 C113 C114 -176.5(6) . . . . ?
P1 C112 C117 C116 173.9(6) . . . . ?
P1 C100 C105 C104 -173.6(7) . . . . ?
P1 C118 C119 C120 -173.6(7) . . . . ?
C201 C200 C205 C204 -0.5(12) . . . . ?
C221 C222 C223 C218 -1.3(12) . . . . ?
C115 C116 C117 C112 2.8(12) . . . . ?
C109 C108 C107 C106 0.7(13) . . . . ?
C109 C110 C111 C106 -0.7(13) . . . . ?
C108 C109 C110 C111 2.6(13) . . . . ?
C108 C107 C106 P1 -176.9(6) . . . . ?
C108 C107 C106 C111 1.1(13) . . . . ?
C110 C109 C108 C107 -2.6(13) . . . . ?
C110 C111 C106 P1 176.9(6) . . . . ?
C110 C111 C106 C107 -1.1(12) . . . . ?
C112 P1 C106 C111 130.5(7) . . . . ?
C112 P1 C106 C107 -51.5(8) . . . . ?
C112 P1 C100 C101 176.6(7) . . . . ?
C112 P1 C100 C105 -10.7(8) . . . . ?
C112 P1 C118 C123 45.7(7) . . . . ?
C112 P1 C118 C119 -141.1(7) . . . . ?
C112 C113 C114 C115 2.9(13) . . . . ?
C222 C221 C220 C219 2.1(13) . . . . ?
C222 C223 C218 P2 -171.7(6) . . . . ?
C222 C223 C218 C219 1.3(12) . . . . ?
C116 C115 C114 C113 -3.3(13) . . . . ?
C204 C203 C202 C201 1.7(12) . . . . ?
C203 C204 C205 C200 1.1(12) . . . . ?
C113 C112 C117 C116 -3.2(12) . . . . ?
C220 C221 C222 C223 -0.4(12) . . . . ?
C220 C219 C218 P2 173.1(6) . . . . ?
C220 C219 C218 C223 0.4(12) . . . . ?
C209 C210 C211 C206 1.5(12) . . . . ?
C114 C115 C116 C117 0.5(12) . . . . ?
C200 P2 C212 C217 -106.6(7) . . . . ?
C200 P2 C212 C213 71.6(8) . . . . ?
C200 P2 C206 C207 62.9(7) . . . . ?
C200 P2 C206 C211 -112.8(7) . . . . ?
C200 P2 C218 C219 15.4(8) . . . . ?
C200 P2 C218 C223 -171.8(6) . . . . ?
C200 C201 C202 C203 -1.1(13) . . . . ?
C207 C206 C211 C210 0.4(12) . . . . ?
C202 C201 C200 P2 -178.1(6) . . . . ?
C202 C201 C200 C205 0.5(12) . . . . ?
C217 C216 C215 C214 0.0(15) . . . . ?
C217 C212 C213 C214 0.1(13) . . . . ?
C121 C120 C119 C118 -0.7(14) . . . . ?
C210 C209 C208 C207 1.4(13) . . . . ?
C123 C118 C119 C120 -0.4(13) . . . . ?
C205 C204 C203 C202 -1.7(12) . . . . ?
C216 C217 C212 P2 178.4(7) . . . . ?
C216 C217 C212 C213 0.2(13) . . . . ?
C212 P2 C200 C201 -63.3(7) . . . . ?
C212 P2 C200 C205 118.1(7) . . . . ?
C212 P2 C206 C207 -59.3(7) . . . . ?
C212 P2 C206 C211 124.9(6) . . . . ?
C212 P2 C218 C219 135.1(7) . . . . ?
C212 P2 C218 C223 -52.1(7) . . . . ?
C212 C217 C216 C215 -0.3(14) . . . . ?
C106 P1 C112 C113 -9.5(8) . . . . ?
C106 P1 C112 C117 173.5(6) . . . . ?
C106 P1 C100 C101 -62.3(8) . . . . ?
C106 P1 C100 C105 110.4(7) . . . . ?
C106 P1 C118 C123 -73.6(7) . . . . ?
C106 P1 C118 C119 99.6(8) . . . . ?
C208 C209 C210 C211 -2.4(13) . . . . ?
C208 C207 C206 P2 -177.1(6) . . . . ?
C208 C207 C206 C211 -1.4(12) . . . . ?
C215 C214 C213 C212 -0.4(14) . . . . ?
C206 P2 C200 C201 173.0(6) . . . . ?
C206 P2 C200 C205 -5.5(8) . . . . ?
C206 P2 C212 C217 15.1(9) . . . . ?
C206 P2 C212 C213 -166.7(7) . . . . ?
C206 P2 C218 C219 -103.4(7) . . . . ?
C206 P2 C218 C223 69.5(7) . . . . ?
C206 C207 C208 C209 0.5(12) . . . . ?
C122 C121 C120 C119 1.5(15) . . . . ?
C122 C123 C118 P1 174.3(7) . . . . ?
C122 C123 C118 C119 0.8(13) . . . . ?
C213 C214 C215 C216 0.4(14) . . . . ?
C218 P2 C200 C201 55.0(7) . . . . ?
C218 P2 C200 C205 -123.5(7) . . . . ?
C218 P2 C212 C217 133.9(7) . . . . ?
C218 P2 C212 C213 -47.9(8) . . . . ?
C218 P2 C206 C207 -178.0(6) . . . . ?
C218 P2 C206 C211 6.3(8) . . . . ?
C218 C219 C220 C221 -2.1(13) . . . . ?
C101 C100 C105 C104 -0.7(12) . . . . ?
C120 C121 C122 C123 -1.1(14) . . . . ?
C117 C112 C113 C114 0.4(12) . . . . ?
C104 C103 C102 C101 -0.4(14) . . . . ?
C100 P1 C112 C113 111.0(7) . . . . ?
C100 P1 C112 C117 -66.0(7) . . . . ?
C100 P1 C106 C111 10.9(8) . . . . ?
C100 P1 C106 C107 -171.2(7) . . . . ?
C100 P1 C118 C123 164.6(6) . . . . ?
C100 P1 C118 C119 -22.1(8) . . . . ?
C100 C101 C102 C103 -0.6(13) . . . . ?
C118 P1 C112 C113 -127.3(7) . . . . ?
C118 P1 C112 C117 55.7(7) . . . . ?
C118 P1 C106 C111 -112.7(7) . . . . ?
C118 P1 C106 C107 65.3(8) . . . . ?
C118 P1 C100 C101 58.6(8) . . . . ?
C118 P1 C100 C105 -128.7(7) . . . . ?
C118 C123 C122 C121 0.0(14) . . . . ?
C105 C104 C103 C102 0.8(14) . . . . ?
C103 C104 C105 C100 -0.2(13) . . . . ?
C102 C101 C100 P1 173.9(7) . . . . ?
C102 C101 C100 C105 1.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
