#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308535.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_4308535
loop_
_publ_author_name
'Diane A. Dickie'
'Michael C. Jennings'
'Hilary A. Jenkins'
'Jason A. C. Clyburne'
_publ_contact_author_address
;Department of Chemistry
Simon Fraser University
8888 University Dr
Burnaby BC V5A 1S6
;
_publ_contact_author_email       clyburne@sfu.ca
_publ_contact_author_fax         (604)291-3765
_publ_contact_author_name        'Jason Clyburne'
_publ_contact_author_phone       (604)291-4885
_publ_section_title
;
A Zinc Carboxylate Network Containing Metal Sites with Low Coordination
Numbers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              828
_journal_page_last               830
_journal_paper_doi               10.1021/ic048443h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C54 H60 O4 Zn2'
_chemical_formula_weight         903.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.1334(4)
_cell_length_b                   15.9039(2)
_cell_length_c                   25.6396(4)
_cell_measurement_temperature    150(2)
_cell_volume                     9433.1(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.108
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71821
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.7143
_exptl_absorpt_correction_T_min  0.5324
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0465
_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)+(0.0503P)²+1.6223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                4971
_reflns_number_total             8322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048443hsi20041105_045017.cif
_cod_data_source_block           03048b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4308535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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 0.14162(2) 0.55918(3) 0.130579(15) 0.03504(14) Uani 1 1 d . . .
Zn2 Zn 0.019194(19) 0.66270(3) 0.186597(15) 0.03340(14) Uani 1 1 d . . .
O1 O 0.12974(10) 0.58011(15) 0.20667(8) 0.0302(6) Uani 1 1 d . . .
C2 C 0.12687(15) 0.6495(2) 0.23086(12) 0.0251(9) Uani 1 1 d . . .
O3 O 0.08840(11) 0.70435(16) 0.22239(8) 0.0322(6) Uani 1 1 d . . .
O4 O 0.13879(11) 0.67300(15) 0.10025(8) 0.0312(6) Uani 1 1 d . . .
C5 C 0.08885(18) 0.7014(2) 0.09226(12) 0.0287(9) Uani 1 1 d . . .
O6 O 0.04376(11) 0.66913(16) 0.11164(8) 0.0336(6) Uani 1 1 d . . .
C7 C 0.1396(2) 0.4450(3) 0.10290(16) 0.0529(12) Uani 1 1 d . . .
H7A H 0.1795 0.4293 0.0929 0.063 Uiso 1 1 calc R . .
H7B H 0.1277 0.4069 0.1314 0.063 Uiso 1 1 calc R . .
C8 C 0.1015(3) 0.4289(3) 0.05761(18) 0.0845(19) Uani 1 1 d . . .
H8A H 0.1047 0.3698 0.0473 0.127 Uiso 1 1 calc R . .
H8B H 0.1133 0.4649 0.0284 0.127 Uiso 1 1 calc R . .
H8C H 0.0614 0.4414 0.0671 0.127 Uiso 1 1 calc R . .
C9 C -0.05329(17) 0.6058(3) 0.20268(15) 0.0446(11) Uani 1 1 d . . .
H9A H -0.0448 0.5537 0.2224 0.053 Uiso 1 1 calc R . .
H9B H -0.0770 0.6427 0.2253 0.053 Uiso 1 1 calc R . .
C10 C -0.08762(19) 0.5836(3) 0.15414(17) 0.0553(12) Uani 1 1 d . . .
H10A H -0.1236 0.5554 0.1643 0.083 Uiso 1 1 calc R . .
H10B H -0.0647 0.5460 0.1320 0.083 Uiso 1 1 calc R . .
H10C H -0.0968 0.6350 0.1348 0.083 Uiso 1 1 calc R . .
C11 C 0.17061(16) 0.6696(2) 0.27218(12) 0.0236(8) Uani 1 1 d . . .
C12 C 0.15161(16) 0.7013(2) 0.32032(12) 0.0266(9) Uani 1 1 d . . .
C13 C 0.19300(17) 0.7254(2) 0.35727(13) 0.0319(9) Uani 1 1 d . . .
H13A H 0.1809 0.7485 0.3896 0.038 Uiso 1 1 calc R . .
C14 C 0.25082(17) 0.7159(2) 0.34726(13) 0.0367(10) Uani 1 1 d . . .
H14A H 0.2785 0.7337 0.3723 0.044 Uiso 1 1 calc R . .
C15 C 0.26915(16) 0.6805(2) 0.30065(13) 0.0330(10) Uani 1 1 d . . .
H15A H 0.3093 0.6725 0.2946 0.040 Uiso 1 1 calc R . .
C16 C 0.22969(15) 0.6567(2) 0.26281(12) 0.0269(9) Uani 1 1 d . . .
C21 C 0.08324(16) 0.7761(2) 0.05665(12) 0.0276(9) Uani 1 1 d . . .
C22 C 0.04463(16) 0.8417(2) 0.06893(12) 0.0296(9) Uani 1 1 d . . .
C23 C 0.04301(17) 0.9121(3) 0.03677(13) 0.0365(10) Uani 1 1 d . . .
H23A H 0.0185 0.9578 0.0456 0.044 Uiso 1 1 calc R . .
C24 C 0.07612(17) 0.9169(3) -0.00746(13) 0.0390(10) Uani 1 1 d . . .
H24A H 0.0742 0.9654 -0.0290 0.047 Uiso 1 1 calc R . .
C25 C 0.11204(16) 0.8514(2) -0.02055(13) 0.0346(10) Uani 1 1 d . . .
H25A H 0.1341 0.8548 -0.0517 0.041 Uiso 1 1 calc R . .
C26 C 0.11687(16) 0.7801(2) 0.01096(13) 0.0294(9) Uani 1 1 d . . .
C31 C 0.08908(16) 0.7017(2) 0.33496(11) 0.0240(9) Uani 1 1 d . . .
C32 C 0.05795(17) 0.7764(2) 0.33769(13) 0.0303(9) Uani 1 1 d . . .
C33 C -0.00013(17) 0.7737(3) 0.35194(14) 0.0392(10) Uani 1 1 d . . .
H33A H -0.0214 0.8247 0.3542 0.047 Uiso 1 1 calc R . .
C34 C -0.02761(17) 0.6984(3) 0.36287(14) 0.0402(10) Uani 1 1 d . . .
C35 C 0.00407(17) 0.6252(3) 0.36061(13) 0.0366(10) Uani 1 1 d . . .
H35A H -0.0141 0.5735 0.3690 0.044 Uiso 1 1 calc R . .
C36 C 0.06215(16) 0.6252(2) 0.34628(12) 0.0269(9) Uani 1 1 d . . .
C37 C 0.08611(18) 0.8589(2) 0.32497(14) 0.0399(11) Uani 1 1 d . . .
H37A H 0.0577 0.9043 0.3285 0.060 Uiso 1 1 calc R . .
H37B H 0.1006 0.8575 0.2891 0.060 Uiso 1 1 calc R . .
H37C H 0.1183 0.8688 0.3490 0.060 Uiso 1 1 calc R . .
C38 C -0.0915(2) 0.6955(3) 0.37760(19) 0.0695(15) Uani 1 1 d . . .
H38A H -0.1073 0.7526 0.3776 0.104 Uiso 1 1 calc R . .
H38B H -0.0957 0.6708 0.4124 0.104 Uiso 1 1 calc R . .
H38C H -0.1125 0.6611 0.3522 0.104 Uiso 1 1 calc R . .
C39 C 0.09518(17) 0.5436(2) 0.34554(14) 0.0385(10) Uani 1 1 d . . .
H39A H 0.0713 0.4989 0.3607 0.058 Uiso 1 1 calc R . .
H39B H 0.1307 0.5497 0.3660 0.058 Uiso 1 1 calc R . .
H39C H 0.1050 0.5290 0.3095 0.058 Uiso 1 1 calc R . .
C41 C 0.00487(16) 0.8394(2) 0.11517(13) 0.0300(9) Uani 1 1 d . . .
C42 C 0.02432(16) 0.8665(2) 0.16435(13) 0.0301(9) Uani 1 1 d . . .
C43 C -0.01454(17) 0.8647(2) 0.20608(14) 0.0341(10) Uani 1 1 d . . .
H43A H -0.0013 0.8812 0.2396 0.041 Uiso 1 1 calc R . .
C44 C -0.07167(17) 0.8397(2) 0.20039(14) 0.0331(9) Uani 1 1 d . . .
C45 C -0.08969(17) 0.8148(2) 0.15135(14) 0.0352(10) Uani 1 1 d . . .
H45A H -0.1287 0.7980 0.1466 0.042 Uiso 1 1 calc R . .
C46 C -0.05232(17) 0.8135(2) 0.10880(14) 0.0346(10) Uani 1 1 d . . .
C47 C 0.08498(16) 0.8984(3) 0.17207(13) 0.0377(10) Uani 1 1 d . . .
H47A H 0.0905 0.9139 0.2087 0.057 Uiso 1 1 calc R . .
H47B H 0.0913 0.9477 0.1499 0.057 Uiso 1 1 calc R . .
H47C H 0.1126 0.8542 0.1626 0.057 Uiso 1 1 calc R . .
C48 C -0.11202(17) 0.8412(3) 0.24636(15) 0.0478(11) Uani 1 1 d . . .
H48A H -0.0983 0.8016 0.2729 0.072 Uiso 1 1 calc R . .
H48B H -0.1509 0.8248 0.2350 0.072 Uiso 1 1 calc R . .
H48C H -0.1132 0.8980 0.2611 0.072 Uiso 1 1 calc R . .
C49 C -0.07408(18) 0.7826(3) 0.05605(14) 0.0489(12) Uani 1 1 d . . .
H49A H -0.1149 0.7666 0.0590 0.073 Uiso 1 1 calc R . .
H49B H -0.0513 0.7338 0.0450 0.073 Uiso 1 1 calc R . .
H49C H -0.0701 0.8277 0.0302 0.073 Uiso 1 1 calc R . .
C51 C 0.25056(15) 0.6177(2) 0.21299(13) 0.0258(9) Uani 1 1 d . . .
C52 C 0.26465(15) 0.5320(2) 0.21179(13) 0.0300(9) Uani 1 1 d . . .
C53 C 0.28145(15) 0.4963(2) 0.16517(14) 0.0337(10) Uani 1 1 d . . .
H53A H 0.2909 0.4382 0.1644 0.040 Uiso 1 1 calc R . .
C54 C 0.28503(16) 0.5425(2) 0.11949(13) 0.0331(10) Uani 1 1 d . . .
C55 C 0.27119(16) 0.6278(2) 0.12158(13) 0.0316(9) Uani 1 1 d . . .
H55A H 0.2730 0.6604 0.0906 0.038 Uiso 1 1 calc R . .
C56 C 0.25474(15) 0.6664(2) 0.16814(12) 0.0255(8) Uani 1 1 d . . .
C57 C 0.26012(18) 0.4782(2) 0.26091(13) 0.0428(11) Uani 1 1 d . . .
H57A H 0.2721 0.4205 0.2529 0.064 Uiso 1 1 calc R . .
H57B H 0.2200 0.4781 0.2733 0.064 Uiso 1 1 calc R . .
H57C H 0.2853 0.5015 0.2880 0.064 Uiso 1 1 calc R . .
C58 C 0.30336(18) 0.5028(3) 0.06872(14) 0.0468(11) Uani 1 1 d . . .
H58A H 0.3111 0.4429 0.0742 0.070 Uiso 1 1 calc R . .
H58B H 0.3385 0.5305 0.0560 0.070 Uiso 1 1 calc R . .
H58C H 0.2724 0.5093 0.0429 0.070 Uiso 1 1 calc R . .
C59 C 0.24218(16) 0.7592(2) 0.16905(13) 0.0328(10) Uani 1 1 d . . .
H59A H 0.2311 0.7761 0.2044 0.049 Uiso 1 1 calc R . .
H59B H 0.2104 0.7717 0.1449 0.049 Uiso 1 1 calc R . .
H59C H 0.2768 0.7903 0.1584 0.049 Uiso 1 1 calc R . .
C61 C 0.15397(17) 0.7098(2) -0.00788(12) 0.0284(9) Uani 1 1 d . . .
C62 C 0.21437(17) 0.7182(2) -0.00895(12) 0.0315(10) Uani 1 1 d . . .
C63 C 0.24754(18) 0.6547(3) -0.03132(13) 0.0363(10) Uani 1 1 d . . .
H63A H 0.2884 0.6604 -0.0316 0.044 Uiso 1 1 calc R . .
C64 C 0.22314(19) 0.5837(3) -0.05317(13) 0.0387(11) Uani 1 1 d . . .
C65 C 0.1641(2) 0.5755(2) -0.05087(13) 0.0397(11) Uani 1 1 d . . .
H65A H 0.1467 0.5263 -0.0648 0.048 Uiso 1 1 calc R . .
C66 C 0.12883(17) 0.6370(2) -0.02880(13) 0.0329(10) Uani 1 1 d . . .
C67 C 0.24402(18) 0.7944(2) 0.01330(14) 0.0422(11) Uani 1 1 d . . .
H67A H 0.2859 0.7890 0.0085 0.063 Uiso 1 1 calc R . .
H67B H 0.2352 0.7988 0.0506 0.063 Uiso 1 1 calc R . .
H67C H 0.2302 0.8449 -0.0047 0.063 Uiso 1 1 calc R . .
C68 C 0.2603(2) 0.5170(3) -0.07895(14) 0.0591(14) Uani 1 1 d . . .
H68A H 0.2356 0.4718 -0.0922 0.089 Uiso 1 1 calc R . .
H68B H 0.2875 0.4940 -0.0534 0.089 Uiso 1 1 calc R . .
H68C H 0.2818 0.5422 -0.1079 0.089 Uiso 1 1 calc R . .
C69 C 0.06378(18) 0.6256(3) -0.02953(14) 0.0445(11) Uani 1 1 d . . .
H69A H 0.0500 0.6142 0.0059 0.067 Uiso 1 1 calc R . .
H69B H 0.0538 0.5782 -0.0523 0.067 Uiso 1 1 calc R . .
H69C H 0.0455 0.6769 -0.0427 0.067 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'
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
C7 Zn1 O4 135.28(14) . . ?
C7 Zn1 O1 120.48(15) . . ?
O4 Zn1 O1 103.16(10) . . ?
C9 Zn2 O3 139.48(13) . . ?
C9 Zn2 O6 118.03(14) . . ?
O3 Zn2 O6 101.53(10) . . ?
C2 O1 Zn1 129.0(2) . . ?
O3 C2 O1 123.6(3) . . ?
O3 C2 C11 116.7(3) . . ?
O1 C2 C11 119.7(3) . . ?
C2 O3 Zn2 115.0(2) . . ?
C5 O4 Zn1 115.1(2) . . ?
O4 C5 O6 123.2(3) . . ?
O4 C5 C21 117.5(3) . . ?
O6 C5 C21 119.2(3) . . ?
C5 O6 Zn2 129.1(2) . . ?
C8 C7 Zn1 117.5(3) . . ?
C10 C9 Zn2 112.6(3) . . ?
C16 C11 C12 120.5(3) . . ?
C16 C11 C2 120.3(3) . . ?
C12 C11 C2 119.1(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 C31 119.4(3) . . ?
C11 C12 C31 121.7(3) . . ?
C14 C13 C12 120.7(3) . . ?
C13 C14 C15 120.3(3) . . ?
C16 C15 C14 120.9(4) . . ?
C15 C16 C11 118.8(3) . . ?
C15 C16 C51 119.8(3) . . ?
C11 C16 C51 121.3(3) . . ?
C26 C21 C22 120.2(3) . . ?
C26 C21 C5 119.5(3) . . ?
C22 C21 C5 120.3(3) . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 C41 118.1(3) . . ?
C21 C22 C41 123.1(3) . . ?
C24 C23 C22 121.3(4) . . ?
C23 C24 C25 119.9(4) . . ?
C24 C25 C26 121.5(3) . . ?
C25 C26 C21 118.3(3) . . ?
C25 C26 C61 117.9(3) . . ?
C21 C26 C61 123.7(3) . . ?
C32 C31 C36 120.2(3) . . ?
C32 C31 C12 121.2(3) . . ?
C36 C31 C12 118.6(3) . . ?
C31 C32 C33 119.1(4) . . ?
C31 C32 C37 120.7(3) . . ?
C33 C32 C37 120.2(4) . . ?
C34 C33 C32 121.5(4) . . ?
C35 C34 C33 118.6(4) . . ?
C35 C34 C38 120.0(4) . . ?
C33 C34 C38 121.4(4) . . ?
C34 C35 C36 121.7(4) . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 C39 119.6(3) . . ?
C31 C36 C39 121.4(3) . . ?
C46 C41 C42 119.9(3) . . ?
C46 C41 C22 119.7(3) . . ?
C42 C41 C22 120.3(3) . . ?
C43 C42 C41 118.3(4) . . ?
C43 C42 C47 120.4(3) . . ?
C41 C42 C47 121.3(3) . . ?
C44 C43 C42 122.5(3) . . ?
C45 C44 C43 117.7(3) . . ?
C45 C44 C48 122.0(4) . . ?
C43 C44 C48 120.3(3) . . ?
C44 C45 C46 122.0(4) . . ?
C45 C46 C41 119.5(3) . . ?
C45 C46 C49 119.7(4) . . ?
C41 C46 C49 120.8(3) . . ?
C56 C51 C52 120.5(3) . . ?
C56 C51 C16 119.7(3) . . ?
C52 C51 C16 119.7(3) . . ?
C53 C52 C51 119.0(3) . . ?
C53 C52 C57 120.3(3) . . ?
C51 C52 C57 120.7(3) . . ?
C52 C53 C54 122.1(4) . . ?
C53 C54 C55 118.0(3) . . ?
C53 C54 C58 121.7(4) . . ?
C55 C54 C58 120.3(3) . . ?
C56 C55 C54 121.5(3) . . ?
C51 C56 C55 118.8(3) . . ?
C51 C56 C59 121.4(3) . . ?
C55 C56 C59 119.8(3) . . ?
C66 C61 C62 119.0(3) . . ?
C66 C61 C26 120.3(3) . . ?
C62 C61 C26 120.5(3) . . ?
C63 C62 C61 119.2(4) . . ?
C63 C62 C67 119.3(4) . . ?
C61 C62 C67 121.5(3) . . ?
C64 C63 C62 122.4(4) . . ?
C65 C64 C63 117.8(4) . . ?
C65 C64 C68 121.1(4) . . ?
C63 C64 C68 121.1(4) . . ?
C64 C65 C66 122.2(4) . . ?
C65 C66 C61 119.5(4) . . ?
C65 C66 C69 119.4(4) . . ?
C61 C66 C69 121.1(4) . . ?
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 C7 1.950(4) . ?
Zn1 O4 1.971(2) . ?
Zn1 O1 1.998(2) . ?
Zn2 C9 1.949(4) . ?
Zn2 O3 1.960(2) . ?
Zn2 O6 2.007(2) . ?
O1 C2 1.268(4) . ?
C2 O3 1.265(4) . ?
C2 C11 1.499(5) . ?
O4 C5 1.258(4) . ?
C5 O6 1.264(4) . ?
C5 C21 1.504(5) . ?
C7 C8 1.480(6) . ?
C9 C10 1.518(5) . ?
C11 C16 1.403(5) . ?
C11 C12 1.404(4) . ?
C12 C13 1.400(5) . ?
C12 C31 1.494(5) . ?
C13 C14 1.370(5) . ?
C14 C15 1.388(5) . ?
C15 C16 1.385(5) . ?
C16 C51 1.500(5) . ?
C21 C26 1.408(5) . ?
C21 C22 1.409(5) . ?
C22 C23 1.391(5) . ?
C22 C41 1.501(5) . ?
C23 C24 1.371(5) . ?
C24 C25 1.374(5) . ?
C25 C26 1.398(5) . ?
C26 C61 1.490(5) . ?
C31 C32 1.391(5) . ?
C31 C36 1.398(5) . ?
C32 C33 1.393(5) . ?
C32 C37 1.500(5) . ?
C33 C34 1.385(5) . ?
C34 C35 1.376(5) . ?
C34 C38 1.526(6) . ?
C35 C36 1.393(5) . ?
C36 C39 1.506(5) . ?
C41 C46 1.395(5) . ?
C41 C42 1.407(5) . ?
C42 C43 1.398(5) . ?
C42 C47 1.505(5) . ?
C43 C44 1.388(5) . ?
C44 C45 1.383(5) . ?
C44 C48 1.504(5) . ?
C45 C46 1.392(5) . ?
C46 C49 1.524(5) . ?
C51 C56 1.390(5) . ?
C51 C52 1.402(5) . ?
C52 C53 1.379(5) . ?
C52 C57 1.526(5) . ?
C53 C54 1.385(5) . ?
C54 C55 1.396(5) . ?
C54 C58 1.507(5) . ?
C55 C56 1.395(5) . ?
C56 C59 1.504(5) . ?
C61 C66 1.402(5) . ?
C61 C62 1.404(5) . ?
C62 C63 1.392(5) . ?
C62 C67 1.504(5) . ?
C63 C64 1.382(5) . ?
C64 C65 1.374(5) . ?
C64 C68 1.517(5) . ?
C65 C66 1.394(5) . ?
C66 C69 1.516(5) . ?
