#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:38:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707387.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_7707387
loop_
_publ_author_name
'Dissem, Nour'
'Essalhi, Mohamed'
'Ferhi, Najmeddine'
'Abidi, Adela'
'Maris, Thierry'
'Duong, Adam'
_publ_section_title
;
 Flexible and porous 2D layered structures based on mixed-linker
 metal-organic frameworks for gas sorption studies.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8727
_journal_page_last               8735
_journal_paper_doi               10.1039/d1dt00426c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C44 H44 N4 O8 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H58 N6 O10 Zn'
_chemical_formula_weight         968.39
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.957(13)
_cell_angle_beta                 99.778(13)
_cell_angle_gamma                110.086(13)
_cell_formula_units_Z            1
_cell_length_a                   8.1297(17)
_cell_length_b                   10.1868(19)
_cell_length_c                   15.619(3)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.433
_cell_measurement_theta_min      2.906
_cell_volume                     1182.4(4)
_computing_cell_refinement
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12885
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.446
_diffrn_reflns_theta_min         2.907
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.1851
_exptl_absorpt_correction_T_min  0.0664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1369 before and 0.0684 after correction. The Ratio of minimum to maximum transmission is 0.3587. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0512
_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)+(0.1093P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3686
_reflns_number_total             4166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00426c2.cif
_cod_data_source_block           ada220
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 

 Adding full bibliography for 7707385--7707390.cif.
;
_cod_database_code               7707387
_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   0.906
_shelx_estimated_absorpt_t_min   0.863
_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 C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C1A(H1A)
2.d Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_original_sample_id ND-ZN-MOF
_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
Zn1 Zn 0.000000 0.500000 0.000000 0.03145(16) Uani 1 2 d S T P . .
O1 O 0.4201(2) 0.65511(18) 0.83353(11) 0.0437(4) Uani 1 1 d . . . . .
O2 O 0.5639(2) 0.87280(17) 0.91148(10) 0.0380(3) Uani 1 1 d . . . . .
H2 H 0.501281 0.838842 0.947522 0.057 Uiso 1 1 calc GR . . . .
O3 O 0.37778(19) 0.78332(16) 0.02541(9) 0.0357(3) Uani 1 1 d . . . . .
O4 O 0.2790(2) 0.57843(16) 0.07568(10) 0.0358(3) Uani 1 1 d . . . . .
N1 N -0.0123(2) 0.70372(19) 0.01690(13) 0.0374(4) Uani 1 1 d . . . . .
H1 H 0.112640 0.773371 0.039472 0.045 Uiso 1 1 calc R . . . .
N2 N -0.0774(2) 0.4823(2) 0.12057(12) 0.0380(4) Uani 1 1 d . . . . .
H2A H -0.209466 0.427501 0.107661 0.046 Uiso 1 1 calc R . . . .
C1 C 0.5257(3) 0.7757(2) 0.84193(14) 0.0351(4) Uani 1 1 d . . . . .
C2 C 0.6285(3) 0.8269(2) 0.77325(13) 0.0333(4) Uani 1 1 d . . . . .
C3 C 0.7371(3) 0.9685(2) 0.77974(13) 0.0347(4) Uani 1 1 d . . . . .
H3 H 0.744390 1.035521 0.827863 0.042 Uiso 1 1 calc R . . . .
C4 C 0.8350(3) 1.0117(2) 0.71548(14) 0.0342(4) Uani 1 1 d . . . . .
H4 H 0.908121 1.108541 0.719873 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8269(3) 0.9144(2) 0.64470(13) 0.0329(4) Uani 1 1 d . . . . .
C6 C 0.7157(3) 0.7725(2) 0.63821(13) 0.0341(4) Uani 1 1 d . . . . .
H6 H 0.707668 0.705350 0.590018 0.041 Uiso 1 1 calc R . . . .
C7 C 0.6176(3) 0.7298(2) 0.70185(14) 0.0350(4) Uani 1 1 d . . . . .
H7 H 0.542016 0.633519 0.696790 0.042 Uiso 1 1 calc R . . . .
C8 C 0.9233(3) 0.9587(2) 0.57319(13) 0.0318(4) Uani 1 1 d . . . . .
C9 C 0.8296(3) 0.9036(2) 0.48610(14) 0.0326(4) Uani 1 1 d . . . . .
H9 H 0.711115 0.836056 0.476586 0.039 Uiso 1 1 calc R . . . .
C10 C 0.8999(3) 0.9421(2) 0.41278(13) 0.0324(4) Uani 1 1 d . . . . .
C11 C 0.7791(3) 0.8806(2) 0.32513(13) 0.0321(4) Uani 1 1 d . . . . .
C12 C 0.7542(3) 0.9659(2) 0.26216(14) 0.0342(4) Uani 1 1 d . . . . .
H12 H 0.822552 1.064580 0.273752 0.041 Uiso 1 1 calc R . . . .
C13 C 0.6314(3) 0.9082(2) 0.18339(13) 0.0334(4) Uani 1 1 d . . . . .
H13 H 0.616451 0.967346 0.141275 0.040 Uiso 1 1 calc R . . . .
C14 C 0.5290(3) 0.7634(2) 0.16527(13) 0.0319(4) Uani 1 1 d . . . . .
C15 C 0.5550(3) 0.6773(2) 0.22686(13) 0.0335(4) Uani 1 1 d . . . . .
H15 H 0.487627 0.578455 0.214691 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6784(3) 0.7350(2) 0.30574(13) 0.0334(4) Uani 1 1 d . . . . .
H16 H 0.694969 0.675270 0.347168 0.040 Uiso 1 1 calc R . . . .
C17 C 0.3865(3) 0.7037(2) 0.08182(13) 0.0321(4) Uani 1 1 d . . . . .
C18 C -0.0486(3) 0.6278(3) 0.15872(15) 0.0440(5) Uani 1 1 d . . . . .
H18A H 0.080313 0.679744 0.184596 0.053 Uiso 1 1 calc R . . . .
H18B H -0.116027 0.625674 0.206074 0.053 Uiso 1 1 calc R . . . .
C19 C -0.1120(3) 0.7027(3) 0.08726(17) 0.0446(5) Uani 1 1 d . . . . .
H19A H -0.241996 0.653065 0.063032 0.053 Uiso 1 1 calc R . . . .
H19B H -0.091560 0.801030 0.112380 0.053 Uiso 1 1 calc R . . . .
C20 C -0.0882(3) 0.7447(2) -0.06506(17) 0.0442(5) Uani 1 1 d . . . . .
H20A H -0.086671 0.842022 -0.052125 0.053 Uiso 1 1 calc R . . . .
H20B H -0.214515 0.680415 -0.086700 0.053 Uiso 1 1 calc R . . . .
C21 C 0.0161(3) 0.7386(3) -0.13658(17) 0.0476(6) Uani 1 1 d . . . . .
H21A H 0.145262 0.789560 -0.110689 0.057 Uiso 1 1 calc R . . . .
H21B H -0.018616 0.790615 -0.182760 0.057 Uiso 1 1 calc R . . . .
C22 C 0.0088(3) 0.4090(3) 0.18057(15) 0.0457(5) Uani 1 1 d . . . . .
H22A H -0.043364 0.400744 0.233608 0.055 Uiso 1 1 calc R . . . .
H22B H 0.138474 0.466022 0.199539 0.055 Uiso 1 1 calc R . . . .
O1A O 0.6965(3) 0.5306(2) 0.46490(12) 0.0514(4) Uani 1 1 d . . . . .
N1A N 0.7436(3) 0.3325(3) 0.4997(2) 0.0593(6) Uani 1 1 d . . . . .
C1A C 0.6871(4) 0.4398(3) 0.51099(18) 0.0474(5) Uani 1 1 d . . . . .
H1A H 0.634184 0.445654 0.560237 0.057 Uiso 1 1 calc R . . . .
C2A C 0.8219(5) 0.3135(5) 0.4257(3) 0.0807(11) Uani 1 1 d . . . . .
H2AA H 0.744537 0.225117 0.386905 0.121 Uiso 1 1 calc GR . . . .
H2AB H 0.940384 0.309363 0.446669 0.121 Uiso 1 1 calc GR . . . .
H2AC H 0.834051 0.393155 0.393076 0.121 Uiso 1 1 calc GR . . . .
C3A C 0.7271(7) 0.2321(5) 0.5628(4) 0.0978(15) Uani 1 1 d . . . . .
H3AA H 0.846083 0.232651 0.588400 0.147 Uiso 1 1 calc GR . . . .
H3AB H 0.650361 0.136781 0.532514 0.147 Uiso 1 1 calc GR . . . .
H3AC H 0.673754 0.259991 0.609686 0.147 Uiso 1 1 calc GR . . . .
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'
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'
Zn Zn -1.5491 0.6778 '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
O4 Zn1 O4 180.0 . 2_565 ?
N1 Zn1 O4 91.95(7) 2_565 2_565 ?
N1 Zn1 O4 88.05(7) 2_565 . ?
N1 Zn1 O4 88.05(7) . 2_565 ?
N1 Zn1 O4 91.95(7) . . ?
N1 Zn1 N1 180.0 2_565 . ?
N2 Zn1 O4 93.20(7) . 2_565 ?
N2 Zn1 O4 86.80(7) . . ?
N2 Zn1 O4 93.20(7) 2_565 . ?
N2 Zn1 O4 86.80(7) 2_565 2_565 ?
N2 Zn1 N1 85.37(8) 2_565 2_565 ?
N2 Zn1 N1 94.63(8) . 2_565 ?
N2 Zn1 N1 94.63(8) 2_565 . ?
N2 Zn1 N1 85.37(8) . . ?
N2 Zn1 N2 180.0 2_565 . ?
C1 O2 H2 109.5 . . ?
C17 O4 Zn1 123.51(13) . . ?
Zn1 N1 H1 107.8 . . ?
C19 N1 Zn1 104.68(14) . . ?
C19 N1 H1 107.8 . . ?
C19 N1 C20 114.39(19) . . ?
C20 N1 Zn1 114.00(15) . . ?
C20 N1 H1 107.8 . . ?
Zn1 N2 H2A 107.2 . . ?
C18 N2 Zn1 105.08(14) . . ?
C18 N2 H2A 107.2 . . ?
C18 N2 C22 113.58(19) . . ?
C22 N2 Zn1 115.99(15) . . ?
C22 N2 H2A 107.2 . . ?
O1 C1 O2 124.57(19) . . ?
O1 C1 C2 122.0(2) . . ?
O2 C1 C2 113.47(18) . . ?
C3 C2 C1 121.49(19) . . ?
C3 C2 C7 119.55(19) . . ?
C7 C2 C1 118.94(19) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.84(19) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.80(19) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.94(19) . . ?
C4 C5 C8 121.87(19) . . ?
C6 C5 C8 119.07(19) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.21(19) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.65(19) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C5 117.84(19) . . ?
C9 C8 C10 117.98(19) . 2_776 ?
C10 C8 C5 124.10(19) 2_776 . ?
C8 C9 H9 118.0 . . ?
C10 C9 C8 123.91(19) . . ?
C10 C9 H9 118.0 . . ?
C8 C10 C11 124.70(18) 2_776 . ?
C9 C10 C8 118.11(19) . 2_776 ?
C9 C10 C11 117.12(19) . . ?
C12 C11 C10 121.54(18) . . ?
C12 C11 C16 118.39(19) . . ?
C16 C11 C10 119.96(18) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.78(19) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.48(19) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C17 119.81(18) . . ?
C15 C14 C13 119.15(19) . . ?
C15 C14 C17 120.98(18) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.39(19) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.80(19) . . ?
C15 C16 H16 119.6 . . ?
O3 C17 O4 124.56(19) . . ?
O3 C17 C14 118.37(18) . . ?
O4 C17 C14 116.98(17) . . ?
N2 C18 H18A 109.8 . . ?
N2 C18 H18B 109.8 . . ?
N2 C18 C19 109.46(18) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
N1 C19 C18 109.24(19) . . ?
N1 C19 H19A 109.8 . . ?
N1 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N1 C20 H20A 109.2 . . ?
N1 C20 H20B 109.2 . . ?
N1 C20 C21 112.08(19) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C20 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
C20 C21 C22 116.37(19) . 2_565 ?
H21A C21 H21B 107.3 . . ?
C22 C21 H21A 108.2 2_565 . ?
C22 C21 H21B 108.2 2_565 . ?
N2 C22 C21 111.78(19) . 2_565 ?
N2 C22 H22A 109.3 . . ?
N2 C22 H22B 109.3 . . ?
C21 C22 H22A 109.3 2_565 . ?
C21 C22 H22B 109.3 2_565 . ?
H22A C22 H22B 107.9 . . ?
C1A N1A C2A 120.5(3) . . ?
C1A N1A C3A 120.3(3) . . ?
C2A N1A C3A 119.2(3) . . ?
O1A C1A N1A 126.6(3) . . ?
O1A C1A H1A 116.7 . . ?
N1A C1A H1A 116.7 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1A C3A H3AA 109.5 . . ?
N1A C3A H3AB 109.5 . . ?
N1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
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 O4 2.2046(15) 2_565 ?
Zn1 O4 2.2046(15) . ?
Zn1 N1 2.1080(18) . ?
Zn1 N1 2.1080(18) 2_565 ?
Zn1 N2 2.0876(18) 2_565 ?
Zn1 N2 2.0876(18) . ?
O1 C1 1.213(3) . ?
O2 H2 0.8400 . ?
O2 C1 1.321(3) . ?
O3 C17 1.257(3) . ?
O4 C17 1.259(3) . ?
N1 H1 1.0000 . ?
N1 C19 1.471(3) . ?
N1 C20 1.481(3) . ?
N2 H2A 1.0000 . ?
N2 C18 1.472(3) . ?
N2 C22 1.478(3) . ?
C1 C2 1.491(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(3) . ?
C5 C6 1.401(3) . ?
C5 C8 1.486(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(3) . ?
C8 C10 1.411(3) 2_776 ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C10 C11 1.485(3) . ?
C11 C12 1.402(3) . ?
C11 C16 1.402(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(3) . ?
C14 C15 1.394(3) . ?
C14 C17 1.509(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.522(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(4) 2_565 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O1A C1A 1.210(3) . ?
N1A C1A 1.333(4) . ?
N1A C2A 1.440(5) . ?
N1A C3A 1.471(5) . ?
C1A H1A 0.9500 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
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
O2 H2 O3 0.84 1.72 2.556(2) 175.3 1_556 yes
N1 H1 O3 1.00 2.17 2.967(2) 135.3 . yes
N2 H2A O1 1.00 2.04 2.899(3) 142.7 2_566 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
Zn1 O4 C17 O3 -26.5(3) . . . . ?
Zn1 O4 C17 C14 150.07(13) . . . . ?
Zn1 N1 C19 C18 41.66(19) . . . . ?
Zn1 N1 C20 C21 -57.5(2) . . . . ?
Zn1 N2 C18 C19 41.9(2) . . . . ?
Zn1 N2 C22 C21 -55.1(2) . . . 2_565 ?
O1 C1 C2 C3 174.1(2) . . . . ?
O1 C1 C2 C7 -7.0(3) . . . . ?
O2 C1 C2 C3 -7.0(3) . . . . ?
O2 C1 C2 C7 171.91(18) . . . . ?
N1 C20 C21 C22 73.0(3) . . . 2_565 ?
N2 C18 C19 N1 -58.8(2) . . . . ?
C1 C2 C3 C4 178.24(19) . . . . ?
C1 C2 C7 C6 -177.85(18) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C2 C7 C6 1.1(3) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C3 C4 C5 C8 177.18(18) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C4 C5 C8 C9 -134.3(2) . . . . ?
C4 C5 C8 C10 42.5(3) . . . 2_776 ?
C5 C6 C7 C2 -0.3(3) . . . . ?
C5 C8 C9 C10 176.23(18) . . . . ?
C6 C5 C8 C9 41.7(3) . . . . ?
C6 C5 C8 C10 -141.6(2) . . . 2_776 ?
C7 C2 C3 C4 -0.6(3) . . . . ?
C8 C5 C6 C7 -176.87(18) . . . . ?
C8 C9 C10 C8 0.7(3) . . . 2_776 ?
C8 C9 C10 C11 -176.32(19) . . . . ?
C8 C10 C11 C12 -48.5(3) 2_776 . . . ?
C8 C10 C11 C16 135.4(2) 2_776 . . . ?
C9 C10 C11 C12 128.3(2) . . . . ?
C9 C10 C11 C16 -47.7(3) . . . . ?
C10 C8 C9 C10 -0.7(3) 2_776 . . . ?
C10 C11 C12 C13 -175.21(19) . . . . ?
C10 C11 C16 C15 175.10(19) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C11 C16 C15 -1.1(3) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C12 C13 C14 C17 175.76(18) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C13 C14 C17 O3 8.3(3) . . . . ?
C13 C14 C17 O4 -168.46(18) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C15 C14 C17 O3 -174.62(18) . . . . ?
C15 C14 C17 O4 8.6(3) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
C17 C14 C15 C16 -175.89(18) . . . . ?
C18 N2 C22 C21 -176.97(18) . . . 2_565 ?
C19 N1 C20 C21 -177.89(18) . . . . ?
C20 N1 C19 C18 167.14(18) . . . . ?
C22 N2 C18 C19 169.67(18) . . . . ?
C2A N1A C1A O1A -1.4(5) . . . . ?
C3A N1A C1A O1A 178.4(3) . . . . ?
