#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:34:24 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707109.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_7707109
loop_
_publ_author_name
'Sumida, Akifumi'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 Turn-on type sensing of methanol vapor by a luminescent platinum(II)
 dichloride complex with 21-dibenzoarsacrown-7.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6682
_journal_page_last               6687
_journal_paper_doi               10.1039/d1dt01133b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H66 As2 Br2 O12 Pt'
_chemical_formula_sum            'C56 H66 As2 Br2 O12 Pt'
_chemical_formula_weight         1435.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-01-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-15 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                92.689(5)
_cell_angle_beta                 96.897(6)
_cell_angle_gamma                108.594(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4839(7)
_cell_length_b                   11.2922(7)
_cell_length_c                   13.6685(10)
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.5870
_cell_measurement_theta_min      2.7450
_cell_volume                     1371.71(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 115.00   0.15   12.50    --   30.00  54.00   0.00  180
  2  ω      5.00  39.95   0.15   12.50    --   30.00  54.00 120.00  233
  3  ω    -73.00 112.10   0.15   12.50    --   30.00  54.00-150.00 1234
  4  ω    -70.00  16.10   0.15   12.50    --   30.00  54.00   0.00  574
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    5.272
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and methanol  by solvent layering'
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.079
_refine_diff_density_max         4.705
_refine_diff_density_min         -3.770
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0794
_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)+(0.1106P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4371
_reflns_number_total             6259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01133b2.cif
_cod_data_source_block           '[PtBr2(1)2]'
_cod_depositor_comments
'Adding full bibliography for 7707107--7707111.cif.'
_cod_original_cell_volume        1371.71(17)
_cod_database_code               7707109
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C10(H10A,H10B), C15(H15A,H15B), C9(H9A,H9B),
 C8(H8A,H8B), C12(H12A,H12B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C2(H2), C19(H19), C4(H4), C3(H3), C18(H18), C5(H5),
 C28(H28), C24(H24), C25(H25), C26(H26), C27(H27)
3.c Fitted hexagon refined as free rotating group:
 C28(C23,C24,C25,C26,C27)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a glass fibre'
_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.0293(2) Uani 1 2 d S . P . .
As1 As 0.49614(11) 0.87466(9) 0.35144(8) 0.0283(3) Uani 1 1 d . . . . .
Br1 Br 0.40650(13) 1.14507(10) 0.40800(9) 0.0408(3) Uani 1 1 d . . . . .
O9 O 0.1997(8) 0.7300(7) 0.3963(6) 0.0388(18) Uani 1 1 d . . . . .
O24 O 0.6052(9) 0.7849(8) 0.1688(6) 0.046(2) Uani 1 1 d . . . . .
O21 O 0.3905(11) 0.5581(8) 0.0735(7) 0.057(2) Uani 1 1 d . . . . .
C21 C 0.8185(12) 0.9809(10) 0.3868(9) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.799517 1.013317 0.447426 0.046 Uiso 1 1 calc R U . . .
C20 C 0.9654(13) 1.0075(11) 0.3675(10) 0.045(3) Uani 1 1 d . . . . .
H20 H 1.046741 1.058753 0.414386 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6985(11) 0.9065(10) 0.3175(9) 0.035(2) Uani 1 1 d . . . . .
O12 O -0.1029(10) 0.5264(8) 0.3658(7) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.5060(13) 0.6200(10) 0.3501(9) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.602136 0.653374 0.329717 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7272(14) 0.8548(10) 0.2317(9) 0.041(3) Uani 1 1 d . . . . .
O15 O -0.0812(13) 0.3391(10) 0.2335(8) 0.072(3) Uani 1 1 d . . . . .
C19 C 0.9922(14) 0.9592(12) 0.2802(10) 0.050(3) Uani 1 1 d . . . . .
H19 H 1.092668 0.977623 0.266928 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3115(15) 0.4448(10) 0.3964(9) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.274333 0.358714 0.407828 0.053 Uiso 1 1 calc R U . . .
O18 O 0.1212(13) 0.3218(8) 0.0828(7) 0.068(3) Uani 1 1 d . . . . .
C3 C 0.4516(15) 0.4937(10) 0.3687(9) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.511859 0.441559 0.362010 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8732(14) 0.8829(11) 0.2104(9) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.892280 0.851091 0.149601 0.049 Uiso 1 1 calc R U . . .
C1 C 0.4186(11) 0.6962(9) 0.3618(8) 0.031(2) Uani 1 1 d . . . . .
C7 C 0.0835(13) 0.7044(11) 0.4582(9) 0.042(3) Uani 1 1 d . . . . .
H7A H 0.093437 0.782247 0.498907 0.050 Uiso 1 1 calc R U . . .
H7B H 0.096037 0.641549 0.503604 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2795(12) 0.6451(10) 0.3905(8) 0.035(2) Uani 1 1 d . . . . .
C5 C 0.2252(13) 0.5201(10) 0.4076(9) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.128422 0.486548 0.427034 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6296(14) 0.7185(12) 0.0819(9) 0.047(3) Uani 1 1 d . . . . .
H16A H 0.675979 0.654565 0.101745 0.056 Uiso 1 1 calc R U . . .
H16B H 0.696621 0.777729 0.042933 0.056 Uiso 1 1 calc R U . . .
C10 C -0.2198(16) 0.3474(15) 0.2487(10) 0.060(4) Uani 1 1 d . . . . .
H10A H -0.257605 0.297745 0.303534 0.072 Uiso 1 1 calc R U . . .
H10B H -0.293845 0.315352 0.188158 0.072 Uiso 1 1 calc R U . . .
C15 C 0.4801(15) 0.6583(11) 0.0235(10) 0.050(3) Uani 1 1 d . . . . .
H15A H 0.428681 0.721422 0.013153 0.059 Uiso 1 1 calc R U . . .
H15B H 0.491627 0.624710 -0.042231 0.059 Uiso 1 1 calc R U . . .
C9 C -0.1945(16) 0.4881(15) 0.2750(11) 0.063(4) Uani 1 1 d . . . . .
H9A H -0.146185 0.538143 0.223249 0.076 Uiso 1 1 calc R U . . .
H9B H -0.292108 0.501267 0.278667 0.076 Uiso 1 1 calc R U . . .
C28 C 0.4571(9) 1.0162(7) 0.1896(6) 0.083(6) Uani 1 1 d G . . . .
H28 H 0.549951 1.073896 0.221189 0.100 Uiso 1 1 calc R U . . .
C23 C 0.3913(8) 0.9052(6) 0.2310(5) 0.031(2) Uani 1 1 d G . . . .
C24 C 0.2555(8) 0.8208(6) 0.1848(5) 0.037(2) Uani 1 1 d G . . . .
H24 H 0.210470 0.744917 0.213078 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1854(7) 0.8473(7) 0.0973(6) 0.046(3) Uani 1 1 d G . . . .
H25 H 0.092595 0.789594 0.065715 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2513(11) 0.9583(8) 0.0559(5) 0.060(4) Uani 1 1 d G . . . .
H26 H 0.203396 0.976420 -0.003912 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3871(11) 1.0427(7) 0.1021(7) 0.091(6) Uani 1 1 d G . . . .
H27 H 0.432073 1.118573 0.073823 0.109 Uiso 1 1 calc R U . . .
C8 C -0.0712(14) 0.6557(11) 0.3984(11) 0.049(3) Uani 1 1 d . . . . .
H8A H -0.147072 0.664519 0.439535 0.059 Uiso 1 1 calc R U . . .
H8B H -0.075449 0.704757 0.340638 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0695(18) 0.2398(13) 0.1590(11) 0.059(4) Uani 1 1 d . . . . .
H12A H 0.140706 0.270960 0.220938 0.071 Uiso 1 1 calc R U . . .
H12B H 0.070336 0.154775 0.138576 0.071 Uiso 1 1 calc R U . . .
C11 C -0.082(2) 0.2312(14) 0.1788(11) 0.079(5) Uani 1 1 d . . . . .
H11A H -0.149452 0.219284 0.115215 0.095 Uiso 1 1 calc R U . . .
H11B H -0.122282 0.157261 0.215754 0.095 Uiso 1 1 calc R U . . .
C13 C 0.142(3) 0.4458(16) 0.1083(13) 0.107(8) Uani 1 1 d . . . . .
H13A H 0.192204 0.469138 0.177594 0.128 Uiso 1 1 calc R U . . .
H13B H 0.043959 0.459645 0.103262 0.128 Uiso 1 1 calc R U . . .
C14 C 0.236(2) 0.5249(15) 0.0422(12) 0.083(6) Uani 1 1 d . . . . .
H14A H 0.212367 0.479656 -0.024669 0.100 Uiso 1 1 calc R U . . .
H14B H 0.209152 0.602477 0.036820 0.100 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 0.0033 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'
As As 0.0499 2.0058 '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'
O O 0.0106 0.0060 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0046
0 -11 -11 0.0254
-2 1 -19 0.0073
6 11 0 0.0880
0 8 15 0.0542
-6 -10 10 0.0860
0 15 0 0.0525
0 0 19 0.0546
13 -7 0 0.1667
-13 7 6 0.0994
-7 14 7 0.0822
-1 -7 18 0.0822
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
As1 Pt1 As1 180.0 . 2_676 ?
As1 Pt1 Br1 87.43(4) 2_676 . ?
As1 Pt1 Br1 87.43(4) . 2_676 ?
As1 Pt1 Br1 92.57(4) . . ?
As1 Pt1 Br1 92.57(4) 2_676 2_676 ?
Br1 Pt1 Br1 180.0 . 2_676 ?
C22 As1 Pt1 111.2(4) . . ?
C1 As1 Pt1 113.8(3) . . ?
C1 As1 C22 105.4(4) . . ?
C23 As1 Pt1 117.2(2) . . ?
C23 As1 C22 101.6(4) . . ?
C23 As1 C1 106.3(4) . . ?
C6 O9 C7 117.9(8) . . ?
C17 O24 C16 117.7(9) . . ?
C14 O21 C15 113.8(11) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(11) . . ?
C22 C21 H21 119.8 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(13) . . ?
C19 C20 H20 120.2 . . ?
C21 C22 As1 117.2(8) . . ?
C17 C22 As1 123.2(9) . . ?
C17 C22 C21 119.5(10) . . ?
C9 O12 C8 114.2(10) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(11) . . ?
O24 C17 C22 115.6(10) . . ?
O24 C17 C18 123.5(11) . . ?
C22 C17 C18 120.7(12) . . ?
C10 O15 C11 116.7(13) . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.9(11) . . ?
C18 C19 H19 119.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.1(10) . . ?
C13 O18 C12 114.1(11) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(10) . . ?
C4 C3 H3 119.9 . . ?
C17 C18 C19 118.9(11) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C2 C1 As1 121.4(8) . . ?
C6 C1 As1 119.4(7) . . ?
C6 C1 C2 119.0(9) . . ?
O9 C7 H7A 109.2 . . ?
O9 C7 H7B 109.2 . . ?
O9 C7 C8 111.9(10) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C1 C6 O9 113.7(9) . . ?
C1 C6 C5 121.5(9) . . ?
C5 C6 O9 124.8(10) . . ?
C4 C5 C6 119.7(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
O24 C16 H16A 110.5 . . ?
O24 C16 H16B 110.5 . . ?
O24 C16 C15 106.2(10) . . ?
H16A C16 H16B 108.7 . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
O15 C10 H10A 110.5 . . ?
O15 C10 H10B 110.5 . . ?
O15 C10 C9 106.3(12) . . ?
H10A C10 H10B 108.7 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
O21 C15 C16 110.6(10) . . ?
O21 C15 H15A 109.5 . . ?
O21 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O12 C9 C10 108.8(11) . . ?
O12 C9 H9A 109.9 . . ?
O12 C9 H9B 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C23 As1 117.5(4) . . ?
C28 C23 C24 120.0 . . ?
C24 C23 As1 122.5(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
O12 C8 C7 108.8(9) . . ?
O12 C8 H8A 109.9 . . ?
O12 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O18 C12 H12A 108.9 . . ?
O18 C12 H12B 108.9 . . ?
O18 C12 C11 113.5(13) . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
O15 C11 C12 111.3(13) . . ?
O15 C11 H11A 109.4 . . ?
O15 C11 H11B 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O18 C13 H13A 109.6 . . ?
O18 C13 H13B 109.6 . . ?
O18 C13 C14 110.1(13) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
O21 C14 C13 114.0(17) . . ?
O21 C14 H14A 108.8 . . ?
O21 C14 H14B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
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 As1 2.4099(11) . ?
Pt1 As1 2.4099(11) 2_676 ?
Pt1 Br1 2.4296(10) 2_676 ?
Pt1 Br1 2.4296(10) . ?
As1 C22 1.954(10) . ?
As1 C1 1.931(9) . ?
As1 C23 1.923(5) . ?
O9 C7 1.434(13) . ?
O9 C6 1.403(12) . ?
O24 C17 1.347(15) . ?
O24 C16 1.456(14) . ?
O21 C15 1.438(13) . ?
O21 C14 1.40(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(15) . ?
C21 C22 1.399(16) . ?
C20 H20 0.9500 . ?
C20 C19 1.373(19) . ?
C22 C17 1.380(17) . ?
O12 C9 1.390(16) . ?
O12 C8 1.432(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(15) . ?
C2 C1 1.388(13) . ?
C17 C18 1.388(16) . ?
O15 C10 1.386(16) . ?
O15 C11 1.397(18) . ?
C19 H19 0.9500 . ?
C19 C18 1.404(18) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(17) . ?
C4 C5 1.371(15) . ?
O18 C12 1.450(16) . ?
O18 C13 1.371(19) . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C1 C6 1.374(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(17) . ?
C6 C5 1.381(14) . ?
C5 H5 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.474(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.55(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C23 1.3900 . ?
C28 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.47(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.471(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
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
As1 C22 C17 O24 3.5(14) . . . . ?
As1 C22 C17 C18 178.6(8) . . . . ?
As1 C1 C6 O9 8.3(14) . . . . ?
As1 C1 C6 C5 -174.0(9) . . . . ?
As1 C23 C24 C25 -179.4(6) . . . . ?
O9 C7 C8 O12 77.5(12) . . . . ?
O9 C6 C5 C4 177.8(11) . . . . ?
O24 C17 C18 C19 178.4(11) . . . . ?
O24 C16 C15 O21 -69.4(12) . . . . ?
C21 C20 C19 C18 -0.2(18) . . . . ?
C21 C22 C17 O24 -179.7(9) . . . . ?
C21 C22 C17 C18 -4.6(16) . . . . ?
C20 C21 C22 As1 -179.9(8) . . . . ?
C20 C21 C22 C17 3.1(16) . . . . ?
C20 C19 C18 C17 -1.2(17) . . . . ?
C22 C21 C20 C19 -0.7(17) . . . . ?
C22 C17 C18 C19 3.7(17) . . . . ?
C2 C1 C6 O9 -177.8(11) . . . . ?
C2 C1 C6 C5 -0.2(18) . . . . ?
C17 O24 C16 C15 -176.0(9) . . . . ?
O15 C10 C9 O12 -66.5(15) . . . . ?
O18 C12 C11 O15 -75.3(16) . . . . ?
O18 C13 C14 O21 -87.1(19) . . . . ?
C3 C2 C1 As1 173.2(10) . . . . ?
C3 C2 C1 C6 -0.6(19) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1 C6 C5 C4 0.3(19) . . . . ?
C7 O9 C6 C1 -157.4(10) . . . . ?
C7 O9 C6 C5 25.1(17) . . . . ?
C6 O9 C7 C8 -104.8(11) . . . . ?
C5 C4 C3 C2 -1(2) . . . . ?
C16 O24 C17 C22 -174.2(9) . . . . ?
C16 O24 C17 C18 10.8(16) . . . . ?
C10 O15 C11 C12 174.0(13) . . . . ?
C15 O21 C14 C13 -165.8(13) . . . . ?
C9 O12 C8 C7 -148.3(11) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C27 C28 C23 As1 179.4(6) . . . . ?
C27 C28 C23 C24 0.0 . . . . ?
C8 O12 C9 C10 -179.9(11) . . . . ?
C12 O18 C13 C14 162.9(16) . . . . ?
C11 O15 C10 C9 -159.8(12) . . . . ?
C13 O18 C12 C11 66.2(19) . . . . ?
C14 O21 C15 C16 159.5(11) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.424 0.302 0.199 12.5 1.1 ?
2 0.576 0.698 0.801 12.5 1.4 ?
