#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/39/2223987.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223987
loop_
_publ_author_name
'Yao, Li'
'Li, Wen-Juan'
_publ_section_title
;Dibenzoato-κO;κ²O,O'-(6,6'-dimethyl-2,2'-bipyridine-κ²N,N')zinc(II)--benzoic
 acid (1/1)
;
_journal_coeditor_code           RK2173
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1408
_journal_paper_doi               10.1107/S1600536809042093
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C7 H5 O2)2 (C12 H12 N2)], C7 H6 O2'
_chemical_formula_moiety         'C26 H22 N2 O4 Zn, C7 H6 O2'
_chemical_formula_sum            'C33 H28 N2 O6 Zn'
_chemical_formula_weight         613.96
_chemical_name_systematic
;
Dibenzoato-κO;κ²O,O'-(6,6'-dimethyl-2,2'-bipyridine-
κ²N,N')zinc(II)--benzoic acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.631(11)
_cell_angle_beta                 97.016(12)
_cell_angle_gamma                105.060(12)
_cell_formula_units_Z            2
_cell_length_a                   9.974(6)
_cell_length_b                   12.546(7)
_cell_length_c                   12.798(8)
_cell_measurement_reflns_used    1683
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.815
_cell_measurement_theta_min      2.525
_cell_volume                     1516.7(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8123
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                2785
_reflns_number_total             5295
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            rk2173.cif
_cod_data_source_block           I
_cod_database_code               2223987
_cod_database_fobs_code          2223987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.41555(6) 0.22239(5) 0.15235(4) 0.0561(2) Uani d U 1 . .
N N1 0.2722(4) 0.0734(3) 0.0835(3) 0.0509(10) Uani d . 1 . .
N N2 0.4792(4) 0.2028(3) 0.0057(3) 0.0461(10) Uani d . 1 . .
O O1 0.6236(4) 0.2621(4) 0.2360(3) 0.1060(12) Uani d U 1 . .
O O2 0.4751(4) 0.1472(3) 0.2994(3) 0.0945(13) Uani d U 1 . .
O O3 0.3506(4) 0.3454(3) 0.2070(3) 0.0708(10) Uani d . 1 . .
O O4 0.2026(4) 0.3185(3) 0.0566(2) 0.0672(10) Uani d . 1 . .
O O5 0.1962(4) 0.1688(3) 0.8042(3) 0.0760(11) Uani d . 1 . .
O O6 0.2806(4) 0.3497(3) 0.8688(3) 0.0717(10) Uani d . 1 . .
H H6 0.2520 0.3287 0.9225 0.108 Uiso calc R 1 . .
C C1 0.5999(8) 0.1987(7) 0.3044(5) 0.1025(12) Uani d U 1 . .
C C2 0.7122(5) 0.1859(4) 0.3773(3) 0.0997(13) Uani d GU 1 . .
C C3 0.8523(6) 0.2392(4) 0.3750(4) 0.128(3) Uani d G 1 . .
H H3 0.8755 0.2882 0.3265 0.153 Uiso calc R 1 . .
C C4 0.9579(4) 0.2192(5) 0.4450(5) 0.164(4) Uani d G 1 . .
H H4 1.0517 0.2549 0.4434 0.196 Uiso calc R 1 . .
C C5 0.9232(6) 0.1460(5) 0.5174(4) 0.172(5) Uani d G 1 . .
H H5 0.9938 0.1326 0.5642 0.206 Uiso calc R 1 . .
C C6 0.7831(7) 0.0926(4) 0.5197(4) 0.153(4) Uani d G 1 . .
H H6A 0.7599 0.0436 0.5681 0.183 Uiso calc R 1 . .
C C7 0.6775(5) 0.1126(4) 0.4497(4) 0.111(3) Uani d G 1 . .
H H7 0.5837 0.0769 0.4513 0.134 Uiso calc R 1 . .
C C8 0.2506(6) 0.3676(4) 0.1480(4) 0.0535(13) Uani d . 1 . .
C C9 0.1893(5) 0.4536(4) 0.1966(4) 0.0537(13) Uani d . 1 . .
C C10 0.2524(7) 0.5206(5) 0.2920(4) 0.0894(19) Uani d . 1 . .
H H10 0.3346 0.5114 0.3277 0.107 Uiso calc R 1 . .
C C11 0.1952(9) 0.6015(6) 0.3357(5) 0.116(2) Uani d . 1 . .
H H11 0.2383 0.6463 0.4003 0.139 Uiso calc R 1 . .
C C12 0.0740(9) 0.6148(6) 0.2822(7) 0.125(3) Uani d . 1 . .
H H12 0.0324 0.6668 0.3120 0.150 Uiso calc R 1 . .
C C13 0.0151(7) 0.5522(6) 0.1864(7) 0.117(3) Uani d . 1 . .
H H13 -0.0654 0.5631 0.1496 0.140 Uiso calc R 1 . .
C C14 0.0726(6) 0.4730(4) 0.1430(5) 0.0780(17) Uani d . 1 . .
H H14 0.0320 0.4318 0.0763 0.094 Uiso calc R 1 . .
C C15 0.2525(5) 0.2627(5) 0.7920(4) 0.0529(13) Uani d . 1 . .
C C16 0.2973(5) 0.2925(5) 0.6902(4) 0.0538(13) Uani d . 1 . .
C C17 0.3171(6) 0.3999(5) 0.6671(4) 0.0758(16) Uani d . 1 . .
H H17 0.3070 0.4564 0.7167 0.091 Uiso calc R 1 . .
C C18 0.3528(7) 0.4224(6) 0.5677(5) 0.097(2) Uani d . 1 . .
H H18 0.3660 0.4941 0.5508 0.116 Uiso calc R 1 . .
C C19 0.3684(7) 0.3383(7) 0.4953(5) 0.098(2) Uani d . 1 . .
H H19 0.3910 0.3533 0.4291 0.118 Uiso calc R 1 . .
C C20 0.3510(6) 0.2331(6) 0.5199(5) 0.0866(19) Uani d . 1 . .
H H20 0.3653 0.1771 0.4720 0.104 Uiso calc R 1 . .
C C21 0.3122(5) 0.2107(5) 0.6159(4) 0.0689(15) Uani d . 1 . .
H H21 0.2955 0.1380 0.6308 0.083 Uiso calc R 1 . .
C C22 0.1317(6) 0.0689(5) 0.2271(4) 0.0847(18) Uani d . 1 . .
H H22A 0.2067 0.0747 0.2840 0.127 Uiso calc R 1 . .
H H22B 0.0452 0.0241 0.2431 0.127 Uiso calc R 1 . .
H H22C 0.1232 0.1421 0.2192 0.127 Uiso calc R 1 . .
C C23 0.1631(6) 0.0156(5) 0.1256(4) 0.0633(15) Uani d . 1 . .
C C24 0.0820(6) -0.0880(5) 0.0732(6) 0.0798(18) Uani d . 1 . .
H H24 0.0049 -0.1267 0.1009 0.096 Uiso calc R 1 . .
C C25 0.1145(7) -0.1335(5) -0.0189(6) 0.087(2) Uani d . 1 . .
H H25 0.0622 -0.2045 -0.0524 0.105 Uiso calc R 1 . .
C C26 0.2243(6) -0.0747(4) -0.0621(4) 0.0719(16) Uani d . 1 . .
H H26 0.2461 -0.1040 -0.1259 0.086 Uiso calc R 1 . .
C C27 0.3021(5) 0.0296(4) -0.0087(4) 0.0482(12) Uani d . 1 . .
C C28 0.4195(5) 0.1021(4) -0.0519(4) 0.0471(12) Uani d . 1 . .
C C29 0.4627(6) 0.0693(5) -0.1451(4) 0.0648(15) Uani d . 1 . .
H H29 0.4218 -0.0020 -0.1832 0.078 Uiso calc R 1 . .
C C30 0.5682(7) 0.1441(6) -0.1813(4) 0.0785(17) Uani d . 1 . .
H H30 0.5997 0.1236 -0.2440 0.094 Uiso calc R 1 . .
C C31 0.6250(6) 0.2471(5) -0.1248(5) 0.0753(16) Uani d . 1 . .
H H31 0.6951 0.2982 -0.1492 0.090 Uiso calc R 1 . .
C C32 0.5798(6) 0.2774(4) -0.0311(4) 0.0601(14) Uani d . 1 . .
C C33 0.6386(6) 0.3902(4) 0.0338(5) 0.095(2) Uani d . 1 . .
H H33A 0.5630 0.4200 0.0507 0.142 Uiso calc R 1 . .
H H33B 0.6962 0.4388 -0.0060 0.142 Uiso calc R 1 . .
H H33C 0.6944 0.3846 0.0985 0.142 Uiso calc R 1 . .
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'
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'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Zn1 N1 . . 119.74(16) ?
O3 Zn1 N2 . . 124.65(15) ?
N1 Zn1 N2 . . 80.07(17) ?
O3 Zn1 O1 . . 102.78(16) ?
N1 Zn1 O1 . . 132.61(16) ?
N2 Zn1 O1 . . 93.04(16) ?
O3 Zn1 O2 . . 104.33(15) ?
N1 Zn1 O2 . . 91.25(15) ?
N2 Zn1 O2 . . 127.89(14) ?
O1 Zn1 O2 . . 56.64(17) ?
C27 N1 C23 . . 119.8(4) ?
C27 N1 Zn1 . . 113.4(3) ?
C23 N1 Zn1 . . 126.6(4) ?
C28 N2 C32 . . 119.6(4) ?
C28 N2 Zn1 . . 113.8(3) ?
C32 N2 Zn1 . . 126.4(3) ?
C1 O1 Zn1 . . 98.0(4) ?
C1 O2 Zn1 . . 90.6(4) ?
C8 O3 Zn1 . . 117.4(3) ?
C15 O6 H6 . . 109.5 ?
O2 C1 O1 . . 114.7(6) ?
O2 C1 C2 . . 124.5(7) ?
O1 C1 C2 . . 120.8(7) ?
C3 C2 C7 . . 120.0 ?
C3 C2 C1 . . 122.6(5) ?
C7 C2 C1 . . 117.3(5) ?
C4 C3 C2 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C7 C6 C5 . . 120.0 ?
C7 C6 H6A . . 120.0 ?
C5 C6 H6A . . 120.0 ?
C6 C7 C2 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C2 C7 H7 . . 120.0 ?
O4 C8 O3 . . 123.0(5) ?
O4 C8 C9 . . 120.3(5) ?
O3 C8 C9 . . 116.7(4) ?
C14 C9 C10 . . 118.3(5) ?
C14 C9 C8 . . 120.0(5) ?
C10 C9 C8 . . 121.6(5) ?
C9 C10 C11 . . 121.0(6) ?
C9 C10 H10 . . 119.5 ?
C11 C10 H10 . . 119.5 ?
C12 C11 C10 . . 119.1(6) ?
C12 C11 H11 . . 120.5 ?
C10 C11 H11 . . 120.5 ?
C13 C12 C11 . . 120.0(7) ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C12 C13 C14 . . 120.8(7) ?
C12 C13 H13 . . 119.6 ?
C14 C13 H13 . . 119.6 ?
C9 C14 C13 . . 120.8(6) ?
C9 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
O5 C15 O6 . . 122.9(5) ?
O5 C15 C16 . . 123.5(5) ?
O6 C15 C16 . . 113.6(5) ?
C21 C16 C17 . . 119.5(5) ?
C21 C16 C15 . . 119.1(5) ?
C17 C16 C15 . . 121.3(5) ?
C16 C17 C18 . . 119.0(6) ?
C16 C17 H17 . . 120.5 ?
C18 C17 H17 . . 120.5 ?
C19 C18 C17 . . 120.0(6) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.4(6) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C19 C20 C21 . . 119.4(6) ?
C19 C20 H20 . . 120.3 ?
C21 C20 H20 . . 120.3 ?
C20 C21 C16 . . 121.6(6) ?
C20 C21 H21 . . 119.2 ?
C16 C21 H21 . . 119.2 ?
C23 C22 H22A . . 109.5 ?
C23 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C23 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N1 C23 C24 . . 119.8(5) ?
N1 C23 C22 . . 117.9(5) ?
C24 C23 C22 . . 122.2(6) ?
C25 C24 C23 . . 120.2(6) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C24 C25 C26 . . 120.0(6) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C25 C26 C27 . . 118.4(6) ?
C25 C26 H26 . . 120.8 ?
C27 C26 H26 . . 120.8 ?
N1 C27 C26 . . 121.7(5) ?
N1 C27 C28 . . 115.9(4) ?
C26 C27 C28 . . 122.4(5) ?
N2 C28 C29 . . 121.7(5) ?
N2 C28 C27 . . 115.4(4) ?
C29 C28 C27 . . 122.9(5) ?
C28 C29 C30 . . 118.8(5) ?
C28 C29 H29 . . 120.6 ?
C30 C29 H29 . . 120.6 ?
C31 C30 C29 . . 119.3(5) ?
C31 C30 H30 . . 120.4 ?
C29 C30 H30 . . 120.4 ?
C30 C31 C32 . . 120.5(6) ?
C30 C31 H31 . . 119.7 ?
C32 C31 H31 . . 119.7 ?
N2 C32 C31 . . 120.0(5) ?
N2 C32 C33 . . 117.5(5) ?
C31 C32 C33 . . 122.5(5) ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O3 . 1.917(3) ?
Zn1 N1 . 2.059(4) ?
Zn1 N2 . 2.062(4) ?
Zn1 O1 . 2.120(4) ?
Zn1 O2 . 2.283(4) ?
N1 C27 . 1.344(6) ?
N1 C23 . 1.350(6) ?
N2 C28 . 1.335(5) ?
N2 C32 . 1.353(6) ?
O1 C1 . 1.252(8) ?
O2 C1 . 1.235(8) ?
O3 C8 . 1.285(5) ?
O4 C8 . 1.233(5) ?
O5 C15 . 1.204(5) ?
O6 C15 . 1.327(5) ?
O6 H6 . 0.8200 ?
C1 C2 . 1.423(7) ?
C2 C3 . 1.3900 ?
C2 C7 . 1.3900 ?
C3 C4 . 1.3900 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.3900 ?
C4 H4 . 0.9300 ?
C5 C6 . 1.3900 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.3900 ?
C6 H6A . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.485(7) ?
C9 C14 . 1.369(6) ?
C9 C10 . 1.377(6) ?
C10 C11 . 1.384(8) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.374(9) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.352(8) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.369(8) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.484(7) ?
C16 C21 . 1.368(6) ?
C16 C17 . 1.381(7) ?
C17 C18 . 1.402(7) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.375(8) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.365(8) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.369(7) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.496(7) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 C24 . 1.384(7) ?
C24 C25 . 1.362(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.368(8) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.384(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.492(6) ?
C28 C29 . 1.372(6) ?
C29 C30 . 1.382(7) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.349(7) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.379(7) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.488(7) ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C24 H24 O5 2_556 0.93 2.44 3.340(8) 162.0
C33 H33C O1 . 0.96 2.52 3.199(8) 128.2
C22 H22A O2 . 0.96 2.57 3.289(7) 132.0
O6 H6 O4 1_556 0.82 1.85 2.655(5) 165.9
C31 H31 Cg1 2_665 0.93 2.79 3.708(7) 170.0
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Zn1 N1 C27 . . . . 134.4(3) ?
N2 Zn1 N1 C27 . . . . 10.0(3) ?
O1 Zn1 N1 C27 . . . . -74.9(4) ?
O2 Zn1 N1 C27 . . . . -118.3(3) ?
O3 Zn1 N1 C23 . . . . -50.8(4) ?
N2 Zn1 N1 C23 . . . . -175.2(4) ?
O1 Zn1 N1 C23 . . . . 99.9(4) ?
O2 Zn1 N1 C23 . . . . 56.5(4) ?
O3 Zn1 N2 C28 . . . . -130.2(3) ?
N1 Zn1 N2 C28 . . . . -10.8(3) ?
O1 Zn1 N2 C28 . . . . 122.0(3) ?
O2 Zn1 N2 C28 . . . . 73.0(3) ?
O3 Zn1 N2 C32 . . . . 55.2(4) ?
N1 Zn1 N2 C32 . . . . 174.6(4) ?
O1 Zn1 N2 C32 . . . . -52.6(4) ?
O2 Zn1 N2 C32 . . . . -101.6(4) ?
O3 Zn1 O1 C1 . . . . 100.7(4) ?
N1 Zn1 O1 C1 . . . . -53.5(5) ?
N2 Zn1 O1 C1 . . . . -132.8(4) ?
O2 Zn1 O1 C1 . . . . 1.8(4) ?
O3 Zn1 O2 C1 . . . . -97.8(4) ?
N1 Zn1 O2 C1 . . . . 141.0(4) ?
N2 Zn1 O2 C1 . . . . 62.6(4) ?
O1 Zn1 O2 C1 . . . . -1.8(4) ?
N1 Zn1 O3 C8 . . . . -45.9(4) ?
N2 Zn1 O3 C8 . . . . 52.9(4) ?
O1 Zn1 O3 C8 . . . . 155.8(3) ?
O2 Zn1 O3 C8 . . . . -145.8(3) ?
Zn1 O2 C1 O1 . . . . 2.8(6) ?
Zn1 O2 C1 C2 . . . . -174.3(6) ?
Zn1 O1 C1 O2 . . . . -3.0(7) ?
Zn1 O1 C1 C2 . . . . 174.2(5) ?
O2 C1 C2 C3 . . . . 175.0(5) ?
O1 C1 C2 C3 . . . . -1.9(8) ?
O2 C1 C2 C7 . . . . -2.0(8) ?
O1 C1 C2 C7 . . . . -178.9(5) ?
C7 C2 C3 C4 . . . . 0.0 ?
C1 C2 C3 C4 . . . . -176.9(5) ?
C2 C3 C4 C5 . . . . 0.0 ?
C3 C4 C5 C6 . . . . 0.0 ?
C4 C5 C6 C7 . . . . 0.0 ?
C5 C6 C7 C2 . . . . 0.0 ?
C3 C2 C7 C6 . . . . 0.0 ?
C1 C2 C7 C6 . . . . 177.1(4) ?
Zn1 O3 C8 O4 . . . . -5.0(6) ?
Zn1 O3 C8 C9 . . . . 172.6(3) ?
O4 C8 C9 C14 . . . . 4.8(7) ?
O3 C8 C9 C14 . . . . -172.9(5) ?
O4 C8 C9 C10 . . . . -170.8(5) ?
O3 C8 C9 C10 . . . . 11.5(7) ?
C14 C9 C10 C11 . . . . 3.4(9) ?
C8 C9 C10 C11 . . . . 179.1(6) ?
C9 C10 C11 C12 . . . . -0.2(11) ?
C10 C11 C12 C13 . . . . -2.5(13) ?
C11 C12 C13 C14 . . . . 1.9(13) ?
C10 C9 C14 C13 . . . . -4.0(9) ?
C8 C9 C14 C13 . . . . -179.8(6) ?
C12 C13 C14 C9 . . . . 1.4(11) ?
O5 C15 C16 C21 . . . . -18.5(7) ?
O6 C15 C16 C21 . . . . 161.4(4) ?
O5 C15 C16 C17 . . . . 158.1(5) ?
O6 C15 C16 C17 . . . . -22.0(6) ?
C21 C16 C17 C18 . . . . -0.3(8) ?
C15 C16 C17 C18 . . . . -176.9(5) ?
C16 C17 C18 C19 . . . . -0.4(9) ?
C17 C18 C19 C20 . . . . -0.8(10) ?
C18 C19 C20 C21 . . . . 2.6(10) ?
C19 C20 C21 C16 . . . . -3.4(9) ?
C17 C16 C21 C20 . . . . 2.2(8) ?
C15 C16 C21 C20 . . . . 178.9(5) ?
C27 N1 C23 C24 . . . . -0.5(7) ?
Zn1 N1 C23 C24 . . . . -175.0(4) ?
C27 N1 C23 C22 . . . . -178.6(4) ?
Zn1 N1 C23 C22 . . . . 6.9(6) ?
N1 C23 C24 C25 . . . . 2.1(8) ?
C22 C23 C24 C25 . . . . -179.9(5) ?
C23 C24 C25 C26 . . . . -2.7(9) ?
C24 C25 C26 C27 . . . . 1.6(8) ?
C23 N1 C27 C26 . . . . -0.6(6) ?
Zn1 N1 C27 C26 . . . . 174.6(3) ?
C23 N1 C27 C28 . . . . 176.8(4) ?
Zn1 N1 C27 C28 . . . . -7.9(5) ?
C25 C26 C27 N1 . . . . 0.1(7) ?
C25 C26 C27 C28 . . . . -177.2(5) ?
C32 N2 C28 C29 . . . . 3.7(6) ?
Zn1 N2 C28 C29 . . . . -171.4(3) ?
C32 N2 C28 C27 . . . . -175.3(4) ?
Zn1 N2 C28 C27 . . . . 9.7(4) ?
N1 C27 C28 N2 . . . . -1.2(5) ?
C26 C27 C28 N2 . . . . 176.3(4) ?
N1 C27 C28 C29 . . . . 179.9(4) ?
C26 C27 C28 C29 . . . . -2.7(7) ?
N2 C28 C29 C30 . . . . -1.8(7) ?
C27 C28 C29 C30 . . . . 177.1(4) ?
C28 C29 C30 C31 . . . . -0.5(8) ?
C29 C30 C31 C32 . . . . 0.8(8) ?
C28 N2 C32 C31 . . . . -3.3(7) ?
Zn1 N2 C32 C31 . . . . 171.1(3) ?
C28 N2 C32 C33 . . . . 177.4(4) ?
Zn1 N2 C32 C33 . . . . -8.2(6) ?
C30 C31 C32 N2 . . . . 1.0(8) ?
C30 C31 C32 C33 . . . . -179.7(5) ?
