#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308536.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_4308536
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
Canada
;
_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            'C24 H24 O6 Zn'
_chemical_formula_weight         473.80
_chemical_name_systematic
; 
 ? 
;
_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                98.866(2)
_cell_angle_beta                 90.857(2)
_cell_angle_gamma                95.610(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1000(3)
_cell_length_b                   13.6800(6)
_cell_length_c                   15.7170(6)
_cell_measurement_temperature    295(2)
_cell_volume                     2345.69(15)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.051
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21241
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.8127
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0072(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1057P)²+0.9632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                4976
_reflns_number_total             8256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048443hsi20041105_045035.cif
_cod_data_source_block           04038
_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 
;
_cod_database_code               4308536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.08469(5) -0.10094(5) 1.46879(4) 0.0483(2) Uani 1 1 d . . .
Zn2 Zn 0.45895(6) 0.37377(5) 1.04078(4) 0.0528(3) Uani 1 1 d . . .
O11 O 0.0271(4) -0.2187(3) 1.3839(3) 0.0663(11) Uani 1 1 d . . .
O12 O -0.1216(4) -0.1238(3) 1.3976(3) 0.0723(12) Uani 1 1 d . . .
C13 C -0.0781(6) -0.2001(5) 1.3638(4) 0.0553(15) Uani 1 1 d . . .
C14 C -0.1512(5) -0.2725(4) 1.2957(4) 0.0516(14) Uani 1 1 d . . .
C15 C -0.2279(5) -0.3512(4) 1.3192(4) 0.0544(14) Uani 1 1 d . . .
C16 C -0.3001(5) -0.4124(4) 1.2560(4) 0.0509(14) Uani 1 1 d . . .
H16A H -0.3514 -0.4644 1.2713 0.061 Uiso 1 1 calc R . .
C17 C -0.2980(4) -0.3985(4) 1.1710(3) 0.0465(13) Uani 1 1 d . . .
C18 C -0.2252(5) -0.3192(4) 1.1485(4) 0.0501(14) Uani 1 1 d . . .
H18A H -0.2253 -0.3086 1.0915 0.060 Uiso 1 1 calc R . .
C19 C -0.1511(5) -0.2544(4) 1.2100(4) 0.0496(13) Uani 1 1 d . . .
C20 C -0.3720(5) -0.4675(5) 1.1034(4) 0.0521(14) Uani 1 1 d . . .
O21 O -0.4309(3) -0.5420(3) 1.1259(2) 0.0644(11) Uani 1 1 d . . .
O22 O -0.3689(3) -0.4516(3) 1.0265(2) 0.0584(10) Uani 1 1 d . . .
C23 C -0.2357(4) -0.3719(4) 1.4099(2) 0.0646(17) Uani 1 1 d G . .
C24 C -0.3475(4) -0.3748(4) 1.4486(3) 0.090(2) Uani 1 1 d G . .
H24A H -0.4161 -0.3633 1.4184 0.108 Uiso 1 1 calc R . .
C25 C -0.3568(6) -0.3948(5) 1.5325(3) 0.120(3) Uani 1 1 d G . .
H25A H -0.4316 -0.3968 1.5584 0.144 Uiso 1 1 calc R . .
C26 C -0.2543(7) -0.4119(4) 1.5776(2) 0.123(4) Uani 1 1 d G . .
H26A H -0.2606 -0.4253 1.6337 0.147 Uiso 1 1 calc R . .
C27 C -0.1425(6) -0.4090(4) 1.5389(3) 0.127(4) Uani 1 1 d G . .
H27A H -0.0739 -0.4205 1.5691 0.152 Uiso 1 1 calc R . .
C28 C -0.1332(4) -0.3890(4) 1.4551(3) 0.089(2) Uani 1 1 d G . .
H28A H -0.0584 -0.3870 1.4292 0.107 Uiso 1 1 calc R . .
C31 C -0.0764(4) -0.1686(3) 1.1821(3) 0.0587(16) Uani 1 1 d G . .
C32 C -0.1318(4) -0.1075(4) 1.1339(3) 0.079(2) Uani 1 1 d G . .
H32A H -0.2145 -0.1189 1.1212 0.095 Uiso 1 1 calc R . .
C33 C -0.0635(6) -0.0293(3) 1.1048(3) 0.109(3) Uani 1 1 d G . .
H33A H -0.1005 0.0116 1.0726 0.131 Uiso 1 1 calc R . .
C34 C 0.0602(6) -0.0122(3) 1.1239(3) 0.115(4) Uani 1 1 d G . .
H34A H 0.1059 0.0402 1.1044 0.138 Uiso 1 1 calc R . .
C35 C 0.1155(4) -0.0733(4) 1.1721(3) 0.101(3) Uani 1 1 d G . .
H35A H 0.1983 -0.0619 1.1848 0.121 Uiso 1 1 calc R . .
C36 C 0.0472(4) -0.1515(4) 1.2012(3) 0.077(2) Uani 1 1 d G . .
H36A H 0.0843 -0.1924 1.2334 0.092 Uiso 1 1 calc R . .
O41 O 0.1461(3) 0.0108(3) 1.4154(2) 0.0556(10) Uani 1 1 d . . .
O42 O -0.0108(3) 0.1036(3) 1.4206(2) 0.0562(10) Uani 1 1 d . . .
C43 C 0.0908(5) 0.0793(4) 1.3933(3) 0.0465(13) Uani 1 1 d . . .
C44 C 0.1479(5) 0.1373(4) 1.3292(3) 0.0428(12) Uani 1 1 d . . .
C45 C 0.2704(5) 0.1348(4) 1.3128(3) 0.0489(13) Uani 1 1 d . . .
H45A H 0.3163 0.0967 1.3423 0.059 Uiso 1 1 calc R . .
C46 C 0.3252(4) 0.1879(4) 1.2531(3) 0.0463(13) Uani 1 1 d . . .
C47 C 0.2540(5) 0.2433(4) 1.2075(3) 0.0451(13) Uani 1 1 d . . .
C48 C 0.1305(5) 0.2452(4) 1.2220(3) 0.0458(13) Uani 1 1 d . . .
C49 C 0.0798(5) 0.1934(4) 1.2844(3) 0.0477(13) Uani 1 1 d . . .
H49A H -0.0016 0.1965 1.2963 0.057 Uiso 1 1 calc R . .
C50 C 0.3141(5) 0.3077(5) 1.1465(4) 0.0513(14) Uani 1 1 d . . .
O51 O 0.3632(3) 0.2629(3) 1.0812(2) 0.0576(10) Uani 1 1 d . . .
O52 O 0.3154(4) 0.3977(3) 1.1635(3) 0.0660(11) Uani 1 1 d . . .
C53 C 0.0546(3) 0.2997(3) 1.1705(2) 0.0525(14) Uani 1 1 d G . .
C54 C 0.0486(4) 0.2774(3) 1.0811(2) 0.0718(18) Uani 1 1 d G . .
H54A H 0.0900 0.2265 1.0531 0.086 Uiso 1 1 calc R . .
C55 C -0.0194(4) 0.3312(4) 1.0335(2) 0.086(2) Uani 1 1 d G . .
H55A H -0.0235 0.3163 0.9737 0.103 Uiso 1 1 calc R . .
C56 C -0.0814(4) 0.4074(4) 1.0753(3) 0.093(3) Uani 1 1 d G . .
H56A H -0.1269 0.4434 1.0435 0.112 Uiso 1 1 calc R . .
C57 C -0.0754(4) 0.4297(3) 1.1647(3) 0.092(3) Uani 1 1 d G . .
H57A H -0.1169 0.4806 1.1927 0.111 Uiso 1 1 calc R . .
C58 C -0.0074(4) 0.3758(3) 1.2123(2) 0.0715(19) Uani 1 1 d G . .
H58A H -0.0034 0.3908 1.2721 0.086 Uiso 1 1 calc R . .
C61 C 0.4592(2) 0.1868(3) 1.2404(3) 0.0543(15) Uani 1 1 d G . .
C62 C 0.5072(4) 0.0962(3) 1.2204(3) 0.0759(19) Uani 1 1 d G . .
H62A H 0.4570 0.0370 1.2170 0.091 Uiso 1 1 calc R . .
C63 C 0.6301(4) 0.0940(3) 1.2055(3) 0.104(3) Uani 1 1 d G . .
H63A H 0.6621 0.0334 1.1921 0.124 Uiso 1 1 calc R . .
C64 C 0.7050(3) 0.1824(4) 1.2105(3) 0.091(2) Uani 1 1 d G . .
H64A H 0.7872 0.1809 1.2005 0.109 Uiso 1 1 calc R . .
C65 C 0.6570(3) 0.2730(3) 1.2305(3) 0.082(2) Uani 1 1 d G . .
H65A H 0.7071 0.3321 1.2339 0.099 Uiso 1 1 calc R . .
C66 C 0.5341(3) 0.2752(3) 1.2454(3) 0.0610(16) Uani 1 1 d G . .
H66A H 0.5020 0.3358 1.2588 0.073 Uiso 1 1 calc R . .
O201 O 0.2489(4) -0.1309(4) 1.5065(3) 0.0757(12) Uiso 1 1 d D . .
H20A H 0.2726 -0.0757 1.5327 0.114 Uiso 1 1 calc R . .
C202 C 0.2777(12) -0.2028(10) 1.5541(8) 0.167(5) Uiso 1 1 d D . .
H20B H 0.3650 -0.2032 1.5551 0.201 Uiso 1 1 calc R . .
H20C H 0.2542 -0.1827 1.6129 0.201 Uiso 1 1 calc R . .
C203 C 0.2290(14) -0.2952(12) 1.5283(11) 0.228(7) Uiso 1 1 d D . .
H20D H 0.2542 -0.3374 1.5673 0.342 Uiso 1 1 calc R . .
H20E H 0.2552 -0.3183 1.4715 0.342 Uiso 1 1 calc R . .
H20F H 0.1423 -0.2969 1.5275 0.342 Uiso 1 1 calc R . .
O301 O 0.5609(4) 0.3054(4) 0.9528(3) 0.0886(14) Uiso 1 1 d D . .
H30A H 0.5934 0.3335 0.9155 0.133 Uiso 1 1 calc R . .
C302 C 0.6328(13) 0.2245(10) 0.9707(10) 0.194(6) Uiso 1 1 d D . .
H30B H 0.7025 0.2217 0.9343 0.232 Uiso 1 1 calc R . .
H30C H 0.6613 0.2367 1.0304 0.232 Uiso 1 1 calc R . .
C303 C 0.5616(13) 0.1386(12) 0.9547(10) 0.211(6) Uiso 1 1 d D . .
H30D H 0.6056 0.0856 0.9681 0.317 Uiso 1 1 calc R . .
H30E H 0.5367 0.1256 0.8949 0.317 Uiso 1 1 calc R . .
H30F H 0.4915 0.1428 0.9895 0.317 Uiso 1 1 calc R . .
O401 O 0.3258(8) 0.0327(7) 1.6083(5) 0.163(3) Uiso 1 1 d D . .
H40A H 0.2628 0.0594 1.6087 0.245 Uiso 1 1 calc R . .
C402 C 0.4182(15) 0.0928(13) 1.5780(12) 0.243(8) Uiso 1 1 d D . .
H40B H 0.3870 0.1407 1.5462 0.291 Uiso 1 1 calc R . .
H40C H 0.4725 0.0540 1.5422 0.291 Uiso 1 1 calc R . .
C403 C 0.4773(17) 0.1409(15) 1.6602(12) 0.264(9) Uiso 1 1 d D . .
H40D H 0.5444 0.1867 1.6493 0.397 Uiso 1 1 calc R . .
H40E H 0.5060 0.0913 1.6902 0.397 Uiso 1 1 calc R . .
H40F H 0.4201 0.1763 1.6948 0.397 Uiso 1 1 calc R . .
O501 O 0.7203(9) 0.4145(7) 0.8755(6) 0.097(3) Uiso 0.60 1 d PD A 1
H50A H 0.6862 0.4605 0.8617 0.146 Uiso 0.60 1 calc PR A 1
C502 C 0.7940(15) 0.3835(14) 0.8147(11) 0.137(6) Uiso 0.60 1 d PD A 1
H50B H 0.8346 0.3277 0.8278 0.164 Uiso 0.60 1 calc PR A 1
H50C H 0.8535 0.4363 0.8033 0.164 Uiso 0.60 1 calc PR A 1
C503 C 0.704(3) 0.354(3) 0.7443(11) 0.208(13) Uiso 0.60 1 d PD A 1
H50D H 0.6258 0.3694 0.7642 0.311 Uiso 0.60 1 calc PR A 1
H50E H 0.7021 0.2839 0.7247 0.311 Uiso 0.60 1 calc PR A 1
H50F H 0.7254 0.3896 0.6976 0.311 Uiso 0.60 1 calc PR A 1
O601 O 0.6550(10) 0.3985(9) 0.8352(7) 0.069(3) Uiso 0.40 1 d PD B 2
H60A H 0.6637 0.3447 0.8501 0.104 Uiso 0.40 1 calc PR B 2
C602 C 0.669(3) 0.391(10) 0.7464(17) 0.52(9) Uiso 0.40 1 d PD B 2
H60B H 0.6381 0.4471 0.7250 0.622 Uiso 0.40 1 calc PR B 2
H60C H 0.6272 0.3302 0.7164 0.622 Uiso 0.40 1 calc PR B 2
C603 C 0.805(2) 0.3931(19) 0.7339(16) 0.111(7) Uiso 0.40 1 d PD B 2
H60D H 0.8295 0.3279 0.7355 0.167 Uiso 0.40 1 calc PR B 2
H60E H 0.8473 0.4396 0.7792 0.167 Uiso 0.40 1 calc PR B 2
H60F H 0.8244 0.4128 0.6793 0.167 Uiso 0.40 1 calc PR B 2
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
O41 Zn1 O42 129.81(17) . 2_558 ?
O41 Zn1 O11 112.67(17) . . ?
O42 Zn1 O11 112.17(17) 2_558 . ?
O41 Zn1 O201 94.46(19) . . ?
O42 Zn1 O201 95.98(17) 2_558 . ?
O11 Zn1 O201 103.56(18) . . ?
O41 Zn1 C13 105.91(17) . . ?
O42 Zn1 C13 102.45(17) 2_558 . ?
O11 Zn1 C13 28.80(18) . . ?
O201 Zn1 C13 132.3(2) . . ?
O22 Zn2 O21 111.93(18) 2_557 1_665 ?
O22 Zn2 O51 115.21(16) 2_557 . ?
O21 Zn2 O51 116.18(16) 1_665 . ?
O22 Zn2 O301 102.04(19) 2_557 . ?
O21 Zn2 O301 106.83(19) 1_665 . ?
O51 Zn2 O301 102.72(19) . . ?
O22 Zn2 C50 107.17(17) 2_557 . ?
O21 Zn2 C50 96.98(18) 1_665 . ?
O51 Zn2 C50 29.48(18) . . ?
O301 Zn2 C50 131.6(2) . . ?
C13 O11 Zn1 102.4(4) . . ?
O12 C13 O11 121.9(5) . . ?
O12 C13 C14 119.5(6) . . ?
O11 C13 C14 118.5(5) . . ?
O12 C13 Zn1 73.2(3) . . ?
O11 C13 Zn1 48.7(3) . . ?
C14 C13 Zn1 167.1(5) . . ?
C15 C14 C19 120.4(5) . . ?
C15 C14 C13 120.2(5) . . ?
C19 C14 C13 119.1(5) . . ?
C16 C15 C14 118.8(5) . . ?
C16 C15 C23 118.3(5) . . ?
C14 C15 C23 122.9(5) . . ?
C17 C16 C15 121.8(5) . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 C20 121.1(5) . . ?
C18 C17 C20 119.7(5) . . ?
C17 C18 C19 121.3(5) . . ?
C18 C19 C14 118.4(5) . . ?
C18 C19 C31 118.8(5) . . ?
C14 C19 C31 122.8(5) . . ?
O21 C20 O22 123.2(5) . . ?
O21 C20 C17 117.4(5) . . ?
O22 C20 C17 119.3(5) . . ?
C20 O21 Zn2 118.0(4) . 1_445 ?
C20 O22 Zn2 134.2(4) . 2_557 ?
C24 C23 C28 120.0 . . ?
C24 C23 C15 119.1(4) . . ?
C28 C23 C15 120.9(4) . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C19 118.9(4) . . ?
C36 C31 C19 121.0(4) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C43 O41 Zn1 129.2(4) . . ?
C43 O42 Zn1 131.5(4) . 2_558 ?
O41 C43 O42 125.7(5) . . ?
O41 C43 C44 117.9(5) . . ?
O42 C43 C44 116.4(5) . . ?
C49 C44 C45 119.1(5) . . ?
C49 C44 C43 120.7(5) . . ?
C45 C44 C43 120.2(5) . . ?
C46 C45 C44 121.1(5) . . ?
C45 C46 C47 118.8(5) . . ?
C45 C46 C61 119.3(5) . . ?
C47 C46 C61 121.9(4) . . ?
C48 C47 C46 120.9(5) . . ?
C48 C47 C50 119.4(5) . . ?
C46 C47 C50 119.5(4) . . ?
C49 C48 C47 118.4(5) . . ?
C49 C48 C53 120.9(4) . . ?
C47 C48 C53 120.6(4) . . ?
C44 C49 C48 121.6(5) . . ?
O52 C50 O51 124.1(5) . . ?
O52 C50 C47 119.2(5) . . ?
O51 C50 C47 116.7(5) . . ?
O52 C50 Zn2 75.5(3) . . ?
O51 C50 Zn2 49.3(3) . . ?
C47 C50 Zn2 162.2(4) . . ?
C50 O51 Zn2 101.2(4) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C48 120.5(3) . . ?
C58 C53 C48 119.4(3) . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C46 119.3(3) . . ?
C66 C61 C46 120.6(3) . . ?
C61 C62 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C202 O201 Zn1 128.6(6) . . ?
C203 C202 O201 117.6(13) . . ?
C302 O301 Zn2 122.1(7) . . ?
C303 C302 O301 108.2(12) . . ?
O401 C402 C403 99.9(14) . . ?
O501 C502 C503 98.2(13) . . ?
O601 C602 C603 105(2) . . ?
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 O41 1.926(4) . ?
Zn1 O42 1.936(4) 2_558 ?
Zn1 O11 1.973(4) . ?
Zn1 O201 2.008(4) . ?
Zn1 C13 2.563(6) . ?
Zn2 O22 1.943(4) 2_557 ?
Zn2 O21 1.953(4) 1_665 ?
Zn2 O51 1.958(4) . ?
Zn2 O301 1.980(5) . ?
Zn2 C50 2.534(5) . ?
O11 C13 1.265(7) . ?
O12 C13 1.242(7) . ?
C13 C14 1.508(8) . ?
C14 C15 1.404(8) . ?
C14 C19 1.407(8) . ?
C15 C16 1.386(8) . ?
C15 C23 1.498(7) . ?
C16 C17 1.378(7) . ?
C17 C18 1.382(7) . ?
C17 C20 1.486(8) . ?
C18 C19 1.402(8) . ?
C19 C31 1.495(6) . ?
C20 O21 1.256(7) . ?
C20 O22 1.261(6) . ?
O21 Zn2 1.953(4) 1_445 ?
O22 Zn2 1.943(4) 2_557 ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
O41 C43 1.258(7) . ?
O42 C43 1.269(6) . ?
O42 Zn1 1.936(4) 2_558 ?
C43 C44 1.488(7) . ?
C44 C49 1.386(7) . ?
C44 C45 1.391(7) . ?
C45 C46 1.385(7) . ?
C46 C47 1.406(7) . ?
C46 C61 1.505(6) . ?
C47 C48 1.396(7) . ?
C47 C50 1.519(7) . ?
C48 C49 1.390(7) . ?
C48 C53 1.487(6) . ?
C50 O52 1.218(7) . ?
C50 O51 1.271(7) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
O201 C202 1.382(11) . ?
C202 C203 1.325(14) . ?
O301 C302 1.484(12) . ?
C302 C303 1.338(14) . ?
O401 C402 1.388(14) . ?
C402 C403 1.469(15) . ?
O501 C502 1.315(13) . ?
C502 C503 1.460(16) . ?
O601 C602 1.40(2) . ?
C602 C603 1.52(2) . ?
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
O201 H20A O401 0.82 1.80 2.604(10) 168.7 .
O301 H30A O601 0.82 1.76 2.580(13) 176.2 .
O301 H30A O501 0.82 1.88 2.635(11) 152.2 .
O401 H40A O12 0.82 1.88 2.698(9) 176.0 2_558
O501 H50A O52 0.82 2.04 2.794(11) 152.7 2_667
O601 H60A O301 0.82 2.10 2.580(13) 117.4 .
