#------------------------------------------------------------------------------
#$Date: 2021-04-01 11:47:05 +0300 (Thu, 01 Apr 2021) $
#$Revision: 263524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561418.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_1561418
loop_
_publ_author_name
'Hu, Dong-Cheng'
'Fan, Yan'
'Si, Chang-Dai'
'Wu, Ya-Jun'
'Dong, Xiu-Yan'
'Yang, Yun-Xia'
'Yao, Xiao-Qiang'
'Liu, Jia-Cheng'
_publ_section_title
;
 A series of Zn/Cd coordination polymers constructed from
 1,4-naphthalenedicarboxylate and N-donor ligands: Syntheses, structures
 and luminescence sensing of Cr3+ in aqueous solutions
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              198
_journal_page_last               204
_journal_paper_doi               10.1016/j.jssc.2016.06.017
_journal_volume                  241
_journal_year                    2016
_chemical_formula_sum            'C68 H60 N12 O14 Zn3'
_chemical_formula_weight         1465.39
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 124.500(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.215(4)
_cell_length_b                   9.9935(14)
_cell_length_c                   25.649(3)
_cell_measurement_reflns_used    3496
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.20
_cell_volume                     6805.2(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18355
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0386
_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)+(0.0599P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                4525
_reflns_number_total             5992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-241-198.cif
_cod_data_source_block           4
_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_cell_volume        6805.2(16)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               1561418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.31166(13) 0.0537(3) 0.33513(14) 0.0347(7) Uani 1 1 d . . .
C2 C 0.31324(10) 0.0283(3) 0.39466(12) 0.0273(6) Uani 1 1 d . . .
C3 C 0.29106(11) -0.0845(3) 0.40142(13) 0.0284(6) Uani 1 1 d . . .
C4 C 0.29117(12) -0.0970(3) 0.45498(14) 0.0371(8) Uani 1 1 d . . .
H4 H 0.2763 -0.1718 0.4596 0.045 Uiso 1 1 calc R . .
C5 C 0.31279(12) -0.0010(3) 0.50208(14) 0.0377(7) Uani 1 1 d . . .
H5 H 0.3121 -0.0100 0.5376 0.045 Uiso 1 1 calc R . .
C6 C 0.33540(11) 0.1081(3) 0.49540(12) 0.0300(7) Uani 1 1 d . . .
C7 C 0.33656(11) 0.1234(3) 0.44272(13) 0.0323(7) Uani 1 1 d . . .
H7 H 0.3528 0.1965 0.4394 0.039 Uiso 1 1 calc R . .
C8 C 0.37186(11) 0.3246(3) 0.54322(13) 0.0322(7) Uani 1 1 d . . .
C9 C 0.33930(13) 0.4099(3) 0.49235(14) 0.0434(8) Uani 1 1 d . . .
H9 H 0.3088 0.3776 0.4580 0.052 Uiso 1 1 calc R . .
C10 C 0.35230(13) 0.5385(3) 0.49352(14) 0.0436(8) Uani 1 1 d . . .
H10 H 0.3306 0.5939 0.4595 0.052 Uiso 1 1 calc R . .
C11 C 0.39836(12) 0.5916(3) 0.54539(14) 0.0359(7) Uani 1 1 d . . .
C12 C 0.41425(14) 0.7241(3) 0.54628(16) 0.0471(9) Uani 1 1 d . . .
H12 H 0.3939 0.7796 0.5117 0.056 Uiso 1 1 calc R . .
C13 C 0.45862(14) 0.7718(4) 0.59656(18) 0.0521(9) Uani 1 1 d . . .
H13 H 0.4689 0.8585 0.5960 0.062 Uiso 1 1 calc R . .
C14 C 0.48881(13) 0.6893(4) 0.64936(17) 0.0494(9) Uani 1 1 d . . .
H14 H 0.5187 0.7229 0.6842 0.059 Uiso 1 1 calc R . .
C15 C 0.47523(12) 0.5609(3) 0.65057(15) 0.0411(8) Uani 1 1 d . . .
H15 H 0.4957 0.5082 0.6862 0.049 Uiso 1 1 calc R . .
C16 C 0.42999(11) 0.5069(3) 0.59780(13) 0.0315(7) Uani 1 1 d . . .
C17 C 0.41582(11) 0.3707(3) 0.59580(12) 0.0289(6) Uani 1 1 d . . .
C18 C 0.44754(11) 0.2791(3) 0.65159(15) 0.0417(8) Uani 1 1 d . . .
C19 C 0.22780(11) 0.3031(3) 0.14551(14) 0.0359(7) Uani 1 1 d . . .
C20 C 0.29207(12) -0.0638(3) 0.13719(14) 0.0378(8) Uani 1 1 d . . .
H20 H 0.2814 0.0033 0.1070 0.045 Uiso 1 1 calc R . .
C21 C 0.32076(12) -0.1688(3) 0.14415(14) 0.0411(8) Uani 1 1 d . . .
H21 H 0.3336 -0.1873 0.1203 0.049 Uiso 1 1 calc R . .
C22 C 0.30329(12) -0.1809(3) 0.21413(15) 0.0380(8) Uani 1 1 d . . .
H22 H 0.3023 -0.2111 0.2477 0.046 Uiso 1 1 calc R . .
C23 C 0.35849(14) -0.3639(3) 0.22090(15) 0.0465(9) Uani 1 1 d . . .
H23A H 0.3557 -0.3956 0.2546 0.056 Uiso 1 1 calc R . .
H23B H 0.3934 -0.3403 0.2397 0.056 Uiso 1 1 calc R . .
C24 C 0.34415(12) -0.4763(3) 0.17422(15) 0.0434(8) Uani 1 1 d . . .
H24A H 0.3478 -0.4470 0.1409 0.052 Uiso 1 1 calc R . .
H24B H 0.3092 -0.5009 0.1550 0.052 Uiso 1 1 calc R . .
C25 C 0.37784(14) -0.5963(3) 0.20804(16) 0.0488(9) Uani 1 1 d . . .
H25A H 0.4122 -0.5722 0.2237 0.059 Uiso 1 1 calc R . .
H25B H 0.3770 -0.6173 0.2443 0.059 Uiso 1 1 calc R . .
C26 C 0.42682(12) -0.0048(3) 0.77575(14) 0.0388(8) Uani 1 1 d . . .
H26 H 0.4346 0.0518 0.8089 0.047 Uiso 1 1 calc R . .
C27 C 0.39310(12) -0.1041(3) 0.75352(15) 0.0389(8) Uani 1 1 d . . .
H27 H 0.3735 -0.1288 0.7681 0.047 Uiso 1 1 calc R . .
C28 C 0.42671(12) -0.0962(3) 0.70006(15) 0.0383(8) Uani 1 1 d . . .
H28 H 0.4341 -0.1160 0.6707 0.046 Uiso 1 1 calc R . .
C29 C 0.36362(12) -0.2797(3) 0.66757(15) 0.0435(8) Uani 1 1 d . . .
H29A H 0.3691 -0.2958 0.6346 0.052 Uiso 1 1 calc R . .
H29B H 0.3281 -0.2614 0.6473 0.052 Uiso 1 1 calc R . .
C30 C 0.15617(14) -0.1062(4) 0.15919(16) 0.0506(9) Uani 1 1 d . . .
H30 H 0.1765 -0.1815 0.1771 0.061 Uiso 1 1 calc R . .
C31 C 0.10574(14) -0.1035(4) 0.13078(17) 0.0562(10) Uani 1 1 d . . .
H31 H 0.0853 -0.1754 0.1254 0.067 Uiso 1 1 calc R . .
C32 C 0.13187(12) 0.0949(4) 0.12863(15) 0.0409(8) Uani 1 1 d . . .
H32 H 0.1319 0.1859 0.1211 0.049 Uiso 1 1 calc R . .
C33 C 0.04017(13) 0.0825(4) 0.08277(18) 0.0633(11) Uani 1 1 d . . .
H33A H 0.0410 0.1752 0.0721 0.076 Uiso 1 1 calc R . .
H33B H 0.0323 0.0822 0.1142 0.076 Uiso 1 1 calc R . .
C34 C -0.00100(17) 0.0137(7) 0.0254(2) 0.116(2) Uani 1 1 d . . .
H34A H -0.0062 -0.0711 0.0393 0.139 Uiso 1 1 calc R . .
H34B H -0.0312 0.0663 0.0096 0.139 Uiso 1 1 calc R . .
N1 N 0.32741(10) -0.2431(3) 0.19299(12) 0.0368(6) Uani 1 1 d . . .
N2 N 0.28089(9) -0.0706(2) 0.18158(11) 0.0328(6) Uani 1 1 d . . .
N3 N 0.17271(9) 0.0188(3) 0.15756(11) 0.0373(6) Uani 1 1 d . . .
N4 N 0.09059(10) 0.0252(3) 0.11152(13) 0.0473(7) Uani 1 1 d . . .
N5 N 0.44829(9) 0.0012(3) 0.74207(12) 0.0375(6) Uani 1 1 d . . .
N6 N 0.39303(9) -0.1628(2) 0.70478(12) 0.0349(6) Uani 1 1 d . . .
O1 O 0.44609(9) 0.2932(3) 0.69844(11) 0.060 Uani 1 1 d . . .
O2 O 0.47464(10) 0.1938(3) 0.65027(12) 0.067 Uani 1 1 d . . .
O3 O 0.26836(9) 0.0833(2) 0.28690(10) 0.0489(6) Uani 1 1 d . . .
O4 O 0.35069(10) 0.0522(3) 0.33766(11) 0.0591(7) Uani 1 1 d . . .
O5 O 0.35868(8) 0.1942(2) 0.54689(9) 0.0415(5) Uani 1 1 d . . .
O6 O 0.25026(9) 0.2064(2) 0.13990(11) 0.052 Uani 1 1 d . . .
O7 O 0.21797(11) 0.3007(3) 0.18525(12) 0.0643(8) Uani 1 1 d . . .
Zn1 Zn 0.246031(13) 0.07298(3) 0.199063(15) 0.03021(12) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.13220(5) 0.7500 0.03347(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
O4 C1 O3 125.8(3) . .
O4 C1 C2 119.8(3) . .
O3 C1 C2 114.3(3) . .
C7 C2 C3 119.9(2) . .
C7 C2 C1 118.0(3) . .
C3 C2 C1 122.1(2) . .
C4 C3 C2 119.0(3) . .
C4 C3 C19 120.2(3) . 4_545
C2 C3 C19 120.5(2) . 4_545
C3 C4 C5 121.6(3) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C6 C5 C4 118.8(3) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C7 121.3(3) . .
C5 C6 O5 114.3(2) . .
C7 C6 O5 124.3(3) . .
C6 C7 C2 119.4(3) . .
C6 C7 H7 120.3 . .
C2 C7 H7 120.3 . .
C17 C8 O5 115.7(3) . .
C17 C8 C9 121.4(3) . .
O5 C8 C9 122.4(3) . .
C10 C9 C8 119.9(3) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 121.6(3) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C12 C11 C16 119.0(3) . .
C12 C11 C10 122.8(3) . .
C16 C11 C10 118.3(3) . .
C13 C12 C11 121.4(3) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C14 119.4(3) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C15 C14 C13 121.3(3) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C16 120.4(3) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C11 C16 C15 118.4(3) . .
C11 C16 C17 119.5(3) . .
C15 C16 C17 122.1(3) . .
C8 C17 C16 119.2(3) . .
C8 C17 C18 119.8(3) . .
C16 C17 C18 120.9(3) . .
O2 C18 O1 121.5(3) . .
O2 C18 C17 120.2(3) . .
O1 C18 C17 118.3(3) . .
O2 C18 Zn2 63.17(18) . .
O1 C18 Zn2 58.30(17) . .
C17 C18 Zn2 176.6(2) . .
O7 C19 O6 120.9(3) . .
O7 C19 C3 120.2(3) . 4
O6 C19 C3 118.6(3) . 4
O7 C19 Zn1 68.09(18) . .
O6 C19 Zn1 53.43(15) . .
C3 C19 Zn1 164.7(2) 4 .
C21 C20 N2 109.5(3) . .
C21 C20 H20 125.2 . .
N2 C20 H20 125.2 . .
C20 C21 N1 106.6(3) . .
C20 C21 H21 126.7 . .
N1 C21 H21 126.7 . .
N2 C22 N1 111.6(3) . .
N2 C22 H22 124.2 . .
N1 C22 H22 124.2 . .
N1 C23 C24 114.0(3) . .
N1 C23 H23A 108.8 . .
C24 C23 H23A 108.8 . .
N1 C23 H23B 108.8 . .
C24 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C23 C24 C25 109.6(3) . .
C23 C24 H24A 109.7 . .
C25 C24 H24A 109.7 . .
C23 C24 H24B 109.7 . .
C25 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
C29 C25 C24 114.5(3) 6_545 .
C29 C25 H25A 108.6 6_545 .
C24 C25 H25A 108.6 . .
C29 C25 H25B 108.6 6_545 .
C24 C25 H25B 108.6 . .
H25A C25 H25B 107.6 . .
C27 C26 N5 109.8(3) . .
C27 C26 H26 125.1 . .
N5 C26 H26 125.1 . .
C26 C27 N6 106.6(3) . .
C26 C27 H27 126.7 . .
N6 C27 H27 126.7 . .
N5 C28 N6 111.9(3) . .
N5 C28 H28 124.1 . .
N6 C28 H28 124.1 . .
N6 C29 C25 111.9(3) . 6_546
N6 C29 H29A 109.2 . .
C25 C29 H29A 109.2 6_546 .
N6 C29 H29B 109.2 . .
C25 C29 H29B 109.2 6_546 .
H29A C29 H29B 107.9 . .
C31 C30 N3 109.6(3) . .
C31 C30 H30 125.2 . .
N3 C30 H30 125.2 . .
C30 C31 N4 106.7(3) . .
C30 C31 H31 126.6 . .
N4 C31 H31 126.6 . .
N3 C32 N4 111.9(3) . .
N3 C32 H32 124.1 . .
N4 C32 H32 124.1 . .
N4 C33 C34 115.6(4) . .
N4 C33 H33A 108.4 . .
C34 C33 H33A 108.4 . .
N4 C33 H33B 108.4 . .
C34 C33 H33B 108.4 . .
H33A C33 H33B 107.4 . .
C34 C34 C33 122.7(6) 5 .
C34 C34 H34A 106.6 5 .
C33 C34 H34A 106.6 . .
C34 C34 H34B 106.6 5 .
C33 C34 H34B 106.6 . .
H34A C34 H34B 106.6 . .
C22 N1 C21 107.2(3) . .
C22 N1 C23 125.5(3) . .
C21 N1 C23 127.1(3) . .
C22 N2 C20 105.0(2) . .
C22 N2 Zn1 128.60(19) . .
C20 N2 Zn1 125.9(2) . .
C32 N3 C30 105.1(3) . .
C32 N3 Zn1 129.0(2) . .
C30 N3 Zn1 125.7(2) . .
C32 N4 C31 106.7(3) . .
C32 N4 C33 125.1(3) . .
C31 N4 C33 128.1(3) . .
C28 N5 C26 105.1(3) . .
C28 N5 Zn2 125.3(2) . .
C26 N5 Zn2 129.5(2) . .
C28 N6 C27 106.6(3) . .
C28 N6 C29 126.7(3) . .
C27 N6 C29 126.7(3) . .
C18 O1 Zn2 92.8(2) . .
C18 O2 Zn2 88.0(2) . .
C1 O3 Zn1 126.8(2) . .
C6 O5 C8 122.5(2) . .
C19 O6 Zn1 97.39(19) . .
C19 O7 Zn1 83.59(19) . .
O3 Zn1 N2 114.07(9) . .
O3 Zn1 N3 100.27(10) . .
N2 Zn1 N3 108.68(10) . .
O3 Zn1 O6 132.68(10) . .
N2 Zn1 O6 91.07(9) . .
N3 Zn1 O6 108.93(10) . .
O3 Zn1 O7 88.96(9) . .
N2 Zn1 O7 148.20(9) . .
N3 Zn1 O7 86.95(10) . .
O6 Zn1 O7 57.30(8) . .
O3 Zn1 C19 113.26(10) . .
N2 Zn1 C19 120.24(10) . .
N3 Zn1 C19 96.45(10) . .
O6 Zn1 C19 29.18(9) . .
O7 Zn1 C19 28.32(8) . .
N5 Zn2 N5 99.96(15) 2_656 .
N5 Zn2 O1 95.08(10) 2_656 2_656
N5 Zn2 O1 149.39(9) . 2_656
N5 Zn2 O1 149.39(9) 2_656 .
N5 Zn2 O1 95.08(10) . .
O1 Zn2 O1 84.86(14) 2_656 .
N5 Zn2 O2 92.20(9) 2_656 .
N5 Zn2 O2 107.93(10) . .
O1 Zn2 O2 97.89(10) 2_656 .
O1 Zn2 O2 57.68(9) . .
N5 Zn2 O2 107.93(10) 2_656 2_656
N5 Zn2 O2 92.20(9) . 2_656
O1 Zn2 O2 57.68(9) 2_656 2_656
O1 Zn2 O2 97.89(10) . 2_656
O2 Zn2 O2 148.76(15) . 2_656
N5 Zn2 C18 102.98(10) 2_656 2_656
N5 Zn2 C18 120.87(10) . 2_656
O1 Zn2 C18 28.86(9) 2_656 2_656
O1 Zn2 C18 91.66(10) . 2_656
O2 Zn2 C18 124.56(11) . 2_656
O2 Zn2 C18 28.82(9) 2_656 2_656
N5 Zn2 C18 120.87(10) 2_656 .
N5 Zn2 C18 102.98(10) . .
O1 Zn2 C18 91.66(10) 2_656 .
O1 Zn2 C18 28.86(9) . .
O2 Zn2 C18 28.82(9) . .
O2 Zn2 C18 124.56(11) 2_656 .
C18 Zn2 C18 110.00(15) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.222(4) .
C1 O3 1.268(4) .
C1 C2 1.520(4) .
C2 C7 1.392(4) .
C2 C3 1.397(4) .
C3 C4 1.377(4) .
C3 C19 1.501(4) 4_545
C4 C5 1.383(4) .
C4 H4 0.9300 .
C5 C6 1.374(4) .
C5 H5 0.9300 .
C6 C7 1.381(4) .
C6 O5 1.387(3) .
C7 H7 0.9300 .
C8 C17 1.369(4) .
C8 O5 1.391(4) .
C8 C9 1.407(4) .
C9 C10 1.347(4) .
C9 H9 0.9300 .
C10 C11 1.420(4) .
C10 H10 0.9300 .
C11 C12 1.415(4) .
C11 C16 1.418(4) .
C12 C13 1.359(5) .
C12 H12 0.9300 .
C13 C14 1.403(5) .
C13 H13 0.9300 .
C14 C15 1.362(5) .
C14 H14 0.9300 .
C15 C16 1.419(4) .
C15 H15 0.9300 .
C16 C17 1.427(4) .
C17 C18 1.508(4) .
C18 O2 1.235(4) .
C18 O1 1.237(4) .
C18 Zn2 2.559(3) .
C19 O7 1.227(3) .
C19 O6 1.263(4) .
C19 C3 1.501(4) 4
C19 Zn1 2.570(3) .
C20 C21 1.342(4) .
C20 N2 1.377(3) .
C20 H20 0.9300 .
C21 N1 1.364(4) .
C21 H21 0.9300 .
C22 N2 1.323(4) .
C22 N1 1.328(4) .
C22 H22 0.9300 .
C23 N1 1.470(4) .
C23 C24 1.511(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.518(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C29 1.511(5) 6_545
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.338(4) .
C26 N5 1.380(4) .
C26 H26 0.9300 .
C27 N6 1.380(4) .
C27 H27 0.9300 .
C28 N5 1.320(4) .
C28 N6 1.336(4) .
C28 H28 0.9300 .
C29 N6 1.466(4) .
C29 C25 1.511(5) 6_546
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.353(5) .
C30 N3 1.368(4) .
C30 H30 0.9300 .
C31 N4 1.366(5) .
C31 H31 0.9300 .
C32 N3 1.325(4) .
C32 N4 1.336(4) .
C32 H32 0.9300 .
C33 N4 1.468(4) .
C33 C34 1.478(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C34 1.370(9) 5
C34 H34A 0.9700 .
C34 H34B 0.9700 .
N2 Zn1 2.022(2) .
N3 Zn1 2.039(3) .
N5 Zn2 2.036(3) .
O1 Zn2 2.180(3) .
O2 Zn2 2.285(3) .
O3 Zn1 1.941(2) .
O6 Zn1 2.082(2) .
O7 Zn1 2.400(3) .
Zn2 N5 2.036(3) 2_656
Zn2 O1 2.180(3) 2_656
Zn2 O2 2.285(3) 2_656
Zn2 C18 2.559(3) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O4 C1 C2 C7 67.4(4) . . . .
O3 C1 C2 C7 -108.5(3) . . . .
O4 C1 C2 C3 -114.3(3) . . . .
O3 C1 C2 C3 69.8(4) . . . .
C7 C2 C3 C4 2.3(4) . . . .
C1 C2 C3 C4 -176.0(3) . . . .
C7 C2 C3 C19 -171.5(3) . . . 4_545
C1 C2 C3 C19 10.3(4) . . . 4_545
C2 C3 C4 C5 -0.2(5) . . . .
C19 C3 C4 C5 173.6(3) 4_545 . . .
C3 C4 C5 C6 -1.1(5) . . . .
C4 C5 C6 C7 0.4(5) . . . .
C4 C5 C6 O5 -176.2(3) . . . .
C5 C6 C7 C2 1.7(5) . . . .
O5 C6 C7 C2 177.9(3) . . . .
C3 C2 C7 C6 -3.0(4) . . . .
C1 C2 C7 C6 175.3(3) . . . .
C17 C8 C9 C10 3.1(5) . . . .
O5 C8 C9 C10 174.8(3) . . . .
C8 C9 C10 C11 -0.4(5) . . . .
C9 C10 C11 C12 176.4(3) . . . .
C9 C10 C11 C16 -2.4(5) . . . .
C16 C11 C12 C13 -1.0(5) . . . .
C10 C11 C12 C13 -179.8(3) . . . .
C11 C12 C13 C14 -1.5(5) . . . .
C12 C13 C14 C15 1.8(5) . . . .
C13 C14 C15 C16 0.4(5) . . . .
C12 C11 C16 C15 3.2(4) . . . .
C10 C11 C16 C15 -178.0(3) . . . .
C12 C11 C16 C17 -176.2(3) . . . .
C10 C11 C16 C17 2.6(4) . . . .
C14 C15 C16 C11 -2.9(5) . . . .
C14 C15 C16 C17 176.5(3) . . . .
O5 C8 C17 C16 -175.1(2) . . . .
C9 C8 C17 C16 -2.9(4) . . . .
O5 C8 C17 C18 2.7(4) . . . .
C9 C8 C17 C18 174.9(3) . . . .
C11 C16 C17 C8 0.0(4) . . . .
C15 C16 C17 C8 -179.4(3) . . . .
C11 C16 C17 C18 -177.7(3) . . . .
C15 C16 C17 C18 2.9(4) . . . .
C8 C17 C18 O2 77.9(4) . . . .
C16 C17 C18 O2 -104.4(4) . . . .
C8 C17 C18 O1 -103.0(3) . . . .
C16 C17 C18 O1 74.6(4) . . . .
C8 C17 C18 Zn2 -111(4) . . . .
C16 C17 C18 Zn2 66(4) . . . .
N2 C20 C21 N1 0.5(4) . . . .
N1 C23 C24 C25 -179.0(3) . . . .
C23 C24 C25 C29 174.0(3) . . . 6_545
N5 C26 C27 N6 0.0(4) . . . .
N3 C30 C31 N4 -0.4(4) . . . .
N4 C33 C34 C34 -51.8(11) . . . 5
N2 C22 N1 C21 0.5(4) . . . .
N2 C22 N1 C23 176.3(3) . . . .
C20 C21 N1 C22 -0.6(4) . . . .
C20 C21 N1 C23 -176.3(3) . . . .
C24 C23 N1 C22 127.1(3) . . . .
C24 C23 N1 C21 -57.9(5) . . . .
N1 C22 N2 C20 -0.2(4) . . . .
N1 C22 N2 Zn1 -172.3(2) . . . .
C21 C20 N2 C22 -0.2(4) . . . .
C21 C20 N2 Zn1 172.2(2) . . . .
N4 C32 N3 C30 -0.5(3) . . . .
N4 C32 N3 Zn1 -175.2(2) . . . .
C31 C30 N3 C32 0.6(4) . . . .
C31 C30 N3 Zn1 175.5(2) . . . .
N3 C32 N4 C31 0.2(4) . . . .
N3 C32 N4 C33 175.3(3) . . . .
C30 C31 N4 C32 0.1(4) . . . .
C30 C31 N4 C33 -174.8(3) . . . .
C34 C33 N4 C32 131.2(4) . . . .
C34 C33 N4 C31 -54.7(6) . . . .
N6 C28 N5 C26 0.2(4) . . . .
N6 C28 N5 Zn2 -177.8(2) . . . .
C27 C26 N5 C28 -0.1(4) . . . .
C27 C26 N5 Zn2 177.7(2) . . . .
N5 C28 N6 C27 -0.2(4) . . . .
N5 C28 N6 C29 -177.4(3) . . . .
C26 C27 N6 C28 0.1(4) . . . .
C26 C27 N6 C29 177.3(3) . . . .
C25 C29 N6 C28 114.0(4) 6_546 . . .
C25 C29 N6 C27 -62.7(4) 6_546 . . .
O2 C18 O1 Zn2 -0.4(3) . . . .
C17 C18 O1 Zn2 -179.4(2) . . . .
O1 C18 O2 Zn2 0.4(3) . . . .
C17 C18 O2 Zn2 179.4(3) . . . .
O4 C1 O3 Zn1 23.4(5) . . . .
C2 C1 O3 Zn1 -161.0(2) . . . .
C5 C6 O5 C8 -162.8(3) . . . .
C7 C6 O5 C8 20.7(4) . . . .
C17 C8 O5 C6 -143.8(3) . . . .
C9 C8 O5 C6 44.1(4) . . . .
O7 C19 O6 Zn1 9.8(3) . . . .
C3 C19 O6 Zn1 -164.5(2) 4 . . .
O6 C19 O7 Zn1 -8.5(3) . . . .
C3 C19 O7 Zn1 165.7(3) 4 . . .
C1 O3 Zn1 N2 29.6(3) . . . .
C1 O3 Zn1 N3 145.5(3) . . . .
C1 O3 Zn1 O6 -86.5(3) . . . .
C1 O3 Zn1 O7 -127.8(3) . . . .
C1 O3 Zn1 C19 -112.8(3) . . . .
C22 N2 Zn1 O3 23.6(3) . . . .
C20 N2 Zn1 O3 -146.9(2) . . . .
C22 N2 Zn1 N3 -87.3(3) . . . .
C20 N2 Zn1 N3 102.2(3) . . . .
C22 N2 Zn1 O6 162.3(3) . . . .
C20 N2 Zn1 O6 -8.2(3) . . . .
C22 N2 Zn1 O7 156.7(2) . . . .
C20 N2 Zn1 O7 -13.8(4) . . . .
C22 N2 Zn1 C19 163.2(3) . . . .
C20 N2 Zn1 C19 -7.3(3) . . . .
C32 N3 Zn1 O3 97.9(3) . . . .
C30 N3 Zn1 O3 -75.8(3) . . . .
C32 N3 Zn1 N2 -142.2(2) . . . .
C30 N3 Zn1 N2 44.1(3) . . . .
C32 N3 Zn1 O6 -44.3(3) . . . .
C30 N3 Zn1 O6 142.0(2) . . . .
C32 N3 Zn1 O7 9.5(3) . . . .
C30 N3 Zn1 O7 -164.2(3) . . . .
C32 N3 Zn1 C19 -17.2(3) . . . .
C30 N3 Zn1 C19 169.1(2) . . . .
C19 O6 Zn1 O3 -56.7(2) . . . .
C19 O6 Zn1 N2 178.4(2) . . . .
C19 O6 Zn1 N3 68.2(2) . . . .
C19 O6 Zn1 O7 -5.08(17) . . . .
C19 O7 Zn1 O3 150.0(2) . . . .
C19 O7 Zn1 N2 11.9(3) . . . .
C19 O7 Zn1 N3 -109.6(2) . . . .
C19 O7 Zn1 O6 5.22(18) . . . .
O7 C19 Zn1 O3 -32.9(2) . . . .
O6 C19 Zn1 O3 138.03(19) . . . .
C3 C19 Zn1 O3 -158.8(8) 4 . . .
O7 C19 Zn1 N2 -172.79(19) . . . .
O6 C19 Zn1 N2 -1.8(2) . . . .
C3 C19 Zn1 N2 61.3(8) 4 . . .
O7 C19 Zn1 N3 71.2(2) . . . .
O6 C19 Zn1 N3 -117.85(19) . . . .
C3 C19 Zn1 N3 -54.7(8) 4 . . .
O7 C19 Zn1 O6 -171.0(3) . . . .
C3 C19 Zn1 O6 63.1(8) 4 . . .
O6 C19 Zn1 O7 171.0(3) . . . .
C3 C19 Zn1 O7 -125.9(9) 4 . . .
C28 N5 Zn2 N5 -54.2(2) . . . 2_656
C26 N5 Zn2 N5 128.4(3) . . . 2_656
C28 N5 Zn2 O1 -172.5(2) . . . 2_656
C26 N5 Zn2 O1 10.1(4) . . . 2_656
C28 N5 Zn2 O1 99.0(3) . . . .
C26 N5 Zn2 O1 -78.4(3) . . . .
C28 N5 Zn2 O2 41.4(3) . . . .
C26 N5 Zn2 O2 -136.0(3) . . . .
C28 N5 Zn2 O2 -162.9(3) . . . 2_656
C26 N5 Zn2 O2 19.7(3) . . . 2_656
C28 N5 Zn2 C18 -166.0(2) . . . 2_656
C26 N5 Zn2 C18 16.6(3) . . . 2_656
C28 N5 Zn2 C18 70.9(3) . . . .
C26 N5 Zn2 C18 -106.5(3) . . . .
C18 O1 Zn2 N5 11.6(3) . . . 2_656
C18 O1 Zn2 N5 -107.80(19) . . . .
C18 O1 Zn2 O1 102.9(2) . . . 2_656
C18 O1 Zn2 O2 0.22(18) . . . .
C18 O1 Zn2 O2 159.26(19) . . . 2_656
C18 O1 Zn2 C18 131.00(19) . . . 2_656
C18 O2 Zn2 N5 -174.4(2) . . . 2_656
C18 O2 Zn2 N5 84.4(2) . . . .
C18 O2 Zn2 O1 -79.0(2) . . . 2_656
C18 O2 Zn2 O1 -0.22(18) . . . .
C18 O2 Zn2 O2 -43.33(19) . . . 2_656
C18 O2 Zn2 C18 -67.0(3) . . . 2_656
O2 C18 Zn2 N5 6.5(2) . . . 2_656
O1 C18 Zn2 N5 -173.13(18) . . . 2_656
C17 C18 Zn2 N5 -165(4) . . . 2_656
O2 C18 Zn2 N5 -103.7(2) . . . .
O1 C18 Zn2 N5 76.7(2) . . . .
C17 C18 Zn2 N5 85(4) . . . .
O2 C18 Zn2 O1 103.4(2) . . . 2_656
O1 C18 Zn2 O1 -76.2(2) . . . 2_656
C17 C18 Zn2 O1 -68(4) . . . 2_656
O2 C18 Zn2 O1 179.6(3) . . . .
C17 C18 Zn2 O1 9(4) . . . .
O1 C18 Zn2 O2 -179.6(3) . . . .
C17 C18 Zn2 O2 -171(4) . . . .
O2 C18 Zn2 O2 154.40(17) . . . 2_656
O1 C18 Zn2 O2 -25.2(2) . . . 2_656
C17 C18 Zn2 O2 -17(4) . . . 2_656
O2 C18 Zn2 C18 126.2(2) . . . 2_656
O1 C18 Zn2 C18 -53.40(17) . . . 2_656
C17 C18 Zn2 C18 -45(4) . . . 2_656
