#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/73/4107394.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_4107394
loop_
_publ_author_name
'Tsuyoshi Haneda'
'Masaki Kawano'
'Takehide Kawamichi'
'Makoto Fujita'
_publ_contact_author             'Masaki Kawano'
_publ_contact_author_email       mkawano@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Direct Observation of the Labile Imine Formation through
 Single-Crystal-to-Single-Crystal Reactions in the Pores of a Porous
 Coordination Network
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1578
_journal_page_last               1579
_journal_paper_doi               10.1021/ja7111564
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C64.4 H46 I6 N14.4 O2.8 Zn3'
_chemical_formula_weight         2023.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   27.91(1)
_cell_length_b                   13.839(6)
_cell_length_c                   44.93(2)
_cell_measurement_reflns_used    7037
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      24.302
_cell_measurement_theta_min      2.262
_cell_volume                     17354(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker XSHELL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            116756
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_T_max  0.9154
_exptl_absorpt_correction_T_min  0.7952
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       needle
_exptl_crystal_F_000             7709
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.683
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         21701
_refine_ls_number_restraints     1022
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0747
_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)+(0.1355P)²+125.1288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2689
_reflns_number_gt                12812
_reflns_number_total             21701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7111564-file004_1.cif
_cod_data_source_block           1_acet
_cod_original_cell_volume        17353(14)
_cod_original_formula_sum        'C64.40 H46 I6 N14.40 O2.80 Zn3'
_cod_database_code               4107394
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.83049(3) 1.17109(7) 0.170633(17) 0.0639(2) Uani 1 1 d . . .
I2 I 0.69613(3) 1.32033(5) 0.189556(16) 0.05107(19) Uani 1 1 d . . .
I3 I 0.57504(3) 0.29024(6) 0.12357(2) 0.0720(3) Uani 1 1 d . . .
I4 I 0.50269(3) 0.29907(5) 0.035512(17) 0.0573(2) Uani 1 1 d . . .
I5 I 0.05994(3) 0.17228(6) 0.07336(2) 0.0667(2) Uani 1 1 d . . .
I6 I -0.01364(3) 0.43964(9) 0.108508(18) 0.0794(3) Uani 1 1 d . . .
Zn1 Zn 0.74182(4) 1.16202(7) 0.18340(2) 0.0372(2) Uani 1 1 d . . .
Zn2 Zn 0.52243(4) 0.37420(8) 0.08589(3) 0.0400(3) Uani 1 1 d . . .
Zn3 Zn 0.05181(4) 0.35332(9) 0.08001(2) 0.0408(3) Uani 1 1 d . . .
C1 C 0.7060(4) 0.9874(7) 0.1520(2) 0.048(2) Uani 1 1 d . . .
H1 H 0.7224 0.9539 0.1674 0.058 Uiso 1 1 calc R . .
C2 C 0.6823(4) 0.9340(7) 0.1301(2) 0.051(3) Uani 1 1 d . . .
H2 H 0.6811 0.8655 0.1311 0.061 Uiso 1 1 calc R . .
C3 C 0.6608(3) 0.9820(6) 0.10706(18) 0.0350(18) Uani 1 1 d . . .
C4 C 0.6618(4) 1.0808(7) 0.1076(2) 0.049(2) Uani 1 1 d . . .
H4 H 0.6468 1.1160 0.0920 0.058 Uiso 1 1 calc R . .
C5 C 0.6840(4) 1.1295(7) 0.1300(2) 0.046(2) Uani 1 1 d . . .
H5 H 0.6837 1.1982 0.1298 0.056 Uiso 1 1 calc R . .
C6 C 0.6354(3) 0.9294(6) 0.08339(18) 0.0328(17) Uani 1 1 d . . .
C7 C 0.6013(3) 0.7943(6) 0.06501(19) 0.0340(18) Uani 1 1 d . . .
C8 C 0.5973(3) 0.9313(6) 0.03936(18) 0.0348(18) Uani 1 1 d . . .
C9 C 0.5740(4) 0.5550(7) 0.0999(2) 0.049(2) Uani 1 1 d . . .
H9 H 0.5779 0.5240 0.1186 0.059 Uiso 1 1 calc R . .
C10 C 0.5907(4) 0.6482(7) 0.0966(2) 0.049(2) Uani 1 1 d . . .
H10 H 0.6047 0.6814 0.1129 0.059 Uiso 1 1 calc R . .
C11 C 0.5867(3) 0.6925(6) 0.0692(2) 0.0366(19) Uani 1 1 d . . .
C12 C 0.5664(4) 0.6425(7) 0.0461(2) 0.045(2) Uani 1 1 d . . .
H12 H 0.5640 0.6708 0.0269 0.054 Uiso 1 1 calc R . .
C13 C 0.5493(4) 0.5495(7) 0.0513(2) 0.045(2) Uani 1 1 d . . .
H13 H 0.5347 0.5154 0.0353 0.054 Uiso 1 1 calc R . .
C14 C 0.5495(5) 0.9873(7) -0.0363(2) 0.058(3) Uani 1 1 d . . .
H14 H 0.5345 0.9535 -0.0522 0.070 Uiso 1 1 calc R . .
C15 C 0.5614(4) 0.9380(8) -0.0110(2) 0.056(3) Uani 1 1 d . . .
H15 H 0.5557 0.8705 -0.0097 0.067 Uiso 1 1 calc R . .
C16 C 0.5817(3) 0.9856(7) 0.01275(18) 0.0368(19) Uani 1 1 d . . .
C17 C 0.5872(4) 1.0823(7) 0.0105(2) 0.050(3) Uani 1 1 d . . .
H17 H 0.5997 1.1181 0.0267 0.060 Uiso 1 1 calc R . .
C18 C 0.5746(4) 1.1298(7) -0.0159(2) 0.048(2) Uani 1 1 d . . .
H18 H 0.5777 1.1981 -0.0169 0.058 Uiso 1 1 calc R . .
C19 C 0.4560(4) 0.4203(8) 0.1362(2) 0.049(2) Uani 1 1 d . . .
H19 H 0.4848 0.4206 0.1475 0.059 Uiso 1 1 calc R . .
C20 C 0.4131(3) 0.4339(8) 0.1510(2) 0.045(2) Uani 1 1 d . . .
H20 H 0.4124 0.4425 0.1719 0.054 Uiso 1 1 calc R . .
C21 C 0.3724(3) 0.4347(6) 0.13491(18) 0.0339(18) Uani 1 1 d . . .
C22 C 0.3744(3) 0.4230(7) 0.1044(2) 0.043(2) Uani 1 1 d . . .
H22 H 0.3461 0.4235 0.0927 0.051 Uiso 1 1 calc R . .
C23 C 0.4183(3) 0.4106(8) 0.0915(2) 0.044(2) Uani 1 1 d . . .
H23 H 0.4197 0.4044 0.0705 0.053 Uiso 1 1 calc R . .
C24 C 0.3242(3) 0.4461(6) 0.14980(18) 0.0325(17) Uani 1 1 d . . .
C25 C 0.2804(3) 0.4809(5) 0.18999(17) 0.0289(16) Uani 1 1 d . . .
C26 C 0.2446(3) 0.4445(5) 0.14685(17) 0.0286(16) Uani 1 1 d . . .
C27 C 0.3093(3) 0.5794(7) 0.2656(2) 0.044(2) Uani 1 1 d . . .
H27 H 0.3364 0.6007 0.2767 0.053 Uiso 1 1 calc R . .
C28 C 0.3160(3) 0.5442(7) 0.2371(2) 0.041(2) Uani 1 1 d . . .
H28 H 0.3472 0.5419 0.2286 0.049 Uiso 1 1 calc R . .
C29 C 0.2765(3) 0.5123(5) 0.22099(17) 0.0294(16) Uani 1 1 d . . .
C30 C 0.2322(3) 0.5146(6) 0.23485(18) 0.0343(18) Uani 1 1 d . . .
H30 H 0.2045 0.4922 0.2247 0.041 Uiso 1 1 calc R . .
C31 C 0.2286(3) 0.5494(6) 0.26336(18) 0.0340(18) Uani 1 1 d . . .
H31 H 0.1983 0.5490 0.2730 0.041 Uiso 1 1 calc R . .
C32 C 0.1567(3) 0.3875(7) 0.08600(18) 0.038(2) Uani 1 1 d . . .
H32 H 0.1572 0.3698 0.0656 0.046 Uiso 1 1 calc R . .
C33 C 0.1998(3) 0.4027(7) 0.10028(18) 0.0354(18) Uani 1 1 d . . .
H33 H 0.2292 0.3946 0.0899 0.042 Uiso 1 1 calc R . .
C34 C 0.1995(3) 0.4300(6) 0.12990(17) 0.0298(16) Uani 1 1 d . . .
C35 C 0.1562(3) 0.4424(6) 0.14394(19) 0.0372(19) Uani 1 1 d . . .
H35 H 0.1548 0.4632 0.1641 0.045 Uiso 1 1 calc R . .
C36 C 0.1150(3) 0.4240(7) 0.12811(19) 0.041(2) Uani 1 1 d . . .
H36 H 0.0851 0.4312 0.1379 0.049 Uiso 1 1 calc R . .
N1 N 0.7062(3) 1.0833(5) 0.15217(15) 0.0360(16) Uani 1 1 d . . .
N2 N 0.6276(3) 0.8356(5) 0.08714(15) 0.0347(15) Uani 1 1 d . . .
N3 N 0.5859(3) 0.8383(5) 0.04084(15) 0.0369(16) Uani 1 1 d . . .
N4 N 0.6213(3) 0.9815(5) 0.05976(15) 0.0356(16) Uani 1 1 d . . .
N5 N 0.5525(3) 0.5064(5) 0.07786(17) 0.0368(16) Uani 1 1 d . . .
N6 N 0.5585(3) 1.0831(6) -0.03935(15) 0.0370(16) Uani 1 1 d . . .
N7 N 0.4592(3) 0.4068(5) 0.10664(16) 0.0363(16) Uani 1 1 d . . .
N8 N 0.3244(3) 0.4698(5) 0.17825(14) 0.0314(15) Uani 1 1 d . . .
N9 N 0.2403(3) 0.4689(5) 0.17563(14) 0.0302(14) Uani 1 1 d . . .
N10 N 0.2860(2) 0.4337(5) 0.13283(14) 0.0299(14) Uani 1 1 d . . .
N11 N 0.2667(3) 0.5840(5) 0.27795(15) 0.0342(15) Uani 1 1 d . . .
N12 N 0.1150(3) 0.3963(5) 0.09930(15) 0.0354(16) Uani 1 1 d . . .
C101 C 0.3252(7) 0.1822(8) 0.1292(4) 0.068(4) Uani 0.56 1 d PDU A 1
C102 C 0.3525(7) 0.1623(10) 0.1039(4) 0.081(5) Uani 0.56 1 d PDU A 1
C103 C 0.4022(7) 0.1626(12) 0.1048(5) 0.086(6) Uani 0.56 1 d PDU A 1
H103 H 0.4203 0.1554 0.0870 0.104 Uiso 0.56 1 calc PR A 1
C104 C 0.4254(7) 0.174(2) 0.1324(5) 0.079(6) Uani 0.56 1 d PDU A 1
H104 H 0.4593 0.1697 0.1337 0.095 Uiso 0.56 1 calc PR A 1
C105 C 0.3981(9) 0.191(3) 0.1575(5) 0.093(6) Uani 0.56 1 d PDU A 1
H105 H 0.4139 0.1987 0.1761 0.111 Uiso 0.56 1 calc PR A 1
C106 C 0.3479(8) 0.198(3) 0.1564(4) 0.075(5) Uani 0.56 1 d PDU A 1
C107 C 0.3212(8) 0.219(2) 0.1828(4) 0.063(4) Uani 0.56 1 d PDU A 1
C108 C 0.3432(8) 0.241(2) 0.2103(5) 0.071(5) Uani 0.56 1 d PDU A 1
H108 H 0.3772 0.2378 0.2119 0.085 Uiso 0.56 1 calc PR A 1
C109 C 0.3164(9) 0.267(2) 0.2352(4) 0.072(7) Uani 0.56 1 d PDU A 1
H109 H 0.3317 0.2809 0.2535 0.086 Uiso 0.56 1 calc PR A 1
H110 H 0.2475 0.2889 0.2495 0.086 Uiso 0.56 1 d PR A 1
C110 C 0.2664(9) 0.271(2) 0.2328(5) 0.076(7) Uani 0.56 1 d PDU A 1
C111 C 0.2452(8) 0.251(3) 0.2057(6) 0.080(6) Uani 0.56 1 d PDU A 1
H111 H 0.2113 0.2552 0.2040 0.096 Uiso 0.56 1 calc PR A 1
C112 C 0.2718(8) 0.225(3) 0.1809(4) 0.067(4) Uani 0.56 1 d PDU A 1
C113 C 0.2484(7) 0.206(2) 0.1534(5) 0.069(4) Uani 0.56 1 d PDU A 1
C114 C 0.1989(8) 0.200(2) 0.1535(5) 0.066(4) Uani 0.56 1 d PDU A 1
H114 H 0.1820 0.2118 0.1715 0.080 Uiso 0.56 1 calc PR A 1
C115 C 0.1739(9) 0.177(3) 0.1281(6) 0.078(6) Uani 0.56 1 d PDU A 1
H115 H 0.1398 0.1758 0.1281 0.093 Uiso 0.56 1 calc PR A 1
C116 C 0.1997(10) 0.154(2) 0.1020(5) 0.083(6) Uani 0.56 1 d PDU A 1
H116 H 0.1830 0.1341 0.0846 0.099 Uiso 0.56 1 calc PR A 1
C117 C 0.2491(10) 0.160(3) 0.1017(5) 0.077(6) Uani 0.56 1 d PDU A 1
H117 H 0.2663 0.1506 0.0837 0.092 Uiso 0.56 1 calc PR A 1
C118 C 0.2739(7) 0.182(3) 0.1284(5) 0.071(5) Uani 0.56 1 d PDU A 1
N101 N 0.3287(9) 0.1570(19) 0.0752(4) 0.107(7) Uani 0.56 1 d PDU A 1
C122 C 0.3305(14) 0.202(4) 0.0220(7) 0.144(15) Uani 0.56 1 d PU A 1
H12A H 0.3521 0.2462 0.0115 0.216 Uiso 0.56 1 calc PR A 1
H12B H 0.2974 0.2250 0.0201 0.216 Uiso 0.56 1 calc PR A 1
H12C H 0.3331 0.1372 0.0132 0.216 Uiso 0.56 1 calc PR A 1
C121 C 0.3436(14) 0.198(4) 0.0534(8) 0.132(11) Uani 0.56 1 d PU A 1
H121 H 0.3707 0.2368 0.0577 0.158 Uiso 0.56 1 calc PR A 1
C301 C 0.2461(9) 0.203(3) 0.1564(6) 0.075(5) Uani 0.44 1 d PDU B 2
C302 C 0.1960(10) 0.202(3) 0.1588(6) 0.083(6) Uani 0.44 1 d PDU B 2
C303 C 0.1680(10) 0.180(3) 0.1342(6) 0.073(6) Uani 0.44 1 d PDU B 2
H303 H 0.1341 0.1784 0.1360 0.087 Uiso 0.44 1 calc PR B 2
C304 C 0.1895(11) 0.161(3) 0.1068(7) 0.083(7) Uani 0.44 1 d PDU B 2
H304 H 0.1702 0.1482 0.0898 0.100 Uiso 0.44 1 calc PR B 2
C305 C 0.2391(12) 0.161(3) 0.1043(6) 0.073(6) Uani 0.44 1 d PDU B 2
H305 H 0.2541 0.1446 0.0860 0.088 Uiso 0.44 1 calc PR B 2
C306 C 0.2670(9) 0.185(3) 0.1294(6) 0.071(5) Uani 0.44 1 d PDU B 2
C307 C 0.3174(9) 0.187(2) 0.1264(5) 0.075(5) Uani 0.44 1 d PDU B 2
C308 C 0.3384(11) 0.169(2) 0.0985(5) 0.079(6) Uani 0.44 1 d PDU B 2
H308 H 0.3186 0.1605 0.0815 0.095 Uiso 0.44 1 calc PR B 2
C309 C 0.3878(11) 0.163(3) 0.0956(6) 0.101(8) Uani 0.44 1 d PDU B 2
H309 H 0.4019 0.1540 0.0766 0.122 Uiso 0.44 1 calc PR B 2
C310 C 0.4168(10) 0.170(3) 0.1211(7) 0.086(8) Uani 0.44 1 d PDU B 2
H310 H 0.4507 0.1671 0.1193 0.104 Uiso 0.44 1 calc PR B 2
C311 C 0.3954(10) 0.181(3) 0.1487(6) 0.085(6) Uani 0.44 1 d PDU B 2
H311 H 0.4148 0.1791 0.1661 0.102 Uiso 0.44 1 calc PR B 2
C312 C 0.3457(9) 0.194(3) 0.1516(5) 0.068(5) Uani 0.44 1 d PDU B 2
C313 C 0.3241(10) 0.215(3) 0.1796(5) 0.069(5) Uani 0.44 1 d PDU B 2
C314 C 0.3534(9) 0.237(3) 0.2038(6) 0.072(6) Uani 0.44 1 d PDU B 2
H314 H 0.3871 0.2318 0.2015 0.086 Uiso 0.44 1 calc PR B 2
C315 C 0.3350(10) 0.265(3) 0.2309(6) 0.069(7) Uani 0.44 1 d PDU B 2
H315 H 0.3557 0.2785 0.2472 0.082 Uiso 0.44 1 calc PR B 2
C316 C 0.2848(11) 0.274(3) 0.2341(6) 0.068(7) Uani 0.44 1 d PDU B 2
H316 H 0.2711 0.2935 0.2525 0.081 Uiso 0.44 1 calc PR B 2
C317 C 0.2561(9) 0.254(3) 0.2098(7) 0.069(6) Uani 0.44 1 d PDU B 2
H317 H 0.2224 0.2598 0.2119 0.083 Uiso 0.44 1 calc PR B 2
C318 C 0.2749(10) 0.226(3) 0.1820(6) 0.068(5) Uani 0.44 1 d PDU B 2
N301 N 0.1751(11) 0.224(2) 0.1867(6) 0.118(8) Uani 0.44 1 d PDU B 2
C321 C 0.1302(13) 0.233(4) 0.1901(10) 0.185(16) Uani 0.44 1 d PDU B 2
H321 H 0.1093 0.2233 0.1737 0.222 Uiso 0.44 1 calc PR B 2
C322 C 0.1093(17) 0.260(4) 0.2209(10) 0.20(2) Uani 0.44 1 d PDU B 2
H32A H 0.0743 0.2620 0.2198 0.303 Uiso 0.44 1 calc PR B 2
H32B H 0.1212 0.3243 0.2268 0.303 Uiso 0.44 1 calc PR B 2
H32C H 0.1193 0.2124 0.2357 0.303 Uiso 0.44 1 calc PR B 2
C1A C 0.8337(8) 0.8953(14) -0.0101(4) 0.152(8) Uani 0.74 1 d PGU . .
C2A C 0.8583(7) 0.8857(17) 0.0166(5) 0.162(9) Uani 0.74 1 d PGU . .
H2A H 0.8785 0.9363 0.0234 0.194 Uiso 0.74 1 calc PR . .
C3A C 0.8533(7) 0.802(2) 0.0334(4) 0.171(10) Uani 0.74 1 d PGU . .
H3A H 0.8701 0.7953 0.0517 0.206 Uiso 0.74 1 calc PR . .
C4A C 0.8237(8) 0.7278(15) 0.0235(5) 0.152(9) Uani 0.74 1 d PGU . .
H4A H 0.8203 0.6706 0.0350 0.182 Uiso 0.74 1 calc PR . .
C5A C 0.7991(6) 0.7374(15) -0.0033(5) 0.148(8) Uani 0.74 1 d PGU . .
H5A H 0.7789 0.6868 -0.0101 0.178 Uiso 0.74 1 calc PR . .
C6A C 0.8041(6) 0.8212(18) -0.0201(3) 0.142(8) Uani 0.74 1 d PGU . .
H6A H 0.7873 0.8278 -0.0383 0.171 Uiso 0.74 1 calc PR . .
N1A N 0.8407(10) 0.984(2) -0.0245(6) 0.170(9) Uani 0.74 1 d PDU . .
O1A O 0.8698(11) 1.047(2) -0.0188(5) 0.226(13) Uani 0.74 1 d PDU . .
O2A O 0.8047(12) 0.999(3) -0.0382(7) 0.245(14) Uani 0.74 1 d PDU . .
C1B C 0.5700(7) 0.9662(19) 0.2321(3) 0.134(8) Uani 0.66 1 d PGDU . .
C2B C 0.5849(7) 0.9031(14) 0.2098(4) 0.133(8) Uani 0.66 1 d PGU . .
H2B H 0.5898 0.8367 0.2143 0.159 Uiso 0.66 1 calc PR . .
C3B C 0.5927(7) 0.9371(15) 0.1811(4) 0.122(7) Uani 0.66 1 d PGU . .
H3B H 0.6028 0.8940 0.1659 0.146 Uiso 0.66 1 calc PR . .
C4B C 0.5855(6) 1.0343(16) 0.1746(3) 0.111(7) Uani 0.66 1 d PGU . .
H4B H 0.5908 1.0575 0.1550 0.133 Uiso 0.66 1 calc PR . .
C5B C 0.5706(7) 1.0974(13) 0.1969(5) 0.129(8) Uani 0.66 1 d PGU . .
H5B H 0.5657 1.1638 0.1924 0.155 Uiso 0.66 1 calc PR . .
C6B C 0.5629(6) 1.0633(18) 0.2256(4) 0.133(7) Uani 0.66 1 d PGU . .
H6B H 0.5527 1.1065 0.2407 0.159 Uiso 0.66 1 calc PR . .
N1B N 0.5583(10) 0.949(2) 0.2636(4) 0.155(9) Uani 0.66 1 d PDU . .
O1B O 0.5507(14) 0.868(3) 0.2701(7) 0.230(14) Uani 0.66 1 d PDU . .
O2B O 0.5509(11) 1.011(2) 0.2823(5) 0.192(11) Uani 0.66 1 d PDU . .
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'
I I -0.4742 1.8119 '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 N11 104.1(3) . 3_655
N1 Zn1 I1 110.2(2) . .
N11 Zn1 I1 109.2(2) 3_655 .
N1 Zn1 I2 106.9(2) . .
N11 Zn1 I2 107.5(2) 3_655 .
I1 Zn1 I2 117.94(5) . .
N5 Zn2 N7 103.7(3) . .
N5 Zn2 I3 106.9(2) . .
N7 Zn2 I3 107.3(2) . .
N5 Zn2 I4 107.3(2) . .
N7 Zn2 I4 107.9(2) . .
I3 Zn2 I4 122.22(6) . .
N6 Zn3 N12 100.0(3) 4_465 .
N6 Zn3 I6 108.4(2) 4_465 .
N12 Zn3 I6 105.7(2) . .
N6 Zn3 I5 108.3(2) 4_465 .
N12 Zn3 I5 105.0(2) . .
I6 Zn3 I5 126.24(6) . .
N1 C1 C2 122.3(8) . .
C3 C2 C1 118.9(9) . .
C4 C3 C2 117.6(8) . .
C4 C3 C6 121.2(8) . .
C2 C3 C6 121.1(8) . .
C5 C4 C3 121.2(9) . .
N1 C5 C4 121.6(9) . .
N2 C6 N4 125.2(8) . .
N2 C6 C3 118.2(7) . .
N4 C6 C3 116.6(7) . .
N3 C7 N2 125.8(8) . .
N3 C7 C11 117.1(8) . .
N2 C7 C11 117.1(7) . .
N3 C8 N4 126.3(8) . .
N3 C8 C16 117.6(8) . .
N4 C8 C16 116.1(8) . .
N5 C9 C10 122.7(9) . .
C11 C10 C9 119.1(9) . .
C12 C11 C10 118.9(9) . .
C12 C11 C7 119.9(8) . .
C10 C11 C7 121.1(8) . .
C11 C12 C13 118.9(9) . .
N5 C13 C12 122.6(8) . .
N6 C14 C15 121.6(9) . .
C14 C15 C16 120.4(9) . .
C17 C16 C15 117.6(9) . .
C17 C16 C8 122.1(8) . .
C15 C16 C8 120.3(8) . .
C16 C17 C18 120.0(8) . .
N6 C18 C17 122.2(9) . .
N7 C19 C20 123.4(9) . .
C21 C20 C19 118.4(9) . .
C20 C21 C22 119.7(9) . .
C20 C21 C24 121.1(8) . .
C22 C21 C24 119.2(8) . .
C23 C22 C21 118.1(9) . .
N7 C23 C22 124.0(9) . .
N8 C24 N10 126.5(8) . .
N8 C24 C21 116.8(8) . .
N10 C24 C21 116.7(7) . .
N9 C25 N8 125.2(7) . .
N9 C25 C29 116.4(7) . .
N8 C25 C29 118.3(7) . .
N10 C26 N9 124.5(7) . .
N10 C26 C34 118.7(7) . .
N9 C26 C34 116.8(7) . .
N11 C27 C28 121.9(9) . .
C27 C28 C29 119.2(9) . .
C30 C29 C28 117.8(7) . .
C30 C29 C25 120.0(7) . .
C28 C29 C25 122.1(8) . .
C31 C30 C29 119.5(8) . .
N11 C31 C30 121.6(8) . .
N12 C32 C33 123.1(8) . .
C32 C33 C34 119.0(8) . .
C35 C34 C33 118.7(8) . .
C35 C34 C26 119.5(7) . .
C33 C34 C26 121.7(8) . .
C34 C35 C36 118.3(8) . .
N12 C36 C35 123.2(9) . .
C1 N1 C5 118.2(8) . .
C1 N1 Zn1 122.8(6) . .
C5 N1 Zn1 118.9(6) . .
C6 N2 C7 114.0(7) . .
C7 N3 C8 114.3(7) . .
C8 N4 C6 114.4(7) . .
C13 N5 C9 117.8(8) . .
C13 N5 Zn2 121.9(6) . .
C9 N5 Zn2 120.2(6) . .
C18 N6 C14 117.7(8) . .
C18 N6 Zn3 122.5(6) . 4_565
C14 N6 Zn3 119.7(6) . 4_565
C23 N7 C19 116.3(8) . .
C23 N7 Zn2 121.1(6) . .
C19 N7 Zn2 122.5(7) . .
C24 N8 C25 113.8(7) . .
C25 N9 C26 115.5(7) . .
C24 N10 C26 114.5(7) . .
C27 N11 C31 119.8(7) . .
C27 N11 Zn1 119.0(6) . 3_645
C31 N11 Zn1 120.6(6) . 3_645
C32 N12 C36 117.6(8) . .
C32 N12 Zn3 122.8(6) . .
C36 N12 Zn3 119.1(6) . .
C106 C101 C102 119.7(11) . .
C106 C101 C118 118.4(10) . .
C102 C101 C118 121.8(13) . .
C103 C102 C101 121.5(11) . .
C103 C102 N101 119.0(14) . .
C101 C102 N101 118.8(14) . .
C102 C103 C104 119.1(12) . .
C105 C104 C103 119.0(13) . .
C104 C105 C106 122.2(13) . .
C101 C106 C105 118.2(11) . .
C101 C106 C107 121.4(11) . .
C105 C106 C107 120.3(14) . .
C112 C107 C108 118.5(11) . .
C112 C107 C106 118.5(11) . .
C108 C107 C106 122.8(14) . .
C109 C108 C107 121.5(13) . .
C108 C109 C110 119.1(12) . .
C111 C110 C109 119.0(12) . .
C110 C111 C112 122.0(13) . .
C107 C112 C111 119.8(12) . .
C107 C112 C113 120.3(11) . .
C111 C112 C113 119.9(15) . .
C118 C113 C114 120.4(12) . .
C118 C113 C112 121.1(11) . .
C114 C113 C112 117.8(14) . .
C115 C114 C113 121.2(13) . .
C114 C115 C116 118.7(13) . .
C117 C116 C115 120.3(13) . .
C116 C117 C118 119.5(13) . .
C113 C118 C117 119.4(12) . .
C113 C118 C101 119.9(11) . .
C117 C118 C101 120.6(14) . .
C121 N101 C102 123(3) . .
N101 C121 C122 136(4) . .
C306 C301 C302 119.5(12) . .
C306 C301 C318 120.8(12) . .
C302 C301 C318 119.7(15) . .
C303 C302 C301 119.9(12) . .
C303 C302 N301 121.4(15) . .
C301 C302 N301 118.6(15) . .
C302 C303 C304 120.3(13) . .
C305 C304 C303 119.9(13) . .
C304 C305 C306 119.1(13) . .
C301 C306 C305 121.2(12) . .
C301 C306 C307 120.4(12) . .
C305 C306 C307 118.4(15) . .
C312 C307 C308 120.3(12) . .
C312 C307 C306 119.3(12) . .
C308 C307 C306 119.8(16) . .
C309 C308 C307 120.5(14) . .
C308 C309 C310 119.5(13) . .
C311 C310 C309 119.3(14) . .
C310 C311 C312 121.4(14) . .
C307 C312 C311 118.6(12) . .
C307 C312 C313 119.8(12) . .
C311 C312 C313 121.7(16) . .
C318 C313 C314 119.8(12) . .
C318 C313 C312 120.6(12) . .
C314 C313 C312 119.1(16) . .
C315 C314 C313 122.2(14) . .
C314 C315 C316 118.9(13) . .
C317 C316 C315 118.5(13) . .
C316 C317 C318 122.7(13) . .
C313 C318 C317 117.8(12) . .
C313 C318 C301 117.8(12) . .
C317 C318 C301 124.2(16) . .
C321 N301 C302 122(2) . .
N301 C321 C322 120(4) . .
C2A C1A C6A 120.0 . .
C2A C1A N1A 114(2) . .
C6A C1A N1A 126(2) . .
C3A C2A C1A 120.0 . .
C2A C3A C4A 120.0 . .
C5A C4A C3A 120.0 . .
C4A C5A C6A 120.0 . .
C5A C6A C1A 120.0 . .
O2A N1A O1A 123(4) . .
O2A N1A C1A 106(3) . .
O1A N1A C1A 129(3) . .
C2B C1B C6B 120.0 . .
C2B C1B N1B 131(2) . .
C6B C1B N1B 109(2) . .
C3B C2B C1B 120.0 . .
C2B C3B C4B 120.0 . .
C5B C4B C3B 120.0 . .
C4B C5B C6B 120.0 . .
C5B C6B C1B 120.0 . .
O1B N1B O2B 118(3) . .
O1B N1B C1B 115(3) . .
O2B N1B C1B 126(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Zn1 2.5435(18) .
I2 Zn1 2.5500(16) .
I3 Zn2 2.5243(16) .
I4 Zn2 2.5508(16) .
I5 Zn3 2.5334(18) .
I6 Zn3 2.5304(16) .
Zn1 N1 2.036(7) .
Zn1 N11 2.058(7) 3_655
Zn2 N5 2.045(8) .
Zn2 N7 2.047(8) .
Zn3 N6 2.037(7) 4_465
Zn3 N12 2.054(7) .
C1 N1 1.326(12) .
C1 C2 1.399(13) .
C2 C3 1.367(13) .
C3 C4 1.367(12) .
C3 C6 1.471(12) .
C4 C5 1.360(13) .
C5 N1 1.338(11) .
C6 N2 1.326(10) .
C6 N4 1.343(11) .
C7 N3 1.317(11) .
C7 N2 1.362(11) .
C7 C11 1.479(12) .
C8 N3 1.328(11) .
C8 N4 1.330(11) .
C8 C16 1.477(12) .
C9 N5 1.338(12) .
C9 C10 1.380(13) .
C10 C11 1.379(13) .
C11 C12 1.370(13) .
C12 C13 1.392(13) .
C13 N5 1.337(12) .
C14 N6 1.356(12) .
C14 C15 1.369(14) .
C15 C16 1.374(13) .
C16 C17 1.351(13) .
C17 C18 1.399(13) .
C18 N6 1.315(12) .
C19 N7 1.343(12) .
C19 C20 1.382(14) .
C20 C21 1.346(12) .
C21 C22 1.382(12) .
C21 C24 1.511(12) .
C22 C23 1.365(13) .
C23 N7 1.328(12) .
C24 N8 1.320(10) .
C24 N10 1.322(11) .
C25 N9 1.303(10) .
C25 N8 1.345(11) .
C25 C29 1.463(11) .
C26 N10 1.323(11) .
C26 N9 1.342(10) .
C26 C34 1.485(11) .
C27 N11 1.314(12) .
C27 C28 1.386(13) .
C28 C29 1.389(12) .
C29 C30 1.386(12) .
C30 C31 1.372(11) .
C31 N11 1.338(11) .
C32 N12 1.313(12) .
C32 C33 1.379(12) .
C33 C34 1.383(11) .
C34 C35 1.374(12) .
C35 C36 1.376(13) .
C36 N12 1.350(11) .
N6 Zn3 2.037(7) 4_565
N11 Zn1 2.058(7) 3_645
C101 C106 1.395(14) .
C101 C102 1.396(14) .
C101 C118 1.431(14) .
C102 C103 1.385(15) .
C102 N101 1.451(14) .
C103 C104 1.408(15) .
C104 C105 1.379(16) .
C105 C106 1.405(15) .
C106 C107 1.432(14) .
C107 C112 1.384(14) .
C107 C108 1.413(15) .
C108 C109 1.393(15) .
C109 C110 1.399(16) .
C110 C111 1.384(16) .
C111 C112 1.390(15) .
C112 C113 1.419(14) .
C113 C118 1.371(14) .
C113 C114 1.383(15) .
C114 C115 1.379(15) .
C115 C116 1.411(16) .
C116 C117 1.383(16) .
C117 C118 1.418(15) .
N101 C121 1.21(4) .
C122 C121 1.46(4) .
C301 C306 1.368(14) .
C301 C302 1.403(15) .
C301 C318 1.439(14) .
C302 C303 1.387(15) .
C302 N301 1.412(15) .
C303 C304 1.397(16) .
C304 C305 1.389(16) .
C305 C306 1.408(15) .
C306 C307 1.415(15) .
C307 C312 1.385(14) .
C307 C308 1.402(15) .
C308 C309 1.389(16) .
C309 C310 1.403(16) .
C310 C311 1.386(16) .
C311 C312 1.406(16) .
C312 C313 1.425(14) .
C313 C318 1.387(14) .
C313 C314 1.392(15) .
C314 C315 1.381(16) .
C315 C316 1.413(16) .
C316 C317 1.380(16) .
C317 C318 1.412(15) .
N301 C321 1.271(19) .
C321 C322 1.548(19) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C1A N1A 1.40(3) .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C5A C6A 1.3900 .
N1A O2A 1.199(18) .
N1A O1A 1.214(17) .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C1B N1B 1.475(17) .
C2B C3B 1.3900 .
C3B C4B 1.3900 .
C4B C5B 1.3900 .
C5B C6B 1.3900 .
N1B O1B 1.186(18) .
N1B O2B 1.217(18) .
