#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216827.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_7216827
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-), 1(C1 H3 O1 H1), 3(C6 N1 H7)'
_chemical_formula_sum            'C41 H37 I N12 O Zn'
_chemical_formula_weight         906.10
_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                 117.212(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1138(1)
_cell_length_b                   18.5709(1)
_cell_length_c                   15.6792(1)
_cell_measurement_reflns_used    83132
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      1.84
_cell_volume                     3913.71(8)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68899
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83132
_diffrn_reflns_theta_full        24.42
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.8142
_exptl_absorpt_correction_T_min  0.7833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON MULABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.246
_refine_diff_density_min         -2.852
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     constr
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         11902
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1137P)²+5.8306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                9890
_reflns_number_total             11902
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42382d.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3913.71(4)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7216827
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
H1O H 0.697(3) 0.412(3) 0.774(3) 0.041(11) Uiso 1 1 d . . .
N1 N 0.57537(18) 0.33485(15) 0.54145(15) 0.0273(5) Uani 1 1 d . . .
C1 C 0.6103(3) 0.3091(2) 0.4839(2) 0.0424(8) Uani 1 1 d . . .
H1 H 0.6570 0.2707 0.5064 0.051 Uiso 1 1 calc R . .
C2 C 0.5819(3) 0.3356(2) 0.3926(2) 0.0464(10) Uani 1 1 d . . .
H2 H 0.6094 0.3161 0.3539 0.056 Uiso 1 1 calc R . .
C3 C 0.5131(2) 0.39073(17) 0.35835(18) 0.0272(5) Uani 1 1 d . . .
C4 C 0.4780(3) 0.4187(2) 0.4188(2) 0.0386(7) Uani 1 1 d . . .
H4 H 0.4314 0.4572 0.3985 0.046 Uiso 1 1 calc R . .
C5 C 0.5122(3) 0.3894(2) 0.5100(2) 0.0425(8) Uani 1 1 d . . .
H5 H 0.4890 0.4095 0.5518 0.051 Uiso 1 1 calc R . .
N2 N 0.5569(2) 0.31545(15) -0.23380(16) 0.0288(5) Uani 1 1 d . . .
C7 C 0.4816(3) 0.3624(2) -0.2620(2) 0.0441(9) Uani 1 1 d . . .
H7 H 0.4505 0.3773 -0.3272 0.053 Uiso 1 1 calc R . .
C8 C 0.4467(3) 0.3904(2) -0.2014(2) 0.0430(8) Uani 1 1 d . . .
H8 H 0.3930 0.4237 -0.2247 0.052 Uiso 1 1 calc R . .
C9 C 0.4915(2) 0.36917(17) -0.10586(19) 0.0296(6) Uani 1 1 d . . .
C10 C 0.5680(3) 0.31881(18) -0.07658(19) 0.0318(6) Uani 1 1 d . . .
H10 H 0.5988 0.3018 -0.0123 0.038 Uiso 1 1 calc R . .
C11 C 0.5988(3) 0.29376(17) -0.1418(2) 0.0312(6) Uani 1 1 d . . .
H11 H 0.6517 0.2599 -0.1208 0.037 Uiso 1 1 calc R . .
N3 N 0.0187(2) 0.71319(15) -0.10100(17) 0.0294(5) Uani 1 1 d . . .
C13 C 0.0730(3) 0.70351(18) -0.0057(2) 0.0323(6) Uani 1 1 d . . .
H13 H 0.0579 0.7322 0.0361 0.039 Uiso 1 1 calc R . .
C14 C 0.1495(2) 0.65415(19) 0.03442(19) 0.0327(6) Uani 1 1 d . . .
H14 H 0.1849 0.6490 0.1021 0.039 Uiso 1 1 calc R . .
C15 C 0.1744(2) 0.61226(17) -0.02442(19) 0.0278(5) Uani 1 1 d . . .
C16 C 0.1187(3) 0.6218(2) -0.1230(2) 0.0398(8) Uani 1 1 d . . .
H16 H 0.1329 0.5942 -0.1663 0.048 Uiso 1 1 calc R . .
C17 C 0.0427(3) 0.6718(2) -0.1572(2) 0.0409(8) Uani 1 1 d . . .
H17 H 0.0051 0.6771 -0.2247 0.049 Uiso 1 1 calc R . .
C6 C 0.4738(2) 0.41785(17) 0.25752(18) 0.0275(5) Uani 1 1 d . . .
N4 N 0.5114(2) 0.38477(15) 0.20485(16) 0.0303(5) Uani 1 1 d . . .
C19 C 0.4712(2) 0.40611(17) 0.11193(19) 0.0286(5) Uani 1 1 d . . .
N5 N 0.5028(2) 0.37615(15) 0.05205(17) 0.0308(5) Uani 1 1 d . . .
C12 C 0.4574(2) 0.40091(17) -0.03873(19) 0.0296(6) Uani 1 1 d . . .
N6 N 0.3860(2) 0.45090(15) -0.07804(16) 0.0306(5) Uani 1 1 d . . .
C20 C 0.3535(2) 0.48032(16) -0.01838(19) 0.0283(5) Uani 1 1 d . . .
N7 N 0.2813(2) 0.53056(15) -0.05128(16) 0.0303(5) Uani 1 1 d . . .
C18 C 0.2560(2) 0.55797(16) 0.01391(19) 0.0283(5) Uani 1 1 d . . .
N8 N 0.29494(19) 0.54266(14) 0.10837(16) 0.0270(5) Uani 1 1 d . . .
C21 C 0.3652(2) 0.49051(16) 0.14083(18) 0.0262(5) Uani 1 1 d . . .
N9 N 0.40569(19) 0.46955(14) 0.23332(15) 0.0270(5) Uani 1 1 d . . .
C22 C 0.3965(2) 0.45871(16) 0.07821(18) 0.0270(5) Uani 1 1 d . . .
I1 I 0.75839(2) 0.201033(16) 0.73571(2) 0.05619(12) Uani 1 1 d . . .
Zn1 Zn 0.60924(3) 0.285265(19) 0.67084(2) 0.02639(10) Uani 1 1 d . . .
C29 C 0.2907(15) -0.0430(12) 0.8581(8) 0.124(7) Uani 0.50 1 d PDU A 1
C30 C 0.3189(5) -0.1180(5) 0.9001(6) 0.187(10) Uani 0.50 1 d PDU A 1
H30 H 0.3500 -0.1521 0.8772 0.224 Uiso 0.50 1 calc PR A 1
C31 C 0.2959(5) -0.1333(5) 0.9746(6) 0.183(10) Uani 0.50 1 d PRU A 1
H31 H 0.3148 -0.1773 1.0066 0.219 Uiso 0.50 1 d PR A 1
C32 C 0.2447(5) -0.0829(5) 1.0013(6) 0.122(7) Uani 0.50 1 d PRU A 1
H32 H 0.2293 -0.0931 1.0511 0.147 Uiso 0.50 1 d PR A 1
C33 C 0.2165(5) -0.0171(5) 0.9534(6) 0.105(6) Uani 0.50 1 d PRU A 1
H33 H 0.1823 0.0167 0.9712 0.126 Uiso 0.50 1 d PR A 1
C34 C 0.2395(5) -0.0018(5) 0.8789(6) 0.115(6) Uani 0.50 1 d PRDU A 1
H34 H 0.2196 0.0418 0.8461 0.139 Uiso 0.50 1 d PR A 1
N11 N 0.3208(10) -0.0307(8) 0.7853(8) 0.112(5) Uani 0.50 1 d PDU A 1
H11A H 0.3026 0.0090 0.7510 0.135 Uiso 0.50 1 calc PR A 1
H11B H 0.3574 -0.0629 0.7748 0.135 Uiso 0.50 1 calc PR A 1
C24 C 0.2643(11) 0.2624(5) 0.8418(8) 0.245(13) Uani 0.50 1 d PDU B 1
H24 H 0.3293 0.2429 0.8649 0.293 Uiso 0.50 1 calc PR B 1
C25 C 0.2432(11) 0.3107(5) 0.8981(8) 0.232(13) Uani 0.50 1 d PRU B 1
H25 H 0.2928 0.3237 0.9583 0.279 Uiso 0.50 1 d PR B 1
C26 C 0.1479(11) 0.3395(5) 0.8645(8) 0.240(15) Uani 0.50 1 d PRU B 1
H26 H 0.1338 0.3718 0.9022 0.288 Uiso 0.50 1 d PR B 1
C27 C 0.0738(11) 0.3201(5) 0.7746(8) 0.35(4) Uani 0.50 1 d PR B 1
H27 H 0.0101 0.3394 0.7521 0.420 Uiso 0.50 1 d PR B 1
C28 C 0.0950(11) 0.2718(5) 0.7183(8) 0.243(18) Uani 0.50 1 d PRDU B 1
H28 H 0.0454 0.2588 0.6582 0.292 Uiso 0.50 1 d PR B 1
C23 C 0.1902(11) 0.2430(5) 0.7519(8) 0.191(13) Uani 0.50 1 d PRDU B 1
N10 N 0.2133(8) 0.2000(6) 0.6953(6) 0.078(3) Uani 0.50 1 d PDU B 1
H10A H 0.2748 0.1848 0.7155 0.094 Uiso 0.50 1 calc PR B 1
H10B H 0.1669 0.1874 0.6382 0.094 Uiso 0.50 1 calc PR B 1
C39 C 0.2734(6) -0.1569(5) 0.9535(7) 0.100(5) Uani 0.50 1 d PU . 2
H39 H 0.2351 -0.1854 0.8985 0.120 Uiso 0.50 1 calc PR . 2
C38 C 0.2307(6) -0.1314(5) 1.0098(7) 0.097(5) Uani 0.50 1 d PRU . 2
H38 H 0.1646 -0.1422 0.9936 0.117 Uiso 0.50 1 d PR . 2
C37 C 0.2867(6) -0.0897(5) 1.0903(7) 0.139(7) Uani 0.50 1 d PRU . 2
H37 H 0.2581 -0.0727 1.1280 0.167 Uiso 0.50 1 d PR . 2
C36 C 0.3855(6) -0.0736(5) 1.1145(7) 0.153(8) Uani 0.50 1 d PRDU . 2
H36 H 0.4230 -0.0457 1.1684 0.184 Uiso 0.50 1 d PR . 2
C35 C 0.4282(6) -0.0991(5) 1.0582(7) 0.153(7) Uani 0.50 1 d PRDU . 2
C40 C 0.3722(6) -0.1408(5) 0.9777(7) 0.149(8) Uani 0.50 1 d PRDU . 2
H40 H 0.4008 -0.1578 0.9400 0.178 Uiso 0.50 1 d PR . 2
N12 N 0.5271(11) -0.0890(14) 1.0876(15) 0.176(9) Uani 0.50 1 d PDU . 2
C44 C 0.2747(16) 0.0938(10) 0.8340(10) 0.273(14) Uani 0.50 1 d PGDU . 2
C45 C 0.331(2) 0.0890(12) 0.9330(11) 0.336(19) Uani 0.50 1 d PGDU . 2
H45 H 0.3410 0.0435 0.9638 0.403 Uiso 0.50 1 calc PR . 2
C46 C 0.371(2) 0.1508(15) 0.9869(10) 0.35(2) Uani 0.50 1 d PGDU . 2
H46 H 0.4094 0.1475 1.0545 0.418 Uiso 0.50 1 calc PR . 2
C47 C 0.3560(19) 0.2173(13) 0.9417(14) 0.285(17) Uani 0.50 1 d PGDU . 2
H47 H 0.3837 0.2595 0.9785 0.342 Uiso 0.50 1 calc PR . 2
C48 C 0.300(2) 0.2221(10) 0.8427(14) 0.265(16) Uani 0.50 1 d PGDU . 2
H48 H 0.2897 0.2676 0.8119 0.318 Uiso 0.50 1 calc PR . 2
C49 C 0.2594(17) 0.1603(10) 0.7888(9) 0.216(12) Uani 0.50 1 d PGDU . 2
H49 H 0.2212 0.1636 0.7212 0.259 Uiso 0.50 1 calc PR . 2
N14 N 0.2405(17) 0.0314(9) 0.7838(10) 0.158(9) Uani 0.50 1 d PDU . 2
H14A H 0.2540 -0.0101 0.8141 0.190 Uiso 0.50 1 calc PR . 2
H14B H 0.2049 0.0327 0.7210 0.190 Uiso 0.50 1 calc PR . 2
C53 C 0.0324(13) 0.3157(11) 0.7045(12) 0.31(2) Uani 0.50 1 d PU . 2
H53 H 0.0388 0.2654 0.7171 0.377 Uiso 0.50 1 calc PR . 2
C52 C -0.0546(13) 0.3432(11) 0.6310(12) 0.284(17) Uani 0.50 1 d PRU . 2
H52 H -0.1066 0.3121 0.5941 0.341 Uiso 0.50 1 d PR . 2
C51 C -0.0639(13) 0.4171(11) 0.6125(12) 0.249(15) Uani 0.50 1 d PRDU . 2
H51 H -0.1221 0.4355 0.5633 0.299 Uiso 0.50 1 d PR . 2
C50 C 0.0138(13) 0.4634(11) 0.6676(12) 0.189(10) Uani 0.50 1 d PRDU . 2
C55 C 0.1008(13) 0.4359(11) 0.7412(12) 0.236(13) Uani 0.50 1 d PRDU . 2
H55 H 0.1528 0.4669 0.7780 0.284 Uiso 0.50 1 d PR . 2
C54 C 0.1101(13) 0.3620(11) 0.7596(12) 0.244(16) Uani 0.50 1 d PRU . 2
H54 H 0.1684 0.3436 0.8088 0.292 Uiso 0.50 1 d PR . 2
N15 N 0.0083(18) 0.5342(12) 0.6419(16) 0.244(14) Uani 0.50 1 d PDU . 2
C42 C 0.5660(4) 0.0303(3) 0.5841(5) 0.0773(18) Uani 1 1 d U C 2
H42 H 0.6118 0.0507 0.6437 0.093 Uiso 1 1 calc R C 2
C41 C 0.5686(5) 0.0538(3) 0.5012(5) 0.0795(19) Uani 1 1 d DU . 2
C43 C 0.4993(5) -0.0219(3) 0.5842(5) 0.087(2) Uani 1 1 d U . 2
H43 H 0.5003 -0.0357 0.6430 0.104 Uiso 1 1 calc R . 2
N13 N 0.6347(8) 0.1062(5) 0.4954(6) 0.071(2) Uani 0.50 1 d PDU D 2
H13A H 0.6795 0.1270 0.5479 0.085 Uiso 0.50 1 calc PR D 2
H13B H 0.6308 0.1177 0.4394 0.085 Uiso 0.50 1 calc PR D 2
O1 O 0.69482(19) 0.38941(14) 0.72715(16) 0.0357(5) Uani 1 1 d . . .
C56 C 0.7648(4) 0.4205(3) 0.7021(4) 0.0684(16) Uani 1 1 d . . .
H56B H 0.7894 0.4657 0.7375 0.103 Uiso 1 1 calc R . .
H56C H 0.7330 0.4303 0.6331 0.103 Uiso 1 1 calc R . .
H56A H 0.8205 0.3872 0.7184 0.103 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 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 -0.4926 1.7198 '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 1.3594 '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
C5 N1 C1 117.8(3) . .
C5 N1 Zn1 121.31(19) . .
C1 N1 Zn1 120.7(2) . .
N1 C1 C2 122.9(3) . .
C3 C2 C1 119.3(3) . .
C2 C3 C4 117.9(3) . .
C2 C3 C6 121.6(3) . .
C4 C3 C6 120.4(3) . .
C3 C4 C5 118.7(3) . .
N1 C5 C4 123.3(3) . .
C7 N2 C11 117.5(3) . .
C7 N2 Zn1 119.17(18) . 1_554
C11 N2 Zn1 123.2(2) . 1_554
N2 C7 C8 123.5(3) . .
C7 C8 C9 118.9(3) . .
C8 C9 C10 117.9(3) . .
C8 C9 C12 119.6(3) . .
C10 C9 C12 122.5(2) . .
C11 C10 C9 119.5(3) . .
N2 C11 C10 122.6(3) . .
C17 N3 C13 116.2(3) . .
C17 N3 Zn1 117.7(2) . 2
C13 N3 Zn1 125.9(2) . 2
N3 C13 C14 123.5(3) . .
C13 C14 C15 119.7(3) . .
C14 C15 C16 117.2(3) . .
C14 C15 C18 122.6(2) . .
C16 C15 C18 120.2(3) . .
C17 C16 C15 119.4(3) . .
N3 C17 C16 123.9(3) . .
N9 C6 N4 130.0(2) . .
N9 C6 C3 115.1(2) . .
N4 C6 C3 114.8(3) . .
C6 N4 C19 114.8(3) . .
N5 C19 N4 119.9(3) . .
N5 C19 C22 120.3(2) . .
N4 C19 C22 119.8(3) . .
C12 N5 C19 114.9(3) . .
N6 C12 N5 129.5(3) . .
N6 C12 C9 114.5(2) . .
N5 C12 C9 116.0(3) . .
C12 N6 C20 115.6(2) . .
N7 C20 N6 120.1(2) . .
N7 C20 C22 120.3(3) . .
N6 C20 C22 119.6(3) . .
C18 N7 C20 115.7(2) . .
N7 C18 N8 128.5(3) . .
N7 C18 C15 114.8(2) . .
N8 C18 C15 116.7(2) . .
C18 N8 C21 115.9(2) . .
N9 C21 N8 120.2(2) . .
N9 C21 C22 120.0(3) . .
N8 C21 C22 119.8(2) . .
C6 N9 C21 115.3(2) . .
C21 C22 C19 120.1(2) . .
C21 C22 C20 119.8(3) . .
C19 C22 C20 120.1(2) . .
N2 Zn1 N1 125.80(10) 1_556 .
N2 Zn1 N3 89.13(10) 1_556 2_545
N1 Zn1 N3 90.90(10) . 2_545
N2 Zn1 O1 79.97(10) 1_556 .
N1 Zn1 O1 81.00(9) . .
N3 Zn1 O1 158.69(10) 2_545 .
N2 Zn1 I1 116.16(7) 1_556 .
N1 Zn1 I1 116.28(7) . .
N3 Zn1 I1 104.04(7) 2_545 .
O1 Zn1 I1 97.20(7) . .
C34 C29 N11 125.4(17) . .
C34 C29 C30 122.8(13) . .
N11 C29 C30 111.4(15) . .
C31 C30 C29 115.1(7) . .
C30 C31 C32 120.0 . .
C33 C32 C31 120.1 . .
C34 C33 C32 119.9 . .
C29 C34 C33 121.5(8) . .
C23 C24 C25 119.9 . .
C24 C25 C26 120.3 . .
C27 C26 C25 119.9 . .
C26 C27 C28 119.9 . .
C27 C28 C23 120.3 . .
N10 C23 C24 119.3(6) . .
N10 C23 C28 120.7(6) . .
C24 C23 C28 119.9 . .
C38 C39 C40 120.2 . .
C37 C38 C39 119.9 . .
C38 C37 C36 119.9 . .
C35 C36 C37 120.2 . .
C35 C36 N15 64.9(9) . 4_666
C37 C36 N15 169.1(8) . 4_666
N12 C35 C40 120.2(7) . .
N12 C35 C36 119.6(7) . .
C40 C35 C36 119.9 . .
N12 C35 N15 52.3(12) . 4_666
C40 C35 N15 166.0(9) . 4_666
C36 C35 N15 70.1(10) . 4_666
C35 C40 C39 119.9 . .
C35 N12 N15 79.3(13) . 4_666
N14 C44 C45 117.8(8) . .
N14 C44 C49 122.1(8) . .
C45 C44 C49 120.0 . .
C46 C45 C44 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 C52 126.3(13) . 4_666
C47 C46 C52 113.5(14) . 4_666
C46 C47 C48 120.0 . .
C49 C48 C47 120.0 . .
C48 C49 C44 120.0 . .
C52 C53 C54 119.8 . .
C53 C52 C51 120.0 . .
C53 C52 C46 141(4) . 4_565
C51 C52 C46 76(2) . 4_565
C50 C51 C52 120.2 . .
N15 C50 C55 120.3(8) . .
N15 C50 C51 119.4(8) . .
C55 C50 C51 119.8 . .
C50 C55 C54 120.0 . .
C53 C54 C55 120.2 . .
C50 N15 N12 149(3) . 4_565
C50 N15 C35 142.7(13) . 4_565
N12 N15 C35 48.5(8) 4_565 4_565
C50 N15 C36 111.5(17) . 4_565
N12 N15 C36 91.8(12) 4_565 4_565
C35 N15 C36 45.0(5) 4_565 4_565
C41 C42 C43 123.2(6) . .
C42 C41 C43 116.3(7) . 3_656
C42 C41 N13 126.4(6) . .
C43 C41 N13 117.3(8) 3_656 .
C41 C43 C42 120.5(8) 3_656 .
C56 O1 Zn1 127.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.323(4) .
N1 C1 1.326(4) .
N1 Zn1 2.068(2) .
C1 C2 1.384(4) .
C2 C3 1.381(5) .
C3 C4 1.382(4) .
C3 C6 1.499(4) .
C4 C5 1.389(4) .
N2 C7 1.338(5) .
N2 C11 1.345(4) .
N2 Zn1 2.063(2) 1_554
C7 C8 1.382(4) .
C8 C9 1.389(4) .
C9 C10 1.392(5) .
C9 C12 1.489(4) .
C10 C11 1.384(4) .
N3 C17 1.339(4) .
N3 C13 1.348(4) .
N3 Zn1 2.189(3) 2
C13 C14 1.381(5) .
C14 C15 1.384(4) .
C15 C16 1.393(4) .
C15 C18 1.490(4) .
C16 C17 1.380(5) .
C6 N9 1.330(4) .
C6 N4 1.345(4) .
N4 C19 1.356(3) .
C19 N5 1.352(4) .
C19 C22 1.401(4) .
N5 C12 1.347(3) .
C12 N6 1.341(4) .
N6 C20 1.355(4) .
C20 N7 1.347(4) .
C20 C22 1.406(3) .
N7 C18 1.343(3) .
C18 N8 1.351(3) .
N8 C21 1.353(4) .
C21 N9 1.348(3) .
C21 C22 1.401(4) .
I1 Zn1 2.5428(4) .
Zn1 N2 2.063(2) 1_556
Zn1 N3 2.189(3) 2_545
Zn1 O1 2.269(3) .
C29 C34 1.23(2) .
C29 N11 1.426(15) .
C29 C30 1.52(2) .
C30 C31 1.3920 .
C31 C32 1.3957 .
C32 C33 1.3942 .
C33 C34 1.3921 .
C24 C23 1.3884 .
C24 C25 1.3938 .
C25 C26 1.3941 .
C26 C27 1.3884 .
C27 C28 1.3939 .
C28 C23 1.3941 .
C23 N10 1.353(11) .
C39 C38 1.3939 .
C39 C40 1.3946 .
C38 C37 1.3902 .
C37 C36 1.3946 .
C36 C35 1.3939 .
C36 N15 1.85(3) 4_666
C35 N12 1.360(11) .
C35 C40 1.3901 .
C35 N15 1.78(2) 4_666
N12 N15 1.44(3) 4_666
C44 N14 1.363(12) .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C46 C52 2.01(2) 4_666
C47 C48 1.3900 .
C48 C49 1.3900 .
C53 C52 1.3903 .
C53 C54 1.3927 .
C52 C51 1.3960 .
C52 C46 2.01(8) 4_565
C51 C50 1.3927 .
C50 N15 1.367(14) .
C50 C55 1.3903 .
C55 C54 1.3960 .
N15 N12 1.44(3) 4_565
N15 C35 1.78(2) 4_565
N15 C36 1.85(3) 4_565
C42 C41 1.389(11) .
C42 C43 1.400(10) .
C41 C43 1.393(8) 3_656
C41 N13 1.427(11) .
C43 C41 1.393(8) 3_656
O1 C56 1.409(5) .
