#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:43:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179761 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005799.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_7005799
loop_
_publ_author_name
'Chen, Chi-Tien'
'Chan, Chi-Yu'
'Huang, Chi-An'
'Chen, Ming-Tsz'
'Peng, Kuo-Fu'
_publ_section_title
;
 Zinc anilido-oxazolinate complexes as initiators for ring opening
 polymerization.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4073
_journal_page_last               4078
_journal_paper_doi               10.1039/b705398c
_journal_year                    2007
_chemical_formula_sum            'C62 H60 N4 O6 Zn2'
_chemical_formula_weight         1087.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.3040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8114(10)
_cell_length_b                   25.4872(18)
_cell_length_c                   17.2934(12)
_cell_measurement_reflns_used    7135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.973
_cell_measurement_theta_min      2.383
_cell_volume                     5812.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16261
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0358
_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)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                4339
_reflns_number_total             5684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705398c.txt
_cod_data_source_block           compound_6.2THF
_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_original_sg_symbol_H-M      C2/c
_cod_database_code               7005799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn Zn 0.088045(17) 0.034449(9) 0.038011(14) 0.05373(12) Uani 1 1 d . . .
O1 O 0.38325(13) 0.01918(9) 0.18109(12) 0.0880(6) Uani 1 1 d . . .
O2 O -0.03661(10) 0.00984(6) 0.05952(8) 0.0575(4) Uani 1 1 d . . .
N1 N 0.21912(13) 0.01075(8) 0.11348(11) 0.0609(4) Uani 1 1 d . . .
N2 N 0.12420(14) 0.10821(8) 0.03480(11) 0.0613(5) Uani 1 1 d . . .
C1 C 0.21839(18) 0.12831(10) 0.07276(13) 0.0650(6) Uani 1 1 d . . .
C2 C 0.2372(2) 0.18290(11) 0.06780(17) 0.0828(8) Uani 1 1 d . . .
H2A H 0.1844 0.2047 0.0398 0.099 Uiso 1 1 calc R . .
C3 C 0.3318(3) 0.20440(14) 0.1034(2) 0.1012(10) Uani 1 1 d . . .
H3A H 0.3413 0.2403 0.0991 0.121 Uiso 1 1 calc R . .
C4 C 0.4130(3) 0.17342(16) 0.1456(2) 0.1090(11) Uani 1 1 d . . .
H4A H 0.4767 0.1881 0.1686 0.131 Uiso 1 1 calc R . .
C5 C 0.3976(2) 0.12112(14) 0.15279(17) 0.0893(9) Uani 1 1 d . . .
H5A H 0.4518 0.1004 0.1816 0.107 Uiso 1 1 calc R . .
C6 C 0.30220(18) 0.09721(10) 0.11800(13) 0.0676(6) Uani 1 1 d . . .
C7 C 0.04640(18) 0.14499(9) -0.00555(16) 0.0682(6) Uani 1 1 d . . .
C8 C 0.03143(19) 0.15836(10) -0.08663(17) 0.0738(6) Uani 1 1 d . . .
C9 C -0.0469(2) 0.19279(11) -0.1245(2) 0.0929(9) Uani 1 1 d . . .
H9A H -0.0568 0.2017 -0.1785 0.112 Uiso 1 1 calc R . .
C10 C -0.1101(3) 0.21391(13) -0.0843(3) 0.1116(12) Uani 1 1 d . . .
C11 C -0.0936(3) 0.20087(14) -0.0039(3) 0.1170(13) Uani 1 1 d . . .
H11A H -0.1357 0.2149 0.0240 0.140 Uiso 1 1 calc R . .
C12 C -0.0152(2) 0.16712(11) 0.0368(2) 0.0899(9) Uani 1 1 d . . .
C13 C 0.0038(4) 0.15634(15) 0.1251(3) 0.1349(16) Uani 1 1 d . . .
H13A H 0.0717 0.1667 0.1543 0.202 Uiso 1 1 calc R . .
H13B H -0.0045 0.1195 0.1331 0.202 Uiso 1 1 calc R . .
H13C H -0.0436 0.1759 0.1447 0.202 Uiso 1 1 calc R . .
C14 C 0.0996(2) 0.13842(12) -0.13270(18) 0.0921(8) Uani 1 1 d . . .
H14A H 0.1689 0.1446 -0.1020 0.138 Uiso 1 1 calc R . .
H14B H 0.0849 0.1564 -0.1837 0.138 Uiso 1 1 calc R . .
H14C H 0.0888 0.1015 -0.1420 0.138 Uiso 1 1 calc R . .
C15 C -0.1961(3) 0.25129(17) -0.1283(4) 0.167(2) Uani 1 1 d . . .
H15A H -0.1853 0.2631 -0.1778 0.250 Uiso 1 1 calc R . .
H15B H -0.1969 0.2810 -0.0943 0.250 Uiso 1 1 calc R . .
H15C H -0.2599 0.2332 -0.1403 0.250 Uiso 1 1 calc R . .
C16 C 0.29612(18) 0.04189(10) 0.13524(14) 0.0665(6) Uani 1 1 d . . .
C17 C 0.3605(2) -0.03340(12) 0.1988(2) 0.0985(10) Uani 1 1 d . . .
H17A H 0.3662 -0.0372 0.2558 0.118 Uiso 1 1 calc R . .
H17B H 0.4062 -0.0581 0.1850 0.118 Uiso 1 1 calc R . .
C18 C 0.25023(18) -0.04267(10) 0.14582(16) 0.0682(6) Uani 1 1 d . . .
C19 C 0.1825(2) -0.06085(13) 0.19647(19) 0.0913(8) Uani 1 1 d . . .
H19A H 0.1148 -0.0664 0.1617 0.137 Uiso 1 1 calc R . .
H19B H 0.1817 -0.0345 0.2360 0.137 Uiso 1 1 calc R . .
H19C H 0.2085 -0.0931 0.2235 0.137 Uiso 1 1 calc R . .
C20 C 0.2434(3) -0.08114(12) 0.07811(19) 0.0901(8) Uani 1 1 d . . .
H20A H 0.1737 -0.0857 0.0470 0.135 Uiso 1 1 calc R . .
H20B H 0.2711 -0.1143 0.1005 0.135 Uiso 1 1 calc R . .
H20C H 0.2811 -0.0680 0.0437 0.135 Uiso 1 1 calc R . .
C21 C -0.05976(17) 0.01067(11) 0.13390(13) 0.0664(6) Uani 1 1 d . . .
H21A H -0.0172 0.0366 0.1691 0.080 Uiso 1 1 calc R . .
H21B H -0.0434 -0.0233 0.1598 0.080 Uiso 1 1 calc R . .
C22 C -0.1701(2) 0.02321(11) 0.12501(16) 0.0716(7) Uani 1 1 d . . .
C23 C -0.2477(2) -0.00874(13) 0.08018(16) 0.0809(7) Uani 1 1 d . . .
H23A H -0.2315 -0.0382 0.0549 0.097 Uiso 1 1 calc R . .
C24 C -0.3477(2) 0.00174(19) 0.0719(2) 0.1132(12) Uani 1 1 d . . .
H24A H -0.3980 -0.0202 0.0407 0.136 Uiso 1 1 calc R . .
C25 C -0.3728(4) 0.0434(2) 0.1085(4) 0.1397(18) Uani 1 1 d . . .
H25A H -0.4408 0.0504 0.1023 0.168 Uiso 1 1 calc R . .
C26 C -0.2990(4) 0.07650(18) 0.1557(3) 0.1334(17) Uani 1 1 d . . .
H26A H -0.3170 0.1050 0.1821 0.160 Uiso 1 1 calc R . .
C27 C -0.1959(3) 0.06644(13) 0.1633(2) 0.1019(10) Uani 1 1 d . . .
H27A H -0.1456 0.0887 0.1938 0.122 Uiso 1 1 calc R . .
O3 O 0.3603(10) 0.1783(9) -0.1486(16) 0.196(7) Uani 0.40 1 d P . .
O3' O 0.413(3) 0.1280(10) -0.1535(17) 0.397(11) Uani 0.60 1 d P . .
C28 C 0.419(2) 0.1762(13) -0.0641(12) 0.224(8) Uani 0.60 1 d P . .
C28' C 0.398(2) 0.1382(9) -0.082(2) 0.183(12) Uani 0.40 1 d P . .
C29 C 0.5122(17) 0.1624(12) -0.0557(12) 0.177(8) Uani 0.50 1 d P . .
C29' C 0.4870(16) 0.1268(10) -0.0809(15) 0.174(7) Uani 0.50 1 d P . .
C30 C 0.516(3) 0.1837(11) -0.124(3) 0.273(18) Uani 0.50 1 d P . .
C30' C 0.5073(15) 0.1460(10) -0.1490(10) 0.165(7) Uani 0.50 1 d P . .
C31 C 0.413(4) 0.2047(8) -0.138(2) 0.31(2) Uani 0.50 1 d P . .
C31' C 0.4163(18) 0.1789(10) -0.1906(10) 0.164(5) Uani 0.50 1 d P . .
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
N2 Zn O2 123.92(8) . . ?
N2 Zn O2 123.78(7) . 5 ?
O2 Zn O2 82.35(6) . 5 ?
N2 Zn N1 96.94(8) . . ?
O2 Zn N1 117.16(7) . . ?
O2 Zn N1 114.40(7) 5 . ?
N2 Zn Zn 137.74(6) . 5 ?
O2 Zn Zn 41.28(4) . 5 ?
O2 Zn Zn 41.06(4) 5 5 ?
N1 Zn Zn 125.28(6) . 5 ?
C16 O1 C17 108.1(2) . . ?
C21 O2 Zn 127.86(13) . . ?
C21 O2 Zn 131.52(14) . 5 ?
Zn O2 Zn 97.65(6) . 5 ?
C16 N1 C18 109.4(2) . . ?
C16 N1 Zn 121.07(18) . . ?
C18 N1 Zn 129.15(14) . . ?
C1 N2 C7 117.00(19) . . ?
C1 N2 Zn 124.15(16) . . ?
C7 N2 Zn 118.74(14) . . ?
N2 C1 C2 120.1(2) . . ?
N2 C1 C6 123.6(2) . . ?
C2 C1 C6 116.3(2) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C16 115.8(2) . . ?
C1 C6 C16 124.4(2) . . ?
C12 C7 C8 119.8(3) . . ?
C12 C7 N2 119.5(2) . . ?
C8 C7 N2 120.8(2) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C14 119.2(3) . . ?
C7 C8 C14 121.6(2) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 C15 120.3(5) . . ?
C11 C10 C15 121.3(4) . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C7 C12 C11 119.1(3) . . ?
C7 C12 C13 120.8(3) . . ?
C11 C12 C13 120.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 O1 114.7(2) . . ?
N1 C16 C6 129.2(2) . . ?
O1 C16 C6 116.1(2) . . ?
O1 C17 C18 104.9(2) . . ?
O1 C17 H17A 110.8 . . ?
C18 C17 H17A 110.8 . . ?
O1 C17 H17B 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.8 . . ?
N1 C18 C20 111.0(2) . . ?
N1 C18 C19 109.6(2) . . ?
C20 C18 C19 109.8(2) . . ?
N1 C18 C17 101.9(2) . . ?
C20 C18 C17 112.5(2) . . ?
C19 C18 C17 111.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C22 113.72(19) . . ?
O2 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
O2 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 118.0(3) . . ?
C23 C22 C21 121.2(2) . . ?
C27 C22 C21 120.8(3) . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C22 C27 C26 119.6(4) . . ?
C22 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C31 O3 C31' 62(3) . . ?
C31 O3 C28 70(3) . . ?
C31' O3 C28 110.0(15) . . ?
C31 O3 O3' 105(3) . . ?
C31' O3 O3' 64.1(15) . . ?
C28 O3 O3' 83.6(17) . . ?
C31 O3 C28' 104(3) . . ?
C31' O3 C28' 109.1(14) . . ?
C28 O3 C28' 40.6(13) . . ?
O3' O3 C28' 53.0(15) . . ?
C28' O3' C30' 106.8(19) . . ?
C28' O3' C29' 55.3(18) . . ?
C30' O3' C29' 61.0(17) . . ?
C28' O3' C31' 105.5(16) . . ?
C30' O3' C31' 64.5(17) . . ?
C29' O3' C31' 108.4(18) . . ?
C28' O3' O3 64.4(19) . . ?
C30' O3' O3 100.5(17) . . ?
C29' O3' O3 102.2(14) . . ?
C31' O3' O3 48.4(14) . . ?
C28' C28 C29 87(3) . . ?
C28' C28 C31 106(3) . . ?
C29 C28 C31 92(3) . . ?
C28' C28 O3 73(3) . . ?
C29 C28 O3 111.2(15) . . ?
C31 C28 O3 39.1(18) . . ?
C28 C28' C29' 92(3) . . ?
C28 C28' O3' 111(3) . . ?
C29' C28' O3' 63.1(17) . . ?
C28 C28' O3 66(2) . . ?
C29' C28' O3 106.4(17) . . ?
O3' C28' O3 63(2) . . ?
C28 C28' C29 53.3(19) . . ?
C29' C28' C29 39.1(14) . . ?
O3' C28' C29 85.9(18) . . ?
O3 C28' C29 92.5(13) . . ?
C29' C29 C28 90(2) . . ?
C29' C29 C30 95(3) . . ?
C28 C29 C30 95(2) . . ?
C29' C29 C28' 50.6(14) . . ?
C28 C29 C28' 39.4(14) . . ?
C30 C29 C28' 102(2) . . ?
C29' C29 C30' 56(2) . . ?
C28 C29 C30' 102.0(14) . . ?
C30 C29 C30' 39.2(13) . . ?
C28' C29 C30' 82.9(16) . . ?
C29 C29' C28' 90(2) . . ?
C29 C29' O3' 116(2) . . ?
C28' C29' O3' 62(2) . . ?
C29 C29' C30' 85(3) . . ?
C28' C29' C30' 111(2) . . ?
O3' C29' C30' 59.4(15) . . ?
C30' C30 C29 88(3) . . ?
C30' C30 C31 106(3) . . ?
C29 C30 C31 90(2) . . ?
C30' C30 C31' 69(3) . . ?
C29 C30 C31' 112.2(14) . . ?
C31 C30 C31' 45.0(18) . . ?
C30 C30' O3' 109.1(17) . . ?
C30 C30' C29' 90(2) . . ?
O3' C30' C29' 59.6(17) . . ?
C30 C30' C31' 70(3) . . ?
O3' C30' C31' 60.9(15) . . ?
C29' C30' C31' 104.7(13) . . ?
C30 C30' C29 53(2) . . ?
O3' C30' C29 84.4(14) . . ?
C29' C30' C29 38.2(10) . . ?
C31' C30' C29 96.5(14) . . ?
O3 C31 C31' 69(2) . . ?
O3 C31 C28 71(3) . . ?
C31' C31 C28 114(2) . . ?
O3 C31 C30 114(2) . . ?
C31' C31 C30 69(3) . . ?
C28 C31 C30 83(3) . . ?
C31 C31' O3 48(2) . . ?
C31 C31' O3' 98(2) . . ?
O3 C31' O3' 67.5(18) . . ?
C31 C31' C30' 100(3) . . ?
O3 C31' C30' 107.4(14) . . ?
O3' C31' C30' 54.6(13) . . ?
C31 C31' C30 66(3) . . ?
O3 C31' C30 98.5(19) . . ?
O3' C31' C30 82.9(16) . . ?
C30' C31' C30 40.5(11) . . ?
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
Zn N2 1.9502(19) . ?
Zn O2 1.9689(14) . ?
Zn O2 1.9777(13) 5 ?
Zn N1 1.9849(18) . ?
Zn Zn 2.9707(5) 5 ?
O1 C16 1.358(3) . ?
O1 C17 1.430(3) . ?
O2 C21 1.415(3) . ?
O2 Zn 1.9777(13) 5 ?
N1 C16 1.290(3) . ?
N1 C18 1.486(3) . ?
N2 C1 1.370(3) . ?
N2 C7 1.440(3) . ?
C1 C2 1.423(4) . ?
C1 C6 1.429(3) . ?
C2 C3 1.381(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.361(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.414(3) . ?
C5 H5A 0.9300 . ?
C6 C16 1.449(4) . ?
C7 C12 1.396(4) . ?
C7 C8 1.397(4) . ?
C8 C9 1.396(4) . ?
C8 C14 1.492(4) . ?
C9 C10 1.377(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.381(6) . ?
C10 C15 1.536(5) . ?
C11 C12 1.398(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.496(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.544(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C20 1.509(4) . ?
C18 C19 1.531(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.520(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.385(4) . ?
C22 C27 1.385(4) . ?
C23 C24 1.371(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.335(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.387(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.414(6) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
O3 C31 0.97(4) . ?
O3 C31' 1.21(2) . ?
O3 C28 1.44(3) . ?
O3 O3' 1.49(3) . ?
O3 C28' 1.52(4) . ?
O3' C28' 1.34(3) . ?
O3' C30' 1.36(3) . ?
O3' C29' 1.36(3) . ?
O3' C31' 1.45(3) . ?
C28 C28' 1.03(3) . ?
C28 C29 1.30(2) . ?
C28 C31 1.44(4) . ?
C28' C29' 1.25(2) . ?
C28' C29 1.62(3) . ?
C29 C29' 1.02(2) . ?
C29 C30 1.32(4) . ?
C29 C30' 1.65(3) . ?
C29' C30' 1.38(3) . ?
C30 C30' 1.04(3) . ?
C30 C31 1.47(5) . ?
C30 C31' 1.51(4) . ?
C30' C31' 1.50(2) . ?
C31 C31' 1.14(3) . ?
