#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216826.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_7216826
loop_
_publ_author_name
'Kojima, Tatsuhiro'
'Yamada, Tomofumi'
'Yakiyama, Yumi'
'Ishikawa, Eri'
'Morita, Yasushi'
'Ebihara, Masahiro'
'Kawano, Masaki'
_publ_section_title
;
 The diversity of Zn(ii) coordination networks composed of
 multi-interactive ligand TPHAP−via weak intermolecular interaction
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6335
_journal_paper_doi               10.1039/c3ce42382d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'(Zn 2+), (I 1-), (C22 H12 N9 1-), 6(C1 H4 O1), 2(C6 H5 N1 O2)'
_chemical_formula_sum            'C40 H46 I N11 O10 Zn'
_chemical_formula_weight         1033.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            36
_cell_length_a                   44.006(1)
_cell_length_b                   44.006(1)
_cell_length_c                   28.267(1)
_cell_measurement_reflns_used    140618
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      1.49
_cell_volume                     47406(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'Crystal Clear (Molecular Structure Corporation, 2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'RIGAKU Mercury CCD system'
_diffrn_measurement_method       'oscillation method, ω scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'KEK PF-AR NW2 beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            140618
_diffrn_reflns_theta_full        24.42
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1.0643
_exptl_absorpt_correction_T_min  0.8029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON MULABS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             18936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.123
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         12797
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1240
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3556
_refine_ls_wR_factor_ref         0.3849
_reflns_number_gt                7155
_reflns_number_total             12797
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42382d.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7216826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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 0.492837(19) 0.645565(17) -0.193100(19) 0.0673(3) Uani 1 1 d . . .
I1 I 0.454047(19) 0.671974(19) -0.19214(2) 0.1174(3) Uani 1 1 d . . .
N1 N 0.54373(13) 0.68255(11) -0.17890(13) 0.0644(12) Uani 1 1 d . . .
C1 C 0.55882(18) 0.71303(15) -0.20397(18) 0.0698(15) Uani 1 1 d . . .
H1 H 0.5453 0.7158 -0.2280 0.084 Uiso 1 1 calc R . .
C2 C 0.59192(17) 0.73954(16) -0.19655(18) 0.0677(14) Uani 1 1 d . . .
H2 H 0.6017 0.7602 -0.2154 0.081 Uiso 1 1 calc R . .
C3 C 0.61129(17) 0.73572(14) -0.16044(16) 0.0651(14) Uani 1 1 d . . .
C4 C 0.59688(16) 0.70488(14) -0.13556(16) 0.0622(13) Uani 1 1 d . . .
H4 H 0.6098 0.7016 -0.1112 0.075 Uiso 1 1 calc R . .
C5 C 0.56288(18) 0.67842(15) -0.14658(17) 0.0690(15) Uani 1 1 d . . .
H5 H 0.5533 0.6567 -0.1302 0.083 Uiso 1 1 calc R . .
N2 N 0.79538(13) 0.94234(12) -0.30932(13) 0.0643(11) Uani 1 1 d . . .
C7 C 0.81080(18) 0.94512(15) -0.26707(17) 0.0707(15) Uani 1 1 d . . .
H7 H 0.8336 0.9646 -0.2618 0.085 Uiso 1 1 calc R . .
C8 C 0.79530(16) 0.92122(15) -0.23146(17) 0.0689(14) Uani 1 1 d . . .
H8 H 0.8069 0.9243 -0.2020 0.083 Uiso 1 1 calc R . .
C9 C 0.76224(16) 0.89233(14) -0.23896(16) 0.0654(14) Uani 1 1 d . . .
C10 C 0.74532(17) 0.89022(17) -0.28168(18) 0.0815(19) Uani 1 1 d . . .
H10 H 0.7221 0.8716 -0.2872 0.098 Uiso 1 1 calc R . .
C11 C 0.76252(18) 0.91507(16) -0.31525(18) 0.0802(18) Uani 1 1 d . . .
H11 H 0.7509 0.9132 -0.3443 0.096 Uiso 1 1 calc R . .
N3 N 0.79362(15) 0.83520(13) 0.07889(13) 0.0674(12) Uani 1 1 d . . .
C13 C 0.7641(2) 0.8069(2) 0.0683(2) 0.087(2) Uani 1 1 d . . .
H13 H 0.7541 0.7885 0.0909 0.104 Uiso 1 1 calc R . .
C14 C 0.74650(18) 0.80237(17) 0.02634(19) 0.0789(18) Uani 1 1 d . . .
H14 H 0.7249 0.7813 0.0210 0.095 Uiso 1 1 calc R . .
C15 C 0.75936(17) 0.82709(15) -0.00684(16) 0.0670(14) Uani 1 1 d . . .
C16 C 0.7898(3) 0.8578(2) 0.0037(2) 0.123(3) Uani 1 1 d . . .
H16 H 0.7995 0.8767 -0.0181 0.148 Uiso 1 1 calc R . .
C17 C 0.8063(3) 0.8605(2) 0.0475(2) 0.125(4) Uani 1 1 d . . .
H17 H 0.8274 0.8815 0.0546 0.150 Uiso 1 1 calc R . .
C6 C 0.64740(15) 0.76556(13) -0.15055(16) 0.0591(13) Uani 1 1 d . . .
N4 N 0.66181(13) 0.78894(12) -0.18643(13) 0.0643(11) Uani 1 1 d . . .
C19 C 0.69456(15) 0.81558(13) -0.17851(15) 0.0582(12) Uani 1 1 d . . .
N5 N 0.71119(13) 0.83996(11) -0.21264(13) 0.0632(11) Uani 1 1 d . . .
C12 C 0.74365(17) 0.86480(14) -0.20147(16) 0.0650(14) Uani 1 1 d . . .
N6 N 0.76233(13) 0.86996(12) -0.16166(14) 0.0694(12) Uani 1 1 d . . .
C20 C 0.74517(17) 0.84583(14) -0.12752(15) 0.0664(14) Uani 1 1 d . . .
N7 N 0.76101(14) 0.84842(12) -0.08504(13) 0.0679(12) Uani 1 1 d . . .
C18 C 0.74208(17) 0.82359(15) -0.05365(15) 0.0641(14) Uani 1 1 d . . .
N8 N 0.70915(14) 0.79542(12) -0.05741(13) 0.0626(11) Uani 1 1 d . . .
C21 C 0.69314(17) 0.79261(15) -0.10021(16) 0.0628(13) Uani 1 1 d . . .
N9 N 0.66088(13) 0.76572(12) -0.10788(14) 0.0614(11) Uani 1 1 d . . .
C22 C 0.71104(16) 0.81812(13) -0.13491(15) 0.0605(13) Uani 1 1 d . . .
C23 C 0.8504(3) 0.6937(3) -0.0473(3) 0.095(4) Uiso 0.50 1 d PGDU A -1
C24 C 0.8477(3) 0.7219(3) -0.0641(3) 0.111(5) Uiso 0.50 1 d PGDU A -1
H24 H 0.8555 0.7306 -0.0951 0.134 Uiso 0.50 1 calc PR A -1
C25 C 0.8336(3) 0.7375(3) -0.0355(5) 0.112(5) Uiso 0.50 1 d PGDU A -1
H25 H 0.8317 0.7568 -0.0469 0.134 Uiso 0.50 1 calc PR A -1
C26 C 0.8221(3) 0.7247(3) 0.0099(4) 0.137(7) Uiso 0.50 1 d PGDU A -1
H26 H 0.8125 0.7353 0.0295 0.164 Uiso 0.50 1 calc PR A -1
C27 C 0.8248(3) 0.6965(4) 0.0267(3) 0.117(6) Uiso 0.50 1 d PGDU A -1
H27 H 0.8170 0.6878 0.0577 0.141 Uiso 0.50 1 calc PR A -1
C28 C 0.8389(3) 0.6809(3) -0.0019(4) 0.110(5) Uiso 0.50 1 d PGDU A -1
H28 H 0.8407 0.6616 0.0096 0.132 Uiso 0.50 1 calc PR A -1
N10 N 0.8650(4) 0.6775(4) -0.0784(5) 0.134(6) Uiso 0.50 1 d PDU A -1
O1 O 0.8771(4) 0.6929(3) -0.1153(4) 0.118(4) Uiso 0.50 1 d PDU A -1
O2 O 0.8657(5) 0.6503(4) -0.0678(6) 0.175(7) Uiso 0.50 1 d PDU A -1
C29 C 0.7199(4) 0.5103(4) 0.0253(5) 0.141(7) Uiso 0.50 1 d PGDU B -2
C30 C 0.7124(4) 0.5173(4) 0.0704(6) 0.132(6) Uiso 0.50 1 d PGDU B -2
H30 H 0.7113 0.5380 0.0762 0.159 Uiso 0.50 1 calc PR B -2
C31 C 0.7066(5) 0.4940(5) 0.1072(5) 0.171(9) Uiso 0.50 1 d PGDU B -2
H31 H 0.7015 0.4988 0.1380 0.205 Uiso 0.50 1 calc PR B -2
C32 C 0.7082(5) 0.4637(5) 0.0988(6) 0.185(10) Uiso 0.50 1 d PGDU B -2
H32 H 0.7042 0.4478 0.1239 0.221 Uiso 0.50 1 calc PR B -2
C33 C 0.7157(6) 0.4567(4) 0.0537(8) 0.178(10) Uiso 0.50 1 d PGDU B -2
H33 H 0.7168 0.4360 0.0479 0.214 Uiso 0.50 1 calc PR B -2
C34 C 0.7215(5) 0.4800(5) 0.0169(5) 0.210(13) Uiso 0.50 1 d PGDU B -2
H34 H 0.7266 0.4753 -0.0139 0.251 Uiso 0.50 1 calc PR B -2
N11 N 0.7261(8) 0.5331(6) -0.0158(7) 0.222(11) Uiso 0.50 1 d PDU B -2
O3 O 0.7389(6) 0.5254(6) -0.0488(8) 0.217(9) Uiso 0.50 1 d PDU B -2
O4 O 0.7225(10) 0.5588(8) -0.0157(12) 0.34(2) Uiso 0.50 1 d PDU B -2
O10 O 0.6892(3) 0.6256(3) -0.2227(5) 0.111(3) Uiso 0.50 1 d PDU C -2
C48 C 0.7022(14) 0.6513(11) -0.2562(14) 0.239(17) Uiso 0.50 1 d PDU C -2
O13 O 0.8140(10) 0.7935(9) -0.3335(13) 0.276(14) Uiso 0.50 1 d PDU D -2
C51 C 0.7868(14) 0.7600(12) -0.316(2) 0.29(2) Uiso 0.50 1 d PDU D -2
O18 O 0.6331(14) 0.6422(16) -0.425(2) 0.40(3) Uiso 0.50 1 d PDU E -2
C56 C 0.632(3) 0.647(3) -0.475(2) 0.47(5) Uiso 0.50 1 d PDU E -2
C35 C 0.7788(5) 0.6296(4) -0.1111(5) 0.154(8) Uiso 0.50 1 d PGDU F -3
C36 C 0.7694(5) 0.6553(5) -0.1068(6) 0.178(10) Uiso 0.50 1 d PGDU F -3
H36 H 0.7578 0.6564 -0.0791 0.214 Uiso 0.50 1 calc PR F -3
C37 C 0.7771(5) 0.6794(4) -0.1431(7) 0.187(11) Uiso 0.50 1 d PGDU F -3
H37 H 0.7707 0.6969 -0.1402 0.225 Uiso 0.50 1 calc PR F -3
C38 C 0.7940(5) 0.6777(5) -0.1837(6) 0.187(11) Uiso 0.50 1 d PGDU F -3
H38 H 0.7993 0.6942 -0.2085 0.225 Uiso 0.50 1 calc PR F -3
C39 C 0.8034(4) 0.6520(5) -0.1879(5) 0.125(6) Uiso 0.50 1 d PGDU F -3
H39 H 0.8150 0.6509 -0.2156 0.150 Uiso 0.50 1 calc PR F -3
C40 C 0.7958(4) 0.6279(4) -0.1516(5) 0.133(6) Uiso 0.50 1 d PGDU F -3
H40 H 0.8022 0.6103 -0.1545 0.160 Uiso 0.50 1 calc PR F -3
N12 N 0.7732(7) 0.6040(6) -0.0732(7) 0.197(10) Uiso 0.50 1 d PDU F -3
O5 O 0.7647(7) 0.6108(6) -0.0355(7) 0.218(9) Uiso 0.50 1 d PDU F -3
O6 O 0.7782(8) 0.5793(7) -0.0800(9) 0.246(11) Uiso 0.50 1 d PDU F -3
C41 C 0.7033(5) 0.6230(6) 0.1339(7) 0.194(11) Uiso 0.50 1 d PGDU G -3
C42 C 0.7126(7) 0.6035(7) 0.1049(10) 0.292(19) Uiso 0.50 1 d PGDU G -3
H42 H 0.7076 0.5807 0.1144 0.350 Uiso 0.50 1 calc PR G -3
C43 C 0.7294(8) 0.6173(10) 0.0620(10) 0.31(2) Uiso 0.50 1 d PGDU G -3
H43 H 0.7358 0.6039 0.0422 0.371 Uiso 0.50 1 calc PR G -3
C44 C 0.7368(7) 0.6506(11) 0.0482(8) 0.279(18) Uiso 0.50 1 d PGDU G -3
H44 H 0.7483 0.6601 0.0189 0.335 Uiso 0.50 1 calc PR G -3
C45 C 0.7275(8) 0.6702(7) 0.0772(11) 0.27(2) Uiso 0.50 1 d PGDU G -3
H45 H 0.7326 0.6929 0.0677 0.325 Uiso 0.50 1 calc PR G -3
C46 C 0.7108(7) 0.6564(6) 0.1200(10) 0.231(14) Uiso 0.50 1 d PGDU G -3
H47 H 0.7044 0.6697 0.1399 0.277 Uiso 0.50 1 calc PR G -3
N13 N 0.6860(9) 0.6093(7) 0.1797(8) 0.275(15) Uiso 0.50 1 d PDU G -3
O7 O 0.6808(9) 0.6303(7) 0.2014(10) 0.261(14) Uiso 0.50 1 d PDU G -3
O8 O 0.6776(6) 0.5799(6) 0.1941(8) 0.198(8) Uiso 0.50 1 d PDU G -3
O11 O 0.6990(7) 0.5116(8) -0.1571(10) 0.227(10) Uiso 0.50 1 d PDU H -3
C49 C 0.7206(7) 0.5079(7) -0.1888(10) 0.153(8) Uiso 0.50 1 d PDU H -3
O15 O 0.7104(15) 0.4810(14) 0.2251(17) 0.36(2) Uiso 0.50 1 d PDU I -3
C53 C 0.6940(14) 0.4932(14) 0.1927(19) 0.259(19) Uiso 0.50 1 d PDU I -3
O12 O 0.6907(17) 0.3499(18) 0.072(2) 0.23(3) Uiso 0.17 1 d PDU J -4
C50 C 0.6908(13) 0.3648(12) 0.0276(18) 0.097(12) Uiso 0.17 1 d PDU J -4
O14 O 0.7540(15) 0.7451(15) -0.457(2) 0.64(3) Uiso 1 1 d DU K -4
C52 C 0.7263(14) 0.7292(14) -0.4235(19) 0.42(2) Uiso 1 1 d DU K -4
O16 O 0.6446(14) 0.2919(13) -0.1073(19) 0.278(19) Uiso 0.33 1 d PDU L -4
C54 C 0.6681(16) 0.3030(16) -0.069(2) 0.23(2) Uiso 0.33 1 d PDU L -4
O17 O 0.5475(15) 0.2287(16) -0.094(2) 0.63(3) Uiso 1 1 d DU M -4
C55 C 0.529(2) 0.224(2) -0.138(3) 0.61(4) Uiso 1 1 d DU M -4
O9 O 0.62642(19) 0.72594(19) -0.0231(3) 0.131(2) Uiso 1 1 d DU . .
C47 C 0.6455(3) 0.7186(3) 0.0079(4) 0.127(3) Uiso 1 1 d DU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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'
I I -0.4925 1.7199 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3005 1.3595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 '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
N2 Zn1 N3 107.36(19) 36_545 14_654
N2 Zn1 N1 104.54(18) 36_545 .
N3 Zn1 N1 101.47(18) 14_654 .
N2 Zn1 I1 112.74(14) 36_545 .
N3 Zn1 I1 118.33(15) 14_654 .
N1 Zn1 I1 111.01(13) . .
C5 N1 C1 117.9(5) . .
C5 N1 Zn1 123.3(4) . .
C1 N1 Zn1 118.9(4) . .
C2 C1 N1 123.6(6) . .
C1 C2 C3 118.0(5) . .
C4 C3 C2 119.2(6) . .
C4 C3 C6 122.4(5) . .
C2 C3 C6 118.4(5) . .
C3 C4 C5 118.9(5) . .
N1 C5 C4 122.2(5) . .
C7 N2 C11 117.2(5) . .
C7 N2 Zn1 121.1(4) . 30
C11 N2 Zn1 121.6(3) . 30
N2 C7 C8 123.2(6) . .
C7 C8 C9 118.9(5) . .
C8 C9 C10 118.2(5) . .
C8 C9 C12 121.9(4) . .
C10 C9 C12 119.8(5) . .
C11 C10 C9 119.1(6) . .
N2 C11 C10 123.2(5) . .
C13 N3 C17 116.8(5) . .
C13 N3 Zn1 122.7(4) . 10_565
C17 N3 Zn1 120.5(5) . 10_565
N3 C13 C14 123.8(6) . .
C15 C14 C13 120.7(6) . .
C14 C15 C16 117.1(5) . .
C14 C15 C18 123.6(6) . .
C16 C15 C18 119.2(5) . .
C15 C16 C17 118.7(6) . .
N3 C17 C16 122.7(8) . .
N9 C6 N4 129.1(5) . .
N9 C6 C3 116.4(4) . .
N4 C6 C3 114.5(4) . .
C19 N4 C6 115.3(4) . .
N4 C19 N5 119.4(4) . .
N4 C19 C22 120.0(4) . .
N5 C19 C22 120.6(5) . .
C12 N5 C19 114.5(4) . .
N5 C12 N6 130.7(5) . .
N5 C12 C9 114.9(4) . .
N6 C12 C9 114.4(5) . .
C12 N6 C20 114.2(5) . .
N6 C20 N7 120.1(5) . .
N6 C20 C22 120.9(4) . .
N7 C20 C22 119.0(5) . .
C18 N7 C20 115.8(5) . .
N7 C18 N8 129.9(5) . .
N7 C18 C15 115.4(5) . .
N8 C18 C15 114.7(4) . .
C18 N8 C21 114.5(4) . .
N9 C21 N8 119.5(5) . .
N9 C21 C22 121.3(5) . .
N8 C21 C22 119.2(5) . .
C21 N9 C6 114.9(4) . .
C20 C22 C21 121.6(5) . .
C20 C22 C19 119.1(4) . .
C21 C22 C19 119.3(5) . .
C24 C23 C28 120.0 . .
C24 C23 N10 119.0(8) . .
C28 C23 N10 121.0(8) . .
C23 C24 C25 120.0 . .
C24 C25 C26 120.0 . .
C25 C26 C27 120.0 . .
C28 C27 C26 120.0 . .
C27 C28 C23 120.0 . .
O1 N10 O2 121.8(12) . .
O1 N10 C23 114.9(11) . .
O2 N10 C23 123.3(13) . .
C30 C29 C34 120.0 . .
C30 C29 N11 124.0(12) . .
C34 C29 N11 116.0(12) . .
C29 C30 C31 120.0 . .
C32 C31 C30 120.0 . .
C33 C32 C31 120.0 . .
C32 C33 C34 120.0 . .
C33 C34 C29 120.0 . .
O4 N11 O3 123.5(15) . .
O4 N11 C29 124.4(19) . .
O3 N11 C29 111.7(16) . .
C36 C35 C40 120.0 . .
C36 C35 N12 123.4(11) . .
C40 C35 N12 116.6(11) . .
C35 C36 C37 120.0 . .
C36 C37 C38 120.0 . .
C39 C38 C37 120.0 . .
C38 C39 C40 120.0 . .
C39 C40 C35 120.0 . .
O5 N12 O6 124.6(14) . .
O5 N12 C35 113.8(16) . .
O6 N12 C35 121.5(16) . .
C42 C41 C46 120.0 . .
C42 C41 N13 121.3(15) . .
C46 C41 N13 118.7(15) . .
C41 C42 C43 120.0 . .
C42 C43 C44 120.0 . .
C43 C44 C45 120.0 . .
C46 C45 C44 120.0 . .
C45 C46 C41 120.0 . .
O7 N13 O8 124.0(15) . .
O7 N13 C41 112.9(17) . .
O8 N13 C41 123.2(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.010(4) 36_545
Zn1 N3 2.021(4) 14_654
Zn1 N1 2.045(5) .
Zn1 I1 2.4998(10) .
N1 C5 1.316(7) .
N1 C1 1.361(7) .
C1 C2 1.352(9) .
C2 C3 1.393(8) .
C3 C4 1.370(7) .
C3 C6 1.497(9) .
C4 C5 1.396(9) .
N2 C7 1.349(6) .
N2 C11 1.350(8) .
N2 Zn1 2.010(4) 30
C7 C8 1.366(8) .
C8 C9 1.389(8) .
C9 C10 1.397(7) .
C9 C12 1.507(7) .
C10 C11 1.357(8) .
N3 C13 1.308(9) .
N3 C17 1.309(9) .
N3 Zn1 2.021(4) 10_565
C13 C14 1.373(8) .
C14 C15 1.330(8) .
C15 C16 1.378(10) .
C15 C18 1.495(7) .
C16 C17 1.409(10) .
C6 N9 1.343(6) .
C6 N4 1.355(6) .
N4 C19 1.346(7) .
C19 N5 1.353(6) .
C19 C22 1.406(7) .
N5 C12 1.332(8) .
C12 N6 1.344(7) .
N6 C20 1.352(7) .
C20 N7 1.364(6) .
C20 C22 1.398(8) .
N7 C18 1.328(7) .
C18 N8 1.361(8) .
N8 C21 1.374(6) .
C21 N9 1.335(8) .
C21 C22 1.399(7) .
C23 C24 1.3900 .
C23 C28 1.3900 .
C23 N10 1.467(9) .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
N10 O1 1.214(9) .
N10 O2 1.248(9) .
C29 C30 1.3900 .
C29 C34 1.3900 .
C29 N11 1.468(10) .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
N11 O4 1.220(10) .
N11 O3 1.221(10) .
O10 C48 1.36(2) .
O13 C51 1.44(2) .
O18 C56 1.43(3) .
C35 C36 1.3900 .
C35 C40 1.3900 .
C35 N12 1.481(10) .
C36 C37 1.3900 .
C37 C38 1.3900 .
C38 C39 1.3900 .
C39 C40 1.3900 .
N12 O5 1.215(10) .
N12 O6 1.228(9) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 N13 1.470(10) .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
N13 O7 1.222(10) .
N13 O8 1.224(10) .
O11 C49 1.38(2) .
O15 C53 1.43(2) .
O12 C50 1.42(3) .
O14 C52 1.43(2) .
O16 C54 1.41(2) .
O17 C55 1.43(3) .
O9 C47 1.359(11) .
