#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:30:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179634 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509898.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_4509898
loop_
_publ_author_name
'Zhang, Chuanlei'
'Zhang, Mingdao'
'Qin, Ling'
'Zheng, Hegen'
_publ_section_title
;
 Crystal Structures and Spectroscopic Properties of Metal--Organic
 Frameworks Based on Rigid Ligands with Flexible Functional Groups
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              491
_journal_paper_doi               10.1021/cg401149h
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C17 H12 N O5 Zn'
_chemical_formula_weight         375.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 101.6550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9063(4)
_cell_length_b                   10.9553(4)
_cell_length_c                   16.5990(7)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.24
_cell_volume                     1942.39(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13803
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_platon_squeeze_details          ' '
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0384
_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)+(0.0468P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                3337
_reflns_number_total             4842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401149h_si_002.cif
_cod_data_source_block           2
_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/current/ACS/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 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4509898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Zn1 Zn 0.47881(3) 0.68144(2) 0.158520(17) 0.02461(11) Uani 1 1 d . . .
O3 O 0.66422(18) 0.68185(18) 0.15787(14) 0.0438(5) Uani 1 1 d U . .
O2 O 0.48709(19) 0.86457(17) 0.18133(12) 0.0381(5) Uani 1 1 d U . .
O4 O 0.68699(18) 0.68118(19) 0.29412(15) 0.0488(6) Uani 1 1 d U . .
O1 O 0.48701(18) 0.49838(16) 0.18128(12) 0.0381(5) Uani 1 1 d U . .
C7 C 0.7300(2) 0.6815(2) 0.2304(2) 0.0365(6) Uani 1 1 d U . .
C8 C 0.8700(2) 0.6813(2) 0.24012(19) 0.0362(6) Uani 1 1 d U . .
C10 C 0.9462(3) 0.6814(3) 0.3176(2) 0.0531(9) Uani 1 1 d U . .
H10 H 0.9101 0.6813 0.3638 0.064 Uiso 1 1 calc R . .
C9 C 0.9259(3) 0.6815(3) 0.1726(2) 0.0504(8) Uani 1 1 d U . .
H9 H 0.8764 0.6816 0.1200 0.060 Uiso 1 1 calc R . .
C1 C 0.5000 0.4463(3) 0.2500 0.0294(8) Uani 1 2 d SU . .
C2 C 0.5000 0.3074(3) 0.2500 0.0325(8) Uani 1 2 d SU . .
C3 C 0.4900(3) 0.2453(2) 0.17742(18) 0.0417(7) Uani 1 1 d U . .
H3A H 0.4830 0.2884 0.1284 0.050 Uiso 1 1 calc R . .
C5 C 0.5000 0.9166(3) 0.2500 0.0297(8) Uani 1 2 d SU . .
C6 C 0.5000 1.0534(3) 0.2500 0.0298(8) Uani 1 2 d SU . .
C4 C 0.4902(3) 0.1172(2) 0.17633(18) 0.0415(7) Uani 1 1 d U . .
H4 H 0.4838 0.0753 0.1269 0.050 Uiso 1 1 calc R . .
C11 C 0.3704(6) 0.5977(6) -0.0131(4) 0.0372(14) Uani 0.525(6) 1 d PU A 1
H11A H 0.4307 0.5365 -0.0037 0.045 Uiso 0.525(6) 1 calc PR A 1
C12 C 0.2941(8) 0.7791(7) 0.0247(5) 0.060(2) Uani 0.525(6) 1 d PU A 1
H12A H 0.3012 0.8448 0.0609 0.072 Uiso 0.525(6) 1 calc PR A 1
C13 C 0.2017(9) 0.7785(8) -0.0452(5) 0.070(2) Uani 0.525(6) 1 d PU A 1
H13A H 0.1456 0.8432 -0.0559 0.085 Uiso 0.525(6) 1 calc PR A 1
C14 C 0.2817(6) 0.5921(6) -0.0835(4) 0.0382(14) Uani 0.525(6) 1 d PU A 1
H14A H 0.2832 0.5277 -0.1198 0.046 Uiso 0.525(6) 1 calc PR A 1
C11' C 0.3118(10) 0.5797(8) 0.0137(6) 0.075(3) Uani 0.475(6) 1 d PU A 2
H11B H 0.3308 0.5082 0.0438 0.090 Uiso 0.475(6) 1 calc PR A 2
C12' C 0.3507(8) 0.7755(9) -0.0052(6) 0.060(2) Uani 0.475(6) 1 d PU A 2
H12B H 0.3938 0.8475 0.0111 0.072 Uiso 0.475(6) 1 calc PR A 2
C13' C 0.2639(9) 0.7767(9) -0.0775(5) 0.064(2) Uani 0.475(6) 1 d PU A 2
H13B H 0.2543 0.8463 -0.1101 0.077 Uiso 0.475(6) 1 calc PR A 2
C14' C 0.2198(11) 0.5755(8) -0.0566(6) 0.080(3) Uani 0.475(6) 1 d PU A 2
H14B H 0.1774 0.5030 -0.0726 0.096 Uiso 0.475(6) 1 calc PR A 2
N1 N 0.3763(2) 0.6823(2) 0.04142(14) 0.0355(5) Uani 1 1 d . . .
C15 C 0.1920(3) 0.6774(3) -0.10185(19) 0.0491(8) Uani 1 1 d U . .
C16 C 0.0914(3) 0.6762(3) -0.1779(2) 0.0546(9) Uani 1 1 d U . .
C18 C -0.1232(4) 0.6711(4) -0.2476(2) 0.0800(13) Uani 1 1 d U . .
H18 H -0.2074 0.6697 -0.2444 0.096 Uiso 1 1 calc R . .
C17 C -0.0320(4) 0.6681(5) -0.1757(2) 0.0816(13) Uani 1 1 d U . .
O5 O -0.0615(9) 0.7060(13) -0.0960(6) 0.146(5) Uani 0.525(6) 1 d PU A 1
C19 C -0.1851(10) 0.6890(12) -0.0924(7) 0.116(3) Uani 0.525(6) 1 d PU A 1
H19A H -0.1989 0.7158 -0.0399 0.173 Uiso 0.525(6) 1 calc PR A 1
H19B H -0.2057 0.6039 -0.0995 0.173 Uiso 0.525(6) 1 calc PR A 1
H19C H -0.2370 0.7353 -0.1352 0.173 Uiso 0.525(6) 1 calc PR A 1
O5' O -0.0527(8) 0.6184(8) -0.1023(5) 0.075(3) Uani 0.475(6) 1 d PU A 2
C19' C -0.1715(9) 0.5830(12) -0.0930(6) 0.092(2) Uani 0.475(6) 1 d PU A 2
H19D H -0.1669 0.5513 -0.0386 0.138 Uiso 0.475(6) 1 calc PR A 2
H19F H -0.2030 0.5211 -0.1327 0.138 Uiso 0.475(6) 1 calc PR A 2
H19G H -0.2265 0.6523 -0.1013 0.138 Uiso 0.475(6) 1 calc PR A 2
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
O3 Zn1 N1 110.55(10) . .
O3 Zn1 O1 89.81(8) . .
N1 Zn1 O1 100.15(9) . .
O3 Zn1 O2 89.54(8) . .
N1 Zn1 O2 99.67(9) . .
O1 Zn1 O2 159.06(8) . .
O3 Zn1 O4 158.92(9) . 2_655
N1 Zn1 O4 90.52(9) . 2_655
O1 Zn1 O4 86.48(8) . 2_655
O2 Zn1 O4 86.64(8) . 2_655
O3 Zn1 Zn1 93.21(7) . 2_655
N1 Zn1 Zn1 156.24(7) . 2_655
O1 Zn1 Zn1 79.58(6) . 2_655
O2 Zn1 Zn1 79.56(6) . 2_655
O4 Zn1 Zn1 65.72(6) 2_655 2_655
C7 O3 Zn1 111.62(19) . .
C5 O2 Zn1 127.37(19) . .
C7 O4 Zn1 144.8(2) . 2_655
C1 O1 Zn1 127.4(2) . .
O4 C7 O3 124.7(3) . .
O4 C7 C8 117.4(3) . .
O3 C7 C8 117.9(3) . .
C9 C8 C10 118.3(3) . .
C9 C8 C7 121.3(3) . .
C10 C8 C7 120.4(3) . .
C9 C10 C8 121.0(3) 2_755 .
C9 C10 H10 119.5 2_755 .
C8 C10 H10 119.5 . .
C10 C9 C8 120.7(3) 2_755 .
C10 C9 H9 119.7 2_755 .
C8 C9 H9 119.7 . .
O1 C1 O1 126.0(3) 2_655 .
O1 C1 C2 116.99(16) 2_655 .
O1 C1 C2 116.99(16) . .
C3 C2 C3 120.4(3) . 2_655
C3 C2 C1 119.81(17) . .
C3 C2 C1 119.81(17) 2_655 .
C2 C3 C4 120.6(3) . .
C2 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
O2 C5 O2 126.1(3) . 2_655
O2 C5 C6 116.97(16) . .
O2 C5 C6 116.97(16) 2_655 .
C4 C6 C4 119.8(3) 2_665 1_565
C4 C6 C5 120.11(16) 2_665 .
C4 C6 C5 120.11(16) 1_565 .
C6 C4 C3 119.4(3) 1_545 .
C6 C4 H4 120.3 1_545 .
C3 C4 H4 120.3 . .
N1 C11 C14 124.2(6) . .
N1 C11 H11A 117.9 . .
C14 C11 H11A 117.9 . .
C13 C12 N1 120.1(6) . .
C13 C12 H12A 119.9 . .
N1 C12 H12A 119.9 . .
C12 C13 C15 119.9(6) . .
C12 C13 H13A 120.1 . .
C15 C13 H13A 120.1 . .
C15 C14 C11 121.6(5) . .
C15 C14 H14A 119.2 . .
C11 C14 H14A 119.2 . .
N1 C11' C14' 123.7(8) . .
N1 C11' H11B 118.2 . .
C14' C11' H11B 118.2 . .
N1 C12' C13' 124.5(8) . .
N1 C12' H12B 117.8 . .
C13' C12' H12B 117.8 . .
C15 C13' C12' 120.7(7) . .
C15 C13' H13B 119.7 . .
C12' C13' H13B 119.7 . .
C15 C14' C11' 119.2(8) . .
C15 C14' H14B 120.4 . .
C11' C14' H14B 120.4 . .
C12' N1 C11 100.2(6) . .
C12' N1 C11' 115.0(6) . .
C11 N1 C11' 38.4(5) . .
C12' N1 C12 37.8(5) . .
C11 N1 C12 118.3(4) . .
C11' N1 C12 107.3(6) . .
C12' N1 Zn1 126.3(4) . .
C11 N1 Zn1 127.4(3) . .
C11' N1 Zn1 117.9(4) . .
C12 N1 Zn1 113.8(3) . .
C14 C15 C14' 39.1(5) . .
C14 C15 C13' 98.0(5) . .
C14' C15 C13' 116.6(5) . .
C14 C15 C13 115.6(4) . .
C14' C15 C13 107.1(6) . .
C13' C15 C13 39.4(5) . .
C14 C15 C16 124.2(4) . .
C14' C15 C16 120.5(4) . .
C13' C15 C16 122.7(4) . .
C13 C15 C16 120.1(4) . .
C18 C16 C17 117.5(3) 2_554 .
C18 C16 C15 119.5(3) 2_554 .
C17 C16 C15 122.7(3) . .
C16 C18 C17 121.0(4) 2_554 .
C16 C18 H18 119.5 2_554 .
C17 C18 H18 119.5 . .
C16 C17 C18 121.1(4) . .
C16 C17 O5' 112.7(5) . .
C18 C17 O5' 123.1(5) . .
C16 C17 O5 113.6(5) . .
C18 C17 O5 120.8(5) . .
O5' C17 O5 39.4(5) . .
C19 O5 C17 113.1(8) . .
O5 C19 H19A 109.5 . .
O5 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O5 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C19' O5' C17 121.7(8) . .
O5' C19' H19D 109.5 . .
O5' C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
O5' C19' H19G 109.5 . .
H19D C19' H19G 109.5 . .
H19F C19' H19G 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.024(2) .
Zn1 N1 2.037(2) .
Zn1 O1 2.0394(18) .
Zn1 O2 2.0403(18) .
Zn1 O4 2.112(2) 2_655
Zn1 Zn1 2.9782(6) 2_655
O3 C7 1.271(4) .
O2 C5 1.256(2) .
O4 C7 1.241(4) .
O4 Zn1 2.112(2) 2_655
O1 C1 1.258(2) .
C7 C8 1.502(4) .
C8 C9 1.380(5) .
C8 C10 1.383(4) .
C10 C9 1.372(4) 2_755
C10 H10 0.9300 .
C9 C10 1.372(4) 2_755
C9 H9 0.9300 .
C1 O1 1.258(2) 2_655
C1 C2 1.521(5) .
C2 C3 1.368(3) .
C2 C3 1.368(3) 2_655
C3 C4 1.404(4) .
C3 H3A 0.9300 .
C5 O2 1.256(2) 2_655
C5 C6 1.499(5) .
C6 C4 1.394(3) 2_665
C6 C4 1.394(3) 1_565
C4 C6 1.394(3) 1_545
C4 H4 0.9300 .
C11 N1 1.287(7) .
C11 C14 1.360(8) .
C11 H11A 0.9300 .
C12 C13 1.374(9) .
C12 N1 1.381(7) .
C12 H12A 0.9300 .
C13 C15 1.444(8) .
C13 H13A 0.9300 .
C14 C15 1.342(7) .
C14 H14A 0.9300 .
C11' N1 1.356(9) .
C11' C14' 1.378(11) .
C11' H11B 0.9300 .
C12' N1 1.277(9) .
C12' C13' 1.370(10) .
C12' H12B 0.9300 .
C13' C15 1.354(9) .
C13' H13B 0.9300 .
C14' C15 1.345(10) .
C14' H14B 0.9300 .
C15 C16 1.496(4) .
C16 C18 1.351(5) 2_554
C16 C17 1.357(6) .
C18 C16 1.351(5) 2_554
C18 C17 1.391(5) .
C18 H18 0.9300 .
C17 O5' 1.394(9) .
C17 O5 1.482(10) .
O5 C19 1.374(15) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O5' C19' 1.390(13) .
C19' H19D 0.9600 .
C19' H19F 0.9600 .
C19' H19G 0.9600 .
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_4
N1 Zn1 O3 C7 179.92(18) . .
O1 Zn1 O3 C7 -79.31(19) . .
O2 Zn1 O3 C7 79.76(19) . .
O4 Zn1 O3 C7 0.3(3) 2_655 .
Zn1 Zn1 O3 C7 0.24(18) 2_655 .
O3 Zn1 O2 C5 -95.76(17) . .
N1 Zn1 O2 C5 153.46(17) . .
O1 Zn1 O2 C5 -7.5(4) . .
O4 Zn1 O2 C5 63.51(17) 2_655 .
Zn1 Zn1 O2 C5 -2.41(15) 2_655 .
O3 Zn1 O1 C1 95.65(17) . .
N1 Zn1 O1 C1 -153.49(16) . .
O2 Zn1 O1 C1 7.4(3) . .
O4 Zn1 O1 C1 -63.59(16) 2_655 .
Zn1 Zn1 O1 C1 2.35(14) 2_655 .
Zn1 O4 C7 O3 -0.3(5) 2_655 .
Zn1 O4 C7 C8 179.8(2) 2_655 .
Zn1 O3 C7 O4 -0.1(4) . .
Zn1 O3 C7 C8 179.80(18) . .
O4 C7 C8 C9 179.9(3) . .
O3 C7 C8 C9 0.0(4) . .
O4 C7 C8 C10 -0.3(4) . .
O3 C7 C8 C10 179.8(3) . .
C9 C8 C10 C9 0.0(4) . 2_755
C7 C8 C10 C9 -179.9(3) . 2_755
C10 C8 C9 C10 0.1(4) . 2_755
C7 C8 C9 C10 180.0(3) . 2_755
Zn1 O1 C1 O1 -1.50(9) . 2_655
Zn1 O1 C1 C2 178.50(9) . .
O1 C1 C2 C3 -178.06(18) 2_655 .
O1 C1 C2 C3 1.94(18) . .
O1 C1 C2 C3 1.94(18) 2_655 2_655
O1 C1 C2 C3 -178.06(18) . 2_655
C3 C2 C3 C4 -0.2(2) 2_655 .
C1 C2 C3 C4 179.8(2) . .
Zn1 O2 C5 O2 1.54(10) . 2_655
Zn1 O2 C5 C6 -178.46(10) . .
O2 C5 C6 C4 177.93(18) . 2_665
O2 C5 C6 C4 -2.07(18) 2_655 2_665
O2 C5 C6 C4 -2.07(18) . 1_565
O2 C5 C6 C4 177.93(18) 2_655 1_565
C2 C3 C4 C6 0.3(4) . 1_545
N1 C12 C13 C15 -1.0(14) . .
N1 C11 C14 C15 0.5(10) . .
N1 C12' C13' C15 4.5(16) . .
N1 C11' C14' C15 0.9(18) . .
C13' C12' N1 C11 38.4(11) . .
C13' C12' N1 C11' 1.0(14) . .
C13' C12' N1 C12 -85.3(11) . .
C13' C12' N1 Zn1 -167.9(8) . .
C14 C11 N1 C12' -41.0(8) . .
C14 C11 N1 C11' 76.6(9) . .
C14 C11 N1 C12 -5.6(9) . .
C14 C11 N1 Zn1 165.6(5) . .
C14' C11' N1 C12' -3.7(15) . .
C14' C11' N1 C11 -77.8(13) . .
C14' C11' N1 C12 36.2(14) . .
C14' C11' N1 Zn1 166.2(9) . .
C13 C12 N1 C12' 74.2(10) . .
C13 C12 N1 C11 5.6(12) . .
C13 C12 N1 C11' -34.5(12) . .
C13 C12 N1 Zn1 -166.7(8) . .
O3 Zn1 N1 C12' -81.2(6) . .
O1 Zn1 N1 C12' -174.8(6) . .
O2 Zn1 N1 C12' 12.0(6) . .
O4 Zn1 N1 C12' 98.7(6) 2_655 .
Zn1 Zn1 N1 C12' 98.0(7) 2_655 .
O3 Zn1 N1 C11 65.6(4) . .
O1 Zn1 N1 C11 -28.0(4) . .
O2 Zn1 N1 C11 158.8(4) . .
O4 Zn1 N1 C11 -114.5(4) 2_655 .
Zn1 Zn1 N1 C11 -115.2(4) 2_655 .
O3 Zn1 N1 C11' 110.2(6) . .
O1 Zn1 N1 C11' 16.6(6) . .
O2 Zn1 N1 C11' -156.6(6) . .
O4 Zn1 N1 C11' -69.9(6) 2_655 .
Zn1 Zn1 N1 C11' -70.6(7) 2_655 .
O3 Zn1 N1 C12 -122.9(5) . .
O1 Zn1 N1 C12 143.5(5) . .
O2 Zn1 N1 C12 -29.7(5) . .
O4 Zn1 N1 C12 57.0(5) 2_655 .
Zn1 Zn1 N1 C12 56.3(6) 2_655 .
C11 C14 C15 C14' -81.7(9) . .
C11 C14 C15 C13' 41.2(8) . .
C11 C14 C15 C13 4.2(9) . .
C11 C14 C15 C16 -179.6(5) . .
C11' C14' C15 C14 72.8(11) . .
C11' C14' C15 C13' 4.5(15) . .
C11' C14' C15 C13 -36.9(14) . .
C11' C14' C15 C16 -179.2(8) . .
C12' C13' C15 C14 -43.4(11) . .
C12' C13' C15 C14' -7.1(14) . .
C12' C13' C15 C13 77.7(10) . .
C12' C13' C15 C16 176.7(8) . .
C12 C13 C15 C14 -3.8(12) . .
C12 C13 C15 C14' 37.4(13) . .
C12 C13 C15 C13' -74.0(10) . .
C12 C13 C15 C16 179.8(7) . .
C14 C15 C16 C18 -55.5(6) . 2_554
C14' C15 C16 C18 -102.0(8) . 2_554
C13' C15 C16 C18 74.1(8) . 2_554
C13 C15 C16 C18 120.5(7) . 2_554
C14 C15 C16 C17 117.9(6) . .
C14' C15 C16 C17 71.4(9) . .
C13' C15 C16 C17 -112.4(7) . .
C13 C15 C16 C17 -66.0(8) . .
C18 C16 C17 C18 -8.5(6) 2_554 .
C15 C16 C17 C18 178.0(4) . .
C18 C16 C17 O5' 152.0(5) 2_554 .
C15 C16 C17 O5' -21.6(7) . .
C18 C16 C17 O5 -165.0(7) 2_554 .
C15 C16 C17 O5 21.4(8) . .
C16 C18 C17 C16 3.3(7) 2_554 .
C16 C18 C17 O5' -155.1(6) 2_554 .
C16 C18 C17 O5 158.2(8) 2_554 .
C16 C17 O5 C19 -175.5(8) . .
C18 C17 O5 C19 27.9(13) . .
O5' C17 O5 C19 -78.0(13) . .
C16 C17 O5' C19' -168.9(8) . .
C18 C17 O5' C19' -8.8(12) . .
O5 C17 O5' C19' 91.0(14) . .
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 -0.001 0.000 0.000 551 124 ' '
