#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:15:36 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571413.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_1571413
loop_
_publ_author_name
'Patra, Jatin'
'Nair, Akshay M.'
'Volla, Chandra M. R.'
_publ_section_title
;
 Expedient radical phosphonylations via ligand to metal charge
 transfer on bismuth.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7136
_journal_page_last               7143
_journal_paper_doi               10.1039/d4sc00692e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C32 H23 O3 P, 1[CHCl3]'
_chemical_formula_sum            'C33 H24 Cl3 O3 P'
_chemical_formula_weight         605.84
_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     iterative
_audit_creation_date             2023-10-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-20 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.713(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6015(3)
_cell_length_b                   16.8085(2)
_cell_length_c                   14.3074(3)
_cell_measurement_reflns_used    15170
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.5640
_cell_measurement_theta_min      1.8220
_cell_volume                     2795.47(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -114.56  77.44   1.00    4.00  77.88 -12.98  31.50    --   192
  2  φ   -177.73   6.27   1.00    4.00   9.41 -12.98 -31.50    --   184
  3  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25-135.92  124
  4  ω    -55.98   0.02   1.00    4.00    --   -6.49  94.56 -34.84   56
  5  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25 -84.92  124
  6  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25 173.08  124
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437662000
_diffrn_orient_matrix_UB_12      0.0061889000
_diffrn_orient_matrix_UB_13      0.0188934000
_diffrn_orient_matrix_UB_21      0.0327415000
_diffrn_orient_matrix_UB_22      0.0312201000
_diffrn_orient_matrix_UB_23      0.0312080000
_diffrn_orient_matrix_UB_31      -0.0271431000
_diffrn_orient_matrix_UB_32      0.0277070000
_diffrn_orient_matrix_UB_33      -0.0394538000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.962
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0597
_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)+(0.0578P)²+6.8445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4210
_reflns_number_total             4896
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00692e2.cif
_cod_data_source_block           cmrv_jp_395_a_autored
_cod_depositor_comments
'Adding full bibliography for 1571411--1571413.cif.'
_cod_database_code               1571413
_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.
;
_reflns_odcompleteness_completeness 90.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.56
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013)
2.c Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.531
_oxdiff_exptl_absorpt_empirical_full_min 0.567
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
P001 P 0.49819(7) 0.26231(5) 0.73997(6) 0.02468(19) Uani 1 1 d . . . . .
O005 O 0.37626(19) 0.26756(13) 0.66341(17) 0.0292(5) Uani 1 1 d . . . . .
O006 O 0.7868(2) 0.31513(14) 0.62685(16) 0.0317(5) Uani 1 1 d . . . . .
O007 O 0.39019(19) 0.24646(14) 0.49234(17) 0.0320(5) Uani 1 1 d . . . . .
H007 H 0.378131 0.254264 0.545391 0.048 Uiso 1 1 calc R U . . .
C008 C 0.5003(3) 0.25898(17) 0.5111(2) 0.0247(7) Uani 1 1 d . . . . .
C009 C 0.5885(3) 0.28818(17) 0.5945(2) 0.0230(6) Uani 1 1 d . . . . .
C00A C 0.5953(3) 0.31817(17) 0.6964(2) 0.0236(6) Uani 1 1 d . . . . .
H00A H 0.675336 0.307361 0.745958 0.028 Uiso 1 1 calc R U . . .
C00B C 0.5433(3) 0.23976(17) 0.4300(2) 0.0251(7) Uani 1 1 d . . . . .
C00C C 0.6918(3) 0.29091(17) 0.5711(2) 0.0252(7) Uani 1 1 d . . . . .
C00D C 0.6594(3) 0.25880(17) 0.4657(2) 0.0248(7) Uani 1 1 d . . . . .
C00E C 0.5753(3) 0.40759(18) 0.7001(2) 0.0252(7) Uani 1 1 d . . . . .
C00F C 0.5105(3) 0.30264(18) 0.8601(2) 0.0276(7) Uani 1 1 d . . . . .
C00G C 0.6463(3) 0.45425(18) 0.7856(2) 0.0275(7) Uani 1 1 d . . . . .
C00H C 0.7241(3) 0.24665(19) 0.4083(2) 0.0300(7) Uani 1 1 d . . . . .
H00H H 0.803870 0.258874 0.433922 0.036 Uiso 1 1 calc R U . . .
C00I C 0.5509(3) 0.16142(18) 0.7579(2) 0.0281(7) Uani 1 1 d . . . . .
C00J C 0.4864(3) 0.20810(18) 0.3339(2) 0.0278(7) Uani 1 1 d . . . . .
H00J H 0.407128 0.194625 0.309456 0.033 Uiso 1 1 calc R U . . .
C00K C 0.4425(3) 0.36910(19) 0.8586(3) 0.0305(7) Uani 1 1 d . . . . .
H00K H 0.391470 0.390490 0.795842 0.037 Uiso 1 1 calc R U . . .
C00L C 0.5519(3) 0.19692(19) 0.2746(2) 0.0321(8) Uani 1 1 d . . . . .
H00L H 0.515536 0.176049 0.208093 0.038 Uiso 1 1 calc R U . . .
C00M C 0.6675(3) 0.2154(2) 0.3104(2) 0.0326(8) Uani 1 1 d . . . . .
H00M H 0.709193 0.206997 0.268386 0.039 Uiso 1 1 calc R U . . .
C00N C 0.6647(3) 0.1416(2) 0.8145(3) 0.0324(8) Uani 1 1 d . . . . .
H00N H 0.719692 0.182259 0.844445 0.039 Uiso 1 1 calc R U . . .
C00O C 0.4893(3) 0.44329(19) 0.6215(3) 0.0315(7) Uani 1 1 d . . . . .
H00O H 0.444598 0.412211 0.564328 0.038 Uiso 1 1 calc R U . . .
C00P C 0.7400(3) 0.4234(2) 0.8688(2) 0.0307(7) Uani 1 1 d . . . . .
H00P H 0.756078 0.368029 0.871602 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.6213(3) 0.53729(19) 0.7858(3) 0.0321(8) Uani 1 1 d . . . . .
C00R C 0.4714(3) 0.1015(2) 0.7109(3) 0.0361(8) Uani 1 1 d . . . . .
H00R H 0.393668 0.114643 0.670924 0.043 Uiso 1 1 calc R U . . .
C00S C 0.5848(3) 0.2722(2) 0.9527(3) 0.0375(8) Uani 1 1 d . . . . .
H00S H 0.630018 0.226600 0.954456 0.045 Uiso 1 1 calc R U . . .
C00T C 0.6984(3) 0.0620(2) 0.8276(3) 0.0364(8) Uani 1 1 d . . . . .
H00T H 0.775818 0.048389 0.867823 0.044 Uiso 1 1 calc R U . . .
C00U C 0.5293(4) 0.5704(2) 0.7038(3) 0.0393(9) Uani 1 1 d . . . . .
H00U H 0.511842 0.625299 0.705055 0.047 Uiso 1 1 calc R U . . .
C00V C 0.4648(3) 0.5251(2) 0.6226(3) 0.0394(9) Uani 1 1 d . . . . .
H00V H 0.403846 0.548488 0.567204 0.047 Uiso 1 1 calc R U . . .
C00W C 0.4500(3) 0.4033(2) 0.9488(3) 0.0367(8) Uani 1 1 d . . . . .
H00W H 0.403431 0.448037 0.947828 0.044 Uiso 1 1 calc R U . . .
C00X C 0.8084(3) 0.4719(2) 0.9457(3) 0.0400(9) Uani 1 1 d . . . . .
H00X H 0.872313 0.450020 0.999830 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.6187(4) 0.0028(2) 0.7816(3) 0.0412(9) Uani 1 1 d . . . . .
H00Y H 0.641574 -0.051461 0.790747 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.5247(3) 0.3730(2) 1.0404(3) 0.0415(9) Uani 1 1 d . . . . .
H00Z H 0.528904 0.396806 1.101972 0.050 Uiso 1 1 calc R U . . .
C010 C 0.6933(4) 0.5852(2) 0.8672(3) 0.0426(9) Uani 1 1 d . . . . .
H010 H 0.677533 0.640432 0.867526 0.051 Uiso 1 1 calc R U . . .
C011 C 0.5068(4) 0.0222(2) 0.7231(3) 0.0421(9) Uani 1 1 d . . . . .
H011 H 0.453118 -0.018685 0.690626 0.051 Uiso 1 1 calc R U . . .
C012 C 0.5931(4) 0.3082(2) 1.0429(3) 0.0425(9) Uani 1 1 d . . . . .
H012 H 0.645679 0.288347 1.105949 0.051 Uiso 1 1 calc R U . . .
C013 C 0.7845(4) 0.5535(2) 0.9448(3) 0.0437(9) Uani 1 1 d . . . . .
H013 H 0.832035 0.586615 0.998425 0.052 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'
Cl Cl 0.1484 0.1585 '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'
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
O005 P001 C00A 110.52(14) . . ?
O005 P001 C00F 111.11(14) . . ?
O005 P001 C00I 112.01(14) . . ?
C00F P001 C00A 108.03(14) . . ?
C00F P001 C00I 109.15(15) . . ?
C00I P001 C00A 105.80(15) . . ?
C008 O007 H007 109.5 . . ?
O007 C008 C009 131.9(3) . . ?
O007 C008 C00B 118.3(3) . . ?
C009 C008 C00B 109.8(3) . . ?
C008 C009 C00A 133.1(3) . . ?
C008 C009 C00C 107.8(3) . . ?
C00C C009 C00A 119.0(3) . . ?
P001 C00A H00A 106.8 . . ?
C009 C00A P001 111.1(2) . . ?
C009 C00A H00A 106.8 . . ?
C009 C00A C00E 114.3(2) . . ?
C00E C00A P001 110.6(2) . . ?
C00E C00A H00A 106.8 . . ?
C00D C00B C008 108.1(3) . . ?
C00J C00B C008 130.5(3) . . ?
C00J C00B C00D 121.4(3) . . ?
O006 C00C C009 126.4(3) . . ?
O006 C00C C00D 126.3(3) . . ?
C009 C00C C00D 107.3(3) . . ?
C00B C00D C00C 106.9(3) . . ?
C00H C00D C00B 121.9(3) . . ?
C00H C00D C00C 131.2(3) . . ?
C00G C00E C00A 120.6(3) . . ?
C00O C00E C00A 119.6(3) . . ?
C00O C00E C00G 119.8(3) . . ?
C00K C00F P001 117.3(2) . . ?
C00S C00F P001 123.4(3) . . ?
C00S C00F C00K 119.3(3) . . ?
C00P C00G C00E 124.1(3) . . ?
C00P C00G C00Q 118.0(3) . . ?
C00Q C00G C00E 117.9(3) . . ?
C00D C00H H00H 121.3 . . ?
C00D C00H C00M 117.4(3) . . ?
C00M C00H H00H 121.3 . . ?
C00N C00I P001 123.4(3) . . ?
C00N C00I C00R 119.7(3) . . ?
C00R C00I P001 117.0(3) . . ?
C00B C00J H00J 121.6 . . ?
C00B C00J C00L 116.7(3) . . ?
C00L C00J H00J 121.6 . . ?
C00F C00K H00K 120.1 . . ?
C00W C00K C00F 119.7(3) . . ?
C00W C00K H00K 120.1 . . ?
C00J C00L H00L 119.1 . . ?
C00M C00L C00J 121.8(3) . . ?
C00M C00L H00L 119.1 . . ?
C00H C00M H00M 119.6 . . ?
C00L C00M C00H 120.7(3) . . ?
C00L C00M H00M 119.6 . . ?
C00I C00N H00N 119.9 . . ?
C00I C00N C00T 120.1(3) . . ?
C00T C00N H00N 119.9 . . ?
C00E C00O H00O 119.1 . . ?
C00E C00O C00V 121.8(3) . . ?
C00V C00O H00O 119.1 . . ?
C00G C00P H00P 119.4 . . ?
C00X C00P C00G 121.3(3) . . ?
C00X C00P H00P 119.4 . . ?
C00U C00Q C00G 119.7(3) . . ?
C00U C00Q C010 121.3(3) . . ?
C010 C00Q C00G 118.9(3) . . ?
C00I C00R H00R 120.2 . . ?
C011 C00R C00I 119.6(4) . . ?
C011 C00R H00R 120.2 . . ?
C00F C00S H00S 119.8 . . ?
C012 C00S C00F 120.3(3) . . ?
C012 C00S H00S 119.8 . . ?
C00N C00T H00T 120.1 . . ?
C00Y C00T C00N 119.9(4) . . ?
C00Y C00T H00T 120.1 . . ?
C00Q C00U H00U 119.4 . . ?
C00V C00U C00Q 121.1(3) . . ?
C00V C00U H00U 119.4 . . ?
C00O C00V H00V 120.2 . . ?
C00U C00V C00O 119.5(3) . . ?
C00U C00V H00V 120.2 . . ?
C00K C00W H00W 119.7 . . ?
C00K C00W C00Z 120.5(3) . . ?
C00Z C00W H00W 119.7 . . ?
C00P C00X H00X 119.8 . . ?
C00P C00X C013 120.5(4) . . ?
C013 C00X H00X 119.8 . . ?
C00T C00Y H00Y 119.9 . . ?
C011 C00Y C00T 120.3(3) . . ?
C011 C00Y H00Y 119.9 . . ?
C00W C00Z H00Z 119.8 . . ?
C012 C00Z C00W 120.4(3) . . ?
C012 C00Z H00Z 119.8 . . ?
C00Q C010 H010 119.4 . . ?
C013 C010 C00Q 121.2(3) . . ?
C013 C010 H010 119.4 . . ?
C00R C011 H011 119.8 . . ?
C00Y C011 C00R 120.5(4) . . ?
C00Y C011 H011 119.8 . . ?
C00S C012 H012 120.1 . . ?
C00Z C012 C00S 119.7(3) . . ?
C00Z C012 H012 120.1 . . ?
C00X C013 H013 120.0 . . ?
C010 C013 C00X 120.0(3) . . ?
C010 C013 H013 120.0 . . ?
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
P001 O005 1.506(2) . ?
P001 C00A 1.832(3) . ?
P001 C00F 1.797(3) . ?
P001 C00I 1.803(3) . ?
O006 C00C 1.224(4) . ?
O007 H007 0.8400 . ?
O007 C008 1.325(4) . ?
C008 C009 1.369(4) . ?
C008 C00B 1.493(4) . ?
C009 C00A 1.514(4) . ?
C009 C00C 1.464(4) . ?
C00A H00A 1.0000 . ?
C00A C00E 1.528(4) . ?
C00B C00D 1.388(5) . ?
C00B C00J 1.387(4) . ?
C00C C00D 1.503(4) . ?
C00D C00H 1.377(5) . ?
C00E C00G 1.438(4) . ?
C00E C00O 1.364(5) . ?
C00F C00K 1.403(5) . ?
C00F C00S 1.392(5) . ?
C00G C00P 1.412(5) . ?
C00G C00Q 1.431(4) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.405(5) . ?
C00I C00N 1.388(5) . ?
C00I C00R 1.397(5) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.406(5) . ?
C00K H00K 0.9500 . ?
C00K C00W 1.383(5) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.380(5) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00T 1.393(5) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.411(5) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.372(5) . ?
C00Q C00U 1.407(5) . ?
C00Q C010 1.418(5) . ?
C00R H00R 0.9500 . ?
C00R C011 1.395(5) . ?
C00S H00S 0.9500 . ?
C00S C012 1.392(5) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.386(5) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.365(5) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.383(5) . ?
C00X H00X 0.9500 . ?
C00X C013 1.403(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.372(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.380(5) . ?
C010 H010 0.9500 . ?
C010 C013 1.361(6) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
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
P001 C00A C00E C00G 96.4(3) . . . . ?
P001 C00A C00E C00O -83.7(3) . . . . ?
P001 C00F C00K C00W -178.9(3) . . . . ?
P001 C00F C00S C012 177.6(3) . . . . ?
P001 C00I C00N C00T 178.0(3) . . . . ?
P001 C00I C00R C011 -179.2(3) . . . . ?
O005 P001 C00A C009 -57.5(2) . . . . ?
O005 P001 C00A C00E 70.6(2) . . . . ?
O005 P001 C00F C00K -36.2(3) . . . . ?
O005 P001 C00F C00S 145.0(3) . . . . ?
O005 P001 C00I C00N 171.7(3) . . . . ?
O005 P001 C00I C00R -7.9(3) . . . . ?
O006 C00C C00D C00B -178.9(3) . . . . ?
O006 C00C C00D C00H 2.0(5) . . . . ?
O007 C008 C009 C00A -0.8(6) . . . . ?
O007 C008 C009 C00C -178.4(3) . . . . ?
O007 C008 C00B C00D 179.0(3) . . . . ?
O007 C008 C00B C00J -1.4(5) . . . . ?
C008 C009 C00A P001 35.0(4) . . . . ?
C008 C009 C00A C00E -91.0(4) . . . . ?
C008 C009 C00C O006 178.5(3) . . . . ?
C008 C009 C00C C00D -1.2(3) . . . . ?
C008 C00B C00D C00C -0.1(3) . . . . ?
C008 C00B C00D C00H 179.0(3) . . . . ?
C008 C00B C00J C00L 179.9(3) . . . . ?
C009 C008 C00B C00D -0.7(3) . . . . ?
C009 C008 C00B C00J 179.0(3) . . . . ?
C009 C00A C00E C00G -137.3(3) . . . . ?
C009 C00A C00E C00O 42.6(4) . . . . ?
C009 C00C C00D C00B 0.8(3) . . . . ?
C009 C00C C00D C00H -178.3(3) . . . . ?
C00A P001 C00F C00K 85.2(3) . . . . ?
C00A P001 C00F C00S -93.6(3) . . . . ?
C00A P001 C00I C00N 51.2(3) . . . . ?
C00A P001 C00I C00R -128.3(3) . . . . ?
C00A C009 C00C O006 0.5(5) . . . . ?
C00A C009 C00C C00D -179.2(2) . . . . ?
C00A C00E C00G C00P 2.4(5) . . . . ?
C00A C00E C00G C00Q -178.4(3) . . . . ?
C00A C00E C00O C00V 177.9(3) . . . . ?
C00B C008 C009 C00A 178.8(3) . . . . ?
C00B C008 C009 C00C 1.1(3) . . . . ?
C00B C00D C00H C00M 1.3(5) . . . . ?
C00B C00J C00L C00M 0.9(5) . . . . ?
C00C C009 C00A P001 -147.5(2) . . . . ?
C00C C009 C00A C00E 86.4(3) . . . . ?
C00C C00D C00H C00M -179.8(3) . . . . ?
C00D C00B C00J C00L -0.5(5) . . . . ?
C00D C00H C00M C00L -0.9(5) . . . . ?
C00E C00G C00P C00X 176.5(3) . . . . ?
C00E C00G C00Q C00U 0.2(5) . . . . ?
C00E C00G C00Q C010 -177.3(3) . . . . ?
C00E C00O C00V C00U 0.7(6) . . . . ?
C00F P001 C00A C009 -179.2(2) . . . . ?
C00F P001 C00A C00E -51.2(3) . . . . ?
C00F P001 C00I C00N -64.8(3) . . . . ?
C00F P001 C00I C00R 115.6(3) . . . . ?
C00F C00K C00W C00Z 0.5(5) . . . . ?
C00F C00S C012 C00Z 2.0(6) . . . . ?
C00G C00E C00O C00V -2.1(5) . . . . ?
C00G C00P C00X C013 1.9(6) . . . . ?
C00G C00Q C00U C00V -1.6(5) . . . . ?
C00G C00Q C010 C013 -0.4(5) . . . . ?
C00I P001 C00A C009 64.0(2) . . . . ?
C00I P001 C00A C00E -168.0(2) . . . . ?
C00I P001 C00F C00K -160.2(3) . . . . ?
C00I P001 C00F C00S 21.0(3) . . . . ?
C00I C00N C00T C00Y 1.7(5) . . . . ?
C00I C00R C011 C00Y 0.7(6) . . . . ?
C00J C00B C00D C00C -179.8(3) . . . . ?
C00J C00B C00D C00H -0.6(5) . . . . ?
C00J C00L C00M C00H -0.2(5) . . . . ?
C00K C00F C00S C012 -1.2(5) . . . . ?
C00K C00W C00Z C012 0.3(6) . . . . ?
C00N C00I C00R C011 1.2(5) . . . . ?
C00N C00T C00Y C011 0.2(5) . . . . ?
C00O C00E C00G C00P -177.5(3) . . . . ?
C00O C00E C00G C00Q 1.6(5) . . . . ?
C00P C00G C00Q C00U 179.4(3) . . . . ?
C00P C00G C00Q C010 2.0(5) . . . . ?
C00P C00X C013 C010 -0.3(6) . . . . ?
C00Q C00G C00P C00X -2.7(5) . . . . ?
C00Q C00U C00V C00O 1.2(6) . . . . ?
C00Q C010 C013 C00X -0.4(6) . . . . ?
C00R C00I C00N C00T -2.4(5) . . . . ?
C00S C00F C00K C00W -0.1(5) . . . . ?
C00T C00Y C011 C00R -1.4(6) . . . . ?
C00U C00Q C010 C013 -177.9(4) . . . . ?
C00W C00Z C012 C00S -1.5(6) . . . . ?
C010 C00Q C00U C00V 175.8(4) . . . . ?
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 0.000 0.500 0.500 263.5 104.7 '2 CHCl3'
2 0.500 0.000 1.000 263.5 104.7 '2 CHCl3'
