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#$Date: 2024-09-06 03:13:45 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294508 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249102.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_7249102
loop_
_publ_author_name
'Alp Arici, Tuğba'
'Şevik, Melike'
'Kavak, Enes'
'Kavak, Emrah'
'Arici, Mürsel'
_publ_section_title
;
 Efficient removal of methylene blue by water-stable anionic coordination
 polymer in aqueous media
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4387
_journal_page_last               4394
_journal_paper_doi               10.1039/D4CE00634H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C20 H10 Cd N2 O10'
_chemical_formula_sum            'C20 H10 Cd N2 O10'
_chemical_formula_weight         550.70
_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             2024-04-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-06-17 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                105.02
_cell_angle_beta                 99.50
_cell_angle_gamma                99.93
_cell_formula_units_Z            2
_cell_length_a                   10.166
_cell_length_b                   10.246
_cell_length_c                   16.990
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      3.11
_cell_volume                     1642.202
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69729
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.485
_diffrn_reflns_theta_min         2.913
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0428
_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)+(0.0424P)²+2.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7180
_reflns_number_total             8224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00634h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7249102.cif.'
_cod_original_cell_volume        1642.2
_cod_database_code               7249102
_shelx_shelxl_version_number     2019/2
_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 N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C5(H5), C3(H3), C16(H16), C18(H18), C14(H14), C7(H7),
 C11(H11), C10(H10)
;
_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
Cd1 Cd 0.59978(2) 0.03498(2) -0.19597(2) 0.03514(9) Uani 1 1 d . . . . .
O10 O 0.8083(5) 0.5416(4) 0.16663(19) 0.1164(18) Uani 1 1 d . . . . .
N2 N 0.9638(3) 0.8035(4) 0.47786(18) 0.0654(9) Uani 1 1 d . . . . .
H2 H 1.028825 0.777332 0.455830 0.078 Uiso 1 1 calc R U . . .
O1 O 0.6553(3) 0.2421(2) -0.09299(15) 0.0509(6) Uani 1 1 d . . . . .
O9 O 0.7422(3) 0.8110(4) 0.44421(17) 0.0772(9) Uani 1 1 d . . . . .
N1 N 0.6897(3) 0.6927(3) 0.13040(15) 0.0384(5) Uani 1 1 d . . . . .
H1 H 0.656039 0.762397 0.150450 0.046 Uiso 1 1 calc R U . . .
O2 O 0.5982(3) 0.2837(2) -0.21226(15) 0.0588(7) Uani 1 1 d . . . . .
C5 C 0.6547(3) 0.7452(3) -0.00015(18) 0.0348(6) Uani 1 1 d . . . . .
H5 H 0.658834 0.836409 0.029473 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6240(3) 0.5689(3) -0.13050(18) 0.0379(6) Uani 1 1 d . . . . .
H3 H 0.606548 0.541873 -0.188555 0.045 Uiso 1 1 calc R U . . .
C13 C 0.9983(4) 0.8662(4) 0.56533(19) 0.0472(8) Uani 1 1 d . . . . .
C16 C 1.0809(3) 0.9828(3) 0.73768(18) 0.0375(6) Uani 1 1 d . . . . .
H16 H 1.108161 1.019805 0.795450 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6308(3) 0.7063(3) -0.08652(19) 0.0372(6) Uani 1 1 d . . . . .
C6 C 0.6727(3) 0.6485(3) 0.04244(16) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.6322(3) 0.3228(3) -0.13491(19) 0.0380(6) Uani 1 1 d . . . . .
C18 C 1.1341(3) 0.8855(4) 0.6047(2) 0.0429(7) Uani 1 1 d . . . . .
H18 H 1.197319 0.858647 0.573694 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8430(4) 0.7795(4) 0.4248(2) 0.0531(9) Uani 1 1 d . . . . .
C17 C 1.1752(3) 0.9454(3) 0.69096(18) 0.0377(6) Uani 1 1 d . . . . .
C14 C 0.9028(3) 0.9068(3) 0.61284(19) 0.0432(7) Uani 1 1 d . . . . .
H14 H 0.811615 0.894336 0.586852 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6431(3) 0.4732(3) -0.08815(17) 0.0319(5) Uani 1 1 d . . . . .
C7 C 0.6667(3) 0.5117(3) -0.00171(18) 0.0332(6) Uani 1 1 d . . . . .
H7 H 0.678431 0.446660 0.026629 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8461(5) 0.7095(4) 0.3365(2) 0.0631(11) Uani 1 1 d . . . . .
H11 H 0.917400 0.666676 0.325518 0.076 Uiso 1 1 calc R U . . .
C15 C 0.9458(3) 0.9650(3) 0.69804(19) 0.0389(6) Uani 1 1 d . . . . .
C10 C 0.7496(4) 0.7075(4) 0.2740(2) 0.0526(8) Uani 1 1 d . . . . .
H10 H 0.678124 0.749991 0.285175 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7519(4) 0.6391(4) 0.1858(2) 0.0551(9) Uani 1 1 d . . . . .
O6 O 1.3621(2) 1.0312(2) 0.80862(14) 0.0483(5) Uani 1 1 d . . . . .
O5 O 1.4083(2) 0.9406(3) 0.68739(16) 0.0582(7) Uani 1 1 d . . . . .
O3 O 0.5818(4) 0.7788(3) -0.20746(18) 0.0811(10) Uani 1 1 d . . . . .
O7 O 0.8754(3) 1.0478(4) 0.82410(18) 0.0830(10) Uani 1 1 d . . . . .
C19 C 1.3253(3) 0.9726(3) 0.7311(2) 0.0393(6) Uani 1 1 d . . . . .
C8 C 0.6133(4) 0.8136(3) -0.1306(2) 0.0456(7) Uani 1 1 d . . . . .
C20 C 0.8437(4) 1.0088(4) 0.7479(2) 0.0492(8) Uani 1 1 d . . . . .
O4 O 0.6331(3) 0.9364(2) -0.08911(16) 0.0596(7) Uani 1 1 d . . . . .
O8 O 0.7254(3) 1.0020(3) 0.70782(18) 0.0658(8) 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 0.0033 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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O2 52.09(8) . . ?
O1 Cd1 O6 87.47(9) . 1_444 ?
O1 Cd1 O5 130.26(9) . 1_444 ?
O1 Cd1 O3 137.85(9) . 1_545 ?
O1 Cd1 C19 109.74(9) . 1_444 ?
O1 Cd1 O4 85.74(9) . 1_545 ?
O2 Cd1 C19 85.07(9) . 1_444 ?
O6 Cd1 O2 82.68(9) 1_444 . ?
O6 Cd1 O3 95.47(11) 1_444 1_545 ?
O6 Cd1 C19 27.23(8) 1_444 1_444 ?
O5 Cd1 O2 88.98(9) 1_444 . ?
O5 Cd1 O6 54.09(8) 1_444 1_444 ?
O5 Cd1 O3 82.00(10) 1_444 1_545 ?
O5 Cd1 C19 26.86(9) 1_444 1_444 ?
O3 Cd1 O2 169.95(8) 1_545 . ?
O3 Cd1 C19 88.81(11) 1_545 1_444 ?
O4 Cd1 O2 137.67(8) 1_545 . ?
O4 Cd1 O6 93.07(10) 1_545 1_444 ?
O4 Cd1 O5 122.14(10) 1_545 1_444 ?
O4 Cd1 O3 52.14(9) 1_545 1_545 ?
O4 Cd1 C19 109.52(10) 1_545 1_444 ?
O8 Cd1 O1 118.83(11) 1_544 . ?
O8 Cd1 O2 88.86(10) 1_544 . ?
O8 Cd1 O6 137.92(9) 1_544 1_444 ?
O8 Cd1 O5 84.75(9) 1_544 1_444 ?
O8 Cd1 O3 85.93(12) 1_544 1_545 ?
O8 Cd1 C19 111.20(10) 1_544 1_444 ?
O8 Cd1 O4 119.30(10) 1_544 1_545 ?
C13 N2 H2 115.8 . . ?
C12 N2 H2 115.8 . . ?
C12 N2 C13 128.5(3) . . ?
C1 O1 Cd1 100.75(18) . . ?
C6 N1 H1 116.2 . . ?
C9 N1 H1 116.2 . . ?
C9 N1 C6 127.7(3) . . ?
C1 O2 Cd1 84.41(19) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C18 C13 N2 116.5(3) . . ?
C18 C13 C14 119.8(3) . . ?
C14 C13 N2 123.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 C8 119.0(3) . . ?
C3 C4 C8 121.6(3) . . ?
C5 C6 N1 117.6(2) . . ?
C5 C6 C7 120.0(3) . . ?
C7 C6 N1 122.3(2) . . ?
O1 C1 C2 117.9(3) . . ?
O2 C1 O1 122.6(3) . . ?
O2 C1 C2 119.5(3) . . ?
C13 C18 H18 120.1 . . ?
C13 C18 C17 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
N2 C12 C11 112.9(4) . . ?
O9 C12 N2 124.8(3) . . ?
O9 C12 C11 122.3(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 C19 121.3(3) . . ?
C18 C17 C19 118.3(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C7 120.4(2) . . ?
C7 C2 C1 118.5(2) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 C6 119.5(3) . . ?
C2 C7 H7 120.2 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.5 . . ?
C16 C15 C20 120.1(3) . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 C20 119.0(3) . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
O10 C9 N1 123.5(3) . . ?
O10 C9 C10 122.0(3) . . ?
N1 C9 C10 114.5(3) . . ?
C19 O6 Cd1 90.95(19) . 1_666 ?
C19 O5 Cd1 92.7(2) . 1_666 ?
C8 O3 Cd1 87.5(2) . 1_565 ?
C17 C19 Cd1 177.2(2) . 1_666 ?
O6 C19 Cd1 61.82(16) . 1_666 ?
O6 C19 C17 117.8(3) . . ?
O5 C19 Cd1 60.47(17) . 1_666 ?
O5 C19 C17 119.9(3) . . ?
O5 C19 O6 122.3(3) . . ?
O3 C8 C4 119.8(3) . . ?
O3 C8 O4 120.8(3) . . ?
O4 C8 C4 119.4(3) . . ?
O7 C20 C15 120.4(3) . . ?
O7 C20 O8 122.3(3) . . ?
O8 C20 C15 117.3(3) . . ?
C8 O4 Cd1 99.5(2) . 1_565 ?
C20 O8 Cd1 105.0(2) . 1_566 ?
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
Cd1 O1 2.285(2) . ?
Cd1 O2 2.636(3) . ?
Cd1 O6 2.424(2) 1_444 ?
Cd1 O5 2.395(2) 1_444 ?
Cd1 O3 2.553(3) 1_545 ?
Cd1 C19 2.750(3) 1_444 ?
Cd1 O4 2.302(2) 1_545 ?
Cd1 O8 2.230(3) 1_544 ?
O10 C9 1.234(5) . ?
N2 H2 0.8600 . ?
N2 C13 1.414(4) . ?
N2 C12 1.340(5) . ?
O1 C1 1.250(4) . ?
O9 C12 1.197(5) . ?
N1 H1 0.8600 . ?
N1 C6 1.416(4) . ?
N1 C9 1.334(4) . ?
O2 C1 1.239(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.384(4) . ?
C5 C6 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(4) . ?
C3 C2 1.379(4) . ?
C13 C18 1.387(4) . ?
C13 C14 1.411(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(4) . ?
C16 C15 1.385(4) . ?
C4 C8 1.500(4) . ?
C6 C7 1.393(4) . ?
C1 C2 1.515(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(4) . ?
C12 C11 1.494(5) . ?
C17 C19 1.511(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C2 C7 1.386(4) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.315(5) . ?
C15 C20 1.500(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.485(5) . ?
O6 C19 1.258(4) . ?
O5 C19 1.244(4) . ?
O3 C8 1.232(4) . ?
O7 C20 1.221(5) . ?
C8 O4 1.235(4) . ?
C20 O8 1.261(5) . ?
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
Cd1 O1 C1 O2 -4.4(4) . . . . ?
Cd1 O1 C1 C2 174.0(2) . . . . ?
Cd1 O2 C1 O1 3.8(3) . . . . ?
Cd1 O2 C1 C2 -174.6(3) . . . . ?
Cd1 O6 C19 C17 -176.9(2) 1_666 . . . ?
Cd1 O6 C19 O5 1.1(3) 1_666 . . . ?
Cd1 O5 C19 C17 176.9(3) 1_666 . . . ?
Cd1 O5 C19 O6 -1.1(3) 1_666 . . . ?
Cd1 O3 C8 C4 -177.2(3) 1_565 . . . ?
Cd1 O3 C8 O4 1.4(4) 1_565 . . . ?
N2 C13 C18 C17 -179.3(3) . . . . ?
N2 C13 C14 C15 178.9(4) . . . . ?
N2 C12 C11 C10 -163.6(4) . . . . ?
O1 C1 C2 C3 177.5(3) . . . . ?
O1 C1 C2 C7 -5.3(4) . . . . ?
O9 C12 C11 C10 15.7(7) . . . . ?
N1 C6 C7 C2 176.8(3) . . . . ?
O2 C1 C2 C3 -4.0(5) . . . . ?
O2 C1 C2 C7 173.2(3) . . . . ?
C5 C4 C8 O3 -174.6(4) . . . . ?
C5 C4 C8 O4 6.7(5) . . . . ?
C5 C6 C7 C2 0.1(4) . . . . ?
C3 C4 C8 O3 5.6(5) . . . . ?
C3 C4 C8 O4 -173.0(3) . . . . ?
C3 C2 C7 C6 -0.8(4) . . . . ?
C13 N2 C12 O9 1.3(8) . . . . ?
C13 N2 C12 C11 -179.5(4) . . . . ?
C13 C18 C17 C16 1.4(5) . . . . ?
C13 C18 C17 C19 -176.5(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C13 C14 C15 C20 179.5(3) . . . . ?
C16 C17 C19 O6 -0.4(5) . . . . ?
C16 C17 C19 O5 -178.4(3) . . . . ?
C16 C15 C20 O7 -7.1(5) . . . . ?
C16 C15 C20 O8 173.6(3) . . . . ?
C4 C5 C6 N1 -176.8(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C4 C3 C2 C1 178.3(3) . . . . ?
C4 C3 C2 C7 1.2(5) . . . . ?
C4 C8 O4 Cd1 177.1(3) . . . 1_565 ?
C6 N1 C9 O10 2.1(7) . . . . ?
C6 N1 C9 C10 -178.6(3) . . . . ?
C6 C5 C4 C3 0.4(5) . . . . ?
C6 C5 C4 C8 -179.4(3) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C18 C17 C19 O6 177.5(3) . . . . ?
C18 C17 C19 O5 -0.6(5) . . . . ?
C12 N2 C13 C18 -176.4(4) . . . . ?
C12 N2 C13 C14 4.5(7) . . . . ?
C12 C11 C10 C9 179.6(4) . . . . ?
C17 C16 C15 C14 1.9(5) . . . . ?
C17 C16 C15 C20 -178.4(3) . . . . ?
C14 C13 C18 C17 -0.2(5) . . . . ?
C14 C15 C20 O7 172.7(4) . . . . ?
C14 C15 C20 O8 -6.6(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C3 C4 C8 178.8(3) . . . . ?
C11 C10 C9 O10 27.2(7) . . . . ?
C11 C10 C9 N1 -152.1(4) . . . . ?
C15 C16 C17 C18 -2.2(5) . . . . ?
C15 C16 C17 C19 175.6(3) . . . . ?
C15 C20 O8 Cd1 169.2(2) . . . 1_566 ?
C9 N1 C6 C5 -155.5(4) . . . . ?
C9 N1 C6 C7 27.7(5) . . . . ?
O3 C8 O4 Cd1 -1.6(4) . . . 1_565 ?
O7 C20 O8 Cd1 -10.1(5) . . . 1_566 ?
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 -0.720 -0.055 -0.142 810.4 198.7 '4 C2NH8,1.5 DMF,3 H2O'
