#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205095.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_7205095
loop_
_publ_author_name
'Shao, Kui-Zhan'
'Zhao, Ya-Hui'
'Lan, Ya-Qian'
'Wang, Xin-Long'
'Su, Zhong-Min'
'Wang, Rong-Shun'
_publ_section_title
;
 Molecular tectonics of metal--organic frameworks based on
 ligand-modulated polynuclear zinc SBUs and aromatic multicarboxylic
 acids
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              889
_journal_paper_doi               10.1039/c0ce00042f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C23 H16 N3 O9 Zn2'
_chemical_formula_weight         609.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.2180(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2050(4)
_cell_length_b                   19.5300(7)
_cell_length_c                   11.4550(4)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.83
_cell_volume                     2429.95(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  0.7239
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0353
_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)+(0.0301P)²+2.7523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                3505
_reflns_number_total             4284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00042F.TXT
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7205095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O5 O 0.2841(3) 0.13853(14) 0.4368(3) 0.0505(7) Uani 1 1 d . . .
C19 C 0.3687(4) 0.1243(2) 0.3853(4) 0.0421(9) Uani 1 1 d . . .
C16 C 0.4163(3) 0.18387(19) 0.3280(3) 0.0377(9) Uani 1 1 d . . .
C17 C 0.5067(4) 0.1750(2) 0.2659(4) 0.0511(11) Uani 1 1 d . . .
H17 H 0.5360 0.1314 0.2564 0.061 Uiso 1 1 calc R . .
C23 C 1.0252(4) 0.4585(2) 0.4107(4) 0.0456(10) Uani 1 1 d . . .
H23 H 1.0424 0.4307 0.3509 0.055 Uiso 1 1 calc R . .
C18 C 0.5533(4) 0.2309(2) 0.2181(4) 0.0519(11) Uani 1 1 d . . .
H18 H 0.6147 0.2247 0.1773 0.062 Uiso 1 1 calc R . .
O1W O 0.8449(3) 0.55611(13) 0.9583(3) 0.0498(7) Uani 1 1 d . . .
C15 C 0.3723(4) 0.2493(2) 0.3399(4) 0.0458(10) Uani 1 1 d . . .
H15 H 0.3115 0.2557 0.3813 0.055 Uiso 1 1 calc R . .
C14 C 0.4183(4) 0.3046(2) 0.2907(4) 0.0473(10) Uani 1 1 d . . .
H14 H 0.3875 0.3482 0.2982 0.057 Uiso 1 1 calc R . .
C13 C 0.5096(3) 0.29601(18) 0.2302(3) 0.0369(9) Uani 1 1 d . . .
Zn1 Zn 0.54965(4) 0.51335(2) 0.14046(4) 0.03008(13) Uani 1 1 d . . .
Zn2 Zn 0.72980(4) 0.41383(2) 0.05423(4) 0.02967(13) Uani 1 1 d . . .
O2 O 0.6170(2) 0.48909(11) -0.0094(2) 0.0285(5) Uani 1 1 d . . .
O8 O 0.8506(2) 0.44938(15) 0.1937(2) 0.0481(7) Uani 1 1 d . . .
N1 N 0.5815(3) 0.62965(17) 0.1253(3) 0.0443(8) Uani 1 1 d . . .
O3 O 0.5148(3) 0.41412(13) 0.1881(3) 0.0465(7) Uani 1 1 d . . .
O7 O 0.7185(2) 0.51357(15) 0.2638(2) 0.0501(7) Uani 1 1 d . . .
C21 C 0.9150(3) 0.49426(19) 0.3898(3) 0.0366(9) Uani 1 1 d . . .
O4 O 0.6441(3) 0.34471(14) 0.1256(3) 0.0542(8) Uani 1 1 d . . .
O6 O 0.4137(3) 0.06670(15) 0.3810(3) 0.0643(9) Uani 1 1 d . . .
C22 C 0.8909(4) 0.5357(2) 0.4792(4) 0.0453(10) Uani 1 1 d . . .
H22 H 0.8174 0.5600 0.4649 0.054 Uiso 1 1 calc R . .
N2 N 0.4580(3) 0.55355(18) 0.2775(3) 0.0460(8) Uani 1 1 d . . .
C20 C 0.8206(3) 0.48552(19) 0.2723(3) 0.0371(9) Uani 1 1 d . . .
C10 C 0.4655(4) 0.6206(2) 0.2796(4) 0.0470(10) Uani 1 1 d . . .
C1 C 0.6384(4) 0.6726(2) 0.0672(5) 0.0641(13) Uani 1 1 d . . .
H1 H 0.6793 0.6554 0.0119 0.077 Uiso 1 1 calc R . .
C7 C 0.3623(6) 0.6347(4) 0.4346(6) 0.095(2) Uani 1 1 d U . .
H7 H 0.3306 0.6610 0.4877 0.115 Uiso 1 1 calc R . .
C11 C 0.5269(4) 0.6587(2) 0.2046(4) 0.0485(11) Uani 1 1 d . . .
C12 C 0.5601(3) 0.3568(2) 0.1783(3) 0.0386(9) Uani 1 1 d . . .
C6 C 0.4196(5) 0.6652(3) 0.3540(5) 0.0659(14) Uani 1 1 d U . .
C4 C 0.5197(5) 0.7282(2) 0.2300(5) 0.0654(14) Uani 1 1 d U . .
O1 O 0.4338(4) 0.8332(3) 0.3326(4) 0.1173(16) Uani 1 1 d . . .
H1O H 0.4172 0.8721 0.3506 0.176 Uiso 1 1 calc R . .
N3 N 0.3891(5) 0.7912(3) 0.3903(5) 0.1044(18) Uani 1 1 d U . .
C9 C 0.4000(5) 0.5264(3) 0.3556(5) 0.0745(15) Uani 1 1 d U . .
H9 H 0.3905 0.4792 0.3568 0.089 Uiso 1 1 calc R . .
C3 C 0.5791(6) 0.7713(3) 0.1699(6) 0.0882(18) Uani 1 1 d U . .
H3 H 0.5798 0.8182 0.1840 0.106 Uiso 1 1 calc R . .
C8 C 0.3536(6) 0.5654(4) 0.4341(6) 0.103(2) Uani 1 1 d U . .
H8 H 0.3156 0.5440 0.4879 0.123 Uiso 1 1 calc R . .
C2 C 0.6383(6) 0.7445(3) 0.0877(6) 0.0884(18) Uani 1 1 d U . .
H2 H 0.6783 0.7736 0.0455 0.106 Uiso 1 1 calc R . .
C5 C 0.4487(5) 0.7343(3) 0.3215(5) 0.0748(16) Uani 1 1 d U . .
H2O H 0.6591 0.5205 -0.0263 0.112 Uiso 1 1 d R . .
H1A H 0.8684 0.5203 0.9281 0.112 Uiso 1 1 d R . .
H1B H 0.8979 0.5618 1.0241 0.112 Uiso 1 1 d R . .
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
_geom_angle_publ_flag
C19 O5 Zn2 128.2(3) . 4_566 ?
O6 C19 O5 125.2(4) . . ?
O6 C19 C16 119.7(4) . . ?
O5 C19 C16 115.0(4) . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 C19 120.9(4) . . ?
C15 C16 C19 119.9(4) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C22 C23 C21 119.6(4) 3_766 . ?
C22 C23 H23 120.2 3_766 . ?
C21 C23 H23 120.2 . . ?
C17 C18 C13 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
H1A O1W H1B 104.6 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C13 C18 119.2(4) . . ?
C14 C13 C12 120.1(3) . . ?
C18 C13 C12 120.8(3) . . ?
O7 Zn1 O3 91.26(12) . . ?
O7 Zn1 O2 177.12(10) . 3_665 ?
O3 Zn1 O2 88.57(10) . 3_665 ?
O7 Zn1 O2 96.15(10) . . ?
O3 Zn1 O2 97.65(10) . . ?
O2 Zn1 O2 81.02(9) 3_665 . ?
O7 Zn1 N2 91.20(12) . . ?
O3 Zn1 N2 89.70(12) . . ?
O2 Zn1 N2 91.68(11) 3_665 . ?
O2 Zn1 N2 169.46(11) . . ?
O7 Zn1 N1 85.24(11) . . ?
O3 Zn1 N1 168.25(12) . . ?
O2 Zn1 N1 95.48(10) 3_665 . ?
O2 Zn1 N1 93.87(11) . . ?
N2 Zn1 N1 79.18(13) . . ?
O7 Zn1 Zn2 70.35(8) . . ?
O3 Zn1 Zn2 71.39(8) . . ?
O2 Zn1 Zn2 106.89(6) 3_665 . ?
O2 Zn1 Zn2 37.84(6) . . ?
N2 Zn1 Zn2 152.69(9) . . ?
N1 Zn1 Zn2 117.56(9) . . ?
O5 Zn2 O4 101.55(13) 4_665 . ?
O5 Zn2 O8 119.45(12) 4_665 . ?
O4 Zn2 O8 102.55(13) . . ?
O5 Zn2 O2 115.42(11) 4_665 . ?
O4 Zn2 O2 109.66(11) . . ?
O8 Zn2 O2 106.99(11) . . ?
O5 Zn2 Zn1 153.97(9) 4_665 . ?
O4 Zn2 Zn1 82.85(8) . . ?
O8 Zn2 Zn1 83.81(8) . . ?
O2 Zn2 Zn1 40.93(7) . . ?
Zn2 O2 Zn1 129.14(11) . 3_665 ?
Zn2 O2 Zn1 101.23(10) . . ?
Zn1 O2 Zn1 98.98(9) 3_665 . ?
Zn2 O2 H2O 106.9 . . ?
Zn1 O2 H2O 108.0 3_665 . ?
Zn1 O2 H2O 111.5 . . ?
C20 O8 Zn2 122.3(2) . . ?
C1 N1 C11 115.4(4) . . ?
C1 N1 Zn1 139.5(3) . . ?
C11 N1 Zn1 105.1(3) . . ?
C12 O3 Zn1 135.1(3) . . ?
C20 O7 Zn1 136.0(3) . . ?
C22 C21 C23 119.6(4) . . ?
C22 C21 C20 120.4(3) . . ?
C23 C21 C20 119.9(4) . . ?
C12 O4 Zn2 125.1(3) . . ?
C23 C22 C21 120.8(4) 3_766 . ?
C23 C22 H22 119.6 3_766 . ?
C21 C22 H22 119.6 . . ?
C10 N2 C9 115.0(4) . . ?
C10 N2 Zn1 109.1(3) . . ?
C9 N2 Zn1 135.9(3) . . ?
O7 C20 O8 126.3(3) . . ?
O7 C20 C21 116.7(3) . . ?
O8 C20 C21 116.9(3) . . ?
N2 C10 C6 126.9(5) . . ?
N2 C10 C11 123.0(4) . . ?
C6 C10 C11 110.1(4) . . ?
N1 C1 C2 121.3(5) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C8 C7 C6 118.2(5) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
N1 C11 C4 127.8(5) . . ?
N1 C11 C10 123.5(4) . . ?
C4 C11 C10 108.6(4) . . ?
O3 C12 O4 125.5(3) . . ?
O3 C12 C13 118.3(3) . . ?
O4 C12 C13 116.2(3) . . ?
C7 C6 C10 116.0(5) . . ?
C7 C6 C5 137.7(5) . . ?
C10 C6 C5 106.4(5) . . ?
C3 C4 C11 115.9(5) . . ?
C3 C4 C5 136.9(5) . . ?
C11 C4 C5 107.2(5) . . ?
N3 O1 H1O 109.5 . . ?
O1 N3 C5 85.7(5) . . ?
N2 C9 C8 122.8(6) . . ?
N2 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C6 C5 C4 107.6(4) . . ?
C6 C5 N3 111.7(5) . . ?
C4 C5 N3 140.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C19 1.264(5) . ?
O5 Zn2 1.905(3) 4_566 ?
C19 O6 1.239(5) . ?
C19 C16 1.496(5) . ?
C16 C17 1.384(5) . ?
C16 C15 1.388(5) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C23 C22 1.381(5) 3_766 ?
C23 C21 1.387(5) . ?
C23 H23 0.9300 . ?
C18 C13 1.382(5) . ?
C18 H18 0.9300 . ?
O1W H1A 0.8494 . ?
O1W H1B 0.8450 . ?
C15 C14 1.376(5) . ?
C15 H15 0.9300 . ?
C14 C13 1.380(5) . ?
C14 H14 0.9300 . ?
C13 C12 1.499(5) . ?
Zn1 O7 2.065(3) . ?
Zn1 O3 2.076(3) . ?
Zn1 O2 2.090(2) 3_665 ?
Zn1 O2 2.092(2) . ?
Zn1 N2 2.220(3) . ?
Zn1 N1 2.312(3) . ?
Zn1 Zn2 3.1317(6) . ?
Zn2 O5 1.905(3) 4_665 ?
Zn2 O4 1.949(3) . ?
Zn2 O8 1.950(3) . ?
Zn2 O2 1.959(2) . ?
O2 Zn1 2.090(2) 3_665 ?
O2 H2O 0.8249 . ?
O8 C20 1.254(4) . ?
N1 C1 1.328(6) . ?
N1 C11 1.339(5) . ?
O3 C12 1.246(4) . ?
O7 C20 1.250(4) . ?
C21 C22 1.383(5) . ?
C21 C20 1.503(5) . ?
O4 C12 1.259(5) . ?
C22 C23 1.381(5) 3_766 ?
C22 H22 0.9300 . ?
N2 C10 1.312(5) . ?
N2 C9 1.337(6) . ?
C10 C6 1.402(6) . ?
C10 C11 1.434(6) . ?
C1 C2 1.424(7) . ?
C1 H1 0.9300 . ?
C7 C8 1.357(9) . ?
C7 C6 1.382(8) . ?
C7 H7 0.9300 . ?
C11 C4 1.394(6) . ?
C6 C5 1.457(8) . ?
C4 C3 1.359(8) . ?
C4 C5 1.468(8) . ?
O1 N3 1.235(6) . ?
O1 H1O 0.8200 . ?
N3 C5 1.600(8) . ?
C9 C8 1.374(8) . ?
C9 H9 0.9300 . ?
C3 C2 1.381(8) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O1W 0.82 2.15 2.906(6) 152.6 4_575
O2 H2O O1W 0.82 2.24 2.972(3) 147.6 1_554
O1W H1A O6 0.85 1.89 2.733(4) 171.0 4_666
O1W H1B O6 0.85 2.13 2.882(5) 148.7 2_656
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 O5 C19 O6 17.6(6) 4_566 . . . ?
Zn2 O5 C19 C16 -161.5(3) 4_566 . . . ?
O6 C19 C16 C17 2.6(6) . . . . ?
O5 C19 C16 C17 -178.2(4) . . . . ?
O6 C19 C16 C15 -175.5(4) . . . . ?
O5 C19 C16 C15 3.6(6) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C19 C16 C17 C18 -177.2(4) . . . . ?
C16 C17 C18 C13 -0.8(7) . . . . ?
C17 C16 C15 C14 -0.2(6) . . . . ?
C19 C16 C15 C14 178.0(4) . . . . ?
C16 C15 C14 C13 -0.8(7) . . . . ?
C15 C14 C13 C18 0.9(6) . . . . ?
C15 C14 C13 C12 -179.2(4) . . . . ?
C17 C18 C13 C14 -0.1(7) . . . . ?
C17 C18 C13 C12 -180.0(4) . . . . ?
O7 Zn1 Zn2 O5 -160.0(2) . . . 4_665 ?
O3 Zn1 Zn2 O5 101.7(2) . . . 4_665 ?
O2 Zn1 Zn2 O5 19.2(2) 3_665 . . 4_665 ?
O2 Zn1 Zn2 O5 -29.8(2) . . . 4_665 ?
N2 Zn1 Zn2 O5 150.1(3) . . . 4_665 ?
N1 Zn1 Zn2 O5 -86.6(2) . . . 4_665 ?
O7 Zn1 Zn2 O4 98.35(13) . . . . ?
O3 Zn1 Zn2 O4 0.02(13) . . . . ?
O2 Zn1 Zn2 O4 -82.53(12) 3_665 . . . ?
O2 Zn1 Zn2 O4 -131.47(14) . . . . ?
N2 Zn1 Zn2 O4 48.4(2) . . . . ?
N1 Zn1 Zn2 O4 171.74(13) . . . . ?
O7 Zn1 Zn2 O8 -5.18(13) . . . . ?
O3 Zn1 Zn2 O8 -103.50(12) . . . . ?
O2 Zn1 Zn2 O8 173.95(11) 3_665 . . . ?
O2 Zn1 Zn2 O8 125.01(14) . . . . ?
N2 Zn1 Zn2 O8 -55.1(2) . . . . ?
N1 Zn1 Zn2 O8 68.22(13) . . . . ?
O7 Zn1 Zn2 O2 -130.18(13) . . . . ?
O3 Zn1 Zn2 O2 131.49(13) . . . . ?
O2 Zn1 Zn2 O2 48.94(15) 3_665 . . . ?
N2 Zn1 Zn2 O2 179.9(2) . . . . ?
N1 Zn1 Zn2 O2 -56.79(13) . . . . ?
O5 Zn2 O2 Zn1 54.52(18) 4_665 . . 3_665 ?
O4 Zn2 O2 Zn1 -59.38(18) . . . 3_665 ?
O8 Zn2 O2 Zn1 -169.89(14) . . . 3_665 ?
Zn1 Zn2 O2 Zn1 -111.52(17) . . . 3_665 ?
O5 Zn2 O2 Zn1 166.04(11) 4_665 . . . ?
O4 Zn2 O2 Zn1 52.14(14) . . . . ?
O8 Zn2 O2 Zn1 -58.37(13) . . . . ?
O7 Zn1 O2 Zn2 46.35(12) . . . . ?
O3 Zn1 O2 Zn2 -45.75(12) . . . . ?
O2 Zn1 O2 Zn2 -133.08(14) 3_665 . . . ?
N2 Zn1 O2 Zn2 -179.7(6) . . . . ?
N1 Zn1 O2 Zn2 131.98(11) . . . . ?
O7 Zn1 O2 Zn1 179.43(11) . . . 3_665 ?
O3 Zn1 O2 Zn1 87.33(11) . . . 3_665 ?
O2 Zn1 O2 Zn1 0.0 3_665 . . 3_665 ?
N2 Zn1 O2 Zn1 -46.6(6) . . . 3_665 ?
N1 Zn1 O2 Zn1 -94.95(11) . . . 3_665 ?
Zn2 Zn1 O2 Zn1 133.08(14) . . . 3_665 ?
O5 Zn2 O8 C20 178.2(3) 4_665 . . . ?
O4 Zn2 O8 C20 -70.6(3) . . . . ?
O2 Zn2 O8 C20 44.8(3) . . . . ?
Zn1 Zn2 O8 C20 10.7(3) . . . . ?
O7 Zn1 N1 C1 84.0(4) . . . . ?
O3 Zn1 N1 C1 157.0(5) . . . . ?
O2 Zn1 N1 C1 -93.2(4) 3_665 . . . ?
O2 Zn1 N1 C1 -11.9(4) . . . . ?
N2 Zn1 N1 C1 176.1(5) . . . . ?
Zn2 Zn1 N1 C1 19.1(5) . . . . ?
O7 Zn1 N1 C11 -93.1(3) . . . . ?
O3 Zn1 N1 C11 -20.1(7) . . . . ?
O2 Zn1 N1 C11 89.7(2) 3_665 . . . ?
O2 Zn1 N1 C11 171.1(2) . . . . ?
N2 Zn1 N1 C11 -0.9(2) . . . . ?
Zn2 Zn1 N1 C11 -158.0(2) . . . . ?
O7 Zn1 O3 C12 -66.9(4) . . . . ?
O2 Zn1 O3 C12 110.2(4) 3_665 . . . ?
O2 Zn1 O3 C12 29.5(4) . . . . ?
N2 Zn1 O3 C12 -158.1(4) . . . . ?
N1 Zn1 O3 C12 -139.3(5) . . . . ?
Zn2 Zn1 O3 C12 1.9(4) . . . . ?
O3 Zn1 O7 C20 71.7(4) . . . . ?
O2 Zn1 O7 C20 -15(2) 3_665 . . . ?
O2 Zn1 O7 C20 -26.2(4) . . . . ?
N2 Zn1 O7 C20 161.4(4) . . . . ?
N1 Zn1 O7 C20 -119.5(4) . . . . ?
Zn2 Zn1 O7 C20 2.0(4) . . . . ?
C22 C23 C21 C22 0.5(7) 3_766 . . . ?
C22 C23 C21 C20 -177.0(4) 3_766 . . . ?
O5 Zn2 O4 C12 -155.6(3) 4_665 . . . ?
O8 Zn2 O4 C12 80.4(3) . . . . ?
O2 Zn2 O4 C12 -33.1(4) . . . . ?
Zn1 Zn2 O4 C12 -1.6(3) . . . . ?
C23 C21 C22 C23 -0.5(7) . . . 3_766 ?
C20 C21 C22 C23 177.0(4) . . . 3_766 ?
O7 Zn1 N2 C10 86.0(3) . . . . ?
O3 Zn1 N2 C10 177.3(3) . . . . ?
O2 Zn1 N2 C10 -94.1(3) 3_665 . . . ?
O2 Zn1 N2 C10 -48.3(7) . . . . ?
N1 Zn1 N2 C10 1.1(3) . . . . ?
Zn2 Zn1 N2 C10 132.2(2) . . . . ?
O7 Zn1 N2 C9 -93.5(5) . . . . ?
O3 Zn1 N2 C9 -2.3(5) . . . . ?
O2 Zn1 N2 C9 86.3(5) 3_665 . . . ?
O2 Zn1 N2 C9 132.2(6) . . . . ?
N1 Zn1 N2 C9 -178.5(5) . . . . ?
Zn2 Zn1 N2 C9 -47.4(6) . . . . ?
Zn1 O7 C20 O8 5.8(7) . . . . ?
Zn1 O7 C20 C21 -172.2(3) . . . . ?
Zn2 O8 C20 O7 -13.6(6) . . . . ?
Zn2 O8 C20 C21 164.4(2) . . . . ?
C22 C21 C20 O7 -4.6(6) . . . . ?
C23 C21 C20 O7 172.9(4) . . . . ?
C22 C21 C20 O8 177.2(4) . . . . ?
C23 C21 C20 O8 -5.3(6) . . . . ?
C9 N2 C10 C6 0.0(6) . . . . ?
Zn1 N2 C10 C6 -179.7(4) . . . . ?
C9 N2 C10 C11 178.5(4) . . . . ?
Zn1 N2 C10 C11 -1.2(5) . . . . ?
C11 N1 C1 C2 -1.1(6) . . . . ?
Zn1 N1 C1 C2 -177.9(4) . . . . ?
C1 N1 C11 C4 2.2(6) . . . . ?
Zn1 N1 C11 C4 -179.9(4) . . . . ?
C1 N1 C11 C10 -177.2(4) . . . . ?
Zn1 N1 C11 C10 0.7(4) . . . . ?
N2 C10 C11 N1 0.4(6) . . . . ?
C6 C10 C11 N1 179.1(4) . . . . ?
N2 C10 C11 C4 -179.1(4) . . . . ?
C6 C10 C11 C4 -0.4(5) . . . . ?
Zn1 O3 C12 O4 -3.9(7) . . . . ?
Zn1 O3 C12 C13 177.7(3) . . . . ?
Zn2 O4 C12 O3 3.5(6) . . . . ?
Zn2 O4 C12 C13 -178.0(2) . . . . ?
C14 C13 C12 O3 -2.2(6) . . . . ?
C18 C13 C12 O3 177.7(4) . . . . ?
C14 C13 C12 O4 179.3(4) . . . . ?
C18 C13 C12 O4 -0.9(6) . . . . ?
C8 C7 C6 C10 -0.9(8) . . . . ?
C8 C7 C6 C5 179.4(6) . . . . ?
N2 C10 C6 C7 1.1(7) . . . . ?
C11 C10 C6 C7 -177.5(4) . . . . ?
N2 C10 C6 C5 -179.1(4) . . . . ?
C11 C10 C6 C5 2.3(5) . . . . ?
N1 C11 C4 C3 -2.5(7) . . . . ?
C10 C11 C4 C3 177.0(4) . . . . ?
N1 C11 C4 C5 178.9(4) . . . . ?
C10 C11 C4 C5 -1.6(5) . . . . ?
C10 N2 C9 C8 -1.3(8) . . . . ?
Zn1 N2 C9 C8 178.3(4) . . . . ?
C11 C4 C3 C2 1.6(8) . . . . ?
C5 C4 C3 C2 179.6(6) . . . . ?
C6 C7 C8 C9 -0.2(10) . . . . ?
N2 C9 C8 C7 1.5(10) . . . . ?
C4 C3 C2 C1 -0.7(9) . . . . ?
N1 C1 C2 C3 0.5(8) . . . . ?
C7 C6 C5 C4 176.5(6) . . . . ?
C10 C6 C5 C4 -3.2(5) . . . . ?
C7 C6 C5 N3 -6.2(9) . . . . ?
C10 C6 C5 N3 174.1(4) . . . . ?
C3 C4 C5 C6 -175.2(6) . . . . ?
C11 C4 C5 C6 3.0(5) . . . . ?
C3 C4 C5 N3 8.8(11) . . . . ?
C11 C4 C5 N3 -173.1(5) . . . . ?
O1 N3 C5 C6 -177.9(4) . . . . ?
O1 N3 C5 C4 -1.9(8) . . . . ?
