#------------------------------------------------------------------------------
#$Date: 2021-04-01 12:30:47 +0300 (Thu, 01 Apr 2021) $
#$Revision: 263529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561433.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_1561433
loop_
_publ_author_name
'Qin, Ling'
'Qiao, Wen-Cheng'
'Zuo, Wei-Juan'
'Zeng, Si-Ying'
'Mei, Cao'
'Liu, Chang-Jiang'
_publ_section_title
;
 Two Zn coordination polymers with meso-helical chains based on
 mononuclear or dinuclear cluster units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              53
_journal_page_last               57
_journal_paper_doi               10.1016/j.jssc.2016.04.021
_journal_volume                  239
_journal_year                    2016
_chemical_formula_moiety         'C51 H39 N4 O5 Zn'
_chemical_formula_sum            'C51 H39 N4 O5 Zn'
_chemical_formula_weight         853.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.015(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9575(8)
_cell_length_b                   19.6850(18)
_cell_length_c                   25.063(2)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.688
_cell_measurement_theta_min      2.584
_cell_volume                     4395.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.8773
_exptl_absorpt_correction_T_min  0.8380
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0741
_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)+(0.1412P)²+0.6953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2298
_reflns_number_gt                5316
_reflns_number_total             7716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-239-55.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     ' -P 2ybc '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1561433
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3900(5) 0.2489(2) -0.01758(16) 0.0573(11) Uani 1 1 d . . .
H1 H 0.3057 0.2272 -0.0070 0.069 Uiso 1 1 calc R . .
C2 C 0.4983(6) 0.2102(2) -0.03760(18) 0.0625(12) Uani 1 1 d . . .
H2 H 0.4873 0.1633 -0.0396 0.075 Uiso 1 1 calc R . .
C3 C 0.6238(5) 0.2405(2) -0.05486(16) 0.0537(11) Uani 1 1 d . . .
C4 C 0.6332(6) 0.3112(2) -0.05013(19) 0.0652(12) Uani 1 1 d . . .
H4 H 0.7153 0.3345 -0.0609 0.078 Uiso 1 1 calc R . .
C5 C 0.5189(6) 0.3457(2) -0.0292(2) 0.0654(12) Uani 1 1 d . . .
H5 H 0.5260 0.3928 -0.0267 0.079 Uiso 1 1 calc R . .
C6 C 0.7406(5) 0.1993(2) -0.07664(16) 0.0552(11) Uani 1 1 d . . .
C7 C 0.7034(6) 0.1381(2) -0.1022(2) 0.0685(13) Uani 1 1 d . . .
H7 H 0.6035 0.1245 -0.1075 0.082 Uiso 1 1 calc R . .
C8 C 0.8131(6) 0.0973(3) -0.1199(2) 0.0674(13) Uani 1 1 d . . .
H8 H 0.7859 0.0563 -0.1366 0.081 Uiso 1 1 calc R . .
C9 C 0.9605(5) 0.1157(2) -0.11354(16) 0.0549(11) Uani 1 1 d . . .
C10 C 0.9988(6) 0.1779(3) -0.0907(2) 0.0756(15) Uani 1 1 d . . .
H10 H 1.0982 0.1923 -0.0876 0.091 Uiso 1 1 calc R . .
C11 C 0.8891(6) 0.2188(3) -0.07242(19) 0.0710(14) Uani 1 1 d . . .
H11 H 0.9163 0.2606 -0.0569 0.085 Uiso 1 1 calc R . .
C12 C 1.0458(5) 0.0449(2) -0.18330(15) 0.0524(10) Uani 1 1 d . . .
C13 C 1.0701(5) -0.0223(2) -0.19413(17) 0.0597(11) Uani 1 1 d . . .
H13 H 1.1102 -0.0507 -0.1667 0.072 Uiso 1 1 calc R . .
C14 C 1.0362(5) -0.0484(2) -0.24503(17) 0.0594(11) Uani 1 1 d . . .
H14 H 1.0537 -0.0942 -0.2510 0.071 Uiso 1 1 calc R . .
C15 C 0.9770(5) -0.0082(2) -0.28734(16) 0.0538(10) Uani 1 1 d . . .
C16 C 0.9499(6) 0.0600(2) -0.27597(17) 0.0631(12) Uani 1 1 d . . .
H16 H 0.9073 0.0884 -0.3031 0.076 Uiso 1 1 calc R . .
C17 C 0.9856(6) 0.0857(2) -0.22510(17) 0.0658(13) Uani 1 1 d . . .
H17 H 0.9687 0.1315 -0.2187 0.079 Uiso 1 1 calc R . .
C18 C 0.9359(5) -0.0360(2) -0.34098(16) 0.0578(11) Uani 1 1 d . . .
C19 C 0.8960(8) -0.1038(3) -0.34923(19) 0.0835(17) Uani 1 1 d . . .
H19 H 0.8999 -0.1334 -0.3202 0.100 Uiso 1 1 calc R . .
C20 C 0.8512(8) -0.1272(3) -0.3996(2) 0.091(2) Uani 1 1 d . . .
H20 H 0.8231 -0.1725 -0.4038 0.109 Uiso 1 1 calc R . .
C21 C 0.8872(6) -0.0241(3) -0.43686(18) 0.0705(14) Uani 1 1 d . . .
H21 H 0.8858 0.0038 -0.4669 0.085 Uiso 1 1 calc R . .
C22 C 0.9329(6) 0.0031(2) -0.38683(17) 0.0685(14) Uani 1 1 d . . .
H22 H 0.9619 0.0484 -0.3841 0.082 Uiso 1 1 calc R . .
C23 C 1.1939(5) 0.0509(2) -0.09462(16) 0.0537(11) Uani 1 1 d . . .
C24 C 1.1798(6) 0.0485(3) -0.04007(18) 0.0849(18) Uani 1 1 d . . .
H24 H 1.0881 0.0591 -0.0278 0.102 Uiso 1 1 calc R . .
C25 C 1.2998(6) 0.0309(3) -0.00382(18) 0.0860(19) Uani 1 1 d . . .
H25 H 1.2887 0.0327 0.0326 0.103 Uiso 1 1 calc R . .
C26 C 1.4356(5) 0.0105(2) -0.01958(16) 0.0512(10) Uani 1 1 d . . .
C27 C 1.4456(5) 0.0099(2) -0.07471(16) 0.0521(10) Uani 1 1 d . . .
H27 H 1.5341 -0.0048 -0.0873 0.063 Uiso 1 1 calc R . .
C28 C 1.3275(5) 0.0304(2) -0.11118(15) 0.0506(10) Uani 1 1 d . . .
H28 H 1.3392 0.0304 -0.1476 0.061 Uiso 1 1 calc R . .
C29 C 0.0017(7) 0.3097(3) 0.04741(18) 0.0694(14) Uani 1 1 d . . .
C30 C -0.1257(6) 0.2710(2) 0.06844(16) 0.0587(11) Uani 1 1 d . . .
C31 C -0.2501(6) 0.3048(2) 0.08485(19) 0.0700(14) Uani 1 1 d . . .
H31 H -0.2561 0.3519 0.0820 0.084 Uiso 1 1 calc R . .
C32 C -0.3635(6) 0.2696(2) 0.10510(18) 0.0681(13) Uani 1 1 d . . .
H32 H -0.4468 0.2929 0.1149 0.082 Uiso 1 1 calc R . .
C33 C -0.3556(5) 0.1997(2) 0.11111(17) 0.0597(11) Uani 1 1 d . . .
C34 C -0.2349(6) 0.1666(2) 0.09272(19) 0.0665(13) Uani 1 1 d . . .
H34 H -0.2303 0.1195 0.0946 0.080 Uiso 1 1 calc R . .
C35 C -0.1218(6) 0.2012(3) 0.07191(19) 0.0644(12) Uani 1 1 d . . .
H35 H -0.0418 0.1774 0.0600 0.077 Uiso 1 1 calc R . .
C36 C -0.4727(5) 0.1621(2) 0.13677(17) 0.0620(12) Uani 1 1 d . . .
C37 C -0.6219(6) 0.1623(3) 0.1169(2) 0.0804(16) Uani 1 1 d . . .
H37 H -0.6528 0.1870 0.0861 0.096 Uiso 1 1 calc R . .
C38 C -0.7267(7) 0.1260(3) 0.1423(2) 0.0882(18) Uani 1 1 d . . .
H38 H -0.8269 0.1262 0.1281 0.106 Uiso 1 1 calc R . .
C39 C -0.6850(6) 0.0901(3) 0.1875(2) 0.0762(15) Uani 1 1 d . . .
H39 H -0.7561 0.0649 0.2034 0.091 Uiso 1 1 calc R . .
C40 C -0.5377(5) 0.0907(2) 0.21025(17) 0.0571(11) Uani 1 1 d . A .
C41 C -0.4320(5) 0.1254(2) 0.18395(18) 0.0584(11) Uani 1 1 d . . .
H41 H -0.3318 0.1243 0.1980 0.070 Uiso 1 1 calc R . .
C42 C -0.4915(5) 0.0552(2) 0.26166(17) 0.0594(11) Uani 1 1 d . . .
C43 C -0.5508(9) -0.0043(4) 0.2745(3) 0.119(3) Uani 1 1 d . A 1
H43 H -0.6247 -0.0238 0.2505 0.142 Uiso 1 1 calc R A 1
C44 C -0.5064(10) -0.0379(4) 0.3222(3) 0.127(3) Uani 1 1 d . A 1
H44 H -0.5475 -0.0801 0.3287 0.152 Uiso 1 1 calc R A 1
C46 C -0.3418(8) 0.0508(4) 0.3473(2) 0.0962(19) Uani 1 1 d . A 1
H46 H -0.2693 0.0703 0.3718 0.115 Uiso 1 1 calc R A 1
C47 C -0.3842(7) 0.0837(3) 0.2997(2) 0.0915(17) Uani 1 1 d . A 1
H47 H -0.3411 0.1253 0.2928 0.110 Uiso 1 1 calc R A 1
C45 C -0.4040(6) -0.0101(3) 0.3593(2) 0.0780(15) Uani 1 1 d . . .
C48 C -0.3493(8) -0.0461(5) 0.4096(3) 0.105(2) Uani 1 1 d . . .
C49 C 0.920(4) 0.7625(9) 0.7353(15) 0.58(4) Uani 1 1 d . . .
H49A H 0.9321 0.7376 0.7031 0.869 Uiso 1 1 d R . .
H49B H 1.0135 0.7630 0.7579 0.869 Uiso 1 1 d R . .
H49C H 0.8903 0.8083 0.7263 0.869 Uiso 1 1 d R . .
C50 C 0.837(2) 0.7079(8) 0.8104(5) 0.297(12) Uani 1 1 d . . .
H50A H 0.7464 0.7029 0.8274 0.446 Uiso 1 1 d R . .
H50B H 0.9039 0.7383 0.8311 0.446 Uiso 1 1 d R . .
H50C H 0.8844 0.6644 0.8083 0.446 Uiso 1 1 d R . .
C51 C 0.662(3) 0.7227(6) 0.7342(6) 0.270(11) Uani 1 1 d . . .
H51 H 0.5933 0.7040 0.7552 0.324 Uiso 1 1 calc R . .
N1 N 1.0736(4) 0.0725(2) -0.13124(13) 0.0624(10) Uani 1 1 d . . .
N2 N 0.4003(4) 0.31628(18) -0.01261(13) 0.0539(9) Uani 1 1 d . . .
N3 N 0.8458(4) -0.08762(19) -0.44350(14) 0.0601(10) Uani 1 1 d . . .
N4 N 0.810(2) 0.7361(9) 0.7551(8) 0.346(15) Uani 1 1 d . . .
O1 O 0.1111(4) 0.2802(2) 0.03463(15) 0.0836(10) Uani 1 1 d . . .
O2 O -0.0089(5) 0.3717(2) 0.04300(16) 0.085 Uani 1 1 d . . .
O3 O -0.3470(9) -0.1082(5) 0.4093(3) 0.174(3) Uani 1 1 d . . .
O4 O -0.2846(8) -0.0194(5) 0.4467(2) 0.176(3) Uani 1 1 d . . .
O5 O 0.6239(19) 0.7380(10) 0.6822(5) 0.380(9) Uani 1 1 d . . .
Zn1 Zn 0.22643(6) 0.37169(2) 0.017772(17) 0.0535(2) Uani 1 1 d . . .
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
N2 C1 C2 122.8(5) . .
N2 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 120.4(4) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 116.5(4) . .
C2 C3 C6 120.8(4) . .
C4 C3 C6 122.7(4) . .
C5 C4 C3 118.8(5) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N2 C5 C4 124.1(5) . .
N2 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
C11 C6 C7 117.5(4) . .
C11 C6 C3 122.4(4) . .
C7 C6 C3 120.2(4) . .
C8 C7 C6 120.6(5) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C9 C8 C7 121.5(4) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C10 118.7(4) . .
C8 C9 N1 121.0(4) . .
C10 C9 N1 120.2(4) . .
C9 C10 C11 120.0(5) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C6 C11 C10 121.6(4) . .
C6 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C13 C12 C17 117.8(4) . .
C13 C12 N1 122.6(4) . .
C17 C12 N1 119.5(4) . .
C12 C13 C14 121.2(4) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C13 C14 C15 121.7(4) . .
C13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C14 C15 C16 116.9(4) . .
C14 C15 C18 122.1(4) . .
C16 C15 C18 120.9(4) . .
C17 C16 C15 120.8(4) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C12 121.4(4) . .
C16 C17 H17 119.3 . .
C12 C17 H17 119.3 . .
C22 C18 C19 115.4(4) . .
C22 C18 C15 122.5(4) . .
C19 C18 C15 122.1(4) . .
C20 C19 C18 120.5(4) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
N3 C20 C19 122.9(4) . .
N3 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
N3 C21 C22 122.5(4) . .
N3 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C18 C22 C21 121.0(4) . .
C18 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C28 C23 C24 117.5(4) . .
C28 C23 N1 121.8(4) . .
C24 C23 N1 120.7(4) . .
C25 C24 C23 120.9(5) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C26 C25 C24 122.4(4) . .
C26 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
C25 C26 C27 115.9(4) . .
C25 C26 C26 122.5(5) . 3_855
C27 C26 C26 121.6(5) . 3_855
C28 C27 C26 121.9(4) . .
C28 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
C23 C28 C27 121.2(4) . .
C23 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
O1 C29 O2 120.6(6) . .
O1 C29 C30 120.8(5) . .
O2 C29 C30 118.5(5) . .
C35 C30 C31 118.2(5) . .
C35 C30 C29 120.6(5) . .
C31 C30 C29 121.2(4) . .
C32 C31 C30 120.9(5) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C33 120.8(5) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C34 C33 C32 117.6(5) . .
C34 C33 C36 121.6(4) . .
C32 C33 C36 120.8(4) . .
C35 C34 C33 122.0(5) . .
C35 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C34 C35 C30 120.3(5) . .
C34 C35 H35 119.8 . .
C30 C35 H35 119.8 . .
C37 C36 C41 117.6(5) . .
C37 C36 C33 123.0(4) . .
C41 C36 C33 119.3(4) . .
C36 C37 C38 120.7(4) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C39 C38 C37 120.8(5) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C38 C39 C40 120.6(5) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C41 118.5(4) . .
C39 C40 C42 121.4(4) . .
C41 C40 C42 120.1(4) . .
C40 C41 C36 121.6(4) . .
C40 C41 H41 119.2 . .
C36 C41 H41 119.2 . .
C43 C42 C47 116.6(5) . .
C43 C42 C40 122.6(5) . .
C47 C42 C40 120.8(5) . .
C42 C43 C44 122.6(7) . .
C42 C43 H43 118.7 . .
C44 C43 H43 118.7 . .
C45 C44 C43 120.8(7) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C45 C46 C47 121.4(6) . .
C45 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C46 C47 C42 120.7(6) . .
C46 C47 H47 119.6 . .
C42 C47 H47 119.6 . .
C44 C45 C46 117.7(5) . .
C44 C45 C48 122.0(6) . .
C46 C45 C48 120.0(6) . .
O4 C48 O3 116.6(8) . .
O4 C48 C45 123.5(9) . .
O3 C48 C45 118.6(8) . .
O4 C48 Zn1 65.4(5) . 2_545
O3 C48 Zn1 51.3(4) . 2_545
C45 C48 Zn1 166.6(6) . 2_545
N4 C49 H49A 106.4 . .
N4 C49 H49B 116.2 . .
H49A C49 H49B 109.5 . .
N4 C49 H49C 105.7 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N4 C50 H50A 112.8 . .
N4 C50 H50B 107.5 . .
H50A C50 H50B 109.5 . .
N4 C50 H50C 108.0 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O5 C51 N4 117(2) . .
O5 C51 H51 121.4 . .
N4 C51 H51 121.4 . .
C23 N1 C12 122.3(3) . .
C23 N1 C9 119.9(3) . .
C12 N1 C9 117.0(3) . .
C5 N2 C1 117.3(4) . .
C5 N2 Zn1 122.6(3) . .
C1 N2 Zn1 120.1(3) . .
C21 N3 C20 117.6(4) . .
C21 N3 Zn1 122.8(3) . 2_644
C20 N3 Zn1 119.6(3) . 2_644
C49 N4 C51 133(3) . .
C49 N4 C50 118(2) . .
C51 N4 C50 110(2) . .
C29 O1 Zn1 94.0(4) . .
C29 O2 Zn1 87.7(4) . .
C48 O3 Zn1 101.2(7) . 2_545
C48 O4 Zn1 87.8(6) . 2_545
O3 Zn1 N3 144.0(3) 2 2_654
O3 Zn1 N2 94.7(2) 2 .
N3 Zn1 N2 92.78(14) 2_654 .
O3 Zn1 O1 101.9(3) 2 .
N3 Zn1 O1 113.06(15) 2_654 .
N2 Zn1 O1 91.51(15) . .
O3 Zn1 O2 99.7(2) 2 .
N3 Zn1 O2 92.22(16) 2_654 .
N2 Zn1 O2 147.77(15) . .
O1 Zn1 O2 57.43(15) . .
O3 Zn1 O4 54.3(3) 2 2
N3 Zn1 O4 91.3(2) 2_654 2
N2 Zn1 O4 117.7(2) . 2
O1 Zn1 O4 141.5(2) . 2
O2 Zn1 O4 94.0(2) . 2
O3 Zn1 C48 27.5(3) 2 2
N3 Zn1 C48 117.4(2) 2_654 2
N2 Zn1 C48 107.53(18) . 2
O1 Zn1 C48 124.4(2) . 2
O2 Zn1 C48 98.23(18) . 2
O4 Zn1 C48 26.8(2) 2 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.335(6) .
C1 C2 1.368(6) .
C1 H1 0.9300 .
C2 C3 1.381(7) .
C2 H2 0.9300 .
C3 C4 1.399(6) .
C3 C6 1.474(6) .
C4 C5 1.377(7) .
C4 H4 0.9300 .
C5 N2 1.316(6) .
C5 H5 0.9300 .
C6 C11 1.378(7) .
C6 C7 1.389(6) .
C7 C8 1.378(7) .
C7 H7 0.9300 .
C8 C9 1.362(7) .
C8 H8 0.9300 .
C9 C10 1.380(6) .
C9 N1 1.428(5) .
C10 C11 1.385(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.372(6) .
C12 C17 1.384(6) .
C12 N1 1.412(5) .
C13 C14 1.379(6) .
C13 H13 0.9300 .
C14 C15 1.383(6) .
C14 H14 0.9300 .
C15 C16 1.400(6) .
C15 C18 1.462(6) .
C16 C17 1.378(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C22 1.381(6) .
C18 C19 1.391(7) .
C19 C20 1.364(7) .
C19 H19 0.9300 .
C20 N3 1.345(6) .
C20 H20 0.9300 .
C21 N3 1.310(6) .
C21 C22 1.385(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C28 1.367(6) .
C23 C24 1.387(6) .
C23 N1 1.406(5) .
C24 C25 1.378(6) .
C24 H24 0.9300 .
C25 C26 1.377(6) .
C25 H25 0.9300 .
C26 C27 1.394(6) .
C26 C26 1.492(8) 3_855
C27 C28 1.384(6) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O1 1.210(6) .
C29 O2 1.229(6) .
C29 C30 1.512(7) .
C30 C35 1.377(7) .
C30 C31 1.396(7) .
C31 C32 1.371(7) .
C31 H31 0.9300 .
C32 C33 1.386(6) .
C32 H32 0.9300 .
C33 C34 1.382(7) .
C33 C36 1.484(7) .
C34 C35 1.368(7) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.376(7) .
C36 C41 1.401(6) .
C37 C38 1.387(8) .
C37 H37 0.9300 .
C38 C39 1.354(7) .
C38 H38 0.9300 .
C39 C40 1.381(7) .
C39 H39 0.9300 .
C40 C41 1.388(7) .
C40 C42 1.486(6) .
C41 H41 0.9300 .
C42 C43 1.339(8) .
C42 C47 1.398(8) .
C43 C44 1.388(9) .
C43 H43 0.9300 .
C44 C45 1.352(9) .
C44 H44 0.9300 .
C46 C45 1.368(8) .
C46 C47 1.375(8) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C45 C48 1.483(8) .
C48 O4 1.169(10) .
C48 O3 1.221(11) .
C48 Zn1 2.593(7) 2_545
C49 N4 1.26(3) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 N4 1.49(2) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 O5 1.346(16) .
C51 N4 1.40(3) .
C51 H51 0.9300 .
N2 Zn1 2.108(4) .
N3 Zn1 2.067(3) 2_644
O1 Zn1 2.140(4) .
O2 Zn1 2.263(4) .
O3 Zn1 2.062(7) 2_545
O4 Zn1 2.359(8) 2_545
Zn1 O3 2.062(7) 2
Zn1 N3 2.067(3) 2_654
Zn1 O4 2.359(8) 2
Zn1 C48 2.593(7) 2
