#------------------------------------------------------------------------------
#$Date: 2021-11-25 00:55:47 +0200 (Thu, 25 Nov 2021) $
#$Revision: 270859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129293.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_7129293
loop_
_publ_author_name
'Ohtsu, Hideki'
'Takaoka, Mikio'
'Tezuka, Yosuke'
'Tsuge, Kiyoshi'
'Tanaka, Koji'
_publ_section_title
;
 An NAD+-type earth-abundant metal complex enabling photo-driven alcohol
 oxidation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04665A
_journal_year                    2021
_chemical_formula_moiety         'C34 H24 Cl2 N6 O9 Zn'
_chemical_formula_sum            'C34 H24 Cl2 N6 O9 Zn'
_chemical_formula_weight         796.88
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-04-01 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                102.9878(15)
_cell_angle_beta                 96.6921(17)
_cell_angle_gamma                91.0663(18)
_cell_formula_units_Z            2
_cell_length_a                   8.5341(6)
_cell_length_b                   12.5136(8)
_cell_length_c                   15.6372(9)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.00
_cell_volume                     1614.39(18)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15952
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.993
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.75
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1158P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4143
_reflns_number_total             7345
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1cc04665a2.cif
_cod_data_source_block           Zn_pbn2_ClO4_AN_Mo_1
_cod_database_code               7129293
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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 0.38424(8) 0.68442(5) 0.25884(4) 0.0439(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8629(2) 0.60365(15) 0.32994(10) 0.0675(5) Uani 1 1 d . . . . .
Cl2 Cl 1.1881(2) 1.18111(14) 0.15173(12) 0.0702(5) Uani 1 1 d . . . . .
O1 O 0.5861(5) 0.7218(3) 0.2136(2) 0.0479(9) Uani 1 1 d D . . . .
O2 O 0.8505(7) 0.7173(5) 0.3203(5) 0.119(2) Uani 1 1 d . . . . .
O3 O 0.9716(5) 0.6048(4) 0.4056(3) 0.0717(13) Uani 1 1 d . . . . .
O4 O 0.7072(6) 0.5673(4) 0.3390(3) 0.0806(14) Uani 1 1 d . . . . .
O5 O 0.9125(8) 0.5411(7) 0.2542(3) 0.151(4) Uani 1 1 d . . . . .
O6 O 1.0855(7) 1.1700(4) 0.2166(3) 0.0842(15) Uani 1 1 d . . . . .
O7 O 1.3394(9) 1.1857(9) 0.1956(6) 0.172(4) Uani 1 1 d . . . . .
O8 O 1.1601(6) 1.2820(3) 0.1238(3) 0.0726(13) Uani 1 1 d . . . . .
O9 O 1.1541(12) 1.0948(5) 0.0767(4) 0.143(3) Uani 1 1 d . . . . .
N1 N 0.3047(5) 0.5839(3) 0.1306(3) 0.0411(10) Uani 1 1 d . . . . .
N2 N 0.3714(6) 0.3373(3) -0.0396(3) 0.0479(11) Uani 1 1 d . . . . .
N3 N 0.2053(5) 0.7732(3) 0.2160(3) 0.0429(10) Uani 1 1 d . . . . .
N4 N 0.4745(5) 0.7766(3) 0.3903(3) 0.0430(10) Uani 1 1 d . . . . .
N5 N 0.7590(6) 0.9958(3) 0.5201(3) 0.0467(11) Uani 1 1 d . . . . .
N6 N 0.3291(5) 0.5783(3) 0.3335(3) 0.0447(10) Uani 1 1 d . . . . .
C1 C 0.1990(6) 0.6305(4) 0.0832(3) 0.0410(11) Uani 1 1 d . . . . .
C2 C 0.1450(7) 0.5836(5) -0.0076(3) 0.0490(13) Uani 1 1 d . . . . .
H2 H 0.069336 0.618889 -0.039910 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2041(7) 0.4875(4) -0.0469(3) 0.0459(13) Uani 1 1 d . . . . .
H3 H 0.170221 0.455886 -0.107575 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5370(8) 0.1859(5) -0.0333(4) 0.0579(15) Uani 1 1 d . . . . .
H4 H 0.494872 0.150647 -0.092039 0.070 Uiso 1 1 calc R U . . .
C5 C 0.6520(9) 0.1385(5) 0.0108(4) 0.0654(18) Uani 1 1 d . . . . .
H5 H 0.687920 0.069336 -0.016771 0.078 Uiso 1 1 calc R U . . .
C6 C 0.7190(8) 0.1909(5) 0.0975(4) 0.0624(16) Uani 1 1 d . . . . .
H6 H 0.802492 0.157908 0.126406 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6651(7) 0.2888(5) 0.1404(4) 0.0566(15) Uani 1 1 d . . . . .
H7 H 0.710035 0.322217 0.199041 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4826(7) 0.4394(4) 0.1374(3) 0.0434(12) Uani 1 1 d . . . . .
H8 H 0.521112 0.474665 0.196754 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3152(7) 0.4336(4) 0.0008(3) 0.0421(12) Uani 1 1 d . . . . .
C10 C 0.3666(6) 0.4864(4) 0.0904(3) 0.0426(12) Uani 1 1 d . . . . .
C11 C 0.4787(7) 0.2888(4) 0.0081(4) 0.0498(13) Uani 1 1 d . . . . .
C12 C 0.5428(7) 0.3402(4) 0.0976(3) 0.0480(13) Uani 1 1 d . . . . .
C13 C 0.1363(7) 0.7350(4) 0.1323(3) 0.0461(12) Uani 1 1 d . . . . .
C14 C 0.0154(7) 0.7888(4) 0.0952(4) 0.0501(14) Uani 1 1 d . . . . .
H14 H -0.032436 0.760152 0.036279 0.060 Uiso 1 1 calc R U . . .
C15 C -0.0345(8) 0.8849(5) 0.1452(4) 0.0620(16) Uani 1 1 d . . . . .
H15 H -0.114358 0.924558 0.120128 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0317(8) 0.9225(5) 0.2311(4) 0.0591(16) Uani 1 1 d . . . . .
H16 H -0.004125 0.986722 0.267098 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1521(7) 0.8648(4) 0.2646(4) 0.0508(14) Uani 1 1 d . . . . .
H17 H 0.198843 0.891093 0.324010 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4604(6) 0.7185(4) 0.4511(3) 0.0413(12) Uani 1 1 d . . . . .
C19 C 0.5402(7) 0.7535(4) 0.5387(3) 0.0463(13) Uani 1 1 d . . . . .
H19 H 0.523355 0.713075 0.581698 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6396(7) 0.8437(4) 0.5612(3) 0.0478(13) Uani 1 1 d . . . . .
H20 H 0.695516 0.864742 0.619053 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8801(7) 1.1475(5) 0.4820(4) 0.0538(14) Uani 1 1 d . . . . .
H21 H 0.940216 1.165654 0.538843 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8973(8) 1.2112(5) 0.4234(4) 0.0585(15) Uani 1 1 d . . . . .
H22 H 0.970956 1.272337 0.439124 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8049(8) 1.1868(5) 0.3380(4) 0.0566(15) Uani 1 1 d . . . . .
H23 H 0.816033 1.232926 0.298235 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7020(8) 1.0986(5) 0.3136(4) 0.0539(14) Uani 1 1 d . . . . .
H24 H 0.641996 1.083151 0.256806 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5805(7) 0.9360(4) 0.3514(3) 0.0431(12) Uani 1 1 d . . . . .
H25 H 0.518818 0.917281 0.295106 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6597(7) 0.9070(4) 0.4972(3) 0.0431(12) Uani 1 1 d . . . . .
C27 C 0.5689(7) 0.8726(4) 0.4112(3) 0.0414(12) Uani 1 1 d . . . . .
C28 C 0.7733(7) 1.0541(4) 0.4592(3) 0.0450(13) Uani 1 1 d . . . . .
C29 C 0.6827(7) 1.0276(4) 0.3736(3) 0.0442(12) Uani 1 1 d . . . . .
C30 C 0.3678(7) 0.6140(4) 0.4219(3) 0.0433(12) Uani 1 1 d . . . . .
C31 C 0.3216(7) 0.5535(5) 0.4802(4) 0.0494(13) Uani 1 1 d . . . . .
H31 H 0.346660 0.580713 0.542232 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2390(7) 0.4534(5) 0.4473(4) 0.0537(14) Uani 1 1 d . . . . .
H32 H 0.206116 0.411507 0.486258 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2055(7) 0.4159(5) 0.3567(4) 0.0522(14) Uani 1 1 d . . . . .
H33 H 0.153368 0.346108 0.332231 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2488(7) 0.4810(4) 0.3022(4) 0.0473(13) Uani 1 1 d . . . . .
H34 H 0.220916 0.456364 0.240112 0.057 Uiso 1 1 calc R U . . .
H1A H 0.687(4) 0.729(6) 0.244(4) 0.08(2) Uiso 1 1 d D . . . .
H1B H 0.588(7) 0.691(5) 0.1539(16) 0.064(18) Uiso 1 1 d 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(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 N6 133.17(17) . . ?
O1 Zn1 N3 109.85(17) . . ?
N6 Zn1 N3 116.97(18) . . ?
O1 Zn1 N1 89.13(16) . . ?
N6 Zn1 N1 98.79(16) . . ?
N3 Zn1 N1 78.63(16) . . ?
O1 Zn1 N4 90.16(16) . . ?
N6 Zn1 N4 78.85(17) . . ?
N3 Zn1 N4 105.33(15) . . ?
N1 Zn1 N4 175.97(15) . . ?
O5 Cl1 O3 111.8(3) . . ?
O5 Cl1 O4 110.1(4) . . ?
O3 Cl1 O4 112.5(3) . . ?
O5 Cl1 O2 108.6(5) . . ?
O3 Cl1 O2 107.5(3) . . ?
O4 Cl1 O2 106.0(4) . . ?
O7 Cl2 O9 115.4(6) . . ?
O7 Cl2 O6 104.9(4) . . ?
O9 Cl2 O6 109.6(4) . . ?
O7 Cl2 O8 109.6(4) . . ?
O9 Cl2 O8 107.3(3) . . ?
O6 Cl2 O8 109.9(3) . . ?
Zn1 O1 H1A 127(4) . . ?
Zn1 O1 H1B 113(4) . . ?
H1A O1 H1B 111(6) . . ?
C1 N1 C10 119.0(4) . . ?
C1 N1 Zn1 113.5(3) . . ?
C10 N1 Zn1 126.9(3) . . ?
C11 N2 C9 118.3(4) . . ?
C17 N3 C13 118.6(5) . . ?
C17 N3 Zn1 125.2(4) . . ?
C13 N3 Zn1 116.3(3) . . ?
C18 N4 C27 120.3(4) . . ?
C18 N4 Zn1 111.7(3) . . ?
C27 N4 Zn1 126.4(3) . . ?
C28 N5 C26 117.5(4) . . ?
C34 N6 C30 118.8(5) . . ?
C34 N6 Zn1 125.1(3) . . ?
C30 N6 Zn1 115.9(3) . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 C13 115.5(4) . . ?
C2 C1 C13 122.0(5) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C9 121.1(5) . . ?
C2 C3 H3 119.5 . . ?
C9 C3 H3 119.5 . . ?
C5 C4 C11 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C11 C4 H4 119.8 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 120.9(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C12 120.3(6) . . ?
C6 C7 H7 119.9 . . ?
C12 C7 H7 119.9 . . ?
C10 C8 C12 119.8(5) . . ?
C10 C8 H8 120.1 . . ?
C12 C8 H8 120.1 . . ?
N2 C9 C3 120.0(4) . . ?
N2 C9 C10 122.7(5) . . ?
C3 C9 C10 117.3(5) . . ?
C8 C10 N1 119.8(4) . . ?
C8 C10 C9 118.8(5) . . ?
N1 C10 C9 121.5(4) . . ?
N2 C11 C4 118.8(5) . . ?
N2 C11 C12 122.1(5) . . ?
C4 C11 C12 118.9(5) . . ?
C8 C12 C7 123.2(5) . . ?
C8 C12 C11 118.1(5) . . ?
C7 C12 C11 118.7(5) . . ?
N3 C13 C14 121.8(5) . . ?
N3 C13 C1 115.4(4) . . ?
C14 C13 C1 122.9(5) . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 118.7(5) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 122.4(5) . . ?
N3 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N4 C18 C19 121.2(5) . . ?
N4 C18 C30 116.9(4) . . ?
C19 C18 C30 121.8(4) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C26 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C26 C20 H20 120.3 . . ?
C22 C21 C28 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C28 C21 H21 119.6 . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C29 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C29 C24 H24 119.8 . . ?
C27 C25 C29 119.4(5) . . ?
C27 C25 H25 120.3 . . ?
C29 C25 H25 120.3 . . ?
N5 C26 C20 119.0(4) . . ?
N5 C26 C27 123.2(5) . . ?
C20 C26 C27 117.9(5) . . ?
C25 C27 N4 121.6(4) . . ?
C25 C27 C26 118.3(5) . . ?
N4 C27 C26 120.2(4) . . ?
N5 C28 C21 118.1(4) . . ?
N5 C28 C29 122.6(5) . . ?
C21 C28 C29 119.2(5) . . ?
C25 C29 C28 118.9(5) . . ?
C25 C29 C24 122.7(5) . . ?
C28 C29 C24 118.4(5) . . ?
N6 C30 C31 121.0(5) . . ?
N6 C30 C18 115.8(5) . . ?
C31 C30 C18 123.1(4) . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
N6 C34 C33 122.5(5) . . ?
N6 C34 H34 118.7 . . ?
C33 C34 H34 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 2.022(4) . ?
Zn1 N6 2.038(4) . ?
Zn1 N3 2.044(4) . ?
Zn1 N1 2.141(4) . ?
Zn1 N4 2.164(4) . ?
Cl1 O5 1.381(5) . ?
Cl1 O3 1.414(4) . ?
Cl1 O4 1.429(6) . ?
Cl1 O2 1.468(6) . ?
Cl2 O7 1.384(7) . ?
Cl2 O9 1.402(6) . ?
Cl2 O6 1.442(5) . ?
Cl2 O8 1.442(4) . ?
O1 H1A 0.93(2) . ?
O1 H1B 0.93(2) . ?
N1 C1 1.327(6) . ?
N1 C10 1.385(6) . ?
N2 C11 1.352(7) . ?
N2 C9 1.355(6) . ?
N3 C17 1.344(7) . ?
N3 C13 1.347(6) . ?
N4 C18 1.335(6) . ?
N4 C27 1.387(7) . ?
N5 C28 1.338(7) . ?
N5 C26 1.340(7) . ?
N6 C34 1.346(7) . ?
N6 C30 1.353(6) . ?
C1 C2 1.428(7) . ?
C1 C13 1.501(7) . ?
C2 C3 1.357(7) . ?
C2 H2 0.9500 . ?
C3 C9 1.412(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.356(9) . ?
C4 C11 1.431(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(8) . ?
C6 H6 0.9500 . ?
C7 C12 1.416(8) . ?
C7 H7 0.9500 . ?
C8 C10 1.384(7) . ?
C8 C12 1.394(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(7) . ?
C11 C12 1.441(8) . ?
C13 C14 1.384(7) . ?
C14 C15 1.384(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.425(7) . ?
C18 C30 1.467(7) . ?
C19 C20 1.354(8) . ?
C19 H19 0.9500 . ?
C20 C26 1.432(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(8) . ?
C21 C28 1.422(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.436(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.352(8) . ?
C23 H23 0.9500 . ?
C24 C29 1.449(7) . ?
C24 H24 0.9500 . ?
C25 C27 1.365(7) . ?
C25 C29 1.382(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.443(7) . ?
C28 C29 1.432(7) . ?
C30 C31 1.394(8) . ?
C31 C32 1.387(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A O2 . . . 2.656(8) 0.93(4) 1.76(5) 162(7) no
O1 H1B N2 . . 2_665 2.723(6) 0.93(3) 1.82(3) 165(6) no
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
C10 N1 C1 C2 0.6(8) . . . . ?
Zn1 N1 C1 C2 172.2(4) . . . . ?
C10 N1 C1 C13 179.1(5) . . . . ?
Zn1 N1 C1 C13 -9.3(6) . . . . ?
N1 C1 C2 C3 0.1(8) . . . . ?
C13 C1 C2 C3 -178.3(5) . . . . ?
C1 C2 C3 C9 0.8(8) . . . . ?
C11 C4 C5 C6 -1.6(10) . . . . ?
C4 C5 C6 C7 2.6(10) . . . . ?
C5 C6 C7 C12 -1.2(10) . . . . ?
C11 N2 C9 C3 179.4(5) . . . . ?
C11 N2 C9 C10 1.3(8) . . . . ?
C2 C3 C9 N2 179.4(5) . . . . ?
C2 C3 C9 C10 -2.4(8) . . . . ?
C12 C8 C10 N1 178.7(5) . . . . ?
C12 C8 C10 C9 -2.1(8) . . . . ?
C1 N1 C10 C8 176.9(5) . . . . ?
Zn1 N1 C10 C8 6.5(7) . . . . ?
C1 N1 C10 C9 -2.3(8) . . . . ?
Zn1 N1 C10 C9 -172.6(4) . . . . ?
N2 C9 C10 C8 2.1(8) . . . . ?
C3 C9 C10 C8 -176.0(5) . . . . ?
N2 C9 C10 N1 -178.7(5) . . . . ?
C3 C9 C10 N1 3.1(8) . . . . ?
C9 N2 C11 C4 178.9(5) . . . . ?
C9 N2 C11 C12 -4.8(8) . . . . ?
C5 C4 C11 N2 175.7(6) . . . . ?
C5 C4 C11 C12 -0.7(9) . . . . ?
C10 C8 C12 C7 177.9(5) . . . . ?
C10 C8 C12 C11 -1.2(8) . . . . ?
C6 C7 C12 C8 179.9(6) . . . . ?
C6 C7 C12 C11 -1.1(9) . . . . ?
N2 C11 C12 C8 4.8(8) . . . . ?
C4 C11 C12 C8 -178.9(5) . . . . ?
N2 C11 C12 C7 -174.3(5) . . . . ?
C4 C11 C12 C7 2.1(8) . . . . ?
C17 N3 C13 C14 1.4(8) . . . . ?
Zn1 N3 C13 C14 -179.0(4) . . . . ?
C17 N3 C13 C1 -178.3(5) . . . . ?
Zn1 N3 C13 C1 1.4(6) . . . . ?
N1 C1 C13 N3 5.6(7) . . . . ?
C2 C1 C13 N3 -175.9(5) . . . . ?
N1 C1 C13 C14 -174.1(5) . . . . ?
C2 C1 C13 C14 4.4(9) . . . . ?
N3 C13 C14 C15 0.6(9) . . . . ?
C1 C13 C14 C15 -179.8(6) . . . . ?
C13 C14 C15 C16 -2.6(10) . . . . ?
C14 C15 C16 C17 2.5(10) . . . . ?
C13 N3 C17 C16 -1.5(9) . . . . ?
Zn1 N3 C17 C16 179.0(5) . . . . ?
C15 C16 C17 N3 -0.5(10) . . . . ?
C27 N4 C18 C19 0.4(7) . . . . ?
Zn1 N4 C18 C19 167.0(4) . . . . ?
C27 N4 C18 C30 -175.7(4) . . . . ?
Zn1 N4 C18 C30 -9.1(5) . . . . ?
N4 C18 C19 C20 -3.7(8) . . . . ?
C30 C18 C19 C20 172.3(5) . . . . ?
C18 C19 C20 C26 2.5(8) . . . . ?
C28 C21 C22 C23 1.5(9) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
C22 C23 C24 C29 0.3(9) . . . . ?
C28 N5 C26 C20 -179.0(5) . . . . ?
C28 N5 C26 C27 -0.2(7) . . . . ?
C19 C20 C26 N5 -179.7(5) . . . . ?
C19 C20 C26 C27 1.5(8) . . . . ?
C29 C25 C27 N4 -176.4(5) . . . . ?
C29 C25 C27 C26 2.7(7) . . . . ?
C18 N4 C27 C25 -177.3(5) . . . . ?
Zn1 N4 C27 C25 18.2(7) . . . . ?
C18 N4 C27 C26 3.7(7) . . . . ?
Zn1 N4 C27 C26 -160.8(4) . . . . ?
N5 C26 C27 C25 -2.5(8) . . . . ?
C20 C26 C27 C25 176.3(5) . . . . ?
N5 C26 C27 N4 176.6(5) . . . . ?
C20 C26 C27 N4 -4.6(7) . . . . ?
C26 N5 C28 C21 -179.0(5) . . . . ?
C26 N5 C28 C29 2.6(7) . . . . ?
C22 C21 C28 N5 -178.7(5) . . . . ?
C22 C21 C28 C29 -0.2(8) . . . . ?
C27 C25 C29 C28 -0.4(7) . . . . ?
C27 C25 C29 C24 179.8(5) . . . . ?
N5 C28 C29 C25 -2.4(8) . . . . ?
C21 C28 C29 C25 179.2(5) . . . . ?
N5 C28 C29 C24 177.4(5) . . . . ?
C21 C28 C29 C24 -1.0(7) . . . . ?
C23 C24 C29 C25 -179.3(5) . . . . ?
C23 C24 C29 C28 0.9(8) . . . . ?
C34 N6 C30 C31 -2.0(8) . . . . ?
Zn1 N6 C30 C31 173.4(4) . . . . ?
C34 N6 C30 C18 177.7(4) . . . . ?
Zn1 N6 C30 C18 -6.8(6) . . . . ?
N4 C18 C30 N6 10.9(7) . . . . ?
C19 C18 C30 N6 -165.2(5) . . . . ?
N4 C18 C30 C31 -169.4(5) . . . . ?
C19 C18 C30 C31 14.6(8) . . . . ?
N6 C30 C31 C32 2.0(8) . . . . ?
C18 C30 C31 C32 -177.7(5) . . . . ?
C30 C31 C32 C33 0.5(9) . . . . ?
C31 C32 C33 C34 -2.9(9) . . . . ?
C30 N6 C34 C33 -0.5(8) . . . . ?
Zn1 N6 C34 C33 -175.5(4) . . . . ?
C32 C33 C34 N6 3.0(9) . . . . ?
