#------------------------------------------------------------------------------
#$Date: 2023-08-01 00:56:24 +0300 (Tue, 01 Aug 2023) $
#$Revision: 285395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131949.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_7131949
loop_
_publ_author_name
'Cui, Jie'
'Wang, Tongdao'
_publ_section_title
;
 B(C6F5)3-mediated direct intramolecular C7-alkenylation of
 N-propargylindoles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02599C
_journal_year                    2023
_chemical_formula_moiety         'C36 H15 B F15 N, 0.66[C6H14]'
_chemical_formula_sum            'C39.96 H24.24 B F15 N'
_chemical_formula_weight         814.205
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-06-18
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.04.26 svn.r751481ca for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2023-07-09 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                84.392(7)
_cell_angle_beta                 82.602(6)
_cell_angle_gamma                67.882(6)
_cell_formula_units_Z            2
_cell_length_a                   11.025(2)
_cell_length_b                   12.418(3)
_cell_length_c                   13.411(3)
_cell_measurement_reflns_used    5968
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      2.28
_cell_volume                     1684.4(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.40
_diffrn_measured_fraction_theta_full 0.9741
_diffrn_measured_fraction_theta_max 0.9741
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.9741
_diffrn_reflns_Laue_measured_fraction_max 0.9741
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43304
_diffrn_reflns_point_group_measured_fraction_full 0.9741
_diffrn_reflns_point_group_measured_fraction_max 0.9741
_diffrn_reflns_theta_full        25.0225
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1251 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.9530. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             822.830
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.4470
_refine_diff_density_min         -0.4478
_refine_diff_density_rms         0.0708
_refine_ls_d_res_high            0.8402
_refine_ls_d_res_low             9.5598
_refine_ls_extinction_coef       0.0075(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0365
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0365
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+0.3395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3438
_reflns_number_total             5800
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc02599c2.cif
_cod_data_source_block           1234
_cod_original_cell_volume        1684.5(7)
_cod_original_formula_sum        'C39.96 H24.24 B1 F15 N1'
_cod_database_code               7131949
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed X: C9(0.77279) C26(0.8468)
 Fixed Y: C9(0.54787) C26(0.28454)
 Fixed Z: C9(0.6976) C26(0.78057)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C22(H22), C26(H26), C23(H23), C25(H25), C24(H24)
3.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 67 electrons were 
found in a volume of 246Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.66[C6H14] per Formula Unit 
which account for 66 electrons per unit cell.
;
_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
F102 F 0.52891(14) 0.54536(12) 0.62386(11) 0.0549(4) Uani 1.000000 .
F126 F 0.58273(15) 0.73174(14) 0.47977(11) 0.0640(5) Uani 1.000000 .
F106 F 0.43522(16) 0.72644(15) 0.93515(12) 0.0684(5) Uani 1.000000 .
F112 F 0.70279(16) 0.68263(16) 0.88422(13) 0.0717(5) Uani 1.000000 .
F103 F 0.42987(17) 0.39136(14) 0.70862(14) 0.0749(5) Uani 1.000000 .
F125 F 0.38555(18) 0.82243(16) 0.36630(13) 0.0814(5) Uani 1.000000 .
F105 F 0.33582(18) 0.57230(17) 1.01534(13) 0.0819(5) Uani 1.000000 .
F122 F 0.28374(16) 0.86980(16) 0.76633(13) 0.0818(6) Uani 1.000000 .
F124 F 0.13678(17) 0.93428(16) 0.44721(15) 0.0846(6) Uani 1.000000 .
F116 F 0.4301(2) 1.00955(15) 0.70004(16) 0.0919(6) Uani 1.000000 .
F104 F 0.33467(19) 0.39929(16) 0.90522(15) 0.0892(6) Uani 1.000000 .
N1 N 0.91851(19) 0.49021(17) 0.67881(15) 0.0424(5) Uani 1.000000 .
F113 F 0.7437(2) 0.8250(2) 1.00086(18) 0.1112(8) Uani 1.000000 .
F123 F 0.08881(18) 0.9584(2) 0.64910(17) 0.1125(8) Uani 1.000000 .
F115 F 0.4707(3) 1.14751(17) 0.81759(18) 0.1317(10) Uani 1.000000 .
C10 C 0.7108(2) 0.6730(2) 0.66575(18) 0.0419(6) Uani 1.000000 .
C8 C 0.9866(2) 0.5549(2) 0.62053(19) 0.0438(6) Uani 1.000000 .
F114 F 0.6346(3) 1.0589(2) 0.96629(18) 0.1333(11) Uani 1.000000 .
C9 C 0.772790 0.547870 0.697600 0.0444(6) Uani 1.000000 .
C101 C 0.4956(2) 0.6427(2) 0.77534(19) 0.0435(6) Uani 1.000000 .
C102 C 0.4853(2) 0.5551(2) 0.72366(19) 0.0448(6) Uani 1.000000 .
C7 C 0.9251(3) 0.6686(2) 0.58365(19) 0.0462(6) Uani 1.000000 .
C121 C 0.4454(2) 0.7979(2) 0.6307(2) 0.0473(7) Uani 1.000000 .
C11 C 0.7829(2) 0.7287(2) 0.60982(19) 0.0462(6) Uani 1.000000 .
C1 C 1.0005(2) 0.3861(2) 0.70649(19) 0.0458(6) Uani 1.000000 .
C3 C 1.1192(3) 0.4893(2) 0.6097(2) 0.0504(7) Uani 1.000000 .
C126 C 0.4622(3) 0.7890(2) 0.5272(2) 0.0496(7) Uani 1.000000 .
C106 C 0.4413(3) 0.6435(2) 0.8742(2) 0.0499(7) Uani 1.000000 .
C2 C 1.1387(2) 0.3751(2) 0.6667(2) 0.0528(7) Uani 1.000000 .
H2a H 1.1928(2) 0.3637(2) 0.7212(2) 0.0633(8) Uiso 1.000000 R
H2b H 1.1792(2) 0.3108(2) 0.6227(2) 0.0633(8) Uiso 1.000000 R
C21 C 0.9687(3) 0.2937(2) 0.7647(2) 0.0503(7) Uani 1.000000 .
C103 C 0.4340(3) 0.4738(2) 0.7649(2) 0.0535(7) Uani 1.000000 .
C125 C 0.3613(3) 0.8345(2) 0.4659(2) 0.0546(7) Uani 1.000000 .
C111 C 0.5628(3) 0.8364(2) 0.7864(2) 0.0520(7) Uani 1.000000 .
C6 C 1.0124(3) 0.7145(2) 0.5281(2) 0.0575(7) Uani 1.000000 .
H6 H 0.9801(3) 0.7901(2) 0.5000(2) 0.0690(9) Uiso 1.000000 R
C112 C 0.6424(3) 0.7984(3) 0.8639(2) 0.0604(8) Uani 1.000000 .
C105 C 0.3862(3) 0.5644(3) 0.9181(2) 0.0562(7) Uani 1.000000 .
C124 C 0.2357(3) 0.8912(2) 0.5070(3) 0.0610(8) Uani 1.000000 .
C5 C 1.1468(3) 0.6496(3) 0.5141(2) 0.0627(8) Uani 1.000000 .
H5 H 1.2011(3) 0.6833(3) 0.4757(2) 0.0752(10) Uiso 1.000000 R
C12 C 0.7268(3) 0.8545(2) 0.5743(2) 0.0579(8) Uani 1.000000 .
H12a H 0.6327(3) 0.8832(5) 0.5876(12) 0.0868(11) Uiso 1.000000 GR
H12b H 0.7613(14) 0.8988(3) 0.6093(10) 0.0868(11) Uiso 1.000000 GR
H12c H 0.7504(15) 0.8621(3) 0.5033(3) 0.0868(11) Uiso 1.000000 GR
C4 C 1.2028(3) 0.5377(3) 0.5545(2) 0.0598(8) Uani 1.000000 .
H4 H 1.2930(3) 0.4965(3) 0.5451(2) 0.0717(9) Uiso 1.000000 R
C116 C 0.5077(3) 0.9559(3) 0.7741(3) 0.0695(9) Uani 1.000000 .
C104 C 0.3850(3) 0.4782(3) 0.8634(2) 0.0592(8) Uani 1.000000 .
C122 C 0.3149(3) 0.8558(2) 0.6663(2) 0.0587(8) Uani 1.000000 .
C123 C 0.2118(3) 0.9028(3) 0.6080(3) 0.0677(9) Uani 1.000000 .
C113 C 0.6667(4) 0.8696(4) 0.9253(3) 0.0784(10) Uani 1.000000 .
C22 C 1.0713(3) 0.2019(3) 0.8059(3) 0.0745(9) Uani 1.000000 .
H22 H 1.1560(3) 0.2028(3) 0.7964(3) 0.0894(11) Uiso 1.000000 R
C115 C 0.5297(5) 1.0321(3) 0.8339(3) 0.0876(13) Uani 1.000000 .
B1 B 0.5551(3) 0.7386(2) 0.7125(2) 0.0431(7) Uani 1.000000 .
C26 C 0.846800 0.284540 0.780570 0.0767(10) Uani 1.000000 .
H26 H 0.7766936245214182 0.34299147446979317 0.7525171595767377 0.0920(12) Uiso
1.000000 R
C114 C 0.6099(5) 0.9878(4) 0.9079(4) 0.0934(14) Uani 1.000000 .
C23 C 1.0493(4) 0.1108(3) 0.8599(3) 0.0961(12) Uani 1.000000 .
H23 H 1.1186(4) 0.0507(3) 0.8873(3) 0.1153(14) Uiso 1.000000 R
C25 C 0.8236(4) 0.1960(3) 0.8343(3) 0.0932(12) Uani 1.000000 .
H25 H 0.7389(4) 0.1950(3) 0.8443(3) 0.1119(14) Uiso 1.000000 R
C24 C 0.9250(4) 0.1076(3) 0.8738(3) 0.0954(12) Uani 1.000000 .
H24 H 0.9103(4) 0.0452(3) 0.9101(3) 0.1144(14) Uiso 1.000000 R
H9a H 0.738(2) 0.5025(19) 0.6675(17) 0.042(7) Uiso 1.000000 .
H9b H 0.755(2) 0.5307(19) 0.7637(17) 0.041(7) Uiso 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
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
C9 N1 C8 117.10(17) . . ?
C1 N1 C8 111.0(2) . . ?
C1 N1 C9 131.88(18) . . ?
C11 C10 C9 120.4(2) . . ?
B1 C10 C9 115.29(18) . . ?
B1 C10 C11 124.1(2) . . ?
C7 C8 N1 123.4(2) . . ?
C3 C8 N1 109.8(2) . . ?
C3 C8 C7 126.8(2) . . ?
C10 C9 N1 118.40(12) . . ?
C106 C101 C102 112.2(2) . . ?
B1 C101 C102 119.3(2) . . ?
B1 C101 C106 128.2(2) . . ?
C101 C102 F102 119.7(2) . . ?
C103 C102 F102 114.9(2) . . ?
C103 C102 C101 125.3(2) . . ?
C11 C7 C8 119.3(2) . . ?
C6 C7 C8 113.1(2) . . ?
C6 C7 C11 127.5(2) . . ?
C122 C121 C126 112.4(3) . . ?
B1 C121 C126 128.4(2) . . ?
B1 C121 C122 118.8(2) . . ?
C7 C11 C10 120.9(2) . . ?
C12 C11 C10 123.3(2) . . ?
C12 C11 C7 115.7(2) . . ?
C2 C1 N1 108.8(2) . . ?
C21 C1 N1 127.7(2) . . ?
C21 C1 C2 123.5(2) . . ?
C2 C3 C8 107.2(2) . . ?
C4 C3 C8 118.5(3) . . ?
C4 C3 C2 134.3(3) . . ?
C121 C126 F126 120.5(2) . . ?
C125 C126 F126 115.4(2) . . ?
C125 C126 C121 124.0(2) . . ?
C101 C106 F106 121.0(2) . . ?
C105 C106 F106 114.8(2) . . ?
C105 C106 C101 124.2(2) . . ?
C3 C2 C1 103.2(2) . . ?
C22 C21 C1 117.8(3) . . ?
C26 C21 C1 126.4(2) . . ?
C26 C21 C22 115.8(2) . . ?
C102 C103 F103 120.8(3) . . ?
C104 C103 F103 119.9(2) . . ?
C104 C103 C102 119.3(3) . . ?
C126 C125 F125 120.5(3) . . ?
C124 C125 F125 119.7(3) . . ?
C124 C125 C126 119.9(3) . . ?
C116 C111 C112 113.2(3) . . ?
B1 C111 C112 119.0(2) . . ?
B1 C111 C116 127.4(3) . . ?
C5 C6 C7 121.5(3) . . ?
C111 C112 F112 119.3(2) . . ?
C113 C112 F112 115.4(3) . . ?
C113 C112 C111 125.2(3) . . ?
C106 C105 F105 119.8(3) . . ?
C104 C105 F105 120.2(3) . . ?
C104 C105 C106 120.0(3) . . ?
C125 C124 F124 119.8(3) . . ?
C123 C124 F124 120.8(3) . . ?
C123 C124 C125 119.3(3) . . ?
C4 C5 C6 122.9(3) . . ?
C5 C4 C3 117.2(3) . . ?
C111 C116 F116 121.9(3) . . ?
C115 C116 F116 114.3(3) . . ?
C115 C116 C111 123.8(4) . . ?
C103 C104 F104 120.2(3) . . ?
C105 C104 F104 120.8(3) . . ?
C105 C104 C103 119.0(3) . . ?
C121 C122 F122 118.8(3) . . ?
C123 C122 F122 115.7(2) . . ?
C123 C122 C121 125.4(3) . . ?
C124 C123 F123 119.8(3) . . ?
C122 C123 F123 121.3(3) . . ?
C122 C123 C124 119.0(3) . . ?
C112 C113 F113 121.4(4) . . ?
C114 C113 F113 120.2(4) . . ?
C114 C113 C112 118.4(4) . . ?
C23 C22 C21 121.1(3) . . ?
C116 C115 F115 119.9(5) . . ?
C114 C115 F115 120.8(4) . . ?
C114 C115 C116 119.3(4) . . ?
C101 B1 C10 111.2(2) . . ?
C121 B1 C10 116.9(2) . . ?
C121 B1 C101 100.4(2) . . ?
C111 B1 C10 103.4(2) . . ?
C111 B1 C101 113.0(2) . . ?
C111 B1 C121 112.4(2) . . ?
C25 C26 C21 123.7(2) . . ?
C113 C114 F114 119.2(5) . . ?
C115 C114 F114 120.8(5) . . ?
C115 C114 C113 120.0(3) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C25 C26 119.4(3) . . ?
C25 C24 C23 119.8(3) . . ?
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
F102 C102 1.364(3) . ?
F126 C126 1.355(3) . ?
F106 C106 1.354(3) . ?
F112 C112 1.354(3) . ?
F103 C103 1.347(3) . ?
F125 C125 1.340(3) . ?
F105 C105 1.348(3) . ?
F122 C122 1.352(3) . ?
F124 C124 1.349(3) . ?
F116 C116 1.349(4) . ?
F104 C104 1.343(3) . ?
N1 C8 1.414(3) . ?
N1 C9 1.4907(19) . ?
N1 C1 1.319(3) . ?
F113 C113 1.346(4) . ?
F123 C123 1.341(3) . ?
F115 C115 1.341(4) . ?
C10 C9 1.487(2) . ?
C10 C11 1.353(3) . ?
C10 B1 1.665(4) . ?
C8 C7 1.389(3) . ?
C8 C3 1.376(3) . ?
F114 C114 1.356(4) . ?
C101 C102 1.391(3) . ?
C101 C106 1.382(4) . ?
C101 B1 1.676(4) . ?
C102 C103 1.374(4) . ?
C7 C11 1.472(4) . ?
C7 C6 1.397(4) . ?
C121 C126 1.386(4) . ?
C121 C122 1.388(4) . ?
C121 B1 1.650(4) . ?
C11 C12 1.501(3) . ?
C1 C2 1.507(4) . ?
C1 C21 1.451(4) . ?
C3 C2 1.499(4) . ?
C3 C4 1.382(4) . ?
C126 C125 1.380(4) . ?
C106 C105 1.387(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.379(3) . ?
C103 C104 1.359(4) . ?
C125 C124 1.365(4) . ?
C111 C112 1.378(4) . ?
C111 C116 1.378(4) . ?
C111 B1 1.673(4) . ?
C6 C5 1.392(4) . ?
C112 C113 1.381(4) . ?
C105 C104 1.361(4) . ?
C124 C123 1.358(4) . ?
C5 C4 1.378(4) . ?
C116 C115 1.403(5) . ?
C122 C123 1.372(4) . ?
C113 C114 1.371(6) . ?
C22 C23 1.366(5) . ?
C115 C114 1.350(6) . ?
C26 C25 1.343(3) . ?
C23 C24 1.374(5) . ?
C25 C24 1.360(5) . ?
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 0.000 246.5 67.2 '1.32 hexane'
