#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:39:42 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060970.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_7060970
loop_
_publ_author_name
'Kumar, Sandeep'
'Bhambri, Himanshi'
'Mandal, Sanjay K.'
_publ_section_title
;
 Conformational isomerism involving the carboxylate groups of a linker in
 metal organic frameworks and its distinctive influence on the detection
 of ketones
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20219
_journal_page_last               20226
_journal_paper_doi               10.1039/D1NJ03865F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C20 H15 N3 O4 Zn'
_chemical_formula_sum            'C20 H15 N3 O4 Zn'
_chemical_formula_weight         426.72
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-12 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.828(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.576(3)
_cell_length_b                   17.760(6)
_cell_length_c                   15.790(6)
_cell_measurement_reflns_used    695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.33
_cell_measurement_theta_min      2.59
_cell_volume                     2399.6(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1559
_diffrn_reflns_av_unetI/netI     0.1922
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14052
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.586
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0980 before and 0.0811 after correction. The Ratio of minimum to maximum transmission is 0.7446. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0589P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1766
_reflns_number_total             4208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03865f2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7060970.cif.'
_cod_database_code               7060970
_shelx_shelxl_version_number     2014/7
_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   0.818
_shelx_estimated_absorpt_t_min   0.780
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19)
;
_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
Zn1 Zn 0.81214(9) 0.08360(4) 0.82636(5) 0.0399(3) Uani 1 1 d . . . . .
O1 O 0.9295(5) 0.0870(3) 0.9411(3) 0.0457(13) Uani 1 1 d . . . . .
O2 O 0.8604(17) 0.2016(4) 0.9555(6) 0.298(9) Uani 1 1 d . . . . .
O3 O 0.7518(6) 0.1844(3) 0.7781(3) 0.0577(16) Uani 1 1 d . . . . .
O4 O 0.6522(7) 0.1301(3) 0.6631(4) 0.080(2) Uani 1 1 d . . . . .
N1 N 0.7676(7) -0.0340(3) 0.7679(4) 0.0458(17) Uani 1 1 d . . . . .
N2 N 0.5937(7) 0.0565(4) 0.8653(5) 0.0550(19) Uani 1 1 d . . . . .
N3 N 1.0003(7) 0.0680(4) 0.7526(5) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.8258(8) -0.1011(4) 0.8183(4) 0.0376(19) Uani 1 1 d . . . . .
C2 C 0.7949(8) -0.1726(4) 0.7862(5) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.7365 -0.1784 0.7334 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6509(7) 0.2638(4) 0.6689(5) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.9322(8) -0.2261(4) 0.9068(5) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.9670 -0.2689 0.9387 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9670(8) -0.1549(4) 0.9381(5) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.9109(7) -0.0928(4) 0.8947(4) 0.0402(19) Uani 1 1 d . . . . .
H6 H 0.9307 -0.0439 0.9174 0.048 Uiso 1 1 calc R U . . .
C7 C 0.9439(13) 0.1480(5) 0.9766(6) 0.094(4) Uani 1 1 d . . . . .
C8 C 0.5923(10) -0.0364(4) 0.7580(6) 0.081(3) Uani 1 1 d . . . . .
H8A H 0.5566 -0.0099 0.7051 0.098 Uiso 1 1 calc R U . . .
H8B H 0.5579 -0.0895 0.7525 0.098 Uiso 1 1 calc R U . . .
C9 C 0.5179(10) -0.0012(5) 0.8306(6) 0.056(2) Uani 1 1 d . . . . .
C10 C 0.3799(13) 0.0786(8) 0.9550(8) 0.107(4) Uani 1 1 d . . . . .
H10 H 0.3330 0.1087 0.9960 0.129 Uiso 1 1 calc R U . . .
C11 C 0.3061(14) 0.0171(9) 0.9191(10) 0.115(5) Uani 1 1 d . . . . .
H11 H 0.2063 0.0034 0.9368 0.138 Uiso 1 1 calc R U . . .
C12 C 0.3745(14) -0.0276(7) 0.8553(9) 0.103(4) Uani 1 1 d . . . . .
H12 H 0.3259 -0.0716 0.8319 0.123 Uiso 1 1 calc R U . . .
C13 C 0.5223(12) 0.0939(6) 0.9291(7) 0.082(3) Uani 1 1 d . . . . .
H13 H 0.5788 0.1339 0.9569 0.098 Uiso 1 1 calc R U . . .
C14 C 0.8422(13) -0.0289(5) 0.6854(5) 0.078(3) Uani 1 1 d . . . . .
H14A H 0.8629 -0.0803 0.6646 0.094 Uiso 1 1 calc R U . . .
H14B H 0.7694 -0.0039 0.6430 0.094 Uiso 1 1 calc R U . . .
C15 C 0.9917(12) 0.0142(6) 0.6940(6) 0.067(3) Uani 1 1 d . . . . .
C16 C 1.1243(12) 0.1128(6) 0.7541(7) 0.081(3) Uani 1 1 d . . . . .
H16 H 1.1313 0.1522 0.7949 0.098 Uiso 1 1 calc R U . . .
C17 C 1.2435(15) 0.1058(9) 0.7003(10) 0.119(5) Uani 1 1 d . . . . .
H17 H 1.3282 0.1404 0.7039 0.143 Uiso 1 1 calc R U . . .
C18 C 1.2398(19) 0.0498(11) 0.6424(12) 0.141(7) Uani 1 1 d . . . . .
H18 H 1.3231 0.0421 0.6066 0.169 Uiso 1 1 calc R U . . .
C19 C 1.1102(17) 0.0045(8) 0.6379(8) 0.121(5) Uani 1 1 d . . . . .
H19 H 1.1004 -0.0340 0.5962 0.145 Uiso 1 1 calc R U . . .
C20 C 0.6884(8) 0.1860(4) 0.7039(5) 0.048(2) 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'
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'
Zn Zn 0.2839 1.4301 '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 Zn1 N1 116.53(19) . . ?
O1 Zn1 N2 98.5(2) . . ?
O1 Zn1 N3 98.5(2) . . ?
O3 Zn1 O1 114.6(2) . . ?
O3 Zn1 N1 128.8(2) . . ?
O3 Zn1 N2 96.0(2) . . ?
O3 Zn1 N3 95.6(2) . . ?
N2 Zn1 N1 77.2(3) . . ?
N2 Zn1 N3 153.1(3) . . ?
N3 Zn1 N1 76.6(3) . . ?
C7 O1 Zn1 117.9(4) . . ?
C20 O3 Zn1 117.3(5) . . ?
C1 N1 Zn1 117.9(4) . . ?
C1 N1 C8 109.2(6) . . ?
C8 N1 Zn1 101.8(4) . . ?
C14 N1 Zn1 103.0(5) . . ?
C14 N1 C1 111.4(6) . . ?
C14 N1 C8 113.2(7) . . ?
C9 N2 Zn1 119.3(7) . . ?
C9 N2 C13 116.6(8) . . ?
C13 N2 Zn1 124.0(6) . . ?
C15 N3 Zn1 118.6(7) . . ?
C16 N3 Zn1 124.3(7) . . ?
C16 N3 C15 116.8(9) . . ?
C2 C1 N1 119.1(6) . . ?
C6 C1 N1 121.2(6) . . ?
C6 C1 C2 119.7(6) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(7) . 2_646 ?
C3 C2 H2 119.8 2_646 . ?
C2 C3 C20 119.8(6) 2_656 . ?
C4 C3 C2 118.4(6) 2_656 2_656 ?
C4 C3 C20 121.8(6) 2_656 . ?
C3 C4 H4 119.2 2_646 . ?
C3 C4 C5 121.5(6) 2_646 . ?
C5 C4 H4 119.2 . . ?
C4 C5 C7 118.6(6) . 3_757 ?
C6 C5 C4 119.8(6) . . ?
C6 C5 C7 121.5(7) . 3_757 ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(6) . . ?
C5 C6 H6 120.0 . . ?
O1 C7 O2 121.7(7) . . ?
O1 C7 C5 120.7(7) . 3_757 ?
O2 C7 C5 115.6(8) . 3_757 ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 N1 112.7(6) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N2 C9 C8 115.1(8) . . ?
N2 C9 C12 124.4(10) . . ?
C12 C9 C8 120.5(10) . . ?
C11 C10 H10 121.9 . . ?
C13 C10 H10 121.9 . . ?
C13 C10 C11 116.2(13) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(13) . . ?
C12 C11 H11 118.9 . . ?
C9 C12 C11 114.8(12) . . ?
C9 C12 H12 122.6 . . ?
C11 C12 H12 122.6 . . ?
N2 C13 H13 117.3 . . ?
C10 C13 N2 125.5(10) . . ?
C10 C13 H13 117.3 . . ?
N1 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 N1 111.6(7) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
N3 C15 C14 116.1(9) . . ?
N3 C15 C19 121.3(11) . . ?
C19 C15 C14 122.3(12) . . ?
N3 C16 H16 117.9 . . ?
N3 C16 C17 124.2(12) . . ?
C17 C16 H16 117.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(16) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.7(16) . . ?
C19 C18 H18 121.6 . . ?
C15 C19 H19 119.5 . . ?
C18 C19 C15 121.0(15) . . ?
C18 C19 H19 119.5 . . ?
O3 C20 C3 115.4(7) . . ?
O4 C20 O3 123.7(7) . . ?
O4 C20 C3 120.8(7) . . ?
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
Zn1 O1 2.014(4) . ?
Zn1 O3 2.001(5) . ?
Zn1 N1 2.305(6) . ?
Zn1 N2 2.067(7) . ?
Zn1 N3 2.071(7) . ?
O1 C7 1.222(8) . ?
O2 C7 1.224(10) . ?
O3 C20 1.259(9) . ?
O4 C20 1.213(8) . ?
N1 C1 1.499(7) . ?
N1 C8 1.502(9) . ?
N1 C14 1.492(10) . ?
N2 C9 1.314(9) . ?
N2 C13 1.384(11) . ?
N3 C15 1.329(11) . ?
N3 C16 1.327(10) . ?
C1 C2 1.386(9) . ?
C1 C6 1.376(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(9) 2_646 ?
C3 C2 1.396(9) 2_656 ?
C3 C4 1.361(9) 2_656 ?
C3 C20 1.515(9) . ?
C4 C3 1.361(9) 2_646 ?
C4 H4 0.9500 . ?
C4 C5 1.383(9) . ?
C5 C6 1.369(9) . ?
C5 C7 1.508(9) 3_757 ?
C6 H6 0.9500 . ?
C7 C5 1.508(9) 3_757 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.486(12) . ?
C9 C12 1.396(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(15) . ?
C10 C13 1.342(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.436(16) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.492(12) . ?
C15 C19 1.403(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.350(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(18) . ?
C19 H19 0.9500 . ?
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
C6 H6 O1 0.95 2.36 3.278(8) 163.6 .
C14 H14B O4 0.99 2.61 3.268(10) 123.9 .
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
Zn1 O1 C7 O2 17.8(17) . . . . ?
Zn1 O1 C7 C5 -178.9(7) . . . 3_757 ?
Zn1 O3 C20 O4 5.6(12) . . . . ?
Zn1 O3 C20 C3 -177.6(5) . . . . ?
Zn1 N1 C1 C2 177.3(5) . . . . ?
Zn1 N1 C1 C6 -3.7(9) . . . . ?
Zn1 N1 C8 C9 -39.1(7) . . . . ?
Zn1 N1 C14 C15 39.2(7) . . . . ?
Zn1 N2 C9 C8 -6.9(9) . . . . ?
Zn1 N2 C9 C12 175.9(7) . . . . ?
Zn1 N2 C13 C10 178.9(8) . . . . ?
Zn1 N3 C15 C14 1.9(9) . . . . ?
Zn1 N3 C15 C19 175.2(7) . . . . ?
Zn1 N3 C16 C17 -174.7(8) . . . . ?
N1 C1 C2 C3 179.2(7) . . . 2_646 ?
N1 C1 C6 C5 -177.9(7) . . . . ?
N1 C8 C9 N2 34.0(10) . . . . ?
N1 C8 C9 C12 -148.6(7) . . . . ?
N1 C14 C15 N3 -30.7(10) . . . . ?
N1 C14 C15 C19 156.1(8) . . . . ?
N2 C9 C12 C11 4.6(14) . . . . ?
N3 C15 C19 C18 0.9(16) . . . . ?
N3 C16 C17 C18 -1.2(19) . . . . ?
C1 N1 C8 C9 86.3(7) . . . . ?
C1 N1 C14 C15 -88.1(7) . . . . ?
C2 C1 C6 C5 1.1(12) . . . . ?
C2 C3 C20 O3 8.4(11) 2_656 . . . ?
C2 C3 C20 O4 -174.7(8) 2_656 . . . ?
C3 C4 C5 C6 3.2(13) 2_646 . . . ?
C3 C4 C5 C7 178.5(9) 2_646 . . 3_757 ?
C4 C3 C20 O3 -173.0(8) 2_656 . . . ?
C4 C3 C20 O4 3.9(13) 2_656 . . . ?
C4 C5 C6 C1 -2.8(12) . . . . ?
C6 C1 C2 C3 0.3(12) . . . 2_646 ?
C7 C5 C6 C1 -177.9(8) 3_757 . . . ?
C8 N1 C1 C2 61.9(9) . . . . ?
C8 N1 C1 C6 -119.2(8) . . . . ?
C8 N1 C14 C15 148.4(6) . . . . ?
C8 C9 C12 C11 -172.5(8) . . . . ?
C9 N2 C13 C10 -3.6(13) . . . . ?
C10 C11 C12 C9 -2.8(16) . . . . ?
C11 C10 C13 N2 5.2(16) . . . . ?
C13 N2 C9 C8 175.6(7) . . . . ?
C13 N2 C9 C12 -1.7(12) . . . . ?
C13 C10 C11 C12 -1.8(17) . . . . ?
C14 N1 C1 C2 -63.9(9) . . . . ?
C14 N1 C1 C6 115.0(8) . . . . ?
C14 N1 C8 C9 -149.0(7) . . . . ?
C14 C15 C19 C18 173.7(11) . . . . ?
C15 N3 C16 C17 -1.1(13) . . . . ?
C16 N3 C15 C14 -172.0(7) . . . . ?
C16 N3 C15 C19 1.3(12) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C17 C18 C19 C15 -3(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 -0.100 -0.558 0.671 889.0 183.4 H2O
