#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304515.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_4304515
loop_
_publ_author_name
'Azadeh Lalehzari'
'John Desper'
'Christopher J. Levy'
_publ_contact_author_address
;Kansas State University
Department of Chemistry
111 Willard Hall
Manhattan, KS 66506
;
_publ_contact_author_email       clevy@ksu.edu
_publ_contact_author_fax         '(785) 532-6666'
_publ_contact_author_name        'Christopher J. Levy'
_publ_contact_author_phone       '(785) 532-6688'
_publ_section_title
;
Double-Stranded Monohelical Complexes from an Unsymmetrical Chiral
Schiff-Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1120
_journal_page_last               1126
_journal_paper_doi               10.1021/ic702015u
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
(C14 H17 N2 O3)2 Zn
;
_chemical_formula_sum            'C28 H34 N4 O6 Zn'
_chemical_formula_weight         587.96
_chemical_name_systematic
;
AL-4-26/ZnCl2-R
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7802(7)
_cell_length_b                   12.5067(10)
_cell_length_c                   12.3400(10)
_cell_measurement_reflns_used    6062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.30
_cell_volume                     1350.21(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15953
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.865
_reflns_number_gt                6102
_reflns_number_total             6375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702015u-file003_6.cif
_cod_data_source_block           al0610
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.14098(2) 0.22160(2) 0.617574(16) 0.01416(6) Uani 1 1 d . . .
C11 C 0.2446(2) 0.28553(16) 0.39996(16) 0.0157(4) Uani 1 1 d . . .
H11 H 0.3453 0.2478 0.4088 0.019 Uiso 1 1 calc R . .
N11 N 0.21941(19) 0.33427(14) 0.50633(13) 0.0147(3) Uani 1 1 d . . .
C12 C 0.1216(2) 0.20015(16) 0.37480(16) 0.0171(4) Uani 1 1 d . . .
H12 H 0.0201 0.2365 0.3639 0.020 Uiso 1 1 calc R . .
N12 N 0.1205(2) 0.12868(15) 0.47066(15) 0.0176(4) Uani 1 1 d . . .
H12A H 0.194(3) 0.087(2) 0.477(2) 0.021 Uiso 1 1 d . . .
H12B H 0.048(3) 0.093(2) 0.469(2) 0.021 Uiso 1 1 d . . .
C13 C 0.1491(3) 0.13928(18) 0.27083(17) 0.0202(4) Uani 1 1 d . . .
H13A H 0.2473 0.1002 0.2814 0.024 Uiso 1 1 calc R . .
H13B H 0.0666 0.0862 0.2552 0.024 Uiso 1 1 calc R . .
C14 C 0.1534(2) 0.2155(3) 0.17439(15) 0.0249(4) Uani 1 1 d . . .
H14A H 0.1766 0.1748 0.1090 0.030 Uiso 1 1 calc R . .
H14B H 0.0521 0.2496 0.1592 0.030 Uiso 1 1 calc R . .
C15 C 0.2749(3) 0.3014(2) 0.19886(18) 0.0256(5) Uani 1 1 d . . .
H15A H 0.2720 0.3525 0.1375 0.031 Uiso 1 1 calc R . .
H15B H 0.3772 0.2676 0.2060 0.031 Uiso 1 1 calc R . .
C16 C 0.2497(3) 0.36180(18) 0.30338(17) 0.0214(4) Uani 1 1 d . . .
H16A H 0.1524 0.4020 0.2934 0.026 Uiso 1 1 calc R . .
H16B H 0.3335 0.4140 0.3189 0.026 Uiso 1 1 calc R . .
C21 C 0.2272(2) 0.51006(17) 0.81805(17) 0.0166(4) Uani 1 1 d . . .
C27 C 0.2026(2) 0.46759(18) 0.92789(17) 0.0184(4) Uani 1 1 d . . .
O27 O 0.1560(2) 0.36634(14) 0.93150(13) 0.0269(4) Uani 1 1 d . . .
H27 H 0.151(3) 0.346(3) 0.871(2) 0.032 Uiso 1 1 d . . .
O28 O 0.22316(18) 0.52052(13) 1.01046(13) 0.0237(3) Uani 1 1 d . . .
C22 C 0.2060(2) 0.44545(16) 0.72299(17) 0.0153(4) Uani 1 1 d . . .
O22 O 0.16461(18) 0.34514(12) 0.73151(12) 0.0183(3) Uani 1 1 d . . .
C23 C 0.2345(2) 0.49358(16) 0.62165(17) 0.0157(4) Uani 1 1 d . . .
C24 C 0.2778(2) 0.60161(18) 0.61889(18) 0.0202(4) Uani 1 1 d . . .
H24 H 0.2954 0.6331 0.5510 0.024 Uiso 1 1 calc R . .
C25 C 0.2957(3) 0.66344(17) 0.71179(19) 0.0230(5) Uani 1 1 d . . .
H25 H 0.3241 0.7365 0.7079 0.028 Uiso 1 1 calc R . .
C26 C 0.2713(2) 0.61663(17) 0.81120(18) 0.0205(4) Uani 1 1 d . . .
H26 H 0.2850 0.6582 0.8757 0.025 Uiso 1 1 calc R . .
C28 C 0.2388(2) 0.43507(17) 0.51988(17) 0.0161(4) Uani 1 1 d . . .
H28 H 0.2580 0.4757 0.4574 0.019 Uiso 1 1 calc R . .
C31 C 0.1540(2) 0.04187(16) 0.77963(16) 0.0154(4) Uani 1 1 d . . .
H31 H 0.1528 -0.0168 0.7245 0.018 Uiso 1 1 calc R . .
N31 N 0.04620(19) 0.12466(13) 0.73624(13) 0.0141(3) Uani 1 1 d . . .
C32 C 0.3151(2) 0.09093(16) 0.78857(16) 0.0152(4) Uani 1 1 d . . .
H32 H 0.3185 0.1492 0.8442 0.018 Uiso 1 1 calc R . .
N32 N 0.3435(2) 0.13901(15) 0.68246(15) 0.0163(3) Uani 1 1 d . . .
H32A H 0.366(3) 0.093(2) 0.642(2) 0.020 Uiso 1 1 d . . .
H32B H 0.414(3) 0.179(2) 0.696(2) 0.020 Uiso 1 1 d . . .
C33 C 0.4342(2) 0.00661(17) 0.82608(17) 0.0193(4) Uani 1 1 d . . .
H33A H 0.4366 -0.0494 0.7695 0.023 Uiso 1 1 calc R . .
H33B H 0.5364 0.0405 0.8349 0.023 Uiso 1 1 calc R . .
C34 C 0.3999(3) -0.0451(2) 0.93337(19) 0.0249(5) Uani 1 1 d . . .
H34A H 0.4758 -0.1019 0.9527 0.030 Uiso 1 1 calc R . .
H34B H 0.4081 0.0092 0.9919 0.030 Uiso 1 1 calc R . .
C35 C 0.2395(3) -0.09300(18) 0.92386(19) 0.0230(5) Uani 1 1 d . . .
H35A H 0.2170 -0.1229 0.9951 0.028 Uiso 1 1 calc R . .
H35B H 0.2347 -0.1522 0.8704 0.028 Uiso 1 1 calc R . .
C36 C 0.1191(2) -0.00890(17) 0.88798(17) 0.0182(4) Uani 1 1 d . . .
H36A H 0.1178 0.0473 0.9444 0.022 Uiso 1 1 calc R . .
H36B H 0.0169 -0.0427 0.8798 0.022 Uiso 1 1 calc R . .
C41 C -0.3135(2) 0.35441(16) 0.62316(16) 0.0156(4) Uani 1 1 d . . .
C47 C -0.3256(2) 0.41140(17) 0.51650(17) 0.0173(4) Uani 1 1 d . . .
O47 O -0.22316(18) 0.38529(13) 0.44893(12) 0.0215(3) Uani 1 1 d . . .
H47 H -0.164(3) 0.338(2) 0.488(2) 0.026 Uiso 1 1 d . . .
O48 O -0.42189(17) 0.48065(13) 0.49343(13) 0.0231(3) Uani 1 1 d . . .
C42 C -0.1955(2) 0.27854(15) 0.64681(17) 0.0146(4) Uani 1 1 d . . .
O42 O -0.09603(17) 0.25859(12) 0.57474(11) 0.0168(3) Uani 1 1 d . . .
C43 C -0.18963(19) 0.2246(2) 0.74866(14) 0.0151(3) Uani 1 1 d . . .
C44 C -0.2992(2) 0.24841(16) 0.82097(16) 0.0169(4) Uani 1 1 d . . .
H44 H -0.2974 0.2103 0.8876 0.020 Uiso 1 1 calc R . .
C45 C -0.4103(2) 0.32565(18) 0.79858(17) 0.0190(4) Uani 1 1 d . . .
H45 H -0.4811 0.3422 0.8502 0.023 Uiso 1 1 calc R . .
C46 C -0.4162(2) 0.37815(17) 0.69990(17) 0.0172(4) Uani 1 1 d . . .
H46 H -0.4918 0.4315 0.6840 0.021 Uiso 1 1 calc R . .
C48 C -0.0761(2) 0.14322(16) 0.78277(16) 0.0153(4) Uani 1 1 d . . .
H48 H -0.0945 0.1008 0.8442 0.018 Uiso 1 1 calc R . .
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
O22 Zn1 N11 85.70(6) . . ?
O22 Zn1 N31 88.89(6) . . ?
N11 Zn1 N31 172.86(7) . . ?
O22 Zn1 N12 164.86(6) . . ?
N11 Zn1 N12 79.74(7) . . ?
N31 Zn1 N12 105.27(7) . . ?
O22 Zn1 N32 94.17(7) . . ?
N11 Zn1 N32 104.85(7) . . ?
N31 Zn1 N32 80.16(7) . . ?
N12 Zn1 N32 93.55(7) . . ?
O22 Zn1 O42 92.59(6) . . ?
N11 Zn1 O42 93.34(6) . . ?
N31 Zn1 O42 82.24(6) . . ?
N12 Zn1 O42 84.20(7) . . ?
N32 Zn1 O42 161.00(6) . . ?
N11 C11 C16 116.76(17) . . ?
N11 C11 C12 108.11(16) . . ?
C16 C11 C12 110.08(17) . . ?
N11 C11 H11 107.2 . . ?
C16 C11 H11 107.2 . . ?
C12 C11 H11 107.2 . . ?
C28 N11 C11 119.50(17) . . ?
C28 N11 Zn1 128.01(14) . . ?
C11 N11 Zn1 112.41(13) . . ?
N12 C12 C13 112.42(16) . . ?
N12 C12 C11 108.10(16) . . ?
C13 C12 C11 111.02(17) . . ?
N12 C12 H12 108.4 . . ?
C13 C12 H12 108.4 . . ?
C11 C12 H12 108.4 . . ?
C12 N12 Zn1 109.95(12) . . ?
C12 N12 H12A 113.0(19) . . ?
Zn1 N12 H12A 104.8(19) . . ?
C12 N12 H12B 113(2) . . ?
Zn1 N12 H12B 110(2) . . ?
H12A N12 H12B 106(3) . . ?
C14 C13 C12 111.06(19) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.37(17) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.53(18) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 111.42(18) . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C11 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C26 C21 C22 120.7(2) . . ?
C26 C21 C27 117.35(19) . . ?
C22 C21 C27 121.93(19) . . ?
O28 C27 O27 120.9(2) . . ?
O28 C27 C21 123.1(2) . . ?
O27 C27 C21 115.99(19) . . ?
C27 O27 H27 106(2) . . ?
O22 C22 C21 119.62(19) . . ?
O22 C22 C23 122.87(18) . . ?
C21 C22 C23 117.50(18) . . ?
C22 O22 Zn1 131.74(13) . . ?
C24 C23 C22 119.62(19) . . ?
C24 C23 C28 115.80(19) . . ?
C22 C23 C28 124.21(18) . . ?
C25 C24 C23 122.0(2) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 118.7(2) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C21 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
N11 C28 C23 126.43(19) . . ?
N11 C28 H28 116.8 . . ?
C23 C28 H28 116.8 . . ?
N31 C31 C36 116.00(16) . . ?
N31 C31 C32 107.73(16) . . ?
C36 C31 C32 110.67(17) . . ?
N31 C31 H31 107.4 . . ?
C36 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C48 N31 C31 120.12(17) . . ?
C48 N31 Zn1 126.71(14) . . ?
C31 N31 Zn1 112.00(12) . . ?
N32 C32 C33 112.66(17) . . ?
N32 C32 C31 108.77(16) . . ?
C33 C32 C31 110.37(17) . . ?
N32 C32 H32 108.3 . . ?
C33 C32 H32 108.3 . . ?
C31 C32 H32 108.3 . . ?
C32 N32 Zn1 109.14(13) . . ?
C32 N32 H32A 109(2) . . ?
Zn1 N32 H32A 110.9(19) . . ?
C32 N32 H32B 104.7(18) . . ?
Zn1 N32 H32B 112.3(19) . . ?
H32A N32 H32B 111(3) . . ?
C34 C33 C32 111.99(17) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 110.39(19) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.26(19) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 110.67(17) . . ?
C35 C36 H36A 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C46 C41 C42 120.43(18) . . ?
C46 C41 C47 119.71(19) . . ?
C42 C41 C47 119.84(19) . . ?
O48 C47 O47 121.46(19) . . ?
O48 C47 C41 122.54(19) . . ?
O47 C47 C41 115.97(18) . . ?
C47 O47 H47 102.6(17) . . ?
O42 C42 C41 120.07(18) . . ?
O42 C42 C43 121.89(18) . . ?
C41 C42 C43 118.04(18) . . ?
C42 O42 Zn1 123.72(13) . . ?
C44 C43 C42 119.2(2) . . ?
C44 C43 C48 116.96(18) . . ?
C42 C43 C48 123.85(17) . . ?
C45 C44 C43 122.15(19) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C46 C45 C44 118.79(19) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C41 121.3(2) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
N31 C48 C43 125.04(18) . . ?
N31 C48 H48 117.5 . . ?
C43 C48 H48 117.5 . . ?
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 O22 2.0874(15) . ?
Zn1 N11 2.1223(17) . ?
Zn1 N31 2.1244(17) . ?
Zn1 N12 2.1482(19) . ?
Zn1 N32 2.1517(19) . ?
Zn1 O42 2.1535(15) . ?
C11 N11 1.481(3) . ?
C11 C16 1.530(3) . ?
C11 C12 1.532(3) . ?
C11 H11 1.0000 . ?
N11 C28 1.281(3) . ?
C12 N12 1.483(3) . ?
C12 C13 1.529(3) . ?
C12 H12 1.0000 . ?
N12 H12A 0.83(3) . ?
N12 H12B 0.77(3) . ?
C13 C14 1.527(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.393(3) . ?
C21 C22 1.424(3) . ?
C21 C27 1.488(3) . ?
C27 O28 1.216(3) . ?
C27 O27 1.333(3) . ?
O27 H27 0.78(3) . ?
C22 O22 1.313(3) . ?
C22 C23 1.429(3) . ?
C23 C24 1.405(3) . ?
C23 C28 1.457(3) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C31 N31 1.473(3) . ?
C31 C36 1.534(3) . ?
C31 C32 1.537(3) . ?
C31 H31 1.0000 . ?
N31 C48 1.281(3) . ?
C32 N32 1.481(3) . ?
C32 C33 1.529(3) . ?
C32 H32 1.0000 . ?
N32 H32A 0.80(3) . ?
N32 H32B 0.81(3) . ?
C33 C34 1.526(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.526(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.530(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C46 1.394(3) . ?
C41 C42 1.417(3) . ?
C41 C47 1.493(3) . ?
C47 O48 1.227(3) . ?
C47 O47 1.318(3) . ?
O47 H47 0.89(3) . ?
C42 O42 1.322(2) . ?
C42 C43 1.423(3) . ?
C43 C44 1.398(3) . ?
C43 C48 1.462(3) . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 H48 0.9500 . ?
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
N32 H32A O48 0.80(3) 2.27(3) 3.059(2) 171(3) 2_546
O27 H27 O22 0.78(3) 1.74(3) 2.490(2) 160(3) .
O47 H47 O42 0.89(3) 1.55(3) 2.424(2) 165(3) .
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
C16 C11 N11 C28 -16.3(3) . . . . ?
C12 C11 N11 C28 -141.04(19) . . . . ?
C16 C11 N11 Zn1 160.58(15) . . . . ?
C12 C11 N11 Zn1 35.87(18) . . . . ?
O22 Zn1 N11 C28 -9.65(18) . . . . ?
N12 Zn1 N11 C28 166.18(19) . . . . ?
N32 Zn1 N11 C28 -102.84(18) . . . . ?
O42 Zn1 N11 C28 82.70(18) . . . . ?
O22 Zn1 N11 C11 173.76(13) . . . . ?
N12 Zn1 N11 C11 -10.40(13) . . . . ?
N32 Zn1 N11 C11 80.58(14) . . . . ?
O42 Zn1 N11 C11 -93.89(13) . . . . ?
N11 C11 C12 N12 -51.1(2) . . . . ?
C16 C11 C12 N12 -179.72(16) . . . . ?
N11 C11 C12 C13 -174.86(16) . . . . ?
C16 C11 C12 C13 56.5(2) . . . . ?
C13 C12 N12 Zn1 165.13(13) . . . . ?
C11 C12 N12 Zn1 42.24(19) . . . . ?
O22 Zn1 N12 C12 -1.9(4) . . . . ?
N11 Zn1 N12 C12 -18.02(13) . . . . ?
N31 Zn1 N12 C12 156.76(13) . . . . ?
N32 Zn1 N12 C12 -122.48(14) . . . . ?
O42 Zn1 N12 C12 76.45(14) . . . . ?
N12 C12 C13 C14 -178.64(17) . . . . ?
C11 C12 C13 C14 -57.4(2) . . . . ?
C12 C13 C14 C15 56.4(2) . . . . ?
C13 C14 C15 C16 -55.7(3) . . . . ?
C14 C15 C16 C11 55.9(3) . . . . ?
N11 C11 C16 C15 -179.49(18) . . . . ?
C12 C11 C16 C15 -55.8(2) . . . . ?
C26 C21 C27 O28 -2.1(3) . . . . ?
C22 C21 C27 O28 178.3(2) . . . . ?
C26 C21 C27 O27 178.05(19) . . . . ?
C22 C21 C27 O27 -1.6(3) . . . . ?
C26 C21 C22 O22 179.91(19) . . . . ?
C27 C21 C22 O22 -0.5(3) . . . . ?
C26 C21 C22 C23 1.1(3) . . . . ?
C27 C21 C22 C23 -179.25(18) . . . . ?
C21 C22 O22 Zn1 -173.66(14) . . . . ?
C23 C22 O22 Zn1 5.0(3) . . . . ?
N11 Zn1 O22 C22 2.13(18) . . . . ?
N31 Zn1 O22 C22 -173.21(18) . . . . ?
N12 Zn1 O22 C22 -13.7(4) . . . . ?
N32 Zn1 O22 C22 106.74(18) . . . . ?
O42 Zn1 O22 C22 -91.03(18) . . . . ?
O22 C22 C23 C24 179.73(19) . . . . ?
C21 C22 C23 C24 -1.5(3) . . . . ?
O22 C22 C23 C28 -7.6(3) . . . . ?
C21 C22 C23 C28 171.11(18) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C28 C23 C24 C25 -172.6(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C21 -1.0(3) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
C27 C21 C26 C25 -179.5(2) . . . . ?
C11 N11 C28 C23 -173.18(18) . . . . ?
Zn1 N11 C28 C23 10.4(3) . . . . ?
C24 C23 C28 N11 172.4(2) . . . . ?
C22 C23 C28 N11 -0.5(3) . . . . ?
C36 C31 N31 C48 -6.7(3) . . . . ?
C32 C31 N31 C48 -131.31(19) . . . . ?
C36 C31 N31 Zn1 161.74(14) . . . . ?
C32 C31 N31 Zn1 37.11(17) . . . . ?
O22 Zn1 N31 C48 61.30(17) . . . . ?
N12 Zn1 N31 C48 -113.26(17) . . . . ?
N32 Zn1 N31 C48 155.73(18) . . . . ?
O42 Zn1 N31 C48 -31.47(17) . . . . ?
O22 Zn1 N31 C31 -106.20(13) . . . . ?
N12 Zn1 N31 C31 79.25(14) . . . . ?
N32 Zn1 N31 C31 -11.77(13) . . . . ?
O42 Zn1 N31 C31 161.04(13) . . . . ?
N31 C31 C32 N32 -52.1(2) . . . . ?
C36 C31 C32 N32 -179.91(16) . . . . ?
N31 C31 C32 C33 -176.21(16) . . . . ?
C36 C31 C32 C33 56.0(2) . . . . ?
C33 C32 N32 Zn1 164.48(14) . . . . ?
C31 C32 N32 Zn1 41.78(18) . . . . ?
O22 Zn1 N32 C32 71.17(13) . . . . ?
N11 Zn1 N32 C32 157.82(13) . . . . ?
N31 Zn1 N32 C32 -16.97(13) . . . . ?
N12 Zn1 N32 C32 -121.87(14) . . . . ?
O42 Zn1 N32 C32 -39.4(3) . . . . ?
N32 C32 C33 C34 -177.86(18) . . . . ?
C31 C32 C33 C34 -56.1(2) . . . . ?
C32 C33 C34 C35 56.0(3) . . . . ?
C33 C34 C35 C36 -56.2(3) . . . . ?
C34 C35 C36 C31 57.0(2) . . . . ?
N31 C31 C36 C35 -179.88(17) . . . . ?
C32 C31 C36 C35 -56.8(2) . . . . ?
C46 C41 C47 O48 1.2(3) . . . . ?
C42 C41 C47 O48 -177.2(2) . . . . ?
C46 C41 C47 O47 179.23(19) . . . . ?
C42 C41 C47 O47 0.8(3) . . . . ?
C46 C41 C42 O42 -178.16(19) . . . . ?
C47 C41 C42 O42 0.2(3) . . . . ?
C46 C41 C42 C43 2.7(3) . . . . ?
C47 C41 C42 C43 -178.92(19) . . . . ?
C41 C42 O42 Zn1 145.17(15) . . . . ?
C43 C42 O42 Zn1 -35.7(3) . . . . ?
O22 Zn1 O42 C42 -45.32(15) . . . . ?
N11 Zn1 O42 C42 -131.16(15) . . . . ?
N31 Zn1 O42 C42 43.20(15) . . . . ?
N12 Zn1 O42 C42 149.52(15) . . . . ?
N32 Zn1 O42 C42 65.5(3) . . . . ?
O42 C42 C43 C44 -179.27(19) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
O42 C42 C43 C48 -0.4(3) . . . . ?
C41 C42 C43 C48 178.8(2) . . . . ?
C42 C43 C44 C45 -2.4(3) . . . . ?
C48 C43 C44 C45 178.57(19) . . . . ?
C43 C44 C45 C46 2.4(3) . . . . ?
C44 C45 C46 C41 0.3(3) . . . . ?
C42 C41 C46 C45 -2.8(3) . . . . ?
C47 C41 C46 C45 178.8(2) . . . . ?
C31 N31 C48 C43 178.62(19) . . . . ?
Zn1 N31 C48 C43 12.0(3) . . . . ?
C44 C43 C48 N31 -167.4(2) . . . . ?
C42 C43 C48 N31 13.6(3) . . . . ?
