#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:56:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180523 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/92/7219217.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_7219217
loop_
_publ_author_name
'Safarifard, Vahid'
'Beheshti, Saeideh'
'Morsali, Ali'
_publ_section_title
;
 An interpenetrating amine-functionalized metal--organic framework as an
 efficient and reusable catalyst for the selective synthesis of
 tetrahydro-chromenes
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1680
_journal_paper_doi               10.1039/C4CE02141J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C23 H22 N6 O5 Zn'
_chemical_formula_weight         527.84
_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
_audit_update_record
;
2014-09-23 deposited with the CCDC.
2014-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.567(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.655(3)
_cell_length_b                   16.561(3)
_cell_length_c                   21.200(3)
_cell_measurement_reflns_used    4405
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      5.05
_cell_volume                     4732.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      180(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8546
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.7731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0805
_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)+(0.0313P)²+48.6600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                2844
_reflns_number_total             4534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02141j2.cif
_cod_data_source_block           sk32a
_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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219217.cif.
;
_cod_original_cell_volume        4732.6(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219217
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
Zn1 Zn 0.41880(5) 0.59339(5) 0.43972(4) 0.0261(2) Uani 1 1 d . . .
O1 O 0.3863(3) 0.4762(3) 0.4097(2) 0.0357(11) Uani 1 1 d . . .
O2 O 0.4945(3) 0.3742(3) 0.4548(2) 0.0344(11) Uani 1 1 d . . .
O3 O 0.1087(4) 0.2287(3) 0.0971(3) 0.0550(15) Uani 1 1 d . . .
O4 O 0.1783(4) 0.1265(4) 0.1703(3) 0.0523(15) Uani 1 1 d . . .
N1 N 0.5432(4) 0.5934(4) 0.4219(3) 0.0319(12) Uani 1 1 d . . .
N2 N 0.8801(4) 0.5975(4) 0.4484(4) 0.0484(17) Uani 1 1 d . . .
N3 N 0.9558(5) 0.5760(4) 0.4327(4) 0.0499(18) Uani 1 1 d . . .
N4 N 1.2932(4) 0.5915(3) 0.4568(3) 0.0324(12) Uani 1 1 d . . .
N5A N 0.2411(9) 0.4674(7) 0.2623(6) 0.043(4) Uani 0.502(14) 1 d P A 1
H5AA H 0.2746 0.5055 0.2945 0.051 Uiso 0.502(14) 1 calc PR A 1
H5AB H 0.1895 0.4802 0.2195 0.051 Uiso 0.502(14) 1 calc PR A 1
N5B N 0.1315(11) 0.3820(9) 0.1623(6) 0.065(5) Uani 0.498(14) 1 d P A 2
H5BA H 0.0853 0.3565 0.1234 0.078 Uiso 0.498(14) 1 calc PR A 2
H5BB H 0.1286 0.4347 0.1657 0.078 Uiso 0.498(14) 1 calc PR A 2
C1 C 0.4148(4) 0.4064(4) 0.4063(3) 0.0273(13) Uani 1 1 d . . .
C2 C 0.3473(5) 0.3560(4) 0.3422(4) 0.0305(15) Uani 1 1 d . A .
C3 C 0.2688(5) 0.3897(4) 0.2785(4) 0.0351(17) Uani 1 1 d . . .
C4 C 0.2084(5) 0.3390(5) 0.2182(4) 0.0423(19) Uani 1 1 d . A .
C5 C 0.2257(5) 0.2567(4) 0.2232(3) 0.0350(17) Uani 1 1 d . . .
C6 C 0.3031(6) 0.2239(5) 0.2877(4) 0.0435(19) Uani 1 1 d . A .
H6A H 0.3142 0.1673 0.2915 0.052 Uiso 1 1 calc R . .
C7 C 0.3635(5) 0.2733(4) 0.3458(4) 0.0372(17) Uani 1 1 d . . .
H7A H 0.4171 0.2505 0.3889 0.045 Uiso 1 1 calc R A .
C8 C 0.1668(5) 0.2013(5) 0.1591(4) 0.0438(19) Uani 1 1 d . . .
C9 C 0.5427(5) 0.5448(4) 0.3717(4) 0.0369(17) Uani 1 1 d . . .
H9A H 0.4839 0.5155 0.3404 0.044 Uiso 1 1 calc R . .
C10 C 0.6246(5) 0.5348(4) 0.3631(4) 0.0414(18) Uani 1 1 d . . .
H10A H 0.6214 0.4998 0.3265 0.050 Uiso 1 1 calc R . .
C11 C 0.7101(5) 0.5768(4) 0.4089(4) 0.0386(18) Uani 1 1 d . . .
C12 C 0.7107(5) 0.6301(5) 0.4599(4) 0.0417(18) Uani 1 1 d . . .
H12A H 0.7679 0.6612 0.4910 0.050 Uiso 1 1 calc R . .
C13 C 0.6246(5) 0.6364(4) 0.4639(4) 0.0368(17) Uani 1 1 d . . .
H13A H 0.6242 0.6730 0.4983 0.044 Uiso 1 1 calc R . .
C14 C 0.7993(6) 0.5643(5) 0.4035(5) 0.051(2) Uani 1 1 d . . .
H14A H 0.7958 0.5309 0.3658 0.061 Uiso 1 1 calc R . .
C15 C 1.0353(6) 0.6132(5) 0.4748(5) 0.049(2) Uani 1 1 d . . .
H15A H 1.0372 0.6488 0.5107 0.059 Uiso 1 1 calc RD . .
C16 C 1.1251(5) 0.6029(4) 0.4698(4) 0.0406(18) Uani 1 1 d . . .
C17 C 1.1269(5) 0.5524(5) 0.4187(5) 0.046(2) Uani 1 1 d . . .
H17A H 1.0705 0.5206 0.3873 0.055 Uiso 1 1 calc R . .
C18 C 1.2111(5) 0.5484(5) 0.4137(4) 0.0435(19) Uani 1 1 d . . .
H18A H 1.2110 0.5135 0.3782 0.052 Uiso 1 1 calc R . .
C19 C 1.2916(6) 0.6387(5) 0.5069(4) 0.0455(19) Uani 1 1 d . . .
H19A H 1.3495 0.6685 0.5392 0.055 Uiso 1 1 calc R . .
C20 C 1.2088(5) 0.6461(3) 0.5136(4) 0.050(2) Uani 1 1 d . . .
H20A H 1.2102 0.6818 0.5492 0.060 Uiso 1 1 calc R . .
O1A O 1.0000(5) 0.4455(3) 0.2500(4) 0.1082(17) Uani 1 2 d SRD . .
N1A N 1.0000(5) 0.3156(3) 0.2500(4) 0.1082(17) Uani 1 2 d SRD . .
C1A C 1.0441(5) 0.3788(3) 0.2872(4) 0.1082(17) Uani 0.50 1 d PRD . .
C2A C 0.9099(5) 0.3166(3) 0.1605(4) 0.1082(17) Uani 0.50 1 d PRD . .
C3A C 1.0000(5) 0.2262(3) 0.2500(4) 0.1082(17) Uani 1 2 d SRD . .
O1B O 0.5000(5) 0.3947(3) 0.2500(4) 0.1082(17) Uani 1 2 d SRD . .
N1B N 0.5000(5) 0.2627(3) 0.2500(4) 0.1082(17) Uani 1 2 d SRD . .
C1B C 0.4474(5) 0.3290(3) 0.2150(4) 0.1082(17) Uani 0.50 1 d PRD . .
C2B C 0.5871(5) 0.2489(3) 0.3263(4) 0.1082(17) Uani 0.50 1 d PRD . .
C3B C 0.4583(5) 0.1791(3) 0.2159(4) 0.1082(17) Uani 0.50 1 d PRD . .
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 Zn1 O1 121.64(19) 5_666 .
O2 Zn1 O4 149.3(2) 5_666 4
O1 Zn1 O4 88.7(2) . 4
O2 Zn1 N1 92.06(19) 5_666 .
O1 Zn1 N1 92.9(2) . .
O4 Zn1 N1 90.8(2) 4 .
O2 Zn1 N4 88.5(2) 5_666 1_455
O1 Zn1 N4 86.2(2) . 1_455
O4 Zn1 N4 89.0(2) 4 1_455
N1 Zn1 N4 179.1(2) . 1_455
O2 Zn1 O3 91.22(19) 5_666 4
O1 Zn1 O3 147.02(18) . 4
O4 Zn1 O3 58.3(2) 4 4
N1 Zn1 O3 88.3(2) . 4
N4 Zn1 O3 92.3(2) 1_455 4
O2 Zn1 C8 120.1(2) 5_666 4
O1 Zn1 C8 118.0(2) . 4
O4 Zn1 C8 29.3(2) 4 4
N1 Zn1 C8 90.0(2) . 4
N4 Zn1 C8 90.3(2) 1_455 4
O3 Zn1 C8 29.0(2) 4 4
C1 O1 Zn1 149.5(4) . .
C1 O2 Zn1 128.4(4) . 5_666
C8 O3 Zn1 85.2(5) . 4_545
C8 O4 Zn1 95.4(5) . 4_545
C13 N1 C9 118.2(6) . .
C13 N1 Zn1 121.6(5) . .
C9 N1 Zn1 119.9(5) . .
C14 N2 N3 110.4(7) . .
C15 N3 N2 110.5(7) . .
C19 N4 C18 117.0(6) . .
C19 N4 Zn1 120.8(5) . 1_655
C18 N4 Zn1 122.0(5) . 1_655
C3 N5A H5AA 120.0 . .
C3 N5A H5AB 120.0 . .
H5AA N5A H5AB 120.0 . .
C4 N5B H5BA 120.0 . .
C4 N5B H5BB 120.0 . .
H5BA N5B H5BB 120.0 . .
O1 C1 O2 125.1(6) . .
O1 C1 C2 117.5(6) . .
O2 C1 C2 117.2(6) . .
C7 C2 C3 119.5(6) . .
C7 C2 C1 118.6(6) . .
C3 C2 C1 121.8(6) . .
N5A C3 C2 129.7(8) . .
N5A C3 C4 110.9(7) . .
C2 C3 C4 119.4(6) . .
C5 C4 N5B 128.6(9) . .
C5 C4 C3 120.0(7) . .
N5B C4 C3 111.1(9) . .
C4 C5 C6 119.8(7) . .
C4 C5 C8 121.7(7) . .
C6 C5 C8 118.4(7) . .
C7 C6 C5 120.3(7) . .
C7 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C6 C7 C2 120.9(7) . .
C6 C7 H7A 119.5 . .
C2 C7 H7A 119.5 . .
O3 C8 O4 121.1(7) . .
O3 C8 C5 121.0(8) . .
O4 C8 C5 117.9(7) . .
O3 C8 Zn1 65.8(4) . 4_545
O4 C8 Zn1 55.3(4) . 4_545
C5 C8 Zn1 172.9(6) . 4_545
N1 C9 C10 123.0(7) . .
N1 C9 H9A 118.5 . .
C10 C9 H9A 118.5 . .
C11 C10 C9 118.5(7) . .
C11 C10 H10A 120.7 . .
C9 C10 H10A 120.7 . .
C10 C11 C12 119.1(6) . .
C10 C11 C14 119.7(7) . .
C12 C11 C14 121.2(7) . .
C11 C12 C13 118.0(7) . .
C11 C12 H12A 121.0 . .
C13 C12 H12A 121.0 . .
N1 C13 C12 123.0(7) . .
N1 C13 H13A 118.5 . .
C12 C13 H13A 118.5 . .
N2 C14 C11 120.5(8) . .
N2 C14 H14A 119.7 . .
C11 C14 H14A 119.7 . .
N3 C15 C16 121.7(8) . .
N3 C15 H15A 119.1 . .
C16 C15 H15A 119.1 . .
C20 C16 C17 117.2(6) . .
C20 C16 C15 120.8(7) . .
C17 C16 C15 121.9(7) . .
C18 C17 C16 119.5(7) . .
C18 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
N4 C18 C17 123.1(7) . .
N4 C18 H18A 118.5 . .
C17 C18 H18A 118.5 . .
N4 C19 C20 122.4(7) . .
N4 C19 H19A 118.8 . .
C20 C19 H19A 118.8 . .
C16 C20 C19 120.8(6) . .
C16 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C1A O1A C1A 67.5(5) 2_755 .
C1A N1A C1A 70.4(5) . 2_755
C1A N1A C3A 144.8 . .
C1A N1A C3A 144.8(5) 2_755 .
C1A N1A C2A 124.3 . .
C1A N1A C2A 54.6(5) 2_755 .
C3A N1A C2A 90.5 . .
C1A N1A C2A 54.6 . 2_755
C1A N1A C2A 124.3(5) 2_755 2_755
C3A N1A C2A 90.5 . 2_755
C2A N1A C2A 178.91(8) . 2_755
N1A C1A O1A 111.1 . .
N1A C1A C2A 77.7(4) . 2_755
O1A C1A C2A 167.3(5) . 2_755
N1A C1A C1A 54.8 . 2_755
O1A C1A C1A 56.3 . 2_755
C2A C1A C1A 131.7(4) 2_755 2_755
C1A C2A N1A 47.7(4) 2_755 .
C1B O1B C1B 71.2(4) . 2_655
C1B N1B C1B 70.7(4) 2_655 .
C1B N1B C2B 132.7(6) 2_655 2_655
C1B N1B C2B 64.35(10) . 2_655
C1B N1B C2B 64.3(5) 2_655 .
C1B N1B C2B 132.7 . .
C2B N1B C2B 162.69(8) 2_655 .
C1B N1B C3B 169.6(5) 2_655 .
C1B N1B C3B 118.6 . .
C2B N1B C3B 55.10(8) 2_655 .
C2B N1B C3B 107.6 . .
C1B N1B C3B 118.6(9) 2_655 2_655
C1B N1B C3B 169.5(4) . 2_655
C2B N1B C3B 107.6(4) 2_655 2_655
C2B N1B C3B 55.1(4) . 2_655
C3B N1B C3B 52.6(4) . 2_655
O1B C1B N1B 109.1 . .
O1B C1B C2B 164.1(5) . 2_655
N1B C1B C2B 63.1(4) . 2_655
O1B C1B C1B 54.4 . 2_655
N1B C1B C1B 54.7 . 2_655
C2B C1B C1B 116.1(5) 2_655 2_655
C3B C2B N1B 63.6(4) 2_655 .
C3B C2B C1B 115.4(8) 2_655 2_655
N1B C2B C1B 52.6(4) . 2_655
C3B C3B C2B 124.8(4) 2_655 2_655
C3B C3B N1B 63.7 2_655 .
C2B C3B N1B 61.3(4) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.012(4) 5_666
Zn1 O1 2.025(5) .
Zn1 O4 2.108(5) 4
Zn1 N1 2.164(5) .
Zn1 N4 2.172(5) 1_455
Zn1 O3 2.339(6) 4
Zn1 C8 2.554(7) 4
O1 C1 1.255(8) .
O2 C1 1.261(7) .
O2 Zn1 2.012(4) 5_666
O3 C8 1.243(9) .
O3 Zn1 2.339(6) 4_545
O4 C8 1.257(9) .
O4 Zn1 2.108(5) 4_545
N1 C13 1.330(8) .
N1 C9 1.331(8) .
N2 C14 1.258(10) .
N2 N3 1.428(8) .
N3 C15 1.263(10) .
N4 C19 1.329(9) .
N4 C18 1.343(8) .
N4 Zn1 2.172(5) 1_655
N5A C3 1.346(13) .
N5A H5AA 0.8800 .
N5A H5AB 0.8800 .
N5B C4 1.381(15) .
N5B H5BA 0.8800 .
N5B H5BB 0.8800 .
C1 C2 1.483(8) .
C2 C7 1.388(9) .
C2 C3 1.399(9) .
C3 C4 1.415(10) .
C4 C5 1.384(10) .
C5 C6 1.396(10) .
C5 C8 1.504(9) .
C6 C7 1.377(9) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 Zn1 2.554(7) 4_545
C9 C10 1.393(9) .
C9 H9A 0.9500 .
C10 C11 1.377(10) .
C10 H10A 0.9500 .
C11 C12 1.393(10) .
C11 C14 1.473(10) .
C12 C13 1.397(10) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.473(10) .
C15 H15A 0.9500 .
C16 C20 1.362(9) .
C16 C17 1.379(10) .
C17 C18 1.376(10) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.379(9) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
O1A C1A 1.329(7) 2_755
O1A C1A 1.3290 .
N1A C1A 1.2809 .
N1A C1A 1.281(7) 2_755
N1A C3A 1.4812 .
N1A C2A 1.6934 .
N1A C2A 1.693(13) 2_755
C1A C2A 1.413(9) 2_755
C1A C1A 1.477(13) 2_755
C2A C1A 1.413(9) 2_755
O1B C1B 1.3384 .
O1B C1B 1.338(7) 2_655
N1B C1B 1.346(7) 2_655
N1B C1B 1.3463 .
N1B C2B 1.511(13) 2_655
N1B C2B 1.5111 .
N1B C3B 1.5439 .
N1B C3B 1.544(6) 2_655
C1B C2B 1.528(6) 2_655
C1B C1B 1.557(13) 2_655
C2B C3B 1.413(7) 2_655
C2B C1B 1.528(6) 2_655
C3B C3B 1.368(13) 2_655
C3B C2B 1.413(7) 2_655
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
O2 Zn1 O1 C1 -62.4(9) 5_666 .
O4 Zn1 O1 C1 122.5(9) 4 .
N1 Zn1 O1 C1 31.8(9) . .
N4 Zn1 O1 C1 -148.4(9) 1_455 .
O3 Zn1 O1 C1 123.1(8) 4 .
C8 Zn1 O1 C1 123.3(9) 4 .
O2 Zn1 N1 C13 -23.3(5) 5_666 .
O1 Zn1 N1 C13 -145.2(5) . .
O4 Zn1 N1 C13 126.1(5) 4 .
N4 Zn1 N1 C13 -156(14) 1_455 .
O3 Zn1 N1 C13 67.8(5) 4 .
C8 Zn1 N1 C13 96.8(5) 4 .
O2 Zn1 N1 C9 151.1(5) 5_666 .
O1 Zn1 N1 C9 29.3(5) . .
O4 Zn1 N1 C9 -59.4(5) 4 .
N4 Zn1 N1 C9 18(14) 1_455 .
O3 Zn1 N1 C9 -117.7(5) 4 .
C8 Zn1 N1 C9 -88.8(5) 4 .
C14 N2 N3 C15 175.9(7) . .
Zn1 O1 C1 O2 36.8(13) . .
Zn1 O1 C1 C2 -146.8(7) . .
Zn1 O2 C1 O1 18.0(9) 5_666 .
Zn1 O2 C1 C2 -158.5(4) 5_666 .
O1 C1 C2 C7 -163.3(6) . .
O2 C1 C2 C7 13.5(9) . .
O1 C1 C2 C3 17.4(9) . .
O2 C1 C2 C3 -165.8(6) . .
C7 C2 C3 N5A -178.0(10) . .
C1 C2 C3 N5A 1.3(13) . .
C7 C2 C3 C4 -1.2(10) . .
C1 C2 C3 C4 178.2(6) . .
N5A C3 C4 C5 179.0(8) . .
C2 C3 C4 C5 1.5(11) . .
N5A C3 C4 N5B -6.3(12) . .
C2 C3 C4 N5B 176.3(9) . .
N5B C4 C5 C6 -174.0(10) . .
C3 C4 C5 C6 -0.3(11) . .
N5B C4 C5 C8 9.6(14) . .
C3 C4 C5 C8 -176.7(6) . .
C4 C5 C6 C7 -1.3(11) . .
C8 C5 C6 C7 175.2(7) . .
C5 C6 C7 C2 1.7(11) . .
C3 C2 C7 C6 -0.4(11) . .
C1 C2 C7 C6 -179.8(6) . .
Zn1 O3 C8 O4 -1.8(7) 4_545 .
Zn1 O3 C8 C5 178.1(6) 4_545 .
Zn1 O4 C8 O3 2.0(8) 4_545 .
Zn1 O4 C8 C5 -177.9(5) 4_545 .
C4 C5 C8 O3 8.7(11) . .
C6 C5 C8 O3 -167.8(7) . .
C4 C5 C8 O4 -171.4(7) . .
C6 C5 C8 O4 12.1(10) . .
C4 C5 C8 Zn1 175(4) . 4_545
C6 C5 C8 Zn1 -2(5) . 4_545
C13 N1 C9 C10 2.2(10) . .
Zn1 N1 C9 C10 -172.4(5) . .
N1 C9 C10 C11 0.5(11) . .
C9 C10 C11 C12 -2.7(11) . .
C9 C10 C11 C14 177.0(7) . .
C10 C11 C12 C13 2.2(10) . .
C14 C11 C12 C13 -177.5(7) . .
C9 N1 C13 C12 -2.8(10) . .
Zn1 N1 C13 C12 171.8(5) . .
C11 C12 C13 N1 0.6(11) . .
N3 N2 C14 C11 179.4(6) . .
C10 C11 C14 N2 -174.7(7) . .
C12 C11 C14 N2 5.0(12) . .
N2 N3 C15 C16 -179.2(6) . .
N3 C15 C16 C20 177.2(7) . .
N3 C15 C16 C17 0.3(12) . .
C20 C16 C17 C18 -0.6(11) . .
C15 C16 C17 C18 176.4(7) . .
C19 N4 C18 C17 1.1(11) . .
Zn1 N4 C18 C17 -173.4(6) 1_655 .
C16 C17 C18 N4 0.2(12) . .
C18 N4 C19 C20 -2.1(11) . .
Zn1 N4 C19 C20 172.4(5) 1_655 .
C17 C16 C20 C19 -0.4(10) . .
C15 C16 C20 C19 -177.4(7) . .
N4 C19 C20 C16 1.8(11) . .
C1A N1A C1A O1A 0.0(6) 2_755 .
C3A N1A C1A O1A 180.0 . .
C2A N1A C1A O1A 9.4 . .
C2A N1A C1A O1A -170.4(5) 2_755 .
C1A N1A C1A C2A 170.4(12) 2_755 2_755
C3A N1A C1A C2A -9.6(5) . 2_755
C2A N1A C1A C2A 179.9(5) . 2_755
C3A N1A C1A C1A 180.0(6) . 2_755
C2A N1A C1A C1A 9.4(6) . 2_755
C2A N1A C1A C1A -170.4(12) 2_755 2_755
C1A O1A C1A N1A 0.0(6) 2_755 .
C1A O1A C1A C2A -132(3) 2_755 2_755
C1A N1A C2A C1A -10.9(7) . 2_755
C3A N1A C2A C1A 174.5(7) . 2_755
C2A N1A C2A C1A -5(22) 2_755 2_755
C1B O1B C1B N1B 0.0(6) 2_655 .
C1B O1B C1B C2B -57.6(13) 2_655 2_655
C1B N1B C1B O1B 0.0(6) 2_655 .
C2B N1B C1B O1B -165.0(6) 2_655 .
C2B N1B C1B O1B 18.5 . .
C3B N1B C1B O1B -174.8 . .
C3B N1B C1B O1B 154(3) 2_655 .
C1B N1B C1B C2B 165.0(11) 2_655 2_655
C2B N1B C1B C2B -176.5(5) . 2_655
C3B N1B C1B C2B -9.8(5) . 2_655
C3B N1B C1B C2B -41(2) 2_655 2_655
C2B N1B C1B C1B -165.0(11) 2_655 2_655
C2B N1B C1B C1B 18.5(6) . 2_655
C3B N1B C1B C1B -174.8(6) . 2_655
C3B N1B C1B C1B 154(3) 2_655 2_655
C1B N1B C2B C3B -169.5(12) 2_655 2_655
C1B N1B C2B C3B 171.1(6) . 2_655
C2B N1B C2B C3B 1.8(11) 2_655 2_655
C3B N1B C2B C3B 3.4(6) . 2_655
C1B N1B C2B C1B -19.4(6) . 2_655
C2B N1B C2B C1B 171(2) 2_655 2_655
C3B N1B C2B C1B 172.8(6) . 2_655
C3B N1B C2B C1B 169.5(12) 2_655 2_655
C1B N1B C3B C3B 35(3) 2_655 2_655
C1B N1B C3B C3B -173.2(6) . 2_655
C2B N1B C3B C3B 176.0(12) 2_655 2_655
C2B N1B C3B C3B -3.5(6) . 2_655
C1B N1B C3B C2B -141(4) 2_655 2_655
C1B N1B C3B C2B 10.8(6) . 2_655
C2B N1B C3B C2B -179.4(6) . 2_655
C3B N1B C3B C2B -176.0(12) 2_655 2_655
