#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179495 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339261.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_4339261
loop_
_publ_author_name
'Halime, Zakaria'
'Lachkar, Mohammed'
'Roisnel, Thierry'
'Richard, Philippe'
'Boitrel, Bernard'
_publ_section_title
;
 Structural and coordination studies of "pearl oysterlike"
 porphyrins.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6338
_journal_page_last               6346
_journal_paper_doi               10.1021/ic0703272
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C90 H72 N8 O12 Zn, 2(C4 H8 O), 2(C2 H3 N)'
_chemical_formula_sum            'C102 H94 N10 O14 Zn'
_chemical_formula_weight         1749.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9390(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            2
_cell_length_a                   14.7305(2)
_cell_length_b                   20.9723(4)
_cell_length_c                   15.4816(3)
_cell_measurement_reflns_used    10102
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1
_cell_volume                     4336.81(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens & al., 1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ scans (κ = 0) + additional ω 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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23385
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0612
_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)+(0.0693P)²+3.0352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                6179
_reflns_number_total             9892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0703272-file001.cif
_cod_data_source_block           1Zn(THF)2
_cod_original_cell_volume        4336.81(13)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4339261
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C -0.16771(19) 0.07997(13) 0.01698(19) 0.0210(6) Uani 1 1 d .
C2 C -0.1860(2) 0.14331(13) 0.0441(2) 0.0233(6) Uani 1 1 d .
H2 H -0.2472 0.1595 0.0379 0.028 Uiso 1 1 calc R
C3 C -0.0974(2) 0.17434(13) 0.0798(2) 0.0235(6) Uani 1 1 d .
H3 H -0.0862 0.2158 0.1034 0.028 Uiso 1 1 calc R
C4 C -0.02315(19) 0.13123(12) 0.07464(19) 0.0206(6) Uani 1 1 d .
C5 C 0.0776(2) 0.14647(13) 0.10193(19) 0.0210(6) Uani 1 1 d .
C6 C 0.15029(19) 0.10779(13) 0.09074(19) 0.0218(6) Uani 1 1 d .
C7 C 0.2528(2) 0.12617(14) 0.1166(2) 0.0283(7) Uani 1 1 d .
H7 H 0.2821 0.1649 0.1431 0.034 Uiso 1 1 calc R
C8 C 0.2985(2) 0.07670(13) 0.0951(2) 0.0287(7) Uani 1 1 d .
H8 H 0.3650 0.0749 0.1042 0.034 Uiso 1 1 calc R
C9 C 0.22422(19) 0.02706(13) 0.05530(19) 0.0210(6) Uani 1 1 d .
C10 C -0.24107(19) 0.03289(13) -0.02407(19) 0.0204(6) Uani 1 1 d .
C11 C -0.34618(19) 0.05022(12) -0.04201(19) 0.0210(6) Uani 1 1 d .
C12 C -0.4152(2) 0.06101(14) -0.1357(2) 0.0271(6) Uani 1 1 d .
H12 H -0.3956 0.0546 -0.1848 0.033 Uiso 1 1 calc R
C13 C -0.5124(2) 0.08111(14) -0.1577(2) 0.0316(7) Uani 1 1 d .
H13 H -0.5574 0.0879 -0.2207 0.038 Uiso 1 1 calc R
C14 C -0.5413(2) 0.09080(14) -0.0845(2) 0.0321(7) Uani 1 1 d .
H14 H -0.6056 0.1052 -0.0983 0.039 Uiso 1 1 calc R
C15 C -0.4754(2) 0.07929(14) 0.0090(2) 0.0277(7) Uani 1 1 d .
H15 H -0.4960 0.0855 0.0575 0.033 Uiso 1 1 calc R
C16 C -0.37773(19) 0.05834(13) 0.0311(2) 0.0226(6) Uani 1 1 d .
C17 C 0.11097(19) 0.21108(13) 0.1456(2) 0.0232(6) Uani 1 1 d .
C18 C 0.1446(2) 0.22034(14) 0.2431(2) 0.0293(7) Uani 1 1 d .
H18 H 0.1474 0.1860 0.2821 0.035 Uiso 1 1 calc R
C19 C 0.1743(2) 0.28079(16) 0.2832(2) 0.0378(8) Uani 1 1 d .
H19 H 0.1963 0.2868 0.3484 0.045 Uiso 1 1 calc R
C20 C 0.1706(2) 0.33148(15) 0.2250(3) 0.0386(8) Uani 1 1 d .
H20 H 0.1915 0.3716 0.2517 0.046 Uiso 1 1 calc R
C21 C 0.1365(2) 0.32361(14) 0.1281(2) 0.0350(8) Uani 1 1 d .
H21 H 0.1335 0.3583 0.0896 0.042 Uiso 1 1 calc R
C22 C 0.1064(2) 0.26316(13) 0.0877(2) 0.0267(6) Uani 1 1 d .
C23 C 0.0957(2) 0.28210(14) -0.0749(2) 0.0312(7) Uani 1 1 d .
C24 C 0.0378(2) 0.26302(14) -0.1765(2) 0.0310(7) Uani 1 1 d .
C25 C -0.0607(2) 0.23898(15) -0.2120(2) 0.0366(8) Uani 1 1 d .
H25 H -0.0924 0.2341 -0.1716 0.044 Uiso 1 1 calc R
C26 C -0.1096(2) 0.22284(15) -0.3065(2) 0.0388(8) Uani 1 1 d .
H26 H -0.1750 0.2077 -0.3300 0.047 Uiso 1 1 calc R
C27 C -0.0628(2) 0.22885(15) -0.3674(2) 0.0374(8) Uani 1 1 d .
H27 H -0.0972 0.2179 -0.4313 0.045 Uiso 1 1 calc R
C28 C 0.0352(2) 0.25106(14) -0.3337(2) 0.0321(7) Uani 1 1 d .
C29 C 0.0831(2) 0.26937(14) -0.2386(2) 0.0308(7) Uani 1 1 d .
H29 H 0.1473 0.2864 -0.2160 0.037 Uiso 1 1 calc R
C30 C 0.0905(2) 0.25050(15) -0.3965(2) 0.0333(7) Uani 1 1 d .
H30A H 0.1303 0.2890 -0.3854 0.040 Uiso 1 1 calc R
H30B H 0.0425 0.2503 -0.4627 0.040 Uiso 1 1 calc R
C31 C 0.1605(2) 0.19110(15) -0.3769(2) 0.0300(7) Uani 1 1 d .
C32 C 0.2463(2) 0.19891(15) -0.2778(2) 0.0318(7) Uani 1 1 d .
C33 C 0.3891(3) 0.2614(2) -0.1859(3) 0.0826(17) Uani 1 1 d .
H33A H 0.3718 0.2483 -0.1346 0.099 Uiso 1 1 calc R
H33B H 0.4477 0.2375 -0.1801 0.099 Uiso 1 1 calc R
C34 C 0.4114(4) 0.3257(2) -0.1772(3) 0.0860(17) Uani 1 1 d .
H34A H 0.4666 0.3337 -0.1169 0.129 Uiso 1 1 calc R
H34B H 0.3541 0.3495 -0.1812 0.129 Uiso 1 1 calc R
H34C H 0.4290 0.3387 -0.2276 0.129 Uiso 1 1 calc R
C35 C 0.2006(2) 0.18680(16) -0.4526(2) 0.0364(8) Uani 1 1 d .
C36 C 0.3256(3) 0.1381(2) -0.4891(3) 0.0617(11) Uani 1 1 d .
H36A H 0.3520 0.1756 -0.5073 0.074 Uiso 1 1 calc R
H36B H 0.2739 0.1194 -0.5459 0.074 Uiso 1 1 calc R
C37 C 0.4069(3) 0.0911(3) -0.4395(4) 0.0890(17) Uani 1 1 d .
H37A H 0.4366 0.0783 -0.4813 0.133 Uiso 1 1 calc R
H37B H 0.3794 0.0544 -0.4220 0.133 Uiso 1 1 calc R
H37C H 0.4569 0.1103 -0.3833 0.133 Uiso 1 1 calc R
C38 C 0.0996(2) 0.12933(14) -0.3823(2) 0.0304(7) Uani 1 1 d .
H38A H 0.0815 0.1299 -0.3289 0.036 Uiso 1 1 calc R
H38B H 0.0378 0.1316 -0.4399 0.036 Uiso 1 1 calc R
C39 C 0.1477(2) 0.06570(14) -0.3819(2) 0.0286(7) Uani 1 1 d .
C40 C 0.1297(2) 0.03388(16) -0.4665(2) 0.0384(8) Uani 1 1 d .
H40 H 0.0879 0.0525 -0.5241 0.046 Uiso 1 1 calc R
C41 C 0.1721(3) -0.02435(17) -0.4670(2) 0.0434(8) Uani 1 1 d .
H41 H 0.1584 -0.0446 -0.5246 0.052 Uiso 1 1 calc R
C42 C 0.2352(2) -0.05305(16) -0.3824(2) 0.0382(8) Uani 1 1 d .
H42 H 0.2658 -0.0918 -0.3830 0.046 Uiso 1 1 calc R
C43 C 0.2526(2) -0.02309(15) -0.2959(2) 0.0294(7) Uani 1 1 d .
C44 C 0.2091(2) 0.03536(14) -0.2965(2) 0.0275(6) Uani 1 1 d .
H44 H 0.2208 0.0550 -0.2390 0.033 Uiso 1 1 calc R
C45 C 0.3230(2) -0.05546(14) -0.2067(2) 0.0302(7) Uani 1 1 d .
C46 C 0.0315(2) 0.05393(18) -0.1869(2) 0.0428(9) Uani 1 1 d .
H46A H 0.0980 0.0451 -0.1381 0.051 Uiso 1 1 calc R
H46B H 0.0332 0.0938 -0.2179 0.051 Uiso 1 1 calc R
C47 C -0.0043(3) -0.00093(18) -0.2603(3) 0.0465(9) Uani 1 1 d .
H47A H -0.0013 0.0112 -0.3194 0.056 Uiso 1 1 calc R
H47B H 0.0356 -0.0390 -0.2356 0.056 Uiso 1 1 calc R
C48 C -0.1118(3) -0.01129(17) -0.2745(2) 0.0439(9) Uani 1 1 d .
H48A H -0.1570 -0.0113 -0.3417 0.053 Uiso 1 1 calc R
H48B H -0.1186 -0.0514 -0.2466 0.053 Uiso 1 1 calc R
C49 C -0.1336(2) 0.04453(18) -0.2240(2) 0.0441(9) Uani 1 1 d .
H49A H -0.1568 0.0811 -0.2659 0.053 Uiso 1 1 calc R
H49B H -0.1839 0.0333 -0.2016 0.053 Uiso 1 1 calc R
C50 C 0.5113(4) -0.0693(2) 0.6577(4) 0.0813(15) Uani 1 1 d .
H50A H 0.4892 -0.0539 0.7041 0.098 Uiso 1 1 calc R
H50B H 0.5428 -0.1101 0.6774 0.098 Uiso 1 1 calc R
H50C H 0.4548 -0.0734 0.5971 0.098 Uiso 1 1 calc R
C51 C 0.5824(3) -0.0246(2) 0.6495(3) 0.0624(11) Uani 1 1 d .
N1 N -0.06778(16) 0.07405(10) 0.03666(16) 0.0204(5) Uani 1 1 d .
N2 N 0.13491(15) 0.04766(10) 0.05350(15) 0.0194(5) Uani 1 1 d .
N3 N 0.06639(19) 0.25312(11) -0.01198(18) 0.0309(6) Uani 1 1 d .
H3N H 0.0318 0.2142 -0.0320 0.046(10) Uiso 1 1 d R
N4 N 0.31123(17) -0.04266(11) -0.12556(16) 0.0245(5) Uani 1 1 d .
H4N H 0.2434 -0.0246 -0.1361 0.040(9) Uiso 1 1 d R
N5 N 0.6353(3) 0.01035(19) 0.6411(3) 0.0785(12) Uani 1 1 d .
O1 O 0.16480(16) 0.32055(11) -0.05037(15) 0.0398(6) Uani 1 1 d .
O2 O 0.38810(19) -0.09121(12) -0.20853(16) 0.0516(7) Uani 1 1 d .
O3 O 0.25461(16) 0.16889(10) -0.20864(15) 0.0350(5) Uani 1 1 d .
O4 O 0.30629(17) 0.24659(12) -0.27684(17) 0.0499(7) Uani 1 1 d .
O5 O 0.15774(19) 0.20682(13) -0.53272(16) 0.0506(6) Uani 1 1 d .
O6 O 0.28602(17) 0.15442(12) -0.42022(16) 0.0453(6) Uani 1 1 d .
O7 O -0.03946(16) 0.05762(11) -0.14569(15) 0.0385(5) Uani 1 1 d .
Zn Zn 0.0000 0.0000 0.0000 0.02677(14) 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
N1 C1 C10 125.7(2) . .
N1 C1 C2 109.2(2) . .
C10 C1 C2 125.0(2) . .
C3 C2 C1 107.2(2) . .
C2 C3 C4 107.3(2) . .
N1 C4 C5 125.7(2) . .
N1 C4 C3 109.4(2) . .
C5 C4 C3 124.9(2) . .
C4 C5 C6 126.5(2) . .
C4 C5 C17 116.5(2) . .
C6 C5 C17 117.0(2) . .
N2 C6 C5 125.7(2) . .
N2 C6 C7 109.4(2) . .
C5 C6 C7 124.9(2) . .
C8 C7 C6 107.4(2) . .
C7 C8 C9 106.9(2) . .
N2 C9 C10 125.5(2) . 3
N2 C9 C8 109.2(2) . .
C10 C9 C8 125.3(2) 3 .
C1 C10 C9 124.8(2) . 3
C1 C10 C11 116.9(2) . .
C9 C10 C11 118.1(2) 3 .
C12 C11 C16 118.4(2) . .
C12 C11 C10 118.4(2) . .
C16 C11 C10 123.2(2) . .
C13 C12 C11 121.8(3) . .
C14 C13 C12 119.0(3) . .
C15 C14 C13 120.7(3) . .
C14 C15 C16 120.3(3) . .
C15 C16 C11 119.8(3) . .
C15 C16 N4 121.1(2) . 3
C11 C16 N4 119.0(2) . 3
C18 C17 C22 119.1(3) . .
C18 C17 C5 121.0(3) . .
C22 C17 C5 119.9(2) . .
C17 C18 C19 120.7(3) . .
C20 C19 C18 119.4(3) . .
C21 C20 C19 121.0(3) . .
C20 C21 C22 119.8(3) . .
C17 C22 C21 120.1(3) . .
C17 C22 N3 117.9(2) . .
C21 C22 N3 121.9(3) . .
O1 C23 N3 122.9(3) . .
O1 C23 C24 122.3(3) . .
N3 C23 C24 114.9(3) . .
C29 C24 C25 118.7(3) . .
C29 C24 C23 118.4(3) . .
C25 C24 C23 122.9(3) . .
C26 C25 C24 119.6(3) . .
C25 C26 C27 120.9(3) . .
C26 C27 C28 120.6(3) . .
C29 C28 C27 118.1(3) . .
C29 C28 C30 120.9(3) . .
C27 C28 C30 120.8(3) . .
C24 C29 C28 122.0(3) . .
C28 C30 C31 111.9(2) . .
C35 C31 C32 110.8(2) . .
C35 C31 C38 108.2(2) . .
C32 C31 C38 110.9(2) . .
C35 C31 C30 109.7(2) . .
C32 C31 C30 107.9(2) . .
C38 C31 C30 109.5(2) . .
O3 C32 O4 124.5(3) . .
O3 C32 C31 124.5(3) . .
O4 C32 C31 110.8(3) . .
C34 C33 O4 111.7(3) . .
O5 C35 O6 124.6(3) . .
O5 C35 C31 124.6(3) . .
O6 C35 C31 110.6(3) . .
O6 C36 C37 105.1(3) . .
C39 C38 C31 118.4(2) . .
C40 C39 C44 117.5(3) . .
C40 C39 C38 121.1(3) . .
C44 C39 C38 121.4(3) . .
C41 C40 C39 121.7(3) . .
C40 C41 C42 120.5(3) . .
C41 C42 C43 119.2(3) . .
C44 C43 C42 119.6(3) . .
C44 C43 C45 123.3(3) . .
C42 C43 C45 117.0(3) . .
C43 C44 C39 121.5(3) . .
O2 C45 N4 123.0(3) . .
O2 C45 C43 120.1(3) . .
N4 C45 C43 116.9(3) . .
O7 C46 C47 106.3(3) . .
C48 C47 C46 103.0(3) . .
C49 C48 C47 104.4(3) . .
O7 C49 C48 104.2(3) . .
N5 C51 C50 178.3(6) . .
C4 N1 C1 106.8(2) . .
C4 N1 Zn 125.31(16) . .
C1 N1 Zn 127.33(17) . .
C6 N2 C9 107.2(2) . .
C6 N2 Zn 125.31(17) . .
C9 N2 Zn 127.49(17) . .
C23 N3 C22 126.9(3) . .
C45 N4 C16 127.2(2) . 3
C32 O4 C33 116.9(3) . .
C35 O6 C36 116.9(3) . .
C49 O7 C46 103.9(2) . .
C49 O7 Zn 117.55(18) . .
C46 O7 Zn 117.12(19) . .
N1 Zn N1 180.00(14) 3 .
N1 Zn N2 88.80(8) 3 .
N1 Zn N2 91.20(8) . .
N1 Zn N2 91.20(8) 3 3
N1 Zn N2 88.80(8) . 3
N2 Zn N2 180.00(13) . 3
N1 Zn O7 85.74(8) 3 3
N1 Zn O7 94.26(8) . 3
N2 Zn O7 93.21(8) . 3
N2 Zn O7 86.79(8) 3 3
N1 Zn O7 94.26(8) 3 .
N1 Zn O7 85.74(8) . .
N2 Zn O7 86.79(8) . .
N2 Zn O7 93.21(8) 3 .
O7 Zn O7 180.00(13) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.377(3) .
C1 C10 1.403(4) .
C1 C2 1.452(4) .
C2 C3 1.350(4) .
C3 C4 1.448(4) .
C4 N1 1.375(3) .
C4 C5 1.399(4) .
C5 C6 1.411(4) .
C5 C17 1.502(4) .
C6 N2 1.365(3) .
C6 C7 1.442(4) .
C7 C8 1.353(4) .
C8 C9 1.447(4) .
C9 N2 1.374(3) .
C9 C10 1.406(4) 3
C10 C9 1.406(4) 3
C10 C11 1.498(3) .
C11 C12 1.395(4) .
C11 C16 1.403(4) .
C12 C13 1.391(4) .
C13 C14 1.383(4) .
C14 C15 1.382(4) .
C15 C16 1.402(4) .
C16 N4 1.414(3) 3
C17 C18 1.389(4) .
C17 C22 1.397(4) .
C18 C19 1.398(4) .
C19 C20 1.380(5) .
C20 C21 1.376(5) .
C21 C22 1.400(4) .
C22 N3 1.416(4) .
C23 O1 1.226(4) .
C23 N3 1.364(4) .
C23 C24 1.493(4) .
C24 C29 1.389(4) .
C24 C25 1.411(4) .
C25 C26 1.373(5) .
C26 C27 1.390(5) .
C27 C28 1.392(4) .
C28 C29 1.391(4) .
C28 C30 1.509(4) .
C30 C31 1.563(4) .
C31 C35 1.521(4) .
C31 C32 1.531(4) .
C31 C38 1.558(4) .
C32 O3 1.203(3) .
C32 O4 1.330(4) .
C33 C34 1.382(6) .
C33 O4 1.455(4) .
C35 O5 1.205(4) .
C35 O6 1.329(4) .
C36 O6 1.457(4) .
C36 C37 1.489(6) .
C38 C39 1.510(4) .
C39 C40 1.392(4) .
C39 C44 1.400(4) .
C40 C41 1.373(5) .
C41 C42 1.384(5) .
C42 C43 1.402(4) .
C43 C44 1.381(4) .
C43 C45 1.495(4) .
C45 O2 1.227(4) .
C45 N4 1.366(4) .
C46 O7 1.437(4) .
C46 C47 1.545(5) .
C47 C48 1.520(5) .
C48 C49 1.515(5) .
C49 O7 1.431(4) .
C50 C51 1.451(6) .
C51 N5 1.116(5) .
N1 Zn 2.051(2) .
N2 Zn 2.061(2) .
N4 C16 1.414(3) 3
O7 Zn 2.404(2) .
Zn N1 2.051(2) 3
Zn N2 2.061(2) 3
Zn O7 2.404(2) 3
