#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:40:17 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346017.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_4346017
loop_
_publ_author_name
'Tan, Bin'
'Chen, Cheng'
'Cai, Li-Xuan'
'Zhang, Ya-Jun'
'Huang, Xiao-Ying'
'Zhang, Jie'
_publ_section_title
;
 Introduction of lewis acidic and redox-active sites into a porous
 framework for ammonia capture with visual color response.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3456
_journal_page_last               3461
_journal_paper_doi               10.1021/acs.inorgchem.5b00023
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C43 H51 N4 O24 Zn2'
_chemical_formula_sum            'C43 H51 N4 O24 Zn2'
_chemical_formula_weight         1138.62
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 92.023(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3404(2)
_cell_length_b                   29.1741(7)
_cell_length_c                   14.8727(3)
_cell_measurement_reflns_used    5321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7360
_cell_measurement_theta_min      3.2980
_cell_volume                     4917.51(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9519
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4763
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0512
_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)+(0.0300P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                4417
_reflns_number_total             4763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00023_si_002.cif
_cod_data_source_block           compound-1
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               4346017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.85584(3) 0.324976(15) 0.58460(3) 0.04232(13) Uani 1 1 d . . .
O1 O 0.8042(2) 0.31079(9) 0.46082(16) 0.0550(6) Uani 1 1 d . . .
O2 O 0.7891(3) 0.23716(11) 0.49382(18) 0.0727(8) Uani 1 1 d . . .
O3 O 0.4810(2) 0.21746(9) 0.12069(17) 0.0547(6) Uani 1 1 d . . .
O4 O 0.4654(2) 0.19094(10) 0.25856(19) 0.0667(7) Uani 1 1 d . . .
O5 O 0.9291(2) 0.38605(9) 0.58447(17) 0.0601(6) Uani 1 1 d . . .
O6 O 0.7743(4) 0.41106(11) 0.5038(3) 0.1059(14) Uani 1 1 d . . .
N1 N 0.6991(2) 0.32969(14) 0.64858(19) 0.0654(9) Uani 1 1 d D . .
N2 N 0.1425(3) 0.38527(11) 0.8111(2) 0.0630(8) Uani 1 1 d . . .
C1 C 0.6013(5) 0.3248(4) 0.5972(5) 0.062(2) Uani 0.478(8) 1 d PDU A 1
H1A H 0.6067 0.3134 0.5391 0.074 Uiso 0.478(8) 1 calc PR A 1
C2 C 0.4922(6) 0.3364(4) 0.6284(4) 0.060(2) Uani 0.478(8) 1 d PDU A 1
H2A H 0.4263 0.3351 0.5894 0.072 Uiso 0.478(8) 1 calc PR A 1
C4 C 0.5780(8) 0.3420(5) 0.7709(9) 0.067(3) Uani 0.478(8) 1 d PDU A 1
H4A H 0.5714 0.3432 0.8330 0.080 Uiso 0.478(8) 1 calc PR A 1
C5 C 0.6868(13) 0.3325(5) 0.7362(5) 0.068(3) Uani 0.478(8) 1 d PDU A 1
H5A H 0.7519 0.3281 0.7750 0.081 Uiso 0.478(8) 1 calc PR A 1
C1B C 0.6213(7) 0.3595(4) 0.6047(6) 0.077(2) Uani 0.522(8) 1 d PDU A 2
H1B H 0.6447 0.3731 0.5517 0.093 Uiso 0.522(8) 1 calc PR A 2
C2B C 0.5102(7) 0.3702(4) 0.6354(5) 0.074(2) Uani 0.522(8) 1 d PDU A 2
H2D H 0.4593 0.3899 0.6036 0.088 Uiso 0.522(8) 1 calc PR A 2
C4B C 0.5618(8) 0.3254(4) 0.7654(8) 0.063(3) Uani 0.522(8) 1 d PDU A 2
H4B H 0.5454 0.3145 0.8223 0.076 Uiso 0.522(8) 1 calc PR A 2
C5B C 0.6698(11) 0.3171(4) 0.7292(5) 0.060(3) Uani 0.522(8) 1 d PDU A 2
H5B H 0.7259 0.3015 0.7646 0.072 Uiso 0.522(8) 1 calc PR A 2
C3 C 0.4788(3) 0.34984(14) 0.7167(2) 0.0559(9) Uani 1 1 d D . .
C6 C 0.3615(3) 0.36190(13) 0.7511(2) 0.0524(8) Uani 1 1 d . A .
C7 C 0.2724(3) 0.37753(15) 0.6926(3) 0.0602(9) Uani 1 1 d . . .
H7A H 0.2863 0.3804 0.6316 0.072 Uiso 1 1 calc R A .
C8 C 0.1650(3) 0.38875(15) 0.7236(3) 0.0646(10) Uani 1 1 d . A .
H8A H 0.1061 0.3990 0.6834 0.078 Uiso 1 1 calc R . .
C9 C 0.2255(4) 0.36981(15) 0.8692(3) 0.0692(11) Uani 1 1 d . A .
H9A H 0.2086 0.3671 0.9297 0.083 Uiso 1 1 calc R . .
C10 C 0.3358(4) 0.35784(15) 0.8413(3) 0.0647(10) Uani 1 1 d . . .
H10A H 0.3927 0.3471 0.8827 0.078 Uiso 1 1 calc R A .
C11 C 0.0253(4) 0.40037(15) 0.8426(4) 0.0786(14) Uani 1 1 d . . .
H11A H 0.0131 0.3885 0.9025 0.094 Uiso 1 1 calc R . .
H11B H -0.0370 0.3887 0.8025 0.094 Uiso 1 1 calc R . .
C12 C 0.0216(3) 0.45239(14) 0.8440(3) 0.0645(10) Uani 1 1 d . . .
C13 C 0.0873(5) 0.47634(16) 0.9083(4) 0.0840(13) Uani 1 1 d . . .
H13A H 0.1318 0.4605 0.9518 0.101 Uiso 1 1 calc R . .
C14 C -0.0433(4) 0.47632(16) 0.7810(4) 0.0858(14) Uani 1 1 d . . .
H14A H -0.0881 0.4606 0.7375 0.103 Uiso 1 1 calc R . .
C15 C 0.7936(3) 0.26910(13) 0.4400(2) 0.0482(7) Uani 1 1 d . . .
C16 C 0.7767(3) 0.25887(11) 0.3406(2) 0.0433(7) Uani 1 1 d . . .
C17 C 0.6682(3) 0.24032(11) 0.3135(2) 0.0454(7) Uani 1 1 d . . .
H17A H 0.6135 0.2336 0.3567 0.054 Uiso 1 1 calc R . .
C18 C 0.6397(3) 0.23159(11) 0.2237(2) 0.0423(7) Uani 1 1 d . . .
C19 C 0.5194(3) 0.21167(11) 0.2004(2) 0.0466(7) Uani 1 1 d . . .
C20 C 0.8746(5) 0.41519(14) 0.5344(3) 0.0740(13) Uani 1 1 d . . .
C21 C 0.9425(5) 0.45861(13) 0.5144(3) 0.0782(15) Uani 1 1 d . . .
C22 C 0.8847(8) 0.5000 0.5268(4) 0.081(2) Uani 1 2 d S . .
H22A H 0.8065 0.5000 0.5436 0.097 Uiso 1 2 calc SR . .
O1W O 1.0000 0.18468(18) 0.5000 0.0899(14) Uani 1 2 d SD . .
H1 H 0.944(4) 0.2031(16) 0.500(5) 0.135 Uiso 1 1 d D . .
O2W O 0.6291(7) 0.17458(19) 0.5564(4) 0.166(3) Uani 1 1 d D . .
H2B H 0.577(7) 0.182(3) 0.591(6) 0.249 Uiso 1 1 d D . .
H2C H 0.672(7) 0.196(2) 0.541(7) 0.249 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 O1 108.44(10) 8 .
O3 Zn1 O5 105.86(11) 8 .
O1 Zn1 O5 107.65(11) . .
O3 Zn1 N1 123.42(13) 8 .
O1 Zn1 N1 102.44(11) . .
O5 Zn1 N1 108.23(14) . .
C15 O1 Zn1 117.3(2) . .
C19 O3 Zn1 113.5(2) . 8_454
C20 O5 Zn1 114.1(3) . .
C5B N1 C5 21.9(8) . .
C5B N1 C1 105.2(7) . .
C5 N1 C1 117.3(7) . .
C5B N1 C1B 115.4(7) . .
C5 N1 C1B 109.7(8) . .
C1 N1 C1B 45.1(5) . .
C5B N1 Zn1 131.2(6) . .
C5 N1 Zn1 125.9(7) . .
C1 N1 Zn1 116.4(3) . .
C1B N1 Zn1 111.9(4) . .
C9 N2 C8 120.0(3) . .
C9 N2 C11 120.9(4) . .
C8 N2 C11 119.1(4) . .
N1 C1 C2 121.3(6) . .
N1 C1 H1A 119.3 . .
C2 C1 H1A 119.3 . .
C1 C2 C3 121.2(6) . .
C1 C2 H2A 119.4 . .
C3 C2 H2A 119.4 . .
C3 C4 C5 122.3(12) . .
C3 C4 H4A 118.8 . .
C5 C4 H4A 118.8 . .
N1 C5 C4 120.6(13) . .
N1 C5 H5A 119.7 . .
C4 C5 H5A 119.7 . .
N1 C1B C2B 123.8(7) . .
N1 C1B H1B 118.1 . .
C2B C1B H1B 118.1 . .
C1B C2B C3 116.5(6) . .
C1B C2B H2D 121.7 . .
C3 C2B H2D 121.7 . .
C3 C4B C5B 119.3(11) . .
C3 C4B H4B 120.3 . .
C5B C4B H4B 120.3 . .
N1 C5B C4B 124.6(11) . .
N1 C5B H5B 117.7 . .
C4B C5B H5B 117.7 . .
C4B C3 C4 22.0(7) . .
C4B C3 C2 105.0(7) . .
C4 C3 C2 113.2(7) . .
C4B C3 C2B 119.1(7) . .
C4 C3 C2B 110.3(7) . .
C2 C3 C2B 42.6(5) . .
C4B C3 C6 123.4(6) . .
C4 C3 C6 124.1(7) . .
C2 C3 C6 121.6(4) . .
C2B C3 C6 117.0(4) . .
C7 C6 C10 117.4(3) . .
C7 C6 C3 120.3(3) . .
C10 C6 C3 122.3(3) . .
C8 C7 C6 120.6(4) . .
C8 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
N2 C8 C7 121.1(4) . .
N2 C8 H8A 119.5 . .
C7 C8 H8A 119.5 . .
N2 C9 C10 121.2(4) . .
N2 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C9 C10 C6 119.6(4) . .
C9 C10 H10A 120.2 . .
C6 C10 H10A 120.2 . .
N2 C11 C12 109.0(3) . .
N2 C11 H11A 109.9 . .
C12 C11 H11A 109.9 . .
N2 C11 H11B 109.9 . .
C12 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
C14 C12 C13 118.8(4) . .
C14 C12 C11 121.1(5) . .
C13 C12 C11 120.1(5) . .
C12 C13 C13 120.4(3) . 6_565
C12 C13 H13A 119.8 . .
C13 C13 H13A 119.8 6_565 .
C12 C14 C14 120.8(3) . 6_565
C12 C14 H14A 119.6 . .
C14 C14 H14A 119.6 6_565 .
O2 C15 O1 125.2(3) . .
O2 C15 C16 118.6(3) . .
O1 C15 C16 116.0(3) . .
C17 C16 C18 119.6(3) . 7_655
C17 C16 C15 116.1(3) . .
C18 C16 C15 124.2(3) 7_655 .
C18 C17 C16 121.6(3) . .
C18 C17 H17A 119.2 . .
C16 C17 H17A 119.2 . .
C17 C18 C16 118.7(3) . 7_655
C17 C18 C19 118.0(3) . .
C16 C18 C19 123.3(3) 7_655 .
O4 C19 O3 124.1(3) . .
O4 C19 C18 119.6(3) . .
O3 C19 C18 116.3(3) . .
O6 C20 O5 125.4(5) . .
O6 C20 C21 119.0(4) . .
O5 C20 C21 115.6(4) . .
C21 C21 C22 119.6(4) 2_756 .
C21 C21 C20 123.4(3) 2_756 .
C22 C21 C20 117.0(5) . .
C21 C22 C21 120.7(8) . 6_565
C21 C22 H22A 119.6 . .
C21 C22 H22A 119.6 6_565 .
H2B O2W H2C 115(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.944(2) 8
Zn1 O1 1.956(2) .
Zn1 O5 1.966(3) .
Zn1 N1 2.050(3) .
O1 C15 1.260(4) .
O2 C15 1.231(4) .
O3 C19 1.261(4) .
O3 Zn1 1.944(2) 8_454
O4 C19 1.235(4) .
O5 C20 1.276(5) .
O6 C20 1.216(6) .
N1 C5B 1.308(7) .
N1 C5 1.318(7) .
N1 C1 1.333(6) .
N1 C1B 1.386(7) .
N2 C9 1.334(6) .
N2 C8 1.339(5) .
N2 C11 1.491(5) .
C1 C2 1.379(7) .
C1 H1A 0.9300 .
C2 C3 1.385(6) .
C2 H2A 0.9300 .
C4 C3 1.379(7) .
C4 C5 1.383(8) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C1B C2B 1.390(7) .
C1B H1B 0.9300 .
C2B C3 1.405(7) .
C2B H2D 0.9300 .
C4B C3 1.367(7) .
C4B C5B 1.376(7) .
C4B H4B 0.9300 .
C5B H5B 0.9300 .
C3 C6 1.484(5) .
C6 C7 1.387(5) .
C6 C10 1.389(5) .
C7 C8 1.357(5) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.376(5) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.518(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C14 1.363(7) .
C12 C13 1.380(7) .
C13 C13 1.380(9) 6_565
C13 H13A 0.9300 .
C14 C14 1.382(9) 6_565
C14 H14A 0.9300 .
C15 C16 1.514(4) .
C16 C17 1.390(4) .
C16 C18 1.399(4) 7_655
C17 C18 1.387(4) .
C17 H17A 0.9300 .
C18 C16 1.399(4) 7_655
C18 C19 1.512(4) .
C20 C21 1.518(6) .
C21 C21 1.386(11) 2_756
C21 C22 1.389(6) .
C22 C21 1.389(6) 6_565
C22 H22A 0.9300 .
O1W H1 0.827(10) .
O2W H2B 0.823(10) .
O2W H2C 0.827(10) .
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
O3 Zn1 O1 C15 41.7(3) 8 .
O5 Zn1 O1 C15 155.8(2) . .
N1 Zn1 O1 C15 -90.2(3) . .
O3 Zn1 O5 C20 156.9(3) 8 .
O1 Zn1 O5 C20 41.1(3) . .
N1 Zn1 O5 C20 -68.9(3) . .
O3 Zn1 N1 C5B 20.5(8) 8 .
O1 Zn1 N1 C5B 142.7(8) . .
O5 Zn1 N1 C5B -103.7(8) . .
O3 Zn1 N1 C5 47.7(9) 8 .
O1 Zn1 N1 C5 170.0(9) . .
O5 Zn1 N1 C5 -76.5(9) . .
O3 Zn1 N1 C1 -125.1(6) 8 .
O1 Zn1 N1 C1 -2.9(6) . .
O5 Zn1 N1 C1 110.7(6) . .
O3 Zn1 N1 C1B -174.5(6) 8 .
O1 Zn1 N1 C1B -52.3(6) . .
O5 Zn1 N1 C1B 61.3(6) . .
C5B N1 C1 C2 39.5(12) . .
C5 N1 C1 C2 19.8(14) . .
C1B N1 C1 C2 -71.4(10) . .
Zn1 N1 C1 C2 -166.7(8) . .
N1 C1 C2 C3 -5.5(15) . .
C5B N1 C5 C4 -77(3) . .
C1 N1 C5 C4 -16.4(16) . .
C1B N1 C5 C4 32.3(15) . .
Zn1 N1 C5 C4 170.8(9) . .
C3 C4 C5 N1 -1.3(19) . .
C5B N1 C1B C2B -10.2(14) . .
C5 N1 C1B C2B -33.1(14) . .
C1 N1 C1B C2B 76.2(11) . .
Zn1 N1 C1B C2B -177.8(9) . .
N1 C1B C2B C3 1.4(16) . .
C5 N1 C5B C4B 90(3) . .
C1 N1 C5B C4B -36.3(13) . .
C1B N1 C5B C4B 10.8(14) . .
Zn1 N1 C5B C4B 175.4(8) . .
C3 C4B C5B N1 -2.5(17) . .
C5B C4B C3 C4 -79(3) . .
C5B C4B C3 C2 36.7(12) . .
C5B C4B C3 C2B -7.0(14) . .
C5B C4B C3 C6 -177.8(8) . .
C5 C4 C3 C4B 87(3) . .
C5 C4 C3 C2 14.9(15) . .
C5 C4 C3 C2B -31.1(15) . .
C5 C4 C3 C6 -177.6(9) . .
C1 C2 C3 C4B -33.1(12) . .
C1 C2 C3 C4 -11.5(13) . .
C1 C2 C3 C2B 83.8(10) . .
C1 C2 C3 C6 -179.4(8) . .
C1B C2B C3 C4B 7.2(13) . .
C1B C2B C3 C4 29.5(13) . .
C1B C2B C3 C2 -73.1(10) . .
C1B C2B C3 C6 178.6(8) . .
C4B C3 C6 C7 -165.6(7) . .
C4 C3 C6 C7 167.9(8) . .
C2 C3 C6 C7 -25.6(8) . .
C2B C3 C6 C7 23.4(8) . .
C4B C3 C6 C10 13.8(9) . .
C4 C3 C6 C10 -12.7(10) . .
C2 C3 C6 C10 153.9(6) . .
C2B C3 C6 C10 -157.2(6) . .
C10 C6 C7 C8 0.7(6) . .
C3 C6 C7 C8 -179.8(4) . .
C9 N2 C8 C7 -1.2(6) . .
C11 N2 C8 C7 176.7(4) . .
C6 C7 C8 N2 0.3(7) . .
C8 N2 C9 C10 1.0(7) . .
C11 N2 C9 C10 -176.9(4) . .
N2 C9 C10 C6 0.1(7) . .
C7 C6 C10 C9 -0.9(6) . .
C3 C6 C10 C9 179.6(4) . .
C9 N2 C11 C12 102.9(5) . .
C8 N2 C11 C12 -75.0(5) . .
N2 C11 C12 C14 106.7(5) . .
N2 C11 C12 C13 -71.4(6) . .
C14 C12 C13 C13 -0.2(5) . 6_565
C11 C12 C13 C13 178.0(2) . 6_565
C13 C12 C14 C14 0.2(5) . 6_565
C11 C12 C14 C14 -178.0(2) . 6_565
Zn1 O1 C15 O2 15.8(5) . .
Zn1 O1 C15 C16 -168.7(2) . .
O2 C15 C16 C17 61.7(4) . .
O1 C15 C16 C17 -114.1(4) . .
O2 C15 C16 C18 -120.7(4) . 7_655
O1 C15 C16 C18 63.5(5) . 7_655
C18 C16 C17 C18 -1.0(6) 7_655 .
C15 C16 C17 C18 176.7(3) . .
C16 C17 C18 C16 1.0(6) . 7_655
C16 C17 C18 C19 -179.6(3) . .
Zn1 O3 C19 O4 -19.1(5) 8_454 .
Zn1 O3 C19 C18 160.5(2) 8_454 .
C17 C18 C19 O4 -22.1(5) . .
C16 C18 C19 O4 157.2(3) 7_655 .
C17 C18 C19 O3 158.2(3) . .
C16 C18 C19 O3 -22.5(5) 7_655 .
Zn1 O5 C20 O6 15.6(6) . .
Zn1 O5 C20 C21 -165.7(3) . .
O6 C20 C21 C21 -132.7(6) . 2_756
O5 C20 C21 C21 48.6(7) . 2_756
O6 C20 C21 C22 47.8(6) . .
O5 C20 C21 C22 -130.9(5) . .
C21 C21 C22 C21 -2.8(10) 2_756 6_565
C20 C21 C22 C21 176.8(4) . 6_565
