#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/75/4327534.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_4327534
loop_
_publ_author_name
'Ponnaiyan Ayyappan'
'Owen R. Evans'
'Wenbin Lin'
_publ_section_title
;
 A Novel Coordination Polymer Containing Both Interdigitated 1D Chains and
 Interpenetrated 2D Grids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3328
_journal_page_last               3330
_journal_paper_doi               10.1021/ic025524+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C88 H75 N4 O14 Zn2.5'
_chemical_formula_weight         1575.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 98.397(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.686(2)
_cell_length_b                   12.6103(16)
_cell_length_c                   38.999(5)
_cell_measurement_temperature    173(2)
_cell_volume                     7631.5(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1206
_diffrn_reflns_av_sigmaI/netI    0.2241
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            28329
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.851
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             3272
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13263
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.2552
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.145
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1694P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.3435
_reflns_number_gt                5265
_reflns_number_total             13263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255242B_s2.cif
_cod_data_source_block           c01063m
_cod_original_cell_volume        7631.6(17)
_cod_original_formula_sum        'C88 H75 N4 O14 Zn2.50'
_cod_database_code               4327534
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Zn1 Zn -0.09868(8) 1.48761(9) 0.00071(3) 0.0473(4) Uani 1 1 d . . .
O1 O -0.1265(5) 1.2278(5) -0.0459(2) 0.060(2) Uani 1 1 d . . .
N1 N -0.9453(6) 2.1360(7) -0.0111(3) 0.061(3) Uani 1 1 d . . .
C1 C -0.1852(7) 1.2985(9) -0.0412(3) 0.047(3) Uani 1 1 d . . .
Zn2 Zn -0.02912(8) 1.25737(9) -0.00750(3) 0.0511(4) Uani 1 1 d . . .
O2 O -0.1816(4) 1.3515(6) -0.0142(2) 0.0513(19) Uani 1 1 d . . .
N2 N -0.7134(17) 2.041(2) 0.2260(5) 0.168(9) Uani 1 1 d . . .
C2 C -0.2574(7) 1.3144(8) -0.0692(3) 0.047(3) Uani 1 1 d . . .
Zn3 Zn 0.0000 0.8021(2) 0.2500 0.0966(9) Uani 1 2 d S . .
O3 O -0.0806(4) 1.4089(5) 0.04882(19) 0.0532(19) Uani 1 1 d . . .
N3 N -0.2031(6) 1.5715(7) 0.0180(2) 0.056(3) Uani 1 1 d . . .
C3 C -0.2626(7) 1.2641(9) -0.1007(3) 0.059(3) Uani 1 1 d . . .
H3A H -0.2192 1.2147 -0.1044 0.071 Uiso 1 1 calc R . .
O4 O -0.0384(5) 1.2403(5) 0.04115(19) 0.0553(19) Uani 1 1 d . . .
C4 C -0.3311(8) 1.2839(9) -0.1276(3) 0.063(3) Uani 1 1 d . . .
H4A H -0.3333 1.2489 -0.1493 0.076 Uiso 1 1 calc R . .
O5 O -0.8713(5) 2.4421(6) 0.0461(2) 0.059(2) Uani 1 1 d . . .
C5 C -0.3960(7) 1.3561(9) -0.1220(3) 0.059(3) Uani 1 1 d . . .
H5A H -0.4419 1.3710 -0.1401 0.070 Uiso 1 1 calc R . .
O6 O -0.9247(5) 2.5480(6) 0.08405(19) 0.062(2) Uani 1 1 d . . .
C6 C -0.3933(7) 1.4062(8) -0.0897(3) 0.051(3) Uani 1 1 d . . .
O7 O -0.0046(4) 1.5991(5) 0.01862(18) 0.0477(18) Uani 1 1 d . . .
C7 C -0.3230(6) 1.3861(8) -0.0644(3) 0.046(3) Uani 1 1 d . . .
H7B H -0.3193 1.4224 -0.0428 0.056 Uiso 1 1 calc R . .
O8 O -0.0602(11) 0.8216(18) 0.1961(5) 0.228(11) Uani 1 1 d . . .
C8 C -0.4624(7) 1.4810(8) -0.0848(3) 0.055(3) Uani 1 1 d . . .
H8A H -0.5072 1.4898 -0.1038 0.067 Uiso 1 1 calc R . .
O9 O -0.1045(10) 0.9276(16) 0.2329(5) 0.175(8) Uani 1 1 d . . .
C9 C -0.4688(7) 1.5381(8) -0.0563(3) 0.052(3) Uani 1 1 d . . .
H9A H -0.4256 1.5268 -0.0369 0.063 Uiso 1 1 calc R . .
C10 C -0.5364(6) 1.6168(8) -0.0520(3) 0.047(3) Uani 1 1 d . . .
C11 C -0.5963(7) 1.6518(8) -0.0798(3) 0.051(3) Uani 1 1 d . . .
H11A H -0.5937 1.6248 -0.1023 0.062 Uiso 1 1 calc R . .
C12 C -0.6591(7) 1.7244(8) -0.0751(3) 0.057(3) Uani 1 1 d . . .
H12A H -0.6986 1.7469 -0.0946 0.068 Uiso 1 1 calc R . .
C13 C -0.6661(7) 1.7661(8) -0.0422(4) 0.060(3) Uani 1 1 d . . .
C14 C -0.6059(7) 1.7309(8) -0.0141(3) 0.057(3) Uani 1 1 d . . .
H14A H -0.6082 1.7579 0.0085 0.068 Uiso 1 1 calc R . .
C15 C -0.5425(7) 1.6557(8) -0.0192(3) 0.049(3) Uani 1 1 d . . .
H15A H -0.5033 1.6314 0.0000 0.059 Uiso 1 1 calc R . .
C16 C -0.7350(8) 1.8467(10) -0.0406(4) 0.072(4) Uani 1 1 d . . .
H16A H -0.7712 1.8636 -0.0616 0.086 Uiso 1 1 calc R . .
C17 C -0.7486(8) 1.8938(9) -0.0136(4) 0.067(3) Uani 1 1 d . . .
H17A H -0.7132 1.8774 0.0076 0.080 Uiso 1 1 calc R . .
C18 C -0.8201(9) 1.9767(9) -0.0134(4) 0.072(4) Uani 1 1 d . . .
C19 C -0.8694(9) 2.0129(10) -0.0432(4) 0.081(4) Uani 1 1 d . . .
H19A H -0.8630 1.9831 -0.0651 0.097 Uiso 1 1 calc R . .
C20 C -0.9308(8) 2.0964(10) -0.0409(4) 0.071(4) Uani 1 1 d . . .
H20A H -0.9620 2.1240 -0.0617 0.086 Uiso 1 1 calc R . .
C21 C -0.8981(7) 2.0939(9) 0.0185(3) 0.063(3) Uani 1 1 d . . .
H21A H -0.9082 2.1186 0.0406 0.075 Uiso 1 1 calc R . .
C22 C -0.8356(7) 2.0154(9) 0.0166(4) 0.069(4) Uani 1 1 d . . .
H22A H -0.8034 1.9893 0.0374 0.082 Uiso 1 1 calc R . .
C23 C -0.0659(7) 1.3150(10) 0.0588(3) 0.056(3) Uani 1 1 d . . .
C24 C -0.0838(8) 1.2829(9) 0.0946(3) 0.056(3) Uani 1 1 d . . .
C25 C -0.0541(8) 1.1883(10) 0.1097(3) 0.068(3) Uani 1 1 d . . .
H25A H -0.0216 1.1411 0.0976 0.081 Uiso 1 1 calc R . .
C26 C -0.0719(10) 1.1624(11) 0.1425(4) 0.087(4) Uani 1 1 d . . .
H26A H -0.0474 1.1005 0.1538 0.105 Uiso 1 1 calc R . .
C27 C -0.1260(11) 1.2279(12) 0.1588(4) 0.089(5) Uani 1 1 d . . .
H27A H -0.1423 1.2065 0.1803 0.106 Uiso 1 1 calc R . .
C28 C -0.1557(9) 1.3217(12) 0.1443(4) 0.077(4) Uani 1 1 d . . .
C29 C -0.1312(8) 1.3506(10) 0.1112(3) 0.064(3) Uani 1 1 d . . .
H29A H -0.1484 1.4172 0.1011 0.077 Uiso 1 1 calc R . .
C30 C -0.2168(11) 1.3868(15) 0.1603(4) 0.109(5) Uani 1 1 d . . .
H30A H -0.2412 1.3563 0.1790 0.131 Uiso 1 1 calc R . .
C31 C -0.2414(10) 1.4875(14) 0.1507(4) 0.100(5) Uani 1 1 d . . .
H31A H -0.2148 1.5184 0.1327 0.120 Uiso 1 1 calc R . .
C32 C -0.3029(10) 1.5513(15) 0.1648(4) 0.097(5) Uani 1 1 d . . .
C33 C -0.3655(11) 1.5151(16) 0.1836(4) 0.113(6) Uani 1 1 d . . .
H33A H -0.3671 1.4413 0.1883 0.136 Uiso 1 1 calc R . .
C34 C -0.4284(13) 1.582(2) 0.1966(5) 0.133(8) Uani 1 1 d . . .
H34A H -0.4707 1.5524 0.2090 0.160 Uiso 1 1 calc R . .
C35 C -0.4250(13) 1.690(2) 0.1903(6) 0.124(7) Uani 1 1 d . . .
C36 C -0.3649(13) 1.7277(15) 0.1715(6) 0.135(7) Uani 1 1 d . . .
H36A H -0.3630 1.8015 0.1668 0.162 Uiso 1 1 calc R . .
C37 C -0.3030(12) 1.6563(16) 0.1584(6) 0.136(7) Uani 1 1 d . . .
H37A H -0.2622 1.6847 0.1450 0.163 Uiso 1 1 calc R . .
C38 C -0.4939(14) 1.752(2) 0.2031(6) 0.160(11) Uani 1 1 d . . .
H38A H -0.5289 1.7119 0.2163 0.192 Uiso 1 1 calc R . .
C39 C -0.5120(18) 1.837(2) 0.1998(7) 0.200(16) Uani 1 1 d . . .
H39A H -0.4726 1.8757 0.1883 0.240 Uiso 1 1 calc R . .
C40 C -0.5813(14) 1.905(2) 0.2089(5) 0.125(7) Uani 1 1 d . . .
C41 C -0.6495(16) 1.8629(19) 0.2227(5) 0.131(7) Uani 1 1 d . . .
H41A H -0.6534 1.7889 0.2269 0.157 Uiso 1 1 calc R . .
C42 C -0.7149(17) 1.935(3) 0.2305(6) 0.172(11) Uani 1 1 d . . .
H42A H -0.7629 1.9062 0.2395 0.206 Uiso 1 1 calc R . .
C43 C -0.6479(17) 2.075(2) 0.2115(7) 0.172(10) Uani 1 1 d . . .
H43A H -0.6459 2.1486 0.2059 0.207 Uiso 1 1 calc R . .
C44 C -0.5816(14) 2.010(2) 0.2040(6) 0.157(9) Uani 1 1 d . . .
H44A H -0.5345 2.0410 0.1950 0.188 Uiso 1 1 calc R . .
C45 C -0.8886(7) 2.4623(9) 0.0759(3) 0.053(3) Uani 1 1 d . . .
C46 C -0.8661(7) 2.3795(8) 0.1040(3) 0.049(3) Uani 1 1 d . . .
C47 C -0.8920(7) 2.3836(9) 0.1356(3) 0.059(3) Uani 1 1 d . . .
H47A H -0.9247 2.4426 0.1413 0.071 Uiso 1 1 calc R . .
C48 C -0.8717(8) 2.3024(11) 0.1600(3) 0.075(4) Uani 1 1 d . . .
H48A H -0.8918 2.3044 0.1818 0.091 Uiso 1 1 calc R . .
C49 C -0.8203(8) 2.2172(10) 0.1511(3) 0.069(4) Uani 1 1 d . . .
H49A H -0.8068 2.1607 0.1671 0.083 Uiso 1 1 calc R . .
C50 C -0.7895(8) 2.2147(9) 0.1198(3) 0.059(3) Uani 1 1 d . . .
C51 C -0.8125(7) 2.2958(8) 0.0962(3) 0.050(3) Uani 1 1 d . . .
H51A H -0.7918 2.2950 0.0745 0.059 Uiso 1 1 calc R . .
C52 C -0.7310(8) 2.1283(9) 0.1114(3) 0.069(4) Uani 1 1 d . . .
H52A H -0.7300 2.0636 0.1239 0.083 Uiso 1 1 calc R . .
C53 C -0.6793(8) 2.1383(9) 0.0867(3) 0.065(3) Uani 1 1 d . . .
H53A H -0.6857 2.2017 0.0735 0.078 Uiso 1 1 calc R . .
C54 C -0.6143(7) 2.0629(8) 0.0779(3) 0.053(3) Uani 1 1 d . . .
C55 C -0.6015(8) 1.9611(9) 0.0916(4) 0.076(4) Uani 1 1 d . . .
H55A H -0.6354 1.9369 0.1084 0.091 Uiso 1 1 calc R . .
C56 C -0.5398(8) 1.8948(9) 0.0811(3) 0.068(4) Uani 1 1 d . . .
H56A H -0.5343 1.8249 0.0902 0.082 Uiso 1 1 calc R . .
C57 C -0.4861(7) 1.9261(8) 0.0579(3) 0.051(3) Uani 1 1 d . . .
C58 C -0.4960(7) 2.0300(8) 0.0446(3) 0.056(3) Uani 1 1 d . . .
H58A H -0.4595 2.0550 0.0289 0.067 Uiso 1 1 calc R . .
C59 C -0.5607(7) 2.0971(8) 0.0547(3) 0.055(3) Uani 1 1 d . . .
H59A H -0.5674 2.1668 0.0455 0.066 Uiso 1 1 calc R . .
C60 C -0.4195(7) 1.8627(9) 0.0457(3) 0.054(3) Uani 1 1 d . . .
H60A H -0.3871 1.8957 0.0299 0.065 Uiso 1 1 calc R . .
C61 C -0.3989(7) 1.7617(9) 0.0546(3) 0.060(3) Uani 1 1 d . . .
H61A H -0.4311 1.7279 0.0703 0.072 Uiso 1 1 calc R . .
C62 C -0.3309(7) 1.6994(8) 0.0419(3) 0.047(3) Uani 1 1 d . . .
C63 C -0.3169(8) 1.5945(9) 0.0517(3) 0.065(3) Uani 1 1 d . . .
H63A H -0.3510 1.5636 0.0673 0.078 Uiso 1 1 calc R . .
C64 C -0.2538(7) 1.5330(9) 0.0393(3) 0.055(3) Uani 1 1 d . . .
H64A H -0.2472 1.4610 0.0463 0.067 Uiso 1 1 calc R . .
C65 C -0.2160(7) 1.6738(9) 0.0069(3) 0.059(3) Uani 1 1 d . . .
H65A H -0.1813 1.7020 -0.0090 0.070 Uiso 1 1 calc R . .
C66 C -0.2789(7) 1.7382(8) 0.0183(3) 0.059(3) Uani 1 1 d . . .
H66A H -0.2866 1.8088 0.0100 0.070 Uiso 1 1 calc R . .
C67 C -0.1088(17) 0.897(2) 0.2027(8) 0.148(10) Uani 1 1 d . . .
C68 C -0.1782(10) 0.9327(15) 0.1750(6) 0.101(5) Uani 1 1 d . . .
C69 C -0.1823(12) 0.8979(14) 0.1412(7) 0.113(6) Uani 1 1 d . . .
H69A H -0.1405 0.8497 0.1351 0.136 Uiso 1 1 calc R . .
C70 C -0.2483(13) 0.9342(16) 0.1162(5) 0.112(6) Uani 1 1 d . . .
H70A H -0.2524 0.9096 0.0930 0.134 Uiso 1 1 calc R . .
C71 C -0.3089(10) 1.0071(14) 0.1253(4) 0.099(5) Uani 1 1 d . . .
H71A H -0.3545 1.0305 0.1082 0.119 Uiso 1 1 calc R . .
C72 C -0.3032(9) 1.0447(12) 0.1584(4) 0.086(4) Uani 1 1 d . . .
C73 C -0.2373(10) 1.0056(12) 0.1834(4) 0.090(5) Uani 1 1 d . . .
H73A H -0.2333 1.0297 0.2067 0.108 Uiso 1 1 calc R . .
C74 C -0.3689(12) 1.1224(14) 0.1712(5) 0.114(6) Uani 1 1 d . . .
H74A H -0.3617 1.1349 0.1955 0.137 Uiso 1 1 calc R . .
C75 C -0.4304(14) 1.1708(14) 0.1535(5) 0.123(6) Uani 1 1 d . . .
H75A H -0.4389 1.1546 0.1294 0.148 Uiso 1 1 calc R . .
C76 C -0.4909(8) 1.2482(9) 0.1642(4) 0.105(6) Uani 1 1 d G A .
C77 C -0.4913(9) 1.2726(11) 0.1990(4) 0.164(9) Uani 1 1 d G . .
H77A H -0.4508 1.2402 0.2163 0.196 Uiso 1 1 calc R . .
C78 C -0.5510(11) 1.3445(12) 0.2083(3) 0.203(13) Uani 1 1 d G A .
H78A H -0.5513 1.3612 0.2320 0.243 Uiso 1 1 calc R . .
C79 C -0.6103(8) 1.3920(9) 0.1829(5) 0.123(7) Uani 1 1 d G . .
C80 C -0.6098(8) 1.3675(11) 0.1482(4) 0.110(6) Uani 1 1 d G A .
H80A H -0.6503 1.3999 0.1309 0.131 Uiso 1 1 calc R . .
C81 C -0.5501(10) 1.2956(11) 0.1389(3) 0.119(6) Uani 1 1 d G . .
H81A H -0.5498 1.2789 0.1151 0.143 Uiso 1 1 calc R A .
C82B C -0.681(4) 1.464(6) 0.1840(17) 0.11(2) Uani 0.49(6) 1 d PD A 1
H82B H -0.7080 1.4930 0.1626 0.136 Uiso 0.49(6) 1 calc PR A 1
C82A C -0.656(4) 1.459(5) 0.208(2) 0.21(4) Uani 0.51(6) 1 d PD A 2
H82B H -0.6408 1.4680 0.2319 0.255 Uiso 0.51(6) 1 calc PR A 2
C83B C -0.713(3) 1.495(3) 0.2126(11) 0.107(19) Uani 0.49(6) 1 d PD A 1
H83A H -0.6889 1.4622 0.2339 0.129 Uiso 0.49(6) 1 calc PR A 1
C83A C -0.722(2) 1.501(3) 0.1863(11) 0.076(14) Uani 0.51(6) 1 d PD A 2
H83B H -0.7345 1.4941 0.1618 0.092 Uiso 0.51(6) 1 calc PR A 2
C84 C -0.7817(7) 1.5739(11) 0.2140(5) 0.171(13) Uani 1 1 d G . .
C85 C -0.7942(10) 1.5821(13) 0.2484(4) 0.38(4) Uani 1 1 d G . .
H85A H -0.7588 1.5428 0.2658 0.461 Uiso 1 1 calc R . .
C86 C -0.8586(11) 1.6478(13) 0.2575(3) 0.236(16) Uani 1 1 d G . .
H86A H -0.8671 1.6533 0.2810 0.283 Uiso 1 1 calc R . .
N4 N -0.9103(6) 1.7052(8) 0.2321(4) 0.105(4) Uani 1 1 d G . .
C87 C -0.8978(8) 1.6970(9) 0.1976(3) 0.125(6) Uani 1 1 d G . .
H87A H -0.9332 1.7363 0.1803 0.150 Uiso 1 1 calc R . .
C88 C -0.8335(10) 1.6314(11) 0.1886(4) 0.156(9) Uani 1 1 d G . .
H88A H -0.8249 1.6258 0.1650 0.188 Uiso 1 1 calc R . .
O12 O -0.2239(14) 1.2573(16) 0.2470(5) 0.245(9) Uiso 1 1 d . . .
O11 O -0.9753(17) 1.7485(19) 0.1100(6) 0.294(11) Uiso 1 1 d . . .
O13 O -1.0722(17) 1.643(2) 0.1104(6) 0.301(11) Uiso 1 1 d . . .
O10 O -0.065(2) 1.207(3) 0.2547(10) 0.44(2) Uiso 1 1 d . . .
O14 O 0.0000 1.354(6) 0.2500 0.56(4) Uiso 1 2 d S . .
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
O5 Zn1 O7 93.8(3) 3_495 .
O5 Zn1 O3 174.1(3) 3_495 .
O7 Zn1 O3 91.3(3) . .
O5 Zn1 N3 88.8(3) 3_495 .
O7 Zn1 N3 95.6(3) . .
O3 Zn1 N3 87.8(3) . .
O5 Zn1 O7 89.7(3) 3_495 3_585
O7 Zn1 O7 85.9(3) . 3_585
O3 Zn1 O7 93.6(3) . 3_585
N3 Zn1 O7 177.9(3) . 3_585
O5 Zn1 O2 93.1(3) 3_495 .
O7 Zn1 O2 170.5(3) . .
O3 Zn1 O2 82.2(3) . .
N3 Zn1 O2 91.1(3) . .
O7 Zn1 O2 87.6(3) 3_585 .
O5 Zn1 Zn1 92.3(2) 3_495 3_585
O7 Zn1 Zn1 44.13(17) . 3_585
O3 Zn1 Zn1 93.4(2) . 3_585
N3 Zn1 Zn1 139.8(2) . 3_585
O7 Zn1 Zn1 41.76(17) 3_585 3_585
O2 Zn1 Zn1 128.97(19) . 3_585
O5 Zn1 Zn2 110.6(2) 3_495 .
O7 Zn1 Zn2 114.77(18) . .
O3 Zn1 Zn2 69.57(19) . .
N3 Zn1 Zn2 141.6(2) . .
O7 Zn1 Zn2 38.02(17) 3_585 .
O2 Zn1 Zn2 56.40(18) . .
Zn1 Zn1 Zn2 74.33(5) 3_585 .
C1 O1 Zn2 104.1(7) . .
C20 N1 C21 116.8(11) . .
C20 N1 Zn2 122.9(9) . 1_465
C21 N1 Zn2 120.3(8) . 1_465
O2 C1 O1 122.5(10) . .
O2 C1 C2 119.5(10) . .
O1 C1 C2 118.0(10) . .
O4 Zn2 O7 112.5(3) . 3_585
O4 Zn2 O1 123.4(3) . .
O7 Zn2 O1 102.0(3) 3_585 .
O4 Zn2 N1 97.2(4) . 1_645
O7 Zn2 N1 118.9(3) 3_585 1_645
O1 Zn2 N1 103.8(3) . 1_645
O4 Zn2 Zn1 85.7(2) . .
O7 Zn2 Zn1 43.40(18) 3_585 .
O1 Zn2 Zn1 90.6(2) . .
N1 Zn2 Zn1 160.3(3) 1_645 .
C1 O2 Zn1 127.0(7) . .
C43 N2 C42 115(3) . .
C3 C2 C7 118.0(10) . .
C3 C2 C1 122.8(10) . .
C7 C2 C1 119.2(10) . .
N4 Zn3 N4 107(8) 2_445 1_645
N4 Zn3 O8 88(4) 2_445 2
N4 Zn3 O8 100(5) 1_645 2
N4 Zn3 O8 100(4) 2_445 .
N4 Zn3 O8 88(5) 1_645 .
O8 Zn3 O8 167.1(13) 2 .
N4 Zn3 O9 143(4) 2_445 2
N4 Zn3 O9 91(4) 1_645 2
O8 Zn3 O9 57.1(7) 2 2
O8 Zn3 O9 112.9(8) . 2
N4 Zn3 O9 91(4) 2_445 .
N4 Zn3 O9 143(5) 1_645 .
O8 Zn3 O9 112.9(8) 2 .
O8 Zn3 O9 57.1(7) . .
O9 Zn3 O9 93.3(9) 2 .
C23 O3 Zn1 135.6(7) . .
C64 N3 C65 118.1(10) . .
C64 N3 Zn1 125.1(7) . .
C65 N3 Zn1 116.8(8) . .
C2 C3 C4 121.6(11) . .
C23 O4 Zn2 121.7(7) . .
C5 C4 C3 119.2(11) . .
C45 O5 Zn1 133.8(7) . 3_495
C6 C5 C4 120.2(11) . .
C7 C6 C5 118.2(10) . .
C7 C6 C8 123.1(10) . .
C5 C6 C8 118.6(10) . .
Zn2 O7 Zn1 138.8(4) 3_585 .
Zn2 O7 Zn1 98.6(3) 3_585 3_585
Zn1 O7 Zn1 94.1(3) . 3_585
C6 C7 C2 122.8(10) . .
C67 O8 Zn3 94.4(19) . .
C9 C8 C6 126.7(10) . .
C67 O9 Zn3 90(2) . .
C8 C9 C10 126.5(10) . .
C15 C10 C11 118.2(10) . .
C15 C10 C9 119.2(10) . .
C11 C10 C9 122.5(10) . .
C12 C11 C10 121.5(11) . .
C11 C12 C13 121.5(11) . .
C12 C13 C14 117.4(10) . .
C12 C13 C16 116.6(11) . .
C14 C13 C16 126.0(12) . .
C15 C14 C13 120.3(11) . .
C10 C15 C14 121.1(11) . .
C17 C16 C13 124.9(14) . .
C16 C17 C18 122.7(14) . .
C22 C18 C19 118.1(12) . .
C22 C18 C17 118.9(13) . .
C19 C18 C17 122.9(14) . .
C18 C19 C20 119.2(13) . .
N1 C20 C19 122.5(12) . .
N1 C21 C22 121.3(12) . .
C18 C22 C21 121.8(13) . .
O3 C23 O4 126.0(11) . .
O3 C23 C24 119.0(11) . .
O4 C23 C24 114.9(11) . .
C29 C24 C25 121.0(12) . .
C29 C24 C23 117.3(11) . .
C25 C24 C23 121.7(11) . .
C24 C25 C26 119.7(13) . .
C25 C26 C27 119.8(14) . .
C28 C27 C26 121.0(14) . .
C27 C28 C29 118.0(13) . .
C27 C28 C30 120.8(15) . .
C29 C28 C30 120.9(14) . .
C24 C29 C28 120.2(12) . .
C31 C30 C28 125.3(16) . .
C30 C31 C32 126.7(18) . .
C37 C32 C33 116.2(17) . .
C37 C32 C31 117.6(18) . .
C33 C32 C31 126.2(19) . .
C32 C33 C34 125(2) . .
C35 C34 C33 118(2) . .
C36 C35 C34 119(2) . .
C36 C35 C38 126(3) . .
C34 C35 C38 114(2) . .
C35 C36 C37 121(2) . .
C32 C37 C36 121.2(19) . .
C39 C38 C35 131(4) . .
C38 C39 C40 136(4) . .
C44 C40 C41 117(2) . .
C44 C40 C39 122(3) . .
C41 C40 C39 121(3) . .
C40 C41 C42 117(2) . .
N2 C42 C41 125(3) . .
N2 C43 C44 123(3) . .
C40 C44 C43 123(3) . .
O5 C45 O6 124.3(10) . .
O5 C45 C46 118.1(10) . .
O6 C45 C46 117.6(10) . .
C47 C46 C51 119.5(10) . .
C47 C46 C45 124.3(10) . .
C51 C46 C45 116.1(10) . .
C46 C47 C48 121.4(11) . .
C47 C48 C49 118.0(12) . .
C50 C49 C48 121.3(12) . .
C49 C50 C51 118.6(11) . .
C49 C50 C52 121.1(11) . .
C51 C50 C52 120.3(11) . .
C50 C51 C46 121.0(11) . .
C53 C52 C50 122.6(11) . .
C52 C53 C54 128.0(11) . .
C59 C54 C55 118.0(10) . .
C59 C54 C53 117.3(10) . .
C55 C54 C53 124.7(11) . .
C56 C55 C54 120.5(12) . .
C57 C56 C55 122.8(11) . .
C56 C57 C58 117.5(10) . .
C56 C57 C60 126.5(10) . .
C58 C57 C60 116.0(10) . .
C57 C58 C59 119.7(10) . .
C54 C59 C58 121.4(10) . .
C61 C60 C57 126.5(11) . .
C60 C61 C62 125.4(11) . .
C63 C62 C66 115.4(10) . .
C63 C62 C61 120.8(10) . .
C66 C62 C61 123.7(10) . .
C62 C63 C64 121.7(11) . .
N3 C64 C63 122.3(10) . .
N3 C65 C66 121.7(11) . .
C65 C66 C62 120.8(10) . .
O9 C67 O8 119(3) . .
O9 C67 C68 122(3) . .
O8 C67 C68 118(3) . .
C73 C68 C69 120.1(16) . .
C73 C68 C67 118(2) . .
C69 C68 C67 122(2) . .
C68 C69 C70 119.3(18) . .
C69 C70 C71 120.1(17) . .
C72 C71 C70 120.8(15) . .
C71 C72 C73 118.4(15) . .
C71 C72 C74 124.5(15) . .
C73 C72 C74 117.0(16) . .
C68 C73 C72 121.4(16) . .
C75 C74 C72 128.3(19) . .
C74 C75 C76 130(2) . .
C77 C76 C81 120.0 . .
C77 C76 C75 121.5(14) . .
C81 C76 C75 118.5(14) . .
C76 C77 C78 120.0 . .
C79 C78 C77 120.0 . .
C78 C79 C80 120.0 . .
C78 C79 C82B 134(3) . .
C80 C79 C82B 106(3) . .
C78 C79 C82A 96.6(19) . .
C80 C79 C82A 143.4(19) . .
C82B C79 C82A 37(3) . .
C79 C80 C81 120.0 . .
C80 C81 C76 120.0 . .
C83B C82B C79 126(7) . .
C83A C82A C79 103(6) . .
C82B C83B C84 126(6) . .
C82A C83A C84 105(5) . .
C85 C84 C88 120.0 . .
C85 C84 C83B 107(2) . .
C88 C84 C83B 133(2) . .
C85 C84 C83A 141.8(16) . .
C88 C84 C83A 98.0(15) . .
C83B C84 C83A 34.9(18) . .
C84 C85 C86 120.0 . .
N4 C86 C85 120.0 . .
C86 N4 C87 120.0 . .
C86 N4 Zn3 115.1(9) . 1_465
C87 N4 Zn3 124.9(9) . 1_465
C88 C87 N4 120.0 . .
C87 C88 C84 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.022(8) 3_495
Zn1 O7 2.083(7) .
Zn1 O3 2.105(7) .
Zn1 N3 2.140(9) .
Zn1 O7 2.178(6) 3_585
Zn1 O2 2.181(7) .
Zn1 Zn1 3.120(2) 3_585
Zn1 Zn2 3.1345(16) .
O1 C1 1.313(12) .
O1 Zn2 2.011(7) .
N1 C20 1.315(14) .
N1 C21 1.383(14) .
N1 Zn2 2.035(10) 1_465
C1 O2 1.242(12) .
C1 C2 1.469(15) .
Zn2 O4 1.936(8) .
Zn2 O7 1.952(6) 3_585
Zn2 N1 2.035(10) 1_645
N2 C43 1.32(3) .
N2 C42 1.34(3) .
C2 C3 1.372(14) .
C2 C7 1.404(13) .
Zn3 N4 2.06(7) 2_445
Zn3 N4 2.06(6) 1_645
Zn3 O8 2.19(2) 2
Zn3 O8 2.19(2) .
Zn3 O9 2.306(18) 2
Zn3 O9 2.306(18) .
O3 C23 1.258(13) .
N3 C64 1.323(13) .
N3 C65 1.367(13) .
C3 C4 1.411(16) .
O4 C23 1.278(13) .
C4 C5 1.408(15) .
O5 C45 1.257(12) .
O5 Zn1 2.022(8) 3_495
C5 C6 1.403(14) .
O6 C45 1.282(13) .
C6 C7 1.393(14) .
C6 C8 1.471(14) .
O7 Zn2 1.952(6) 3_585
O7 Zn1 2.178(6) 3_585
O8 C67 1.27(3) .
C8 C9 1.340(14) .
O9 C67 1.23(3) .
C9 C10 1.479(14) .
C10 C15 1.387(14) .
C10 C11 1.397(14) .
C11 C12 1.376(14) .
C12 C13 1.405(16) .
C13 C14 1.412(16) .
C13 C16 1.491(16) .
C14 C15 1.410(14) .
C16 C17 1.255(15) .
C17 C18 1.534(17) .
C18 C22 1.324(17) .
C18 C19 1.376(18) .
C19 C20 1.439(17) .
C21 C22 1.403(15) .
C23 C24 1.518(16) .
C24 C29 1.358(15) .
C24 C25 1.381(15) .
C25 C26 1.387(17) .
C26 C27 1.403(19) .
C27 C28 1.364(18) .
C28 C29 1.446(17) .
C28 C30 1.47(2) .
C30 C31 1.36(2) .
C31 C32 1.43(2) .
C32 C37 1.35(2) .
C32 C33 1.39(2) .
C33 C34 1.44(2) .
C34 C35 1.39(3) .
C35 C36 1.36(3) .
C35 C38 1.48(3) .
C36 C37 1.47(2) .
C38 C39 1.12(3) .
C39 C40 1.46(3) .
C40 C44 1.34(3) .
C40 C41 1.37(3) .
C41 C42 1.44(3) .
C43 C44 1.39(3) .
C45 C46 1.518(15) .
C46 C47 1.351(14) .
C46 C51 1.411(14) .
C47 C48 1.402(16) .
C48 C49 1.415(16) .
C49 C50 1.380(15) .
C50 C51 1.386(14) .
C50 C52 1.491(15) .
C52 C53 1.352(15) .
C53 C54 1.471(14) .
C54 C59 1.390(14) .
C54 C55 1.395(15) .
C55 C56 1.386(15) .
C56 C57 1.381(15) .
C57 C58 1.409(14) .
C57 C60 1.450(14) .
C58 C59 1.422(14) .
C60 C61 1.346(14) .
C61 C62 1.467(14) .
C62 C63 1.385(14) .
C62 C66 1.402(14) .
C63 C64 1.399(15) .
C65 C66 1.400(14) .
C67 C68 1.49(3) .
C68 C73 1.38(2) .
C68 C69 1.38(2) .
C69 C70 1.39(2) .
C70 C71 1.40(2) .
C71 C72 1.37(2) .
C72 C73 1.404(19) .
C72 C74 1.56(2) .
C74 C75 1.26(2) .
C75 C76 1.46(2) .
C76 C77 1.3900 .
C76 C81 1.3900 .
C77 C78 1.3900 .
C78 C79 1.3900 .
C79 C80 1.3900 .
C79 C82B 1.45(7) .
C79 C82A 1.53(9) .
C80 C81 1.3900 .
C82B C83B 1.34(2) .
C82A C83A 1.35(2) .
C83B C84 1.48(5) .
C83A C84 1.78(5) .
C84 C85 1.3900 .
C84 C88 1.3900 .
C85 C86 1.3900 .
C86 N4 1.3900 .
N4 C87 1.3900 .
N4 Zn3 2.060(9) 1_465
C87 C88 1.3900 .
