#------------------------------------------------------------------------------
#$Date: 2023-07-19 01:51:44 +0300 (Wed, 19 Jul 2023) $
#$Revision: 285267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713486
loop_
_publ_author_name
'Khan, Amran'
'Gobeze, Habtom B.'
'Islam, Tanjila'
'Arman, Hadi'
'Schanze, Kirk'
_publ_section_title
;
 Effect of Bromine Substitution on Blue Phosphorescent
 trans-(N-Heterocyclic Carbene)Pt(II) Acetylide Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01483E
_journal_year                    2023
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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)
;
_audit_update_record
;
2023-05-17 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.18770(10)
_cell_length_b                   13.2995(2)
_cell_length_c                   15.2041(2)
_cell_measurement_reflns_used    13169
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9450
_cell_measurement_theta_min      4.4040
_cell_volume                     2451.67(5)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_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
_refine_diff_density_max         2.099
_refine_diff_density_min         -2.028
_refine_diff_density_rms         0.144
_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_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0348
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4574
_reflns_number_total             4967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01483e2.cif
_cod_data_source_block           hpd123a
_cod_database_code               7713486
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pt C H'
_chemical_oxdiff_usercomment     AK-67
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)
;
_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
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'
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 . . .
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'
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
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_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_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) . . . . ?
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
