#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055119.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_7055119
loop_
_publ_author_name
'Lin, Rong-Guang'
'Cao, Gao-Juan'
'Lin, Jian-Di'
'Wang, Yu-Lin'
_publ_section_title
;
 A novel 3-fold interpenetration metal--organic framework with tunable
 luminescence and selective adsorption of CO2properties
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              9075
_journal_paper_doi               10.1039/C5NJ01639H
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C46 H30 N4 O12 Zn2, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C52 H48 N6 O16 Zn2'
_chemical_formula_weight         1143.70
_chemical_name_systematic        Zn2(L)(oba)2?2DMF?2H2O
_space_group_IT_number           14
_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
_audit_update_record
;
2015-09-20 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.801(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5740(7)
_cell_length_b                   23.5585(11)
_cell_length_c                   15.4557(7)
_cell_measurement_reflns_used    7739
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.95
_cell_volume                     4960.7(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37796
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.8179
_exptl_absorpt_correction_T_min  0.7441
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2360
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
; 
The structure contains solvent-accessible voids amounting to 22.3%
of the crystal volume. According to the TGA, they contain two DMF
and two water molecules per formula unit (calculated weight loss
17.6%, observed 16.8%). Of these, one DMF molecule was located and
refined. The remaining solvent could not be modeled due to intense
disorder,and PLATON SQUEEZE solvent-masking procedure was applied
to these regions (10% of the crystal space). The integrated electron
density is lower than expected, probably due to solvent loss during
X-ray experiment.
;
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         8734
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0474
_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)+(0.0595P)²+1.6677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                6492
_reflns_number_total             8734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01639h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055119.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7055119
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
C1 C 0.2249(2) 0.77236(15) 1.1240(3) 0.0439(9) Uani 1 1 d .
C2 C 0.2139(2) 0.83448(14) 1.1330(3) 0.0431(8) Uani 1 1 d .
C3 C 0.2460(3) 0.86031(15) 1.2186(3) 0.0553(10) Uani 1 1 d .
H3 H 0.2785 0.8389 1.2711 0.066 Uiso 1 1 calc R
C4 C 0.2305(3) 0.91771(17) 1.2274(3) 0.0624(11) Uani 1 1 d .
H4 H 0.2519 0.9350 1.2853 0.075 Uiso 1 1 calc R
C5 C 0.1823(3) 0.94863(15) 1.1478(4) 0.0600(11) Uani 1 1 d .
C6 C 0.1496(3) 0.92382(18) 1.0634(4) 0.0741(13) Uani 1 1 d .
H6 H 0.1163 0.9452 1.0111 0.089 Uiso 1 1 calc R
C7 C 0.1659(3) 0.86687(17) 1.0553(3) 0.0612(11) Uani 1 1 d .
H7 H 0.1445 0.8500 0.9971 0.073 Uiso 1 1 calc R
C8 C 0.0864(3) 1.02574(14) 1.1677(3) 0.0561(10) Uani 1 1 d .
C9 C 0.0070(3) 0.99170(15) 1.1587(3) 0.0616(11) Uani 1 1 d .
H9 H 0.0073 0.9536 1.1432 0.074 Uiso 1 1 calc R
C10 C -0.0738(3) 1.01517(15) 1.1730(3) 0.0601(11) Uani 1 1 d .
H10 H -0.1272 0.9922 1.1681 0.072 Uiso 1 1 calc R
C11 C -0.0764(2) 1.07173(14) 1.1942(3) 0.0474(9) Uani 1 1 d .
C12 C 0.0039(3) 1.10521(14) 1.2008(3) 0.0516(9) Uani 1 1 d .
H12 H 0.0030 1.1436 1.2145 0.062 Uiso 1 1 calc R
C13 C 0.0847(3) 1.08295(15) 1.1875(3) 0.0588(11) Uani 1 1 d .
H13 H 0.1379 1.1060 1.1918 0.071 Uiso 1 1 calc R
C14 C -0.1633(3) 1.09597(16) 1.2100(3) 0.0511(9) Uani 1 1 d .
C15 C 0.3594(2) 0.62367(15) 1.1052(3) 0.0479(9) Uani 1 1 d .
C16 C 0.4496(2) 0.59764(15) 1.0979(3) 0.0472(9) Uani 1 1 d .
C17 C 0.5229(3) 0.57829(17) 1.1762(3) 0.0630(11) Uani 1 1 d .
H17 H 0.5159 0.5824 1.2334 0.076 Uiso 1 1 calc R
C18 C 0.6062(3) 0.55301(18) 1.1721(4) 0.0699(12) Uani 1 1 d .
H18 H 0.6548 0.5398 1.2255 0.084 Uiso 1 1 calc R
C19 C 0.6157(3) 0.54769(17) 1.0881(4) 0.0683(13) Uani 1 1 d .
C20 C 0.5451(3) 0.56635(19) 1.0085(4) 0.0791(14) Uani 1 1 d .
H20 H 0.5532 0.5623 0.9518 0.095 Uiso 1 1 calc R
C21 C 0.4616(3) 0.59132(18) 1.0137(3) 0.0650(11) Uani 1 1 d .
H21 H 0.4130 0.6040 0.9599 0.078 Uiso 1 1 calc R
C22 C 0.7742(3) 0.55111(16) 1.0753(3) 0.0645(12) Uani 1 1 d .
C23 C 0.8529(3) 0.52121(16) 1.0701(3) 0.0681(12) Uani 1 1 d .
H23 H 0.8533 0.4817 1.0716 0.082 Uiso 1 1 calc R
C24 C 0.9313(3) 0.55066(17) 1.0628(3) 0.0591(11) Uani 1 1 d .
H24 H 0.9852 0.5306 1.0601 0.071 Uiso 1 1 calc R
C25 C 0.9320(2) 0.60922(15) 1.0592(3) 0.0470(9) Uani 1 1 d .
C26 C 0.8521(2) 0.63797(16) 1.0645(3) 0.0573(11) Uani 1 1 d .
H26 H 0.8516 0.6774 1.0629 0.069 Uiso 1 1 calc R
C27 C 0.7728(3) 0.60933(17) 1.0722(3) 0.0688(13) Uani 1 1 d .
H27 H 0.7189 0.6293 1.0751 0.083 Uiso 1 1 calc R
C28 C 1.0157(2) 0.64072(17) 1.0489(2) 0.0462(9) Uani 1 1 d .
C29 C 0.0285(3) 0.64163(15) 0.8247(3) 0.0487(9) Uani 1 1 d .
H29 H 0.0201 0.6095 0.8561 0.058 Uiso 1 1 calc R
C30 C -0.0277(3) 0.64655(15) 0.7332(3) 0.0483(9) Uani 1 1 d .
H30 H -0.0736 0.6188 0.7040 0.058 Uiso 1 1 calc R
C31 C -0.0155(2) 0.69351(14) 0.6840(2) 0.0406(8) Uani 1 1 d .
C32 C 0.0526(2) 0.73440(15) 0.7329(3) 0.0456(9) Uani 1 1 d .
H32 H 0.0623 0.7670 0.7032 0.055 Uiso 1 1 calc R
C33 C 0.1048(2) 0.72607(15) 0.8249(3) 0.0465(9) Uani 1 1 d .
H33 H 0.1497 0.7538 0.8564 0.056 Uiso 1 1 calc R
C34 C -0.1430(3) 0.67232(18) 0.5333(3) 0.0623(11) Uani 1 1 d .
C35 C -0.1882(3) 0.69347(16) 0.4361(3) 0.0548(10) Uani 1 1 d .
C36 C -0.1360(3) 0.72068(16) 0.3890(3) 0.0555(10) Uani 1 1 d .
H36 H -0.0699 0.7290 0.4191 0.067 Uiso 1 1 calc R
C37 C -0.1820(3) 0.73555(16) 0.2975(3) 0.0563(10) Uani 1 1 d .
H37 H -0.1458 0.7523 0.2654 0.068 Uiso 1 1 calc R
C38 C -0.2814(3) 0.72589(16) 0.2527(3) 0.0510(9) Uani 1 1 d .
C39 C -0.3326(3) 0.6991(2) 0.2999(3) 0.0729(13) Uani 1 1 d .
H39 H -0.3994 0.6924 0.2708 0.087 Uiso 1 1 calc R
C40 C -0.2860(3) 0.6820(2) 0.3904(3) 0.0782(14) Uani 1 1 d .
H40 H -0.3211 0.6625 0.4207 0.094 Uiso 1 1 calc R
C41 C -0.3292(3) 0.74281(16) 0.1541(3) 0.0560(10) Uani 1 1 d .
C42 C -0.4882(3) 0.77715(18) 0.0447(3) 0.0574(10) Uani 1 1 d .
C43 C -0.4818(3) 0.7575(2) -0.0372(3) 0.0761(14) Uani 1 1 d .
H43 H -0.4313 0.7331 -0.0365 0.091 Uiso 1 1 calc R
C44 C -0.5503(3) 0.7742(2) -0.1186(3) 0.0742(13) Uani 1 1 d .
H44 H -0.5462 0.7593 -0.1728 0.089 Uiso 1 1 calc R
C45 C -0.6308(3) 0.8269(2) -0.0471(3) 0.0741(13) Uani 1 1 d .
H45 H -0.6833 0.8503 -0.0500 0.089 Uiso 1 1 calc R
C46 C -0.5672(3) 0.8119(2) 0.0378(3) 0.0766(14) Uani 1 1 d .
H46 H -0.5766 0.8247 0.0910 0.092 Uiso 1 1 calc R
C47 C 0.5609(11) 0.8845(7) 0.2789(10) 0.231(6) Uani 1 1 d U
H47 H 0.5057 0.9074 0.2665 0.278 Uiso 1 1 d R
C48 C 0.6615(8) 0.9710(4) 0.3101(8) 0.237(5) Uani 1 1 d DU
H48A H 0.6263 0.9914 0.2543 0.356 Uiso 1 1 d R
H48B H 0.7307 0.9769 0.3259 0.356 Uiso 1 1 d R
H48C H 0.6419 0.9846 0.3595 0.356 Uiso 1 1 d R
C49 C 0.7288(9) 0.8765(5) 0.3105(9) 0.278(6) Uani 1 1 d DU
H49A H 0.7263 0.8422 0.3430 0.417 Uiso 1 1 d R
H49B H 0.7844 0.8987 0.3468 0.417 Uiso 1 1 d R
H49C H 0.7349 0.8672 0.2523 0.417 Uiso 1 1 d R
N1 N 0.09485(19) 0.68022(12) 0.8722(2) 0.0425(7) Uani 1 1 d .
N2 N -0.0664(2) 0.70360(13) 0.5901(2) 0.0470(7) Uani 1 1 d .
H2M H -0.0457 0.7324 0.5703 0.060(12) Uiso 1 1 d R
N3 N -0.4243(2) 0.76212(15) 0.1317(2) 0.0657(9) Uani 1 1 d .
H3M H -0.4416 0.7791 0.1822 0.079 Uiso 1 1 d R
N4 N -0.6230(2) 0.81042(14) -0.1264(2) 0.0549(8) Uani 1 1 d .
N5 N 0.6381(7) 0.9099(3) 0.2952(5) 0.173(3) Uani 1 1 d D
O1 O 0.25946(19) 0.74434(10) 1.19743(19) 0.0574(7) Uani 1 1 d .
O2 O 0.19802(19) 0.75190(10) 1.04406(19) 0.0581(7) Uani 1 1 d .
O3 O 0.1717(2) 1.00675(10) 1.1563(2) 0.0780(10) Uani 1 1 d .
O4 O -0.15688(17) 1.14749(11) 1.23819(19) 0.0555(7) Uani 1 1 d .
O5 O -0.2391(2) 1.06844(12) 1.1958(2) 0.0801(9) Uani 1 1 d .
O6 O 0.35698(19) 0.62999(12) 1.1846(2) 0.0675(8) Uani 1 1 d .
O7 O 0.29235(17) 0.63675(12) 1.0306(2) 0.0611(7) Uani 1 1 d .
O8 O 0.6985(2) 0.51893(11) 1.0833(3) 0.0922(11) Uani 1 1 d .
O9 O 1.01359(17) 0.69350(11) 1.04284(18) 0.0549(6) Uani 1 1 d .
O10 O 1.08819(16) 0.61288(11) 1.04349(18) 0.0551(7) Uani 1 1 d .
O11 O -0.1747(3) 0.63042(15) 0.5593(2) 0.1050(13) Uani 1 1 d .
O12 O -0.2881(2) 0.74007(14) 0.0986(2) 0.0784(9) Uani 1 1 d .
O13 O 0.5439(4) 0.8296(2) 0.2747(3) 0.1336(17) Uani 1 1 d .
Zn1 Zn 0.28021(3) 0.665787(17) 1.24821(3) 0.04490(14) Uani 1 1 d .
Zn2 Zn 0.16479(3) 0.672541(16) 1.01068(3) 0.04272(13) 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
O2 C1 O1 125.1(3) . .
O2 C1 C2 117.7(3) . .
O1 C1 C2 117.2(3) . .
C3 C2 C7 118.9(3) . .
C3 C2 C1 120.9(3) . .
C7 C2 C1 120.1(3) . .
C2 C3 C4 120.9(4) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C3 C4 C5 118.3(4) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
C6 C5 C4 121.5(4) . .
C6 C5 O3 120.3(4) . .
C4 C5 O3 118.2(4) . .
C5 C6 C7 119.7(4) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C2 120.6(4) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
C9 C8 C13 120.6(3) . .
C9 C8 O3 123.9(3) . .
C13 C8 O3 115.4(3) . .
C8 C9 C10 118.9(3) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C11 C10 C9 121.4(3) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 118.3(3) . .
C10 C11 C14 120.6(3) . .
C12 C11 C14 121.1(3) . .
C13 C12 C11 121.3(3) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C8 119.4(3) . .
C12 C13 H13 120.3 . .
C8 C13 H13 120.3 . .
O5 C14 O4 120.8(3) . .
O5 C14 C11 122.1(3) . .
O4 C14 C11 117.1(3) . .
O6 C15 O7 126.0(3) . .
O6 C15 C16 117.2(4) . .
O7 C15 C16 116.8(4) . .
C17 C16 C21 118.2(3) . .
C17 C16 C15 120.0(4) . .
C21 C16 C15 121.7(4) . .
C18 C17 C16 121.7(4) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C19 C18 C17 118.4(4) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C18 C19 C20 122.0(4) . .
C18 C19 O8 118.3(5) . .
C20 C19 O8 119.5(5) . .
C19 C20 C21 118.9(4) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
C20 C21 C16 120.7(4) . .
C20 C21 H21 119.7 . .
C16 C21 H21 119.7 . .
C27 C22 C23 120.9(3) . .
C27 C22 O8 123.4(3) . .
C23 C22 O8 115.8(3) . .
C24 C23 C22 118.8(4) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C23 C24 C25 121.6(3) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C26 C25 C24 118.2(3) . .
C26 C25 C28 120.4(3) . .
C24 C25 C28 121.4(3) . .
C25 C26 C27 121.2(3) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C22 C27 C26 119.3(3) . .
C22 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
O9 C28 O10 120.6(3) . .
O9 C28 C25 120.5(3) . .
O10 C28 C25 118.9(3) . .
O9 C28 Zn2 72.00(18) . 1_655
O10 C28 Zn2 48.87(16) . 1_655
C25 C28 Zn2 165.8(3) . 1_655
N1 C29 C30 124.1(3) . .
N1 C29 H29 118.0 . .
C30 C29 H29 118.0 . .
C29 C30 C31 119.3(3) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C30 C31 N2 125.5(3) . .
C30 C31 C32 117.2(3) . .
N2 C31 C32 117.3(3) . .
C33 C32 C31 119.3(3) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
N1 C33 C32 123.7(3) . .
N1 C33 H33 118.2 . .
C32 C33 H33 118.2 . .
O11 C34 N2 123.0(4) . .
O11 C34 C35 121.2(4) . .
N2 C34 C35 115.7(3) . .
C40 C35 C36 119.0(4) . .
C40 C35 C34 117.2(4) . .
C36 C35 C34 123.7(3) . .
C37 C36 C35 120.0(4) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 120.8(4) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C39 C38 C37 118.7(4) . .
C39 C38 C41 121.6(3) . .
C37 C38 C41 119.6(3) . .
C38 C39 C40 120.6(4) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C35 C40 C39 120.8(4) . .
C35 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
O12 C41 N3 123.0(4) . .
O12 C41 C38 122.9(3) . .
N3 C41 C38 114.1(3) . .
C43 C42 N3 124.3(4) . .
C43 C42 C46 117.0(4) . .
N3 C42 C46 118.6(4) . .
C44 C43 C42 119.0(4) . .
C44 C43 H43 120.5 . .
C42 C43 H43 120.5 . .
N4 C44 C43 124.8(4) . .
N4 C44 H44 117.6 . .
C43 C44 H44 117.6 . .
N4 C45 C46 124.2(4) . .
N4 C45 H45 117.9 . .
C46 C45 H45 117.9 . .
C45 C46 C42 119.4(4) . .
C45 C46 H46 120.3 . .
C42 C46 H46 120.3 . .
N5 C47 O13 129.5(15) . .
N5 C47 H47 115.1 . .
O13 C47 H47 115.3 . .
N5 C48 H48A 109.0 . .
N5 C48 H48B 110.1 . .
H48A C48 H48B 109.5 . .
N5 C48 H48C 109.3 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N5 C49 H49A 109.4 . .
N5 C49 H49B 108.8 . .
H49A C49 H49B 109.5 . .
N5 C49 H49C 110.2 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C33 N1 C29 116.4(3) . .
C33 N1 Zn2 122.5(2) . .
C29 N1 Zn2 120.8(2) . .
C34 N2 C31 126.0(3) . .
C34 N2 H2M 121.2 . .
C31 N2 H2M 112.8 . .
C41 N3 C42 126.7(3) . .
C41 N3 H3M 116.8 . .
C42 N3 H3M 113.1 . .
C45 N4 C44 115.4(4) . .
C45 N4 Zn1 122.8(3) . 4_474
C44 N4 Zn1 121.7(3) . 4_474
C47 N5 C48 130.9(11) . .
C47 N5 C49 118.5(12) . .
C48 N5 C49 110.4(8) . .
C1 O1 Zn1 143.4(2) . .
C1 O2 Zn2 126.1(2) . .
C5 O3 C8 117.7(3) . .
C14 O4 Zn1 106.8(2) . 2_557
C15 O6 Zn1 141.1(3) . .
C15 O7 Zn2 129.3(2) . .
C22 O8 C19 117.9(3) . .
C28 O9 Zn2 79.38(18) . 1_655
C28 O10 Zn2 102.1(2) . 1_655
O6 Zn1 O4 133.60(12) . 2_547
O6 Zn1 O1 103.89(11) . .
O4 Zn1 O1 103.50(11) 2_547 .
O6 Zn1 N4 105.99(13) . 4_677
O4 Zn1 N4 108.43(12) 2_547 4_677
O1 Zn1 N4 94.38(12) . 4_677
O2 Zn2 O7 103.74(11) . .
O2 Zn2 O10 136.44(11) . 1_455
O7 Zn2 O10 104.17(10) . 1_455
O2 Zn2 N1 100.25(11) . .
O7 Zn2 N1 107.27(11) . .
O10 Zn2 N1 102.54(11) 1_455 .
O2 Zn2 O9 84.89(10) . 1_455
O7 Zn2 O9 156.25(11) . 1_455
O10 Zn2 O9 57.61(9) 1_455 1_455
N1 Zn2 O9 92.55(10) . 1_455
O2 Zn2 C28 111.76(12) . 1_455
O7 Zn2 C28 132.26(12) . 1_455
O10 Zn2 C28 29.08(11) 1_455 1_455
N1 Zn2 C28 96.91(11) . 1_455
O9 Zn2 C28 28.63(10) 1_455 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.253(4) .
C1 O1 1.253(4) .
C1 C2 1.484(5) .
C2 C3 1.378(5) .
C2 C7 1.384(5) .
C3 C4 1.385(5) .
C3 H3 0.9300 .
C4 C5 1.387(6) .
C4 H4 0.9300 .
C5 C6 1.352(6) .
C5 O3 1.389(4) .
C6 C7 1.376(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.375(5) .
C8 C13 1.384(5) .
C8 O3 1.389(4) .
C9 C10 1.387(5) .
C9 H9 0.9300 .
C10 C11 1.376(5) .
C10 H10 0.9300 .
C11 C12 1.385(5) .
C11 C14 1.486(5) .
C12 C13 1.369(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O5 1.232(4) .
C14 O4 1.282(4) .
C15 O6 1.249(4) .
C15 O7 1.257(4) .
C15 C16 1.490(4) .
C16 C17 1.377(5) .
C16 C21 1.383(5) .
C17 C18 1.373(5) .
C17 H17 0.9300 .
C18 C19 1.360(6) .
C18 H18 0.9300 .
C19 C20 1.366(6) .
C19 O8 1.408(4) .
C20 C21 1.379(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.372(5) .
C22 C23 1.373(5) .
C22 O8 1.380(4) .
C23 C24 1.375(5) .
C23 H23 0.9300 .
C24 C25 1.381(5) .
C24 H24 0.9300 .
C25 C26 1.373(4) .
C25 C28 1.485(5) .
C26 C27 1.380(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O9 1.247(4) .
C28 O10 1.271(4) .
C28 Zn2 2.558(3) 1_655
C29 N1 1.341(4) .
C29 C30 1.364(5) .
C29 H29 0.9300 .
C30 C31 1.389(5) .
C30 H30 0.9300 .
C31 N2 1.396(4) .
C31 C32 1.397(5) .
C32 C33 1.368(5) .
C32 H32 0.9300 .
C33 N1 1.341(4) .
C33 H33 0.9300 .
C34 O11 1.217(5) .
C34 N2 1.365(5) .
C34 C35 1.496(6) .
C35 C40 1.374(5) .
C35 C36 1.383(5) .
C36 C37 1.378(5) .
C36 H36 0.9300 .
C37 C38 1.385(5) .
C37 H37 0.9300 .
C38 C39 1.369(5) .
C38 C41 1.487(5) .
C39 C40 1.380(6) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O12 1.210(4) .
C41 N3 1.381(5) .
C42 C43 1.381(5) .
C42 N3 1.383(5) .
C42 C46 1.386(5) .
C43 C44 1.358(6) .
C43 H43 0.9300 .
C44 N4 1.331(5) .
C44 H44 0.9300 .
C45 N4 1.329(5) .
C45 C46 1.358(6) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 N5 1.219(13) .
C47 O13 1.314(14) .
C47 H47 0.9300 .
C48 N5 1.480(11) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 N5 1.483(8) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
N1 Zn2 2.026(3) .
N2 H2M 0.8433 .
N3 H3M 0.9865 .
N4 Zn1 2.029(3) 4_474
O1 Zn1 1.991(3) .
O2 Zn2 1.954(2) .
O4 Zn1 1.931(2) 2_557
O6 Zn1 1.927(3) .
O7 Zn2 1.964(2) .
O9 Zn2 2.475(2) 1_655
O10 Zn2 1.970(2) 1_655
Zn1 O4 1.931(2) 2_547
Zn1 N4 2.029(3) 4_677
Zn2 O10 1.970(2) 1_455
Zn2 O9 2.475(2) 1_455
Zn2 C28 2.558(3) 1_455
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
O2 C1 C2 C3 -177.0(3) .
O1 C1 C2 C3 3.8(5) .
O2 C1 C2 C7 6.6(5) .
O1 C1 C2 C7 -172.5(3) .
C7 C2 C3 C4 0.2(5) .
C1 C2 C3 C4 -176.2(3) .
C2 C3 C4 C5 -0.4(6) .
C3 C4 C5 C6 0.9(6) .
C3 C4 C5 O3 -176.5(3) .
C4 C5 C6 C7 -1.4(7) .
O3 C5 C6 C7 176.1(4) .
C5 C6 C7 C2 1.2(6) .
C3 C2 C7 C6 -0.6(6) .
C1 C2 C7 C6 175.8(4) .
C13 C8 C9 C10 -2.3(7) .
O3 C8 C9 C10 179.1(4) .
C8 C9 C10 C11 1.2(7) .
C9 C10 C11 C12 0.2(6) .
C9 C10 C11 C14 -179.5(4) .
C10 C11 C12 C13 -0.6(6) .
C14 C11 C12 C13 179.1(4) .
C11 C12 C13 C8 -0.5(6) .
C9 C8 C13 C12 1.9(7) .
O3 C8 C13 C12 -179.4(4) .
C10 C11 C14 O5 -7.4(6) .
C12 C11 C14 O5 172.9(4) .
C10 C11 C14 O4 173.4(4) .
C12 C11 C14 O4 -6.3(5) .
O6 C15 C16 C17 4.3(5) .
O7 C15 C16 C17 -175.1(3) .
O6 C15 C16 C21 -176.8(4) .
O7 C15 C16 C21 3.9(5) .
C21 C16 C17 C18 -0.3(6) .
C15 C16 C17 C18 178.6(4) .
C16 C17 C18 C19 0.6(6) .
C17 C18 C19 C20 -0.4(7) .
C17 C18 C19 O8 -176.5(3) .
C18 C19 C20 C21 0.0(7) .
O8 C19 C20 C21 176.0(4) .
C19 C20 C21 C16 0.3(7) .
C17 C16 C21 C20 -0.1(6) .
C15 C16 C21 C20 -179.1(4) .
C27 C22 C23 C24 0.8(7) .
O8 C22 C23 C24 -179.5(4) .
C22 C23 C24 C25 -0.9(7) .
C23 C24 C25 C26 0.8(6) .
C23 C24 C25 C28 -178.4(4) .
C24 C25 C26 C27 -0.7(6) .
C28 C25 C26 C27 178.6(4) .
C23 C22 C27 C26 -0.6(7) .
O8 C22 C27 C26 179.7(4) .
C25 C26 C27 C22 0.6(7) .
C26 C25 C28 O9 -1.6(6) .
C24 C25 C28 O9 177.7(4) .
C26 C25 C28 O10 -179.5(3) .
C24 C25 C28 O10 -0.2(5) .
C26 C25 C28 Zn2 -151.3(9) 1_655
C24 C25 C28 Zn2 28.0(13) 1_655
N1 C29 C30 C31 1.3(5) .
C29 C30 C31 N2 178.9(3) .
C29 C30 C31 C32 -2.0(5) .
C30 C31 C32 C33 1.4(5) .
N2 C31 C32 C33 -179.5(3) .
C31 C32 C33 N1 0.1(5) .
O11 C34 C35 C40 27.7(7) .
N2 C34 C35 C40 -150.9(4) .
O11 C34 C35 C36 -148.5(5) .
N2 C34 C35 C36 32.9(6) .
C40 C35 C36 C37 -0.4(6) .
C34 C35 C36 C37 175.7(4) .
C35 C36 C37 C38 2.9(6) .
C36 C37 C38 C39 -2.7(6) .
C36 C37 C38 C41 179.5(3) .
C37 C38 C39 C40 -0.1(7) .
C41 C38 C39 C40 177.7(4) .
C36 C35 C40 C39 -2.3(7) .
C34 C35 C40 C39 -178.7(4) .
C38 C39 C40 C35 2.6(8) .
C39 C38 C41 O12 -142.8(5) .
C37 C38 C41 O12 35.0(6) .
C39 C38 C41 N3 37.5(5) .
C37 C38 C41 N3 -144.8(4) .
N3 C42 C43 C44 178.4(4) .
C46 C42 C43 C44 2.0(7) .
C42 C43 C44 N4 2.4(8) .
N4 C45 C46 C42 0.1(8) .
C43 C42 C46 C45 -3.2(7) .
N3 C42 C46 C45 -179.9(4) .
C32 C33 N1 C29 -0.8(5) .
C32 C33 N1 Zn2 -174.6(3) .
C30 C29 N1 C33 0.1(5) .
C30 C29 N1 Zn2 174.0(3) .
O11 C34 N2 C31 -1.3(7) .
C35 C34 N2 C31 177.3(3) .
C30 C31 N2 C34 6.9(5) .
C32 C31 N2 C34 -172.1(3) .
O12 C41 N3 C42 4.7(7) .
C38 C41 N3 C42 -175.6(4) .
C43 C42 N3 C41 23.8(7) .
C46 C42 N3 C41 -159.7(4) .
C46 C45 N4 C44 4.0(7) .
C46 C45 N4 Zn1 -179.9(4) 4_474
C43 C44 N4 C45 -5.3(7) .
C43 C44 N4 Zn1 178.5(4) 4_474
O13 C47 N5 C48 -172.7(10) .
O13 C47 N5 C49 2(2) .
O2 C1 O1 Zn1 -10.9(6) .
C2 C1 O1 Zn1 168.2(3) .
O1 C1 O2 Zn2 19.7(5) .
C2 C1 O2 Zn2 -159.3(2) .
C6 C5 O3 C8 90.2(5) .
C4 C5 O3 C8 -92.3(5) .
C9 C8 O3 C5 -9.2(6) .
C13 C8 O3 C5 172.1(4) .
O5 C14 O4 Zn1 0.9(5) 2_557
C11 C14 O4 Zn1 -180.0(3) 2_557
O7 C15 O6 Zn1 -10.5(7) .
C16 C15 O6 Zn1 170.3(3) .
O6 C15 O7 Zn2 1.8(6) .
C16 C15 O7 Zn2 -178.9(2) .
C27 C22 O8 C19 0.2(7) .
C23 C22 O8 C19 -179.5(4) .
C18 C19 O8 C22 -102.6(5) .
C20 C19 O8 C22 81.2(6) .
O10 C28 O9 Zn2 5.3(3) 1_655
C25 C28 O9 Zn2 -172.5(3) 1_655
O9 C28 O10 Zn2 -6.7(4) 1_655
C25 C28 O10 Zn2 171.2(3) 1_655
C15 O6 Zn1 O4 76.8(5) 2_547
C15 O6 Zn1 O1 -47.8(5) .
C15 O6 Zn1 N4 -146.6(4) 4_677
C1 O1 Zn1 O6 58.2(4) .
C1 O1 Zn1 O4 -83.9(4) 2_547
C1 O1 Zn1 N4 165.9(4) 4_677
C1 O2 Zn2 O7 -84.4(3) .
C1 O2 Zn2 O10 44.1(3) 1_455
C1 O2 Zn2 N1 164.8(3) .
C1 O2 Zn2 O9 73.1(3) 1_455
C1 O2 Zn2 C28 63.1(3) 1_455
C15 O7 Zn2 O2 74.8(3) .
C15 O7 Zn2 O10 -71.4(3) 1_455
C15 O7 Zn2 N1 -179.7(3) .
C15 O7 Zn2 O9 -34.4(5) 1_455
C15 O7 Zn2 C28 -62.8(4) 1_455
C33 N1 Zn2 O2 18.6(3) .
C29 N1 Zn2 O2 -154.9(3) .
C33 N1 Zn2 O7 -89.4(3) .
C29 N1 Zn2 O7 97.1(3) .
C33 N1 Zn2 O10 161.2(2) 1_455
C29 N1 Zn2 O10 -12.3(3) 1_455
C33 N1 Zn2 O9 103.8(3) 1_455
C29 N1 Zn2 O9 -69.6(3) 1_455
C33 N1 Zn2 C28 132.2(3) 1_455
C29 N1 Zn2 C28 -41.2(3) 1_455
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 0.000 0.000 244 41 ' '
2 0.500 0.500 0.500 244 40 ' '
