#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114013.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_7114013
loop_
_publ_author_name
'Diskin-Posner, Yael'
'Patra, Goutam Kumar'
'Goldberg, Israel'
_publ_section_title
;
 Crystal engineering of metalloporphyrin assemblies. New supramolecular
 architectures mediated by bipyridyl ligands
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1420
_journal_paper_doi               10.1039/b202791g
_journal_year                    2002
_chemical_formula_moiety
'2(C44 H28 N4 O4 Zn), C10 H8 N2, 12(C6 H5 N O2)'
_chemical_formula_sum            'C170 H124 N22 O32 Zn2'
_chemical_formula_weight         3117.65
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m 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                   28.2500(6)
_cell_length_b                   26.4570(9)
_cell_length_c                   41.4810(13)
_cell_measurement_reflns_used    4448
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      1.44
_cell_volume                     31003.3(16)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 deg. Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2143
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14428
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunks
_exptl_crystal_F_000             12912
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         14428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.558
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1028P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2219
_reflns_number_gt                4448
_reflns_number_total             14428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202791g.txt
_cod_data_source_block           Compound-5
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7114013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x-1/2, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x, -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
N1 N 0.0000 0.28160(19) 0.20294(12) 0.0404(14) Uani 1 2 d S
N2 N 0.07218(13) 0.20644(14) 0.19237(8) 0.0386(10) Uani 1 1 d .
N3 N 0.0000 0.13360(18) 0.18065(13) 0.0400(14) Uani 1 2 d S
C4 C 0.02304(15) 0.05297(19) 0.16967(12) 0.0549(15) Uani 1 1 d .
H4 H 0.0424 0.0245 0.1650 0.066 Uiso 1 1 calc R
C5 C 0.03964(19) 0.10092(18) 0.17746(12) 0.0468(14) Uani 1 1 d .
C6 C 0.08513(19) 0.11532(18) 0.18015(12) 0.0483(14) Uani 1 1 d .
C7 C 0.09984(17) 0.1669(2) 0.18689(12) 0.0501(14) Uani 1 1 d .
C8 C 0.14970(19) 0.17997(19) 0.19014(12) 0.0541(15) Uani 1 1 d .
H8 H 0.1763 0.1583 0.1877 0.065 Uiso 1 1 calc R
C9 C 0.14977(16) 0.2308(2) 0.19759(12) 0.0551(15) Uani 1 1 d .
H9 H 0.1769 0.2511 0.2014 0.066 Uiso 1 1 calc R
C10 C 0.10129(16) 0.2474(2) 0.19853(12) 0.0478(14) Uani 1 1 d .
C11 C 0.08707(17) 0.29650(18) 0.20528(11) 0.0389(12) Uani 1 1 d .
C12 C 0.03866(18) 0.3144(2) 0.20703(12) 0.0543(14) Uani 1 1 d .
C13 C 0.02287(15) 0.36403(19) 0.21475(11) 0.0548(15) Uani 1 1 d .
H13 H 0.0426 0.3923 0.2192 0.066 Uiso 1 1 calc R
C14 C 0.12349(16) 0.07802(17) 0.17702(13) 0.0382(13) Uani 1 1 d .
C15 C 0.1393(3) 0.0608(3) 0.14981(18) 0.131(3) Uani 1 1 d .
H15 H 0.1279 0.0759 0.1306 0.158 Uiso 1 1 calc R
C16 C 0.1727(3) 0.0206(3) 0.14670(19) 0.142(4) Uani 1 1 d .
H16 H 0.1824 0.0110 0.1257 0.170 Uiso 1 1 calc R
C17 C 0.1895(2) -0.0023(2) 0.17002(18) 0.0626(17) Uani 1 1 d .
C18 C 0.1777(2) 0.0171(3) 0.2013(2) 0.124(3) Uani 1 1 d .
H18 H 0.1905 0.0022 0.2202 0.149 Uiso 1 1 calc R
C19 C 0.1460(2) 0.0597(3) 0.20334(18) 0.117(3) Uani 1 1 d .
H19 H 0.1407 0.0753 0.2237 0.140 Uiso 1 1 calc R
O20 O 0.22191(12) -0.03977(12) 0.17054(10) 0.0801(13) Uani 1 1 d .
H20 H 0.2375 -0.0421 0.1539 0.120 Uiso 1 1 d R
C21 C 0.12355(17) 0.33521(17) 0.21057(14) 0.0474(14) Uani 1 1 d .
C22 C 0.1434(3) 0.3463(3) 0.23918(16) 0.157(4) Uani 1 1 d .
H22 H 0.1339 0.3275 0.2576 0.188 Uiso 1 1 calc R
C23 C 0.1778(3) 0.3847(3) 0.24300(17) 0.178(5) Uani 1 1 d .
H23 H 0.1903 0.3912 0.2639 0.214 Uiso 1 1 calc R
C24 C 0.1923(2) 0.4105(2) 0.21961(16) 0.0634(17) Uani 1 1 d .
C25 C 0.1759(3) 0.4015(3) 0.1890(2) 0.173(5) Uani 1 1 d .
H25 H 0.1865 0.4207 0.1710 0.207 Uiso 1 1 calc R
C26 C 0.1426(3) 0.3626(4) 0.18564(17) 0.193(5) Uani 1 1 d .
H26 H 0.1325 0.3545 0.1644 0.232 Uiso 1 1 calc R
O27 O 0.22584(12) 0.44757(12) 0.22310(9) 0.0770(12) Uani 1 1 d .
H27 H 0.2418 0.4515 0.2068 0.116 Uiso 1 1 d R
Zn28 Zn 0.0000 0.20964(3) 0.185162(19) 0.0422(3) Uani 1 2 d S
N29 N 0.0000 0.23462(19) 0.13625(14) 0.0520(16) Uani 1 2 d S
C30 C 0.03981(19) 0.2442(2) 0.12077(16) 0.0802(19) Uani 1 1 d .
H30 H 0.0692 0.2384 0.1313 0.096 Uiso 1 1 calc R
C31 C 0.0398(2) 0.2628(3) 0.08917(16) 0.112(3) Uani 1 1 d .
H31 H 0.0689 0.2700 0.0787 0.134 Uiso 1 1 calc R
C32 C 0.0000 0.2702(3) 0.07398(19) 0.063(2) Uani 1 2 d S
C33 C 0.0000 0.2849(3) 0.03782(17) 0.0517(19) Uani 1 2 d S
C34 C 0.04138(18) 0.2935(2) 0.02129(13) 0.0779(19) Uani 1 1 d .
H34 H 0.0708 0.2888 0.0319 0.093 Uiso 1 1 calc R
C35 C 0.04093(18) 0.3085(2) -0.00984(14) 0.0717(17) Uani 1 1 d .
H35 H 0.0703 0.3138 -0.0204 0.086 Uiso 1 1 calc R
N36 N 0.0000 0.31627(18) -0.02676(14) 0.0479(15) Uani 1 2 d S
N37 N 0.0000 0.3854(2) -0.09240(14) 0.0520(16) Uani 1 2 d S
N38 N 0.07251(14) 0.30998(18) -0.08562(9) 0.0544(12) Uani 1 1 d .
N39 N 0.0000 0.2368(2) -0.07758(15) 0.0615(18) Uani 1 2 d S
C40 C 0.02302(17) 0.1531(2) -0.06705(14) 0.080(2) Uani 1 1 d .
H40 H 0.0422 0.1240 -0.0638 0.096 Uiso 1 1 calc R
C41 C 0.0413(2) 0.2046(2) -0.07285(14) 0.0691(17) Uani 1 1 d .
C42 C 0.0854(2) 0.2212(2) -0.07567(13) 0.0573(15) Uani 1 1 d .
C43 C 0.1012(2) 0.2692(2) -0.08251(13) 0.0595(16) Uani 1 1 d .
C44 C 0.15146(19) 0.2845(3) -0.08421(13) 0.0720(18) Uani 1 1 d .
H44 H 0.1785 0.2637 -0.0814 0.086 Uiso 1 1 calc R
C45 C 0.15067(18) 0.3362(2) -0.09074(13) 0.0611(16) Uani 1 1 d .
H45 H 0.1774 0.3571 -0.0948 0.073 Uiso 1 1 calc R
C46 C 0.1015(2) 0.3522(2) -0.09011(12) 0.0518(14) Uani 1 1 d .
C47 C 0.0865(2) 0.4016(2) -0.09538(13) 0.0634(16) Uani 1 1 d .
C48 C 0.03833(19) 0.4164(2) -0.09851(12) 0.0548(15) Uani 1 1 d .
C49 C 0.02388(15) 0.4696(2) -0.10389(12) 0.0602(16) Uani 1 1 d .
H49 H 0.0441 0.4979 -0.1068 0.072 Uiso 1 1 calc R
C50 C 0.1221(2) 0.1820(2) -0.07053(16) 0.0752(18) Uani 1 1 d .
C51 C 0.1418(2) 0.1597(3) -0.09583(18) 0.111(3) Uani 1 1 d .
H51 H 0.1308 0.1694 -0.1166 0.133 Uiso 1 1 calc R
C52 C 0.1798(3) 0.1206(3) -0.0945(2) 0.128(3) Uani 1 1 d .
H52 H 0.1925 0.1048 -0.1132 0.154 Uiso 1 1 calc R
C53 C 0.1937(3) 0.1102(3) -0.0656(3) 0.152(4) Uani 1 1 d .
C54 C 0.1738(4) 0.1380(5) -0.0379(2) 0.250(7) Uani 1 1 d .
H54 H 0.1882 0.1349 -0.0172 0.300 Uiso 1 1 calc R
C55 C 0.1364(4) 0.1670(4) -0.0414(2) 0.216(6) Uani 1 1 d .
H55 H 0.1192 0.1774 -0.0229 0.259 Uiso 1 1 calc R
O56 O 0.2308(3) 0.0773(3) -0.06162(17) 0.257(4) Uani 1 1 d .
H56 H 0.2425 0.0811 -0.0432 0.386 Uiso 1 1 calc R
C57 C 0.12304(19) 0.4415(2) -0.10230(14) 0.0581(15) Uani 1 1 d .
C58 C 0.1367(3) 0.4722(3) -0.07844(17) 0.144(4) Uani 1 1 d .
H58 H 0.1226 0.4689 -0.0577 0.173 Uiso 1 1 calc R
C59 C 0.1689(3) 0.5065(3) -0.0832(2) 0.158(4) Uani 1 1 d .
H59 H 0.1759 0.5289 -0.0660 0.190 Uiso 1 1 calc R
C60 C 0.1927(2) 0.5124(2) -0.11055(19) 0.0733(19) Uani 1 1 d .
C61 C 0.1827(3) 0.4806(3) -0.13263(17) 0.127(3) Uani 1 1 d .
H61 H 0.2000 0.4828 -0.1522 0.152 Uiso 1 1 calc R
C62 C 0.1489(2) 0.4432(3) -0.13025(16) 0.133(3) Uani 1 1 d .
H62 H 0.1438 0.4197 -0.1472 0.160 Uiso 1 1 calc R
O63 O 0.22780(14) 0.54768(15) -0.11538(10) 0.0889(14) Uani 1 1 d .
H63 H 0.2405 0.5548 -0.0977 0.133 Uiso 1 1 calc R
Zn64 Zn 0.0000 0.31361(3) -0.078429(19) 0.0496(3) Uani 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
C12 N1 C12 102.0(6) . 11
C12 N1 Zn28 128.3(3) . .
C12 N1 Zn28 128.3(3) 11 .
C7 N2 C10 107.5(4) . .
C7 N2 Zn28 126.2(3) . .
C10 N2 Zn28 125.6(3) . .
C5 N3 C5 104.0(5) 11 .
C5 N3 Zn28 127.9(3) 11 .
C5 N3 Zn28 127.9(3) . .
C4 C4 C5 109.7(3) 11 .
C4 C4 H4 125.1 11 .
C5 C4 H4 125.1 . .
C6 C5 C4 126.9(5) . .
C6 C5 N3 124.9(4) . .
C4 C5 N3 108.1(5) . .
C5 C6 C7 123.7(5) . .
C5 C6 C14 120.4(4) . .
C7 C6 C14 115.8(4) . .
N2 C7 C6 127.3(5) . .
N2 C7 C8 111.5(5) . .
C6 C7 C8 121.2(5) . .
C9 C8 C7 104.7(5) . .
C9 C8 H8 127.6 . .
C7 C8 H8 127.6 . .
C8 C9 C10 107.7(5) . .
C8 C9 H9 126.2 . .
C10 C9 H9 126.2 . .
N2 C10 C11 126.7(4) . .
N2 C10 C9 108.7(5) . .
C11 C10 C9 124.6(5) . .
C10 C11 C12 126.1(4) . .
C10 C11 C21 118.6(4) . .
C12 C11 C21 115.2(4) . .
N1 C12 C13 110.7(5) . .
N1 C12 C11 121.6(5) . .
C13 C12 C11 127.5(5) . .
C13 C13 C12 108.3(3) 11 .
C13 C13 H13 125.9 11 .
C12 C13 H13 125.9 . .
C15 C14 C19 114.5(5) . .
C15 C14 C6 124.5(5) . .
C19 C14 C6 120.9(5) . .
C14 C15 C16 124.7(6) . .
C14 C15 H15 117.7 . .
C16 C15 H15 117.7 . .
C17 C16 C15 123.3(7) . .
C17 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
C16 C17 O20 129.3(7) . .
C16 C17 C18 116.4(6) . .
O20 C17 C18 113.9(6) . .
C17 C18 C19 118.4(6) . .
C17 C18 H18 120.8 . .
C19 C18 H18 120.8 . .
C14 C19 C18 121.6(7) . .
C14 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C17 O20 H20 114.0 . .
C22 C21 C26 112.7(5) . .
C22 C21 C11 125.2(5) . .
C26 C21 C11 122.0(5) . .
C21 C22 C23 122.8(6) . .
C21 C22 H22 118.6 . .
C23 C22 H22 118.6 . .
C24 C23 C22 121.9(6) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 O27 122.2(6) . .
C23 C24 C25 120.7(6) . .
O27 C24 C25 117.1(5) . .
C24 C25 C26 116.4(7) . .
C24 C25 H25 121.8 . .
C26 C25 H25 121.8 . .
C21 C26 C25 125.2(7) . .
C21 C26 H26 117.4 . .
C25 C26 H26 117.4 . .
C24 O27 H27 112.6 . .
N3 Zn28 N1 164.1(2) . .
N3 Zn28 N2 88.42(11) . 11
N1 Zn28 N2 89.20(11) . 11
N3 Zn28 N2 88.42(11) . .
N1 Zn28 N2 89.20(11) . .
N2 Zn28 N2 162.68(19) 11 .
N3 Zn28 N29 102.7(2) . .
N1 Zn28 N29 93.1(2) . .
N2 Zn28 N29 98.65(10) 11 .
N2 Zn28 N29 98.66(10) . .
C30 N29 C30 116.9(7) . 11
C30 N29 Zn28 121.5(4) . .
C30 N29 Zn28 121.5(4) 11 .
N29 C30 C31 121.5(6) . .
N29 C30 H30 119.2 . .
C31 C30 H30 119.3 . .
C32 C31 C30 120.4(6) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C31 119.1(8) . 11
C31 C32 C33 120.4(4) . .
C31 C32 C33 120.4(4) 11 .
C34 C33 C34 116.6(6) 11 .
C34 C33 C32 121.6(3) 11 .
C34 C33 C32 121.6(3) . .
C35 C34 C33 121.2(5) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C34 C35 N36 122.9(5) . .
C34 C35 H35 118.6 . .
N36 C35 H35 118.6 . .
C35 N36 C35 115.3(6) 11 .
C35 N36 Zn64 120.5(3) 11 .
C35 N36 Zn64 120.5(3) . .
C48 N37 C48 103.1(6) 11 .
C48 N37 Zn64 128.4(3) 11 .
C48 N37 Zn64 128.4(3) . .
C43 N38 C46 107.4(5) . .
C43 N38 Zn64 127.9(4) . .
C46 N38 Zn64 124.1(4) . .
C41 N39 C41 106.4(6) 11 .
C41 N39 Zn64 125.8(3) 11 .
C41 N39 Zn64 125.8(3) . .
C40 C40 C41 110.4(3) 11 .
C40 C40 H40 124.8 11 .
C41 C40 H40 124.8 . .
C42 C41 N39 123.2(5) . .
C42 C41 C40 130.3(6) . .
N39 C41 C40 106.3(5) . .
C41 C42 C43 128.9(6) . .
C41 C42 C50 114.4(5) . .
C43 C42 C50 116.8(5) . .
N38 C43 C42 124.1(5) . .
N38 C43 C44 110.5(5) . .
C42 C43 C44 125.0(6) . .
C45 C44 C43 105.2(5) . .
C45 C44 H44 127.4 . .
C43 C44 H44 127.4 . .
C44 C45 C46 107.3(5) . .
C44 C45 H45 126.3 . .
C46 C45 H45 126.3 . .
C47 C46 N38 126.4(5) . .
C47 C46 C45 124.2(5) . .
N38 C46 C45 109.2(5) . .
C46 C47 C48 124.4(5) . .
C46 C47 C57 118.7(5) . .
C48 C47 C57 116.4(5) . .
N37 C48 C47 124.7(5) . .
N37 C48 C49 112.1(5) . .
C47 C48 C49 122.7(5) . .
C49 C49 C48 106.0(3) 11 .
C49 C49 H49 127.0 11 .
C48 C49 H49 127.0 . .
C51 C50 C55 117.0(6) . .
C51 C50 C42 119.5(6) . .
C55 C50 C42 123.5(6) . .
C50 C51 C52 125.7(7) . .
C50 C51 H51 117.2 . .
C52 C51 H51 117.2 . .
C53 C52 C51 113.6(8) . .
C53 C52 H52 123.2 . .
C51 C52 H52 123.2 . .
C52 C53 O56 118.6(10) . .
C52 C53 C54 120.1(8) . .
O56 C53 C54 120.8(10) . .
C55 C54 C53 120.6(9) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.8 . .
C54 C55 C50 121.4(8) . .
C54 C55 H55 119.3 . .
C50 C55 H55 119.3 . .
C53 O56 H56 111.8 . .
C58 C57 C62 116.9(6) . .
C58 C57 C47 118.9(5) . .
C62 C57 C47 123.4(5) . .
C59 C58 C57 120.8(7) . .
C59 C58 H58 119.6 . .
C57 C58 H58 119.6 . .
C58 C59 C60 124.5(7) . .
C58 C59 H59 117.7 . .
C60 C59 H59 117.7 . .
C61 C60 C59 115.1(6) . .
C61 C60 O63 120.1(7) . .
C59 C60 O63 124.7(7) . .
C60 C61 C62 125.0(7) . .
C60 C61 H61 117.5 . .
C62 C61 H61 117.5 . .
C57 C62 C61 117.0(7) . .
C57 C62 H62 121.5 . .
C61 C62 H62 121.5 . .
C60 O63 H63 109.4 . .
N37 Zn64 N39 164.0(2) . .
N37 Zn64 N38 90.14(14) . 11
N39 Zn64 N38 87.48(14) . 11
N37 Zn64 N38 90.13(14) . .
N39 Zn64 N38 87.49(14) . .
N38 Zn64 N38 162.6(2) 11 .
N37 Zn64 N36 105.1(2) . .
N39 Zn64 N36 90.9(2) . .
N38 Zn64 N36 98.36(11) 11 .
N38 Zn64 N36 98.36(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C12 1.406(5) .
N1 C12 1.406(5) 11
N1 Zn28 2.042(5) .
N2 C7 1.326(5) .
N2 C10 1.385(5) .
N2 Zn28 2.063(4) .
N3 C5 1.421(5) 11
N3 C5 1.421(5) .
N3 Zn28 2.021(5) .
C4 C4 1.302(8) 11
C4 C5 1.390(6) .
C4 H4 0.9500 .
C5 C6 1.345(6) .
C6 C7 1.453(6) .
C6 C14 1.471(6) .
C7 C8 1.457(6) .
C8 C9 1.379(6) .
C8 H8 0.9500 .
C9 C10 1.439(6) .
C9 H9 0.9500 .
C10 C11 1.387(6) .
C11 C12 1.450(6) .
C11 C21 1.469(6) .
C12 C13 1.422(6) .
C13 C13 1.292(9) 11
C13 H13 0.9500 .
C14 C15 1.297(7) .
C14 C19 1.353(7) .
C15 C16 1.425(8) .
C15 H15 0.9500 .
C16 C17 1.236(7) .
C16 H16 0.9500 .
C17 O20 1.350(6) .
C17 C18 1.433(8) .
C18 C19 1.445(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
O20 H20 0.8195 .
C21 C22 1.344(7) .
C21 C26 1.373(7) .
C22 C23 1.416(7) .
C22 H22 0.9500 .
C23 C24 1.255(7) .
C23 H23 0.9500 .
C24 O27 1.371(6) .
C24 C25 1.373(8) .
C25 C26 1.401(8) .
C25 H25 0.9500 .
C26 H26 0.9500 .
O27 H27 0.8186 .
Zn28 N2 2.063(4) 11
Zn28 N29 2.134(6) .
N29 C30 1.320(5) .
N29 C30 1.320(5) 11
C30 C31 1.400(8) .
C30 H30 0.9500 .
C31 C32 1.303(6) .
C31 H31 0.9500 .
C32 C31 1.303(6) 11
C32 C33 1.549(9) .
C33 C34 1.374(6) 11
C33 C34 1.374(6) .
C34 C35 1.351(7) .
C34 H34 0.9500 .
C35 N36 1.368(6) .
C35 H35 0.9500 .
N36 C35 1.368(6) 11
N36 Zn64 2.144(6) .
N37 C48 1.382(6) 11
N37 C48 1.383(6) .
N37 Zn64 1.985(6) .
N38 C43 1.355(6) .
N38 C46 1.398(6) .
N38 Zn64 2.072(4) .
N39 C41 1.456(6) 11
N39 C41 1.456(6) .
N39 Zn64 2.034(6) .
C40 C40 1.301(10) 11
C40 C41 1.478(7) .
C40 H40 0.9500 .
C41 C42 1.327(7) .
C42 C43 1.375(7) .
C42 C50 1.481(7) .
C43 C44 1.479(7) .
C44 C45 1.393(7) .
C44 H44 0.9500 .
C45 C46 1.453(6) .
C45 H45 0.9500 .
C46 C47 1.390(7) .
C47 C48 1.422(6) .
C47 C57 1.505(7) .
C48 C49 1.481(6) .
C49 C49 1.349(9) 11
C49 H49 0.9500 .
C50 C51 1.328(7) .
C50 C55 1.334(9) .
C51 C52 1.490(9) .
C51 H51 0.9500 .
C52 C53 1.292(10) .
C52 H52 0.9500 .
C53 O56 1.373(8) .
C53 C54 1.477(11) .
C54 C55 1.313(10) .
C54 H54 0.9500 .
C55 H55 0.9500 .
O56 H56 0.8580 .
C57 C58 1.336(7) .
C57 C62 1.372(7) .
C58 C59 1.301(8) .
C58 H58 0.9500 .
C59 C60 1.326(8) .
C59 H59 0.9500 .
C60 C61 1.275(7) .
C60 O63 1.378(6) .
C61 C62 1.377(8) .
C61 H61 0.9500 .
C62 H62 0.9500 .
O63 H63 0.8400 .
Zn64 N38 2.072(4) 11
