#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334828.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_4334828
loop_
_publ_author_name
'J. Tyler Simmons'
'John R. Allen'
'Deborah R. Morris'
'Ronald J. Clark'
'Cathy W. Levenson'
'Michael W. Davidson'
'Lei Zhu'
_publ_section_title
;
 Integrated and Passive 1,2,3-Triazolyl Groups in Fluorescent Indicators
 for Zinc(II) Ions: Thermodynamic and Kinetic Evaluations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5838
_journal_page_last               5850
_journal_paper_doi               10.1021/ic302798u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C21 H22 N6 O Zn, C2 H3 N, 2(Cl O4)'
_chemical_formula_sum            'C23 H25 Cl2 N7 O9 Zn'
_chemical_formula_weight         679.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2805(8)
_cell_length_b                   13.8930(9)
_cell_length_c                   17.6101(12)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.33
_cell_volume                     2759.9(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32096
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.8938
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       rod,
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0315P)²+1.2826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                6363
_reflns_number_total             6552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302798u_si_002_1.cif
_cod_data_source_block           zhu156
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_database_code               4334828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Zn1 Zn 0.237775(16) 0.959036(14) 0.070587(11) 0.01498(5) Uani 1 1 d .
C1 C 0.31794(18) 1.14487(13) -0.00397(10) 0.0211(4) Uani 1 1 d .
H1 H 0.2512 1.1733 0.0201 0.025 Uiso 1 1 calc R
C2 C 0.3919(2) 1.20227(14) -0.04737(11) 0.0264(4) Uani 1 1 d .
H2 H 0.3759 1.2690 -0.0533 0.032 Uiso 1 1 calc R
C3 C 0.48915(19) 1.16089(14) -0.08182(12) 0.0270(4) Uani 1 1 d .
H3 H 0.5416 1.1991 -0.1114 0.032 Uiso 1 1 calc R
C4 C 0.50976(17) 1.06317(13) -0.07301(11) 0.0226(4) Uani 1 1 d .
H4 H 0.5762 1.0336 -0.0965 0.027 Uiso 1 1 calc R
C5 C 0.43220(16) 1.00939(13) -0.02951(10) 0.0172(3) Uani 1 1 d .
C6 C 0.44736(17) 0.90142(13) -0.02082(10) 0.0184(4) Uani 1 1 d .
H6A H 0.4056 0.8680 -0.0626 0.022 Uiso 1 1 calc R
H6B H 0.5325 0.8847 -0.0239 0.022 Uiso 1 1 calc R
C7 C 0.47546(16) 0.89878(13) 0.11652(10) 0.0176(3) Uani 1 1 d .
H7A H 0.5138 0.9610 0.1046 0.021 Uiso 1 1 calc R
H7B H 0.5385 0.8502 0.1241 0.021 Uiso 1 1 calc R
C8 C 0.40378(17) 0.90858(13) 0.18820(10) 0.0173(3) Uani 1 1 d .
C9 C 0.45333(19) 0.89483(13) 0.25947(11) 0.0232(4) Uani 1 1 d .
H9 H 0.5338 0.8756 0.2644 0.028 Uiso 1 1 calc R
C10 C 0.3844(2) 0.90934(15) 0.32321(11) 0.0290(4) Uani 1 1 d .
H10 H 0.4170 0.9012 0.3725 0.035 Uiso 1 1 calc R
C11 C 0.2663(2) 0.93617(14) 0.31405(11) 0.0284(4) Uani 1 1 d .
H11 H 0.2171 0.9465 0.3571 0.034 Uiso 1 1 calc R
C12 C 0.22196(17) 0.94750(14) 0.24186(10) 0.0234(4) Uani 1 1 d .
H12 H 0.1411 0.9650 0.2357 0.028 Uiso 1 1 calc R
C13 C 0.61923(17) 0.66867(13) 0.22587(10) 0.0193(4) Uani 1 1 d .
H13 H 0.6956 0.6779 0.2042 0.023 Uiso 1 1 calc R
C14 C 0.60339(19) 0.67125(15) 0.30429(11) 0.0240(4) Uani 1 1 d .
H14 H 0.6694 0.6825 0.3366 0.029 Uiso 1 1 calc R
C15 C 0.49142(19) 0.65741(15) 0.33554(11) 0.0253(4) Uani 1 1 d .
H15 H 0.4810 0.6606 0.3890 0.030 Uiso 1 1 calc R
C16 C 0.39508(19) 0.63901(15) 0.28905(11) 0.0246(4) Uani 1 1 d .
H16 H 0.3191 0.6286 0.3108 0.029 Uiso 1 1 calc R
C17 C 0.40931(17) 0.63569(13) 0.20987(11) 0.0200(4) Uani 1 1 d .
H17 H 0.3440 0.6224 0.1775 0.024 Uiso 1 1 calc R
C18 C 0.52171(17) 0.65247(12) 0.18018(9) 0.0161(3) Uani 1 1 d .
C19 C 0.47591(16) 0.70054(12) 0.04351(10) 0.0158(3) Uani 1 1 d .
C20 C 0.53410(16) 0.67692(12) -0.02235(10) 0.0163(3) Uani 1 1 d .
H20 H 0.5133 0.6979 -0.0719 0.020 Uiso 1 1 calc R
C21 C 0.37078(16) 0.76466(12) 0.05481(10) 0.0161(3) Uani 1 1 d .
H21A H 0.3116 0.7504 0.0149 0.019 Uiso 1 1 calc R
H21B H 0.3341 0.7494 0.1045 0.019 Uiso 1 1 calc R
N1 N 0.33771(13) 1.04962(11) 0.00529(8) 0.0167(3) Uani 1 1 d .
N2 N 0.39912(13) 0.86945(10) 0.05259(8) 0.0148(3) Uani 1 1 d .
N3 N 0.28938(13) 0.93467(10) 0.17964(8) 0.0168(3) Uani 1 1 d .
N4 N 0.53835(13) 0.65296(10) 0.09862(8) 0.0150(3) Uani 1 1 d .
N5 N 0.62963(13) 0.60333(10) 0.06940(9) 0.0169(3) Uani 1 1 d .
N6 N 0.62631(14) 0.61849(11) -0.00460(8) 0.0160(3) Uani 1 1 d .
O9 O 0.10318(14) 1.05578(13) 0.09846(10) 0.0328(4) Uani 1 1 d .
H9A H 0.043(3) 1.062(2) 0.0702(18) 0.049 Uiso 1 1 d .
H9B H 0.095(3) 1.088(2) 0.1336(19) 0.049 Uiso 1 1 d .
Cl1 Cl 0.52041(5) 0.82145(4) 0.75781(3) 0.02734(11) Uani 1 1 d .
O1 O 0.40260(16) 0.81527(16) 0.72071(12) 0.0498(5) Uani 1 1 d .
O2 O 0.54147(19) 0.73122(14) 0.79248(12) 0.0510(5) Uani 1 1 d .
O3 O 0.60122(17) 0.83930(15) 0.69728(10) 0.0448(5) Uani 1 1 d .
O4 O 0.5175(3) 0.89722(18) 0.80986(12) 0.0875(10) Uani 1 1 d .
Cl2 Cl 0.81539(4) 0.05020(4) 0.96988(3) 0.02863(10) Uani 1 1 d .
O5 O 0.75406(19) 0.07457(14) 1.03804(10) 0.0510(5) Uani 1 1 d .
O6 O 0.79451(18) 0.12248(15) 0.91382(12) 0.0555(5) Uani 1 1 d .
O7 O 0.77590(15) -0.04183(12) 0.94312(10) 0.0432(4) Uani 1 1 d .
O8 O 0.94187(15) 0.04594(16) 0.98513(11) 0.0468(4) Uani 1 1 d .
C31 C 0.29316(19) 0.63495(16) 0.84018(15) 0.0337(5) Uani 1 1 d .
C32 C 0.3274(3) 0.5747(2) 0.7760(2) 0.0593(9) Uani 1 1 d .
H32A H 0.2692 0.5820 0.7351 0.089 Uiso 1 1 calc R
H32B H 0.3301 0.5072 0.7921 0.089 Uiso 1 1 calc R
H32C H 0.4058 0.5943 0.7577 0.089 Uiso 1 1 calc R
N31 N 0.2655(2) 0.68358(16) 0.88861(11) 0.0400(5) 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'
Cl Cl 0.1484 0.1585 '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
N6 Zn1 N3 129.15(6) 4_465 .
N6 Zn1 N1 110.34(6) 4_465 .
N3 Zn1 N1 118.40(6) . .
N6 Zn1 O9 91.48(6) 4_465 .
N3 Zn1 O9 95.35(6) . .
N1 Zn1 O9 97.88(7) . .
N6 Zn1 N2 97.39(6) 4_465 .
N3 Zn1 N2 78.91(6) . .
N1 Zn1 N2 79.24(6) . .
O9 Zn1 N2 171.13(6) . .
N1 C1 C2 122.09(18) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 118.82(18) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.51(18) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 119.03(18) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 121.83(17) . .
N1 C5 C6 116.89(17) . .
C4 C5 C6 121.26(17) . .
N2 C6 C5 110.20(15) . .
N2 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N2 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
N2 C7 C8 110.58(15) . .
N2 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
N3 C8 C9 121.58(18) . .
N3 C8 C7 116.39(16) . .
C9 C8 C7 122.00(17) . .
C10 C9 C8 119.26(19) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 118.93(18) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 119.07(18) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
N3 C12 C11 122.13(18) . .
N3 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C18 C13 C14 118.66(18) . .
C18 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C15 C14 C13 120.33(19) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 120.29(18) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 120.23(19) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 118.15(18) . .
C18 C17 H17 120.9 . .
C16 C17 H17 120.9 . .
C13 C18 C17 122.29(16) . .
C13 C18 N4 118.27(16) . .
C17 C18 N4 119.45(16) . .
C20 C19 N4 103.74(15) . .
C20 C19 C21 129.32(16) . .
N4 C19 C21 126.93(15) . .
N6 C20 C19 108.37(15) . .
N6 C20 H20 125.8 . .
C19 C20 H20 125.8 . .
N2 C21 C19 114.07(15) . .
N2 C21 H21A 108.7 . .
C19 C21 H21A 108.7 . .
N2 C21 H21B 108.7 . .
C19 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C5 N1 C1 118.71(16) . .
C5 N1 Zn1 115.84(12) . .
C1 N1 Zn1 125.43(13) . .
C6 N2 C7 111.80(14) . .
C6 N2 C21 113.40(13) . .
C7 N2 C21 112.03(14) . .
C6 N2 Zn1 104.98(10) . .
C7 N2 Zn1 102.36(10) . .
C21 N2 Zn1 111.51(11) . .
C8 N3 C12 119.03(16) . .
C8 N3 Zn1 115.07(12) . .
C12 N3 Zn1 125.78(13) . .
N5 N4 C19 111.78(14) . .
N5 N4 C18 118.51(14) . .
C19 N4 C18 129.67(15) . .
N6 N5 N4 105.94(14) . .
N5 N6 C20 110.17(14) . .
N5 N6 Zn1 117.67(11) . 4_565
C20 N6 Zn1 131.54(12) . 4_565
Zn1 O9 H9A 121(2) . .
Zn1 O9 H9B 131(2) . .
H9A O9 H9B 109(3) . .
O4 Cl1 O2 112.87(15) . .
O4 Cl1 O3 112.01(14) . .
O2 Cl1 O3 111.71(13) . .
O4 Cl1 O1 108.18(18) . .
O2 Cl1 O1 106.82(12) . .
O3 Cl1 O1 104.71(11) . .
O5 Cl2 O6 109.57(13) . .
O5 Cl2 O7 109.73(11) . .
O6 Cl2 O7 110.41(12) . .
O5 Cl2 O8 109.30(12) . .
O6 Cl2 O8 108.57(13) . .
O7 Cl2 O8 109.24(11) . .
N31 C31 C32 178.1(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N6 2.0228(15) 4_465
Zn1 N3 2.0351(15) .
Zn1 N1 2.0437(15) .
Zn1 O9 2.0862(15) .
Zn1 N2 2.2276(15) .
C1 N1 1.352(2) .
C1 C2 1.384(3) .
C1 H1 0.9500 .
C2 C3 1.379(3) .
C2 H2 0.9500 .
C3 C4 1.386(3) .
C3 H3 0.9500 .
C4 C5 1.382(3) .
C4 H4 0.9500 .
C5 N1 1.351(2) .
C5 C6 1.517(2) .
C6 N2 1.471(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.475(2) .
C7 C8 1.505(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N3 1.349(2) .
C8 C9 1.387(3) .
C9 C10 1.380(3) .
C9 H9 0.9500 .
C10 C11 1.393(3) .
C10 H10 0.9500 .
C11 C12 1.375(3) .
C11 H11 0.9500 .
C12 N3 1.346(2) .
C12 H12 0.9500 .
C13 C18 1.381(3) .
C13 C14 1.393(3) .
C13 H13 0.9500 .
C14 C15 1.391(3) .
C14 H14 0.9500 .
C15 C16 1.384(3) .
C15 H15 0.9500 .
C16 C17 1.404(3) .
C16 H16 0.9500 .
C17 C18 1.391(3) .
C17 H17 0.9500 .
C18 N4 1.448(2) .
C19 C20 1.372(2) .
C19 N4 1.369(2) .
C19 C21 1.497(2) .
C20 N6 1.356(2) .
C20 H20 0.9500 .
C21 N2 1.491(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
N4 N5 1.342(2) .
N5 N6 1.321(2) .
N6 Zn1 2.0228(15) 4_565
O9 H9A 0.85(3) .
O9 H9B 0.77(3) .
Cl1 O4 1.396(2) .
Cl1 O2 1.4143(18) .
Cl1 O3 1.4244(18) .
Cl1 O1 1.483(2) .
Cl2 O5 1.4263(18) .
Cl2 O6 1.4278(19) .
Cl2 O7 1.4335(17) .
Cl2 O8 1.4530(17) .
C31 N31 1.132(3) .
C31 C32 1.459(4) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
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 C1 C2 C3 -0.4(3) . .
C1 C2 C3 C4 0.7(3) . .
C2 C3 C4 C5 -0.2(3) . .
C3 C4 C5 N1 -0.7(3) . .
C3 C4 C5 C6 177.24(18) . .
N1 C5 C6 N2 -30.4(2) . .
C4 C5 C6 N2 151.50(17) . .
N2 C7 C8 N3 -30.1(2) . .
N2 C7 C8 C9 152.10(17) . .
N3 C8 C9 C10 -0.8(3) . .
C7 C8 C9 C10 176.91(18) . .
C8 C9 C10 C11 0.9(3) . .
C9 C10 C11 C12 -0.1(3) . .
C10 C11 C12 N3 -0.8(3) . .
C18 C13 C14 C15 0.2(3) . .
C13 C14 C15 C16 1.3(3) . .
C14 C15 C16 C17 -1.0(3) . .
C15 C16 C17 C18 -0.8(3) . .
C14 C13 C18 C17 -2.1(3) . .
C14 C13 C18 N4 178.07(16) . .
C16 C17 C18 C13 2.3(3) . .
C16 C17 C18 N4 -177.79(16) . .
N4 C19 C20 N6 -0.29(19) . .
C21 C19 C20 N6 178.39(17) . .
C20 C19 C21 N2 -77.8(2) . .
N4 C19 C21 N2 100.6(2) . .
C4 C5 N1 C1 1.1(3) . .
C6 C5 N1 C1 -176.96(16) . .
C4 C5 N1 Zn1 -177.51(14) . .
C6 C5 N1 Zn1 4.4(2) . .
C2 C1 N1 C5 -0.5(3) . .
C2 C1 N1 Zn1 177.94(14) . .
N6 Zn1 N1 C5 -80.32(13) 4_465 .
N3 Zn1 N1 C5 84.67(13) . .
O9 Zn1 N1 C5 -174.85(12) . .
N2 Zn1 N1 C5 13.65(12) . .
N6 Zn1 N1 C1 101.16(15) 4_465 .
N3 Zn1 N1 C1 -93.86(15) . .
O9 Zn1 N1 C1 6.62(15) . .
N2 Zn1 N1 C1 -164.87(15) . .
C5 C6 N2 C7 -72.73(19) . .
C5 C6 N2 C21 159.45(15) . .
C5 C6 N2 Zn1 37.49(16) . .
C8 C7 N2 C6 153.47(15) . .
C8 C7 N2 C21 -77.98(18) . .
C8 C7 N2 Zn1 41.59(15) . .
C19 C21 N2 C6 62.10(19) . .
C19 C21 N2 C7 -65.60(18) . .
C19 C21 N2 Zn1 -179.65(11) . .
N6 Zn1 N2 C6 81.15(11) 4_465 .
N3 Zn1 N2 C6 -150.29(11) . .
N1 Zn1 N2 C6 -28.24(11) . .
N6 Zn1 N2 C7 -161.97(11) 4_465 .
N3 Zn1 N2 C7 -33.40(11) . .
N1 Zn1 N2 C7 88.64(11) . .
N6 Zn1 N2 C21 -42.03(11) 4_465 .
N3 Zn1 N2 C21 86.53(11) . .
N1 Zn1 N2 C21 -151.43(12) . .
C9 C8 N3 C12 -0.1(3) . .
C7 C8 N3 C12 -177.93(16) . .
C9 C8 N3 Zn1 176.35(14) . .
C7 C8 N3 Zn1 -1.5(2) . .
C11 C12 N3 C8 0.9(3) . .
C11 C12 N3 Zn1 -175.08(14) . .
N6 Zn1 N3 C8 110.69(13) 4_465 .
N1 Zn1 N3 C8 -51.05(14) . .
O9 Zn1 N3 C8 -153.00(13) . .
N2 Zn1 N3 C8 20.16(12) . .
N6 Zn1 N3 C12 -73.17(17) 4_465 .
N1 Zn1 N3 C12 125.09(15) . .
O9 Zn1 N3 C12 23.13(16) . .
N2 Zn1 N3 C12 -163.71(15) . .
C20 C19 N4 N5 0.26(19) . .
C21 C19 N4 N5 -178.46(16) . .
C20 C19 N4 C18 177.81(17) . .
C21 C19 N4 C18 -0.9(3) . .
C13 C18 N4 N5 46.8(2) . .
C17 C18 N4 N5 -133.09(17) . .
C13 C18 N4 C19 -130.63(19) . .
C17 C18 N4 C19 49.5(3) . .
C19 N4 N5 N6 -0.13(19) . .
C18 N4 N5 N6 -177.98(15) . .
N4 N5 N6 C20 -0.06(19) . .
N4 N5 N6 Zn1 -172.05(10) . 4_565
C19 C20 N6 N5 0.2(2) . .
C19 C20 N6 Zn1 170.74(12) . 4_565
