#------------------------------------------------------------------------------
#$Date: 2022-04-01 01:37:38 +0300 (Fri, 01 Apr 2022) $
#$Revision: 274181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244699.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_7244699
loop_
_publ_author_name
'Chahine, Ali'
'Chaffee, Alan L.'
'Knowles, Gregory P.'
'Turner, David Roger'
'Batten, Stuart R.'
_publ_section_title
;
 Highly Connected Framework Materials from Flexible Tetra-Isophthalate
 Ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00269H
_journal_year                    2022
_chemical_formula_moiety         '2(Cl), C38 H34 N2 O16, 4(H2 O)'
_chemical_formula_sum            'C38 H42 Cl2 N2 O20'
_chemical_formula_weight         917.63
_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
_audit_creation_date             2020-11-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                109.77(3)
_cell_angle_beta                 100.53(3)
_cell_angle_gamma                96.70(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8800(14)
_cell_length_b                   11.900(2)
_cell_length_c                   15.690(3)
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      1.853
_cell_volume                     1166.2(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46771
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.4346
_exptl_transmission_factor_min   0.3694
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0435
_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)+(0.0754P)²+0.6189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4607
_reflns_number_total             4712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00269h2.cif
_cod_data_source_block           L1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1166.1(5)
_cod_database_code               7244699
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Cl1_$2-H9B
 2.25 with sigma of 0.02
3.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
3.b Ternary CH refined with riding coordinates:
 N1(H1A)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1B,H1C), C2(H2A,H2B), C3(H3A,H3B)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5A), C7(H7A), C9(H9), C13(H13), C15(H15), C17(H17)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O5(H5), O7(H7)
;
_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, -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
Cl1 Cl 1.10562(6) 1.11629(3) 0.63818(3) 0.03325(13) Uani 1 1 d . . . . .
O1 O 1.1278(2) 1.04964(11) 0.87426(9) 0.0360(3) Uani 1 1 d . . . . .
H1 H 1.188327 1.093834 0.927508 0.054 Uiso 1 1 calc R U . . .
O2 O 1.14724(19) 0.90486(11) 0.93523(8) 0.0334(3) Uani 1 1 d . . . . .
O3 O 0.8691(2) 0.48760(10) 0.75422(9) 0.0328(3) Uani 1 1 d . . . . .
H3 H 0.847411 0.414878 0.745532 0.049 Uiso 1 1 calc R U . . .
O4 O 0.66352(18) 0.42454(10) 0.61105(8) 0.0302(3) Uani 1 1 d . . . . .
O5 O 0.61008(19) 0.95954(10) 0.90909(8) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.687383 0.996046 0.960383 0.048 Uiso 1 1 calc R U . . .
O6 O 0.6277(2) 0.80063(11) 0.95410(8) 0.0343(3) Uani 1 1 d . . . . .
O7 O 0.28677(18) 0.38940(10) 0.70747(8) 0.0288(3) Uani 1 1 d . . . . .
H7 H 0.242798 0.315858 0.685861 0.043 Uiso 1 1 calc R U . . .
O8 O 0.11301(18) 0.37885(10) 0.56805(8) 0.0280(3) Uani 1 1 d . . . . .
N1 N 0.47926(19) 0.89026(11) 0.56545(8) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.528504 0.956776 0.626277 0.025 Uiso 1 1 calc R U . . .
C1 C 0.4207(2) 0.94474(13) 0.49230(10) 0.0235(3) Uani 1 1 d . . . . .
H1B H 0.291512 0.968951 0.495286 0.028 Uiso 1 1 calc R U . . .
H1C H 0.407000 0.884049 0.430805 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2878(2) 0.81234(13) 0.56748(10) 0.0214(3) Uani 1 1 d . . . . .
H2A H 0.187904 0.863023 0.579943 0.026 Uiso 1 1 calc R U . . .
H2B H 0.234229 0.749001 0.506342 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6504(2) 0.82188(14) 0.54423(10) 0.0240(3) Uani 1 1 d . . . . .
H3A H 0.596838 0.747742 0.489924 0.029 Uiso 1 1 calc R U . . .
H3B H 0.750026 0.871817 0.528982 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3192(2) 0.75351(13) 0.63942(10) 0.0191(3) Uani 1 1 d . . . . .
C5 C 0.2546(2) 0.62821(13) 0.61306(10) 0.0190(3) Uani 1 1 d . . . . .
H5A H 0.187599 0.581472 0.551670 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2903(2) 0.57259(13) 0.67878(10) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.3921(2) 0.64102(13) 0.77114(10) 0.0205(3) Uani 1 1 d . . . . .
H7A H 0.419419 0.603557 0.814097 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4524(2) 0.76694(13) 0.79791(10) 0.0206(3) Uani 1 1 d . . . . .
C9 C 0.4123(2) 0.82270(13) 0.73300(10) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.447907 0.906837 0.752193 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2197(2) 0.43764(13) 0.64503(10) 0.0219(3) Uani 1 1 d . . . . .
C11 C 0.5701(2) 0.84401(14) 0.89472(10) 0.0241(3) Uani 1 1 d . . . . .
C12 C 0.7527(2) 0.78948(13) 0.62419(10) 0.0208(3) Uani 1 1 d . . . . .
C13 C 0.7256(2) 0.66800(13) 0.61584(10) 0.0200(3) Uani 1 1 d . . . . .
H13 H 0.650012 0.607925 0.560430 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8111(2) 0.63564(13) 0.68993(10) 0.0200(3) Uani 1 1 d . . . . .
C15 C 0.9264(2) 0.72540(13) 0.77278(10) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.981471 0.704421 0.822689 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9589(2) 0.84660(13) 0.78050(10) 0.0211(3) Uani 1 1 d . . . . .
C17 C 0.8732(2) 0.87936(13) 0.70613(10) 0.0217(3) Uani 1 1 d . . . . .
H17 H 0.896498 0.960225 0.711287 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7717(2) 0.50475(14) 0.67986(11) 0.0233(3) Uani 1 1 d . . . . .
C19 C 1.0865(2) 0.93832(14) 0.86996(11) 0.0239(3) Uani 1 1 d . . . . .
O9 O 0.5336(2) 1.09085(11) 0.72661(9) 0.0377(3) Uani 1 1 d G . . . .
H9A H 0.625615 1.154564 0.751008 0.057 Uiso 1 1 d G U . . .
H9B H 0.425084 1.117387 0.717797 0.057 Uiso 1 1 d DG U . . .
O10 O 0.8703(2) 0.26952(13) 0.77064(12) 0.0467(4) Uani 1 1 d G . . . .
H10A H 0.944216 0.291490 0.825418 0.070 Uiso 1 1 d G U . . .
H10B H 0.940679 0.232165 0.735274 0.070 Uiso 1 1 d G 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'
Cl Cl 0.1484 0.1585 '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
C19 O1 H1 109.5 . . ?
C18 O3 H3 109.5 . . ?
C11 O5 H5 109.5 . . ?
C10 O7 H7 109.5 . . ?
C1 N1 H1A 108.4 . . ?
C1 N1 C2 107.35(11) . . ?
C1 N1 C3 109.33(11) . . ?
C2 N1 H1A 108.4 . . ?
C3 N1 H1A 108.4 . . ?
C3 N1 C2 114.91(11) . . ?
N1 C1 C1 110.73(15) . 2_676 ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
C1 C1 H1B 109.5 2_676 . ?
C1 C1 H1C 109.5 2_676 . ?
H1B C1 H1C 108.1 . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C2 N1 114.14(12) . . ?
C4 C2 H2A 108.7 . . ?
C4 C2 H2B 108.7 . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C12 C3 N1 113.39(12) . . ?
C12 C3 H3A 108.9 . . ?
C12 C3 H3B 108.9 . . ?
C5 C4 C2 120.12(13) . . ?
C5 C4 C9 118.80(13) . . ?
C9 C4 C2 121.08(13) . . ?
C4 C5 H5A 119.8 . . ?
C4 C5 C6 120.30(13) . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C10 117.27(13) . . ?
C7 C6 C5 120.73(13) . . ?
C7 C6 C10 121.98(14) . . ?
C6 C7 H7A 120.6 . . ?
C6 C7 C8 118.86(14) . . ?
C8 C7 H7A 120.6 . . ?
C7 C8 C11 121.19(14) . . ?
C9 C8 C7 120.38(13) . . ?
C9 C8 C11 118.35(13) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.81(13) . . ?
C8 C9 H9 119.6 . . ?
O7 C10 C6 113.42(13) . . ?
O8 C10 O7 123.84(13) . . ?
O8 C10 C6 122.74(14) . . ?
O5 C11 C8 113.62(13) . . ?
O6 C11 O5 123.74(14) . . ?
O6 C11 C8 122.61(14) . . ?
C13 C12 C3 119.22(13) . . ?
C13 C12 C17 119.70(14) . . ?
C17 C12 C3 121.08(13) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.60(13) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C18 119.12(13) . . ?
C15 C14 C13 119.84(13) . . ?
C15 C14 C18 121.02(13) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.78(14) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.48(13) . . ?
C15 C16 C19 117.46(14) . . ?
C17 C16 C19 122.05(13) . . ?
C12 C17 C16 119.54(13) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
O3 C18 C14 112.13(13) . . ?
O4 C18 O3 124.56(14) . . ?
O4 C18 C14 123.31(14) . . ?
O1 C19 C16 117.08(14) . . ?
O2 C19 O1 123.92(14) . . ?
O2 C19 C16 119.00(14) . . ?
H9A O9 H9B 104.4 . . ?
H10A O10 H10B 104.6 . . ?
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
O1 H1 0.8200 . ?
O1 C19 1.298(2) . ?
O2 C19 1.241(2) . ?
O3 H3 0.8200 . ?
O3 C18 1.326(2) . ?
O4 C18 1.214(2) . ?
O5 H5 0.8200 . ?
O5 C11 1.302(2) . ?
O6 C11 1.237(2) . ?
O7 H7 0.8200 . ?
O7 C10 1.3338(19) . ?
O8 C10 1.213(2) . ?
N1 H1A 0.9800 . ?
N1 C1 1.5151(18) . ?
N1 C2 1.5315(19) . ?
N1 C3 1.531(2) . ?
C1 C1 1.527(3) 2_676 ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.514(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C12 1.512(2) . ?
C4 C5 1.397(2) . ?
C4 C9 1.400(2) . ?
C5 H5A 0.9300 . ?
C5 C6 1.403(2) . ?
C6 C7 1.397(2) . ?
C6 C10 1.498(2) . ?
C7 H7A 0.9300 . ?
C7 C8 1.400(2) . ?
C8 C9 1.397(2) . ?
C8 C11 1.496(2) . ?
C9 H9 0.9300 . ?
C12 C13 1.393(2) . ?
C12 C17 1.399(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(2) . ?
C14 C15 1.395(2) . ?
C14 C18 1.498(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(2) . ?
C16 C17 1.404(2) . ?
C16 C19 1.490(2) . ?
C17 H17 0.9300 . ?
O9 H9A 0.8516 . ?
O9 H9B 0.8502 . ?
O10 H10A 0.8502 . ?
O10 H10B 0.8495 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O6 0.82 1.95 2.767(2) 170.5 2_777 yes
O3 H3 O10 0.82 1.92 2.6940(19) 157.9 . yes
O5 H5 O2 0.82 1.75 2.564(2) 170.5 2_777 yes
N1 H1A O9 0.98 1.81 2.756(2) 160.0 . yes
O9 H9A O10 0.85 1.95 2.763(2) 160.4 1_565 yes
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
N1 C2 C4 C5 -127.48(14) . . . . ?
N1 C2 C4 C9 52.69(18) . . . . ?
N1 C3 C12 C13 110.08(15) . . . . ?
N1 C3 C12 C17 -69.83(18) . . . . ?
C1 N1 C2 C4 -178.42(12) . . . . ?
C1 N1 C3 C12 166.47(12) . . . . ?
C2 N1 C1 C1 160.51(16) . . . 2_676 ?
C2 N1 C3 C12 -72.78(16) . . . . ?
C2 C4 C5 C6 177.55(13) . . . . ?
C2 C4 C9 C8 -175.91(13) . . . . ?
C3 N1 C1 C1 -74.24(19) . . . 2_676 ?
C3 N1 C2 C4 59.75(16) . . . . ?
C3 C12 C13 C14 -177.29(13) . . . . ?
C3 C12 C17 C16 177.29(13) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C4 C5 C6 C10 -178.98(13) . . . . ?
C5 C4 C9 C8 4.3(2) . . . . ?
C5 C6 C7 C8 2.1(2) . . . . ?
C5 C6 C10 O7 170.00(13) . . . . ?
C5 C6 C10 O8 -9.6(2) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C6 C7 C8 C11 -177.20(13) . . . . ?
C7 C6 C10 O7 -8.4(2) . . . . ?
C7 C6 C10 O8 171.99(14) . . . . ?
C7 C8 C9 C4 -2.7(2) . . . . ?
C7 C8 C11 O5 -178.41(14) . . . . ?
C7 C8 C11 O6 3.4(2) . . . . ?
C9 C4 C5 C6 -2.6(2) . . . . ?
C9 C8 C11 O5 4.8(2) . . . . ?
C9 C8 C11 O6 -173.38(15) . . . . ?
C10 C6 C7 C8 -179.56(13) . . . . ?
C11 C8 C9 C4 174.09(13) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C12 C13 C14 C18 177.48(13) . . . . ?
C13 C12 C17 C16 -2.6(2) . . . . ?
C13 C14 C15 C16 -1.2(2) . . . . ?
C13 C14 C18 O3 177.48(13) . . . . ?
C13 C14 C18 O4 -2.3(2) . . . . ?
C14 C15 C16 C17 1.2(2) . . . . ?
C14 C15 C16 C19 -178.87(13) . . . . ?
C15 C14 C18 O3 -4.4(2) . . . . ?
C15 C14 C18 O4 175.89(14) . . . . ?
C15 C16 C17 C12 0.7(2) . . . . ?
C15 C16 C19 O1 175.24(14) . . . . ?
C15 C16 C19 O2 -4.5(2) . . . . ?
C17 C12 C13 C14 2.6(2) . . . . ?
C17 C16 C19 O1 -4.8(2) . . . . ?
C17 C16 C19 O2 175.42(14) . . . . ?
C18 C14 C15 C16 -179.36(13) . . . . ?
C19 C16 C17 C12 -179.20(13) . . . . ?
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 -0.586 0.500 1.000 222.9 55.5 ?
