#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/74/2207476.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207476
loop_
_publ_author_name
'Aghabozorg, Hossein'
'Bahar Nakhjavan'
'Fatemeh Zabihi'
'Ramezanipour, Farshid'
'Aghabozorg, Hamid Reza'
_publ_section_title
;
 Infinite hydrogen-bonded chains in tris(1,10-phenanthroline)zinc(II)
 nitrate bis(glutaric acid) dihydrate
;
_journal_coeditor_code           CF6474
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2664
_journal_page_last               m2666
_journal_paper_doi               10.1107/S1600536805037633
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C12 H8 N2)3] (N O3)2, 2C5 H8 O4, 2H2 O'
_chemical_formula_moiety         'C36 H24 N6 Zn 2+, 2N O3 -, 2C5 H8 O4, 2H2 O'
_chemical_formula_sum            'C46 H44 N8 O16 Zn'
_chemical_formula_weight         1030.28
_chemical_name_systematic
;
tris(1,10-phenanthroline)zinc(II) nitrate bis(glutaric acid) dihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.351(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.923(4)
_cell_length_b                   14.532(3)
_cell_length_c                   14.820(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     4700.9(16)
_computing_cell_refinement       P3/PC
_computing_data_collection       'P3/PC (Siemens, 1989)'
_computing_data_reduction        P3/PC
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rebuilt Syntex P2₁/Siemens P3 four-circle'
_diffrn_measurement_method       ω/2θ
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5202
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0363
_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)+(0.004P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                3736
_reflns_number_total             5067
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6474.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4700.9(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207476
_cod_database_fobs_code          2207476
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 0.0000 0.73212(2) 0.2500 0.02714(8) Uani d S 1 . . Zn
O1 -0.14680(7) 0.75810(13) 0.74715(10) 0.0618(5) Uani d . 1 . . O
O2 -0.24530(7) 0.72915(13) 0.71339(10) 0.0607(5) Uani d . 1 . . O
H2 -0.2465 0.7222 0.7681 0.091 Uiso d R 1 . . H
O3 -0.06821(7) 1.02790(10) 0.55183(9) 0.0418(4) Uani d . 1 . . O
H3 -0.0391 1.0520 0.5301 0.063 Uiso d R 1 . . H
O4 -0.03246(7) 0.89612(10) 0.50080(9) 0.0403(4) Uani d . 1 . . O
O5 -0.27218(8) 1.02257(13) 0.91832(14) 0.0705(6) Uani d . 1 A . O
O6A -0.30714(11) 0.88776(17) 0.9376(2) 0.0556(7) Uani d P 0.75 A 1 O
O7A -0.21506(12) 0.92337(18) 0.9851(2) 0.0862(10) Uani d P 0.75 A 1 O
O6B -0.2934(5) 0.8860(8) 0.9799(7) 0.081(4) Uiso d P 0.25 A 2 O
O7B -0.2313(5) 0.8980(5) 0.8935(7) 0.104(3) Uani d PD 0.25 A 2 O
N1 -0.05780(7) 0.84707(11) 0.27448(9) 0.0265(3) Uani d . 1 . . N
N2 0.03378(7) 0.71777(10) 0.39154(10) 0.0275(4) Uani d . 1 . . N
N3 0.06276(8) 0.63367(11) 0.20103(10) 0.0307(4) Uani d . 1 . . N
N4 -0.26383(9) 0.94350(15) 0.94210(14) 0.0468(5) Uani d D 1 . . N
C1 -0.11436(9) 0.84711(14) 0.30069(12) 0.0305(4) Uani d . 1 . . C
H1A -0.1343 0.7896 0.3065 0.037 Uiso calc R 1 . . H
C2 -0.14563(9) 0.92641(14) 0.31989(13) 0.0351(5) Uani d . 1 . . C
H2A -0.1856 0.9229 0.3395 0.042 Uiso calc R 1 . . H
C3 -0.11815(9) 1.01004(15) 0.31031(13) 0.0342(5) Uani d . 1 . . C
H3A -0.1389 1.0652 0.3233 0.041 Uiso calc R 1 . . H
C4 -0.05893(9) 1.01358(13) 0.28110(12) 0.0290(4) Uani d . 1 . . C
C5 -0.03045(8) 0.92989(12) 0.26476(11) 0.0245(4) Uani d . 1 . . C
C6 -0.02768(9) 1.09792(13) 0.26570(13) 0.0355(5) Uani d . 1 . . C
H6A -0.0466 1.1548 0.2780 0.043 Uiso calc R 1 . . H
C7 0.08121(9) 0.75863(13) 0.43619(12) 0.0320(4) Uani d . 1 . . C
H7A 0.1063 0.7970 0.4033 0.038 Uiso calc R 1 . . H
C8 0.09640(9) 0.74829(14) 0.52941(13) 0.0367(5) Uani d . 1 . . C
H8A 0.1312 0.7785 0.5588 0.044 Uiso calc R 1 . . H
C9 0.06029(10) 0.69402(14) 0.57721(13) 0.0369(5) Uani d . 1 . . C
H9A 0.0698 0.6863 0.6406 0.044 Uiso calc R 1 . . H
C10 0.00906(9) 0.64952(14) 0.53303(12) 0.0324(5) Uani d . 1 . . C
C11 -0.00219(9) 0.66354(13) 0.43899(12) 0.0281(4) Uani d . 1 . . C
C12 0.10933(10) 0.59118(14) 0.24712(14) 0.0390(5) Uani d . 1 . . C
H12A 0.1161 0.6018 0.3105 0.047 Uiso calc R 1 . . H
C13 0.14887(11) 0.53157(16) 0.20707(15) 0.0472(6) Uani d . 1 . . C
H13A 0.1814 0.5020 0.2427 0.057 Uiso calc R 1 . . H
C14 0.13995(11) 0.51657(16) 0.11611(15) 0.0463(6) Uani d . 1 . . C
H14A 0.1664 0.4762 0.0877 0.056 Uiso calc R 1 . . H
C15 0.09173(10) 0.56064(14) 0.06436(13) 0.0353(5) Uani d . 1 . . C
C16 0.05378(9) 0.61850(13) 0.11001(12) 0.0293(4) Uani d . 1 . . C
C17 0.07919(10) 0.54842(15) -0.03155(14) 0.0405(5) Uani d . 1 . . C
H17A 0.1051 0.5100 -0.0631 0.049 Uiso calc R 1 . . H
C18 0.03116(10) 0.59063(15) -0.07752(14) 0.0401(5) Uani d . 1 . . C
H18A 0.0238 0.5811 -0.1410 0.048 Uiso calc R 1 . . H
C19 -0.18981(10) 0.74723(15) 0.69192(14) 0.0398(5) Uani d . 1 . . C
C20 -0.18764(10) 0.75029(15) 0.59150(13) 0.0437(6) Uani d . 1 . . C
H20A -0.2231 0.7864 0.5647 0.052 Uiso calc R 1 . . H
H20B -0.1921 0.6868 0.5675 0.052 Uiso calc R 1 . . H
C21 -0.12914(10) 0.79199(14) 0.56012(15) 0.0423(5) Uani d . 1 . . C
H21A -0.0933 0.7678 0.5984 0.051 Uiso calc R 1 . . H
H21B -0.1251 0.7728 0.4969 0.051 Uiso calc R 1 . . H
C22 -0.12890(9) 0.89590(13) 0.56513(13) 0.0341(5) Uani d . 1 . . C
H22A -0.1645 0.9197 0.5261 0.041 Uiso calc R 1 . . H
H22B -0.1340 0.9147 0.6282 0.041 Uiso calc R 1 . . H
C23 -0.07189(10) 0.93914(14) 0.53654(13) 0.0323(5) Uani d . 1 . . C
O1W -0.26836(8) 0.71542(12) 0.88169(11) 0.0662(5) Uani d . 1 . . O
H1W1 -0.2639 0.6785 0.9236 0.099 Uiso d R 1 . . H
H1W2 -0.2740 0.7646 0.9068 0.099 Uiso d R 1 . . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn1 N1 . 2 77.90(8) yes
N1 Zn1 N3 . 2 93.11(6) yes
N1 Zn1 N3 2 2 167.83(6) ?
N1 Zn1 N3 . . 167.83(6) yes
N1 Zn1 N3 2 . 93.10(6) ?
N3 Zn1 N3 2 . 96.90(9) yes
N1 Zn1 N2 . 2 94.85(6) yes
N1 Zn1 N2 2 2 93.73(5) ?
N3 Zn1 N2 2 2 95.20(6) ?
N3 Zn1 N2 . 2 77.40(6) yes
N1 Zn1 N2 . . 93.73(5) yes
N1 Zn1 N2 2 . 94.85(6) ?
N3 Zn1 N2 2 . 77.40(6) ?
N3 Zn1 N2 . . 95.20(6) yes
N2 Zn1 N2 2 . 168.96(8) yes
C19 O2 H2 . . 112.4 ?
C23 O3 H3 . . 113.0 ?
C1 N1 C5 . . 117.52(17) ?
C1 N1 Zn1 . . 128.96(14) ?
C5 N1 Zn1 . . 113.46(12) ?
C7 N2 C11 . . 118.03(16) ?
C7 N2 Zn1 . . 128.57(13) ?
C11 N2 Zn1 . . 113.25(12) ?
C12 N3 C16 . . 117.87(17) ?
C12 N3 Zn1 . . 128.31(14) ?
C16 N3 Zn1 . . 113.73(13) ?
O5 N4 O6B . . 135.1(6) ?
O5 N4 O7A . . 118.6(2) ?
O6B N4 O7A . . 94.1(5) ?
O5 N4 O6A . . 120.5(2) ?
O6B N4 O6A . . 31.5(4) ?
O7A N4 O6A . . 119.7(2) ?
O5 N4 O7B . . 114.4(5) ?
O6B N4 O7B . . 104.9(7) ?
O7A N4 O7B . . 69.9(5) ?
O6A N4 O7B . . 95.6(5) ?
N1 C1 C2 . . 123.51(19) ?
N1 C1 H1A . . 118.2 ?
C2 C1 H1A . . 118.2 ?
C3 C2 C1 . . 119.11(19) ?
C3 C2 H2A . . 120.4 ?
C1 C2 H2A . . 120.4 ?
C2 C3 C4 . . 119.45(19) ?
C2 C3 H3A . . 120.3 ?
C4 C3 H3A . . 120.3 ?
C5 C4 C3 . . 117.46(18) ?
C5 C4 C6 . . 119.24(17) ?
C3 C4 C6 . . 123.29(18) ?
N1 C5 C4 . . 122.93(16) ?
N1 C5 C5 . 2 117.52(10) ?
C4 C5 C5 . 2 119.54(11) ?
C6 C6 C4 2 . 121.16(11) ?
C6 C6 H6A 2 . 119.4 ?
C4 C6 H6A . . 119.4 ?
N2 C7 C8 . . 123.41(19) ?
N2 C7 H7A . . 118.3 ?
C8 C7 H7A . . 118.3 ?
C9 C8 C7 . . 118.65(19) ?
C9 C8 H8A . . 120.7 ?
C7 C8 H8A . . 120.7 ?
C8 C9 C10 . . 120.18(18) ?
C8 C9 H9A . . 119.9 ?
C10 C9 H9A . . 119.9 ?
C9 C10 C11 . . 116.99(18) ?
C9 C10 C18 . 2 124.09(18) ?
C11 C10 C18 . 2 118.92(19) ?
N2 C11 C10 . . 122.74(18) ?
N2 C11 C16 . 2 117.95(16) ?
C10 C11 C16 . 2 119.31(18) ?
N3 C12 C13 . . 123.3(2) ?
N3 C12 H12A . . 118.4 ?
C13 C12 H12A . . 118.4 ?
C14 C13 C12 . . 118.9(2) ?
C14 C13 H13A . . 120.6 ?
C12 C13 H13A . . 120.6 ?
C13 C14 C15 . . 120.0(2) ?
C13 C14 H14A . . 120.0 ?
C15 C14 H14A . . 120.0 ?
C16 C15 C14 . . 117.49(19) ?
C16 C15 C17 . . 119.07(19) ?
C14 C15 C17 . . 123.4(2) ?
N3 C16 C15 . . 122.53(18) ?
N3 C16 C11 . 2 117.32(17) ?
C15 C16 C11 . 2 120.15(17) ?
C18 C17 C15 . . 120.9(2) ?
C18 C17 H17A . . 119.6 ?
C15 C17 H17A . . 119.6 ?
C17 C18 C10 . 2 121.66(19) ?
C17 C18 H18A . . 119.2 ?
C10 C18 H18A 2 . 119.2 ?
O1 C19 O2 . . 123.2(2) ?
O1 C19 C20 . . 125.4(2) ?
O2 C19 C20 . . 111.34(18) ?
C19 C20 C21 . . 114.84(18) ?
C19 C20 H20A . . 108.6 ?
C21 C20 H20A . . 108.6 ?
C19 C20 H20B . . 108.6 ?
C21 C20 H20B . . 108.6 ?
H20A C20 H20B . . 107.5 ?
C22 C21 C20 . . 112.34(19) ?
C22 C21 H21A . . 109.1 ?
C20 C21 H21A . . 109.1 ?
C22 C21 H21B . . 109.1 ?
C20 C21 H21B . . 109.1 ?
H21A C21 H21B . . 107.9 ?
C23 C22 C21 . . 113.90(18) ?
C23 C22 H22A . . 108.8 ?
C21 C22 H22A . . 108.8 ?
C23 C22 H22B . . 108.8 ?
C21 C22 H22B . . 108.8 ?
H22A C22 H22B . . 107.7 ?
O4 C23 O3 . . 122.8(2) ?
O4 C23 C22 . . 123.34(18) ?
O3 C23 C22 . . 113.85(18) ?
H1W1 O1W H1W2 . . 103.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 . 2.1478(16) yes
Zn1 N1 2 2.1478(16) ?
Zn1 N3 2 2.1572(16) ?
Zn1 N3 . 2.1572(16) yes
Zn1 N2 2 2.1683(15) ?
Zn1 N2 . 2.1683(15) yes
O1 C19 . 1.200(2) ?
O2 C19 . 1.312(2) ?
O2 H2 . 0.8201 ?
O3 C23 . 1.311(2) ?
O3 H3 . 0.8199 ?
O4 C23 . 1.226(2) ?
O5 N4 . 1.211(2) ?
O6A N4 . 1.245(3) ?
O7A N4 . 1.228(3) ?
O6B N4 . 1.224(12) ?
O7B N4 . 1.249(4) ?
N1 C1 . 1.334(2) ?
N1 C5 . 1.358(2) ?
N2 C7 . 1.320(2) ?
N2 C11 . 1.357(2) ?
N3 C12 . 1.327(3) ?
N3 C16 . 1.363(2) ?
C1 C2 . 1.384(3) ?
C1 H1A . 0.950 ?
C2 C3 . 1.370(3) ?
C2 H2A . 0.950 ?
C3 C4 . 1.407(3) ?
C3 H3A . 0.950 ?
C4 C5 . 1.398(3) ?
C4 C6 . 1.433(3) ?
C5 C5 2 1.443(3) ?
C6 C6 2 1.340(4) ?
C6 H6A . 0.950 ?
C7 C8 . 1.399(3) ?
C7 H7A . 0.950 ?
C8 C9 . 1.362(3) ?
C8 H8A . 0.950 ?
C9 C10 . 1.404(3) ?
C9 H9A . 0.950 ?
C10 C11 . 1.407(2) ?
C10 C18 2 1.433(3) ?
C11 C16 2 1.443(3) ?
C12 C13 . 1.396(3) ?
C12 H12A . 0.950 ?
C13 C14 . 1.361(3) ?
C13 H13A . 0.950 ?
C14 C15 . 1.402(3) ?
C14 H14A . 0.950 ?
C15 C16 . 1.401(3) ?
C15 C17 . 1.433(3) ?
C16 C11 2 1.443(3) ?
C17 C18 . 1.347(3) ?
C17 H17A . 0.950 ?
C18 C10 2 1.433(3) ?
C18 H18A . 0.950 ?
C19 C20 . 1.494(3) ?
C20 C21 . 1.530(3) ?
C20 H20A . 0.990 ?
C20 H20B . 0.990 ?
C21 C22 . 1.512(3) ?
C21 H21A . 0.990 ?
C21 H21B . 0.990 ?
C22 C23 . 1.495(3) ?
C22 H22A . 0.990 ?
C22 H22B . 0.990 ?
O1W H1W1 . 0.8201 ?
O1W H1W2 . 0.820 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2 O1W . 0.82 1.80 2.598(2) 166 yes
O3 H3 O4 5_576 0.82 1.84 2.649(2) 171 yes
O1W H1W1 O6B 7_467 0.82 2.04 2.774(11) 149 yes
O1W H1W1 O7A 7_467 0.82 2.09 2.869(3) 160 yes
O1W H1W2 O6A . 0.82 2.00 2.795(3) 163 yes
O1W H1W2 O6B . 0.82 2.13 2.952(11) 175 yes
O1W H1W2 O7B . 0.82 2.17 2.776(9) 131 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 Zn1 N1 C1 2 . -178.27(19)
N3 Zn1 N1 C1 2 . -6.54(16)
N3 Zn1 N1 C1 . . 138.8(3)
N2 Zn1 N1 C1 2 . 88.95(16)
N2 Zn1 N1 C1 . . -84.10(16)
N1 Zn1 N1 C5 2 . -1.19(9)
N3 Zn1 N1 C5 2 . 170.53(12)
N3 Zn1 N1 C5 . . -44.2(3)
N2 Zn1 N1 C5 2 . -93.97(12)
N2 Zn1 N1 C5 . . 92.98(12)
N1 Zn1 N2 C7 . . -88.13(16)
N1 Zn1 N2 C7 2 . -9.98(16)
N3 Zn1 N2 C7 2 . 179.52(17)
N3 Zn1 N2 C7 . . 83.59(16)
N2 Zn1 N2 C7 2 . 130.91(16)
N1 Zn1 N2 C11 . . 87.38(13)
N1 Zn1 N2 C11 2 . 165.53(12)
N3 Zn1 N2 C11 2 . -4.98(12)
N3 Zn1 N2 C11 . . -100.90(13)
N2 Zn1 N2 C11 2 . -53.58(12)
N1 Zn1 N3 C12 . . 130.2(3)
N1 Zn1 N3 C12 2 . 88.35(18)
N3 Zn1 N3 C12 2 . -84.70(17)
N2 Zn1 N3 C12 2 . -178.52(19)
N2 Zn1 N3 C12 . . -6.81(18)
N1 Zn1 N3 C16 . . -46.2(4)
N1 Zn1 N3 C16 2 . -88.11(13)
N3 Zn1 N3 C16 2 . 98.84(14)
N2 Zn1 N3 C16 2 . 5.02(13)
N2 Zn1 N3 C16 . . 176.73(13)
C5 N1 C1 C2 . . -1.3(3)
Zn1 N1 C1 C2 . . 175.70(14)
N1 C1 C2 C3 . . 1.2(3)
C1 C2 C3 C4 . . 0.1(3)
C2 C3 C4 C5 . . -1.2(3)
C2 C3 C4 C6 . . 177.41(19)
C1 N1 C5 C4 . . 0.1(3)
Zn1 N1 C5 C4 . . -177.34(14)
C1 N1 C5 C5 . 2 -179.20(19)
Zn1 N1 C5 C5 . 2 3.4(2)
C3 C4 C5 N1 . . 1.1(3)
C6 C4 C5 N1 . . -177.53(17)
C3 C4 C5 C5 . 2 -179.6(2)
C6 C4 C5 C5 . 2 1.8(3)
C5 C4 C6 C6 . 2 1.3(3)
C3 C4 C6 C6 . 2 -177.2(2)
C11 N2 C7 C8 . . 0.5(3)
Zn1 N2 C7 C8 . . 175.80(14)
N2 C7 C8 C9 . . -0.6(3)
C7 C8 C9 C10 . . 0.2(3)
C8 C9 C10 C11 . . 0.3(3)
C8 C9 C10 C18 . 2 179.45(19)
C7 N2 C11 C10 . . 0.1(3)
Zn1 N2 C11 C10 . . -175.94(14)
C7 N2 C11 C16 . 2 -179.63(17)
Zn1 N2 C11 C16 . 2 4.3(2)
C9 C10 C11 N2 . . -0.5(3)
C18 C10 C11 N2 2 . -179.65(18)
C9 C10 C11 C16 . 2 179.22(18)
C18 C10 C11 C16 2 2 0.1(3)
C16 N3 C12 C13 . . -0.6(3)
Zn1 N3 C12 C13 . . -176.91(16)
N3 C12 C13 C14 . . 0.7(4)
C12 C13 C14 C15 . . 0.0(4)
C13 C14 C15 C16 . . -0.7(3)
C13 C14 C15 C17 . . -179.9(2)
C12 N3 C16 C15 . . -0.2(3)
Zn1 N3 C16 C15 . . 176.64(15)
C12 N3 C16 C11 . 2 178.68(18)
Zn1 N3 C16 C11 . 2 -4.5(2)
C14 C15 C16 N3 . . 0.8(3)
C17 C15 C16 N3 . . -179.94(18)
C14 C15 C16 C11 . 2 -178.03(19)
C17 C15 C16 C11 . 2 1.2(3)
C16 C15 C17 C18 . . -1.0(3)
C14 C15 C17 C18 . . 178.2(2)
C15 C17 C18 C10 . 2 0.3(3)
O1 C19 C20 C21 . . -14.5(3)
O2 C19 C20 C21 . . 166.71(19)
C19 C20 C21 C22 . . -77.7(2)
C20 C21 C22 C23 . . 178.96(17)
C21 C22 C23 O4 . . 9.3(3)
C21 C22 C23 O3 . . -171.69(18)
