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#$Date: 2022-09-09 01:28:47 +0300 (Fri, 09 Sep 2022) $
#$Revision: 277735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245463.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_7245463
loop_
_publ_author_name
'Tominaga, Masahide'
'Hyodo, Tadashi'
'Mizuno, Kosuke'
'Kawahata, Masatoshi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Water adsorption in porous organic crystals of adamantane-bearing
 macrocycles
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01030E
_journal_year                    2022
_chemical_formula_moiety         'C52 H44 Cl4 N4 O4'
_chemical_formula_sum            'C52 H44 Cl4 N4 O4'
_chemical_formula_weight         930.71
_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
_audit_creation_date             2022-04-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.531(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.4154(14)
_cell_length_b                   7.0285(6)
_cell_length_c                   23.505(2)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     2612.9(4)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34030
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.627
_diffrn_reflns_theta_min         3.813
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0383
_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)+(0.0620P)²+0.2021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4410
_reflns_number_total             5439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01030e2.cif
_cod_data_source_block           1c_MASK
_cod_database_code               7245463
_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   0.830
_shelx_estimated_absorpt_t_min   0.777
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C25(H25A,
 H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C8(H8), C16(H16), C20(H20), C22(H22), C23(H23)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 162 electrons were 
found in a volume of 674Å³ in 1 void per unit cell. 
This is consistent with the presence of 
8[H2O] per Formula Unit 
which account for 160 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_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
C1 C 0.20383(9) 0.1688(2) 0.24764(7) 0.0238(3) Uani 1 1 d . . . . .
H1 H 0.147320 0.153995 0.224114 0.029 Uiso 1 1 calc R U . . .
C2 C 0.21982(9) 0.1936(2) 0.30784(7) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.15856(9) 0.2558(2) 0.38714(7) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.12925(9) 0.1417(2) 0.42556(7) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.12896(9) 0.2071(2) 0.48143(7) 0.0212(3) Uani 1 1 d . . . . .
H5 H 0.108152 0.127416 0.507034 0.025 Uiso 1 1 calc R U . . .
C6 C 0.15886(9) 0.3877(2) 0.50003(6) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.18919(9) 0.4998(2) 0.46049(6) 0.0225(3) Uani 1 1 d . . . . .
H7 H 0.210935 0.622982 0.472456 0.027 Uiso 1 1 calc R U . . .
C8 C 0.18822(10) 0.4355(3) 0.40457(7) 0.0247(3) Uani 1 1 d . . . . .
H8 H 0.207940 0.515064 0.378413 0.030 Uiso 1 1 calc R U . . .
C9 C 0.15757(9) 0.4699(2) 0.55998(6) 0.0186(3) Uani 1 1 d . . . . .
C10 C 0.12244(9) 0.3294(2) 0.59806(7) 0.0215(3) Uani 1 1 d . . . . .
H10A H 0.064282 0.291473 0.576518 0.026 Uiso 1 1 calc R U . . .
H10B H 0.157985 0.213497 0.605472 0.026 Uiso 1 1 calc R U . . .
C11 C 0.12154(10) 0.4211(2) 0.65713(7) 0.0241(3) Uani 1 1 d . . . . .
H11 H 0.099024 0.327397 0.681121 0.029 Uiso 1 1 calc R U . . .
C12 C 0.06524(10) 0.5968(3) 0.64636(7) 0.0276(4) Uani 1 1 d . . . . .
H12A H 0.064116 0.654875 0.684514 0.033 Uiso 1 1 calc R U . . .
H12B H 0.006742 0.561044 0.624930 0.033 Uiso 1 1 calc R U . . .
C13 C 0.10041(10) 0.7390(2) 0.60983(7) 0.0240(3) Uani 1 1 d . . . . .
H13 H 0.064078 0.855385 0.602666 0.029 Uiso 1 1 calc R U . . .
C14 C 0.10124(9) 0.6498(2) 0.55045(7) 0.0214(3) Uani 1 1 d . . . . .
H14A H 0.122950 0.743538 0.526677 0.026 Uiso 1 1 calc R U . . .
H14B H 0.042849 0.615461 0.528350 0.026 Uiso 1 1 calc R U . . .
C15 C 0.21213(9) 0.4768(2) 0.69096(6) 0.0227(3) Uani 1 1 d . . . . .
H15A H 0.247956 0.361379 0.699171 0.027 Uiso 1 1 calc R U . . .
H15B H 0.211701 0.535073 0.729219 0.027 Uiso 1 1 calc R U . . .
C16 C 0.36118(10) 0.2170(3) 0.31727(7) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.417596 0.233955 0.340730 0.032 Uiso 1 1 calc R U . . .
C17 C 0.34536(9) 0.1919(3) 0.25743(7) 0.0248(3) Uani 1 1 d . . . . .
C18 C 0.48943(10) 0.2365(3) 0.25916(7) 0.0266(4) Uani 1 1 d . . . . .
C19 C 0.54313(11) 0.1045(3) 0.29348(8) 0.0292(4) Uani 1 1 d . . . . .
C20 C 0.62681(10) 0.1496(3) 0.32037(7) 0.0261(4) Uani 1 1 d . . . . .
H20 H 0.662645 0.056713 0.343830 0.031 Uiso 1 1 calc R U . . .
C21 C 0.65906(9) 0.3278(2) 0.31359(6) 0.0209(3) Uani 1 1 d . . . . .
C22 C 0.60377(9) 0.4598(3) 0.27932(7) 0.0254(3) Uani 1 1 d . . . . .
H22 H 0.623957 0.583569 0.274209 0.031 Uiso 1 1 calc R U . . .
C23 C 0.51946(10) 0.4146(3) 0.25230(7) 0.0274(4) Uani 1 1 d . . . . .
H23 H 0.482965 0.507191 0.229210 0.033 Uiso 1 1 calc R U . . .
C24 C 0.75040(9) 0.3812(2) 0.34522(6) 0.0192(3) Uani 1 1 d . . . . .
C25 C 0.75168(9) 0.4744(2) 0.40512(6) 0.0183(3) Uani 1 1 d . . . . .
H25A H 0.715553 0.589380 0.398044 0.022 Uiso 1 1 calc R U . . .
H25B H 0.727975 0.384299 0.428868 0.022 Uiso 1 1 calc R U . . .
C26 C 0.80870(9) 0.2053(2) 0.35747(7) 0.0223(3) Uani 1 1 d . . . . .
H26A H 0.786929 0.112798 0.381572 0.027 Uiso 1 1 calc R U . . .
H26B H 0.808434 0.143223 0.319614 0.027 Uiso 1 1 calc R U . . .
Cl1 Cl 0.09103(3) -0.08369(6) 0.40324(2) 0.02928(12) Uani 1 1 d . . . . .
Cl2 Cl 0.50579(3) -0.12003(7) 0.30313(3) 0.04713(15) Uani 1 1 d . . . . .
N1 N 0.29684(9) 0.2176(2) 0.34288(6) 0.0295(3) Uani 1 1 d . . . . .
N2 N 0.26788(9) 0.1656(2) 0.22226(6) 0.0295(3) Uani 1 1 d . . . . .
O1 O 0.15058(7) 0.18874(18) 0.33003(5) 0.0273(3) Uani 1 1 d . . . . .
O2 O 0.40725(7) 0.1889(2) 0.22797(5) 0.0343(3) Uani 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2 C1 H1 119.9 . . ?
N2 C1 H1 119.9 . . ?
N2 C1 C2 120.14(14) . . ?
N1 C2 C1 122.88(14) . . ?
N1 C2 O1 121.17(14) . . ?
O1 C2 C1 115.94(13) . . ?
C4 C3 O1 118.13(15) . . ?
C8 C3 C4 119.58(14) . . ?
C8 C3 O1 122.10(14) . . ?
C3 C4 C5 120.86(15) . . ?
C3 C4 Cl1 119.49(12) . . ?
C5 C4 Cl1 119.65(13) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.55(15) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 117.48(14) . . ?
C5 C6 C9 123.03(14) . . ?
C7 C6 C9 119.47(14) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.84(15) . . ?
C8 C7 H7 119.1 . . ?
C3 C8 C7 119.68(15) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C6 C9 C10 113.07(13) . . ?
C6 C9 C14 109.32(12) . . ?
C6 C9 C25 109.61(12) . 3_666 ?
C10 C9 C14 107.76(12) . . ?
C10 C9 C25 108.09(11) . 3_666 ?
C25 C9 C14 108.88(12) 3_666 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.57(13) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11 109.2 . . ?
C10 C11 C15 109.43(12) . . ?
C12 C11 C10 110.04(13) . . ?
C12 C11 H11 109.2 . . ?
C12 C11 C15 109.84(14) . . ?
C15 C11 H11 109.2 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
C11 C12 C13 108.66(12) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C12 C13 H13 109.4 . . ?
C12 C13 C14 109.95(14) . . ?
C12 C13 C26 110.38(13) . 3_666 ?
C14 C13 H13 109.4 . . ?
C14 C13 C26 108.42(12) . 3_666 ?
C26 C13 H13 109.4 3_666 . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C13 C14 C9 110.66(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 C24 110.67(12) . 3_666 ?
H15A C15 H15B 108.1 . . ?
C24 C15 H15A 109.5 3_666 . ?
C24 C15 H15B 109.5 3_666 . ?
C17 C16 H16 119.9 . . ?
N1 C16 H16 119.9 . . ?
N1 C16 C17 120.16(14) . . ?
C16 C17 O2 123.78(14) . . ?
N2 C17 C16 122.80(14) . . ?
N2 C17 O2 113.42(13) . . ?
C19 C18 O2 121.53(16) . . ?
C23 C18 C19 119.26(15) . . ?
C23 C18 O2 119.05(16) . . ?
C18 C19 C20 120.83(16) . . ?
C18 C19 Cl2 119.76(13) . . ?
C20 C19 Cl2 119.42(14) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.10(16) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 117.29(14) . . ?
C20 C21 C24 121.37(14) . . ?
C22 C21 C24 121.25(15) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.64(16) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C22 119.87(16) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C15 C24 C25 108.53(13) 3_666 . ?
C15 C24 C26 107.61(12) 3_666 . ?
C21 C24 C15 111.98(12) . 3_666 ?
C21 C24 C25 108.56(11) . . ?
C21 C24 C26 111.83(13) . . ?
C26 C24 C25 108.21(12) . . ?
C9 C25 C24 111.48(11) 3_666 . ?
C9 C25 H25A 109.3 3_666 . ?
C9 C25 H25B 109.3 3_666 . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C13 C26 C24 111.11(13) 3_666 . ?
C13 C26 H26A 109.4 3_666 . ?
C13 C26 H26B 109.4 3_666 . ?
C24 C26 H26A 109.4 . . ?
C24 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C2 N1 C16 117.01(14) . . ?
C17 N2 C1 117.01(13) . . ?
C2 O1 C3 118.90(12) . . ?
C17 O2 C18 118.27(12) . . ?
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
C1 H1 0.9500 . ?
C1 C2 1.379(2) . ?
C1 N2 1.341(2) . ?
C2 N1 1.322(2) . ?
C2 O1 1.3722(18) . ?
C3 C4 1.387(2) . ?
C3 C8 1.376(2) . ?
C3 O1 1.3954(18) . ?
C4 C5 1.392(2) . ?
C4 Cl1 1.7329(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C6 C7 1.407(2) . ?
C6 C9 1.528(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.545(2) . ?
C9 C14 1.547(2) . ?
C9 C25 1.546(2) 3_666 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.534(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.523(2) . ?
C11 C15 1.537(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.533(2) . ?
C13 C26 1.535(2) 3_666 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C24 1.542(2) 3_666 ?
C16 H16 0.9500 . ?
C16 C17 1.372(2) . ?
C16 N1 1.349(2) . ?
C17 N2 1.331(2) . ?
C17 O2 1.3744(18) . ?
C18 C19 1.381(3) . ?
C18 C23 1.371(3) . ?
C18 O2 1.3926(18) . ?
C19 C20 1.386(2) . ?
C19 Cl2 1.7299(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(2) . ?
C21 C22 1.394(2) . ?
C21 C24 1.531(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.548(2) . ?
C24 C26 1.543(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
C1 C2 N1 C16 0.0(3) . . . . ?
C1 C2 O1 C3 -165.20(15) . . . . ?
C2 C1 N2 C17 -1.6(3) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C3 C8 C7 0.6(2) . . . . ?
C4 C3 O1 C2 -130.49(15) . . . . ?
C4 C5 C6 C7 -0.2(2) . . . . ?
C4 C5 C6 C9 177.96(14) . . . . ?
C5 C6 C7 C8 1.1(2) . . . . ?
C5 C6 C9 C10 1.8(2) . . . . ?
C5 C6 C9 C14 -118.21(15) . . . . ?
C5 C6 C9 C25 122.51(15) . . . 3_666 ?
C6 C7 C8 C3 -1.4(2) . . . . ?
C6 C9 C10 C11 -179.16(12) . . . . ?
C6 C9 C14 C13 -178.53(13) . . . . ?
C7 C6 C9 C10 179.92(13) . . . . ?
C7 C6 C9 C14 59.87(17) . . . . ?
C7 C6 C9 C25 -59.40(18) . . . 3_666 ?
C8 C3 C4 C5 0.4(2) . . . . ?
C8 C3 C4 Cl1 179.42(12) . . . . ?
C8 C3 O1 C2 54.6(2) . . . . ?
C9 C6 C7 C8 -177.04(14) . . . . ?
C9 C10 C11 C12 60.63(16) . . . . ?
C9 C10 C11 C15 -60.15(17) . . . . ?
C10 C9 C14 C13 58.21(16) . . . . ?
C10 C11 C12 C13 -60.35(16) . . . . ?
C10 C11 C15 C24 59.60(18) . . . 3_666 ?
C11 C12 C13 C14 60.23(16) . . . . ?
C11 C12 C13 C26 -59.33(16) . . . 3_666 ?
C12 C11 C15 C24 -61.30(16) . . . 3_666 ?
C12 C13 C14 C9 -60.37(16) . . . . ?
C14 C9 C10 C11 -58.22(15) . . . . ?
C15 C11 C12 C13 60.18(16) . . . . ?
C15 C24 C25 C9 -58.77(15) 3_666 . . 3_666 ?
C15 C24 C26 C13 57.66(16) 3_666 . . 3_666 ?
C16 C17 N2 C1 1.5(3) . . . . ?
C16 C17 O2 C18 -8.0(3) . . . . ?
C17 C16 N1 C2 -0.1(3) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C19 C18 C23 C22 0.8(2) . . . . ?
C19 C18 O2 C17 83.2(2) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C19 C20 C21 C24 177.44(14) . . . . ?
C20 C21 C22 C23 -0.6(2) . . . . ?
C20 C21 C24 C15 148.46(14) . . . 3_666 ?
C20 C21 C24 C25 -91.73(17) . . . . ?
C20 C21 C24 C26 27.58(19) . . . . ?
C21 C22 C23 C18 -0.1(2) . . . . ?
C21 C24 C25 C9 179.29(12) . . . 3_666 ?
C21 C24 C26 C13 -178.96(12) . . . 3_666 ?
C22 C21 C24 C15 -34.96(19) . . . 3_666 ?
C22 C21 C24 C25 84.85(17) . . . . ?
C22 C21 C24 C26 -155.83(14) . . . . ?
C23 C18 C19 C20 -0.7(2) . . . . ?
C23 C18 C19 Cl2 179.34(12) . . . . ?
C23 C18 O2 C17 -101.46(19) . . . . ?
C24 C21 C22 C23 -177.34(14) . . . . ?
C25 C9 C10 C11 59.31(15) 3_666 . . . ?
C25 C9 C14 C13 -58.81(16) 3_666 . . . ?
C25 C24 C26 C13 -59.43(16) . . . 3_666 ?
C26 C13 C14 C9 60.38(17) 3_666 . . . ?
C26 C24 C25 C9 57.73(16) . . . 3_666 ?
Cl1 C4 C5 C6 -179.63(11) . . . . ?
Cl2 C19 C20 C21 179.89(12) . . . . ?
N1 C2 O1 C3 15.9(2) . . . . ?
N1 C16 C17 N2 -0.7(3) . . . . ?
N1 C16 C17 O2 -179.80(17) . . . . ?
N2 C1 C2 N1 0.9(3) . . . . ?
N2 C1 C2 O1 -177.97(15) . . . . ?
N2 C17 O2 C18 172.77(16) . . . . ?
O1 C2 N1 C16 178.82(16) . . . . ?
O1 C3 C4 C5 -174.64(13) . . . . ?
O1 C3 C4 Cl1 4.40(19) . . . . ?
O1 C3 C8 C7 175.40(14) . . . . ?
O2 C17 N2 C1 -179.26(16) . . . . ?
O2 C18 C19 C20 174.68(14) . . . . ?
O2 C18 C19 Cl2 -5.3(2) . . . . ?
O2 C18 C23 C22 -174.70(14) . . . . ?
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 -0.323 0.000 337.0 80.7 '8 H2O'
2 0.500 -0.457 0.500 337.0 80.7 '8 H2O'
