#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:02:31 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704364.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_7704364
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Wan, Shi-Mao'
'Kirillova, Marina V.'
'Kirillov, Alexander M.'
_publ_section_title
;
 H-Bonded and metal(ii)-organic architectures assembled from an unexplored
 aromatic tricarboxylic acid: structural variety and functional
 properties.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7197
_journal_page_last               7209
_journal_paper_doi               10.1039/d0dt01261k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C60 H58 N6 O22 Zn2'
_chemical_formula_weight         1345.86
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.691(4)
_cell_angle_beta                 103.242(4)
_cell_angle_gamma                94.766(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0097(4)
_cell_length_b                   12.2876(5)
_cell_length_c                   14.0100(7)
_cell_measurement_reflns_used    8672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.992
_cell_measurement_theta_min      3.666
_cell_volume                     1481.23(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8672
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        64.992
_diffrn_reflns_theta_max         64.992
_diffrn_reflns_theta_min         3.666
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.706
_exptl_transmission_factor_min   0.680
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.051
_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     407
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0340
_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)+(0.0580P)²+0.4531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4355
_reflns_number_total             4851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01261k2.cif
_cod_data_source_block           400-12Zn
_cod_depositor_comments
'Adding full bibliography for 7704363--7704371.cif.'
_cod_database_code               7704364
_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_min   0.671
_shelx_estimated_absorpt_t_max   0.723
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 0.64124(3) 0.83656(2) 0.71956(2) 0.02906(11) Uani 1 1 d . . . . .
N1 N 0.6877(2) 0.06513(15) 0.98409(13) 0.0305(4) Uani 1 1 d . . . . .
N2 N 0.6416(2) 1.00147(15) 0.69031(13) 0.0302(4) Uani 1 1 d . . . . .
N3 N 0.4213(2) 0.83200(16) 0.61848(13) 0.0337(4) Uani 1 1 d . . . . .
O1 O 0.63088(19) 0.67806(13) 0.75207(12) 0.0373(4) Uani 1 1 d . . . . .
O2 O 0.4305(2) 0.67392(15) 0.82003(17) 0.0520(5) Uani 1 1 d . . . . .
O3 O 1.13537(16) 0.12995(13) 1.18945(11) 0.0320(3) Uani 1 1 d . . . . .
O4 O 1.0294(2) 0.26086(15) 1.26986(12) 0.0479(5) Uani 1 1 d . . . . .
O5 O 0.8979(2) -0.39550(14) 1.20635(14) 0.0437(4) Uani 1 1 d . . . . .
H5 H 0.8865 -0.4492 1.2335 0.066 Uiso 1 1 calc R U . . .
O6 O 0.8202(2) -0.30693(15) 1.33390(13) 0.0504(5) Uani 1 1 d . . . . .
O7 O 0.73771(19) 0.78407(15) 0.59196(12) 0.0417(4) Uani 1 1 d . . . . .
H1W H 0.8202 0.7672 0.6206 0.050 Uiso 1 1 d R U . . .
H2W H 0.6884 0.7261 0.5589 0.050 Uiso 1 1 d R U . . .
O8 O 0.53023(18) 0.89163(13) 0.83519(11) 0.0363(4) Uani 1 1 d . . . . .
H3W H 0.5854 0.9293 0.8881 0.044 Uiso 1 1 d R U . . .
H4W H 0.4856 0.8378 0.8495 0.044 Uiso 1 1 d R U . . .
O9 O 0.8573(2) 0.43062(15) 0.28328(16) 0.0541(5) Uani 1 1 d . . . . .
H6W H 0.7629 0.3983 0.2591 0.065 Uiso 1 1 d R U . . .
H5W H 0.9224 0.3856 0.2750 0.065 Uiso 1 1 d R U . . .
O10 O 0.6398(3) 0.5914(2) 0.44504(16) 0.0782(7) Uani 1 1 d . . . . .
H7W H 0.6945 0.5977 0.4051 0.094 Uiso 1 1 d R U . . .
H8W H 0.5487 0.5716 0.4178 0.094 Uiso 1 1 d R U . . .
O11 O 0.6751(3) 0.4891(2) 0.61484(18) 0.0834(8) Uani 1 1 d . . . . .
H9W H 0.6622 0.5444 0.6553 0.100 Uiso 1 1 d R U . . .
H10W H 0.6646 0.5197 0.5635 0.100 Uiso 1 1 d R U . . .
C1 C 0.5485(2) 0.63745(18) 0.80327(17) 0.0327(5) Uani 1 1 d . . . . .
C2 C 0.5990(2) 0.53787(18) 0.84671(15) 0.0298(4) Uani 1 1 d . . . . .
C3 C 0.4935(3) 0.46651(19) 0.87295(17) 0.0354(5) Uani 1 1 d . . . . .
H3 H 0.3915 0.4802 0.8630 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5384(3) 0.37568(19) 0.91355(17) 0.0352(5) Uani 1 1 d . . . . .
H4 H 0.4653 0.3266 0.9275 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6906(2) 0.35628(17) 0.93389(14) 0.0274(4) Uani 1 1 d . . . . .
C6 C 0.7976(2) 0.42917(19) 0.90965(17) 0.0338(5) Uani 1 1 d . . . . .
H6 H 0.9007 0.4182 0.9238 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7515(3) 0.51750(19) 0.86484(17) 0.0348(5) Uani 1 1 d . . . . .
H7A H 0.8232 0.5638 0.8466 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7366(2) 0.25991(18) 0.98034(15) 0.0280(4) Uani 1 1 d . . . . .
C9 C 0.6554(2) 0.15445(18) 0.94369(15) 0.0310(5) Uani 1 1 d . . . . .
H9 H 0.5738 0.1460 0.8877 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8044(2) 0.07600(17) 1.06545(15) 0.0267(4) Uani 1 1 d . . . . .
C11 C 0.8956(2) 0.17731(18) 1.10613(15) 0.0267(4) Uani 1 1 d . . . . .
C12 C 1.0306(2) 0.19038(18) 1.19630(15) 0.0286(4) Uani 1 1 d . . . . .
C13 C 0.8597(2) 0.26891(18) 1.06297(15) 0.0294(4) Uani 1 1 d . . . . .
H13 H 0.9186 0.3372 1.0894 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8232(2) -0.02421(18) 1.11258(15) 0.0279(4) Uani 1 1 d . . . . .
C15 C 0.8384(3) -0.12522(19) 1.05846(16) 0.0331(5) Uani 1 1 d . . . . .
H15 H 0.8403 -0.1305 0.9918 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8508(3) -0.21856(18) 1.10332(16) 0.0332(5) Uani 1 1 d . . . . .
H16 H 0.8632 -0.2857 1.0671 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8447(2) -0.21156(18) 1.20261(16) 0.0295(4) Uani 1 1 d . . . . .
C18 C 0.8526(3) -0.30909(19) 1.25433(17) 0.0337(5) Uani 1 1 d . . . . .
C19 C 0.8274(3) -0.11087(19) 1.25577(16) 0.0333(5) Uani 1 1 d . . . . .
H19 H 0.8220 -0.1061 1.3218 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8179(3) -0.01768(19) 1.21199(16) 0.0340(5) Uani 1 1 d . . . . .
H20 H 0.8080 0.0497 1.2488 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7572(3) 1.08348(19) 0.73063(17) 0.0360(5) Uani 1 1 d . . . . .
H21 H 0.8490 1.0663 0.7678 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7452(3) 1.1918(2) 0.7191(2) 0.0437(6) Uani 1 1 d . . . . .
H22 H 0.8272 1.2468 0.7481 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6099(3) 1.2170(2) 0.6640(2) 0.0490(6) Uani 1 1 d . . . . .
H23 H 0.5988 1.2898 0.6556 0.059 Uiso 1 1 calc R U . . .
C24 C 0.4906(3) 1.1338(2) 0.6214(2) 0.0440(6) Uani 1 1 d . . . . .
H24 H 0.3985 1.1497 0.5835 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5096(3) 1.02571(19) 0.63561(15) 0.0312(5) Uani 1 1 d . . . . .
C26 C 0.3869(3) 0.93048(19) 0.59326(15) 0.0315(5) Uani 1 1 d . . . . .
C27 C 0.2457(3) 0.9406(2) 0.53257(17) 0.0446(6) Uani 1 1 d . . . . .
H27 H 0.2245 1.0082 0.5139 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1369(3) 0.8483(3) 0.5003(2) 0.0588(8) Uani 1 1 d . . . . .
H28 H 0.0406 0.8538 0.4607 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1712(3) 0.7486(3) 0.5267(2) 0.0586(8) Uani 1 1 d . . . . .
H29 H 0.0988 0.6859 0.5060 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3156(3) 0.7435(2) 0.58495(19) 0.0465(6) Uani 1 1 d . . . . .
H30 H 0.3402 0.6756 0.6015 0.056 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'
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
O1 Zn1 O3 88.88(6) . 2_767 ?
O1 Zn1 N2 176.70(6) . . ?
O3 Zn1 N2 92.55(7) 2_767 . ?
O1 Zn1 N3 101.83(7) . . ?
O3 Zn1 N3 169.18(7) 2_767 . ?
N2 Zn1 N3 76.85(7) . . ?
O1 Zn1 O8 90.96(6) . . ?
O3 Zn1 O8 95.55(6) 2_767 . ?
N2 Zn1 O8 85.94(6) . . ?
N3 Zn1 O8 85.94(7) . . ?
O1 Zn1 O7 91.44(6) . . ?
O3 Zn1 O7 88.89(6) 2_767 . ?
N2 Zn1 O7 91.56(7) . . ?
N3 Zn1 O7 89.27(7) . . ?
O8 Zn1 O7 174.99(6) . . ?
C9 N1 C10 118.81(18) . . ?
C25 N2 C21 118.9(2) . . ?
C25 N2 Zn1 116.10(15) . . ?
C21 N2 Zn1 124.68(16) . . ?
C30 N3 C26 118.9(2) . . ?
C30 N3 Zn1 125.71(17) . . ?
C26 N3 Zn1 115.29(15) . . ?
C1 O1 Zn1 127.21(15) . . ?
C12 O3 Zn1 124.21(14) . 2_767 ?
C18 O5 H5 109.5 . . ?
Zn1 O7 H1W 100.4 . . ?
Zn1 O7 H2W 109.5 . . ?
H1W O7 H2W 105.9 . . ?
Zn1 O8 H3W 117.3 . . ?
Zn1 O8 H4W 109.4 . . ?
H3W O8 H4W 107.7 . . ?
H6W O9 H5W 111.3 . . ?
H7W O10 H8W 113.5 . . ?
H9W O11 H10W 97.8 . . ?
O2 C1 O1 124.9(2) . . ?
O2 C1 C2 118.3(2) . . ?
O1 C1 C2 116.83(19) . . ?
C3 C2 C7 118.7(2) . . ?
C3 C2 C1 120.0(2) . . ?
C7 C2 C1 121.30(19) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.5(2) . . ?
C4 C5 C8 119.97(19) . . ?
C6 C5 C8 121.49(19) . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
C13 C8 C9 116.41(19) . . ?
C13 C8 C5 122.59(19) . . ?
C9 C8 C5 120.99(19) . . ?
N1 C9 C8 123.94(19) . . ?
N1 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
N1 C10 C11 121.65(19) . . ?
N1 C10 C14 115.76(18) . . ?
C11 C10 C14 122.47(19) . . ?
C13 C11 C10 118.45(19) . . ?
C13 C11 C12 119.18(19) . . ?
C10 C11 C12 122.37(19) . . ?
O4 C12 O3 125.7(2) . . ?
O4 C12 C11 117.32(19) . . ?
O3 C12 C11 116.99(18) . . ?
C11 C13 C8 120.7(2) . . ?
C11 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C20 119.4(2) . . ?
C15 C14 C10 121.37(18) . . ?
C20 C14 C10 119.17(19) . . ?
C16 C15 C14 120.32(19) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C19 C17 C16 119.4(2) . . ?
C19 C17 C18 117.86(19) . . ?
C16 C17 C18 122.7(2) . . ?
O6 C18 O5 124.0(2) . . ?
O6 C18 C17 121.9(2) . . ?
O5 C18 C17 114.10(19) . . ?
C20 C19 C17 120.73(19) . . ?
C20 C19 H19 119.6 . . ?
C17 C19 H19 119.6 . . ?
C19 C20 C14 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C14 C20 H20 119.9 . . ?
N2 C21 C22 122.6(2) . . ?
N2 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 118.7(2) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 119.5(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N2 C25 C24 121.1(2) . . ?
N2 C25 C26 115.74(19) . . ?
C24 C25 C26 123.1(2) . . ?
N3 C26 C27 121.4(2) . . ?
N3 C26 C25 115.56(19) . . ?
C27 C26 C25 123.1(2) . . ?
C28 C27 C26 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 118.4(3) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
N3 C30 C29 122.7(3) . . ?
N3 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
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 2.0655(15) . ?
Zn1 O3 2.0913(15) 2_767 ?
Zn1 N2 2.1271(18) . ?
Zn1 N3 2.1465(19) . ?
Zn1 O8 2.1463(15) . ?
Zn1 O7 2.1963(16) . ?
N1 C9 1.332(3) . ?
N1 C10 1.343(3) . ?
N2 C25 1.342(3) . ?
N2 C21 1.343(3) . ?
N3 C30 1.334(3) . ?
N3 C26 1.351(3) . ?
O1 C1 1.267(3) . ?
O2 C1 1.245(3) . ?
O3 C12 1.260(3) . ?
O3 Zn1 2.0913(14) 2_767 ?
O4 C12 1.244(3) . ?
O5 C18 1.314(3) . ?
O5 H5 0.8200 . ?
O6 C18 1.212(3) . ?
O7 H1W 0.8190 . ?
O7 H2W 0.8200 . ?
O8 H3W 0.8373 . ?
O8 H4W 0.8200 . ?
O9 H6W 0.8760 . ?
O9 H5W 0.8532 . ?
O10 H7W 0.8345 . ?
O10 H8W 0.8209 . ?
O11 H9W 0.8500 . ?
O11 H10W 0.8500 . ?
C1 C2 1.505(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.390(3) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(3) . ?
C5 C8 1.479(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C13 1.391(3) . ?
C8 C9 1.396(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(3) . ?
C10 C14 1.487(3) . ?
C11 C13 1.383(3) . ?
C11 C12 1.518(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(3) . ?
C14 C20 1.395(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9300 . ?
C17 C19 1.384(3) . ?
C17 C18 1.490(3) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.374(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.489(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.381(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
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
C21 H21 O3 0.93 2.58 3.144(3) 119.6 2_767
O11 H10W O10 0.85 1.97 2.822(3) 179.6 .
O11 H9W O1 0.85 2.05 2.898(3) 179.7 .
O10 H8W O11 0.82 2.01 2.814(4) 165.0 2_666
O10 H7W O6 0.83 2.07 2.836(3) 151.5 1_564
O9 H5W O4 0.85 1.88 2.710(2) 164.2 1_554
O9 H6W O2 0.88 1.90 2.763(3) 167.7 2_666
O8 H4W O2 0.82 1.99 2.711(2) 146.3 .
O8 H3W N1 0.84 1.98 2.776(2) 157.3 1_565
O7 H2W O10 0.82 2.06 2.823(3) 154.9 .
O7 H1W O4 0.82 1.90 2.666(2) 156.3 2_767
O5 H5 O9 0.82 1.75 2.570(2) 176.1 1_546
C21 H21 O3 0.93 2.58 3.144(3) 119.6 2_767
O11 H10W O10 0.85 1.97 2.822(3) 179.6 .
O11 H9W O1 0.85 2.05 2.898(3) 179.7 .
O10 H8W O11 0.82 2.01 2.814(4) 165.0 2_666
O10 H7W O6 0.83 2.07 2.836(3) 151.5 1_564
O9 H5W O4 0.85 1.88 2.710(2) 164.2 1_554
O9 H6W O2 0.88 1.90 2.763(3) 167.7 2_666
O8 H4W O2 0.82 1.99 2.711(2) 146.3 .
O8 H3W N1 0.84 1.98 2.776(2) 157.3 1_565
O7 H2W O10 0.82 2.06 2.823(3) 154.9 .
O7 H1W O4 0.82 1.90 2.666(2) 156.3 2_767
O5 H5 O9 0.82 1.75 2.570(2) 176.1 1_546
O5 H5 O9 0.82 1.75 2.570(2) 176.1 1_546
O7 H1W O4 0.82 1.90 2.666(2) 156.3 2_767
O7 H2W O10 0.82 2.06 2.823(3) 154.9 .
O8 H3W N1 0.84 1.98 2.776(2) 157.3 1_565
O8 H4W O2 0.82 1.99 2.711(2) 146.3 .
O9 H6W O2 0.88 1.90 2.763(3) 167.7 2_666
O9 H5W O4 0.85 1.88 2.710(2) 164.2 1_554
O10 H7W O6 0.83 2.07 2.836(3) 151.5 1_564
O10 H8W O11 0.82 2.01 2.814(4) 165.0 2_666
O11 H9W O1 0.85 2.05 2.898(3) 179.7 .
O11 H10W O10 0.85 1.97 2.822(3) 179.6 .
C21 H21 O3 0.93 2.58 3.144(3) 119.6 2_767
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 C1 O2 20.9(3) . . . . ?
Zn1 O1 C1 C2 -158.98(15) . . . . ?
O2 C1 C2 C3 22.4(3) . . . . ?
O1 C1 C2 C3 -157.8(2) . . . . ?
O2 C1 C2 C7 -155.2(2) . . . . ?
O1 C1 C2 C7 24.6(3) . . . . ?
C7 C2 C3 C4 -1.8(3) . . . . ?
C1 C2 C3 C4 -179.4(2) . . . . ?
C2 C3 C4 C5 3.3(4) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C3 C4 C5 C8 178.2(2) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C8 C5 C6 C7 178.9(2) . . . . ?
C5 C6 C7 C2 2.5(4) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C1 C2 C7 C6 176.5(2) . . . . ?
C4 C5 C8 C13 -130.8(2) . . . . ?
C6 C5 C8 C13 49.3(3) . . . . ?
C4 C5 C8 C9 48.1(3) . . . . ?
C6 C5 C8 C9 -131.9(2) . . . . ?
C10 N1 C9 C8 0.5(3) . . . . ?
C13 C8 C9 N1 1.2(3) . . . . ?
C5 C8 C9 N1 -177.68(19) . . . . ?
C9 N1 C10 C11 -2.4(3) . . . . ?
C9 N1 C10 C14 173.78(18) . . . . ?
N1 C10 C11 C13 2.5(3) . . . . ?
C14 C10 C11 C13 -173.46(18) . . . . ?
N1 C10 C11 C12 -178.27(19) . . . . ?
C14 C10 C11 C12 5.8(3) . . . . ?
Zn1 O3 C12 O4 -18.7(3) 2_767 . . . ?
Zn1 O3 C12 C11 160.09(13) 2_767 . . . ?
C13 C11 C12 O4 56.2(3) . . . . ?
C10 C11 C12 O4 -123.0(2) . . . . ?
C13 C11 C12 O3 -122.7(2) . . . . ?
C10 C11 C12 O3 58.1(3) . . . . ?
C10 C11 C13 C8 -0.6(3) . . . . ?
C12 C11 C13 C8 -179.89(19) . . . . ?
C9 C8 C13 C11 -1.1(3) . . . . ?
C5 C8 C13 C11 177.77(19) . . . . ?
N1 C10 C14 C15 54.8(3) . . . . ?
C11 C10 C14 C15 -129.0(2) . . . . ?
N1 C10 C14 C20 -122.0(2) . . . . ?
C11 C10 C14 C20 54.2(3) . . . . ?
C20 C14 C15 C16 -1.1(3) . . . . ?
C10 C14 C15 C16 -177.9(2) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C15 C16 C17 C19 -0.5(3) . . . . ?
C15 C16 C17 C18 178.2(2) . . . . ?
C19 C17 C18 O6 12.0(3) . . . . ?
C16 C17 C18 O6 -166.7(2) . . . . ?
C19 C17 C18 O5 -167.7(2) . . . . ?
C16 C17 C18 O5 13.6(3) . . . . ?
C16 C17 C19 C20 -0.8(3) . . . . ?
C18 C17 C19 C20 -179.5(2) . . . . ?
C17 C19 C20 C14 1.1(4) . . . . ?
C15 C14 C20 C19 -0.2(3) . . . . ?
C10 C14 C20 C19 176.7(2) . . . . ?
C25 N2 C21 C22 0.8(3) . . . . ?
Zn1 N2 C21 C22 -171.94(17) . . . . ?
N2 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C21 N2 C25 C24 -0.8(3) . . . . ?
Zn1 N2 C25 C24 172.54(17) . . . . ?
C21 N2 C25 C26 179.91(18) . . . . ?
Zn1 N2 C25 C26 -6.7(2) . . . . ?
C23 C24 C25 N2 0.2(4) . . . . ?
C23 C24 C25 C26 179.5(2) . . . . ?
C30 N3 C26 C27 -0.9(3) . . . . ?
Zn1 N3 C26 C27 -176.75(17) . . . . ?
C30 N3 C26 C25 178.6(2) . . . . ?
Zn1 N3 C26 C25 2.7(2) . . . . ?
N2 C25 C26 N3 2.6(3) . . . . ?
C24 C25 C26 N3 -176.7(2) . . . . ?
N2 C25 C26 C27 -177.9(2) . . . . ?
C24 C25 C26 C27 2.8(3) . . . . ?
N3 C26 C27 C28 2.1(3) . . . . ?
C25 C26 C27 C28 -177.3(2) . . . . ?
C26 C27 C28 C29 -1.4(4) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C26 N3 C30 C29 -1.1(4) . . . . ?
Zn1 N3 C30 C29 174.3(2) . . . . ?
C28 C29 C30 N3 1.8(4) . . . . ?
