#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205096.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_7205096
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            'C22 H19 N3 O12 Zn2'
_chemical_formula_weight         648.14
_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                 108.6310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3267(5)
_cell_length_b                   15.0656(6)
_cell_length_c                   14.5968(6)
_cell_measurement_reflns_used    164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.83
_cell_volume                     2568.70(18)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15684
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.8009
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6136
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0405
_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)+(0.0683P)²+0.3218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                4676
_reflns_number_total             6136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00042F.TXT
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7205096
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
O2W O 0.8620(8) 0.3830(6) 0.3651(8) 0.130(3) Uani 0.50 1 d P . .
O3W O 0.3499(11) 0.2507(8) 0.6125(10) 0.168(5) Uani 0.50 1 d P . .
N3A N 0.3339(11) -0.3580(7) 0.3605(5) 0.068(3) Uani 0.61(2) 1 d P A 1
O1A O 0.2780(6) -0.4365(8) 0.3539(6) 0.088(3) Uani 0.61(2) 1 d P A 1
O1B O 0.3730(11) -0.3902(8) 0.3551(9) 0.088(4) Uani 0.39(2) 1 d P A 2
N3B N 0.2594(10) -0.3906(11) 0.3688(8) 0.063(3) Uani 0.39(2) 1 d P A 2
C3 C 0.0437(6) -0.3555(3) 0.3769(4) 0.0956(17) Uani 1 1 d U . .
H3 H 0.0522 -0.4162 0.3696 0.115 Uiso 1 1 calc R . .
C5 C 0.2470(5) -0.3026(3) 0.3742(3) 0.0857(15) Uani 1 1 d U . .
H2O H -0.1562 -0.0122 0.4151 0.129 Uiso 1 1 d R A .
O2 O -0.10158(17) 0.02333(13) 0.43276(16) 0.0378(5) Uani 1 1 d . . .
Zn2 Zn -0.14370(3) 0.12493(2) 0.34504(3) 0.04128(13) Uani 1 1 d . . .
Zn1 Zn 0.05132(3) -0.02115(2) 0.41745(3) 0.04101(13) Uani 1 1 d . . .
O7 O -0.01308(19) 0.20658(17) 0.3598(2) 0.0582(7) Uani 1 1 d . . .
O6 O 0.12101(19) 0.10597(16) 0.42424(19) 0.0515(6) Uani 1 1 d . . .
C20 C 0.0891(3) 0.1796(2) 0.3893(2) 0.0423(7) Uani 1 1 d . . .
C1 C -0.0700(5) -0.2292(3) 0.3954(3) 0.0726(12) Uani 1 1 d . A .
H1 H -0.1396 -0.2084 0.3991 0.087 Uiso 1 1 calc R . .
C2 C -0.0565(6) -0.3212(4) 0.3833(4) 0.0896(15) Uani 1 1 d U . .
H2 H -0.1170 -0.3594 0.3796 0.108 Uiso 1 1 calc R . .
C4 C 0.1314(5) -0.2973(3) 0.3816(3) 0.0758(13) Uani 1 1 d U A .
C6 C 0.2937(4) -0.2109(3) 0.3822(3) 0.0727(13) Uani 1 1 d U A .
C7 C 0.3933(4) -0.1697(4) 0.3809(4) 0.0883(15) Uani 1 1 d U . .
H7 H 0.4541 -0.2024 0.3736 0.106 Uiso 1 1 calc R A .
C8 C 0.3998(4) -0.0793(4) 0.3908(4) 0.0890(15) Uani 1 1 d U A .
H8 H 0.4658 -0.0500 0.3897 0.107 Uiso 1 1 calc R . .
C9 C 0.3103(4) -0.0310(3) 0.4024(4) 0.0732(12) Uani 1 1 d U . .
H9 H 0.3178 0.0303 0.4090 0.088 Uiso 1 1 calc R A .
C10 C 0.2076(3) -0.1560(3) 0.3947(3) 0.0552(9) Uani 1 1 d . . .
C11 C 0.1093(4) -0.2069(2) 0.3938(3) 0.0571(10) Uani 1 1 d . A .
C12 C 0.6511(3) 0.1708(2) 0.3555(2) 0.0427(7) Uani 1 1 d . . .
C13 C 0.5580(2) 0.2304(2) 0.3667(2) 0.0374(6) Uani 1 1 d . . .
C14 C 0.4572(3) 0.1919(2) 0.3669(3) 0.0454(8) Uani 1 1 d . . .
H14 H 0.4474 0.1308 0.3596 0.055 Uiso 1 1 calc R . .
C15 C 0.3699(3) 0.2445(2) 0.3781(3) 0.0452(8) Uani 1 1 d . . .
C16 C 0.3834(3) 0.3356(2) 0.3887(2) 0.0408(7) Uani 1 1 d . . .
H16 H 0.3246 0.3710 0.3954 0.049 Uiso 1 1 calc R . .
C17 C 0.4862(3) 0.37299(19) 0.3890(2) 0.0374(7) Uani 1 1 d . . .
C18 C 0.5739(2) 0.3212(2) 0.3774(2) 0.0379(6) Uani 1 1 d . . .
H18 H 0.6422 0.3470 0.3768 0.045 Uiso 1 1 calc R . .
C19 C 0.1782(3) 0.2464(2) 0.3830(3) 0.0488(8) Uani 1 1 d . . .
H19A H 0.1486 0.2824 0.3253 0.059 Uiso 1 1 calc R . .
H19B H 0.1983 0.2853 0.4389 0.059 Uiso 1 1 calc R . .
C21 C 0.5906(3) 0.5100(2) 0.3994(3) 0.0498(8) Uani 1 1 d . . .
H21A H 0.6589 0.4764 0.4329 0.060 Uiso 1 1 calc R . .
H21B H 0.5949 0.5666 0.4320 0.060 Uiso 1 1 calc R . .
C22 C 0.5873(3) 0.5259(2) 0.2964(2) 0.0433(7) Uani 1 1 d . . .
N1 N 0.0140(3) -0.1714(2) 0.4018(2) 0.0540(7) Uani 1 1 d . . .
N2 N 0.2121(3) -0.0689(2) 0.4047(2) 0.0524(7) Uani 1 1 d . A .
O1W O 0.6929(4) 0.9184(3) 0.3470(4) 0.1404(17) Uani 1 1 d U . .
O3 O 0.74449(19) 0.20887(17) 0.35820(19) 0.0525(6) Uani 1 1 d . . .
O4 O 0.6350(2) 0.09075(17) 0.3451(2) 0.0651(7) Uani 1 1 d . . .
O5 O 0.2746(2) 0.19874(17) 0.3799(3) 0.0699(9) Uani 1 1 d . . .
O8 O 0.4923(2) 0.46281(14) 0.40394(18) 0.0478(6) Uani 1 1 d . . .
O9 O 0.6630(2) 0.57741(17) 0.28577(18) 0.0554(6) Uani 1 1 d . . .
O10 O 0.5096(2) 0.49044(18) 0.23171(18) 0.0572(7) 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
_geom_angle_publ_flag
O1A N3A C5 97.7(11) . . ?
C5 N3B O1B 97.7(12) . . ?
C2 C3 C4 117.9(5) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
N3B C5 N3A 46.0(5) . . ?
N3B C5 C4 101.0(7) . . ?
N3A C5 C4 146.7(6) . . ?
N3B C5 C6 151.1(7) . . ?
N3A C5 C6 105.5(5) . . ?
C4 C5 C6 107.8(4) . . ?
Zn2 O2 Zn1 129.05(11) . 3_556 ?
Zn2 O2 Zn1 104.01(9) . . ?
Zn1 O2 Zn1 97.61(9) 3_556 . ?
Zn2 O2 H2O 106.2 . . ?
Zn1 O2 H2O 104.9 3_556 . ?
Zn1 O2 H2O 115.5 . . ?
O3 Zn2 O2 119.83(9) 1_455 . ?
O3 Zn2 O9 117.66(11) 1_455 2_545 ?
O2 Zn2 O9 105.85(10) . 2_545 ?
O3 Zn2 O7 99.45(11) 1_455 . ?
O2 Zn2 O7 112.21(10) . . ?
O9 Zn2 O7 99.92(12) 2_545 . ?
O10 Zn1 O2 174.60(8) 2_545 3_556 ?
O10 Zn1 O2 92.81(9) 2_545 . ?
O2 Zn1 O2 82.39(9) 3_556 . ?
O10 Zn1 O6 88.75(11) 2_545 . ?
O2 Zn1 O6 89.12(9) 3_556 . ?
O2 Zn1 O6 94.17(8) . . ?
O10 Zn1 N2 88.40(10) 2_545 . ?
O2 Zn1 N2 96.42(10) 3_556 . ?
O2 Zn1 N2 178.72(10) . . ?
O6 Zn1 N2 86.26(11) . . ?
O10 Zn1 N1 89.14(11) 2_545 . ?
O2 Zn1 N1 94.11(9) 3_556 . ?
O2 Zn1 N1 99.67(10) . . ?
O6 Zn1 N1 166.09(10) . . ?
N2 Zn1 N1 79.94(12) . . ?
O10 Zn1 Zn1 133.90(7) 2_545 3_556 ?
O2 Zn1 Zn1 41.25(5) 3_556 3_556 ?
O2 Zn1 Zn1 41.13(6) . 3_556 ?
O6 Zn1 Zn1 92.19(7) . 3_556 ?
N2 Zn1 Zn1 137.67(8) . 3_556 ?
N1 Zn1 Zn1 99.16(8) . 3_556 ?
C20 O7 Zn2 121.7(2) . . ?
C20 O6 Zn1 137.3(2) . . ?
O6 C20 O7 125.7(3) . . ?
O6 C20 C19 118.9(3) . . ?
O7 C20 C19 115.4(3) . . ?
N1 C1 C2 121.9(5) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C3 C4 C11 116.2(5) . . ?
C3 C4 C5 136.8(5) . . ?
C11 C4 C5 107.0(5) . . ?
C7 C6 C10 116.8(5) . . ?
C7 C6 C5 137.7(4) . . ?
C10 C6 C5 105.5(5) . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
N2 C9 C8 122.8(5) . . ?
N2 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N2 C10 C6 126.4(4) . . ?
N2 C10 C11 122.7(3) . . ?
C6 C10 C11 110.9(4) . . ?
N1 C11 C4 127.6(4) . . ?
N1 C11 C10 123.6(3) . . ?
C4 C11 C10 108.8(4) . . ?
O4 C12 O3 123.7(3) . . ?
O4 C12 C13 120.1(3) . . ?
O3 C12 C13 116.1(3) . . ?
C14 C13 C18 120.9(3) . . ?
C14 C13 C12 118.1(3) . . ?
C18 C13 C12 121.1(3) . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
O5 C15 C16 124.8(3) . . ?
O5 C15 C14 114.6(3) . . ?
C16 C15 C14 120.6(3) . . ?
C15 C16 C17 118.7(3) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
O8 C17 C16 114.0(3) . . ?
O8 C17 C18 124.8(3) . . ?
C16 C17 C18 121.2(3) . . ?
C13 C18 C17 118.8(3) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
O5 C19 C20 107.4(3) . . ?
O5 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O5 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
O8 C21 C22 111.9(3) . . ?
O8 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
O8 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O10 C22 O9 126.6(3) . . ?
O10 C22 C21 117.6(3) . . ?
O9 C22 C21 115.8(3) . . ?
C11 N1 C1 114.8(4) . . ?
C11 N1 Zn1 104.4(3) . . ?
C1 N1 Zn1 140.7(3) . . ?
C10 N2 C9 115.1(3) . . ?
C10 N2 Zn1 109.4(2) . . ?
C9 N2 Zn1 135.5(3) . . ?
C12 O3 Zn2 111.7(2) . 1_655 ?
C15 O5 C19 118.9(3) . . ?
C17 O8 C21 119.3(3) . . ?
C22 O9 Zn2 118.4(2) . 2 ?
C22 O10 Zn1 140.8(2) . 2 ?
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
N3A O1A 1.356(14) . ?
N3A C5 1.422(16) . ?
O1B N3B 1.48(2) . ?
N3B C5 1.341(17) . ?
C3 C2 1.368(8) . ?
C3 C4 1.377(8) . ?
C3 H3 0.9300 . ?
C5 C4 1.465(7) . ?
C5 C6 1.487(8) . ?
O2 Zn2 1.956(2) . ?
O2 Zn1 2.074(2) 3_556 ?
O2 Zn1 2.079(2) . ?
O2 H2O 0.8338 . ?
Zn2 O3 1.925(2) 1_455 ?
Zn2 O9 1.981(2) 2_545 ?
Zn2 O7 1.983(2) . ?
Zn1 O10 2.071(2) 2_545 ?
Zn1 O2 2.074(2) 3_556 ?
Zn1 O6 2.088(2) . ?
Zn1 N2 2.171(3) . ?
Zn1 N1 2.307(3) . ?
Zn1 Zn1 3.1244(7) 3_556 ?
O7 C20 1.262(4) . ?
O6 C20 1.232(4) . ?
C20 C19 1.514(4) . ?
C1 N1 1.334(6) . ?
C1 C2 1.414(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C4 C11 1.411(5) . ?
C6 C7 1.381(7) . ?
C6 C10 1.403(5) . ?
C7 C8 1.370(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.347(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.320(5) . ?
C10 C11 1.430(6) . ?
C11 N1 1.330(5) . ?
C12 O4 1.224(4) . ?
C12 O3 1.276(4) . ?
C12 C13 1.505(4) . ?
C13 C14 1.373(4) . ?
C13 C18 1.384(4) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9300 . ?
C15 O5 1.368(4) . ?
C15 C16 1.385(5) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9300 . ?
C17 O8 1.369(4) . ?
C17 C18 1.387(4) . ?
C18 H18 0.9300 . ?
C19 O5 1.402(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 O8 1.424(4) . ?
C21 C22 1.509(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O10 1.231(4) . ?
C22 O9 1.262(4) . ?
O3 Zn2 1.925(2) 1_655 ?
O9 Zn2 1.981(2) 2 ?
O10 Zn1 2.071(2) 2 ?
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
O1B N3B C5 N3A 0.6(8) . . . . ?
O1B N3B C5 C4 176.5(7) . . . . ?
O1B N3B C5 C6 -10.0(17) . . . . ?
O1A N3A C5 N3B 5.8(8) . . . . ?
O1A N3A C5 C4 -1.5(11) . . . . ?
O1A N3A C5 C6 -179.4(5) . . . . ?
Zn1 O2 Zn2 O3 -50.79(17) 3_556 . . 1_455 ?
Zn1 O2 Zn2 O3 -163.00(10) . . . 1_455 ?
Zn1 O2 Zn2 O9 173.23(12) 3_556 . . 2_545 ?
Zn1 O2 Zn2 O9 61.01(12) . . . 2_545 ?
Zn1 O2 Zn2 O7 65.22(16) 3_556 . . . ?
Zn1 O2 Zn2 O7 -47.00(13) . . . . ?
Zn2 O2 Zn1 O10 -44.00(12) . . . 2_545 ?
Zn1 O2 Zn1 O10 -177.50(10) 3_556 . . 2_545 ?
Zn2 O2 Zn1 O2 133.50(13) . . . 3_556 ?
Zn1 O2 Zn1 O2 0.0 3_556 . . 3_556 ?
Zn2 O2 Zn1 O6 44.94(11) . . . . ?
Zn1 O2 Zn1 O6 -88.56(10) 3_556 . . . ?
Zn2 O2 Zn1 N2 154(5) . . . . ?
Zn1 O2 Zn1 N2 21(5) 3_556 . . . ?
Zn2 O2 Zn1 N1 -133.61(10) . . . . ?
Zn1 O2 Zn1 N1 92.90(10) 3_556 . . . ?
Zn2 O2 Zn1 Zn1 133.50(13) . . . 3_556 ?
O3 Zn2 O7 C20 154.9(3) 1_455 . . . ?
O2 Zn2 O7 C20 27.1(3) . . . . ?
O9 Zn2 O7 C20 -84.6(3) 2_545 . . . ?
O10 Zn1 O6 C20 47.8(3) 2_545 . . . ?
O2 Zn1 O6 C20 -127.2(3) 3_556 . . . ?
O2 Zn1 O6 C20 -44.9(3) . . . . ?
N2 Zn1 O6 C20 136.3(3) . . . . ?
N1 Zn1 O6 C20 129.1(4) . . . . ?
Zn1 Zn1 O6 C20 -86.1(3) 3_556 . . . ?
Zn1 O6 C20 O7 25.0(6) . . . . ?
Zn1 O6 C20 C19 -157.2(3) . . . . ?
Zn2 O7 C20 O6 -10.6(5) . . . . ?
Zn2 O7 C20 C19 171.5(2) . . . . ?
C4 C3 C2 C1 -0.7(8) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
C2 C3 C4 C11 0.7(7) . . . . ?
C2 C3 C4 C5 -176.9(5) . . . . ?
N3B C5 C4 C3 -5.8(9) . . . . ?
N3A C5 C4 C3 -0.4(13) . . . . ?
C6 C5 C4 C3 177.5(5) . . . . ?
N3B C5 C4 C11 176.5(6) . . . . ?
N3A C5 C4 C11 -178.1(8) . . . . ?
C6 C5 C4 C11 -0.2(5) . . . . ?
N3B C5 C6 C7 6.8(16) . . . . ?
N3A C5 C6 C7 -1.1(8) . . . . ?
C4 C5 C6 C7 -179.9(5) . . . . ?
N3B C5 C6 C10 -172.8(13) . . . . ?
N3A C5 C6 C10 179.4(4) . . . . ?
C4 C5 C6 C10 0.6(5) . . . . ?
C10 C6 C7 C8 -0.7(6) . . . . ?
C5 C6 C7 C8 179.8(5) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C7 C8 C9 N2 -0.1(8) . . . . ?
C7 C6 C10 N2 0.5(6) . . . . ?
C5 C6 C10 N2 -179.8(4) . . . . ?
C7 C6 C10 C11 179.6(4) . . . . ?
C5 C6 C10 C11 -0.7(4) . . . . ?
C3 C4 C11 N1 0.4(6) . . . . ?
C5 C4 C11 N1 178.6(4) . . . . ?
C3 C4 C11 C10 -178.5(4) . . . . ?
C5 C4 C11 C10 -0.2(4) . . . . ?
N2 C10 C11 N1 0.8(6) . . . . ?
C6 C10 C11 N1 -178.3(3) . . . . ?
N2 C10 C11 C4 179.8(3) . . . . ?
C6 C10 C11 C4 0.6(4) . . . . ?
O4 C12 C13 C14 1.4(5) . . . . ?
O3 C12 C13 C14 -178.2(3) . . . . ?
O4 C12 C13 C18 -179.2(3) . . . . ?
O3 C12 C13 C18 1.1(5) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C12 C13 C14 C15 179.3(3) . . . . ?
C13 C14 C15 O5 -178.3(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
O5 C15 C16 C17 177.6(3) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 O8 -177.4(3) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C14 C13 C18 C17 0.4(5) . . . . ?
C12 C13 C18 C17 -179.0(3) . . . . ?
O8 C17 C18 C13 177.4(3) . . . . ?
C16 C17 C18 C13 -0.9(5) . . . . ?
O6 C20 C19 O5 25.5(4) . . . . ?
O7 C20 C19 O5 -156.5(3) . . . . ?
O8 C21 C22 O10 -6.7(5) . . . . ?
O8 C21 C22 O9 170.7(3) . . . . ?
C4 C11 N1 C1 -1.4(5) . . . . ?
C10 C11 N1 C1 177.3(3) . . . . ?
C4 C11 N1 Zn1 -179.3(3) . . . . ?
C10 C11 N1 Zn1 -0.6(4) . . . . ?
C2 C1 N1 C11 1.4(6) . . . . ?
C2 C1 N1 Zn1 178.2(3) . . . . ?
O10 Zn1 N1 C11 88.8(2) 2_545 . . . ?
O2 Zn1 N1 C11 -95.6(2) 3_556 . . . ?
O2 Zn1 N1 C11 -178.5(2) . . . . ?
O6 Zn1 N1 C11 7.5(6) . . . . ?
N2 Zn1 N1 C11 0.2(2) . . . . ?
Zn1 Zn1 N1 C11 -136.8(2) 3_556 . . . ?
O10 Zn1 N1 C1 -88.2(4) 2_545 . . . ?
O2 Zn1 N1 C1 87.4(4) 3_556 . . . ?
O2 Zn1 N1 C1 4.5(4) . . . . ?
O6 Zn1 N1 C1 -169.5(4) . . . . ?
N2 Zn1 N1 C1 -176.8(4) . . . . ?
Zn1 Zn1 N1 C1 46.2(4) 3_556 . . . ?
C6 C10 N2 C9 -0.1(6) . . . . ?
C11 C10 N2 C9 -179.0(4) . . . . ?
C6 C10 N2 Zn1 178.5(3) . . . . ?
C11 C10 N2 Zn1 -0.5(4) . . . . ?
C8 C9 N2 C10 -0.2(6) . . . . ?
C8 C9 N2 Zn1 -178.2(4) . . . . ?
O10 Zn1 N2 C10 -89.3(2) 2_545 . . . ?
O2 Zn1 N2 C10 93.2(2) 3_556 . . . ?
O2 Zn1 N2 C10 72(5) . . . . ?
O6 Zn1 N2 C10 -178.1(2) . . . . ?
N1 Zn1 N2 C10 0.1(2) . . . . ?
Zn1 Zn1 N2 C10 92.7(3) 3_556 . . . ?
O10 Zn1 N2 C9 88.8(4) 2_545 . . . ?
O2 Zn1 N2 C9 -88.7(4) 3_556 . . . ?
O2 Zn1 N2 C9 -110(5) . . . . ?
O6 Zn1 N2 C9 0.0(4) . . . . ?
N1 Zn1 N2 C9 178.2(4) . . . . ?
Zn1 Zn1 N2 C9 -89.2(4) 3_556 . . . ?
O4 C12 O3 Zn2 -0.5(4) . . . 1_655 ?
C13 C12 O3 Zn2 179.1(2) . . . 1_655 ?
C16 C15 O5 C19 6.6(6) . . . . ?
C14 C15 O5 C19 -174.9(3) . . . . ?
C20 C19 O5 C15 -177.3(3) . . . . ?
C16 C17 O8 C21 -175.8(3) . . . . ?
C18 C17 O8 C21 5.8(5) . . . . ?
C22 C21 O8 C17 78.1(4) . . . . ?
O10 C22 O9 Zn2 11.7(5) . . . 2 ?
C21 C22 O9 Zn2 -165.5(2) . . . 2 ?
O9 C22 O10 Zn1 3.3(7) . . . 2 ?
C21 C22 O10 Zn1 -179.5(3) . . . 2 ?
