#------------------------------------------------------------------------------
#$Date: 2022-09-29 01:00:37 +0200 (Thu 29 de Sep de 2022) $
#$Revision: 278257 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/13/7711366.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_7711366
loop_
_publ_author_name
'Mi, Pinhong'
'Chen, Lixi'
'Li, Xiaoqi'
'Wang, Xia'
'Li, Guodong'
'Cheng, Liwei'
'Lu, Junhao'
'Zhang, Hailong'
'Wang, Yanlong'
'Wang, Shuao'
_publ_section_title
;
 Enhanced Xe/Kr separation via the pore size confinement effect of a
 microporous thorium-based metal-organic framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01903E
_journal_year                    2022
_chemical_formula_moiety
'C24 H12 N4 O8 Th, 0.5[C3H7NO], 0.5[C2H6O], 5.5[H2O]'
_chemical_formula_sum            'C26.5 H29.5 N4.5 O14.5 Th'
_chemical_formula_weight         875.08
_chemical_name_common            Th-BPYDC-I
_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   geom
_audit_creation_date             2022-09-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                116.395(3)
_cell_angle_beta                 98.038(4)
_cell_angle_gamma                104.109(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2224(9)
_cell_length_b                   14.7467(13)
_cell_length_c                   14.9291(16)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.869
_cell_measurement_theta_min      2.452
_cell_volume                     1690.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_number            5870
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.376
_exptl_absorpt_coefficient_mu    4.482
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.131
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       0.0118(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5870
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0757P)²+31.8599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5403
_reflns_number_total             5870
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01903e2.cif
_cod_data_source_block           thn2_1_0m
_cod_original_formula_sum        'C26.50 H29.50 N4.50 O14.50 Th'
_cod_database_code               7711366
_shelx_shelxl_version_number     2018/1
_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   0.468
_shelx_estimated_absorpt_t_min   0.347
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C16(H16), C18(H18), C21(H21), C23(H23)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 174 electrons were 
found in a volume of 752Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C3H7NO], 0.5[C2H6O] and 5.5[H2O] per Formula Unit 
which account for 176 electrons 
per unit cell.
;
_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
Th1 Th 0.74704(4) 1.01075(3) 0.99339(3) 0.0171(2) Uani 1 1 d . U . . .
O3 O 0.2915(9) 0.8903(7) 0.8368(6) 0.0316(17) Uani 1 1 d . U . . .
O4 O 0.5429(9) 0.9385(6) 0.8374(6) 0.0303(17) Uani 1 1 d . U . . .
O7 O 0.9932(9) 1.1480(7) 1.0878(6) 0.0381(19) Uani 1 1 d . U . . .
O8 O 1.2431(8) 1.1674(6) 1.1205(6) 0.0335(18) Uani 1 1 d . U . . .
O9 O 0.8778(10) 0.9577(7) 1.1005(6) 0.0358(18) Uani 1 1 d . U . . .
O10 O 1.1282(10) 0.9788(8) 1.1358(7) 0.041(2) Uani 1 1 d . U . . .
O11 O 0.2903(9) 0.8298(6) 1.0024(7) 0.0352(18) Uani 1 1 d . U . . .
O12 O 0.5303(9) 0.8901(6) 1.0009(7) 0.0325(17) Uani 1 1 d . U . . .
N5 N 0.6147(15) 0.6272(11) 1.0083(12) 0.061(3) Uani 1 1 d . U . . .
N6 N 1.1327(17) 1.0053(14) 1.4225(11) 0.070(3) Uani 1 1 d . U . . .
N7 N 0.1675(15) 0.6441(10) 0.5288(10) 0.056(3) Uani 1 1 d . U . . .
N8 N 1.3598(14) 1.4765(10) 1.3638(10) 0.056(3) Uani 1 1 d . U . . .
C00F C 0.3991(13) 0.8803(9) 0.7940(8) 0.028(2) Uani 1 1 d . U . . .
C1 C 0.3551(14) 0.7917(10) 0.6847(9) 0.035(2) Uani 1 1 d . U . . .
C2 C 0.2022(16) 0.7300(11) 0.6244(10) 0.046(3) Uani 1 1 d . U . . .
H2 H 0.121512 0.748376 0.650586 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4715(15) 0.7633(11) 0.6401(10) 0.043(3) Uani 1 1 d . U . . .
H3 H 0.575578 0.806024 0.675492 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4339(14) 0.6736(10) 0.5450(9) 0.039(3) Uani 1 1 d . U . . .
H4 H 0.512011 0.653144 0.516802 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2813(16) 0.6141(10) 0.4917(10) 0.041(3) Uani 1 1 d . U . . .
C6 C 1.2443(15) 1.5132(10) 1.3931(10) 0.040(3) Uani 1 1 d . U . . .
C7 C 1.0947(15) 1.4556(10) 1.3364(10) 0.041(3) Uani 1 1 d . U . . .
H7 H 1.016931 1.483700 1.355405 0.050 Uiso 1 1 calc R U . . .
C8 C 1.0568(16) 1.3573(11) 1.2523(11) 0.044(3) Uani 1 1 d . U . . .
H8 H 0.952895 1.317345 1.213998 0.052 Uiso 1 1 calc R U . . .
C9 C 1.1717(14) 1.3159(9) 1.2228(9) 0.032(2) Uani 1 1 d . U . . .
C10 C 1.3254(15) 1.3798(10) 1.2793(10) 0.042(3) Uani 1 1 d . U . . .
H10 H 1.405420 1.355411 1.258398 0.050 Uiso 1 1 calc R U . . .
C11 C 1.1334(12) 1.2021(9) 1.1358(9) 0.027(2) Uani 1 1 d . U . . .
C12 C 0.3241(17) 0.6415(12) 0.9909(14) 0.053(3) Uani 1 1 d . U . . .
H12 H 0.225398 0.647212 0.984730 0.064 Uiso 1 1 calc R U . . .
C13 C 0.4468(14) 0.7233(10) 1.0001(11) 0.038(2) Uani 1 1 d . U . . .
C14 C 0.5929(16) 0.7143(12) 1.0091(13) 0.049(3) Uani 1 1 d . U . . .
H14 H 0.677018 0.769068 1.015739 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4872(17) 0.5473(12) 0.9976(15) 0.055(3) Uani 1 1 d . U . . .
C16 C 0.3423(17) 0.5545(11) 0.9905(14) 0.053(3) Uani 1 1 d . U . . .
H16 H 0.258775 0.500599 0.985623 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4227(13) 0.8220(9) 1.0009(10) 0.030(2) Uani 1 1 d . U . . .
C18 C 0.8648(18) 0.9699(14) 1.2883(12) 0.054(3) Uani 1 1 d . U . . .
H18 H 0.773058 0.956964 1.242449 0.065 Uiso 1 1 calc R U . . .
C19 C 1.0062(13) 0.9693(10) 1.1559(9) 0.030(2) Uani 1 1 d . U . . .
C20 C 1.0010(16) 0.9779(12) 1.2594(10) 0.042(2) Uani 1 1 d . U . . .
C21 C 1.1324(19) 0.9950(15) 1.3301(12) 0.058(3) Uani 1 1 d . U . . .
H21 H 1.225124 0.999429 1.311754 0.069 Uiso 1 1 calc R U . . .
C22 C 0.999(2) 0.9965(16) 1.4475(12) 0.061(3) Uani 1 1 d . U . . .
C23 C 0.8641(19) 0.9809(15) 1.3841(12) 0.058(3) Uani 1 1 d . U . . .
H23 H 0.773623 0.977716 1.405123 0.069 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'
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'
Th Th -7.2400 8.8979 '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
O3 Th1 O8 139.1(3) 2_677 2_777 y
O3 Th1 O11 75.5(3) 2_677 2_677 y
O4 Th1 O3 120.6(3) . 2_677 y
O4 Th1 O8 75.5(3) . 2_777 y
O4 Th1 O10 73.5(3) . 2_777 y
O4 Th1 O11 76.5(3) . 2_677 y
O7 Th1 O3 78.4(3) . 2_677 y
O7 Th1 O4 140.1(3) . . y
O7 Th1 O8 114.6(3) . 2_777 y
O7 Th1 O9 73.9(3) . . y
O7 Th1 O10 74.0(3) . 2_777 y
O7 Th1 O11 75.3(3) . 2_677 y
O7 Th1 O12 145.6(3) . . y
O9 Th1 O3 75.1(3) . 2_677 y
O9 Th1 O4 141.6(3) . . y
O9 Th1 O8 72.2(3) . 2_777 y
O9 Th1 O10 114.1(3) . 2_777 y
O9 Th1 O11 140.9(3) . 2_677 y
O9 Th1 O12 79.5(3) . . y
O10 Th1 O3 146.3(3) 2_777 2_677 y
O10 Th1 O8 71.6(3) 2_777 2_777 y
O10 Th1 O11 79.2(3) 2_777 2_677 y
O11 Th1 O8 144.1(3) 2_677 2_777 y
O12 Th1 O3 73.9(3) . 2_677 y
O12 Th1 O4 73.1(3) . . y
O12 Th1 O8 76.4(3) . 2_777 y
O12 Th1 O10 138.3(3) . 2_777 y
O12 Th1 O11 115.9(3) . 2_677 y
C00F O3 Th1 140.5(7) . 2_677 ?
C00F O4 Th1 141.6(7) . . ?
C11 O7 Th1 166.2(8) . . ?
C11 O8 Th1 132.9(7) . 2_777 ?
C19 O9 Th1 147.7(8) . . ?
C19 O10 Th1 142.7(8) . 2_777 ?
C17 O11 Th1 117.0(7) . 2_677 ?
C17 O12 Th1 175.3(8) . . ?
C14 N5 C15 118.2(12) . . ?
C21 N6 C22 118.3(15) . . ?
C5 N7 C2 120.1(12) . . ?
C10 N8 C6 119.9(12) . . ?
O3 C00F O4 125.5(10) . . ?
O3 C00F C1 117.0(10) . . ?
O4 C00F C1 117.4(10) . . ?
C2 C1 C00F 123.6(11) . . ?
C2 C1 C3 116.9(11) . . ?
C3 C1 C00F 119.4(11) . . ?
N7 C2 C1 121.6(12) . . ?
N7 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C1 C3 H3 119.8 . . ?
C4 C3 C1 120.5(12) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(11) . . ?
C5 C4 H4 120.3 . . ?
N7 C5 C4 121.2(12) . . ?
N7 C5 C6 120.5(12) . 1_444 ?
C4 C5 C6 118.2(11) . 1_444 ?
N8 C6 C5 119.6(12) . 1_666 ?
C7 C6 N8 120.8(12) . . ?
C7 C6 C5 119.4(11) . 1_666 ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.3(12) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(13) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 118.1(11) . . ?
C8 C9 C11 121.7(11) . . ?
C10 C9 C11 120.1(10) . . ?
N8 C10 C9 120.5(11) . . ?
N8 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
O7 C11 C9 117.4(10) . . ?
O8 C11 O7 124.8(10) . . ?
O8 C11 C9 117.7(10) . . ?
C13 C12 H12 118.9 . . ?
C16 C12 H12 118.9 . . ?
C16 C12 C13 122.1(14) . . ?
C12 C13 C14 118.7(12) . . ?
C12 C13 C17 121.0(11) . . ?
C14 C13 C17 120.3(11) . . ?
N5 C14 C13 120.5(13) . . ?
N5 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N5 C15 C15 118.2(16) . 2_667 ?
C16 C15 N5 122.7(13) . . ?
C16 C15 C15 118.9(17) . 2_667 ?
C12 C16 C15 117.7(13) . . ?
C12 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
O11 C17 C13 117.0(10) . . ?
O12 C17 O11 122.9(10) . . ?
O12 C17 C13 120.1(10) . . ?
C20 C18 H18 119.9 . . ?
C23 C18 H18 119.9 . . ?
C23 C18 C20 120.3(14) . . ?
O9 C19 C20 114.6(10) . . ?
O10 C19 O9 126.8(10) . . ?
O10 C19 C20 118.5(11) . . ?
C18 C20 C19 121.4(12) . . ?
C18 C20 C21 117.0(13) . . ?
C21 C20 C19 121.5(12) . . ?
N6 C21 C20 123.0(15) . . ?
N6 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
N6 C22 C22 117.4(19) . 2_778 ?
N6 C22 C23 123.3(14) . . ?
C23 C22 C22 119.4(18) . 2_778 ?
C18 C23 H23 121.0 . . ?
C22 C23 C18 118.0(14) . . ?
C22 C23 H23 121.0 . . ?
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
Th1 O3 2.428(7) 2_677 y
Th1 O4 2.386(7) . y
Th1 O7 2.359(7) . y
Th1 O8 2.447(8) 2_777 y
Th1 O9 2.378(8) . y
Th1 O10 2.423(8) 2_777 y
Th1 O11 2.433(7) 2_677 y
Th1 O12 2.383(7) . y
O3 C00F 1.256(13) . ?
O4 C00F 1.274(14) . ?
O7 C11 1.246(13) . ?
O8 C11 1.245(13) . ?
O9 C19 1.272(14) . ?
O10 C19 1.196(14) . ?
O11 C17 1.256(14) . ?
O12 C17 1.228(14) . ?
N5 C14 1.343(19) . ?
N5 C15 1.38(2) . ?
N6 C21 1.32(2) . ?
N6 C22 1.33(2) . ?
N7 C2 1.345(17) . ?
N7 C5 1.333(17) . ?
N8 C6 1.349(17) . ?
N8 C10 1.340(17) . ?
C00F C1 1.482(15) . ?
C1 C2 1.385(18) . ?
C1 C3 1.394(17) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.362(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(18) . ?
C5 C6 1.470(17) 1_444 ?
C6 C7 1.343(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.346(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(17) . ?
C9 C10 1.384(18) . ?
C9 C11 1.507(15) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.377(18) . ?
C12 C16 1.33(2) . ?
C13 C14 1.380(18) . ?
C13 C17 1.520(15) . ?
C14 H14 0.9300 . ?
C15 C15 1.50(3) 2_667 ?
C15 C16 1.36(2) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C18 C20 1.379(19) . ?
C18 C23 1.37(2) . ?
C19 C20 1.502(16) . ?
C20 C21 1.38(2) . ?
C21 H21 0.9300 . ?
C22 C22 1.52(3) 2_778 ?
C22 C23 1.36(2) . ?
C23 H23 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
Th1 O3 C00F O4 -7(2) 2_677 . . . ?
Th1 O3 C00F C1 170.9(8) 2_677 . . . ?
Th1 O4 C00F O3 47.1(18) . . . . ?
Th1 O4 C00F C1 -131.3(10) . . . . ?
Th1 O7 C11 O8 29(4) . . . . ?
Th1 O7 C11 C9 -147(3) . . . . ?
Th1 O8 C11 O7 -3.6(19) 2_777 . . . ?
Th1 O8 C11 C9 172.8(8) 2_777 . . . ?
Th1 O9 C19 O10 -42(2) . . . . ?
Th1 O9 C19 C20 134.1(12) . . . . ?
Th1 O10 C19 O9 1(2) 2_777 . . . ?
Th1 O10 C19 C20 -174.6(10) 2_777 . . . ?
Th1 O11 C17 O12 -0.4(16) 2_677 . . . ?
Th1 O11 C17 C13 179.0(9) 2_677 . . . ?
O3 C00F C1 C2 8.8(19) . . . . ?
O3 C00F C1 C3 -167.5(12) . . . . ?
O4 C00F C1 C2 -172.6(12) . . . . ?
O4 C00F C1 C3 11.0(18) . . . . ?
O9 C19 C20 C18 2(2) . . . . ?
O9 C19 C20 C21 -177.4(14) . . . . ?
O10 C19 C20 C18 178.6(14) . . . . ?
O10 C19 C20 C21 -1(2) . . . . ?
N5 C15 C16 C12 2(3) . . . . ?
N6 C22 C23 C18 2(3) . . . . ?
N8 C6 C7 C8 4(2) . . . . ?
C00F C1 C2 N7 -173.9(14) . . . . ?
C00F C1 C3 C4 171.4(13) . . . . ?
C1 C3 C4 C5 3(2) . . . . ?
C2 N7 C5 C4 -5(2) . . . . ?
C2 N7 C5 C6 172.6(14) . . . 1_444 ?
C2 C1 C3 C4 -5(2) . . . . ?
C3 C1 C2 N7 3(2) . . . . ?
C3 C4 C5 N7 3(2) . . . . ?
C3 C4 C5 C6 -175.4(14) . . . 1_444 ?
C5 N7 C2 C1 3(2) . . . . ?
C5 C6 C7 C8 -172.5(14) 1_666 . . . ?
C6 N8 C10 C9 -1(2) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C10 -3(2) . . . . ?
C7 C8 C9 C11 173.8(13) . . . . ?
C8 C9 C10 N8 4(2) . . . . ?
C8 C9 C11 O7 3.4(18) . . . . ?
C8 C9 C11 O8 -173.4(12) . . . . ?
C10 N8 C6 C5 173.7(14) . . . 1_666 ?
C10 N8 C6 C7 -2(2) . . . . ?
C10 C9 C11 O7 179.8(12) . . . . ?
C10 C9 C11 O8 3.1(18) . . . . ?
C11 C9 C10 N8 -172.7(13) . . . . ?
C12 C13 C14 N5 0(2) . . . . ?
C12 C13 C17 O11 6(2) . . . . ?
C12 C13 C17 O12 -174.3(14) . . . . ?
C13 C12 C16 C15 -1(3) . . . . ?
C14 N5 C15 C15 -176.9(19) . . . 2_667 ?
C14 N5 C15 C16 -2(3) . . . . ?
C14 C13 C17 O11 -173.4(13) . . . . ?
C14 C13 C17 O12 6(2) . . . . ?
C15 N5 C14 C13 0(2) . . . . ?
C15 C15 C16 C12 177(2) 2_667 . . . ?
C16 C12 C13 C14 0(3) . . . . ?
C16 C12 C13 C17 -179.6(15) . . . . ?
C17 C13 C14 N5 -180.0(14) . . . . ?
C18 C20 C21 N6 -1(3) . . . . ?
C19 C20 C21 N6 178.5(16) . . . . ?
C20 C18 C23 C22 -2(3) . . . . ?
C21 N6 C22 C22 177(2) . . . 2_778 ?
C21 N6 C22 C23 -2(3) . . . . ?
C22 N6 C21 C20 1(3) . . . . ?
C22 C22 C23 C18 -177(2) 2_778 . . . ?
C23 C18 C20 C19 -178.3(15) . . . . ?
C23 C18 C20 C21 1(2) . . . . ?
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 -0.805 -0.329 0.171 751.5 174.5 '1 DMF,1 EtOH,11 water'
