#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/49/7214977.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_7214977
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Zhang, Ming-Dao'
'Li, Yi-Zhi'
'Zheng, He-Gen'
_publ_section_title
;
 Construction of a series of metal--organic frameworks with a neutral
 tetradentate ligand and rigid carboxylate co-ligands
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8274
_journal_paper_doi               10.1039/c2ce26236c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C48 H36 N4 O12 Zn2'
_chemical_formula_sum            'C48 H36 N4 O12 Zn2'
_chemical_formula_weight         991.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.9830(15)
_cell_angle_beta                 101.4790(15)
_cell_angle_gamma                105.6240(15)
_cell_formula_units_Z            2
_cell_length_a                   10.239(10)
_cell_length_b                   14.746(6)
_cell_length_c                   16.5153(16)
_cell_measurement_reflns_used    2197
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.257
_cell_measurement_theta_min      2.391
_cell_volume                     2333(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_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  0.1087
_diffrn_reflns_av_sigmaI/netI    0.1779
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12665
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.7948
_exptl_absorpt_correction_T_min  0.7493
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.920
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8085
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2239
_reflns_number_gt                3639
_reflns_number_total             8085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26236c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     ' -P1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N4 N 0.8890(8) 0.2767(6) 0.3852(4) 0.053(2) Uani 1 1 d .
N2 N 0.1035(7) 0.8192(5) 0.4584(4) 0.0460(18) Uani 1 1 d D
C1 C 0.0380(11) 0.2765(7) 0.1679(6) 0.059(3) Uani 1 1 d .
H1 H -0.0131 0.2252 0.1891 0.071 Uiso 1 1 calc R
C2 C 0.1703(11) 0.3218(7) 0.2105(6) 0.059(3) Uani 1 1 d .
H2 H 0.2067 0.3004 0.2591 0.070 Uiso 1 1 calc R
C3 C 0.2507(9) 0.3979(7) 0.1836(5) 0.050(2) Uani 1 1 d .
C4 C 0.1862(10) 0.4249(7) 0.1124(6) 0.060(3) Uani 1 1 d .
H4 H 0.2361 0.4763 0.0908 0.072 Uiso 1 1 calc R
C5 C 0.0523(10) 0.3797(8) 0.0719(6) 0.066(3) Uani 1 1 d .
H5 H 0.0114 0.4033 0.0258 0.079 Uiso 1 1 calc R
C6 C 0.3948(9) 0.4472(7) 0.2245(6) 0.050(2) Uani 1 1 d .
C7 C 0.4844(9) 0.3972(7) 0.2566(5) 0.049(2) Uani 1 1 d .
H7 H 0.4508 0.3317 0.2541 0.059 Uiso 1 1 calc R
C8 C 0.6233(10) 0.4420(7) 0.2924(5) 0.047(2) Uani 1 1 d .
C9 C 0.6734(9) 0.5380(7) 0.2981(5) 0.047(2) Uani 1 1 d .
H9 H 0.7667 0.5682 0.3223 0.056 Uiso 1 1 calc R
C10 C 0.5864(10) 0.5903(6) 0.2682(5) 0.046(2) Uani 1 1 d .
C11 C 0.4465(9) 0.5465(7) 0.2309(5) 0.052(2) Uani 1 1 d .
H11 H 0.3883 0.5825 0.2106 0.063 Uiso 1 1 calc R
C12 C 0.7173(9) 0.3841(6) 0.3257(5) 0.042(2) Uani 1 1 d .
C13 C 0.6645(10) 0.2977(7) 0.3511(6) 0.054(2) Uani 1 1 d .
H13 H 0.5695 0.2743 0.3480 0.065 Uiso 1 1 calc R
C14 C 0.7529(11) 0.2459(7) 0.3813(6) 0.062(3) Uani 1 1 d .
H14 H 0.7167 0.1880 0.3994 0.074 Uiso 1 1 calc R
C15 C 0.9422(10) 0.3585(7) 0.3631(6) 0.059(3) Uani 1 1 d .
H15 H 1.0378 0.3804 0.3679 0.071 Uiso 1 1 calc R
C16 C 0.8605(10) 0.4127(7) 0.3331(6) 0.061(3) Uani 1 1 d .
H16 H 0.9015 0.4708 0.3169 0.073 Uiso 1 1 calc R
C17 C 0.5668(8) 0.7497(6) 0.2676(5) 0.043(2) Uani 1 1 d .
C18 C 0.6025(9) 0.8217(6) 0.2196(5) 0.049(2) Uani 1 1 d .
H18 H 0.6659 0.8201 0.1867 0.059 Uiso 1 1 calc R
C19 C 0.5434(8) 0.8970(6) 0.2205(5) 0.040(2) Uani 1 1 d .
C20 C 0.4447(9) 0.8949(6) 0.2681(5) 0.046(2) Uani 1 1 d .
H20 H 0.4051 0.9447 0.2699 0.055 Uiso 1 1 calc R
C21 C 0.4044(9) 0.8198(7) 0.3128(5) 0.047(2) Uani 1 1 d .
C22 C 0.4678(9) 0.7458(6) 0.3126(5) 0.044(2) Uani 1 1 d .
H22 H 0.4426 0.6954 0.3427 0.053 Uiso 1 1 calc R
C23 C 0.2956(9) 0.8180(7) 0.3636(5) 0.047(2) Uani 1 1 d .
C24 C 0.2885(9) 0.8987(7) 0.4039(6) 0.052(2) Uani 1 1 d .
H24 H 0.3498 0.9567 0.3999 0.062 Uiso 1 1 calc R
C25 C 0.1915(10) 0.8955(7) 0.4507(6) 0.050(2) Uani 1 1 d .
H25 H 0.1899 0.9522 0.4784 0.060 Uiso 1 1 calc R
C26 C 0.1028(9) 0.7357(6) 0.4156(5) 0.048(2) Uani 1 1 d .
H26 H 0.0377 0.6793 0.4194 0.057 Uiso 1 1 calc R
C27 C 0.1976(9) 0.7348(6) 0.3673(5) 0.046(2) Uani 1 1 d .
H27 H 0.1954 0.6784 0.3374 0.055 Uiso 1 1 calc R
C28 C 0.5889(9) 0.9762(6) 0.1749(5) 0.046(2) Uani 1 1 d .
C29 C 0.6325(13) 0.9645(8) 0.1022(7) 0.084(4) Uani 1 1 d .
H29 H 0.6212 0.9035 0.0773 0.101 Uiso 1 1 calc R
C30 C 0.6915(12) 1.0400(8) 0.0662(7) 0.079(4) Uani 1 1 d .
H30 H 0.7282 1.0291 0.0205 0.095 Uiso 1 1 calc R
C31 C 0.6456(11) 1.1407(7) 0.1577(6) 0.066(3) Uani 1 1 d .
H31 H 0.6438 1.2013 0.1762 0.079 Uiso 1 1 calc R
C32 C 0.5920(12) 1.0683(7) 0.1993(6) 0.068(3) Uani 1 1 d .
H32 H 0.5568 1.0812 0.2452 0.081 Uiso 1 1 calc R
C33 C -0.1199(10) 0.2025(8) -0.1116(5) 0.057(3) Uani 1 1 d .
C34 C -0.0756(10) 0.1355(7) -0.1664(5) 0.051(2) Uani 1 1 d .
C35 C 0.0101(10) 0.1703(7) -0.2183(5) 0.054(2) Uani 1 1 d .
H35 H 0.0477 0.2353 -0.2172 0.064 Uiso 1 1 calc R
C36 C 0.0399(9) 0.1047(8) -0.2737(5) 0.056(3) Uani 1 1 d .
H36 H 0.0955 0.1276 -0.3103 0.068 Uiso 1 1 calc R
C37 C -0.0102(9) 0.0096(7) -0.2750(5) 0.045(2) Uani 1 1 d .
C38 C -0.0913(11) -0.0234(7) -0.2207(6) 0.062(3) Uani 1 1 d .
H38 H -0.1249 -0.0886 -0.2205 0.074 Uiso 1 1 calc R
C39 C -0.1248(11) 0.0383(8) -0.1658(6) 0.068(3) Uani 1 1 d .
H39 H -0.1796 0.0144 -0.1291 0.082 Uiso 1 1 calc R
C40 C 0.0179(11) -0.0572(8) -0.3366(5) 0.053(3) Uani 1 1 d .
C45 C -0.3597(10) -0.4906(7) -0.4909(6) 0.055(2) Uani 1 1 d .
H45 H -0.2656 -0.4855 -0.4845 0.065 Uiso 1 1 calc R
C46 C -0.4043(9) -0.4110(6) -0.4997(5) 0.044(2) Uani 1 1 d .
C47 C -0.3080(10) -0.3173(7) -0.4988(6) 0.052(2) Uani 1 1 d .
C48 C -0.5460(11) -0.4214(7) -0.5086(6) 0.058(3) Uani 1 1 d .
H48 H -0.5782 -0.3685 -0.5143 0.069 Uiso 1 1 calc R
N1 N -0.0220(8) 0.3016(5) 0.0975(5) 0.0501(19) Uani 1 1 d .
N3 N 0.6997(8) 1.1306(6) 0.0933(4) 0.054(2) Uani 1 1 d .
O1 O 0.1092(7) -0.0289(5) -0.3769(4) 0.0681(19) Uani 1 1 d .
O2 O -0.0592(8) -0.1413(5) -0.3472(4) 0.0628(19) Uani 1 1 d .
O3 O -0.0843(8) 0.2878(5) -0.1116(4) 0.076(2) Uani 1 1 d .
O4 O -0.1921(7) 0.1589(5) -0.0603(4) 0.0631(18) Uani 1 1 d .
O5 O -0.3565(7) -0.2500(5) -0.5079(5) 0.078(2) Uani 1 1 d .
O6 O -0.1801(7) -0.3117(4) -0.4881(4) 0.0555(16) Uani 1 1 d .
O9 O 0.6457(6) 0.6865(5) 0.2712(4) 0.0612(18) Uani 1 1 d .
O1W O -0.1433(7) -0.1082(5) -0.5211(4) 0.069(2) Uani 1 1 d .
H1W2 H -0.2197 -0.1069 -0.4960 0.104 Uiso 1 1 d R
H1W5 H -0.1020 -0.0846 -0.5657 0.104 Uiso 1 1 d R
Zn1 Zn -0.21739(11) 0.23801(8) 0.03032(6) 0.0475(3) Uani 1 1 d .
Zn2 Zn -0.02256(11) -0.19408(7) -0.45408(6) 0.0462(3) Uani 1 1 d .
O3W O 0.9843(11) 0.5652(7) 0.2084(6) 0.139(4) Uani 1 1 d .
H3W2 H 1.0099 0.6274 0.1916 0.209 Uiso 1 1 d R
H3W3 H 0.9629 0.5181 0.1608 0.209 Uiso 1 1 d R
O2W O 0.3791(10) 0.1380(7) 0.3674(7) 0.138(4) Uani 1 1 d .
H2W1 H 0.2799 0.1105 0.3532 0.207 Uiso 1 1 d R
H2W2 H 0.4108 0.1518 0.4269 0.207 Uiso 1 1 d R
O7 O -0.3564(8) 0.3022(6) -0.0002(5) 0.092 Uani 1 1 d .
C50 C -0.4228(17) 0.4372(10) 0.0218(9) 0.090(5) Uani 1 1 d .
O8 O -0.2398(8) 0.3963(6) 0.1127(5) 0.090 Uani 1 1 d .
C49 C -0.3326(16) 0.3727(10) 0.0428(7) 0.102(5) Uani 1 1 d .
C51 C -0.5367(16) 0.4101(10) -0.0416(8) 0.098(4) Uani 1 1 d .
H51 H -0.5623 0.3497 -0.0714 0.117 Uiso 1 1 calc R
C52 C -0.3811(15) 0.5262(13) 0.0638(9) 0.120(6) Uani 1 1 d .
H52 H -0.3008 0.5457 0.1062 0.144 Uiso 1 1 calc R
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
C15 N4 C14 120.1(8) . .
C15 N4 Zn2 122.1(6) . 2_655
C14 N4 Zn2 116.7(6) . 2_655
C25 N2 C26 118.4(7) . .
C25 N2 Zn2 125.0(6) . 1_566
C26 N2 Zn2 115.9(6) . 1_566
N1 C1 C2 123.3(9) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 121.6(9) . .
C1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
C2 C3 C4 114.5(9) . .
C2 C3 C6 124.3(9) . .
C4 C3 C6 121.2(9) . .
C5 C4 C3 122.9(9) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
N1 C5 C4 121.1(9) . .
N1 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C11 118.3(9) . .
C7 C6 C3 120.6(9) . .
C11 C6 C3 121.1(8) . .
C6 C7 C8 121.7(9) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C9 C8 C7 119.9(8) . .
C9 C8 C12 120.4(9) . .
C7 C8 C12 119.7(8) . .
C8 C9 C10 120.0(9) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 O9 117.0(8) . .
C9 C10 C11 121.0(9) . .
O9 C10 C11 121.8(8) . .
C10 C11 C6 119.0(8) . .
C10 C11 H11 120.5 . .
C6 C11 H11 120.5 . .
C13 C12 C16 115.6(8) . .
C13 C12 C8 120.8(8) . .
C16 C12 C8 123.6(8) . .
C14 C13 C12 119.7(9) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
N4 C14 C13 121.6(9) . .
N4 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
N4 C15 C16 120.9(9) . .
N4 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C15 C16 C12 122.1(9) . .
C15 C16 H16 119.0 . .
C12 C16 H16 119.0 . .
C22 C17 C18 122.0(7) . .
C22 C17 O9 122.7(7) . .
C18 C17 O9 115.1(7) . .
C17 C18 C19 120.2(8) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 118.2(8) . .
C20 C19 C28 121.7(7) . .
C18 C19 C28 120.1(8) . .
C21 C20 C19 121.1(8) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C22 119.6(8) . .
C20 C21 C23 120.5(8) . .
C22 C21 C23 119.8(8) . .
C17 C22 C21 118.7(8) . .
C17 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C24 C23 C27 117.7(8) . .
C24 C23 C21 121.0(9) . .
C27 C23 C21 121.2(8) . .
C23 C24 C25 120.2(9) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
N2 C25 C24 123.5(8) . .
N2 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
N2 C26 C27 120.5(8) . .
N2 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C23 C27 C26 119.5(8) . .
C23 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C29 C28 C32 114.1(8) . .
C29 C28 C19 121.9(8) . .
C32 C28 C19 124.0(8) . .
C30 C29 C28 121.4(10) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
N3 C30 C29 123.3(9) . .
N3 C30 H30 118.4 . .
C29 C30 H30 118.4 . .
N3 C31 C32 124.2(9) . .
N3 C31 H31 117.9 . .
C32 C31 H31 117.9 . .
C31 C32 C28 121.3(9) . .
C31 C32 H32 119.3 . .
C28 C32 H32 119.3 . .
O3 C33 O4 124.2(9) . .
O3 C33 C34 122.7(9) . .
O4 C33 C34 112.9(9) . .
C35 C34 C39 119.9(8) . .
C35 C34 C33 120.3(9) . .
C39 C34 C33 119.8(8) . .
C34 C35 C36 118.5(9) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C37 C36 C35 122.0(8) . .
C37 C36 H36 119.0 . .
C35 C36 H36 119.0 . .
C36 C37 C38 118.6(8) . .
C36 C37 C40 120.5(9) . .
C38 C37 C40 120.9(9) . .
C37 C38 C39 121.5(9) . .
C37 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C34 C39 C38 119.4(9) . .
C34 C39 H39 120.3 . .
C38 C39 H39 120.3 . .
O1 C40 O2 123.2(9) . .
O1 C40 C37 121.1(10) . .
O2 C40 C37 115.7(9) . .
C46 C45 C48 120.7(9) . 2_444
C46 C45 H45 119.7 . .
C48 C45 H45 119.7 2_444 .
C45 C46 C48 117.9(8) . .
C45 C46 C47 122.2(9) . .
C48 C46 C47 119.9(8) . .
O5 C47 O6 124.9(10) . .
O5 C47 C46 118.1(9) . .
O6 C47 C46 117.0(8) . .
C45 C48 C46 121.4(8) 2_444 .
C45 C48 H48 119.3 2_444 .
C46 C48 H48 119.3 . .
C1 N1 C5 116.4(9) . .
C1 N1 Zn1 125.9(7) . .
C5 N1 Zn1 117.6(6) . .
C31 N3 C30 115.1(8) . .
C31 N3 Zn1 125.1(6) . 1_665
C30 N3 Zn1 119.7(6) . 1_665
C40 O2 Zn2 101.7(6) . .
C33 O4 Zn1 116.9(6) . .
C47 O6 Zn2 126.1(6) . .
C10 O9 C17 121.7(7) . .
Zn2 O1W H1W2 109.3 . .
Zn2 O1W H1W5 109.6 . .
H1W2 O1W H1W5 141.1 . .
O7 Zn1 O4 115.1(3) . .
O7 Zn1 N1 124.5(4) . .
O4 Zn1 N1 104.0(3) . .
O7 Zn1 N3 106.6(3) . 1_445
O4 Zn1 N3 96.8(3) . 1_445
N1 Zn1 N3 106.0(3) . 1_445
O6 Zn2 O2 101.6(3) . .
O6 Zn2 N2 109.7(3) . 1_544
O2 Zn2 N2 148.7(3) . 1_544
O6 Zn2 O1W 92.4(3) . .
O2 Zn2 O1W 88.2(2) . .
N2 Zn2 O1W 90.6(2) 1_544 .
O6 Zn2 N4 90.2(3) . 2_655
O2 Zn2 N4 92.2(2) . 2_655
N2 Zn2 N4 87.6(2) 1_544 2_655
O1W Zn2 N4 177.2(3) . 2_655
H3W2 O3W H3W3 109.5 . .
H2W1 O2W H2W2 109.5 . .
C49 O7 Zn1 112.0(9) . .
C51 C50 C52 120.4(12) . .
C51 C50 C49 120.9(13) . .
C52 C50 C49 118.5(15) . .
O7 C49 O8 123.7(11) . .
O7 C49 C50 118.8(13) . .
O8 C49 C50 117.2(11) . .
C50 C51 C52 120.6(13) . 2_465
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 2_465 .
C50 C52 C51 119.0(14) . 2_465
C50 C52 H52 120.5 . .
C51 C52 H52 120.5 2_465 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4 C15 1.293(11) .
N4 C14 1.331(11) .
N4 Zn2 2.263(7) 2_655
N2 C25 1.270(10) .
N2 C26 1.374(11) .
N2 Zn2 2.107(6) 1_566
C1 N1 1.329(11) .
C1 C2 1.357(13) .
C1 H1 0.9300 .
C2 C3 1.360(12) .
C2 H2 0.9300 .
C3 C4 1.370(12) .
C3 C6 1.455(13) .
C4 C5 1.361(13) .
C4 H4 0.9300 .
C5 N1 1.345(12) .
C5 H5 0.9300 .
C6 C7 1.374(11) .
C6 C11 1.406(12) .
C7 C8 1.383(12) .
C7 H7 0.9300 .
C8 C9 1.359(12) .
C8 C12 1.501(11) .
C9 C10 1.371(11) .
C9 H9 0.9300 .
C10 O9 1.377(10) .
C10 C11 1.394(12) .
C11 H11 0.9300 .
C12 C13 1.374(11) .
C12 C16 1.390(12) .
C13 C14 1.378(12) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.354(12) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.363(10) .
C17 C18 1.383(11) .
C17 O9 1.385(9) .
C18 C19 1.400(11) .
C18 H18 0.9300 .
C19 C20 1.394(11) .
C19 C28 1.455(11) .
C20 C21 1.391(11) .
C20 H20 0.9300 .
C21 C22 1.412(11) .
C21 C23 1.518(11) .
C22 H22 0.9300 .
C23 C24 1.350(12) .
C23 C27 1.373(12) .
C24 C25 1.368(11) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.376(11) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.377(12) .
C28 C32 1.381(12) .
C29 C30 1.353(13) .
C29 H29 0.9300 .
C30 N3 1.354(12) .
C30 H30 0.9300 .
C31 N3 1.311(10) .
C31 C32 1.360(13) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O3 1.212(11) .
C33 O4 1.321(11) .
C33 C34 1.510(13) .
C34 C35 1.373(11) .
C34 C39 1.388(13) .
C35 C36 1.419(12) .
C35 H35 0.9300 .
C36 C37 1.353(13) .
C36 H36 0.9300 .
C37 C38 1.366(12) .
C37 C40 1.490(12) .
C38 C39 1.395(13) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O1 1.252(11) .
C40 O2 1.257(11) .
C45 C46 1.375(12) .
C45 C48 1.391(12) 2_444
C45 H45 0.9300 .
C46 C48 1.394(12) .
C46 C47 1.463(13) .
C47 O5 1.229(10) .
C47 O6 1.265(10) .
C48 C45 1.391(12) 2_444
C48 H48 0.9300 .
N1 Zn1 2.018(8) .
N3 Zn1 2.041(8) 1_665
O2 Zn2 2.022(6) .
O4 Zn1 1.935(6) .
O6 Zn2 1.981(7) .
O1W Zn2 2.202(6) .
O1W H1W2 0.9600 .
O1W H1W5 0.9600 .
Zn1 O7 1.919(6) .
Zn1 N3 2.041(8) 1_445
Zn2 N2 2.107(6) 1_544
Zn2 N4 2.263(7) 2_655
O3W H3W2 0.9600 .
O3W H3W3 0.9600 .
O2W H2W1 0.9600 .
O2W H2W2 0.9600 .
O7 C49 1.157(13) .
C50 C51 1.350(18) .
C50 C52 1.356(19) .
C50 C49 1.505(16) .
O8 C49 1.298(14) .
C51 C52 1.442(15) 2_465
C51 H51 0.9300 .
C52 C51 1.442(15) 2_465
C52 H52 0.9300 .
