#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/49/7214976.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_7214976
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         'C44 H29 N4 O7 Zn'
_chemical_formula_sum            'C44 H29 N4 O7 Zn'
_chemical_formula_weight         791.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.039(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.833(5)
_cell_length_b                   13.696(3)
_cell_length_c                   30.322(8)
_cell_measurement_reflns_used    2877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.990
_cell_measurement_theta_min      2.257
_cell_volume                     7478(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1217
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            20536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.8584
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     957
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0494
_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)+(0.0278P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                3941
_reflns_number_total             6541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26236c.txt
_cod_data_source_block           ql1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_H-M      ' C 2/c '
_cod_database_code               7214976
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
C1 C 0.1767(2) 1.0060(2) 0.34242(12) 0.0448(9) Uani 1 1 d U
H1 H 0.1969 1.0367 0.3707 0.054 Uiso 1 1 calc R
C2 C 0.1421(2) 1.0635(2) 0.30462(12) 0.0446(9) Uani 1 1 d U
H2 H 0.1393 1.1308 0.3081 0.053 Uiso 1 1 calc R
C3 C 0.1120(2) 1.0213(2) 0.26187(12) 0.0403(8) Uani 1 1 d U
C4 C 0.1164(2) 0.9201(2) 0.26029(12) 0.0516(10) Uani 1 1 d U
H4 H 0.0958 0.8877 0.2325 0.062 Uiso 1 1 calc R
C5 C 0.1509(2) 0.8673(3) 0.29935(13) 0.0530(10) Uani 1 1 d U
H5 H 0.1524 0.7996 0.2971 0.064 Uiso 1 1 calc R
C6 C 0.07947(19) 1.0816(2) 0.21999(11) 0.0381(8) Uani 1 1 d U
C7 C 0.1011(2) 1.1781(2) 0.21810(13) 0.0474(9) Uani 1 1 d U
H7 H 0.1358 1.2053 0.2436 0.057 Uiso 1 1 calc R
C8 C 0.0720(2) 1.2350(2) 0.17889(13) 0.0472(9) Uani 1 1 d U
C9 C 0.0220(2) 1.1936(2) 0.14068(12) 0.0426(9) Uani 1 1 d U
H9 H 0.0016 1.2308 0.1144 0.051 Uiso 1 1 calc R
C10 C 0.00251(19) 1.0971(2) 0.14180(11) 0.0394(8) Uani 1 1 d U
C11 C 0.02886(19) 1.0408(2) 0.18104(11) 0.0381(8) Uani 1 1 d U
H11 H 0.0131 0.9766 0.1815 0.046 Uiso 1 1 calc R
C12 C 0.0941(2) 1.3394(3) 0.17798(14) 0.0575(10) Uani 1 1 d U
C13 C 0.1612(3) 1.3735(3) 0.20495(16) 0.0752(12) Uani 1 1 d U
H13 H 0.1957 1.3303 0.2231 0.090 Uiso 1 1 calc R
C14 C 0.1776(3) 1.4715(4) 0.2052(2) 0.0992(16) Uani 1 1 d U
H14 H 0.2215 1.4937 0.2259 0.119 Uiso 1 1 calc R
C15 C 0.0716(4) 1.5035(4) 0.1515(2) 0.1075(17) Uani 1 1 d U
H15 H 0.0403 1.5480 0.1319 0.129 Uiso 1 1 calc R
C16 C 0.0476(3) 1.4058(3) 0.15073(16) 0.0866(14) Uani 1 1 d U
H16 H 0.0010 1.3871 0.1320 0.104 Uiso 1 1 calc R
C17 C -0.0577(2) 1.0870(2) 0.06025(11) 0.0410(9) Uani 1 1 d U
C18 C -0.0008(2) 1.1060(2) 0.04281(11) 0.0421(9) Uani 1 1 d U
H18 H 0.0477 1.0959 0.0611 0.050 Uiso 1 1 calc R
C19 C -0.0139(2) 1.1408(2) -0.00237(12) 0.0391(8) Uani 1 1 d U
C20 C -0.0882(2) 1.1557(2) -0.02802(12) 0.0424(9) Uani 1 1 d U
H20 H -0.0987 1.1819 -0.0575 0.051 Uiso 1 1 calc R
C21 C -0.1457(2) 1.1325(2) -0.01072(12) 0.0432(9) Uani 1 1 d U
C22 C -0.1308(2) 1.0964(2) 0.03456(12) 0.0427(9) Uani 1 1 d U
H22 H -0.1691 1.0795 0.0467 0.051 Uiso 1 1 calc R
C23 C 0.0473(2) 1.1577(2) -0.02257(12) 0.0387(8) Uani 1 1 d U
C24 C 0.1224(2) 1.1484(2) 0.00142(13) 0.0488(9) Uani 1 1 d U
H24 H 0.1362 1.1362 0.0330 0.059 Uiso 1 1 calc R
C25 C 0.1757(2) 1.1568(2) -0.02027(13) 0.0479(10) Uani 1 1 d U
H25 H 0.2251 1.1496 -0.0028 0.058 Uiso 1 1 calc R
C26 C 0.0897(2) 1.1885(3) -0.08852(13) 0.0561(10) Uani 1 1 d U
H26 H 0.0777 1.2042 -0.1197 0.067 Uiso 1 1 calc R
C27 C 0.0333(2) 1.1807(3) -0.06896(13) 0.0547(10) Uani 1 1 d U
H27 H -0.0153 1.1909 -0.0870 0.066 Uiso 1 1 calc R
C28 C -0.2244(2) 1.1465(3) -0.03886(12) 0.0464(9) Uani 1 1 d U
C29 C -0.2472(2) 1.2274(3) -0.06660(12) 0.0540(10) Uani 1 1 d U
H29 H -0.2135 1.2759 -0.0683 0.065 Uiso 1 1 calc R
C30 C -0.3209(3) 1.2347(3) -0.09173(14) 0.0615(11) Uani 1 1 d U
H30 H -0.3354 1.2898 -0.1101 0.074 Uiso 1 1 calc R
C31 C -0.3501(3) 1.0920(3) -0.06543(15) 0.0750(13) Uani 1 1 d U
H31 H -0.3851 1.0444 -0.0648 0.090 Uiso 1 1 calc R
C32 C -0.2780(2) 1.0773(3) -0.03888(14) 0.0621(11) Uani 1 1 d U
H32 H -0.2654 1.0212 -0.0210 0.075 Uiso 1 1 calc R
C33 C 0.3482(2) 0.9582(3) 0.44676(12) 0.0469(10) Uani 1 1 d U
C34 C 0.4266(2) 0.9800(2) 0.47343(12) 0.0415(9) Uani 1 1 d U
C35 C 0.4787(2) 0.9068(2) 0.48749(14) 0.0593(12) Uani 1 1 d U
H35 H 0.4649 0.8427 0.4792 0.071 Uiso 1 1 calc R
C36 C 0.4498(2) 1.0738(3) 0.48665(14) 0.0638(13) Uani 1 1 d U
H36 H 0.4163 1.1250 0.4778 0.077 Uiso 1 1 calc R
C37 C 0.2116(2) 0.6410(2) 0.36037(13) 0.0467(10) Uani 1 1 d U
C38 C 0.2387(2) 0.5430(2) 0.34976(12) 0.0414(9) Uani 1 1 d U
C39 C 0.1889(2) 0.4699(3) 0.33082(13) 0.0539(10) Uani 1 1 d U
H39 H 0.1381 0.4817 0.3234 0.065 Uiso 1 1 calc R
C40 C 0.2146(2) 0.3786(3) 0.32275(14) 0.0598(11) Uani 1 1 d U
H40 H 0.1807 0.3296 0.3098 0.072 Uiso 1 1 calc R
C41 C 0.2891(2) 0.3595(2) 0.33358(13) 0.0494(10) Uani 1 1 d U
C42 C 0.3385(2) 0.4321(2) 0.35294(12) 0.0497(10) Uani 1 1 d U
H42 H 0.3893 0.4196 0.3614 0.060 Uiso 1 1 calc R
C43 C 0.3130(2) 0.5236(2) 0.35989(12) 0.0481(10) Uani 1 1 d U
H43 H 0.3471 0.5731 0.3717 0.058 Uiso 1 1 calc R
C44 C 0.3178(3) 0.2590(3) 0.32692(18) 0.0748(13) Uani 1 1 d U
N1 N 0.18237(15) 0.90906(19) 0.34049(9) 0.0403(8) Uani 1 1 d .
N2 N 0.16113(17) 1.17491(18) -0.06550(10) 0.0426(8) Uani 1 1 d .
N3 N -0.3729(2) 1.1693(3) -0.09170(12) 0.0713(11) Uani 1 1 d .
N4 N 0.1343(4) 1.5347(3) 0.17778(19) 0.121(2) Uani 1 1 d U
O1 O -0.04722(14) 1.04996(15) 0.10492(8) 0.0511(7) Uani 1 1 d .
O2 O 0.33298(14) 0.86942(18) 0.43587(9) 0.0614(8) Uani 1 1 d .
O3 O 0.30185(16) 1.0237(2) 0.43640(10) 0.0768(10) Uani 1 1 d .
O4 O 0.26314(15) 0.70153(16) 0.38034(10) 0.0627(8) Uani 1 1 d .
O5 O 0.14510(17) 0.65913(18) 0.34932(11) 0.0707(9) Uani 1 1 d .
O6 O 0.2734(2) 0.2025(2) 0.30106(17) 0.1246(16) Uani 1 1 d .
H6A H 0.2859 0.1460 0.3083 0.187 Uiso 1 1 calc R
O7 O 0.3817(2) 0.2385(2) 0.34655(14) 0.1314(18) Uani 1 1 d .
Zn1 Zn 0.23673(2) 0.82908(3) 0.397734(14) 0.03946(15) 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'
Zn Zn 0.2839 1.4301 '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'
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 C2 123.6(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 120.2(3) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 116.0(3) . .
C2 C3 C6 121.4(3) . .
C4 C3 C6 122.6(3) . .
C5 C4 C3 120.8(3) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
N1 C5 C4 122.9(3) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C7 C6 C11 118.8(3) . .
C7 C6 C3 120.7(3) . .
C11 C6 C3 120.4(3) . .
C6 C7 C8 121.4(3) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C9 C8 C7 119.1(3) . .
C9 C8 C12 120.2(3) . .
C7 C8 C12 120.7(3) . .
C10 C9 C8 119.7(3) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 121.8(3) . .
C9 C10 O1 123.3(3) . .
C11 C10 O1 114.9(3) . .
C10 C11 C6 119.2(3) . .
C10 C11 H11 120.4 . .
C6 C11 H11 120.4 . .
C16 C12 C13 116.8(4) . .
C16 C12 C8 121.3(4) . .
C13 C12 C8 121.9(4) . .
C12 C13 C14 120.2(5) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
N4 C14 C13 123.0(5) . .
N4 C14 H14 118.5 . .
C13 C14 H14 118.5 . .
N4 C15 C16 123.8(5) . .
N4 C15 H15 118.1 . .
C16 C15 H15 118.1 . .
C12 C16 C15 118.5(5) . .
C12 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C18 C17 C22 122.5(3) . .
C18 C17 O1 122.9(3) . .
C22 C17 O1 114.5(4) . .
C17 C18 C19 121.0(3) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C18 C19 C20 116.8(4) . .
C18 C19 C23 121.7(3) . .
C20 C19 C23 121.4(3) . .
C21 C20 C19 121.7(3) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C20 C21 C22 119.9(3) . .
C20 C21 C28 121.0(3) . .
C22 C21 C28 119.0(4) . .
C17 C22 C21 117.8(4) . .
C17 C22 H22 121.1 . .
C21 C22 H22 121.1 . .
C27 C23 C24 114.3(4) . .
C27 C23 C19 121.2(3) . .
C24 C23 C19 124.5(3) . .
C25 C24 C23 121.4(4) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
N2 C25 C24 123.5(4) . .
N2 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
N2 C26 C27 123.8(4) . .
N2 C26 H26 118.1 . .
C27 C26 H26 118.1 . .
C26 C27 C23 121.2(4) . .
C26 C27 H27 119.4 . .
C23 C27 H27 119.4 . .
C29 C28 C32 116.9(4) . .
C29 C28 C21 122.1(4) . .
C32 C28 C21 121.0(3) . .
C28 C29 C30 118.5(4) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
N3 C30 C29 125.1(4) . .
N3 C30 H30 117.5 . .
C29 C30 H30 117.5 . .
N3 C31 C32 124.2(4) . .
N3 C31 H31 117.9 . .
C32 C31 H31 117.9 . .
C31 C32 C28 119.6(4) . .
C31 C32 H32 120.2 . .
C28 C32 H32 120.2 . .
O3 C33 O2 123.0(3) . .
O3 C33 C34 120.7(3) . .
O2 C33 C34 116.4(3) . .
C36 C34 C35 116.8(3) . .
C36 C34 C33 121.6(3) . .
C35 C34 C33 121.6(3) . .
C36 C35 C34 121.7(3) 5_676 .
C36 C35 H35 119.1 5_676 .
C34 C35 H35 119.1 . .
C35 C36 C34 121.5(3) 5_676 .
C35 C36 H36 119.3 5_676 .
C34 C36 H36 119.3 . .
O5 C37 O4 124.7(3) . .
O5 C37 C38 120.5(3) . .
O4 C37 C38 114.8(4) . .
C43 C38 C39 118.7(3) . .
C43 C38 C37 121.0(3) . .
C39 C38 C37 120.3(4) . .
C38 C39 C40 119.8(4) . .
C38 C39 H39 120.1 . .
C40 C39 H39 120.1 . .
C41 C40 C39 121.1(3) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C42 C41 C40 119.0(3) . .
C42 C41 C44 119.5(4) . .
C40 C41 C44 121.5(4) . .
C41 C42 C43 120.0(4) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C38 C43 C42 121.4(3) . .
C38 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
O7 C44 O6 123.9(5) . .
O7 C44 C41 119.2(5) . .
O6 C44 C41 116.8(5) . .
C1 N1 C5 116.5(3) . .
C1 N1 Zn1 121.3(2) . .
C5 N1 Zn1 122.2(2) . .
C26 N2 C25 115.7(4) . .
C26 N2 Zn1 118.3(3) . 6_575
C25 N2 Zn1 125.7(3) . 6_575
C31 N3 C30 115.7(4) . .
C15 N4 C14 117.5(5) . .
C10 O1 C17 118.6(3) . .
C33 O2 Zn1 122.1(2) . .
C37 O4 Zn1 119.5(3) . .
C44 O6 H6A 109.5 . .
O2 Zn1 O4 98.70(11) . .
O2 Zn1 N2 111.29(12) . 6_576
O4 Zn1 N2 113.57(12) . 6_576
O2 Zn1 N1 120.22(11) . .
O4 Zn1 N1 110.85(11) . .
N2 Zn1 N1 102.72(11) 6_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(4) .
C1 C2 1.385(4) .
C1 H1 0.9300 .
C2 C3 1.381(4) .
C2 H2 0.9300 .
C3 C4 1.389(4) .
C3 C6 1.489(4) .
C4 C5 1.378(4) .
C4 H4 0.9300 .
C5 N1 1.342(4) .
C5 H5 0.9300 .
C6 C7 1.389(4) .
C6 C11 1.399(4) .
C7 C8 1.392(4) .
C7 H7 0.9300 .
C8 C9 1.383(4) .
C8 C12 1.491(5) .
C9 C10 1.374(4) .
C9 H9 0.9300 .
C10 C11 1.382(4) .
C10 O1 1.390(3) .
C11 H11 0.9300 .
C12 C16 1.361(5) .
C12 C13 1.370(5) .
C13 C14 1.376(6) .
C13 H13 0.9300 .
C14 N4 1.309(6) .
C14 H14 0.9300 .
C15 N4 1.288(7) .
C15 C16 1.410(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.352(5) .
C17 C22 1.374(4) .
C17 O1 1.405(4) .
C18 C19 1.402(5) .
C18 H18 0.9300 .
C19 C20 1.403(5) .
C19 C23 1.472(5) .
C20 C21 1.373(5) .
C20 H20 0.9300 .
C21 C22 1.408(5) .
C21 C28 1.489(5) .
C22 H22 0.9300 .
C23 C27 1.389(5) .
C23 C24 1.394(5) .
C24 C25 1.358(5) .
C24 H24 0.9300 .
C25 N2 1.341(4) .
C25 H25 0.9300 .
C26 N2 1.335(4) .
C26 C27 1.363(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.381(5) .
C28 C32 1.385(5) .
C29 C30 1.378(5) .
C29 H29 0.9300 .
C30 N3 1.327(5) .
C30 H30 0.9300 .
C31 N3 1.319(5) .
C31 C32 1.375(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O3 1.226(4) .
C33 O2 1.271(4) .
C33 C34 1.492(5) .
C34 C36 1.377(4) .
C34 C35 1.379(5) .
C35 C36 1.371(5) 5_676
C35 H35 0.9300 .
C36 C35 1.371(5) 5_676
C36 H36 0.9300 .
C37 O5 1.223(4) .
C37 O4 1.285(4) .
C37 C38 1.504(5) .
C38 C43 1.367(5) .
C38 C39 1.377(4) .
C39 C40 1.389(5) .
C39 H39 0.9300 .
C40 C41 1.368(5) .
C40 H40 0.9300 .
C41 C42 1.371(5) .
C41 C44 1.514(5) .
C42 C43 1.380(5) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 O7 1.209(6) .
C44 O6 1.236(5) .
N1 Zn1 2.054(3) .
N2 Zn1 2.050(3) 6_575
O2 Zn1 1.924(2) .
O4 Zn1 1.932(2) .
O6 H6A 0.8200 .
Zn1 N2 2.050(3) 6_576
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_4
N1 C1 C2 C3 -0.8(6) .
C1 C2 C3 C4 2.4(6) .
C1 C2 C3 C6 -175.5(3) .
C2 C3 C4 C5 -1.7(6) .
C6 C3 C4 C5 176.1(4) .
C3 C4 C5 N1 -0.6(6) .
C2 C3 C6 C7 23.8(6) .
C4 C3 C6 C7 -154.0(4) .
C2 C3 C6 C11 -159.1(4) .
C4 C3 C6 C11 23.2(6) .
C11 C6 C7 C8 1.7(6) .
C3 C6 C7 C8 179.0(4) .
C6 C7 C8 C9 -1.7(6) .
C6 C7 C8 C12 178.0(4) .
C7 C8 C9 C10 -0.8(6) .
C12 C8 C9 C10 179.5(4) .
C8 C9 C10 C11 3.2(6) .
C8 C9 C10 O1 -179.9(3) .
C9 C10 C11 C6 -3.1(6) .
O1 C10 C11 C6 179.7(3) .
C7 C6 C11 C10 0.6(5) .
C3 C6 C11 C10 -176.6(3) .
C9 C8 C12 C16 27.6(6) .
C7 C8 C12 C16 -152.1(4) .
C9 C8 C12 C13 -153.6(4) .
C7 C8 C12 C13 26.7(6) .
C16 C12 C13 C14 2.9(7) .
C8 C12 C13 C14 -176.0(4) .
C12 C13 C14 N4 -5.8(9) .
C13 C12 C16 C15 0.9(7) .
C8 C12 C16 C15 179.8(5) .
N4 C15 C16 C12 -2.4(9) .
C22 C17 C18 C19 2.9(5) .
O1 C17 C18 C19 178.5(3) .
C17 C18 C19 C20 0.7(5) .
C17 C18 C19 C23 -177.2(3) .
C18 C19 C20 C21 -3.3(5) .
C23 C19 C20 C21 174.6(3) .
C19 C20 C21 C22 2.6(5) .
C19 C20 C21 C28 -178.5(3) .
C18 C17 C22 C21 -3.6(5) .
O1 C17 C22 C21 -179.5(3) .
C20 C21 C22 C17 0.9(5) .
C28 C21 C22 C17 -178.0(3) .
C18 C19 C23 C27 172.1(3) .
C20 C19 C23 C27 -5.7(5) .
C18 C19 C23 C24 -5.0(5) .
C20 C19 C23 C24 177.2(3) .
C27 C23 C24 C25 -3.0(5) .
C19 C23 C24 C25 174.2(3) .
C23 C24 C25 N2 0.4(6) .
N2 C26 C27 C23 0.2(6) .
C24 C23 C27 C26 2.8(5) .
C19 C23 C27 C26 -174.6(3) .
C20 C21 C28 C29 -40.3(5) .
C22 C21 C28 C29 138.5(4) .
C20 C21 C28 C32 138.5(4) .
C22 C21 C28 C32 -42.6(5) .
C32 C28 C29 C30 0.8(6) .
C21 C28 C29 C30 179.7(4) .
C28 C29 C30 N3 -0.2(7) .
N3 C31 C32 C28 0.0(7) .
C29 C28 C32 C31 -0.7(6) .
C21 C28 C32 C31 -179.6(4) .
O3 C33 C34 C36 -1.0(6) .
O2 C33 C34 C36 179.2(4) .
O3 C33 C34 C35 176.6(4) .
O2 C33 C34 C35 -3.3(6) .
C36 C34 C35 C36 0.0(7) 5_676
C33 C34 C35 C36 -177.7(4) 5_676
C35 C34 C36 C35 0.0(7) 5_676
C33 C34 C36 C35 177.7(4) 5_676
O5 C37 C38 C43 176.7(4) .
O4 C37 C38 C43 -1.8(5) .
O5 C37 C38 C39 -5.2(6) .
O4 C37 C38 C39 176.3(4) .
C43 C38 C39 C40 0.5(6) .
C37 C38 C39 C40 -177.6(4) .
C38 C39 C40 C41 0.4(6) .
C39 C40 C41 C42 0.4(6) .
C39 C40 C41 C44 177.2(4) .
C40 C41 C42 C43 -2.1(6) .
C44 C41 C42 C43 -179.0(4) .
C39 C38 C43 C42 -2.2(6) .
C37 C38 C43 C42 175.9(3) .
C41 C42 C43 C38 3.0(6) .
C42 C41 C44 O7 14.3(7) .
C40 C41 C44 O7 -162.5(5) .
C42 C41 C44 O6 -165.4(5) .
C40 C41 C44 O6 17.8(7) .
C2 C1 N1 C5 -1.6(6) .
C2 C1 N1 Zn1 178.4(3) .
C4 C5 N1 C1 2.2(6) .
C4 C5 N1 Zn1 -177.8(3) .
C27 C26 N2 C25 -2.9(5) .
C27 C26 N2 Zn1 171.7(3) 6_575
C24 C25 N2 C26 2.6(5) .
C24 C25 N2 Zn1 -171.5(3) 6_575
C32 C31 N3 C30 0.6(7) .
C29 C30 N3 C31 -0.5(7) .
C16 C15 N4 C14 -0.2(10) .
C13 C14 N4 C15 4.3(9) .
C9 C10 O1 C17 23.9(5) .
C11 C10 O1 C17 -159.0(3) .
C18 C17 O1 C10 51.5(5) .
C22 C17 O1 C10 -132.6(3) .
O3 C33 O2 Zn1 4.8(6) .
C34 C33 O2 Zn1 -175.4(2) .
O5 C37 O4 Zn1 3.3(6) .
C38 C37 O4 Zn1 -178.2(2) .
C33 O2 Zn1 O4 162.8(3) .
C33 O2 Zn1 N2 -77.6(3) 6_576
C33 O2 Zn1 N1 42.4(4) .
C37 O4 Zn1 O2 168.4(3) .
C37 O4 Zn1 N2 50.5(3) 6_576
C37 O4 Zn1 N1 -64.5(3) .
C1 N1 Zn1 O2 -47.4(3) .
C5 N1 Zn1 O2 132.6(3) .
C1 N1 Zn1 O4 -161.5(3) .
C5 N1 Zn1 O4 18.5(3) .
C1 N1 Zn1 N2 76.8(3) 6_576
C5 N1 Zn1 N2 -103.2(3) 6_576
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.070 0.250 127 29 ' '
2 0.500 -0.070 0.750 127 29 ' '
3 0.358 0.125 0.041 8 0 ' '
4 0.642 0.125 0.459 8 0 ' '
5 0.000 0.430 0.750 127 29 ' '
6 1.000 0.570 0.250 127 29 ' '
7 0.858 0.375 0.541 8 0 ' '
8 0.142 0.375 0.959 8 0 ' '
9 0.858 0.625 0.041 8 0 ' '
10 0.142 0.625 0.459 8 0 ' '
11 0.358 0.875 0.541 8 0 ' '
12 0.642 0.875 0.959 8 0 ' '
