#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216828.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_7216828
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+), 2(C22 H12 N9 1-), 3(Zn1 I2), 6(C1 H3 O1 H), 5(C3 H7 N1 O1) '
_chemical_formula_sum            'C65 H83 I6 N23 O11 Zn4'
_chemical_formula_weight         2385.42
_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                 110.4115(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.1344(2)
_cell_length_b                   14.7104(1)
_cell_length_c                   26.8906(3)
_cell_measurement_reflns_used    139862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      1.69
_cell_volume                     8576.72(14)
_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 0.955
_diffrn_measured_fraction_theta_max 0.928
_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     0.75002
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            139862
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.663
_exptl_absorpt_correction_T_max  0.7836
_exptl_absorpt_correction_T_min  0.4062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON MULABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.363
_refine_diff_density_min         -2.622
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         19128
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0663
_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)+(0.1233P)²+18.7365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                14665
_reflns_number_total             19128
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42382d.txt
_cod_data_source_block           7
_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        8576.74(13)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7216828
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
Zn1 Zn 0.10390(3) 0.05486(5) 0.36139(3) 0.03394(17) Uani 1 1 d .
I1 I 0.033522(19) 0.13060(3) 0.405769(16) 0.04106(12) Uani 1 1 d .
I2 I 0.10000(3) -0.11875(4) 0.35558(2) 0.05242(14) Uani 1 1 d .
N1 N 0.1937(2) 0.0907(4) 0.40082(19) 0.0339(11) Uani 1 1 d .
C1 C 0.2101(3) 0.1438(5) 0.4442(2) 0.0359(13) Uani 1 1 d .
H1 H 0.1787 0.1682 0.4555 0.043 Uiso 1 1 calc R
C2 C 0.2710(3) 0.1642(5) 0.4728(2) 0.0352(13) Uani 1 1 d .
H2 H 0.2810 0.2010 0.5037 0.042 Uiso 1 1 calc R
C3 C 0.3173(3) 0.1305(4) 0.4562(2) 0.0330(13) Uani 1 1 d .
C4 C 0.3005(3) 0.0757(5) 0.4107(2) 0.0377(14) Uani 1 1 d .
H4 H 0.3309 0.0519 0.3978 0.045 Uiso 1 1 calc R
C5 C 0.2381(3) 0.0570(5) 0.3847(2) 0.0394(15) Uani 1 1 d .
H5 H 0.2265 0.0187 0.3544 0.047 Uiso 1 1 calc R
N2 N 0.5819(2) 0.3885(4) 0.7869(2) 0.0378(12) Uani 1 1 d .
C7 C 0.6206(4) 0.3813(9) 0.7611(4) 0.081(4) Uani 1 1 d .
H7 H 0.6601 0.4087 0.7761 0.097 Uiso 1 1 calc R
C8 C 0.6067(4) 0.3358(8) 0.7134(4) 0.079(3) Uani 1 1 d .
H8 H 0.6371 0.3291 0.6973 0.095 Uiso 1 1 calc R
C9 C 0.5489(3) 0.3005(5) 0.6895(2) 0.0364(14) Uani 1 1 d .
C10 C 0.5059(3) 0.3158(5) 0.7139(2) 0.0425(16) Uani 1 1 d .
H10 H 0.4642 0.2972 0.6974 0.051 Uiso 1 1 calc R
C11 C 0.5249(3) 0.3583(5) 0.7622(2) 0.0433(16) Uani 1 1 d .
H11 H 0.4954 0.3667 0.7792 0.052 Uiso 1 1 calc R
N3 N 0.7255(2) 0.0444(4) 0.44460(19) 0.0344(11) Uani 1 1 d .
C13 C 0.6649(3) 0.0283(5) 0.4181(3) 0.0389(14) Uani 1 1 d .
H13 H 0.6533 0.0027 0.3835 0.047 Uiso 1 1 calc R
C14 C 0.6199(3) 0.0470(5) 0.4382(2) 0.0364(13) Uani 1 1 d .
H14 H 0.5780 0.0343 0.4181 0.044 Uiso 1 1 calc R
C15 C 0.6357(3) 0.0848(4) 0.4884(2) 0.0327(12) Uani 1 1 d .
C16 C 0.6979(3) 0.1014(5) 0.5162(2) 0.0350(13) Uani 1 1 d .
H16 H 0.7106 0.1277 0.5506 0.042 Uiso 1 1 calc R
C17 C 0.7411(3) 0.0792(5) 0.4934(2) 0.0355(13) Uani 1 1 d .
H17 H 0.7835 0.0891 0.5132 0.043 Uiso 1 1 calc R
C6 C 0.3837(3) 0.1475(4) 0.4873(2) 0.0310(12) Uani 1 1 d .
N4 N 0.3945(2) 0.1893(4) 0.53397(18) 0.0322(11) Uani 1 1 d .
C19 C 0.4549(3) 0.2006(4) 0.5636(2) 0.0293(12) Uani 1 1 d .
N5 N 0.4704(2) 0.2432(4) 0.61144(19) 0.0333(11) Uani 1 1 d .
C12 C 0.5315(3) 0.2499(5) 0.6381(2) 0.0343(13) Uani 1 1 d .
N6 N 0.5789(2) 0.2202(4) 0.62552(19) 0.0347(11) Uani 1 1 d .
C20 C 0.5631(3) 0.1788(4) 0.5769(2) 0.0318(12) Uani 1 1 d .
N7 N 0.6080(2) 0.1489(4) 0.55901(19) 0.0325(11) Uani 1 1 d .
C18 C 0.5873(3) 0.1120(4) 0.5102(2) 0.0335(13) Uani 1 1 d .
N8 N 0.5290(2) 0.0985(4) 0.47740(19) 0.0323(11) Uani 1 1 d .
C21 C 0.4841(3) 0.1269(4) 0.4953(2) 0.0305(12) Uani 1 1 d .
N9 N 0.4242(2) 0.1158(4) 0.46549(19) 0.0341(11) Uani 1 1 d .
C22 C 0.5009(3) 0.1679(4) 0.5461(2) 0.0313(12) Uani 1 1 d .
O6 O 0.8542(2) 0.1028(4) 0.45092(18) 0.0466(12) Uani 1 1 d D
C56 C 0.9043(3) 0.0829(6) 0.4864(3) 0.0456(17) Uani 1 1 d D
N22 N 0.9448(3) 0.1455(4) 0.5106(2) 0.0436(14) Uani 1 1 d D
C58 C 0.9355(4) 0.2411(6) 0.4964(4) 0.066(2) Uani 1 1 d D
H58A H 0.9709 0.2763 0.5191 0.099 Uiso 1 1 calc R
H58B H 0.8978 0.2627 0.5014 0.099 Uiso 1 1 calc R
H58C H 0.9316 0.2489 0.4592 0.099 Uiso 1 1 calc R
C57 C 1.0035(4) 0.1229(7) 0.5513(3) 0.064(2) Uani 1 1 d .
H57A H 1.0269 0.1787 0.5645 0.097 Uiso 1 1 calc R
H57B H 1.0271 0.0831 0.5362 0.097 Uiso 1 1 calc R
H57C H 0.9961 0.0916 0.5807 0.097 Uiso 1 1 calc R
Zn2 Zn 0.78806(3) 0.01874(6) 0.40814(3) 0.0419(2) Uani 1 1 d .
I3 I 0.82380(2) -0.14615(4) 0.42258(2) 0.05324(15) Uani 1 1 d .
I4 I 0.74291(2) 0.08183(5) 0.313434(18) 0.06024(17) Uani 1 1 d .
N10 N 0.3444(2) 0.4843(4) 0.58324(19) 0.0319(11) Uani 1 1 d .
C23 C 0.3321(3) 0.4485(4) 0.5352(2) 0.0326(12) Uani 1 1 d .
H23 H 0.2901 0.4418 0.5133 0.039 Uiso 1 1 calc R
C24 C 0.3765(3) 0.4206(4) 0.5154(2) 0.0327(12) Uani 1 1 d .
H24 H 0.3651 0.3950 0.4809 0.039 Uiso 1 1 calc R
C25 C 0.4382(3) 0.4301(4) 0.5465(2) 0.0301(12) Uani 1 1 d .
C26 C 0.4528(3) 0.4681(5) 0.5968(2) 0.0332(13) Uani 1 1 d .
H26 H 0.4946 0.4757 0.6193 0.040 Uiso 1 1 calc R
C27 C 0.4050(3) 0.4946(5) 0.6134(2) 0.0330(12) Uani 1 1 d .
H27 H 0.4150 0.5212 0.6476 0.040 Uiso 1 1 calc R
N11 N 0.5007(2) 0.1481(4) 0.24650(18) 0.0332(11) Uani 1 1 d .
C29 C 0.5592(3) 0.1479(5) 0.2808(2) 0.0367(14) Uani 1 1 d .
H29 H 0.5894 0.1148 0.2717 0.044 Uiso 1 1 calc R
C30 C 0.5770(3) 0.1933(5) 0.3282(2) 0.0354(13) Uani 1 1 d .
H30 H 0.6189 0.1919 0.3511 0.042 Uiso 1 1 calc R
C31 C 0.5336(3) 0.2416(4) 0.3430(2) 0.0325(12) Uani 1 1 d .
C32 C 0.4740(3) 0.2449(5) 0.3070(2) 0.0406(15) Uani 1 1 d .
H32 H 0.4432 0.2787 0.3148 0.049 Uiso 1 1 calc R
C33 C 0.4595(3) 0.1983(5) 0.2594(2) 0.0391(15) Uani 1 1 d .
H33 H 0.4186 0.2021 0.2348 0.047 Uiso 1 1 calc R
N12 N 0.8838(2) 0.4094(4) 0.64564(19) 0.0322(11) Uani 1 1 d .
C35 C 0.8392(3) 0.4424(5) 0.6624(2) 0.0397(15) Uani 1 1 d .
H35 H 0.8510 0.4762 0.6945 0.048 Uiso 1 1 calc R
C36 C 0.7774(3) 0.4291(5) 0.6348(3) 0.0401(15) Uani 1 1 d .
H36 H 0.7472 0.4532 0.6478 0.048 Uiso 1 1 calc R
C37 C 0.7595(3) 0.3792(4) 0.5873(2) 0.0323(13) Uani 1 1 d .
C38 C 0.8053(3) 0.3434(5) 0.5716(2) 0.0379(14) Uani 1 1 d .
H38 H 0.7949 0.3075 0.5403 0.045 Uiso 1 1 calc R
C39 C 0.8666(3) 0.3595(5) 0.6013(3) 0.0382(14) Uani 1 1 d .
H39 H 0.8975 0.3342 0.5898 0.046 Uiso 1 1 calc R
C28 C 0.4889(3) 0.4005(4) 0.5277(2) 0.0294(12) Uani 1 1 d .
N13 N 0.4693(2) 0.3673(4) 0.47743(19) 0.0309(10) Uani 1 1 d .
C41 C 0.5152(2) 0.3407(4) 0.4604(2) 0.0294(12) Uani 1 1 d .
N14 N 0.5010(2) 0.3067(4) 0.41050(19) 0.0322(11) Uani 1 1 d .
C34 C 0.5490(2) 0.2831(4) 0.3967(2) 0.0315(12) Uani 1 1 d .
N15 N 0.6105(2) 0.2898(4) 0.42494(18) 0.0316(10) Uani 1 1 d .
C42 C 0.6246(3) 0.3235(4) 0.4752(2) 0.0297(12) Uani 1 1 d .
N16 N 0.6837(2) 0.3324(4) 0.50598(19) 0.0305(10) Uani 1 1 d .
C40 C 0.6928(3) 0.3669(4) 0.5544(2) 0.0299(12) Uani 1 1 d .
N17 N 0.6521(2) 0.3943(4) 0.57649(19) 0.0308(10) Uani 1 1 d .
C43 C 0.5921(2) 0.3854(4) 0.5448(2) 0.0274(11) Uani 1 1 d .
N18 N 0.5463(2) 0.4113(4) 0.56241(19) 0.0321(11) Uani 1 1 d .
C44 C 0.5772(2) 0.3491(4) 0.4936(2) 0.0293(12) Uani 1 1 d .
I5 I 0.53942(2) 0.09102(4) 0.124988(17) 0.04311(12) Uani 1 1 d .
I6 I 0.48006(2) -0.10001(4) 0.22070(2) 0.05604(15) Uani 1 1 d .
Zn3 Zn 0.27368(3) 0.52271(5) 0.61177(3) 0.03420(17) Uani 1 1 d .
Zn4 Zn 0.47510(3) 0.06010(5) 0.18375(3) 0.03284(16) Uani 1 1 d .
O1 O 0.20731(19) 0.5032(4) 0.53632(17) 0.0420(11) Uani 1 1 d D
C45 C 0.1563(3) 0.4675(5) 0.5297(3) 0.0399(14) Uani 1 1 d D
N19 N 0.1239(3) 0.4214(4) 0.4867(2) 0.0400(13) Uani 1 1 d D
C46 C 0.1479(4) 0.4025(6) 0.4447(3) 0.0515(18) Uani 1 1 d D
H46A H 0.1174 0.3678 0.4165 0.077 Uiso 1 1 calc R
H46B H 0.1861 0.3671 0.4589 0.077 Uiso 1 1 calc R
H46C H 0.1566 0.4599 0.4301 0.077 Uiso 1 1 calc R
C47 C 0.0658(4) 0.3789(6) 0.4822(3) 0.058(2) Uani 1 1 d .
H47A H 0.0488 0.3481 0.4478 0.087 Uiso 1 1 calc R
H47B H 0.0367 0.4255 0.4849 0.087 Uiso 1 1 calc R
H47C H 0.0725 0.3344 0.5108 0.087 Uiso 1 1 calc R
O2 O 0.19904(19) 0.5622(3) 0.63457(17) 0.0378(10) Uani 1 1 d .
C48 C 0.1970(3) 0.5836(5) 0.6786(3) 0.0439(16) Uani 1 1 d .
N20 N 0.1562(3) 0.6399(5) 0.6852(3) 0.0508(16) Uani 1 1 d .
C50 C 0.1081(4) 0.6796(7) 0.6416(4) 0.065(2) Uani 1 1 d .
H50A H 0.0829 0.7195 0.6550 0.098 Uiso 1 1 calc R
H50B H 0.0821 0.6313 0.6199 0.098 Uiso 1 1 calc R
H50C H 0.1263 0.7151 0.6199 0.098 Uiso 1 1 calc R
C49 C 0.1589(4) 0.6629(9) 0.7388(4) 0.079(3) Uani 1 1 d .
H49A H 0.1257 0.7056 0.7369 0.119 Uiso 1 1 calc R
H49B H 0.1988 0.6910 0.7583 0.119 Uiso 1 1 calc R
H49C H 0.1540 0.6075 0.7572 0.119 Uiso 1 1 calc R
O3 O 0.3352(2) 0.5349(4) 0.69196(19) 0.0515(13) Uani 1 1 d .
C51 C 0.3455(3) 0.6053(6) 0.7185(3) 0.0458(17) Uani 1 1 d .
N21 N 0.3790(3) 0.6078(5) 0.7694(2) 0.0436(14) Uani 1 1 d .
C52 C 0.4057(4) 0.5294(6) 0.8014(3) 0.061(2) Uani 1 1 d .
H52A H 0.4286 0.5488 0.8378 0.092 Uiso 1 1 calc R
H52B H 0.4338 0.4986 0.7867 0.092 Uiso 1 1 calc R
H52C H 0.3728 0.4874 0.8014 0.092 Uiso 1 1 calc R
C53 C 0.3901(4) 0.6950(6) 0.7980(3) 0.060(2) Uani 1 1 d .
H53A H 0.4158 0.6848 0.8352 0.090 Uiso 1 1 calc R
H53B H 0.3506 0.7216 0.7963 0.090 Uiso 1 1 calc R
H53C H 0.4113 0.7366 0.7817 0.090 Uiso 1 1 calc R
O4 O 0.2638(2) 0.3854(4) 0.62902(19) 0.0444(11) Uani 1 1 d .
C54 C 0.2442(4) 0.3572(5) 0.6713(3) 0.0466(16) Uani 1 1 d .
H54A H 0.2427 0.2906 0.6722 0.070 Uiso 1 1 calc R
H54B H 0.2030 0.3818 0.6658 0.070 Uiso 1 1 calc R
H54C H 0.2733 0.3797 0.7051 0.070 Uiso 1 1 calc R
O5 O 0.2888(2) 0.6608(4) 0.6028(2) 0.0473(12) Uani 1 1 d .
C55 C 0.2393(4) 0.7185(6) 0.5778(3) 0.0538(19) Uani 1 1 d .
H55A H 0.2546 0.7805 0.5770 0.081 Uiso 1 1 calc R
H55B H 0.2106 0.7181 0.5973 0.081 Uiso 1 1 calc R
H55C H 0.2179 0.6975 0.5414 0.081 Uiso 1 1 calc R
O7 O 0.3583(3) 0.2758(4) 0.6328(2) 0.0579(14) Uani 1 1 d .
C59 C 0.3521(4) 0.1852(7) 0.6389(4) 0.065(2) Uani 1 1 d .
H59A H 0.3907 0.1609 0.6641 0.097 Uiso 1 1 calc R
H59B H 0.3428 0.1548 0.6046 0.097 Uiso 1 1 calc R
H59C H 0.3185 0.1745 0.6524 0.097 Uiso 1 1 calc R
O8 O 0.3635(3) 0.3381(8) 0.3614(4) 0.124(4) Uani 1 1 d .
C60 C 0.3672(5) 0.4285(9) 0.3354(5) 0.092(4) Uani 1 1 d .
H60A H 0.3685 0.4781 0.3601 0.138 Uiso 1 1 calc R
H60B H 0.3309 0.4357 0.3032 0.138 Uiso 1 1 calc R
H60C H 0.4046 0.4300 0.3261 0.138 Uiso 1 1 calc R
O9 O 0.2617(5) 0.3501(7) 0.3927(4) 0.117(3) Uani 1 1 d .
C61 C 0.2142(6) 0.3163(8) 0.3448(5) 0.087(3) Uani 1 1 d .
H61A H 0.1789 0.2945 0.3536 0.131 Uiso 1 1 calc R
H61B H 0.2310 0.2661 0.3300 0.131 Uiso 1 1 calc R
H61C H 0.2009 0.3654 0.3187 0.131 Uiso 1 1 calc R
O10 O 0.7053(8) 0.145(2) 0.6878(8) 0.305(14) Uani 1 1 d .
C62 C 0.7436(8) 0.1939(17) 0.6767(13) 0.242(18) Uani 1 1 d .
H62A H 0.7328 0.2580 0.6778 0.362 Uiso 1 1 calc R
H62B H 0.7429 0.1787 0.6410 0.362 Uiso 1 1 calc R
H62C H 0.7849 0.1829 0.7025 0.362 Uiso 1 1 calc R
O11 O 0.5738(8) -0.0345(15) 0.6514(6) 0.270(11) Uani 1 1 d DU
C63 C 0.6250(11) -0.005(3) 0.6804(12) 0.52(2) Uani 1 1 d DU
N23 N 0.6751(9) -0.048(4) 0.7080(10) 0.48(2) Uani 1 1 d DU
C64 C 0.7412(6) -0.039(2) 0.7368(5) 0.202(12) Uani 1 1 d DU
H64A H 0.7581 -0.0986 0.7512 0.303 Uiso 1 1 calc R
H64B H 0.7483 0.0043 0.7660 0.303 Uiso 1 1 calc R
H64C H 0.7616 -0.0176 0.7126 0.303 Uiso 1 1 calc R
C65 C 0.6748(16) -0.152(3) 0.7065(15) 0.37(2) Uani 1 1 d DU
H65A H 0.6692 -0.1756 0.7386 0.553 Uiso 1 1 calc R
H65B H 0.7142 -0.1738 0.7050 0.553 Uiso 1 1 calc R
H65C H 0.6410 -0.1731 0.6752 0.553 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 0.0036 0.0018 '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 -0.3619 1.9974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0071 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0068 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2522 1.5759 '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
N1 Zn1 N2 105.2(2) . 4_565
N1 Zn1 I2 107.25(16) . .
N2 Zn1 I2 110.65(17) 4_565 .
N1 Zn1 I1 109.86(16) . .
N2 Zn1 I1 106.99(17) 4_565 .
I2 Zn1 I1 116.38(3) . .
C5 N1 C1 118.7(5) . .
C5 N1 Zn1 119.4(4) . .
C1 N1 Zn1 121.8(4) . .
N1 C1 C2 122.2(6) . .
C1 C2 C3 119.7(6) . .
C2 C3 C4 118.4(6) . .
C2 C3 C6 121.4(5) . .
C4 C3 C6 120.1(6) . .
C5 C4 C3 118.2(6) . .
N1 C5 C4 122.8(6) . .
C7 N2 C11 116.7(6) . .
C7 N2 Zn1 124.2(5) . 4_666
C11 N2 Zn1 119.1(5) . 4_666
N2 C7 C8 123.2(8) . .
C9 C8 C7 119.6(8) . .
C8 C9 C10 117.4(6) . .
C8 C9 C12 121.8(6) . .
C10 C9 C12 120.8(6) . .
C11 C10 C9 118.5(6) . .
N2 C11 C10 124.1(7) . .
C17 N3 C13 117.3(6) . .
C17 N3 Zn2 123.3(4) . .
C13 N3 Zn2 119.4(4) . .
N3 C13 C14 123.4(6) . .
C13 C14 C15 119.4(6) . .
C14 C15 C16 117.8(6) . .
C14 C15 C18 120.8(6) . .
C16 C15 C18 121.3(5) . .
C17 C16 C15 119.5(6) . .
N3 C17 C16 122.5(6) . .
N4 C6 N9 129.3(5) . .
N4 C6 C3 114.9(5) . .
N9 C6 C3 115.8(5) . .
C6 N4 C19 115.1(5) . .
N4 C19 N5 119.3(5) . .
N4 C19 C22 120.7(5) . .
N5 C19 C22 120.0(5) . .
C12 N5 C19 114.7(5) . .
N6 C12 N5 130.3(6) . .
N6 C12 C9 114.8(5) . .
N5 C12 C9 115.0(6) . .
C12 N6 C20 114.8(5) . .
N7 C20 N6 119.8(5) . .
N7 C20 C22 120.6(5) . .
N6 C20 C22 119.6(6) . .
C18 N7 C20 114.8(5) . .
N7 C18 N8 129.4(6) . .
N7 C18 C15 115.7(5) . .
N8 C18 C15 114.9(5) . .
C18 N8 C21 116.1(5) . .
N9 C21 N8 120.5(5) . .
N9 C21 C22 120.3(6) . .
N8 C21 C22 119.1(5) . .
C21 N9 C6 115.2(5) . .
C19 C22 C20 120.7(5) . .
C19 C22 C21 119.3(5) . .
C20 C22 C21 120.0(6) . .
C56 O6 Zn2 128.0(5) . .
O6 C56 N22 121.7(7) . .
C56 N22 C58 122.3(6) . .
C56 N22 C57 122.0(7) . .
C58 N22 C57 115.6(6) . .
O6 Zn2 N3 97.9(2) . .
O6 Zn2 I3 111.11(15) . .
N3 Zn2 I3 110.39(16) . .
O6 Zn2 I4 108.27(15) . .
N3 Zn2 I4 107.33(14) . .
I3 Zn2 I4 119.59(3) . .
C23 N10 C27 116.7(5) . .
C23 N10 Zn3 121.9(4) . .
C27 N10 Zn3 121.4(4) . .
N10 C23 C24 124.0(5) . .
C23 C24 C25 119.2(6) . .
C24 C25 C26 118.5(6) . .
C24 C25 C28 122.0(5) . .
C26 C25 C28 119.6(5) . .
C27 C26 C25 118.4(5) . .
N10 C27 C26 123.3(5) . .
C33 N11 C29 117.3(5) . .
C33 N11 Zn4 122.3(4) . .
C29 N11 Zn4 119.8(4) . .
N11 C29 C30 122.8(6) . .
C29 C30 C31 120.0(5) . .
C32 C31 C30 117.4(5) . .
C32 C31 C34 120.4(6) . .
C30 C31 C34 122.1(5) . .
C31 C32 C33 119.3(6) . .
N11 C33 C32 123.1(5) . .
C39 N12 C35 118.0(5) . .
C39 N12 Zn4 120.0(4) . 4_666
C35 N12 Zn4 121.9(4) . 4_666
N12 C35 C36 122.7(6) . .
C35 C36 C37 119.1(6) . .
C38 C37 C36 117.7(5) . .
C38 C37 C40 121.1(5) . .
C36 C37 C40 121.2(6) . .
C37 C38 C39 120.1(6) . .
N12 C39 C38 122.3(6) . .
N18 C28 N13 129.9(6) . .
N18 C28 C25 115.7(5) . .
N13 C28 C25 114.4(5) . .
C41 N13 C28 114.4(5) . .
N13 C41 N14 119.5(5) . .
N13 C41 C44 120.5(5) . .
N14 C41 C44 120.0(5) . .
C34 N14 C41 115.6(5) . .
N14 C34 N15 129.3(5) . .
N14 C34 C31 115.8(5) . .
N15 C34 C31 114.8(5) . .
C34 N15 C42 114.9(5) . .
N16 C42 N15 119.3(5) . .
N16 C42 C44 120.8(5) . .
N15 C42 C44 119.9(5) . .
C42 N16 C40 114.8(5) . .
N17 C40 N16 130.3(5) . .
N17 C40 C37 116.0(5) . .
N16 C40 C37 113.7(5) . .
C40 N17 C43 114.5(5) . .
N18 C43 N17 120.3(5) . .
N18 C43 C44 119.8(5) . .
N17 C43 C44 119.9(5) . .
C28 N18 C43 115.3(5) . .
C43 C44 C42 119.7(5) . .
C43 C44 C41 120.1(5) . .
C42 C44 C41 120.1(5) . .
O5 Zn3 O1 96.8(2) . .
O5 Zn3 O4 174.2(2) . .
O1 Zn3 O4 89.0(2) . .
O5 Zn3 O2 87.31(19) . .
O1 Zn3 O2 85.48(18) . .
O4 Zn3 O2 92.16(19) . .
O5 Zn3 N10 92.0(2) . .
O1 Zn3 N10 90.61(18) . .
O4 Zn3 N10 88.9(2) . .
O2 Zn3 N10 175.93(18) . .
O5 Zn3 O3 87.4(2) . .
O1 Zn3 O3 174.0(2) . .
O4 Zn3 O3 86.8(2) . .
O2 Zn3 O3 90.47(19) . .
N10 Zn3 O3 93.52(19) . .
N11 Zn4 N12 103.0(2) . 4_565
N11 Zn4 I6 107.68(15) . .
N12 Zn4 I6 107.23(15) 4_565 .
N11 Zn4 I5 109.46(16) . .
N12 Zn4 I5 111.83(15) 4_565 .
I6 Zn4 I5 116.67(3) . .
C45 O1 Zn3 122.3(4) . .
O1 C45 N19 124.1(6) . .
C45 N19 C47 121.3(6) . .
C45 N19 C46 121.7(6) . .
C47 N19 C46 116.7(6) . .
C48 O2 Zn3 131.0(4) . .
O2 C48 N20 123.8(7) . .
C48 N20 C50 122.4(7) . .
C48 N20 C49 119.6(7) . .
C50 N20 C49 118.0(7) . .
C51 O3 Zn3 125.5(5) . .
O3 C51 N21 123.4(8) . .
C51 N21 C52 124.9(7) . .
C51 N21 C53 120.0(7) . .
C52 N21 C53 115.1(6) . .
C54 O4 Zn3 123.0(5) . .
C55 O5 Zn3 120.3(5) . .
O11 C63 N23 130(3) . .
C63 N23 C64 145(4) . .
C63 N23 C65 118(3) . .
C64 N23 C65 95(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.046(5) .
Zn1 N2 2.062(5) 4_565
Zn1 I2 2.5583(9) .
Zn1 I1 2.5828(9) .
N1 C5 1.340(9) .
N1 C1 1.344(8) .
C1 C2 1.382(8) .
C2 C3 1.388(9) .
C3 C4 1.404(8) .
C3 C6 1.490(8) .
C4 C5 1.395(9) .
N2 C7 1.315(11) .
N2 C11 1.329(8) .
N2 Zn1 2.062(5) 4_666
C7 C8 1.382(11) .
C8 C9 1.368(10) .
C9 C10 1.388(9) .
C9 C12 1.496(8) .
C10 C11 1.369(9) .
N3 C17 1.337(8) .
N3 C13 1.354(8) .
N3 Zn2 2.046(5) .
C13 C14 1.359(9) .
C14 C15 1.386(8) .
C15 C16 1.392(9) .
C15 C18 1.489(9) .
C16 C17 1.381(9) .
C6 N4 1.341(8) .
C6 N9 1.350(8) .
N4 C19 1.356(7) .
C19 N5 1.361(7) .
C19 C22 1.391(9) .
N5 C12 1.347(7) .
C12 N6 1.329(8) .
N6 C20 1.372(7) .
C20 N7 1.361(8) .
C20 C22 1.397(8) .
N7 C18 1.343(8) .
C18 N8 1.345(8) .
N8 C21 1.355(8) .
C21 N9 1.347(7) .
C21 C22 1.416(8) .
O6 C56 1.253(7) .
O6 Zn2 1.991(5) .
C56 N22 1.313(9) .
N22 C58 1.454(11) .
N22 C57 1.455(9) .
Zn2 I3 2.5484(11) .
Zn2 I4 2.5657(9) .
N10 C23 1.331(8) .
N10 C27 1.361(7) .
N10 Zn3 2.112(5) .
C23 C24 1.374(9) .
C24 C25 1.387(8) .
C25 C26 1.392(8) .
C25 C28 1.495(8) .
C26 C27 1.385(8) .
N11 C33 1.344(8) .
N11 C29 1.345(7) .
N11 Zn4 2.044(5) .
C29 C30 1.370(9) .
C30 C31 1.396(9) .
C31 C32 1.382(8) .
C31 C34 1.491(8) .
C32 C33 1.385(9) .
N12 C39 1.337(8) .
N12 C35 1.352(8) .
N12 Zn4 2.051(5) 4_666
C35 C36 1.375(8) .
C36 C37 1.404(9) .
C37 C38 1.377(9) .
C37 C40 1.497(7) .
C38 C39 1.383(8) .
C28 N18 1.340(7) .
C28 N13 1.358(7) .
N13 C41 1.352(8) .
C41 N14 1.361(7) .
C41 C44 1.408(7) .
N14 C34 1.335(8) .
C34 N15 1.363(7) .
N15 C42 1.367(7) .
C42 N16 1.334(7) .
C42 C44 1.403(8) .
N16 C40 1.343(7) .
C40 N17 1.339(8) .
N17 C43 1.360(7) .
C43 N18 1.357(8) .
C43 C44 1.402(8) .
I5 Zn4 2.5607(9) .
I6 Zn4 2.5433(9) .
Zn3 O5 2.090(6) .
Zn3 O1 2.094(4) .
Zn3 O4 2.102(5) .
Zn3 O2 2.105(4) .
Zn3 O3 2.137(5) .
Zn4 N12 2.051(5) 4_565
O1 C45 1.246(8) .
C45 N19 1.323(8) .
N19 C47 1.450(10) .
N19 C46 1.451(9) .
O2 C48 1.242(8) .
C48 N20 1.314(9) .
N20 C50 1.429(10) .
N20 C49 1.461(11) .
O3 C51 1.231(9) .
C51 N21 1.317(8) .
N21 C52 1.444(10) .
N21 C53 1.472(11) .
O4 C54 1.426(8) .
O5 C55 1.397(9) .
O7 C59 1.356(11) .
O8 C60 1.518(16) .
O9 C61 1.458(14) .
O10 C62 1.25(3) .
O11 C63 1.248(18) .
C63 N23 1.30(2) .
N23 C64 1.460(18) .
N23 C65 1.53(6) .
