#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:03:13 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710329.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_7710329
loop_
_publ_author_name
'Herdman, Megan E.'
'Werrett, Melissa V.'
'Andrews, Philip C.'
_publ_section_title
;
 Aryl bismuth phosphinates [BiAr₂(O(O)PRR')]:
 structure-activity relationships for antibacterial activity and
 cytotoxicity.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9323
_journal_page_last               9335
_journal_paper_doi               10.1039/d2dt00346e
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C26 H24 Bi O2 P'
_chemical_formula_sum            'C26 H24 Bi O2 P'
_chemical_formula_weight         608.40
_chemical_name_systematic
catena-((μ-diphenylphosphinate)-bis(4-tolyl)-bismuth)
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-26
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-12-21 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.470(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7325(2)
_cell_length_b                   9.3795(2)
_cell_length_c                   20.9611(5)
_cell_measurement_reflns_used    10826
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      30.6200
_cell_measurement_theta_min      3.4840
_cell_volume                     2291.97(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  68.02   0.38   60.96    --   -5.96  25.00 -86.00  229
  2  ω     33.00  70.24   0.38   60.96    --    5.26  38.00  90.00   98
  3  ω    -23.00  38.18   0.38   60.96    --    5.26 -99.00 120.00  161
  4  ω    -80.00   5.88   0.38   60.96    --   -5.96 -25.00 109.00  226
  5  ω    -79.00 -18.96   0.38   60.96    --   -5.96 -38.00   0.00  158
  6  ω    -10.00  20.02   0.38   60.96    --   -5.96 -99.00-120.00   79
;
_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      0.0563913000
_diffrn_orient_matrix_UB_12      0.0239776000
_diffrn_orient_matrix_UB_13      -0.0032716000
_diffrn_orient_matrix_UB_21      -0.0142721000
_diffrn_orient_matrix_UB_22      0.0052450000
_diffrn_orient_matrix_UB_23      -0.0337166000
_diffrn_orient_matrix_UB_31      -0.0178337000
_diffrn_orient_matrix_UB_32      0.0715187000
_diffrn_orient_matrix_UB_33      0.0035498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25295
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.495
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.782
_exptl_absorpt_correction_T_max  0.04353
_exptl_absorpt_correction_T_min  0.02416
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.015
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Flack x determined using 3375 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9013
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                8191
_reflns_number_total             9013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00346e2.cif
_cod_data_source_block           mh-bi-ptold
_cod_depositor_comments
'Adding full bibliography for 7710326--7710330.cif.'
_cod_database_code               7710329
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C26 H24 Bi1 O2 P1'
_chemical_oxdiff_usercomment     'Bi C H O P S'
_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.
;
_diffrn_oxdiff_digest_frames
;
01bd6dad86ddd33048c9716565082c56ed009516b42
;
_diffrn_oxdiff_digest_hkl
;
016fe2d81edd812b49ae60a62e93bf84ac83d9
;
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C35(H35),
 C36(H36), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C)
;
_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 1.720
_oxdiff_exptl_absorpt_empirical_full_min 0.617
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Bi1 Bi 0.52076(3) 1.16820(3) 1.00691(2) 0.02477(11) Uani 1 1 d . . . . .
P1 P 0.25998(18) 0.9355(2) 0.96433(12) 0.0236(5) Uani 1 1 d . . . . .
O1 O 0.3389(5) 1.0556(7) 0.9853(3) 0.0336(14) Uani 1 1 d . . . . .
O2 O 0.3095(5) 0.7880(7) 0.9586(3) 0.0282(13) Uani 1 1 d . . . . .
C1 C 0.4231(8) 1.3329(9) 1.0587(4) 0.0275(19) Uani 1 1 d . . . . .
C2 C 0.4708(8) 1.3919(10) 1.1165(5) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.544434 1.365713 1.133660 0.038 Uiso 1 1 calc R . . . .
C3 C 0.4096(8) 1.4895(10) 1.1488(4) 0.0306(19) Uani 1 1 d . . . . .
H3 H 0.442972 1.527948 1.187339 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2978(8) 1.5317(10) 1.1244(5) 0.033(2) Uani 1 1 d . . . . .
C5 C 0.2513(8) 1.4720(11) 1.0672(5) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.177600 1.497837 1.050117 0.044 Uiso 1 1 calc R . . . .
C6 C 0.3124(8) 1.3734(10) 1.0345(5) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.278854 1.334392 0.996088 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2330(9) 1.6407(11) 1.1596(5) 0.042(2) Uani 1 1 d . . . . .
H7A H 0.269161 1.650800 1.202734 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.155241 1.609593 1.160346 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.233611 1.730814 1.137876 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.5570(8) 1.0403(9) 1.0979(4) 0.0260(18) Uani 1 1 d . . . . .
C9 C 0.6616(8) 1.0439(11) 1.1357(5) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.720920 1.096351 1.121346 0.045 Uiso 1 1 calc R . . . .
C10 C 0.6822(8) 0.9732(12) 1.1940(5) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.753181 0.981746 1.218316 0.048 Uiso 1 1 calc R . . . .
C11 C 0.5965(8) 0.8889(11) 1.2163(5) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.4910(8) 0.8814(11) 1.1778(5) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.433096 0.824508 1.191021 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4705(8) 0.9560(10) 1.1209(5) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.398613 0.950680 1.097357 0.037 Uiso 1 1 calc R . . . .
C14 C 0.6162(10) 0.8100(11) 1.2784(5) 0.041(2) Uani 1 1 d . . . . .
H14A H 0.668768 0.732974 1.274357 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.544720 0.772689 1.289292 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.647956 0.873773 1.311646 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.1824(7) 0.9794(10) 0.8873(4) 0.0253(17) Uani 1 1 d . . . . .
C16 C 0.1009(9) 0.8843(12) 0.8586(5) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.089907 0.797180 0.878265 0.044 Uiso 1 1 calc R . . . .
C17 C 0.0368(9) 0.9176(12) 0.8018(6) 0.043(3) Uani 1 1 d . . . . .
H17 H -0.017014 0.852784 0.783238 0.051 Uiso 1 1 calc R . . . .
C18 C 0.0513(9) 1.0468(12) 0.7719(5) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.006554 1.069818 0.733853 0.045 Uiso 1 1 calc R . . . .
C19 C 0.1333(10) 1.1415(11) 0.7994(5) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.144877 1.227881 0.779377 0.047 Uiso 1 1 calc R . . . .
C20 C 0.1989(8) 1.1068(10) 0.8575(5) 0.032(2) Uani 1 1 d . . . . .
H20 H 0.253824 1.170555 0.875826 0.039 Uiso 1 1 calc R . . . .
C21 C 0.1529(8) 0.9271(9) 1.0198(5) 0.027(2) Uani 1 1 d . . . . .
C22 C 0.1438(8) 1.0359(10) 1.0639(4) 0.0312(19) Uani 1 1 d . . . . .
H22 H 0.195241 1.111662 1.066224 0.037 Uiso 1 1 calc R . . . .
C23 C 0.0577(9) 1.0321(12) 1.1049(5) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.052149 1.104634 1.134644 0.049 Uiso 1 1 calc R . . . .
C24 C -0.0190(9) 0.9199(12) 1.1010(6) 0.044(3) Uani 1 1 d . . . . .
H24 H -0.076642 0.917691 1.127971 0.053 Uiso 1 1 calc R . . . .
C25 C -0.0111(9) 0.8117(13) 1.0576(5) 0.043(3) Uani 1 1 d . . . . .
H25 H -0.063725 0.737179 1.055135 0.052 Uiso 1 1 calc R . . . .
C26 C 0.0759(8) 0.8132(11) 1.0172(5) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.082448 0.738550 0.988587 0.043 Uiso 1 1 calc R . . . .
Bi2 Bi 0.01751(3) 0.47898(3) 0.50204(2) 0.02645(11) Uani 1 1 d . . . . .
P2 P 0.22549(18) 0.2278(3) 0.46194(11) 0.0259(5) Uani 1 1 d . . . . .
O3 O 0.1885(5) 0.3800(7) 0.4727(3) 0.0324(14) Uani 1 1 d . . . . .
O4 O 0.1391(5) 0.1119(7) 0.4683(3) 0.0328(15) Uani 1 1 d . . . . .
C27 C 0.1316(8) 0.6095(10) 0.5731(4) 0.0291(19) Uani 1 1 d . . . . .
C28 C 0.0850(10) 0.6927(14) 0.6167(6) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.005649 0.698157 0.615753 0.058 Uiso 1 1 calc R . . . .
C29 C 0.1547(11) 0.7697(15) 0.6629(6) 0.056(3) Uani 1 1 d . . . . .
H29 H 0.120347 0.831225 0.689830 0.067 Uiso 1 1 calc R . . . .
C30 C 0.2720(9) 0.7581(11) 0.6700(5) 0.040(2) Uani 1 1 d . . . . .
C31 C 0.3194(9) 0.6752(13) 0.6268(6) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.398829 0.667168 0.629485 0.056 Uiso 1 1 calc R . . . .
C32 C 0.2515(9) 0.6014(12) 0.5783(6) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.286523 0.546378 0.549201 0.055 Uiso 1 1 calc R . . . .
C33 C 0.3437(11) 0.8333(13) 0.7246(6) 0.052(3) Uani 1 1 d . . . . .
H33A H 0.328870 0.933890 0.722084 0.078 Uiso 1 1 calc GR . . . .
H33B H 0.423535 0.816073 0.721560 0.078 Uiso 1 1 calc GR . . . .
H33C H 0.324019 0.797448 0.764889 0.078 Uiso 1 1 calc GR . . . .
C34 C 0.0293(8) 0.6368(8) 0.4215(4) 0.0262(19) Uani 1 1 d . . . . .
C35 C -0.0680(8) 0.6993(10) 0.3899(4) 0.028(2) Uani 1 1 d . . . . .
H35 H -0.140030 0.668477 0.398502 0.034 Uiso 1 1 calc R . . . .
C36 C -0.0592(8) 0.8063(10) 0.3460(4) 0.030(2) Uani 1 1 d . . . . .
H36 H -0.125890 0.849967 0.327189 0.036 Uiso 1 1 calc R . . . .
C37 C 0.0472(8) 0.8523(11) 0.3284(4) 0.033(2) Uani 1 1 d . . . . .
C38 C 0.1437(8) 0.7838(12) 0.3600(5) 0.037(2) Uani 1 1 d . . . . .
H38 H 0.215973 0.809283 0.349692 0.045 Uiso 1 1 calc R . . . .
C39 C 0.1354(8) 0.6803(11) 0.4056(5) 0.035(2) Uani 1 1 d . . . . .
H39 H 0.201700 0.638921 0.426067 0.042 Uiso 1 1 calc R . . . .
C40 C 0.0572(10) 0.9655(13) 0.2785(5) 0.045(2) Uani 1 1 d . . . . .
H40A H 0.075423 0.921764 0.239501 0.068 Uiso 1 1 calc GR . . . .
H40B H 0.116781 1.031282 0.293713 0.068 Uiso 1 1 calc GR . . . .
H40C H -0.014345 1.015618 0.270408 0.068 Uiso 1 1 calc GR . . . .
C41 C 0.3521(8) 0.1867(11) 0.5165(4) 0.031(2) Uani 1 1 d . . . . .
C42 C 0.3590(8) 0.0605(11) 0.5522(5) 0.035(2) Uani 1 1 d . . . . .
H42 H 0.297305 -0.002419 0.549004 0.042 Uiso 1 1 calc R . . . .
C43 C 0.4585(9) 0.0291(13) 0.5925(5) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.462205 -0.053445 0.617191 0.052 Uiso 1 1 calc R . . . .
C44 C 0.5520(9) 0.1200(12) 0.5959(5) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.618378 0.098027 0.622638 0.048 Uiso 1 1 calc R . . . .
C45 C 0.5466(8) 0.2431(12) 0.5597(5) 0.041(2) Uani 1 1 d . . . . .
H45 H 0.610088 0.302887 0.561464 0.050 Uiso 1 1 calc R . . . .
C46 C 0.4471(8) 0.2785(12) 0.5206(5) 0.039(2) Uani 1 1 d . . . . .
H46 H 0.443413 0.362872 0.497194 0.046 Uiso 1 1 calc R . . . .
C47 C 0.2695(7) 0.2229(11) 0.3821(4) 0.0310(19) Uani 1 1 d . . . . .
C48 C 0.3417(8) 0.1127(11) 0.3651(5) 0.034(2) Uani 1 1 d . . . . .
H48 H 0.370511 0.046441 0.395740 0.040 Uiso 1 1 calc R . . . .
C49 C 0.3698(9) 0.1024(12) 0.3031(5) 0.043(2) Uani 1 1 d . . . . .
H49 H 0.414789 0.026931 0.291620 0.052 Uiso 1 1 calc R . . . .
C50 C 0.3319(9) 0.2025(12) 0.2586(5) 0.043(3) Uani 1 1 d . . . . .
H50 H 0.352385 0.195990 0.217146 0.051 Uiso 1 1 calc R . . . .
C51 C 0.2640(9) 0.3124(12) 0.2744(5) 0.045(3) Uani 1 1 d . . . . .
H51 H 0.238447 0.380631 0.243902 0.053 Uiso 1 1 calc R . . . .
C52 C 0.2335(8) 0.3215(10) 0.3363(5) 0.035(2) Uani 1 1 d . . . . .
H52 H 0.187388 0.396567 0.346857 0.042 Uiso 1 1 calc R . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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 0 1 0.0142
0 0 -1 0.0012
0 1 0 0.1517
0 -1 0 0.0587
1 0 0 0.0010
-1 0 0 0.0166
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
O2 Bi1 O1 172.1(2) 2_657 . ?
C1 Bi1 O1 84.4(3) . . ?
C1 Bi1 O2 89.0(3) . 2_657 ?
C8 Bi1 O1 90.2(3) . . ?
C8 Bi1 O2 85.5(3) . 2_657 ?
C8 Bi1 C1 90.8(3) . . ?
O1 P1 O2 118.9(4) . . ?
O1 P1 C15 108.9(4) . . ?
O1 P1 C21 107.3(4) . . ?
O2 P1 C15 107.3(4) . . ?
O2 P1 C21 108.2(4) . . ?
C21 P1 C15 105.5(4) . . ?
P1 O1 Bi1 154.8(4) . . ?
P1 O2 Bi1 137.8(4) . 2_647 ?
C2 C1 Bi1 120.8(7) . . ?
C2 C1 C6 118.5(8) . . ?
C6 C1 Bi1 120.7(7) . . ?
C3 C2 C1 120.5(9) . . ?
C2 C3 C4 121.4(9) . . ?
C3 C4 C7 120.7(9) . . ?
C5 C4 C3 117.5(9) . . ?
C5 C4 C7 121.8(9) . . ?
C4 C5 C6 121.4(9) . . ?
C1 C6 C5 120.7(9) . . ?
C9 C8 Bi1 122.8(7) . . ?
C9 C8 C13 116.3(9) . . ?
C13 C8 Bi1 120.9(7) . . ?
C8 C9 C10 123.2(9) . . ?
C9 C10 C11 120.3(9) . . ?
C10 C11 C12 117.2(9) . . ?
C10 C11 C14 121.6(10) . . ?
C12 C11 C14 121.2(9) . . ?
C13 C12 C11 121.9(9) . . ?
C12 C13 C8 121.1(9) . . ?
C16 C15 P1 119.4(7) . . ?
C20 C15 P1 121.5(7) . . ?
C20 C15 C16 119.1(9) . . ?
C17 C16 C15 120.7(10) . . ?
C16 C17 C18 120.7(10) . . ?
C17 C18 C19 119.2(9) . . ?
C18 C19 C20 120.0(9) . . ?
C15 C20 C19 120.4(9) . . ?
C22 C21 P1 120.5(7) . . ?
C22 C21 C26 119.4(9) . . ?
C26 C21 P1 120.1(7) . . ?
C21 C22 C23 120.3(9) . . ?
C24 C23 C22 119.6(10) . . ?
C25 C24 C23 120.7(9) . . ?
C24 C25 C26 120.1(10) . . ?
C21 C26 C25 119.8(10) . . ?
O3 Bi2 O4 171.2(2) . 2_556 ?
C27 Bi2 O3 85.8(3) . . ?
C27 Bi2 O4 87.8(3) . 2_556 ?
C27 Bi2 C34 93.2(3) . . ?
C34 Bi2 O3 86.4(3) . . ?
C34 Bi2 O4 88.0(3) . 2_556 ?
O3 P2 C41 109.5(4) . . ?
O3 P2 C47 106.2(4) . . ?
O4 P2 O3 117.4(4) . . ?
O4 P2 C41 107.7(4) . . ?
O4 P2 C47 109.3(4) . . ?
C47 P2 C41 106.3(4) . . ?
P2 O3 Bi2 132.6(4) . . ?
P2 O4 Bi2 163.4(4) . 2_546 ?
C28 C27 Bi2 120.1(8) . . ?
C28 C27 C32 117.0(10) . . ?
C32 C27 Bi2 122.7(7) . . ?
C27 C28 C29 120.9(11) . . ?
C30 C29 C28 122.4(11) . . ?
C29 C30 C33 120.6(10) . . ?
C31 C30 C29 117.0(10) . . ?
C31 C30 C33 122.4(10) . . ?
C30 C31 C32 121.6(10) . . ?
C27 C32 C31 121.0(10) . . ?
C35 C34 Bi2 121.2(7) . . ?
C35 C34 C39 118.4(9) . . ?
C39 C34 Bi2 120.3(7) . . ?
C36 C35 C34 120.7(9) . . ?
C35 C36 C37 122.3(9) . . ?
C36 C37 C40 122.6(9) . . ?
C38 C37 C36 115.4(9) . . ?
C38 C37 C40 122.0(9) . . ?
C39 C38 C37 122.4(9) . . ?
C38 C39 C34 120.8(9) . . ?
C42 C41 P2 120.7(8) . . ?
C42 C41 C46 119.3(9) . . ?
C46 C41 P2 119.8(8) . . ?
C43 C42 C41 119.8(10) . . ?
C44 C43 C42 120.4(10) . . ?
C45 C44 C43 120.0(10) . . ?
C44 C45 C46 120.5(10) . . ?
C45 C46 C41 119.9(10) . . ?
C48 C47 P2 119.8(7) . . ?
C52 C47 P2 122.4(8) . . ?
C52 C47 C48 117.8(9) . . ?
C49 C48 C47 120.4(10) . . ?
C50 C49 C48 120.1(10) . . ?
C49 C50 C51 120.6(10) . . ?
C50 C51 C52 119.5(10) . . ?
C47 C52 C51 121.6(10) . . ?
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
Bi1 O1 2.379(6) . ?
Bi1 O2 2.329(6) 2_657 ?
Bi1 C1 2.272(8) . ?
Bi1 C8 2.254(9) . ?
P1 O1 1.492(7) . ?
P1 O2 1.511(6) . ?
P1 C15 1.809(9) . ?
P1 C21 1.807(10) . ?
C1 C2 1.392(13) . ?
C1 C6 1.392(13) . ?
C2 C3 1.385(13) . ?
C3 C4 1.410(14) . ?
C4 C5 1.378(15) . ?
C4 C7 1.514(13) . ?
C5 C6 1.397(14) . ?
C8 C9 1.384(14) . ?
C8 C13 1.413(13) . ?
C9 C10 1.387(14) . ?
C10 C11 1.400(14) . ?
C11 C12 1.400(15) . ?
C11 C14 1.493(14) . ?
C12 C13 1.380(14) . ?
C15 C16 1.393(13) . ?
C15 C20 1.373(13) . ?
C16 C17 1.371(16) . ?
C17 C18 1.383(15) . ?
C18 C19 1.386(16) . ?
C19 C20 1.402(14) . ?
C21 C22 1.390(13) . ?
C21 C26 1.396(13) . ?
C22 C23 1.398(13) . ?
C23 C24 1.381(16) . ?
C24 C25 1.372(16) . ?
C25 C26 1.399(13) . ?
Bi2 O3 2.355(6) . ?
Bi2 O4 2.361(6) 2_556 ?
Bi2 C27 2.249(10) . ?
Bi2 C34 2.262(9) . ?
P2 O3 1.516(7) . ?
P2 O4 1.502(6) . ?
P2 C41 1.812(9) . ?
P2 C47 1.806(10) . ?
C27 C28 1.363(15) . ?
C27 C32 1.400(14) . ?
C28 C29 1.396(17) . ?
C29 C30 1.372(17) . ?
C30 C31 1.360(15) . ?
C30 C33 1.516(14) . ?
C31 C32 1.401(16) . ?
C34 C35 1.383(13) . ?
C34 C39 1.385(13) . ?
C35 C36 1.374(13) . ?
C36 C37 1.408(13) . ?
C37 C38 1.401(14) . ?
C37 C40 1.505(14) . ?
C38 C39 1.374(14) . ?
C41 C42 1.398(14) . ?
C41 C46 1.403(14) . ?
C42 C43 1.393(14) . ?
C43 C44 1.384(16) . ?
C44 C45 1.380(15) . ?
C45 C46 1.388(14) . ?
C47 C48 1.407(13) . ?
C47 C52 1.366(13) . ?
C48 C49 1.380(14) . ?
C49 C50 1.362(16) . ?
C50 C51 1.366(15) . ?
C51 C52 1.386(15) . ?
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
-0.0000 0.0000 1.0000 -0.0033 -0.0337 0.0035
0.0000 -0.0000 -1.0000 0.0033 0.0337 -0.0035
0.0000 1.0000 -0.0000 0.0240 0.0052 0.0715
-0.0000 -1.0000 0.0000 -0.0240 -0.0052 -0.0715
1.0000 0.0000 0.0000 0.0564 -0.0143 -0.0178
-1.0000 -0.0000 -0.0000 -0.0564 0.0143 0.0178
