#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:36:58 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707469.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_7707469
loop_
_publ_author_name
'Pan, Yanlin'
'Cui, Jie'
'Wei, Yongliang'
'Xu, Zhaochao'
'Wang, Tongdao'
_publ_section_title
;
 B-H and O-H bonds activation via a single electron transfer of
 frustrated radical pairs.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8947
_journal_page_last               8954
_journal_paper_doi               10.1039/d1dt01169c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H22 B F10 N O2'
_chemical_formula_sum            'C22 H22 B F10 N O2'
_chemical_formula_weight         533.21
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.2010(10)
_cell_angle_beta                 95.4820(10)
_cell_angle_gamma                110.8550(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4834(2)
_cell_length_b                   11.7933(3)
_cell_length_c                   11.9729(3)
_cell_measurement_reflns_used    5359
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.079
_cell_measurement_theta_min      2.270
_cell_volume                     1210.01(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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_temperature      173
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.767
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11307
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.790
_diffrn_reflns_theta_min         1.944
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0850 before and 0.0313 after correction. The Ratio of minimum to maximum transmission is 0.9045. 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    1.463
_exptl_crystal_description       cube
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0368
_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)+(0.0580P)²+0.2933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5340
_reflns_number_total             6343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01169c2.cif
_cod_data_source_block           19apr30c_0m
_cod_depositor_comments
'Adding full bibliography for 7707468--7707473.cif.'
_cod_database_code               7707469
_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.
;
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.918
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H00N,H00O), C14(H00S,H00T), C13(H01A,H01B)
2.b Idealised Me refined as rotating group:
 C1(H00A,H00B,H00C), C16(H00D,H00F,H00G), C18(H00H,H00I,H00J), C19(H00K,H00L,
 H00M), C17(H00P,H00Q,H00R)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
F36 F 0.78832(8) 0.48816(8) 0.45005(7) 0.01971(16) Uani 1 1 d . . . . .
F32 F 0.68749(8) 0.07660(8) 0.07343(7) 0.02113(16) Uani 1 1 d . . . . .
F22 F 0.89277(8) 0.35793(8) 0.09450(7) 0.02097(16) Uani 1 1 d . . . . .
F33 F 0.80584(9) -0.00625(8) 0.21011(8) 0.02645(18) Uani 1 1 d . . . . .
F35 F 0.91118(9) 0.40402(9) 0.58596(7) 0.02797(19) Uani 1 1 d . . . . .
F26 F 0.66941(8) 0.64003(8) 0.30203(8) 0.02431(17) Uani 1 1 d . . . . .
F23 F 1.11146(8) 0.58071(10) 0.12448(8) 0.0303(2) Uani 1 1 d . . . . .
O2 O 0.55822(8) 0.23298(9) 0.05103(8) 0.01423(17) Uani 1 1 d . . . . .
O1 O 0.53711(8) 0.37432(8) 0.25199(8) 0.01325(16) Uani 1 1 d . . . . .
F34 F 0.92115(10) 0.15458(10) 0.46784(8) 0.0341(2) Uani 1 1 d . . . . .
F25 F 0.88825(10) 0.85811(9) 0.32989(10) 0.0357(2) Uani 1 1 d . . . . .
F24 F 1.11143(9) 0.83398(10) 0.23971(10) 0.0406(3) Uani 1 1 d . . . . .
N1 N 0.39244(10) 0.28231(11) 0.18519(10) 0.01342(19) Uani 1 1 d . . . . .
C31 C 0.72717(11) 0.28555(12) 0.25509(11) 0.0128(2) Uani 1 1 d . . . . .
C32 C 0.73809(12) 0.16184(12) 0.20071(11) 0.0147(2) Uani 1 1 d . . . . .
C21 C 0.76549(12) 0.48414(12) 0.19230(11) 0.0141(2) Uani 1 1 d . . . . .
C36 C 0.78980(12) 0.36361(12) 0.38610(11) 0.0148(2) Uani 1 1 d . . . . .
C22 C 0.88413(12) 0.47971(13) 0.15066(12) 0.0171(2) Uani 1 1 d . . . . .
C11 C 0.32792(12) 0.20134(12) 0.25573(11) 0.0155(2) Uani 1 1 d . . . . .
C15 C 0.31530(12) 0.35814(13) 0.15098(11) 0.0166(2) Uani 1 1 d . . . . .
C35 C 0.85435(13) 0.32303(13) 0.45897(11) 0.0188(2) Uani 1 1 d . . . . .
C26 C 0.77352(13) 0.61634(13) 0.25289(12) 0.0179(2) Uani 1 1 d . . . . .
C33 C 0.80064(13) 0.11589(13) 0.26962(12) 0.0177(2) Uani 1 1 d . . . . .
C34 C 0.85941(14) 0.19738(14) 0.40008(12) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.58852(13) 0.22785(13) -0.06315(11) 0.0185(2) Uani 1 1 d . . . . .
H00A H 0.503272 0.160892 -0.135409 0.028 Uiso 1 1 calc GR . . . .
H00B H 0.665690 0.199778 -0.075946 0.028 Uiso 1 1 calc GR . . . .
H00C H 0.617577 0.319333 -0.057174 0.028 Uiso 1 1 calc GR . . . .
C23 C 0.99932(13) 0.59381(15) 0.16494(12) 0.0216(3) Uani 1 1 d . . . . .
C16 C 0.40382(13) 0.11072(13) 0.24819(12) 0.0178(2) Uani 1 1 d . . . . .
H00D H 0.410978 0.066092 0.161228 0.027 Uiso 1 1 calc GR . . . .
H00F H 0.349786 0.039967 0.270301 0.027 Uiso 1 1 calc GR . . . .
H00G H 0.499502 0.167830 0.308187 0.027 Uiso 1 1 calc GR . . . .
C18 C 0.38071(13) 0.39881(14) 0.05667(12) 0.0206(3) Uani 1 1 d . . . . .
H00H H 0.481096 0.464684 0.098631 0.031 Uiso 1 1 calc GR . . . .
H00I H 0.329570 0.441533 0.027799 0.031 Uiso 1 1 calc GR . . . .
H00J H 0.373411 0.316302 -0.016942 0.031 Uiso 1 1 calc GR . . . .
C19 C 0.33325(14) 0.48707(14) 0.26946(13) 0.0214(3) Uani 1 1 d . . . . .
H00K H 0.270206 0.459905 0.318429 0.032 Uiso 1 1 calc GR . . . .
H00L H 0.308784 0.547095 0.243321 0.032 Uiso 1 1 calc GR . . . .
H00M H 0.432252 0.536869 0.322595 0.032 Uiso 1 1 calc GR . . . .
C12 C 0.16986(13) 0.10940(14) 0.18278(13) 0.0226(3) Uani 1 1 d . . . . .
H00N H 0.161988 0.035177 0.099789 0.027 Uiso 1 1 calc R . . . .
H00O H 0.123718 0.065095 0.231938 0.027 Uiso 1 1 calc R . . . .
C24 C 1.00014(14) 0.72123(14) 0.22375(14) 0.0256(3) Uani 1 1 d . . . . .
C17 C 0.35081(14) 0.29872(14) 0.39527(12) 0.0210(3) Uani 1 1 d . . . . .
H00P H 0.449144 0.370619 0.431866 0.031 Uiso 1 1 calc GR . . . .
H00Q H 0.332710 0.246563 0.442677 0.031 Uiso 1 1 calc GR . . . .
H00R H 0.285290 0.341624 0.400999 0.031 Uiso 1 1 calc GR . . . .
C14 C 0.15876(13) 0.25440(15) 0.08276(13) 0.0221(3) Uani 1 1 d . . . . .
H00S H 0.105083 0.302814 0.066417 0.027 Uiso 1 1 calc R . . . .
H00T H 0.152478 0.182282 -0.000896 0.027 Uiso 1 1 calc R . . . .
C25 C 0.88704(14) 0.73372(13) 0.26907(13) 0.0236(3) Uani 1 1 d . . . . .
C13 C 0.08932(13) 0.18550(15) 0.15815(14) 0.0252(3) Uani 1 1 d . . . . .
H01A H -0.011064 0.119623 0.109489 0.030 Uiso 1 1 calc R . . . .
H01B H 0.090595 0.256085 0.240381 0.030 Uiso 1 1 calc R . . . .
B1 B 0.64316(13) 0.33981(13) 0.17851(12) 0.0124(2) Uani 1 1 d . . . . .
H1 H 0.3964(16) 0.2224(17) 0.1097(16) 0.017(4) Uiso 1 1 d . . . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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 O2 B1 125.70(9) . . ?
N1 O1 B1 114.24(8) . . ?
O1 N1 C11 109.84(8) . . ?
O1 N1 C15 109.96(8) . . ?
O1 N1 H1 103.5(10) . . ?
C11 N1 H1 108.4(10) . . ?
C15 N1 C11 118.67(9) . . ?
C15 N1 H1 105.3(10) . . ?
C32 C31 C36 113.86(10) . . ?
C32 C31 B1 125.75(10) . . ?
C36 C31 B1 120.35(10) . . ?
F32 C32 C31 121.13(10) . . ?
F32 C32 C33 114.94(11) . . ?
C31 C32 C33 123.93(11) . . ?
C22 C21 B1 118.09(10) . . ?
C26 C21 C22 113.60(11) . . ?
C26 C21 B1 127.98(10) . . ?
F36 C36 C31 119.43(10) . . ?
F36 C36 C35 116.13(10) . . ?
C35 C36 C31 124.44(11) . . ?
F22 C22 C21 119.76(10) . . ?
F22 C22 C23 115.83(11) . . ?
C23 C22 C21 124.40(12) . . ?
C16 C11 N1 106.85(9) . . ?
C16 C11 C12 109.36(10) . . ?
C12 C11 N1 107.28(9) . . ?
C17 C11 N1 111.27(10) . . ?
C17 C11 C16 109.41(10) . . ?
C17 C11 C12 112.49(10) . . ?
C18 C15 N1 107.07(9) . . ?
C18 C15 C19 109.90(11) . . ?
C18 C15 C14 108.42(10) . . ?
C19 C15 N1 111.33(10) . . ?
C19 C15 C14 112.56(10) . . ?
C14 C15 N1 107.35(10) . . ?
F35 C35 C36 120.84(11) . . ?
F35 C35 C34 119.99(11) . . ?
C34 C35 C36 119.17(11) . . ?
F26 C26 C21 121.50(10) . . ?
F26 C26 C25 114.62(12) . . ?
C21 C26 C25 123.88(12) . . ?
F33 C33 C32 120.46(11) . . ?
F33 C33 C34 120.04(11) . . ?
C34 C33 C32 119.49(11) . . ?
F34 C34 C35 120.80(11) . . ?
F34 C34 C33 120.12(12) . . ?
C35 C34 C33 119.08(11) . . ?
O2 C1 H00A 109.5 . . ?
O2 C1 H00B 109.5 . . ?
O2 C1 H00C 109.5 . . ?
H00A C1 H00B 109.5 . . ?
H00A C1 H00C 109.5 . . ?
H00B C1 H00C 109.5 . . ?
F23 C23 C22 120.52(13) . . ?
F23 C23 C24 120.15(11) . . ?
C24 C23 C22 119.31(12) . . ?
C11 C16 H00D 109.5 . . ?
C11 C16 H00F 109.5 . . ?
C11 C16 H00G 109.5 . . ?
H00D C16 H00F 109.5 . . ?
H00D C16 H00G 109.5 . . ?
H00F C16 H00G 109.5 . . ?
C15 C18 H00H 109.5 . . ?
C15 C18 H00I 109.5 . . ?
C15 C18 H00J 109.5 . . ?
H00H C18 H00I 109.5 . . ?
H00H C18 H00J 109.5 . . ?
H00I C18 H00J 109.5 . . ?
C15 C19 H00K 109.5 . . ?
C15 C19 H00L 109.5 . . ?
C15 C19 H00M 109.5 . . ?
H00K C19 H00L 109.5 . . ?
H00K C19 H00M 109.5 . . ?
H00L C19 H00M 109.5 . . ?
C11 C12 H00N 108.7 . . ?
C11 C12 H00O 108.7 . . ?
H00N C12 H00O 107.6 . . ?
C13 C12 C11 114.30(11) . . ?
C13 C12 H00N 108.7 . . ?
C13 C12 H00O 108.7 . . ?
F24 C24 C23 120.46(13) . . ?
F24 C24 C25 120.06(13) . . ?
C23 C24 C25 119.47(11) . . ?
C11 C17 H00P 109.5 . . ?
C11 C17 H00Q 109.5 . . ?
C11 C17 H00R 109.5 . . ?
H00P C17 H00Q 109.5 . . ?
H00P C17 H00R 109.5 . . ?
H00Q C17 H00R 109.5 . . ?
C15 C14 H00S 108.9 . . ?
C15 C14 H00T 108.9 . . ?
H00S C14 H00T 107.7 . . ?
C13 C14 C15 113.38(10) . . ?
C13 C14 H00S 108.9 . . ?
C13 C14 H00T 108.9 . . ?
F25 C25 C26 120.56(13) . . ?
F25 C25 C24 120.10(12) . . ?
C24 C25 C26 119.32(13) . . ?
C12 C13 H01A 109.8 . . ?
C12 C13 H01B 109.8 . . ?
C14 C13 C12 109.46(10) . . ?
C14 C13 H01A 109.8 . . ?
C14 C13 H01B 109.8 . . ?
H01A C13 H01B 108.2 . . ?
O2 B1 O1 105.99(9) . . ?
O2 B1 C31 112.27(10) . . ?
O2 B1 C21 116.71(9) . . ?
O1 B1 C31 106.12(8) . . ?
O1 B1 C21 108.94(9) . . ?
C21 B1 C31 106.32(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
F36 C36 1.3566(14) . ?
F32 C32 1.3507(13) . ?
F22 C22 1.3548(15) . ?
F33 C33 1.3444(14) . ?
F35 C35 1.3454(14) . ?
F26 C26 1.3492(15) . ?
F23 C23 1.3481(16) . ?
O2 C1 1.4150(14) . ?
O2 B1 1.4404(15) . ?
O1 N1 1.4149(12) . ?
O1 B1 1.5464(14) . ?
F34 C34 1.3416(14) . ?
F25 C25 1.3384(17) . ?
F24 C24 1.3455(14) . ?
N1 C11 1.5471(15) . ?
N1 C15 1.5406(15) . ?
N1 H1 0.907(17) . ?
C31 C32 1.3857(16) . ?
C31 C36 1.3885(16) . ?
C31 B1 1.6595(17) . ?
C32 C33 1.3858(16) . ?
C21 C22 1.3934(17) . ?
C21 C26 1.3898(18) . ?
C21 B1 1.6565(17) . ?
C36 C35 1.3815(17) . ?
C22 C23 1.3832(17) . ?
C11 C16 1.5244(17) . ?
C11 C12 1.5336(17) . ?
C11 C17 1.5237(17) . ?
C15 C18 1.5274(17) . ?
C15 C19 1.5286(18) . ?
C15 C14 1.5337(17) . ?
C35 C34 1.3792(19) . ?
C26 C25 1.3904(17) . ?
C33 C34 1.3808(18) . ?
C1 H00A 0.9800 . ?
C1 H00B 0.9800 . ?
C1 H00C 0.9800 . ?
C23 C24 1.370(2) . ?
C16 H00D 0.9800 . ?
C16 H00F 0.9800 . ?
C16 H00G 0.9800 . ?
C18 H00H 0.9800 . ?
C18 H00I 0.9800 . ?
C18 H00J 0.9800 . ?
C19 H00K 0.9800 . ?
C19 H00L 0.9800 . ?
C19 H00M 0.9800 . ?
C12 H00N 0.9900 . ?
C12 H00O 0.9900 . ?
C12 C13 1.521(2) . ?
C24 C25 1.380(2) . ?
C17 H00P 0.9800 . ?
C17 H00Q 0.9800 . ?
C17 H00R 0.9800 . ?
C14 H00S 0.9900 . ?
C14 H00T 0.9900 . ?
C14 C13 1.5201(19) . ?
C13 H01A 0.9900 . ?
C13 H01B 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
F36 C36 C35 F35 0.25(17) . . . . ?
F36 C36 C35 C34 179.89(11) . . . . ?
F32 C32 C33 F33 -1.05(16) . . . . ?
F32 C32 C33 C34 178.14(11) . . . . ?
F22 C22 C23 F23 -0.08(16) . . . . ?
F22 C22 C23 C24 -178.39(11) . . . . ?
F33 C33 C34 F34 -0.35(18) . . . . ?
F33 C33 C34 C35 179.25(11) . . . . ?
F35 C35 C34 F34 -0.31(19) . . . . ?
F35 C35 C34 C33 -179.91(11) . . . . ?
F26 C26 C25 F25 0.36(17) . . . . ?
F26 C26 C25 C24 179.19(11) . . . . ?
F23 C23 C24 F24 1.16(18) . . . . ?
F23 C23 C24 C25 -177.50(11) . . . . ?
O1 N1 C11 C16 -65.68(11) . . . . ?
O1 N1 C11 C12 177.13(9) . . . . ?
O1 N1 C11 C17 53.70(12) . . . . ?
O1 N1 C15 C18 65.48(12) . . . . ?
O1 N1 C15 C19 -54.67(12) . . . . ?
O1 N1 C15 C14 -178.28(9) . . . . ?
F24 C24 C25 F25 -0.53(19) . . . . ?
F24 C24 C25 C26 -179.37(11) . . . . ?
N1 O1 B1 O2 9.23(12) . . . . ?
N1 O1 B1 C31 -110.31(9) . . . . ?
N1 O1 B1 C21 135.58(9) . . . . ?
N1 C11 C12 C13 -51.66(14) . . . . ?
N1 C15 C14 C13 53.75(14) . . . . ?
C31 C32 C33 F33 179.27(10) . . . . ?
C31 C32 C33 C34 -1.54(18) . . . . ?
C31 C36 C35 F35 -179.17(11) . . . . ?
C31 C36 C35 C34 0.47(19) . . . . ?
C32 C31 C36 F36 178.84(9) . . . . ?
C32 C31 C36 C35 -1.76(17) . . . . ?
C32 C31 B1 O2 10.75(15) . . . . ?
C32 C31 B1 O1 126.10(11) . . . . ?
C32 C31 B1 C21 -118.00(11) . . . . ?
C32 C33 C34 F34 -179.55(11) . . . . ?
C32 C33 C34 C35 0.05(19) . . . . ?
C21 C22 C23 F23 178.41(10) . . . . ?
C21 C22 C23 C24 0.10(19) . . . . ?
C21 C26 C25 F25 -179.17(11) . . . . ?
C21 C26 C25 C24 -0.34(19) . . . . ?
C36 C31 C32 F32 -177.37(10) . . . . ?
C36 C31 C32 C33 2.29(16) . . . . ?
C36 C31 B1 O2 -166.65(10) . . . . ?
C36 C31 B1 O1 -51.30(13) . . . . ?
C36 C31 B1 C21 64.60(13) . . . . ?
C36 C35 C34 F34 -179.95(11) . . . . ?
C36 C35 C34 C33 0.45(19) . . . . ?
C22 C21 C26 F26 -178.34(10) . . . . ?
C22 C21 C26 C25 1.16(17) . . . . ?
C22 C21 B1 O2 -70.26(14) . . . . ?
C22 C21 B1 O1 169.83(9) . . . . ?
C22 C21 B1 C31 55.85(13) . . . . ?
C22 C23 C24 F24 179.48(11) . . . . ?
C22 C23 C24 C25 0.82(19) . . . . ?
C11 N1 C15 C18 -166.93(10) . . . . ?
C11 N1 C15 C19 72.93(12) . . . . ?
C11 N1 C15 C14 -50.68(13) . . . . ?
C11 C12 C13 C14 58.37(15) . . . . ?
C15 N1 C11 C16 166.67(10) . . . . ?
C15 N1 C11 C12 49.48(13) . . . . ?
C15 N1 C11 C17 -73.96(12) . . . . ?
C15 C14 C13 C12 -59.19(15) . . . . ?
C26 C21 C22 F22 177.39(10) . . . . ?
C26 C21 C22 C23 -1.04(17) . . . . ?
C26 C21 B1 O2 116.85(13) . . . . ?
C26 C21 B1 O1 -3.06(15) . . . . ?
C26 C21 B1 C31 -117.04(12) . . . . ?
C1 O2 B1 O1 135.61(10) . . . . ?
C1 O2 B1 C31 -108.96(12) . . . . ?
C1 O2 B1 C21 14.13(16) . . . . ?
C23 C24 C25 F25 178.13(11) . . . . ?
C23 C24 C25 C26 -0.71(19) . . . . ?
C16 C11 C12 C13 -167.20(10) . . . . ?
C18 C15 C14 C13 169.11(11) . . . . ?
C19 C15 C14 C13 -69.10(14) . . . . ?
C17 C11 C12 C13 71.03(14) . . . . ?
B1 O1 N1 C11 114.27(10) . . . . ?
B1 O1 N1 C15 -113.38(10) . . . . ?
B1 C31 C32 F32 5.08(17) . . . . ?
B1 C31 C32 C33 -175.26(11) . . . . ?
B1 C31 C36 F36 -3.47(16) . . . . ?
B1 C31 C36 C35 175.94(11) . . . . ?
B1 C21 C22 F22 3.50(16) . . . . ?
B1 C21 C22 C23 -174.93(11) . . . . ?
B1 C21 C26 F26 -5.18(18) . . . . ?
B1 C21 C26 C25 174.32(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 0.500 0.000 0.500 144.6 45.1 ?
