#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:16:12 +0100 (Sun 04 de Feb de 2024) $
#$Revision: 289563 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/78/7247829.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_7247829
loop_
_publ_author_name
'Huang, Mingqing'
'Huang, Haiyang'
'You, Mengyao'
'Zhang, Xinxin'
'Sun, Longgen'
'Chen, Chao'
'Mei, Zhichao'
'Yang, Ruchun'
'Xiao, Qiang'
_publ_section_title
;
 Direct air-induced arylphosphinoyl radicals for the synthesis of
 benzo[b]phosphole oxides
;
_journal_issue                   1
_journal_name_full               'Green Chemistry'
_journal_page_first              295
_journal_page_last               299
_journal_paper_doi               10.1039/D3GC03947A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C28 H25 O P, 1[HCCl3]'
_chemical_formula_sum            'C28 H25 O P'
_chemical_formula_weight         408.45
_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             2023-10-10
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-10-12 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.577(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.961(2)
_cell_length_b                   9.9168(16)
_cell_length_c                   21.452(3)
_cell_measurement_reflns_used    2409
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.235
_cell_measurement_theta_min      2.280
_cell_volume                     2846.6(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Smart APEX-II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.1130
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16736
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         2.556
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0341 after correction.
The Ratio of minimum to maximum transmission is 0.9032.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6460
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0555
_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)+(0.0666P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2888
_reflns_number_total             6460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc03947a3.cif
_cod_data_source_block           221119huanghy2_0m
_cod_depositor_comments
'Adding full bibliography for 7247828--7247829.cif.'
_cod_original_cell_volume        2846.6(8)
_cod_database_code               7247829
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.997
_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. Rigid bond restraints
 C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C13(H13), C12(H12), C15(H15), C3(H3), C5(H5), C2(H2), C22(H22),
 C9(H9), C28(H28), C18(H18), C10(H10), C19(H19), C20(H20), C27(H27), C24(H24),
 C21(H21), C26(H26), C25(H25)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
P1 P 0.53464(4) 0.37313(6) 0.72827(3) 0.0531(2) Uani 1 1 d . . . . .
O1 O 0.57362(12) 0.37006(18) 0.67079(9) 0.0733(5) Uani 1 1 d . . . . .
C1 C 0.36662(14) 0.4758(2) 0.76216(10) 0.0408(5) Uani 1 1 d . . . . .
C8 C 0.26651(16) 0.5169(2) 0.61049(11) 0.0471(6) Uani 1 1 d . . . . .
C16 C 0.40763(15) 0.4370(2) 0.70771(11) 0.0438(5) Uani 1 1 d . . . . .
C6 C 0.33092(15) 0.3811(2) 0.79762(11) 0.0471(6) Uani 1 1 d . . . . .
H6 H 0.3307 0.2902 0.7869 0.057 Uiso 1 1 calc R U . . .
C13 C 0.18762(16) 0.5359(2) 0.63738(11) 0.0496(6) Uani 1 1 d . . . . .
H13 H 0.1944 0.5075 0.6797 0.059 Uiso 1 1 calc R U . . .
C4 C 0.29481(17) 0.5539(3) 0.86730(11) 0.0540(6) Uani 1 1 d . U . . .
C17 C 0.53624(16) 0.2069(2) 0.76237(12) 0.0511(6) Uani 1 1 d . . . . .
C12 C 0.10001(17) 0.5958(2) 0.60248(12) 0.0566(6) Uani 1 1 d . . . . .
H12 H 0.0489 0.6068 0.6219 0.068 Uiso 1 1 calc R U . . .
C11 C 0.08519(19) 0.6405(2) 0.53914(13) 0.0622(7) Uani 1 1 d . . . . .
C15 C 0.36374(17) 0.4582(2) 0.64423(12) 0.0501(6) Uani 1 1 d . . . . .
H15 H 0.4014 0.4311 0.6170 0.060 Uiso 1 1 calc R U . . .
C3 C 0.33103(17) 0.6487(2) 0.83173(12) 0.0584(6) Uani 1 1 d . U . . .
H3 H 0.3318 0.7394 0.8429 0.070 Uiso 1 1 calc R U . . .
C23 C 0.60838(16) 0.4787(2) 0.79174(13) 0.0552(7) Uani 1 1 d . . . . .
C5 C 0.29543(16) 0.4212(3) 0.84904(12) 0.0554(6) Uani 1 1 d . . . . .
H5 H 0.2713 0.3560 0.8718 0.066 Uiso 1 1 calc R U . . .
C2 C 0.36593(16) 0.6103(2) 0.78015(12) 0.0523(6) Uani 1 1 d . . . . .
H2 H 0.3894 0.6758 0.7571 0.063 Uiso 1 1 calc R U . . .
C22 C 0.46012(18) 0.1154(3) 0.73578(13) 0.0604(7) Uani 1 1 d . . . . .
H22 H 0.4028 0.1451 0.7048 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2501(2) 0.5564(3) 0.54587(12) 0.0688(8) Uani 1 1 d . . . . .
H9 H 0.2994 0.5414 0.5253 0.083 Uiso 1 1 calc R U . . .
C28 C 0.59654(19) 0.4851(3) 0.85386(14) 0.0671(7) Uani 1 1 d . . . . .
H28 H 0.5485 0.4316 0.8642 0.081 Uiso 1 1 calc R U . . .
C18 C 0.62008(17) 0.1582(3) 0.80908(13) 0.0662(7) Uani 1 1 d . . . . .
H18 H 0.6721 0.2167 0.8286 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1614(2) 0.6175(3) 0.51198(13) 0.0771(8) Uani 1 1 d . . . . .
H10 H 0.1533 0.6439 0.4692 0.092 Uiso 1 1 calc R U . . .
C19 C 0.6268(2) 0.0235(3) 0.82675(15) 0.0782(8) Uani 1 1 d . . . . .
H19 H 0.6837 -0.0075 0.8576 0.094 Uiso 1 1 calc R U . . .
C20 C 0.5516(2) -0.0638(3) 0.79968(15) 0.0779(9) Uani 1 1 d . . . . .
H20 H 0.5568 -0.1541 0.8119 0.093 Uiso 1 1 calc R U . . .
C7 C 0.2559(2) 0.5971(3) 0.92333(13) 0.0859(9) Uani 1 1 d . . . . .
H7A H 0.3112 0.6114 0.9614 0.129 Uiso 1 1 calc R U . . .
H7B H 0.2133 0.5279 0.9320 0.129 Uiso 1 1 calc R U . . .
H7C H 0.2187 0.6793 0.9122 0.129 Uiso 1 1 calc R U . . .
C27 C 0.6553(2) 0.5702(3) 0.90060(15) 0.0832(9) Uani 1 1 d . . . . .
H27 H 0.6460 0.5746 0.9418 0.100 Uiso 1 1 calc R U . . .
C24 C 0.6817(2) 0.5588(3) 0.77839(16) 0.0763(8) Uani 1 1 d . . . . .
H24 H 0.6913 0.5559 0.7372 0.092 Uiso 1 1 calc R U . . .
C14 C -0.0100(2) 0.7123(3) 0.50340(14) 0.0917(10) Uani 1 1 d . . . . .
H14A H -0.0646 0.6776 0.5175 0.138 Uiso 1 1 calc R U . . .
H14B H -0.0232 0.6978 0.4575 0.138 Uiso 1 1 calc R U . . .
H14C H -0.0029 0.8072 0.5125 0.138 Uiso 1 1 calc R U . . .
C21 C 0.4675(2) -0.0172(3) 0.75402(15) 0.0732(8) Uani 1 1 d . . . . .
H21 H 0.4155 -0.0763 0.7355 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7281(2) 0.6487(3) 0.8859(2) 0.0988(11) Uani 1 1 d . . . . .
H26 H 0.7683 0.7052 0.9172 0.119 Uiso 1 1 calc R U . . .
C25 C 0.7403(2) 0.6423(3) 0.8249(2) 0.1026(12) Uani 1 1 d . . . . .
H25 H 0.7889 0.6952 0.8148 0.123 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'
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
O1 P1 C16 111.71(10) . . ?
O1 P1 C17 110.72(10) . . ?
O1 P1 C23 112.10(11) . . ?
C17 P1 C16 108.43(10) . . ?
C23 P1 C16 106.89(11) . . ?
C23 P1 C17 106.76(11) . . ?
C6 C1 C16 122.23(19) . . ?
C6 C1 C2 117.7(2) . . ?
C2 C1 C16 120.01(19) . . ?
C13 C8 C15 125.4(2) . . ?
C13 C8 C9 116.6(2) . . ?
C9 C8 C15 118.0(2) . . ?
C1 C16 P1 117.83(16) . . ?
C15 C16 P1 115.67(17) . . ?
C15 C16 C1 126.1(2) . . ?
C1 C6 H6 119.8 . . ?
C1 C6 C5 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C3 C4 C7 120.8(2) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C7 122.0(2) . . ?
C22 C17 P1 120.76(18) . . ?
C22 C17 C18 117.1(2) . . ?
C18 C17 P1 121.35(19) . . ?
C13 C12 H12 118.9 . . ?
C13 C12 C11 122.2(2) . . ?
C11 C12 H12 118.9 . . ?
C12 C11 C14 120.8(3) . . ?
C10 C11 C12 116.5(2) . . ?
C10 C11 C14 122.7(3) . . ?
C8 C15 H15 114.5 . . ?
C16 C15 C8 130.9(2) . . ?
C16 C15 H15 114.5 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C28 C23 P1 123.75(18) . . ?
C24 C23 P1 118.4(2) . . ?
C24 C23 C28 117.9(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 H5 118.9 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.6(2) . . ?
C21 C22 H22 119.2 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.9(3) . . ?
C27 C28 H28 119.6 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C11 C10 C9 122.4(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
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
P1 O1 1.4832(17) . ?
P1 C16 1.815(2) . ?
P1 C17 1.801(2) . ?
P1 C23 1.792(3) . ?
C1 C16 1.490(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.390(3) . ?
C8 C13 1.394(3) . ?
C8 C15 1.464(3) . ?
C8 C9 1.395(3) . ?
C16 C15 1.341(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.390(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.374(3) . ?
C4 C3 1.394(3) . ?
C4 C5 1.374(3) . ?
C4 C7 1.515(3) . ?
C17 C22 1.390(3) . ?
C17 C18 1.392(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.387(3) . ?
C11 C10 1.370(4) . ?
C11 C14 1.510(3) . ?
C15 H15 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.384(3) . ?
C23 C28 1.390(3) . ?
C23 C24 1.389(3) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.368(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.357(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 H21 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.369(4) . ?
C25 H25 0.9300 . ?
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
P1 C16 C15 C8 -175.16(19) . . . . ?
P1 C17 C22 C21 169.5(2) . . . . ?
P1 C17 C18 C19 -169.0(2) . . . . ?
P1 C23 C28 C27 -179.2(2) . . . . ?
P1 C23 C24 C25 179.7(2) . . . . ?
O1 P1 C16 C1 -166.24(15) . . . . ?
O1 P1 C16 C15 6.8(2) . . . . ?
O1 P1 C17 C22 -81.7(2) . . . . ?
O1 P1 C17 C18 88.2(2) . . . . ?
O1 P1 C23 C28 -170.96(19) . . . . ?
O1 P1 C23 C24 9.0(2) . . . . ?
C1 C16 C15 C8 -2.8(4) . . . . ?
C1 C6 C5 C4 -0.6(3) . . . . ?
C8 C13 C12 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C16 P1 C17 C22 41.2(2) . . . . ?
C16 P1 C17 C18 -148.94(19) . . . . ?
C16 P1 C23 C28 66.3(2) . . . . ?
C16 P1 C23 C24 -113.7(2) . . . . ?
C16 C1 C6 C5 178.49(19) . . . . ?
C16 C1 C2 C3 -178.1(2) . . . . ?
C6 C1 C16 P1 -79.3(2) . . . . ?
C6 C1 C16 C15 108.5(3) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C13 C8 C15 C16 -15.9(4) . . . . ?
C13 C8 C9 C10 3.2(4) . . . . ?
C13 C12 C11 C10 2.3(4) . . . . ?
C13 C12 C11 C14 -176.9(2) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C17 P1 C16 C1 71.48(18) . . . . ?
C17 P1 C16 C15 -115.52(19) . . . . ?
C17 P1 C23 C28 -49.6(2) . . . . ?
C17 P1 C23 C24 130.40(19) . . . . ?
C17 C22 C21 C20 0.0(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C12 C11 C10 C9 -1.7(4) . . . . ?
C15 C8 C13 C12 177.9(2) . . . . ?
C15 C8 C9 C10 -177.4(2) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C23 P1 C16 C1 -43.27(19) . . . . ?
C23 P1 C16 C15 129.73(19) . . . . ?
C23 P1 C17 C22 156.07(18) . . . . ?
C23 P1 C17 C18 -34.1(2) . . . . ?
C23 C28 C27 C26 -1.0(4) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
C2 C1 C16 P1 98.8(2) . . . . ?
C2 C1 C16 C15 -73.3(3) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C22 C17 C18 C19 1.2(4) . . . . ?
C9 C8 C13 C12 -2.7(3) . . . . ?
C9 C8 C15 C16 164.8(2) . . . . ?
C28 C23 C24 C25 -0.4(4) . . . . ?
C28 C27 C26 C25 0.8(5) . . . . ?
C18 C17 C22 C21 -0.8(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C7 C4 C3 C2 -179.5(2) . . . . ?
C7 C4 C5 C6 179.9(2) . . . . ?
C27 C26 C25 C24 -0.3(5) . . . . ?
C24 C23 C28 C27 0.8(4) . . . . ?
C14 C11 C10 C9 177.4(3) . . . . ?
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 -0.591 0.000 403.8 128.3 '2.2 HCCl3'
2 0.500 -0.552 0.500 403.8 128.3 '2.2 HCCl3'
