#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:38:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707385.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_7707385
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(C H2 Cl2)'
_chemical_formula_sum            'C46 H48 Cl4 N4 O8 Zn'
_chemical_formula_weight         992.05
_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             2020-02-07
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                96.284(4)
_cell_angle_beta                 99.271(4)
_cell_angle_gamma                110.636(4)
_cell_formula_units_Z            1
_cell_length_a                   8.2596(5)
_cell_length_b                   9.9708(6)
_cell_length_c                   15.6266(9)
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.978
_cell_measurement_theta_min      2.913
_cell_volume                     1169.21(13)
_computing_cell_refinement
;
SAINT (2017) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2017) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_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 2014/5 (Sheldrick, 2014)'
_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 0.957
_diffrn_measured_fraction_theta_max 0.946
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10190
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.062
_diffrn_reflns_theta_min         2.913
_diffrn_source                   'Microfocus Source'
_diffrn_source_current           0.65
_diffrn_source_power             0.02912
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_source_voltage           44.8
_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.8698.
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    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.894
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0534
_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)+(0.0679P)²+1.4452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3727
_reflns_number_total             4192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00426c2.cif
_cod_data_source_block           ada256
_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_original_cell_volume        1169.21(12)
_cod_database_code               7707385
_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   0.809
_shelx_estimated_absorpt_t_min   0.693
_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
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), C1A(H1AA,H1AB)
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)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 1.000000 1.000000 1.000000 0.01961(16) Uani 1 2 d S . P . .
O1 O 0.5732(3) 0.8534(2) 0.16626(14) 0.0308(5) Uani 1 1 d . . . . .
O2 O 0.4327(3) 0.6248(2) 0.09106(13) 0.0267(4) Uani 1 1 d . . . . .
H2 H 0.486034 0.658355 0.053523 0.040 Uiso 1 1 calc R U . . .
O3 O 0.6139(2) 0.7128(2) 0.97518(12) 0.0231(4) Uani 1 1 d . . . . .
O4 O 0.7235(2) 0.9207(2) 0.92536(13) 0.0237(4) Uani 1 1 d . . . . .
N1 N 1.0752(3) 1.0332(3) 0.88042(16) 0.0310(6) Uani 1 1 d . . . . .
H1 H 1.203621 1.087642 0.894124 0.037 Uiso 1 1 calc R U . . .
N2 N 1.0090(3) 0.7913(3) 0.96988(18) 0.0312(6) Uani 1 1 d . . . . .
H2A H 0.887395 0.721520 0.946465 0.037 Uiso 1 1 calc R U . . .
C1 C 0.4697(4) 0.7288(3) 0.15935(18) 0.0229(6) Uani 1 1 d . . . . .
C2 C 0.3689(4) 0.6795(3) 0.22893(18) 0.0221(6) Uani 1 1 d . . . . .
C3 C 0.3631(4) 0.7825(3) 0.29448(18) 0.0249(6) Uani 1 1 d . . . . .
H3 H 0.425426 0.880942 0.295882 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2655(4) 0.7402(3) 0.35770(18) 0.0244(6) Uani 1 1 d . . . . .
H4 H 0.261376 0.810474 0.400736 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1725(3) 0.5920(3) 0.35736(18) 0.0227(6) Uani 1 1 d . . . . .
C6 C 0.1818(4) 0.4891(3) 0.29227(18) 0.0253(6) Uani 1 1 d . . . . .
H6 H 0.122634 0.390490 0.291858 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2777(4) 0.5313(3) 0.22831(18) 0.0243(6) Uani 1 1 d . . . . .
H7 H 0.281463 0.461354 0.184977 0.029 Uiso 1 1 calc R U . . .
C8 C 0.0762(4) 0.5455(3) 0.42822(18) 0.0243(6) Uani 1 1 d . . . . .
C9 C 0.1677(4) 0.6033(3) 0.51519(18) 0.0253(6) Uani 1 1 d . . . . .
H9 H 0.281411 0.673964 0.525411 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0973(4) 0.5606(3) 0.58791(18) 0.0239(6) Uani 1 1 d . . . . .
C11 C 0.2161(4) 0.6209(3) 0.67679(18) 0.0229(6) Uani 1 1 d . . . . .
C12 C 0.2369(4) 0.5304(3) 0.73619(18) 0.0232(6) Uani 1 1 d . . . . .
H12 H 0.167329 0.431418 0.722545 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3603(4) 0.5865(3) 0.81539(18) 0.0219(6) Uani 1 1 d . . . . .
H13 H 0.371805 0.525114 0.854663 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4672(3) 0.7342(3) 0.83650(17) 0.0200(5) Uani 1 1 d . . . . .
C15 C 0.4453(4) 0.8256(3) 0.77805(18) 0.0220(6) Uani 1 1 d . . . . .
H15 H 0.514771 0.924669 0.791890 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3204(4) 0.7697(3) 0.69944(18) 0.0238(6) Uani 1 1 d . . . . .
H16 H 0.305822 0.831929 0.661291 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6104(3) 0.7947(3) 0.91961(17) 0.0204(5) Uani 1 1 d . . . . .
C18 C 0.9932(4) 1.1195(4) 0.8287(2) 0.0425(9) Uani 1 1 d . . . . .
H18A H 0.867415 1.062921 0.807865 0.051 Uiso 1 1 calc R U . . .
H18B H 1.045014 1.136673 0.777568 0.051 Uiso 1 1 calc R U . . .
C19 C 1.0434(4) 0.8889(4) 0.8331(2) 0.0403(8) Uani 1 1 d . . . . .
H19A H 1.107417 0.897699 0.785783 0.048 Uiso 1 1 calc R U . . .
H19B H 0.918046 0.838226 0.807394 0.048 Uiso 1 1 calc R U . . .
C20 C 1.1051(4) 0.8038(4) 0.8968(2) 0.0415(9) Uani 1 1 d . . . . .
H20A H 1.083723 0.707277 0.865953 0.050 Uiso 1 1 calc R U . . .
H20B H 1.231431 0.852804 0.920567 0.050 Uiso 1 1 calc R U . . .
C21 C 1.0853(4) 0.7414(4) 1.0453(3) 0.0413(9) Uani 1 1 d . . . . .
H21A H 1.207457 0.806925 1.068186 0.050 Uiso 1 1 calc R U . . .
H21B H 1.084318 0.645193 1.026178 0.050 Uiso 1 1 calc R U . . .
C22 C 0.9819(5) 0.7357(4) 1.1183(3) 0.0463(10) Uani 1 1 d . . . . .
H22A H 0.856912 0.685038 1.091932 0.056 Uiso 1 1 calc R U . . .
H22B H 1.015115 0.677765 1.158603 0.056 Uiso 1 1 calc R U . . .
Cl1A Cl 0.1685(2) 0.15513(18) 0.59105(10) 0.0930(5) Uani 1 1 d . . . . .
Cl2A Cl 0.3195(2) 0.2334(3) 0.43961(10) 0.1506(11) Uani 1 1 d . . . . .
C1A C 0.3028(8) 0.2914(7) 0.5462(4) 0.0855(18) Uani 1 1 d . . . . .
H1AA H 0.420331 0.332056 0.583978 0.103 Uiso 1 1 calc R U . . .
H1AB H 0.256840 0.368469 0.545150 0.103 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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_777 . ?
N1 Zn1 O4 86.91(9) 2_777 2_777 ?
N1 Zn1 O4 86.91(8) . . ?
N1 Zn1 O4 93.09(9) . 2_777 ?
N1 Zn1 O4 93.09(9) 2_777 . ?
N1 Zn1 N1 180.0 . 2_777 ?
N1 Zn1 N2 94.48(11) 2_777 . ?
N1 Zn1 N2 85.52(11) 2_777 2_777 ?
N1 Zn1 N2 94.48(11) . 2_777 ?
N1 Zn1 N2 85.52(11) . . ?
N2 Zn1 O4 91.16(9) . . ?
N2 Zn1 O4 88.84(9) . 2_777 ?
N2 Zn1 O4 91.16(9) 2_777 2_777 ?
N2 Zn1 O4 88.84(9) 2_777 . ?
N2 Zn1 N2 180.00(15) . 2_777 ?
C1 O2 H2 109.5 . . ?
C17 O4 Zn1 124.82(18) . . ?
Zn1 N1 H1 107.0 . . ?
C18 N1 Zn1 115.5(2) . . ?
C18 N1 H1 107.0 . . ?
C19 N1 Zn1 105.6(2) . . ?
C19 N1 H1 107.0 . . ?
C19 N1 C18 114.3(3) . . ?
Zn1 N2 H2A 107.9 . . ?
C20 N2 Zn1 103.6(2) . . ?
C20 N2 H2A 107.9 . . ?
C21 N2 Zn1 114.4(2) . . ?
C21 N2 H2A 107.9 . . ?
C21 N2 C20 114.7(3) . . ?
O1 C1 O2 124.6(3) . . ?
O1 C1 C2 122.2(3) . . ?
O2 C1 C2 113.2(2) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C7 119.3(3) . . ?
C7 C2 C1 121.2(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C8 120.7(3) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C8 120.7(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C5 117.6(2) . . ?
C9 C8 C10 118.7(3) . 2_566 ?
C10 C8 C5 123.5(2) 2_566 . ?
C8 C9 H9 118.3 . . ?
C8 C9 C10 123.4(3) . . ?
C10 C9 H9 118.3 . . ?
C8 C10 C11 124.3(3) 2_566 . ?
C9 C10 C8 117.9(3) . 2_566 ?
C9 C10 C11 117.5(2) . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 C16 118.5(3) . . ?
C16 C11 C10 119.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 C17 120.9(2) . . ?
C15 C14 C17 119.9(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
O3 C17 C14 118.0(2) . . ?
O4 C17 O3 125.0(2) . . ?
O4 C17 C14 116.9(2) . . ?
N1 C18 H18A 109.0 . . ?
N1 C18 H18B 109.0 . . ?
N1 C18 C22 113.0(3) . 2_777 ?
H18A C18 H18B 107.8 . . ?
C22 C18 H18A 109.0 2_777 . ?
C22 C18 H18B 109.0 2_777 . ?
N1 C19 H19A 109.9 . . ?
N1 C19 H19B 109.9 . . ?
N1 C19 C20 109.0(3) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
N2 C20 C19 110.2(3) . . ?
N2 C20 H20A 109.6 . . ?
N2 C20 H20B 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N2 C21 H21A 109.4 . . ?
N2 C21 H21B 109.4 . . ?
N2 C21 C22 111.4(3) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C18 C22 C21 116.4(3) 2_777 . ?
C18 C22 H22A 108.2 2_777 . ?
C18 C22 H22B 108.2 2_777 . ?
C21 C22 H22A 108.2 . . ?
C21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
Cl1A C1A Cl2A 113.8(4) . . ?
Cl1A C1A H1AA 108.8 . . ?
Cl1A C1A H1AB 108.8 . . ?
Cl2A C1A H1AA 108.8 . . ?
Cl2A C1A H1AB 108.8 . . ?
H1AA C1A H1AB 107.7 . . ?
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 O4 2.2061(19) . ?
Zn1 O4 2.2061(19) 2_777 ?
Zn1 N1 2.086(2) . ?
Zn1 N1 2.086(2) 2_777 ?
Zn1 N2 2.112(2) . ?
Zn1 N2 2.112(2) 2_777 ?
O1 C1 1.216(3) . ?
O2 H2 0.8200 . ?
O2 C1 1.318(3) . ?
O3 C17 1.259(3) . ?
O4 C17 1.257(3) . ?
N1 H1 0.9800 . ?
N1 C18 1.496(4) . ?
N1 C19 1.457(5) . ?
N2 H2A 0.9800 . ?
N2 C20 1.484(4) . ?
N2 C21 1.465(4) . ?
C1 C2 1.496(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.400(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(4) . ?
C5 C6 1.395(4) . ?
C5 C8 1.487(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(4) . ?
C8 C10 1.412(4) 2_566 ?
C9 H9 0.9300 . ?
C9 C10 1.398(4) . ?
C10 C11 1.488(4) . ?
C11 C12 1.395(4) . ?
C11 C16 1.399(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(4) . ?
C14 C15 1.394(4) . ?
C14 C17 1.510(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C22 1.512(6) 2_777 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.517(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.525(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
Cl1A C1A 1.721(6) . ?
Cl2A C1A 1.746(6) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
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 24.9(4) . . . . ?
Zn1 O4 C17 C14 -150.73(18) . . . . ?
Zn1 N1 C18 C22 53.3(3) . . . 2_777 ?
Zn1 N1 C19 C20 -42.3(3) . . . . ?
Zn1 N2 C20 C19 -41.1(3) . . . . ?
Zn1 N2 C21 C22 58.9(3) . . . . ?
O1 C1 C2 C3 13.7(4) . . . . ?
O1 C1 C2 C7 -167.5(3) . . . . ?
O2 C1 C2 C3 -165.5(2) . . . . ?
O2 C1 C2 C7 13.3(4) . . . . ?
N1 C19 C20 N2 58.9(3) . . . . ?
N2 C21 C22 C18 -73.6(4) . . . 2_777 ?
C1 C2 C3 C4 177.6(3) . . . . ?
C1 C2 C7 C6 -178.3(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C3 C4 C5 C8 176.3(3) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C4 C5 C8 C9 -49.7(4) . . . . ?
C4 C5 C8 C10 134.7(3) . . . 2_566 ?
C5 C6 C7 C2 0.7(4) . . . . ?
C5 C8 C9 C10 -175.1(3) . . . . ?
C6 C5 C8 C9 126.2(3) . . . . ?
C6 C5 C8 C10 -49.4(4) . . . 2_566 ?
C7 C2 C3 C4 -1.3(4) . . . . ?
C8 C5 C6 C7 -177.1(3) . . . . ?
C8 C9 C10 C8 -0.7(5) . . . 2_566 ?
C8 C9 C10 C11 174.2(3) . . . . ?
C8 C10 C11 C12 45.9(4) 2_566 . . . ?
C8 C10 C11 C16 -139.2(3) 2_566 . . . ?
C9 C10 C11 C12 -128.6(3) . . . . ?
C9 C10 C11 C16 46.3(4) . . . . ?
C10 C8 C9 C10 0.7(5) 2_566 . . . ?
C10 C11 C12 C13 173.9(3) . . . . ?
C10 C11 C16 C15 -173.2(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C11 C16 C15 1.8(4) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C12 C13 C14 C17 -175.8(2) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C13 C14 C17 O3 -10.0(4) . . . . ?
C13 C14 C17 O4 165.9(2) . . . . ?
C14 C15 C16 C11 -0.8(4) . . . . ?
C15 C14 C17 O3 172.5(2) . . . . ?
C15 C14 C17 O4 -11.6(4) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C17 C14 C15 C16 176.6(2) . . . . ?
C18 N1 C19 C20 -170.3(3) . . . . ?
C19 N1 C18 C22 176.1(3) . . . 2_777 ?
C20 N2 C21 C22 178.4(3) . . . . ?
C21 N2 C20 C19 -166.6(3) . . . . ?
