# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_hpd123a
_database_code_depnum_ccdc_archive 'CCDC 2263726'
loop_
_audit_author_name
_audit_author_address
'Hadi David Arman'
;The University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2020-06-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H56 Br2 N4 Pt, C2 H4 Cl4'
_chemical_formula_sum            'C48 H60 Br2 Cl4 N4 Pt'
_chemical_formula_weight         1189.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt C H'
_chemical_oxdiff_usercomment     AK-67
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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                   12.18770(10)
_cell_length_b                   13.2995(2)
_cell_length_c                   15.2041(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.8340(10)
_cell_angle_gamma                90
_cell_volume                     2451.67(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13169
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9450
_cell_measurement_theta_min      4.4040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.545
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 8 -2 0.0337
-3 -2 -9 0.0410
3 0 9 0.0794
6 5 -3 0.0184
-4 7 5 0.0402
-6 -5 3 0.0184
4 -6 -5 0.0176

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Crystals prepared from a solution of hexane and dichloromethane.'
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.037
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.2862 7.9430 -2.3239 0.1008 -0.5530 -0.8270
-2.9734 -1.7295 -8.5023 0.1659 -0.8929 0.4185
3.2267 0.3723 8.5430 -0.1757 0.9473 -0.2678
6.3019 4.6988 -3.3617 0.8948 0.1663 -0.4143
-3.7089 6.6520 4.7220 -0.4660 -0.0846 -0.8807
-6.3019 -4.6988 3.3617 -0.8948 -0.1663 0.4143
4.1482 -6.2523 -4.9353 0.5288 0.0963 0.8432

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23592
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.506
_diffrn_reflns_theta_min         4.427
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 123.00   0.50    0.05    --   46.87  21.00  39.00  182
  2  ω     92.00 178.00   0.50    0.14    --  106.69  21.00  39.00  172
  3  ω     34.00  71.00   0.50    0.14    --  106.69 -61.00-120.00   74
  4  ω     34.00 105.00   0.50    0.14    --  106.69 -94.00-180.00  142
  5  ω     34.00  71.00   0.50    0.14    --  106.69 -61.00 -60.00   74
  6  ω     34.00  71.00   0.50    0.14    --  106.69 -61.00   0.00   74
  7  ω     34.00  71.00   0.50    0.14    --  106.69 -61.00  30.00   74
  8  ω     40.00  71.00   0.50    0.14    --  106.69 -61.00  90.00   62
  9  ω     34.00  71.00   0.50    0.14    --  106.69 -61.00 120.00   74
 10  ω     34.00  71.00   0.50    0.14    --  106.69 -61.00 150.00   74
 11  ω     34.00 105.00   0.50    0.14    --  106.69 -94.00  90.00  142
 12  ω     35.00  71.00   0.50    0.14    --  106.69 -61.00  60.00   72
 13  ω     36.00  63.00   0.50    0.14    --  106.69 -61.00 -30.00   54
 14  ω     34.00  71.00   0.50    0.14    --  106.69 -61.00 -90.00   74
 15  ω    -28.00  31.00   0.50    0.05    --   46.87 -21.00-126.00  118
 16  ω    -31.00  29.00   0.50    0.05    --  -46.87  21.00  39.00  120
 17  ω    -51.00 -16.00   0.50    0.14    --  -88.50  45.00 -90.00   70
 18  ω    -51.00 -16.00   0.50    0.14    --  -88.50  45.00 -30.00   70
 19  ω    -51.00 -16.00   0.50    0.14    --  -88.50  45.00   0.00   70
 20  ω    -51.00 -16.00   0.50    0.14    --  -88.50  45.00  30.00   70
 21  ω    -71.00 -15.00   0.50    0.14    --  -88.50  61.00 -30.00  112
 22  ω    -51.00 -16.00   0.50    0.14    --  -88.50  45.00-120.00   70
 23  ω   -123.00 -32.00   0.50    0.05    --  -46.87 -21.00-126.00  182
 24  ω    -28.00  30.00   0.50    0.05    --   46.87 -19.00  90.00  116
 25  ω    -27.00  43.00   0.50    0.05    --   46.87 -37.00 120.00  140
 26  ω    -71.00 -15.00   0.50    0.14    --  -88.50  61.00 120.00  112
 27  ω   -120.00 -87.00   0.50    0.05    --  -46.87-125.00   0.00   66
 28  ω   -164.00 -73.00   0.50    0.14    --  -88.50 -21.00-126.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0942689000
_diffrn_orient_matrix_UB_12      0.0230968000
_diffrn_orient_matrix_UB_13      -0.0571810000
_diffrn_orient_matrix_UB_21      0.0851485000
_diffrn_orient_matrix_UB_22      -0.0218038000
_diffrn_orient_matrix_UB_23      0.0796788000
_diffrn_orient_matrix_UB_31      0.0026594000
_diffrn_orient_matrix_UB_32      -0.1114017000
_diffrn_orient_matrix_UB_33      -0.0274941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4574
_reflns_number_total             4967
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.099
_refine_diff_density_min         -2.028
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.076
_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)+(0.0693P)²+0.5713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0984
_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 Ternary CH refined with riding coordinates:
 C10(H10), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C6(H6A,H6B), C15(H15A,H15B), C7(H7A,H7B), C12(H12A,H12B),
 C14(H14A,H14B), C13(H13A,H13B), C9(H9A,H9B), C8(H8A,H8B), C5(H5A,H5B),
 C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C22(H22), C3(H3), C23(H23), C19(H19), C20(H20)
;
_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 0.500000 0.500000 0.01554(9) Uani 1 2 d S . P . .
Br1 Br 0.61665(3) -0.17235(2) 0.37021(2) 0.02838(11) Uani 1 1 d . . . . .
Cl1 Cl 0.59747(9) 0.80890(9) 0.91097(7) 0.0484(3) Uani 1 1 d . . . . .
Cl2 Cl 0.59361(9) 0.81891(9) 1.10209(7) 0.0484(3) Uani 1 1 d . . . . .
N1 N 0.2769(2) 0.39343(19) 0.49353(17) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.3283(2) 0.44874(19) 0.62472(17) 0.0198(5) Uani 1 1 d . . . . .
C1 C 0.3609(2) 0.4422(2) 0.5423(2) 0.0186(6) Uani 1 1 d . . . . .
C11 C 0.3433(3) 0.5837(2) 0.7371(2) 0.0238(7) Uani 1 1 d . . . . .
H11A H 0.272973 0.565363 0.757237 0.029 Uiso 1 1 calc R U . . .
H11B H 0.329914 0.633491 0.690692 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1931(3) 0.3705(2) 0.5457(2) 0.0213(6) Uani 1 1 d . . . . .
H2 H 0.127329 0.337549 0.527595 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5699(3) 0.2756(2) 0.4523(2) 0.0228(6) Uani 1 1 d . . . . .
C16 C 0.5481(3) 0.3600(2) 0.4724(2) 0.0208(6) Uani 1 1 d . . . . .
C21 C 0.6083(3) -0.0330(3) 0.3938(2) 0.0228(6) Uani 1 1 d . . . . .
C22 C 0.5679(3) 0.0325(3) 0.3274(2) 0.0238(6) Uani 1 1 d . . . . .
H22 H 0.547246 0.008454 0.270759 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2255(3) 0.4052(2) 0.6275(2) 0.0225(6) Uani 1 1 d . . . . .
H3 H 0.186203 0.400716 0.676709 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3968(3) 0.4914(2) 0.7011(3) 0.0209(7) Uani 1 1 d . . . . .
H10 H 0.467013 0.512476 0.680728 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2789(3) 0.3642(2) 0.4003(2) 0.0220(6) Uani 1 1 d . . . . .
H4 H 0.352767 0.379331 0.383672 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1996(3) 0.3913(3) 0.2435(2) 0.0328(8) Uani 1 1 d . . . . .
H6A H 0.144287 0.427895 0.205799 0.039 Uiso 1 1 calc R U . . .
H6B H 0.271232 0.406840 0.224398 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5882(3) 0.1714(2) 0.4307(2) 0.0225(6) Uani 1 1 d . . . . .
C15 C 0.4223(3) 0.4121(3) 0.7730(2) 0.0277(7) Uani 1 1 d . . . . .
H15A H 0.457632 0.354615 0.748501 0.033 Uiso 1 1 calc R U . . .
H15B H 0.354258 0.389461 0.794407 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1781(3) 0.2793(3) 0.2336(2) 0.0310(8) Uani 1 1 d . . . . .
H7A H 0.181913 0.259551 0.172525 0.037 Uiso 1 1 calc R U . . .
H7B H 0.104605 0.264018 0.249041 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4191(3) 0.6281(3) 0.8144(2) 0.0285(7) Uani 1 1 d . . . . .
H12A H 0.486150 0.652807 0.792616 0.034 Uiso 1 1 calc R U . . .
H12B H 0.382400 0.684656 0.839201 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5584(3) 0.1345(3) 0.3458(2) 0.0235(6) Uani 1 1 d . . . . .
H23 H 0.531791 0.178459 0.301018 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4983(3) 0.4561(3) 0.8495(2) 0.0324(8) Uani 1 1 d . . . . .
H14A H 0.511040 0.406166 0.895862 0.039 Uiso 1 1 calc R U . . .
H14B H 0.568874 0.472798 0.828951 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4486(3) 0.5501(3) 0.8868(2) 0.0312(8) Uani 1 1 d . . . . .
H13A H 0.500977 0.578990 0.932098 0.037 Uiso 1 1 calc R U . . .
H13B H 0.382759 0.531897 0.913983 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2613(3) 0.2514(3) 0.3898(2) 0.0299(8) Uani 1 1 d . . . . .
H9A H 0.191001 0.233133 0.409988 0.036 Uiso 1 1 calc R U . . .
H9B H 0.318946 0.215893 0.425919 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2628(4) 0.2204(3) 0.2932(2) 0.0323(8) Uani 1 1 d . . . . .
H8A H 0.335681 0.232280 0.274942 0.039 Uiso 1 1 calc R U . . .
H8B H 0.247134 0.149121 0.287239 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1965(3) 0.4253(3) 0.3397(2) 0.0297(7) Uani 1 1 d . . . . .
H5A H 0.214752 0.496197 0.344867 0.036 Uiso 1 1 calc R U . . .
H5B H 0.122845 0.416030 0.357167 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6329(4) 0.1041(3) 0.4953(2) 0.0339(8) Uani 1 1 d . . . . .
H19 H 0.656380 0.128173 0.551526 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6429(5) 0.0030(2) 0.4779(3) 0.0343(11) Uani 1 1 d . . . . .
H20 H 0.672380 -0.040617 0.521867 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6552(3) 0.8643(3) 1.0103(3) 0.0343(8) Uani 1 1 d . . . . .
H24A H 0.733670 0.850326 1.018326 0.041 Uiso 1 1 calc R U . . .
H24B H 0.645701 0.936670 1.006575 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.025(3) . ?
Pt1 C1 2.025(3) 3_666 ?
Pt1 C16 2.009(3) 3_666 ?
Pt1 C16 2.009(3) . ?
Br1 C21 1.892(3) . ?
Cl1 C24 1.762(4) . ?
Cl2 C24 1.757(4) . ?
N1 C1 1.365(4) . ?
N1 C2 1.389(4) . ?
N1 C4 1.472(4) . ?
N2 C1 1.355(4) . ?
N2 C3 1.385(4) . ?
N2 C10 1.474(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.518(4) . ?
C11 C12 1.537(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.349(5) . ?
C17 C16 1.200(5) . ?
C17 C18 1.447(4) . ?
C21 C22 1.385(5) . ?
C21 C20 1.390(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(5) . ?
C3 H3 0.9300 . ?
C10 H10 0.9800 . ?
C10 C15 1.527(5) . ?
C4 H4 0.9800 . ?
C4 C9 1.521(5) . ?
C4 C5 1.527(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.517(5) . ?
C6 C5 1.535(5) . ?
C18 C23 1.394(5) . ?
C18 C19 1.398(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.527(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.520(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.529(5) . ?
C23 H23 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.523(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.527(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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_666 . ?
C16 Pt1 C1 90.79(12) 3_666 . ?
C16 Pt1 C1 90.79(12) . 3_666 ?
C16 Pt1 C1 89.21(12) . . ?
C16 Pt1 C1 89.21(12) 3_666 3_666 ?
C16 Pt1 C16 180.0 . 3_666 ?
C1 N1 C2 110.4(3) . . ?
C1 N1 C4 124.3(3) . . ?
C2 N1 C4 125.2(3) . . ?
C1 N2 C3 110.6(3) . . ?
C1 N2 C10 123.9(3) . . ?
C3 N2 C10 125.3(3) . . ?
N1 C1 Pt1 127.8(2) . . ?
N2 C1 Pt1 127.1(2) . . ?
N2 C1 N1 105.0(3) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C10 C11 C12 109.9(3) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.7(3) . . ?
C3 C2 H2 126.6 . . ?
C16 C17 C18 175.6(3) . . ?
C17 C16 Pt1 175.4(3) . . ?
C22 C21 Br1 120.0(3) . . ?
C22 C21 C20 120.3(3) . . ?
C20 C21 Br1 119.7(2) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
N2 C10 C11 111.4(3) . . ?
N2 C10 H10 107.7 . . ?
N2 C10 C15 110.9(3) . . ?
C11 C10 H10 107.7 . . ?
C11 C10 C15 111.3(3) . . ?
C15 C10 H10 107.7 . . ?
N1 C4 H4 107.4 . . ?
N1 C4 C9 110.2(3) . . ?
N1 C4 C5 111.5(3) . . ?
C9 C4 H4 107.4 . . ?
C9 C4 C5 112.6(3) . . ?
C5 C4 H4 107.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C7 C6 C5 111.3(3) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C23 C18 C17 121.1(3) . . ?
C23 C18 C19 118.1(3) . . ?
C19 C18 C17 120.7(3) . . ?
C10 C15 H15A 109.6 . . ?
C10 C15 H15B 109.6 . . ?
C10 C15 C14 110.1(3) . . ?
H15A C15 H15B 108.2 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C6 C7 C8 110.2(3) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.6(3) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 C15 111.4(3) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 C12 111.3(3) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 C8 110.6(3) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C7 C8 C9 111.1(3) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C4 C5 C6 109.9(3) . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.2 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.3(4) . . ?
C19 C20 H20 120.4 . . ?
Cl1 C24 H24A 109.3 . . ?
Cl1 C24 H24B 109.3 . . ?
Cl2 C24 Cl1 111.8(2) . . ?
Cl2 C24 H24A 109.3 . . ?
Cl2 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?

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
Br1 C21 C22 C23 177.8(2) . . . . ?
Br1 C21 C20 C19 -177.7(4) . . . . ?
N1 C2 C3 N2 0.0(3) . . . . ?
N1 C4 C9 C8 179.8(3) . . . . ?
N1 C4 C5 C6 -178.9(3) . . . . ?
N2 C10 C15 C14 177.1(3) . . . . ?
C1 N1 C2 C3 -0.1(4) . . . . ?
C1 N1 C4 C9 122.9(3) . . . . ?
C1 N1 C4 C5 -111.3(3) . . . . ?
C1 N2 C3 C2 0.2(4) . . . . ?
C1 N2 C10 C11 117.6(3) . . . . ?
C1 N2 C10 C15 -117.8(3) . . . . ?
C11 C10 C15 C14 -58.3(4) . . . . ?
C11 C12 C13 C14 54.5(4) . . . . ?
C2 N1 C1 Pt1 -176.5(2) . . . . ?
C2 N1 C1 N2 0.2(3) . . . . ?
C2 N1 C4 C9 -53.1(4) . . . . ?
C2 N1 C4 C5 72.7(4) . . . . ?
C17 C18 C23 C22 -174.7(3) . . . . ?
C17 C18 C19 C20 174.7(4) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C22 C21 C20 C19 2.2(7) . . . . ?
C3 N2 C1 Pt1 176.5(2) . . . . ?
C3 N2 C1 N1 -0.3(3) . . . . ?
C3 N2 C10 C11 -66.1(4) . . . . ?
C3 N2 C10 C15 58.5(4) . . . . ?
C10 N2 C1 Pt1 -6.7(4) . . . . ?
C10 N2 C1 N1 176.5(3) . . . . ?
C10 N2 C3 C2 -176.5(3) . . . . ?
C10 C11 C12 C13 -55.7(4) . . . . ?
C10 C15 C14 C13 56.3(4) . . . . ?
C4 N1 C1 Pt1 7.0(4) . . . . ?
C4 N1 C1 N2 -176.3(3) . . . . ?
C4 N1 C2 C3 176.4(3) . . . . ?
C4 C9 C8 C7 -55.8(4) . . . . ?
C6 C7 C8 C9 57.8(4) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C15 C14 C13 C12 -54.8(4) . . . . ?
C7 C6 C5 C4 56.0(4) . . . . ?
C12 C11 C10 N2 -177.9(3) . . . . ?
C12 C11 C10 C15 57.7(4) . . . . ?
C23 C18 C19 C20 -3.0(6) . . . . ?
C9 C4 C5 C6 -54.5(4) . . . . ?
C5 C4 C9 C8 54.6(4) . . . . ?
C5 C6 C7 C8 -58.1(4) . . . . ?
C19 C18 C23 C22 3.0(5) . . . . ?
C20 C21 C22 C23 -2.2(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.679
####################################################################### 
# 
# 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_hpd290c_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2263727'
loop_
_audit_author_name
_audit_author_address
'Hadi David Arman'
;The University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         'C46 H54 Br4 N4 Pt'
_chemical_formula_sum            'C46 H54 Br4 N4 Pt'
_chemical_formula_weight         1177.660
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.68830 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           ' C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      9
_cell_length_a                   22.6051(12)
_cell_length_b                   28.2889(3)
_cell_length_c                   12.9480(7)
_cell_angle_alpha                90
_cell_angle_beta                 148.017(13)
_cell_angle_gamma                90
_cell_volume                     4385.6(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38201
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9330
_cell_measurement_theta_min      3.1340
_exptl_absorpt_coefficient_mu    10.530
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       plank
_exptl_crystal_F_000             2281.774
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -4 -3 0.0213
0 -18 1 0.0376
8 2 0 0.0251
-10 4 8 0.0249
-10 -2 2 0.0177
9 -4 -8 0.0191
-11 6 3 0.0201

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.043
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9855
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14040
_diffrn_reflns_point_group_measured_fraction_full 0.8939
_diffrn_reflns_point_group_measured_fraction_max 0.8526
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.77
_diffrn_reflns_theta_min         3.12
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9855
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -19.00   0.50    0.16    --  -46.62 136.00 -57.00  150
  2  ω   -119.00 -69.00   0.50    0.16    --  -46.62-132.00  55.00  100
  3  ω    -91.00 -17.00   0.50    0.16    --  -46.62 132.00 124.00  148
  4  ω   -119.00 -66.00   0.50    0.16    --  -46.62-136.00-122.00  106
  5  ω     38.00  99.00   0.50    0.16    --   46.62-132.00  55.00  122
  6  ω     41.00 102.00   0.50    0.16    --   46.62-136.00-122.00  122
  7  ω    -91.00 -17.00   0.50    0.66    --  -88.50 132.00 124.00  148
  8  ω   -160.00 -69.00   0.50    0.66    --  -88.50-132.00  55.00  182
  9  ω    -94.00 -19.00   0.50    0.66    --  -88.50 136.00 -57.00  150
 10  ω   -159.00 -66.00   0.50    0.66    --  -88.50-136.00-122.00  186
 11  ω     41.00 120.00   0.50    0.66    --  106.69-136.00-122.00  158
 12  ω     88.00 178.00   0.50    0.66    --  106.69 136.00 -57.00  180
 13  ω     91.00 178.00   0.50    0.66    --  106.69 132.00 124.00  174
 14  ω     38.00 117.00   0.50    0.66    --  106.69-132.00  55.00  158
 15  ω   -119.00 -83.00   0.50    0.16    --  -46.62 -57.00   0.00   72
 16  ω   -119.00 -83.00   0.50    0.16    --  -46.62 -57.00  60.00   72
 17  ω    -30.00  29.00   0.50    0.16    --  -46.62  19.00-120.00  118
 18  ω    -86.00 -13.00   0.50    0.16    --  -46.62 125.00  90.00  146
 19  ω   -119.00 -83.00   0.50    0.16    --  -46.62 -57.00 -30.00   72
 20  ω   -119.00 -83.00   0.50    0.16    --  -46.62 -57.00  90.00   72
 21  ω   -119.00 -88.00   0.50    0.16    --  -46.62-125.00 120.00   62
 22  ω     83.00 120.00   0.50    0.16    --   46.62  57.00  60.00   74
 23  ω    -51.00 -16.00   0.50    0.66    --  -88.50  45.00  60.00   70
 24  ω   -160.00-101.00   0.50    0.66    --  -88.50 -77.00 -30.00  118
 25  ω   -160.00-101.00   0.50    0.66    --  -88.50 -77.00   0.00  118
 26  ω    -51.00 -16.00   0.50    0.66    --  -88.50  45.00-180.00   70
 27  ω   -160.00 -73.00   0.50    0.66    --  -88.50 -52.00 111.13  174
 28  ω    -51.00 -16.00   0.50    0.66    --  -88.50  45.00  90.00   70
 29  ω    -51.00 -16.00   0.50    0.66    --  -88.50  45.00 -30.00   70
 30  ω     34.00  71.00   0.50    0.66    --  106.69 -61.00 -60.00   74
 31  ω     91.00 178.00   0.50    0.66    --  106.69  30.00  60.00  174
 32  ω    101.00 178.00   0.50    0.66    --  106.69  77.00-180.00  154
 33  ω     89.00 178.00   0.50    0.66    --  106.69  15.00 -30.00  178
 34  ω     91.00 178.00   0.50    0.66    --  106.69  30.00-120.00  174
 35  ω     34.00  71.00   0.50    0.66    --  106.69 -61.00 -90.00   74
 36  ω     34.00 105.00   0.50    0.66    --  106.69 -94.00  60.00  142
 37  ω     34.00 101.00   0.50    0.66    --  106.69 -77.00-120.00  134
 38  ω     34.00 111.00   0.50    0.66    --  106.69-125.00 -90.00  154
 39  ω     95.00 178.00   0.50    0.66    --  106.69 125.00   0.00  166
 40  ω     34.00 111.00   0.50    0.66    --  106.69-125.00-180.00  154
 41  ω     34.00 101.00   0.50    0.66    --  106.69 -77.00  60.00  134
 42  ω     34.00 108.00   0.50    0.66    --  106.69-112.00 122.24  148
 43  ω     34.00  71.00   0.50    0.66    --  106.69 -61.00  90.00   74
 44  ω     34.00  71.00   0.50    0.66    --  106.69 -61.00  30.00   74
 45  ω     34.00 111.00   0.50    0.66    --  106.69-125.00   0.00  154
 46  ω     34.00  71.00   0.50    0.66    --  106.69 -61.00-120.00   74
 47  ω   -122.00 -31.00   0.50    0.16    --  -46.62 -19.00 120.00  182
 48  ω     31.00 120.00   0.50    0.16    --   46.62  55.00-124.30  178
 49  ω     31.00 120.00   0.50    0.16    --   46.62  54.00  43.82  178
 50  ω     31.00 120.00   0.50    0.16    --   46.62  54.00 -81.38  178
 51  ω     31.00 120.00   0.50    0.16    --   46.62  54.00  87.47  178
 52  ω     31.00 120.00   0.50    0.16    --   46.62  53.00 -26.05  178
 53  ω     31.00 120.00   0.50    0.16    --   46.62  54.00  11.23  178
 54  ω     31.00 120.00   0.50    0.16    --   46.62  55.00 115.82  178
 55  ω     31.00 120.00   0.50    0.16    --   46.62  53.00-169.83  178
 56  ω     31.00 120.00   0.50    0.16    --   46.62  55.00 151.02  178
 57  ω   -160.00 -78.00   0.50    0.66    --  -88.50 -51.00   5.23  164
 58  ω   -160.00 -73.00   0.50    0.66    --  -88.50 -52.00 151.56  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         1.631
_reflns_limit_h_max              28
_reflns_limit_h_min              -26
_reflns_limit_k_max              35
_reflns_limit_k_min              -35
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                13964
_reflns_number_total             14040
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.3190
_refine_diff_density_min         -1.2521
_refine_diff_density_rms         0.1157
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.2751(14)
_refine_ls_d_res_high            0.7919
_refine_ls_d_res_low             14.1445
_refine_ls_goodness_of_fit_ref   1.0468
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     497
_refine_ls_number_reflns         14040
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.0468
_refine_ls_shift/su_max          -0.0973
_refine_ls_shift/su_mean         0.0036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+36.7044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1055
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5372(17)
 0.4628(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C25(H25), C10(H10), C19(H19), C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C29(H29a,H29b), C26(H26a,H26b), C23(H23a,H23b), C21(H21a,
 H21b), C22(H22a,H22b), C6(H6a,H6b), C30(H30a,H30b), C28(H28a,H28b), C24(H24a,
 H24b), C27(H27a,H27b), C14(H14a,H14b), C13(H13a,H13b), C12(H12a,H12b), C9(H9a,
 H9b), C20(H20a,H20b), C7(H7a,H7b), C5(H5a,H5b), C8(H8a,H8b), C15(H15a,H15b)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C44(H44), C34(H34), C46(H46), C38(H38), C18(H18), C42(H42),
 C17(H17), C2(H2), C3(H3)
;
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_refinement_flags_posn
Pt1 Pt -0.494213(5) -0.625802(7) -0.493229(5) 0.01333(6) Uani 1.000000 .
Br1 Br -0.31788(2) -0.67538(3) -0.83488(3) 0.02970(16) Uani 1.000000 .
Br2 Br 0.00805(2) -0.56189(3) -0.15629(3) 0.03137(18) Uani 1.000000 .
Br4 Br -0.61580(2) -0.63659(3) -0.05513(3) 0.02927(16) Uani 1.000000 .
Br3 Br -1.00713(2) -0.58190(3) -0.84569(3) 0.03495(19) Uani 1.000000 .
C40 C -0.6340(5) -0.6288(2) -0.4898(7) 0.0243(18) Uani 1.000000 .
C39 C -0.5798(4) -0.6276(2) -0.4890(6) 0.0150(15) Uani 1.000000 .
C36 C -0.1611(4) -0.6209(2) -0.4898(7) 0.0227(16) Uani 1.000000 .
H36 H -0.1202(4) -0.6198(2) -0.4902(7) 0.0273(19) Uiso 1.000000 R
N4 N -0.5366(3) -0.52217(18) -0.6077(5) 0.0166(11) Uani 1.000000 .
C37 C -0.1253(4) -0.5980(2) -0.3474(7) 0.0233(15) Uani 1.000000 .
C44 C -0.8053(4) -0.6125(3) -0.4579(7) 0.0224(14) Uani 1.000000 .
H44 H -0.8421(4) -0.6080(3) -0.4498(7) 0.0269(16) Uiso 1.000000 R
C34 C -0.3226(4) -0.6482(2) -0.6319(6) 0.0206(14) Uani 1.000000 .
H34 H -0.3882(4) -0.6658(2) -0.7274(6) 0.0247(16) Uiso 1.000000 R
C31 C -0.4061(4) -0.6249(2) -0.4941(6) 0.0168(16) Uani 1.000000 .
C46 C -0.6380(4) -0.6342(2) -0.3059(6) 0.0214(13) Uani 1.000000 .
H46 H -0.5641(4) -0.6443(2) -0.1962(6) 0.0257(16) Uiso 1.000000 R
C33 C -0.2857(4) -0.6245(2) -0.4884(7) 0.0186(16) Uani 1.000000 .
C35 C -0.2609(4) -0.6454(2) -0.6305(7) 0.0219(13) Uani 1.000000 .
C38 C -0.1842(4) -0.5997(2) -0.3435(6) 0.0202(14) Uani 1.000000 .
H38 H -0.1567(4) -0.5845(2) -0.2445(6) 0.0243(17) Uiso 1.000000 R
C11 C -0.7909(4) -0.7075(3) -0.9431(7) 0.0282(15) Uani 1.000000 .
H11a H -0.8011(4) -0.7407(3) -0.9424(7) 0.0338(18) Uiso 1.000000 R
H11b H -0.7717(4) -0.6912(3) -0.8512(7) 0.0338(18) Uiso 1.000000 R
C41 C -0.6940(4) -0.6256(2) -0.4835(7) 0.0219(17) Uani 1.000000 .
C18 C -0.5085(4) -0.4765(2) -0.5349(6) 0.0235(16) Uani 1.000000 .
H18 H -0.5356(4) -0.4485(2) -0.6033(6) 0.0282(19) Uiso 1.000000 R
N1 N -0.4271(3) -0.72978(18) -0.3751(5) 0.0171(11) Uani 1.000000 .
C29 C -0.8087(4) -0.5638(2) -1.1335(6) 0.0257(15) Uani 1.000000 .
H29a H -0.7785(4) -0.5910(2) -1.1252(6) 0.0309(18) Uiso 1.000000 R
H29b H -0.8800(4) -0.5729(2) -1.2096(6) 0.0309(18) Uiso 1.000000 R
C32 C -0.3509(4) -0.6252(2) -0.4916(7) 0.0191(17) Uani 1.000000 .
C26 C -0.6359(4) -0.4928(2) -0.9104(6) 0.0259(14) Uani 1.000000 .
H26a H -0.6664(4) -0.4664(2) -0.9173(6) 0.0311(17) Uiso 1.000000 R
H26b H -0.5648(4) -0.4830(2) -0.8340(6) 0.0311(17) Uiso 1.000000 R
C45 C -0.6941(4) -0.6275(2) -0.2974(7) 0.0221(14) Uani 1.000000 .
C42 C -0.8047(4) -0.6112(3) -0.6436(7) 0.0254(15) Uani 1.000000 .
H42 H -0.8435(4) -0.6059(3) -0.7623(7) 0.0305(19) Uiso 1.000000 R
C17 C -0.4358(4) -0.4802(2) -0.3502(7) 0.0226(14) Uani 1.000000 .
H17 H -0.4019(4) -0.4554(2) -0.2650(7) 0.0271(16) Uiso 1.000000 R
C1 C -0.5064(4) -0.6972(2) -0.5220(6) 0.0179(13) Uani 1.000000 .
C43 C -0.8578(4) -0.6046(2) -0.6287(7) 0.0230(15) Uani 1.000000 .
C23 C -0.2400(4) -0.5333(3) 0.2016(6) 0.0304(16) Uani 1.000000 .
H23a H -0.2758(4) -0.5598(3) 0.1825(6) 0.0365(19) Uiso 1.000000 R
H23b H -0.2236(4) -0.5096(3) 0.2780(6) 0.0365(19) Uiso 1.000000 R
C16 C -0.4823(4) -0.5542(2) -0.4664(6) 0.0155(12) Uani 1.000000 .
C25 C -0.6165(4) -0.5347(2) -0.8074(6) 0.0192(13) Uani 1.000000 .
H25 H -0.5857(4) -0.5612(2) -0.8015(6) 0.0230(15) Uiso 1.000000 R
C10 C -0.6964(4) -0.7019(2) -0.8809(6) 0.0235(14) Uani 1.000000 .
H10 H -0.6837(4) -0.6680(2) -0.8720(6) 0.0282(17) Uiso 1.000000 R
C21 C -0.1565(4) -0.5856(3) 0.1903(6) 0.0296(16) Uani 1.000000 .
H21a H -0.0873(4) -0.5950(3) 0.2597(6) 0.0356(19) Uiso 1.000000 R
H21b H -0.1899(4) -0.6136(3) 0.1712(6) 0.0356(19) Uiso 1.000000 R
C19 C -0.3442(4) -0.5482(2) -0.1175(6) 0.0184(13) Uani 1.000000 .
H19 H -0.3811(4) -0.5756(2) -0.1408(6) 0.0221(15) Uiso 1.000000 R
C2 C -0.4671(4) -0.7747(2) -0.4547(6) 0.0238(16) Uani 1.000000 .
H2 H -0.4298(4) -0.8029(2) -0.3864(6) 0.0286(19) Uiso 1.000000 R
C22 C -0.1315(4) -0.5497(3) 0.3119(6) 0.0291(15) Uani 1.000000 .
H22a H -0.0927(4) -0.5228(3) 0.3402(6) 0.0349(19) Uiso 1.000000 R
H22b H -0.0835(4) -0.5640(3) 0.4347(6) 0.0349(19) Uiso 1.000000 R
N3 N -0.4198(3) -0.52801(18) -0.3082(5) 0.0172(11) Uani 1.000000 .
C6 C -0.1143(4) -0.7084(3) 0.0866(6) 0.0292(15) Uani 1.000000 .
H6a H -0.1137(4) -0.6761(3) 0.1120(6) 0.0351(18) Uiso 1.000000 R
H6b H -0.0595(4) -0.7111(3) 0.1127(6) 0.0351(18) Uiso 1.000000 R
C30 C -0.7295(4) -0.5499(2) -0.9302(6) 0.0233(14) Uani 1.000000 .
H30a H -0.7190(4) -0.5765(2) -0.8682(6) 0.0280(17) Uiso 1.000000 R
H30b H -0.7615(4) -0.5240(2) -0.9382(6) 0.0280(17) Uiso 1.000000 R
C28 C -0.8269(4) -0.5230(2) -1.2379(6) 0.0252(14) Uani 1.000000 .
H28a H -0.8657(4) -0.4972(2) -1.2615(6) 0.0302(17) Uiso 1.000000 R
H28b H -0.8729(4) -0.5339(2) -1.3629(6) 0.0302(17) Uiso 1.000000 R
C24 C -0.3189(4) -0.5125(2) 0.0044(6) 0.0244(14) Uani 1.000000 .
H24a H -0.3880(4) -0.5031(2) -0.0648(6) 0.0293(17) Uiso 1.000000 R
H24b H -0.2853(4) -0.4846(2) 0.0239(6) 0.0293(17) Uiso 1.000000 R
C3 C -0.5677(4) -0.7705(2) -0.6453(6) 0.0225(14) Uani 1.000000 .
H3 H -0.6135(4) -0.7951(2) -0.7350(6) 0.0269(16) Uiso 1.000000 R
N2 N -0.5921(3) -0.72272(18) -0.6863(5) 0.0191(12) Uani 1.000000 .
C27 C -0.7140(4) -0.5054(3) -1.1124(6) 0.0282(15) Uani 1.000000 .
H27a H -0.7261(4) -0.4778(3) -1.1734(6) 0.0339(18) Uiso 1.000000 R
H27b H -0.6804(4) -0.5298(3) -1.1050(6) 0.0339(18) Uiso 1.000000 R
C14 C -0.8333(4) -0.7017(3) -1.2290(6) 0.0317(17) Uani 1.000000 .
H14a H -0.8525(4) -0.7165(3) -1.3226(6) 0.038(2) Uiso 1.000000 R
H14b H -0.8215(4) -0.6683(3) -1.2244(6) 0.038(2) Uiso 1.000000 R
C13 C -0.9300(5) -0.7075(3) -1.2976(7) 0.039(2) Uani 1.000000 .
H13a H -0.9952(5) -0.6912(3) -1.4210(7) 0.047(2) Uiso 1.000000 R
H13b H -0.9483(5) -0.7407(3) -1.3177(7) 0.047(2) Uiso 1.000000 R
C12 C -0.8993(4) -0.6872(3) -1.1471(7) 0.0350(17) Uani 1.000000 .
H12a H -0.9595(4) -0.6937(3) -1.1880(7) 0.042(2) Uiso 1.000000 R
H12b H -0.8920(4) -0.6532(3) -1.1421(7) 0.042(2) Uiso 1.000000 R
C9 C -0.2865(4) -0.7492(2) -0.0349(6) 0.0225(13) Uani 1.000000 .
H9a H -0.3399(4) -0.7443(2) -0.0586(6) 0.0270(16) Uiso 1.000000 R
H9b H -0.2908(4) -0.7820(2) -0.0623(6) 0.0270(16) Uiso 1.000000 R
C20 C -0.2358(4) -0.5651(3) -0.0081(6) 0.0252(15) Uani 1.000000 .
H20a H -0.2000(4) -0.5388(3) 0.0102(6) 0.0302(18) Uiso 1.000000 R
H20b H -0.2529(4) -0.5890(3) -0.0846(6) 0.0302(18) Uiso 1.000000 R
C4 C -0.3170(4) -0.7177(2) -0.1707(6) 0.0222(14) Uani 1.000000 .
H4 H -0.3198(4) -0.6850(2) -0.1501(6) 0.0266(16) Uiso 1.000000 R
C7 C -0.0831(4) -0.7416(3) 0.2205(6) 0.0284(15) Uani 1.000000 .
H7a H -0.0788(4) -0.7737(3) 0.2012(6) 0.0341(18) Uiso 1.000000 R
H7b H -0.0104(4) -0.7329(3) 0.3553(6) 0.0341(18) Uiso 1.000000 R
C5 C -0.2297(4) -0.7205(2) -0.1262(6) 0.0252(14) Uani 1.000000 .
H5a H -0.2489(4) -0.6986(2) -0.2096(6) 0.0303(17) Uiso 1.000000 R
H5b H -0.2288(4) -0.7521(2) -0.1537(6) 0.0303(17) Uiso 1.000000 R
C8 C -0.1696(4) -0.7387(2) 0.1779(6) 0.0251(14) Uani 1.000000 .
H8a H -0.1682(4) -0.7073(2) 0.2100(6) 0.0302(17) Uiso 1.000000 R
H8b H -0.1507(4) -0.7611(2) 0.2598(6) 0.0302(17) Uiso 1.000000 R
C15 C -0.7250(4) -0.7234(2) -1.0283(6) 0.0280(15) Uani 1.000000 .
H15a H -0.7336(4) -0.7573(2) -1.0343(6) 0.0336(18) Uiso 1.000000 R
H15b H -0.6649(4) -0.7173(2) -0.9876(6) 0.0336(18) Uiso 1.000000 R


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 C39 1.983(7) . ?
Pt1 C31 2.001(7) . ?
Pt1 C1 2.029(6) . ?
Pt1 C16 2.035(6) . ?
Br1 C35 1.897(6) . ?
Br2 C37 1.897(6) . ?
Br4 C45 1.902(5) . ?
Br3 C43 1.901(5) . ?
C40 C39 1.216(11) . ?
C40 C41 1.428(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.395(9) . ?
C36 C35 1.384(8) . ?
N4 C18 1.394(8) . ?
N4 C16 1.365(7) . ?
N4 C25 1.467(6) . ?
C37 C38 1.375(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.398(8) . ?
C44 C43 1.377(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.404(8) . ?
C34 C35 1.382(9) . ?
C31 C32 1.222(11) . ?
C46 H46 0.9300 . ?
C46 C41 1.420(8) . ?
C46 C45 1.377(10) . ?
C33 C38 1.404(8) . ?
C33 C32 1.437(11) . ?
C38 H38 0.9300 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C10 1.522(9) . ?
C11 C12 1.527(7) . ?
C41 C42 1.388(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.328(7) . ?
N1 C1 1.378(6) . ?
N1 C2 1.383(8) . ?
N1 C4 1.463(6) . ?
C29 H29a 0.9700 . ?
C29 H29b 0.9700 . ?
C29 C30 1.515(7) . ?
C29 C28 1.544(9) . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C26 C25 1.544(8) . ?
C26 C27 1.499(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(10) . ?
C17 H17 0.9300 . ?
C17 N3 1.386(8) . ?
C1 N2 1.345(7) . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C23 C22 1.526(9) . ?
C23 C24 1.523(8) . ?
C16 N3 1.353(7) . ?
C25 H25 0.9800 . ?
C25 C30 1.533(8) . ?
C10 H10 0.9800 . ?
C10 N2 1.475(6) . ?
C10 C15 1.529(9) . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C21 C22 1.523(10) . ?
C21 C20 1.529(7) . ?
C19 H19 0.9800 . ?
C19 N3 1.478(7) . ?
C19 C24 1.519(8) . ?
C19 C20 1.532(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.325(6) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C7 1.520(9) . ?
C6 C5 1.523(7) . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C28 C27 1.538(8) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C3 H3 0.9300 . ?
C3 N2 1.383(8) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C13 1.517(11) . ?
C14 C15 1.526(7) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C12 1.522(11) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C4 1.518(8) . ?
C9 C8 1.520(6) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C4 H4 0.9800 . ?
C4 C5 1.518(9) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.518(10) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?

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
C31 Pt1 C39 179.0(2) . . ?
C1 Pt1 C39 89.8(3) . . ?
C1 Pt1 C31 89.6(3) . . ?
C16 Pt1 C39 90.6(3) . . ?
C16 Pt1 C31 90.0(3) . . ?
C16 Pt1 C1 179.4(3) . . ?
C41 C40 C39 174.3(7) . . ?
C40 C39 Pt1 178.9(4) . . ?
C37 C36 H36 121.8(4) . . ?
C35 C36 H36 121.8(4) . . ?
C35 C36 C37 116.3(7) . . ?
C16 N4 C18 109.4(4) . . ?
C25 N4 C18 126.1(4) . . ?
C25 N4 C16 124.4(5) . . ?
C36 C37 Br2 118.2(5) . . ?
C38 C37 Br2 119.3(4) . . ?
C38 C37 C36 122.5(6) . . ?
C45 C44 H44 121.6(4) . . ?
C43 C44 H44 121.6(4) . . ?
C43 C44 C45 116.8(6) . . ?
C33 C34 H34 120.1(4) . . ?
C35 C34 H34 120.1(3) . . ?
C35 C34 C33 119.7(5) . . ?
C32 C31 Pt1 178.5(5) . . ?
C41 C46 H46 120.3(4) . . ?
C45 C46 H46 120.3(3) . . ?
C45 C46 C41 119.4(5) . . ?
C38 C33 C34 118.0(6) . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 C38 121.2(5) . . ?
C36 C35 Br1 118.7(5) . . ?
C34 C35 Br1 118.2(4) . . ?
C34 C35 C36 123.1(6) . . ?
C33 C38 C37 120.3(6) . . ?
H38 C38 C37 119.8(3) . . ?
H38 C38 C33 119.8(4) . . ?
H11b C11 H11a 108.1 . . ?
C10 C11 H11a 109.6(4) . . ?
C10 C11 H11b 109.6(3) . . ?
C12 C11 H11a 109.6(4) . . ?
C12 C11 H11b 109.6(4) . . ?
C12 C11 C10 110.5(5) . . ?
C46 C41 C40 119.8(5) . . ?
C42 C41 C40 122.0(6) . . ?
C42 C41 C46 118.0(7) . . ?
H18 C18 N4 126.2(3) . . ?
C17 C18 N4 107.6(5) . . ?
C17 C18 H18 126.2(4) . . ?
C2 N1 C1 108.9(4) . . ?
C4 N1 C1 124.5(5) . . ?
C4 N1 C2 126.6(4) . . ?
H29b C29 H29a 107.9 . . ?
C30 C29 H29a 109.2(4) . . ?
C30 C29 H29b 109.2(4) . . ?
C28 C29 H29a 109.2(4) . . ?
C28 C29 H29b 109.2(3) . . ?
C28 C29 C30 111.9(5) . . ?
C33 C32 C31 178.8(6) . . ?
H26b C26 H26a 107.9 . . ?
C25 C26 H26a 109.2(4) . . ?
C25 C26 H26b 109.2(3) . . ?
C27 C26 H26a 109.2(4) . . ?
C27 C26 H26b 109.2(4) . . ?
C27 C26 C25 112.1(5) . . ?
C44 C45 Br4 118.6(5) . . ?
C46 C45 Br4 118.8(4) . . ?
C46 C45 C44 122.6(5) . . ?
H42 C42 C41 119.6(4) . . ?
C43 C42 C41 120.8(5) . . ?
C43 C42 H42 119.6(3) . . ?
H17 C17 C18 126.4(4) . . ?
N3 C17 C18 107.3(5) . . ?
N3 C17 H17 126.4(3) . . ?
N1 C1 Pt1 126.7(4) . . ?
N2 C1 Pt1 127.9(4) . . ?
N2 C1 N1 105.4(5) . . ?
C44 C43 Br3 117.3(5) . . ?
C42 C43 Br3 120.3(4) . . ?
C42 C43 C44 122.4(5) . . ?
H23b C23 H23a 108.1 . . ?
C22 C23 H23a 109.5(4) . . ?
C22 C23 H23b 109.5(3) . . ?
C24 C23 H23a 109.5(4) . . ?
C24 C23 H23b 109.5(4) . . ?
C24 C23 C22 110.7(5) . . ?
N4 C16 Pt1 126.4(4) . . ?
N3 C16 Pt1 128.4(4) . . ?
N3 C16 N4 105.3(5) . . ?
C26 C25 N4 111.1(5) . . ?
H25 C25 N4 108.4(3) . . ?
H25 C25 C26 108.4(4) . . ?
C30 C25 N4 111.9(5) . . ?
C30 C25 C26 108.5(4) . . ?
C30 C25 H25 108.4(4) . . ?
H10 C10 C11 107.8(4) . . ?
N2 C10 C11 110.8(5) . . ?
N2 C10 H10 107.8(3) . . ?
C15 C10 C11 112.3(5) . . ?
C15 C10 H10 107.8(4) . . ?
C15 C10 N2 110.1(5) . . ?
H21b C21 H21a 108.0 . . ?
C22 C21 H21a 109.4(3) . . ?
C22 C21 H21b 109.4(4) . . ?
C20 C21 H21a 109.4(4) . . ?
C20 C21 H21b 109.4(4) . . ?
C20 C21 C22 111.2(6) . . ?
N3 C19 H19 108.4(3) . . ?
C24 C19 H19 108.4(4) . . ?
C24 C19 N3 111.2(5) . . ?
C20 C19 H19 108.4(4) . . ?
C20 C19 N3 110.0(5) . . ?
C20 C19 C24 110.4(4) . . ?
H2 C2 N1 126.0(2) . . ?
C3 C2 N1 108.0(5) . . ?
C3 C2 H2 126.0(4) . . ?
C21 C22 C23 110.1(4) . . ?
H22a C22 C23 109.6(4) . . ?
H22a C22 C21 109.6(4) . . ?
H22b C22 C23 109.6(3) . . ?
H22b C22 C21 109.6(3) . . ?
H22b C22 H22a 108.2 . . ?
C16 N3 C17 110.4(4) . . ?
C19 N3 C17 125.5(4) . . ?
C19 N3 C16 124.1(5) . . ?
H6b C6 H6a 108.1 . . ?
C7 C6 H6a 109.5(4) . . ?
C7 C6 H6b 109.5(4) . . ?
C5 C6 H6a 109.5(4) . . ?
C5 C6 H6b 109.5(4) . . ?
C5 C6 C7 110.6(5) . . ?
C25 C30 C29 110.3(5) . . ?
H30a C30 C29 109.6(4) . . ?
H30a C30 C25 109.6(3) . . ?
H30b C30 C29 109.6(4) . . ?
H30b C30 C25 109.6(4) . . ?
H30b C30 H30a 108.1 . . ?
H28a C28 C29 109.6(4) . . ?
H28b C28 C29 109.6(3) . . ?
H28b C28 H28a 108.1 . . ?
C27 C28 C29 110.2(4) . . ?
C27 C28 H28a 109.6(4) . . ?
C27 C28 H28b 109.6(3) . . ?
C19 C24 C23 111.1(6) . . ?
H24a C24 C23 109.4(4) . . ?
H24a C24 C19 109.4(3) . . ?
H24b C24 C23 109.4(4) . . ?
H24b C24 C19 109.4(4) . . ?
H24b C24 H24a 108.0 . . ?
H3 C3 C2 126.3(4) . . ?
N2 C3 C2 107.4(5) . . ?
N2 C3 H3 126.3(2) . . ?
C10 N2 C1 123.9(5) . . ?
C3 N2 C1 110.3(4) . . ?
C3 N2 C10 125.8(4) . . ?
C28 C27 C26 111.4(5) . . ?
H27a C27 C26 109.4(4) . . ?
H27a C27 C28 109.4(3) . . ?
H27b C27 C26 109.4(4) . . ?
H27b C27 C28 109.4(4) . . ?
H27b C27 H27a 108.0 . . ?
H14b C14 H14a 107.8 . . ?
C13 C14 H14a 109.0(3) . . ?
C13 C14 H14b 109.0(4) . . ?
C15 C14 H14a 109.0(4) . . ?
C15 C14 H14b 109.0(4) . . ?
C15 C14 C13 112.8(6) . . ?
H13a C13 C14 109.6(3) . . ?
H13b C13 C14 109.6(4) . . ?
H13b C13 H13a 108.1 . . ?
C12 C13 C14 110.2(5) . . ?
C12 C13 H13a 109.6(4) . . ?
C12 C13 H13b 109.6(4) . . ?
C13 C12 C11 113.1(6) . . ?
H12a C12 C11 109.0(4) . . ?
H12a C12 C13 109.0(4) . . ?
H12b C12 C11 109.0(4) . . ?
H12b C12 C13 109.0(4) . . ?
H12b C12 H12a 107.8 . . ?
H9b C9 H9a 108.0 . . ?
C4 C9 H9a 109.3(3) . . ?
C4 C9 H9b 109.3(3) . . ?
C8 C9 H9a 109.3(4) . . ?
C8 C9 H9b 109.3(3) . . ?
C8 C9 C4 111.6(5) . . ?
C19 C20 C21 110.4(5) . . ?
H20a C20 C21 109.6(4) . . ?
H20a C20 C19 109.6(4) . . ?
H20b C20 C21 109.6(4) . . ?
H20b C20 C19 109.6(3) . . ?
H20b C20 H20a 108.1 . . ?
C9 C4 N1 111.3(5) . . ?
H4 C4 N1 108.0(3) . . ?
H4 C4 C9 108.0(3) . . ?
C5 C4 N1 110.1(5) . . ?
C5 C4 C9 111.4(5) . . ?
C5 C4 H4 108.0(3) . . ?
H7a C7 C6 109.6(4) . . ?
H7b C7 C6 109.6(3) . . ?
H7b C7 H7a 108.1 . . ?
C8 C7 C6 110.2(5) . . ?
C8 C7 H7a 109.6(4) . . ?
C8 C7 H7b 109.6(3) . . ?
C4 C5 C6 110.8(5) . . ?
H5a C5 C6 109.5(4) . . ?
H5a C5 C4 109.5(3) . . ?
H5b C5 C6 109.5(4) . . ?
H5b C5 C4 109.5(3) . . ?
H5b C5 H5a 108.1 . . ?
C7 C8 C9 111.8(5) . . ?
H8a C8 C9 109.2(3) . . ?
H8a C8 C7 109.2(4) . . ?
H8b C8 C9 109.2(4) . . ?
H8b C8 C7 109.2(3) . . ?
H8b C8 H8a 107.9 . . ?
C14 C15 C10 109.6(5) . . ?
H15a C15 C10 109.7(4) . . ?
H15a C15 C14 109.7(4) . . ?
H15b C15 C10 109.7(3) . . ?
H15b C15 C14 109.7(4) . . ?
H15b C15 H15a 108.2 . . ?

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
Pt1 C1 N1 C2 -179.7(6) . . . . ?
Pt1 C1 N1 C4 -2.4(8) . . . . ?
Pt1 C1 N2 C10 -0.7(8) . . . . ?
Pt1 C1 N2 C3 179.3(6) . . . . ?
Pt1 C16 N4 C18 179.0(5) . . . . ?
Pt1 C16 N4 C25 2.0(7) . . . . ?
Pt1 C16 N3 C17 -179.7(6) . . . . ?
Pt1 C16 N3 C19 1.3(7) . . . . ?
Br1 C35 C36 C37 177.5(5) . . . . ?
Br1 C35 C34 C33 -176.8(4) . . . . ?
Br2 C37 C36 C35 -177.7(5) . . . . ?
Br2 C37 C38 C33 177.2(4) . . . . ?
Br4 C45 C44 C43 177.6(5) . . . . ?
Br4 C45 C46 C41 -177.4(5) . . . . ?
Br3 C43 C44 C45 -177.7(5) . . . . ?
Br3 C43 C42 C41 177.0(5) . . . . ?
C40 C41 C46 C45 175.0(6) . . . . ?
C40 C41 C42 C43 -174.5(7) . . . . ?
C36 C37 C38 C33 -1.3(7) . . . . ?
C36 C35 C34 C33 1.7(7) . . . . ?
N4 C18 C17 N3 -1.0(6) . . . . ?
N4 C16 N3 C17 0.8(6) . . . . ?
N4 C16 N3 C19 -178.2(4) . . . . ?
N4 C25 C26 C27 177.9(5) . . . . ?
N4 C25 C30 C29 -178.5(5) . . . . ?
C37 C38 C33 C34 1.9(7) . . . . ?
C37 C38 C33 C32 -177.4(6) . . . . ?
C44 C45 C46 C41 0.1(8) . . . . ?
C44 C43 C42 C41 -0.9(8) . . . . ?
C46 C41 C42 C43 1.1(7) . . . . ?
C11 C10 N2 C1 -104.0(6) . . . . ?
C11 C10 N2 C3 76.1(7) . . . . ?
C11 C10 C15 C14 55.7(6) . . . . ?
C11 C12 C13 C14 -53.8(7) . . . . ?
C18 C17 N3 C16 0.1(7) . . . . ?
C18 C17 N3 C19 179.1(5) . . . . ?
N1 C1 N2 C10 179.6(5) . . . . ?
N1 C1 N2 C3 -0.4(6) . . . . ?
N1 C2 C3 N2 -0.7(7) . . . . ?
N1 C4 C9 C8 176.9(5) . . . . ?
N1 C4 C5 C6 -179.5(5) . . . . ?
C29 C30 C25 C26 58.6(6) . . . . ?
C29 C28 C27 C26 -53.4(6) . . . . ?
C17 N3 C19 C24 21.6(6) . . . . ?
C17 N3 C19 C20 -101.1(6) . . . . ?
C1 N2 C10 C15 131.1(7) . . . . ?
C1 N2 C3 C2 0.7(7) . . . . ?
C23 C22 C21 C20 57.1(6) . . . . ?
C23 C24 C19 N3 -179.5(5) . . . . ?
C23 C24 C19 C20 -57.0(6) . . . . ?
C16 N3 C19 C24 -159.5(6) . . . . ?
C16 N3 C19 C20 77.8(6) . . . . ?
C10 N2 C3 C2 -179.4(7) . . . . ?
C10 C15 C14 C13 -56.2(6) . . . . ?
C21 C20 C19 N3 179.4(5) . . . . ?
C21 C20 C19 C24 56.3(6) . . . . ?
C6 C7 C8 C9 56.1(6) . . . . ?
C6 C5 C4 C9 -55.6(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5372(17)
2 0.4628(17)

_twin_special_details            
;
Component 2 rotated by -179.9722° 
 around [-0.89 -0.00 0.45] (reciprocal) or [-0.99 0.00 0.16] (direct)
;
