#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/36/2223663.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_2223663
loop_
_publ_author_name
'Hu, Xilan'
'Xu, Xingyou'
'Wang, Daqi'
'Zhang, Yu'
_publ_section_title
;
 Bis(5,5-diphenylhydantoinato-κN³)(ethylenediamine)zinc(II)
;
_journal_coeditor_code           BX2240
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1426
_journal_paper_doi               10.1107/S160053680904313X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C15 H11 N2 O2)2 (C2 H8 N2)]'
_chemical_formula_moiety         'C32 H30 N6 O4 Zn'
_chemical_formula_sum            'C32 H30 N6 O4 Zn'
_chemical_formula_weight         627.99
_chemical_name_common
;
Bis(2,4-dioxo-5,5-diphenylimidazolidin-3-yl)(ethylenediamine)zinc(II)
;
_chemical_name_systematic
;
Bis(5,5-diphenylhydantoinato-κN³)(ethylenediamine)zinc(II)
;
_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           SHELXL-97
_cell_angle_alpha                109.114(2)
_cell_angle_beta                 109.462(2)
_cell_angle_gamma                93.3020(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7020(10)
_cell_length_b                   13.0520(15)
_cell_length_c                   13.2930(16)
_cell_measurement_reflns_used    4727
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.692
_cell_measurement_theta_min      2.557
_cell_volume                     1473.1(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7725
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.7656
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.9132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                4452
_reflns_number_total             5124
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bx2240.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223663
_cod_database_fobs_code          2223663
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 -0.00468(3) 0.61290(2) 0.37871(2) 0.02823(10) Uani d . 1 . .
N N1 0.4053(2) 0.53299(18) 0.37370(16) 0.0358(5) Uani d . 1 . .
H H1 0.4894 0.5154 0.4032 0.043 Uiso calc R 1 . .
N N2 0.1898(2) 0.59269(15) 0.36211(16) 0.0290(4) Uani d . 1 . .
N N3 -0.0141(3) 0.92085(15) 0.58602(18) 0.0380(5) Uani d . 1 . .
H H3 0.0040 0.9910 0.6028 0.046 Uiso calc R 1 . .
N N4 -0.0279(2) 0.74051(15) 0.49503(17) 0.0328(4) Uani d . 1 . .
N N5 -0.1098(2) 0.46617(15) 0.36800(17) 0.0335(4) Uani d . 1 . .
H H5A -0.0432 0.4228 0.3835 0.040 Uiso calc R 1 . .
H H5B -0.1548 0.4787 0.4190 0.040 Uiso calc R 1 . .
N N6 -0.1472(2) 0.5694(2) 0.21093(19) 0.0480(6) Uani d . 1 . .
H H6A -0.2288 0.5998 0.2067 0.058 Uiso calc R 1 . .
H H6B -0.1020 0.5906 0.1699 0.058 Uiso calc R 1 . .
O O1 0.33097(18) 0.56196(14) 0.52547(13) 0.0337(4) Uani d . 1 . .
O O2 0.1300(2) 0.61465(16) 0.18764(15) 0.0455(5) Uani d . 1 . .
O O3 0.0303(2) 0.86389(14) 0.41865(17) 0.0510(5) Uani d . 1 . .
O O4 -0.1104(2) 0.66928(13) 0.60608(16) 0.0401(4) Uani d . 1 . .
C C1 0.3111(2) 0.56151(18) 0.42891(19) 0.0278(5) Uani d . 1 . .
C C2 0.2089(3) 0.5866(2) 0.2636(2) 0.0318(5) Uani d . 1 . .
C C3 0.3484(3) 0.5354(2) 0.25864(19) 0.0319(5) Uani d . 1 . .
C C4 0.2992(3) 0.4187(2) 0.1657(2) 0.0333(5) Uani d . 1 . .
C C5 0.3729(3) 0.3350(2) 0.1842(2) 0.0433(6) Uani d . 1 . .
H H5 0.4527 0.3499 0.2528 0.052 Uiso calc R 1 . .
C C6 0.3292(4) 0.2292(2) 0.1016(3) 0.0537(7) Uani d . 1 . .
H H6 0.3807 0.1741 0.1151 0.064 Uiso calc R 1 . .
C C7 0.2103(4) 0.2046(2) -0.0001(3) 0.0523(7) Uani d . 1 . .
H H7 0.1812 0.1334 -0.0550 0.063 Uiso calc R 1 . .
C C8 0.1354(3) 0.2864(2) -0.0196(2) 0.0498(7) Uani d . 1 . .
H H8 0.0545 0.2705 -0.0878 0.060 Uiso calc R 1 . .
C C9 0.1796(3) 0.3926(2) 0.0618(2) 0.0420(6) Uani d . 1 . .
H H9 0.1288 0.4476 0.0470 0.050 Uiso calc R 1 . .
C C10 0.4530(3) 0.6143(2) 0.2406(2) 0.0325(5) Uani d . 1 . .
C C11 0.5446(3) 0.7065(2) 0.3331(2) 0.0440(6) Uani d . 1 . .
H H11 0.5478 0.7163 0.4064 0.053 Uiso calc R 1 . .
C C12 0.6311(3) 0.7837(2) 0.3181(3) 0.0490(7) Uani d . 1 . .
H H12 0.6919 0.8447 0.3811 0.059 Uiso calc R 1 . .
C C13 0.6278(3) 0.7708(2) 0.2107(3) 0.0500(7) Uani d . 1 . .
H H13 0.6852 0.8233 0.2006 0.060 Uiso calc R 1 . .
C C14 0.5390(3) 0.6797(3) 0.1181(3) 0.0553(8) Uani d . 1 . .
H H14 0.5364 0.6706 0.0451 0.066 Uiso calc R 1 . .
C C15 0.4527(3) 0.6011(2) 0.1331(2) 0.0469(7) Uani d . 1 . .
H H15 0.3943 0.5391 0.0701 0.056 Uiso calc R 1 . .
C C16 -0.0009(3) 0.84551(19) 0.4940(2) 0.0346(6) Uani d . 1 . .
C C17 -0.0734(3) 0.74627(18) 0.5818(2) 0.0303(5) Uani d . 1 . .
C C18 -0.0629(3) 0.86969(18) 0.6538(2) 0.0313(5) Uani d . 1 . .
C C19 -0.2101(3) 0.89940(19) 0.6608(2) 0.0341(5) Uani d . 1 . .
C C20 -0.2238(4) 1.0100(2) 0.6886(3) 0.0608(9) Uani d . 1 . .
H H20 -0.1437 1.0630 0.7039 0.073 Uiso calc R 1 . .
C C21 -0.3546(5) 1.0409(3) 0.6938(4) 0.0841(13) Uani d . 1 . .
H H21 -0.3623 1.1150 0.7134 0.101 Uiso calc R 1 . .
C C22 -0.4754(4) 0.9628(3) 0.6699(4) 0.0769(11) Uani d . 1 . .
H H22 -0.5651 0.9839 0.6709 0.092 Uiso calc R 1 . .
C C23 -0.4618(3) 0.8539(3) 0.6447(3) 0.0568(8) Uani d . 1 . .
H H23 -0.5422 0.8011 0.6295 0.068 Uiso calc R 1 . .
C C24 -0.3285(3) 0.8228(2) 0.6420(2) 0.0422(6) Uani d . 1 . .
H H24 -0.3190 0.7494 0.6274 0.051 Uiso calc R 1 . .
C C25 0.0588(3) 0.89167(19) 0.7714(2) 0.0357(6) Uani d . 1 . .
C C26 0.2070(3) 0.9131(2) 0.7872(3) 0.0530(7) Uani d . 1 . .
H H26 0.2329 0.9217 0.7286 0.064 Uiso calc R 1 . .
C C27 0.3172(4) 0.9218(3) 0.8887(3) 0.0681(10) Uani d . 1 . .
H H27 0.4166 0.9367 0.8982 0.082 Uiso calc R 1 . .
C C28 0.2816(4) 0.9088(3) 0.9754(3) 0.0697(10) Uani d . 1 . .
H H28 0.3562 0.9137 1.0433 0.084 Uiso calc R 1 . .
C C29 0.1353(4) 0.8884(3) 0.9616(3) 0.0718(10) Uani d . 1 . .
H H29 0.1104 0.8803 1.0208 0.086 Uiso calc R 1 . .
C C30 0.0239(3) 0.8797(3) 0.8599(3) 0.0554(8) Uani d . 1 . .
H H30 -0.0753 0.8657 0.8512 0.066 Uiso calc R 1 . .
C C31 -0.2203(4) 0.4122(3) 0.2507(3) 0.0715(10) Uani d . 1 . .
H H31A -0.2261 0.3330 0.2275 0.086 Uiso calc R 1 . .
H H31B -0.3172 0.4277 0.2499 0.086 Uiso calc R 1 . .
C C32 -0.1855(5) 0.4482(3) 0.1696(3) 0.0890(14) Uani d . 1 . .
H H32A -0.2703 0.4216 0.0975 0.107 Uiso calc R 1 . .
H H32B -0.1024 0.4167 0.1557 0.107 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Zn1 N2 . . 123.12(8) ?
N4 Zn1 N5 . . 112.66(8) ?
N2 Zn1 N5 . . 108.94(8) ?
N4 Zn1 N6 . . 118.42(9) ?
N2 Zn1 N6 . . 102.08(9) ?
N5 Zn1 N6 . . 84.83(9) ?
C1 N1 C3 . . 112.29(18) ?
C1 N1 H1 . . 123.9 ?
C3 N1 H1 . . 123.9 ?
C2 N2 C1 . . 108.39(18) ?
C2 N2 Zn1 . . 120.78(15) ?
C1 N2 Zn1 . . 129.63(15) ?
C16 N3 C18 . . 112.08(19) ?
C16 N3 H3 . . 124.0 ?
C18 N3 H3 . . 124.0 ?
C17 N4 C16 . . 109.22(18) ?
C17 N4 Zn1 . . 130.24(15) ?
C16 N4 Zn1 . . 120.51(16) ?
C31 N5 Zn1 . . 107.60(17) ?
C31 N5 H5A . . 110.2 ?
Zn1 N5 H5A . . 110.2 ?
C31 N5 H5B . . 110.2 ?
Zn1 N5 H5B . . 110.2 ?
H5A N5 H5B . . 108.5 ?
C32 N6 Zn1 . . 103.62(18) ?
C32 N6 H6A . . 111.0 ?
Zn1 N6 H6A . . 111.0 ?
C32 N6 H6B . . 111.0 ?
Zn1 N6 H6B . . 111.0 ?
H6A N6 H6B . . 109.0 ?
O1 C1 N1 . . 124.9(2) ?
O1 C1 N2 . . 124.9(2) ?
N1 C1 N2 . . 110.25(19) ?
O2 C2 N2 . . 127.1(2) ?
O2 C2 C3 . . 123.4(2) ?
N2 C2 C3 . . 109.58(18) ?
N1 C3 C10 . . 112.7(2) ?
N1 C3 C4 . . 111.98(19) ?
C10 C3 C4 . . 114.11(18) ?
N1 C3 C2 . . 98.85(17) ?
C10 C3 C2 . . 108.59(19) ?
C4 C3 C2 . . 109.47(19) ?
C5 C4 C9 . . 117.7(2) ?
C5 C4 C3 . . 120.1(2) ?
C9 C4 C3 . . 122.2(2) ?
C4 C5 C6 . . 120.8(3) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C7 C6 C5 . . 120.8(3) ?
C7 C6 H6 . . 119.6 ?
C5 C6 H6 . . 119.6 ?
C8 C7 C6 . . 119.3(3) ?
C8 C7 H7 . . 120.4 ?
C6 C7 H7 . . 120.4 ?
C7 C8 C9 . . 120.3(3) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C8 C9 C4 . . 121.1(3) ?
C8 C9 H9 . . 119.4 ?
C4 C9 H9 . . 119.4 ?
C15 C10 C11 . . 118.0(2) ?
C15 C10 C3 . . 122.0(2) ?
C11 C10 C3 . . 119.8(2) ?
C12 C11 C10 . . 121.1(3) ?
C12 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
C13 C12 C11 . . 120.3(3) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C12 C13 C14 . . 119.5(3) ?
C12 C13 H13 . . 120.2 ?
C14 C13 H13 . . 120.2 ?
C13 C14 C15 . . 120.3(3) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C10 C15 C14 . . 120.7(3) ?
C10 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
O3 C16 N3 . . 126.6(2) ?
O3 C16 N4 . . 123.3(2) ?
N3 C16 N4 . . 110.1(2) ?
O4 C17 N4 . . 126.9(2) ?
O4 C17 C18 . . 123.8(2) ?
N4 C17 C18 . . 109.18(18) ?
N3 C18 C19 . . 111.23(19) ?
N3 C18 C25 . . 112.6(2) ?
C19 C18 C25 . . 113.46(19) ?
N3 C18 C17 . . 99.11(17) ?
C19 C18 C17 . . 114.35(19) ?
C25 C18 C17 . . 105.10(18) ?
C24 C19 C20 . . 118.8(2) ?
C24 C19 C18 . . 123.3(2) ?
C20 C19 C18 . . 117.9(2) ?
C21 C20 C19 . . 120.3(3) ?
C21 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
C20 C21 C22 . . 120.6(3) ?
C20 C21 H21 . . 119.7 ?
C22 C21 H21 . . 119.7 ?
C23 C22 C21 . . 119.5(3) ?
C23 C22 H22 . . 120.3 ?
C21 C22 H22 . . 120.3 ?
C22 C23 C24 . . 120.0(3) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C19 C24 C23 . . 120.7(3) ?
C19 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
C30 C25 C26 . . 118.3(3) ?
C30 C25 C18 . . 121.1(2) ?
C26 C25 C18 . . 120.3(2) ?
C27 C26 C25 . . 120.7(3) ?
C27 C26 H26 . . 119.6 ?
C25 C26 H26 . . 119.6 ?
C28 C27 C26 . . 120.5(3) ?
C28 C27 H27 . . 119.7 ?
C26 C27 H27 . . 119.7 ?
C27 C28 C29 . . 119.5(3) ?
C27 C28 H28 . . 120.2 ?
C29 C28 H28 . . 120.2 ?
C28 C29 C30 . . 120.3(3) ?
C28 C29 H29 . . 119.9 ?
C30 C29 H29 . . 119.9 ?
C25 C30 C29 . . 120.6(3) ?
C25 C30 H30 . . 119.7 ?
C29 C30 H30 . . 119.7 ?
C32 C31 N5 . . 112.7(3) ?
C32 C31 H31A . . 109.1 ?
N5 C31 H31A . . 109.1 ?
C32 C31 H31B . . 109.1 ?
N5 C31 H31B . . 109.1 ?
H31A C31 H31B . . 107.8 ?
C31 C32 N6 . . 111.7(3) ?
C31 C32 H32A . . 109.3 ?
N6 C32 H32A . . 109.3 ?
C31 C32 H32B . . 109.3 ?
N6 C32 H32B . . 109.3 ?
H32A C32 H32B . . 107.9 ?
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 N4 . 1.9506(18) ?
Zn1 N2 . 1.9941(19) ?
Zn1 N5 . 2.0561(19) ?
Zn1 N6 . 2.057(2) ?
N1 C1 . 1.349(3) ?
N1 C3 . 1.455(3) ?
N1 H1 . 0.8600 ?
N2 C2 . 1.360(3) ?
N2 C1 . 1.390(3) ?
N3 C16 . 1.346(3) ?
N3 C18 . 1.457(3) ?
N3 H3 . 0.8600 ?
N4 C17 . 1.348(3) ?
N4 C16 . 1.386(3) ?
N5 C31 . 1.469(4) ?
N5 H5A . 0.9000 ?
N5 H5B . 0.9000 ?
N6 C32 . 1.472(4) ?
N6 H6A . 0.9000 ?
N6 H6B . 0.9000 ?
O1 C1 . 1.231(3) ?
O2 C2 . 1.224(3) ?
O3 C16 . 1.226(3) ?
O4 C17 . 1.221(3) ?
C2 C3 . 1.555(3) ?
C3 C10 . 1.534(3) ?
C3 C4 . 1.537(3) ?
C4 C5 . 1.384(3) ?
C4 C9 . 1.396(4) ?
C5 C6 . 1.386(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.377(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.371(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.384(4) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C15 . 1.382(3) ?
C10 C11 . 1.389(4) ?
C11 C12 . 1.381(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.370(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.374(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.392(4) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C17 C18 . 1.558(3) ?
C18 C19 . 1.525(3) ?
C18 C25 . 1.535(4) ?
C19 C24 . 1.377(4) ?
C19 C20 . 1.394(4) ?
C20 C21 . 1.370(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.384(5) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.374(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.386(4) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C30 . 1.379(4) ?
C25 C26 . 1.380(4) ?
C26 C27 . 1.379(5) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.365(5) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.368(5) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.386(4) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 C32 . 1.433(5) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
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
N6 H6B O2 . 0.90 2.18 2.858(3) 132.0
C9 H9 O2 . 0.93 2.36 2.992(3) 125.0
C11 H11 N1 . 0.93 2.52 2.860(4) 102.0
C24 H24 O4 . 0.93 2.39 3.042(4) 127.0
C26 H26 N3 . 0.93 2.51 2.854(4) 102.0
N1 H1 O1 2_666 0.86 2.16 3.008(3) 166.7
N3 H3 O3 2_576 0.86 2.04 2.843(3) 155.8
N5 H5A O4 2_566 0.90 1.97 2.855(3) 169.5
N5 H5B O1 2_566 0.90 2.18 3.003(3) 152.3
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 Zn1 N2 C2 . . . . -118.65(18) ?
N5 Zn1 N2 C2 . . . . 106.10(18) ?
N6 Zn1 N2 C2 . . . . 17.5(2) ?
N4 Zn1 N2 C1 . . . . 75.4(2) ?
N5 Zn1 N2 C1 . . . . -59.8(2) ?
N6 Zn1 N2 C1 . . . . -148.45(19) ?
N2 Zn1 N4 C17 . . . . -118.7(2) ?
N5 Zn1 N4 C17 . . . . 15.1(2) ?
N6 Zn1 N4 C17 . . . . 111.7(2) ?
N2 Zn1 N4 C16 . . . . 63.7(2) ?
N5 Zn1 N4 C16 . . . . -162.46(18) ?
N6 Zn1 N4 C16 . . . . -65.9(2) ?
N4 Zn1 N5 C31 . . . . 120.3(2) ?
N2 Zn1 N5 C31 . . . . -99.4(2) ?
N6 Zn1 N5 C31 . . . . 1.6(2) ?
N4 Zn1 N6 C32 . . . . -137.5(2) ?
N2 Zn1 N6 C32 . . . . 83.8(2) ?
N5 Zn1 N6 C32 . . . . -24.5(2) ?
C3 N1 C1 O1 . . . . 177.2(2) ?
C3 N1 C1 N2 . . . . -4.1(3) ?
C2 N2 C1 O1 . . . . 177.2(2) ?
Zn1 N2 C1 O1 . . . . -15.6(3) ?
C2 N2 C1 N1 . . . . -1.5(3) ?
Zn1 N2 C1 N1 . . . . 165.76(16) ?
C1 N2 C2 O2 . . . . -174.8(2) ?
Zn1 N2 C2 O2 . . . . 16.6(4) ?
C1 N2 C2 C3 . . . . 6.1(3) ?
Zn1 N2 C2 C3 . . . . -162.49(15) ?
C1 N1 C3 C10 . . . . 121.6(2) ?
C1 N1 C3 C4 . . . . -108.2(2) ?
C1 N1 C3 C2 . . . . 7.1(3) ?
O2 C2 C3 N1 . . . . 173.0(2) ?
N2 C2 C3 N1 . . . . -7.9(2) ?
O2 C2 C3 C10 . . . . 55.4(3) ?
N2 C2 C3 C10 . . . . -125.5(2) ?
O2 C2 C3 C4 . . . . -69.8(3) ?
N2 C2 C3 C4 . . . . 109.3(2) ?
N1 C3 C4 C5 . . . . -32.8(3) ?
C10 C3 C4 C5 . . . . 96.7(3) ?
C2 C3 C4 C5 . . . . -141.3(2) ?
N1 C3 C4 C9 . . . . 146.4(2) ?
C10 C3 C4 C9 . . . . -84.1(3) ?
C2 C3 C4 C9 . . . . 37.8(3) ?
C9 C4 C5 C6 . . . . 0.3(4) ?
C3 C4 C5 C6 . . . . 179.5(2) ?
C4 C5 C6 C7 . . . . -0.8(4) ?
C5 C6 C7 C8 . . . . 0.4(4) ?
C6 C7 C8 C9 . . . . 0.5(4) ?
C7 C8 C9 C4 . . . . -1.0(4) ?
C5 C4 C9 C8 . . . . 0.6(4) ?
C3 C4 C9 C8 . . . . -178.6(2) ?
N1 C3 C10 C15 . . . . 155.5(2) ?
C4 C3 C10 C15 . . . . 26.3(3) ?
C2 C3 C10 C15 . . . . -96.1(3) ?
N1 C3 C10 C11 . . . . -28.9(3) ?
C4 C3 C10 C11 . . . . -158.1(2) ?
C2 C3 C10 C11 . . . . 79.5(3) ?
C15 C10 C11 C12 . . . . 1.0(4) ?
C3 C10 C11 C12 . . . . -174.7(2) ?
C10 C11 C12 C13 . . . . 0.2(4) ?
C11 C12 C13 C14 . . . . -0.8(4) ?
C12 C13 C14 C15 . . . . 0.1(5) ?
C11 C10 C15 C14 . . . . -1.7(4) ?
C3 C10 C15 C14 . . . . 174.0(3) ?
C13 C14 C15 C10 . . . . 1.1(5) ?
C18 N3 C16 O3 . . . . 175.9(3) ?
C18 N3 C16 N4 . . . . -4.2(3) ?
C17 N4 C16 O3 . . . . -174.0(3) ?
Zn1 N4 C16 O3 . . . . 4.0(4) ?
C17 N4 C16 N3 . . . . 6.1(3) ?
Zn1 N4 C16 N3 . . . . -175.88(17) ?
C16 N4 C17 O4 . . . . 178.0(2) ?
Zn1 N4 C17 O4 . . . . 0.2(4) ?
C16 N4 C17 C18 . . . . -5.5(3) ?
Zn1 N4 C17 C18 . . . . 176.76(16) ?
C16 N3 C18 C19 . . . . -119.9(2) ?
C16 N3 C18 C25 . . . . 111.5(2) ?
C16 N3 C18 C17 . . . . 0.8(3) ?
O4 C17 C18 N3 . . . . 179.6(2) ?
N4 C17 C18 N3 . . . . 2.9(2) ?
O4 C17 C18 C19 . . . . -62.1(3) ?
N4 C17 C18 C19 . . . . 121.2(2) ?
O4 C17 C18 C25 . . . . 63.0(3) ?
N4 C17 C18 C25 . . . . -113.7(2) ?
N3 C18 C19 C24 . . . . 132.8(2) ?
C25 C18 C19 C24 . . . . -99.0(3) ?
C17 C18 C19 C24 . . . . 21.6(3) ?
N3 C18 C19 C20 . . . . -47.8(3) ?
C25 C18 C19 C20 . . . . 80.4(3) ?
C17 C18 C19 C20 . . . . -159.1(2) ?
C24 C19 C20 C21 . . . . -1.9(5) ?
C18 C19 C20 C21 . . . . 178.7(3) ?
C19 C20 C21 C22 . . . . -0.9(6) ?
C20 C21 C22 C23 . . . . 2.2(7) ?
C21 C22 C23 C24 . . . . -0.8(6) ?
C20 C19 C24 C23 . . . . 3.4(4) ?
C18 C19 C24 C23 . . . . -177.2(2) ?
C22 C23 C24 C19 . . . . -2.1(5) ?
N3 C18 C25 C30 . . . . 160.6(2) ?
C19 C18 C25 C30 . . . . 33.1(3) ?
C17 C18 C25 C30 . . . . -92.6(3) ?
N3 C18 C25 C26 . . . . -26.0(3) ?
C19 C18 C25 C26 . . . . -153.5(2) ?
C17 C18 C25 C26 . . . . 80.9(3) ?
C30 C25 C26 C27 . . . . 0.2(4) ?
C18 C25 C26 C27 . . . . -173.4(3) ?
C25 C26 C27 C28 . . . . 0.4(5) ?
C26 C27 C28 C29 . . . . -0.9(6) ?
C27 C28 C29 C30 . . . . 0.8(6) ?
C26 C25 C30 C29 . . . . -0.4(5) ?
C18 C25 C30 C29 . . . . 173.2(3) ?
C28 C29 C30 C25 . . . . -0.1(6) ?
Zn1 N5 C31 C32 . . . . 23.6(4) ?
N5 C31 C32 N6 . . . . -47.9(5) ?
Zn1 N6 C32 C31 . . . . 45.3(4) ?
