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#$Date: 2023-05-18 02:05:53 +0300 (Thu, 18 May 2023) $
#$Revision: 283841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713073.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_7713073
loop_
_publ_author_name
'Ghosh, Kowsik'
'Ovchinnikov, Alexander'
'Baitinger, Michael'
'Krnel, Mitja'
'Burkhardt, Ulrich'
'Grin, Yuri'
'Bobev, Svilen'
_publ_section_title
;
 Lithium metal atoms fill vacancies in the germanium network of a type-I
 clathrate: Synthesis and structural characterization of Ba8Li5Ge41
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01168B
_journal_year                    2023
_chemical_formula_moiety         'C22 H26 N4 O2 Zn, C5 H5 N'
_chemical_formula_sum            'C27 H31 N5 O2 Zn'
_chemical_formula_weight         522.94
_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             2022-06-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                93.987(2)
_cell_angle_beta                 111.8620(10)
_cell_angle_gamma                115.4340(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7763(3)
_cell_length_b                   11.2517(3)
_cell_length_c                   12.6240(3)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    110.0(1)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.56
_cell_volume                     1233.90(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.0(1)
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans''
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.339
_diffrn_source                   'X-ray tube'
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_source_voltage           20.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.6202
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0401 before and 0.0347 after correction.
The Ratio of minimum to maximum transmission is 0.9273.
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    1.407
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of cyclohexane and pyridine  by slow evaporation'
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.266
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+0.8277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5056
_reflns_number_total             5666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01168b2.cif
_cod_data_source_block           compound_2d
_cod_database_code               7713073
_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   0.771
_shelx_estimated_absorpt_t_min   0.751
_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), C9(H9A,H9B), C10(H10A,H10B), C9A(H9AA,H9AB), C11(H11A,H11B),
 C8A(H8AA,H8AB), C11A(H11C,H11D), C10A(H10C,H10D)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C7A(H7A), C7(H7), C4(H4), C5(H5), C3(H3), C5A(H5A),
 C6(H6), C14(H), C6A(H6A), C13(HA), C15(HB), C12(HC), C16(HD)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder oil'
_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 0.76055(2) 0.25238(2) 0.50792(2) 0.01305(5) Uani 1 1 d . . . . .
O1 O 0.88347(11) 0.34436(10) 0.67627(8) 0.0172(2) Uani 1 1 d . . . . .
O1A O 0.78788(11) 0.10884(10) 0.44252(9) 0.0163(2) Uani 1 1 d . . . . .
N2 N 0.35988(12) 0.07588(12) 0.35547(10) 0.0138(2) Uani 1 1 d . . . . .
N2A N 0.81106(13) 0.55012(12) 0.42359(10) 0.0140(2) Uani 1 1 d . . . . .
N1A N 0.81438(12) 0.34528(11) 0.38926(10) 0.0126(2) Uani 1 1 d . . . . .
N1 N 0.57558(13) 0.18784(11) 0.53967(9) 0.0124(2) Uani 1 1 d . . . . .
C3A C 0.83390(16) 0.04198(14) 0.28440(13) 0.0174(3) Uani 1 1 d . . . . .
H3A H 0.822616 -0.040444 0.304968 0.021 Uiso 1 1 calc R U . . .
C4A C 0.86485(16) 0.06754(15) 0.18882(13) 0.0196(3) Uani 1 1 d . . . . .
H4A H 0.872777 0.002301 0.143705 0.023 Uiso 1 1 calc R U . . .
C1A C 0.83701(15) 0.25783(14) 0.31945(11) 0.0134(3) Uani 1 1 d . . . . .
C2A C 0.81883(15) 0.13491(14) 0.35148(11) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.79361(15) 0.31384(13) 0.73060(12) 0.0136(3) Uani 1 1 d . . . . .
C7A C 0.83637(14) 0.46385(14) 0.37019(11) 0.0132(3) Uani 1 1 d . . . . .
H7A H 0.873513 0.490028 0.313416 0.016 Uiso 1 1 calc R U . . .
C1 C 0.63193(15) 0.22832(13) 0.66568(11) 0.0121(2) Uani 1 1 d . . . . .
N3 N 0.48045(19) 0.41085(17) 0.17195(15) 0.0463(4) Uani 1 1 d . . . . .
C7 C 0.42728(15) 0.11179(13) 0.47263(12) 0.0131(3) Uani 1 1 d . . . . .
H7 H 0.363462 0.080120 0.511328 0.016 Uiso 1 1 calc R U . . .
C8 C 0.43817(16) 0.11588(15) 0.27996(12) 0.0182(3) Uani 1 1 d . . . . .
H8A H 0.515958 0.086063 0.296324 0.022 Uiso 1 1 calc R U . . .
H8B H 0.488806 0.216208 0.292133 0.022 Uiso 1 1 calc R U . . .
C9 C 0.19123(15) -0.00446(15) 0.28512(12) 0.0178(3) Uani 1 1 d . . . . .
H9A H 0.138840 0.025524 0.321583 0.021 Uiso 1 1 calc R U . . .
H9B H 0.153531 -0.103485 0.276608 0.021 Uiso 1 1 calc R U . . .
C4 C 0.76409(18) 0.32551(15) 0.91205(12) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.808813 0.360636 0.995680 0.024 Uiso 1 1 calc R U . . .
C10 C 0.16729(17) 0.02752(16) 0.16627(13) 0.0229(3) Uani 1 1 d . . . . .
H10A H 0.163156 0.113761 0.166743 0.027 Uiso 1 1 calc R U . . .
H10B H 0.071521 -0.047591 0.100891 0.027 Uiso 1 1 calc R U . . .
C5 C 0.60748(18) 0.23727(15) 0.84878(13) 0.0204(3) Uani 1 1 d . . . . .
H5 H 0.545266 0.209215 0.889081 0.025 Uiso 1 1 calc R U . . .
C3 C 0.85571(16) 0.36273(15) 0.85389(12) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.963055 0.422743 0.898582 0.022 Uiso 1 1 calc R U . . .
C5A C 0.88427(18) 0.18843(16) 0.15898(13) 0.0231(3) Uani 1 1 d . . . . .
H5A H 0.907003 0.206802 0.094127 0.028 Uiso 1 1 calc R U . . .
C6 C 0.54190(16) 0.19004(14) 0.72604(12) 0.0165(3) Uani 1 1 d . . . . .
H6 H 0.434210 0.130835 0.682611 0.020 Uiso 1 1 calc R U . . .
C9A C 0.82707(17) 0.67716(14) 0.39001(13) 0.0185(3) Uani 1 1 d . . . . .
H9AA H 0.783131 0.660779 0.302745 0.022 Uiso 1 1 calc R U . . .
H9AB H 0.936166 0.749549 0.426185 0.022 Uiso 1 1 calc R U . . .
C11 C 0.30785(17) 0.04120(17) 0.15427(13) 0.0249(3) Uani 1 1 d . . . . .
H11A H 0.327468 0.095084 0.097924 0.030 Uiso 1 1 calc R U . . .
H11B H 0.294894 -0.049787 0.126724 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2267(2) 0.31694(17) -0.04680(16) 0.0317(4) Uani 1 1 d . . . . .
H H 0.139990 0.284958 -0.121676 0.038 Uiso 1 1 calc R U . . .
C8A C 0.74565(18) 0.52494(15) 0.50808(13) 0.0201(3) Uani 1 1 d . . . . .
H8AA H 0.807928 0.504498 0.576646 0.024 Uiso 1 1 calc R U . . .
H8AB H 0.638843 0.447903 0.469683 0.024 Uiso 1 1 calc R U . . .
C6A C 0.87039(18) 0.28267(16) 0.22419(13) 0.0208(3) Uani 1 1 d . . . . .
H6A H 0.883910 0.365398 0.203394 0.025 Uiso 1 1 calc R U . . .
C11A C 0.75087(19) 0.65970(16) 0.54651(15) 0.0258(3) Uani 1 1 d . . . . .
H11C H 0.664716 0.643643 0.565520 0.031 Uiso 1 1 calc R U . . .
H11D H 0.848956 0.723329 0.616787 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2239(2) 0.36546(18) 0.05455(16) 0.0335(4) Uani 1 1 d . . . . .
HA H 0.135075 0.366788 0.051462 0.040 Uiso 1 1 calc R U . . .
C10A C 0.7366(2) 0.71593(17) 0.43928(15) 0.0271(3) Uani 1 1 d . . . . .
H10C H 0.780930 0.816489 0.462797 0.032 Uiso 1 1 calc R U . . .
H10D H 0.627814 0.673969 0.379986 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3569(2) 0.31521(19) -0.03854(18) 0.0374(4) Uani 1 1 d . . . . .
HB H 0.362006 0.282375 -0.107336 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3533(2) 0.41229(19) 0.16111(17) 0.0406(5) Uani 1 1 d . . . . .
HC H 0.351620 0.447634 0.230840 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4795(2) 0.3623(2) 0.0720(2) 0.0433(5) Uani 1 1 d . . . . .
HD H 0.568772 0.360039 0.077409 0.052 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 0.0033 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 O1A 118.09(4) . . ?
O1 Zn1 N1A 120.15(4) . . ?
O1 Zn1 N1 86.81(4) . . ?
O1A Zn1 N1A 86.70(4) . . ?
O1A Zn1 N1 115.57(4) . . ?
N1A Zn1 N1 132.83(4) . . ?
C2 O1 Zn1 109.82(8) . . ?
C2A O1A Zn1 110.00(8) . . ?
C7 N2 C8 125.60(11) . . ?
C7 N2 C9 122.29(12) . . ?
C8 N2 C9 112.00(11) . . ?
C7A N2A C9A 121.73(12) . . ?
C7A N2A C8A 125.50(12) . . ?
C8A N2A C9A 112.26(11) . . ?
C1A N1A Zn1 107.37(8) . . ?
C7A N1A Zn1 133.22(9) . . ?
C7A N1A C1A 119.35(11) . . ?
C1 N1 Zn1 106.81(8) . . ?
C7 N1 Zn1 133.82(9) . . ?
C7 N1 C1 119.04(11) . . ?
C4A C3A H3A 119.3 . . ?
C4A C3A C2A 121.48(13) . . ?
C2A C3A H3A 119.3 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 119.93(13) . . ?
C5A C4A H4A 120.0 . . ?
C2A C1A N1A 115.03(11) . . ?
C6A C1A N1A 125.51(12) . . ?
C6A C1A C2A 119.44(12) . . ?
O1A C2A C3A 120.99(12) . . ?
O1A C2A C1A 120.76(12) . . ?
C3A C2A C1A 118.25(12) . . ?
O1 C2 C1 121.03(12) . . ?
O1 C2 C3 121.01(12) . . ?
C3 C2 C1 117.95(12) . . ?
N2A C7A H7A 117.4 . . ?
N1A C7A N2A 125.20(12) . . ?
N1A C7A H7A 117.4 . . ?
C2 C1 N1 114.96(11) . . ?
C6 C1 N1 125.34(12) . . ?
C6 C1 C2 119.70(12) . . ?
C12 N3 C16 116.45(16) . . ?
N2 C7 H7 117.5 . . ?
N1 C7 N2 125.00(12) . . ?
N1 C7 H7 117.5 . . ?
N2 C8 H8A 111.1 . . ?
N2 C8 H8B 111.1 . . ?
N2 C8 C11 103.38(11) . . ?
H8A C8 H8B 109.1 . . ?
C11 C8 H8A 111.1 . . ?
C11 C8 H8B 111.1 . . ?
N2 C9 H9A 111.3 . . ?
N2 C9 H9B 111.3 . . ?
N2 C9 C10 102.44(11) . . ?
H9A C9 H9B 109.2 . . ?
C10 C9 H9A 111.3 . . ?
C10 C9 H9B 111.3 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.26(13) . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C9 C10 C11 103.15(12) . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.61(13) . . ?
C6 C5 H5 120.2 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.45(13) . . ?
C4 C3 H3 119.3 . . ?
C4A C5A H5A 120.1 . . ?
C4A C5A C6A 119.82(14) . . ?
C6A C5A H5A 120.1 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.93(13) . . ?
C5 C6 H6 119.5 . . ?
N2A C9A H9AA 111.1 . . ?
N2A C9A H9AB 111.1 . . ?
N2A C9A C10A 103.28(12) . . ?
H9AA C9A H9AB 109.1 . . ?
C10A C9A H9AA 111.1 . . ?
C10A C9A H9AB 111.1 . . ?
C8 C11 H11A 111.0 . . ?
C8 C11 H11B 111.0 . . ?
C10 C11 C8 103.75(12) . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C13 C14 H 120.4 . . ?
C13 C14 C15 119.11(17) . . ?
C15 C14 H 120.4 . . ?
N2A C8A H8AA 111.1 . . ?
N2A C8A H8AB 111.1 . . ?
N2A C8A C11A 103.31(12) . . ?
H8AA C8A H8AB 109.1 . . ?
C11A C8A H8AA 111.1 . . ?
C11A C8A H8AB 111.1 . . ?
C1A C6A H6A 119.5 . . ?
C5A C6A C1A 121.06(14) . . ?
C5A C6A H6A 119.5 . . ?
C8A C11A H11C 111.0 . . ?
C8A C11A H11D 111.0 . . ?
H11C C11A H11D 109.0 . . ?
C10A C11A C8A 103.85(12) . . ?
C10A C11A H11C 111.0 . . ?
C10A C11A H11D 111.0 . . ?
C14 C13 HA 120.8 . . ?
C14 C13 C12 118.35(18) . . ?
C12 C13 HA 120.8 . . ?
C9A C10A H10C 110.9 . . ?
C9A C10A H10D 110.9 . . ?
C11A C10A C9A 104.19(12) . . ?
C11A C10A H10C 110.9 . . ?
C11A C10A H10D 110.9 . . ?
H10C C10A H10D 108.9 . . ?
C14 C15 HB 120.8 . . ?
C14 C15 C16 118.31(19) . . ?
C16 C15 HB 120.8 . . ?
N3 C12 C13 123.85(19) . . ?
N3 C12 HC 118.1 . . ?
C13 C12 HC 118.1 . . ?
N3 C16 C15 123.90(19) . . ?
N3 C16 HD 118.0 . . ?
C15 C16 HD 118.0 . . ?
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 1.9397(10) . ?
Zn1 O1A 1.9446(10) . ?
Zn1 N1A 2.0043(11) . ?
Zn1 N1 2.0133(11) . ?
O1 C2 1.3296(16) . ?
O1A C2A 1.3290(16) . ?
N2 C7 1.3203(17) . ?
N2 C8 1.4681(18) . ?
N2 C9 1.4778(17) . ?
N2A C7A 1.3207(17) . ?
N2A C9A 1.4763(17) . ?
N2A C8A 1.4647(18) . ?
N1A C1A 1.4319(17) . ?
N1A C7A 1.3074(17) . ?
N1 C1 1.4314(16) . ?
N1 C7 1.3114(17) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.384(2) . ?
C3A C2A 1.4007(19) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.386(2) . ?
C1A C2A 1.4209(19) . ?
C1A C6A 1.3914(19) . ?
C2 C1 1.4213(19) . ?
C2 C3 1.4007(18) . ?
C7A H7A 0.9500 . ?
C1 C6 1.3944(19) . ?
N3 C12 1.333(3) . ?
N3 C16 1.334(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C11 1.5289(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(2) . ?
C4 C3 1.384(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3893(19) . ?
C3 H3 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.390(2) . ?
C6 H6 0.9500 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.518(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C14 H 0.9500 . ?
C14 C13 1.372(3) . ?
C14 C15 1.376(3) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C11A 1.530(2) . ?
C6A H6A 0.9500 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C10A 1.518(2) . ?
C13 HA 0.9500 . ?
C13 C12 1.380(3) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C15 HB 0.9500 . ?
C15 C16 1.377(3) . ?
C12 HC 0.9500 . ?
C16 HD 0.9500 . ?
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 C2 C1 -1.60(15) . . . . ?
Zn1 O1 C2 C3 177.09(10) . . . . ?
Zn1 O1A C2A C3A -175.96(10) . . . . ?
Zn1 O1A C2A C1A 3.84(15) . . . . ?
Zn1 N1A C1A C2A -0.87(13) . . . . ?
Zn1 N1A C1A C6A 177.43(12) . . . . ?
Zn1 N1A C7A N2A -7.4(2) . . . . ?
Zn1 N1 C1 C2 7.45(13) . . . . ?
Zn1 N1 C1 C6 -172.20(11) . . . . ?
Zn1 N1 C7 N2 -12.7(2) . . . . ?
O1 C2 C1 N1 -4.32(18) . . . . ?
O1 C2 C1 C6 175.35(12) . . . . ?
O1 C2 C3 C4 -176.43(13) . . . . ?
N2 C8 C11 C10 27.86(15) . . . . ?
N2 C9 C10 C11 34.56(14) . . . . ?
N2A C9A C10A C11A 29.46(15) . . . . ?
N2A C8A C11A C10A 29.25(15) . . . . ?
N1A C1A C2A O1A -2.02(18) . . . . ?
N1A C1A C2A C3A 177.78(11) . . . . ?
N1A C1A C6A C5A -177.40(13) . . . . ?
N1 C1 C6 C5 -178.64(13) . . . . ?
C3A C4A C5A C6A -0.9(2) . . . . ?
C4A C3A C2A O1A 179.46(13) . . . . ?
C4A C3A C2A C1A -0.3(2) . . . . ?
C4A C5A C6A C1A -0.1(2) . . . . ?
C1A N1A C7A N2A 175.95(12) . . . . ?
C2A C3A C4A C5A 1.1(2) . . . . ?
C2A C1A C6A C5A 0.8(2) . . . . ?
C2 C1 C6 C5 1.7(2) . . . . ?
C7A N2A C9A C10A 160.92(13) . . . . ?
C7A N2A C8A C11A 176.86(13) . . . . ?
C7A N1A C1A C2A 176.55(12) . . . . ?
C7A N1A C1A C6A -5.2(2) . . . . ?
C1 N1 C7 N2 174.86(12) . . . . ?
C1 C2 C3 C4 2.3(2) . . . . ?
C7 N2 C8 C11 177.39(13) . . . . ?
C7 N2 C9 C10 158.69(13) . . . . ?
C7 N1 C1 C2 -178.23(12) . . . . ?
C7 N1 C1 C6 2.1(2) . . . . ?
C8 N2 C7 N1 -0.8(2) . . . . ?
C8 N2 C9 C10 -17.84(15) . . . . ?
C9 N2 C7 N1 -176.89(12) . . . . ?
C9 N2 C8 C11 -6.21(15) . . . . ?
C9 C10 C11 C8 -39.17(15) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
C5 C4 C3 C2 0.5(2) . . . . ?
C3 C2 C1 N1 176.95(12) . . . . ?
C3 C2 C1 C6 -3.38(19) . . . . ?
C3 C4 C5 C6 -2.3(2) . . . . ?
C9A N2A C7A N1A -175.02(12) . . . . ?
C9A N2A C8A C11A -11.21(15) . . . . ?
C14 C13 C12 N3 -1.3(3) . . . . ?
C14 C15 C16 N3 -0.6(3) . . . . ?
C8A N2A C7A N1A -3.8(2) . . . . ?
C8A N2A C9A C10A -11.35(15) . . . . ?
C8A C11A C10A C9A -36.80(16) . . . . ?
C6A C1A C2A O1A 179.57(12) . . . . ?
C6A C1A C2A C3A -0.63(19) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C15 C14 C13 C12 0.7(3) . . . . ?
C12 N3 C16 C15 0.1(3) . . . . ?
C16 N3 C12 C13 0.9(3) . . . . ?
