#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:30:34 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178873 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/02/4110295.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_4110295
loop_
_publ_author_name
'Masaki Kawano'
'Takehide Kawamichi'
'Tsuyoshi Haneda'
'Takahiro Kojima'
'Makoto Fujita'
_publ_contact_author             'Masaki Kawano'
_publ_contact_author_email       mkawano@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 The Modular Synthesis of Functional Porous Coordination Networks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15418
_journal_page_last               15419
_journal_paper_doi               10.1021/ja0752540
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C79.19 H90.83 I6 N12 O3.22 Zn3'
_chemical_formula_weight         2219.87
_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                   27.590(6)
_cell_length_b                   13.673(3)
_cell_length_c                   45.606(9)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    82(2)
_cell_measurement_theta_max      26.106
_cell_measurement_theta_min      2.277
_cell_volume                     17204(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      82(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            196385
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.3122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             8670
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.309
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1256
_refine_ls_number_reflns         21929
_refine_ls_number_restraints     1504
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+47.8209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                14779
_reflns_number_total             21929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0752540-file002_8.cif
_cod_data_source_block           GE3_4c
_cod_database_code               4110295
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
Zn1 Zn 0.74391(2) 0.65104(4) 0.312439(10) 0.02759(11) Uani 1 1 d . . .
Zn2 Zn 0.943396(18) 0.34246(4) 0.073500(11) 0.02659(11) Uani 1 1 d . . .
Zn3 Zn 0.469535(18) 0.35303(4) 0.086121(12) 0.02923(12) Uani 1 1 d . . .
I1 I 0.698853(14) 0.81409(2) 0.309056(8) 0.04451(9) Uani 1 1 d . . .
I2 I 0.834226(13) 0.65603(3) 0.323465(7) 0.04235(9) Uani 1 1 d . . .
I3 I 1.011931(11) 0.42587(3) 0.100635(7) 0.04391(9) Uani 1 1 d . . .
I4 I 0.936076(14) 0.16064(2) 0.062561(9) 0.04804(10) Uani 1 1 d . . .
I5 I 0.488477(13) 0.27801(3) 0.036319(8) 0.04573(10) Uani 1 1 d . . .
I6 I 0.418335(13) 0.26831(3) 0.124387(10) 0.05375(11) Uani 1 1 d . . .
C1 C 0.59323(17) 0.6253(3) 0.51286(9) 0.0306(10) Uani 1 1 d . . .
H1A H 0.6015 0.6925 0.5145 0.037 Uiso 1 1 calc R . .
C2 C 0.60691(18) 0.5748(3) 0.48785(10) 0.0315(10) Uani 1 1 d . . .
H2A H 0.6243 0.6069 0.4727 0.038 Uiso 1 1 calc R . .
C3 C 0.55644(18) 0.4895(3) 0.53194(10) 0.0332(10) Uani 1 1 d . . .
H3A H 0.5385 0.4594 0.5473 0.040 Uiso 1 1 calc R . .
C4 C 0.56855(17) 0.4347(3) 0.50762(10) 0.0328(10) Uani 1 1 d . . .
H4A H 0.5588 0.3682 0.5062 0.039 Uiso 1 1 calc R . .
C5 C 0.59493(15) 0.4772(3) 0.48537(8) 0.0227(9) Uani 1 1 d . . .
C6 C 0.60890(15) 0.4207(3) 0.45889(9) 0.0231(9) Uani 1 1 d . . .
C7 C 0.55418(16) 0.0349(3) 0.44706(10) 0.0289(10) Uani 1 1 d . . .
H7A H 0.5384 0.0013 0.4626 0.035 Uiso 1 1 calc R . .
C8 C 0.57058(16) 0.1288(3) 0.45192(10) 0.0292(10) Uani 1 1 d . . .
H8A H 0.5657 0.1596 0.4704 0.035 Uiso 1 1 calc R . .
C9 C 0.58326(18) 0.0365(3) 0.39988(10) 0.0346(11) Uani 1 1 d . . .
H9A H 0.5880 0.0042 0.3817 0.041 Uiso 1 1 calc R . .
C10 C 0.60096(19) 0.1303(3) 0.40319(10) 0.0340(11) Uani 1 1 d . . .
H10A H 0.6175 0.1616 0.3875 0.041 Uiso 1 1 calc R . .
C11 C 0.59427(15) 0.1776(3) 0.42948(9) 0.0235(9) Uani 1 1 d . . .
C12 C 0.60944(15) 0.2814(3) 0.43310(9) 0.0238(9) Uani 1 1 d . . .
C13 C 0.70030(19) 0.4754(3) 0.34147(10) 0.0372(12) Uani 1 1 d . . .
H13A H 0.7101 0.4419 0.3242 0.045 Uiso 1 1 calc R . .
C14 C 0.67836(19) 0.4227(3) 0.36380(10) 0.0367(11) Uani 1 1 d . . .
H14A H 0.6732 0.3543 0.3617 0.044 Uiso 1 1 calc R . .
C15 C 0.69296(18) 0.6176(3) 0.36739(9) 0.0314(10) Uani 1 1 d . . .
H15A H 0.6973 0.6865 0.3686 0.038 Uiso 1 1 calc R . .
C16 C 0.67128(18) 0.5695(3) 0.39063(10) 0.0320(10) Uani 1 1 d . . .
H16A H 0.6614 0.6048 0.4076 0.038 Uiso 1 1 calc R . .
C17 C 0.66416(15) 0.4702(3) 0.38896(9) 0.0222(8) Uani 1 1 d . . .
C18 C 0.64161(14) 0.4176(3) 0.41362(9) 0.0214(8) Uani 1 1 d . . .
C21 C 0.68907(17) 0.5764(4) 0.26128(10) 0.0325(10) Uani 1 1 d . . .
H21A H 0.6623 0.6035 0.2716 0.039 Uiso 1 1 calc R . .
C22 C 0.68149(16) 0.5394(3) 0.23349(10) 0.0295(10) Uani 1 1 d . . .
H22A H 0.6500 0.5397 0.2251 0.035 Uiso 1 1 calc R . .
C23 C 0.76972(16) 0.5360(3) 0.25983(9) 0.0246(9) Uani 1 1 d . . .
H23A H 0.8004 0.5326 0.2692 0.030 Uiso 1 1 calc R . .
C24 C 0.76513(16) 0.5001(3) 0.23178(9) 0.0236(9) Uani 1 1 d . . .
H24A H 0.7925 0.4741 0.2218 0.028 Uiso 1 1 calc R . .
C25 C 0.72033(15) 0.5021(3) 0.21817(9) 0.0216(8) Uani 1 1 d . . .
C26 C 0.71578(15) 0.4691(3) 0.18761(9) 0.0199(8) Uani 1 1 d . . .
C27 C 0.88276(15) 0.4072(3) 0.12436(9) 0.0223(8) Uani 1 1 d . . .
H27A H 0.9135 0.4154 0.1334 0.027 Uiso 1 1 calc R . .
C28 C 0.84175(14) 0.4242(3) 0.14062(9) 0.0215(8) Uani 1 1 d . . .
H28A H 0.8443 0.4432 0.1606 0.026 Uiso 1 1 calc R . .
C29 C 0.83723(15) 0.3698(3) 0.08369(9) 0.0247(9) Uani 1 1 d . . .
H29A H 0.8356 0.3504 0.0637 0.030 Uiso 1 1 calc R . .
C30 C 0.79473(15) 0.3866(3) 0.09846(9) 0.0227(8) Uani 1 1 d . . .
H30A H 0.7644 0.3799 0.0888 0.027 Uiso 1 1 calc R . .
C31 C 0.79675(14) 0.4135(3) 0.12776(8) 0.0185(8) Uani 1 1 d . . .
C32 C 0.75175(15) 0.4299(3) 0.14482(8) 0.0198(8) Uani 1 1 d . . .
C33 C 0.57504(16) 0.3921(3) 0.09125(10) 0.0302(10) Uani 1 1 d . . .
H33A H 0.5734 0.3857 0.0705 0.036 Uiso 1 1 calc R . .
C34 C 0.61954(16) 0.4073(4) 0.10397(9) 0.0304(10) Uani 1 1 d . . .
H34A H 0.6478 0.4110 0.0921 0.036 Uiso 1 1 calc R . .
C35 C 0.53727(18) 0.3965(4) 0.13556(11) 0.0404(12) Uani 1 1 d . . .
H35A H 0.5084 0.3930 0.1469 0.048 Uiso 1 1 calc R . .
C36 C 0.58077(17) 0.4121(4) 0.14988(11) 0.0386(12) Uani 1 1 d . . .
H36A H 0.5815 0.4191 0.1706 0.046 Uiso 1 1 calc R . .
C37 C 0.62299(14) 0.4174(3) 0.13394(9) 0.0209(8) Uani 1 1 d . . .
C38 C 0.67047(15) 0.4307(3) 0.14803(9) 0.0201(8) Uani 1 1 d . . .
N1 N 0.56899(13) 0.5832(3) 0.53472(7) 0.0246(8) Uani 1 1 d . . .
N2 N 0.55970(12) -0.0108(3) 0.42128(8) 0.0253(8) Uani 1 1 d . . .
N3 N 0.70803(14) 0.5711(3) 0.34340(8) 0.0277(8) Uani 1 1 d . . .
N4 N 0.59720(13) 0.3266(2) 0.45802(7) 0.0240(8) Uani 1 1 d . . .
N5 N 0.63221(13) 0.3226(2) 0.41043(7) 0.0234(7) Uani 1 1 d . . .
N6 N 0.63135(13) 0.4703(2) 0.43762(7) 0.0243(7) Uani 1 1 d . . .
N21 N 0.73237(14) 0.5757(3) 0.27429(7) 0.0266(8) Uani 1 1 d . . .
N22 N 0.88098(12) 0.3795(2) 0.09624(7) 0.0220(7) Uani 1 1 d . . .
N23 N 0.53420(13) 0.3860(3) 0.10656(8) 0.0256(8) Uani 1 1 d . . .
N24 N 0.75720(12) 0.4556(2) 0.17284(7) 0.0188(7) Uani 1 1 d . . .
N25 N 0.70956(12) 0.4166(2) 0.13139(7) 0.0195(7) Uani 1 1 d . . .
N26 N 0.67129(12) 0.4566(2) 0.17638(7) 0.0200(7) Uani 1 1 d . . .
C101 C 0.7635(5) 0.712(3) 0.1757(4) 0.044(3) Uani 0.479(8) 1 d PDU A 1
C102 C 0.7349(4) 0.7466(16) 0.1990(3) 0.042(3) Uani 0.479(8) 1 d PDU A 1
C103 C 0.7546(5) 0.760(2) 0.2263(3) 0.044(3) Uani 0.479(8) 1 d PDU A 1
H10B H 0.7341 0.7772 0.2423 0.053 Uiso 0.479(8) 1 calc PR A 1
C104 C 0.8044(5) 0.7501(18) 0.2309(3) 0.048(4) Uani 0.479(8) 1 d PDU A 1
H10C H 0.8181 0.7634 0.2495 0.057 Uiso 0.479(8) 1 calc PR A 1
C105 C 0.8336(5) 0.720(2) 0.2076(3) 0.050(3) Uani 0.479(8) 1 d PDU A 1
H10D H 0.8676 0.7134 0.2104 0.059 Uiso 0.479(8) 1 calc PR A 1
C106 C 0.8130(5) 0.700(4) 0.1801(4) 0.042(4) Uani 0.479(8) 1 d PDU A 1
C107 C 0.8437(5) 0.677(4) 0.1563(4) 0.048(4) Uani 0.479(8) 1 d PDU A 1
C108 C 0.8939(5) 0.666(3) 0.1605(3) 0.065(5) Uani 0.479(8) 1 d PDU A 1
H10E H 0.9070 0.6677 0.1797 0.078 Uiso 0.479(8) 1 calc PR A 1
C109 C 0.9241(5) 0.652(3) 0.1367(4) 0.067(5) Uani 0.479(8) 1 d PDU A 1
H10F H 0.9579 0.6441 0.1396 0.081 Uiso 0.479(8) 1 calc PR A 1
C110 C 0.9050(6) 0.648(3) 0.1084(4) 0.067(6) Uani 0.479(8) 1 d PDU A 1
H11A H 0.9261 0.6431 0.0919 0.081 Uiso 0.479(8) 1 calc PR A 1
C111 C 0.8553(6) 0.652(3) 0.1043(3) 0.055(5) Uani 0.479(8) 1 d PDU A 1
H11B H 0.8420 0.6469 0.0851 0.065 Uiso 0.479(8) 1 calc PR A 1
C112 C 0.8244(5) 0.665(2) 0.1285(3) 0.043(3) Uani 0.479(8) 1 d PDU A 1
C113 C 0.7738(5) 0.667(3) 0.1246(3) 0.045(4) Uani 0.479(8) 1 d PDU A 1
C114 C 0.7557(6) 0.643(3) 0.0970(3) 0.048(4) Uani 0.479(8) 1 d PDU A 1
H11C H 0.7773 0.6323 0.0811 0.057 Uiso 0.479(8) 1 calc PR A 1
C115 C 0.7057(6) 0.634(3) 0.0929(3) 0.060(5) Uani 0.479(8) 1 d PDU A 1
H11D H 0.6932 0.6155 0.0742 0.072 Uiso 0.479(8) 1 calc PR A 1
C116 C 0.6743(5) 0.651(3) 0.1164(4) 0.054(4) Uani 0.479(8) 1 d PDU A 1
H11E H 0.6403 0.6500 0.1134 0.065 Uiso 0.479(8) 1 calc PR A 1
C117 C 0.6927(5) 0.670(3) 0.1437(4) 0.049(4) Uani 0.479(8) 1 d PDU A 1
H11F H 0.6712 0.6772 0.1598 0.059 Uiso 0.479(8) 1 calc PR A 1
C118 C 0.7429(4) 0.679(2) 0.1484(3) 0.046(4) Uani 0.479(8) 1 d PDU A 1
O101 O 0.6851(3) 0.7570(6) 0.19709(17) 0.047(2) Uani 0.479(8) 1 d PDU A 1
H10G H 0.6742 0.7765 0.2133 0.070 Uiso 0.479(8) 1 calc PR A 1
C121 C 0.7411(5) 0.687(2) 0.1497(3) 0.046(3) Uani 0.521(8) 1 d PDU A 2
C122 C 0.6904(6) 0.684(3) 0.1481(4) 0.064(5) Uani 0.521(8) 1 d PDU A 2
C123 C 0.6657(6) 0.658(3) 0.1242(4) 0.064(4) Uani 0.521(8) 1 d PDU A 2
H12A H 0.6313 0.6541 0.1245 0.077 Uiso 0.521(8) 1 calc PR A 2
C124 C 0.6918(6) 0.635(2) 0.0983(4) 0.055(4) Uani 0.521(8) 1 d PDU A 2
H12B H 0.6747 0.6184 0.0809 0.067 Uiso 0.521(8) 1 calc PR A 2
C125 C 0.7431(6) 0.637(3) 0.0983(4) 0.044(3) Uani 0.521(8) 1 d PDU A 2
H12C H 0.7607 0.6230 0.0809 0.053 Uiso 0.521(8) 1 calc PR A 2
C126 C 0.7674(5) 0.660(2) 0.1244(3) 0.034(3) Uani 0.521(8) 1 d PDU A 2
C127 C 0.8207(5) 0.662(3) 0.1241(4) 0.041(3) Uani 0.521(8) 1 d PDU A 2
C128 C 0.8467(6) 0.644(3) 0.0978(4) 0.046(4) Uani 0.521(8) 1 d PDU A 2
H12D H 0.8299 0.6330 0.0799 0.055 Uiso 0.521(8) 1 calc PR A 2
C129 C 0.8965(6) 0.642(2) 0.0986(4) 0.059(4) Uani 0.521(8) 1 d PDU A 2
H12E H 0.9139 0.6349 0.0807 0.071 Uiso 0.521(8) 1 calc PR A 2
C130 C 0.9224(6) 0.6496(19) 0.1251(4) 0.057(4) Uani 0.521(8) 1 d PDU A 2
H13B H 0.9567 0.6425 0.1255 0.068 Uiso 0.521(8) 1 calc PR A 2
C131 C 0.8965(6) 0.668(3) 0.1506(4) 0.053(4) Uani 0.521(8) 1 d PDU A 2
H13C H 0.9136 0.6768 0.1685 0.064 Uiso 0.521(8) 1 calc PR A 2
C132 C 0.8452(6) 0.674(4) 0.1506(4) 0.042(3) Uani 0.521(8) 1 d PDU A 2
C133 C 0.8186(6) 0.698(4) 0.1770(4) 0.047(3) Uani 0.521(8) 1 d PDU A 2
C134 C 0.8479(7) 0.713(3) 0.2028(4) 0.072(4) Uani 0.521(8) 1 d PDU A 2
H13D H 0.8819 0.7023 0.2022 0.087 Uiso 0.521(8) 1 calc PR A 2
C135 C 0.8249(7) 0.746(2) 0.2291(4) 0.078(5) Uani 0.521(8) 1 d PDU A 2
H13E H 0.8431 0.7586 0.2463 0.094 Uiso 0.521(8) 1 calc PR A 2
C136 C 0.7742(7) 0.757(2) 0.2284(4) 0.074(5) Uani 0.521(8) 1 d PDU A 2
H13F H 0.7586 0.7816 0.2455 0.088 Uiso 0.521(8) 1 calc PR A 2
C137 C 0.7469(7) 0.7358(15) 0.2050(4) 0.060(4) Uani 0.521(8) 1 d PDU A 2
H13G H 0.7127 0.7411 0.2064 0.073 Uiso 0.521(8) 1 calc PR A 2
C138 C 0.7682(6) 0.706(3) 0.1783(4) 0.051(4) Uani 0.521(8) 1 d PDU A 2
O121 O 0.6653(5) 0.7030(7) 0.1750(3) 0.114(5) Uani 0.521(8) 1 d PDU A 2
H12F H 0.6353 0.6983 0.1722 0.172 Uiso 0.521(8) 1 calc PR A 2
C201 C 0.7441(2) 0.3943(6) 0.01839(14) 0.077(2) Uani 1 1 d DU B 3
H20A H 0.7447 0.4033 -0.0031 0.092 Uiso 1 1 calc R B 3
H20B H 0.7752 0.4192 0.0263 0.092 Uiso 1 1 calc R B 3
C202 C 0.7024(2) 0.4541(5) 0.03136(14) 0.0670(17) Uani 1 1 d DU B 3
H20C H 0.7056 0.5233 0.0253 0.080 Uiso 1 1 calc R B 3
H20D H 0.7037 0.4512 0.0530 0.080 Uiso 1 1 calc R B 3
C203 C 0.6543(2) 0.4139(5) 0.02075(14) 0.0686(18) Uani 1 1 d DU B 3
H20E H 0.6276 0.4487 0.0308 0.082 Uiso 1 1 calc R B 3
H20F H 0.6511 0.4263 -0.0006 0.082 Uiso 1 1 calc R B 3
C204 C 0.6495(2) 0.3043(5) 0.02648(14) 0.0671(17) Uani 1 1 d DU B 3
H20G H 0.6472 0.2929 0.0479 0.081 Uiso 1 1 calc R B 3
H20H H 0.6193 0.2801 0.0173 0.081 Uiso 1 1 calc R B 3
C205 C 0.6921(3) 0.2474(6) 0.01441(15) 0.082(2) Uani 1 1 d DU B 3
H20I H 0.6892 0.1781 0.0204 0.098 Uiso 1 1 calc R B 3
H20J H 0.6914 0.2499 -0.0073 0.098 Uiso 1 1 calc R B 3
C206 C 0.7399(3) 0.2877(6) 0.02517(15) 0.076(2) Uani 1 1 d DU B 3
H20K H 0.7424 0.2777 0.0466 0.092 Uiso 1 1 calc R B 3
H20L H 0.7668 0.2518 0.0157 0.092 Uiso 1 1 calc R B 3
C211 C 0.8170(2) 0.4452(5) 0.44395(15) 0.0645(17) Uani 1 1 d U C 3
H21B H 0.8162 0.5112 0.4529 0.077 Uiso 1 1 calc R C 3
H21C H 0.8478 0.4390 0.4329 0.077 Uiso 1 1 calc R C 3
C212 C 0.7757(2) 0.4354(5) 0.42315(14) 0.0615(16) Uani 1 1 d U C 3
H21D H 0.7806 0.4803 0.4064 0.074 Uiso 1 1 calc R C 3
H21E H 0.7453 0.4545 0.4332 0.074 Uiso 1 1 calc R C 3
C213 C 0.7709(2) 0.3336(5) 0.41208(15) 0.0665(17) Uani 1 1 d U C 3
H21F H 0.7415 0.3287 0.3997 0.080 Uiso 1 1 calc R C 3
H21G H 0.7992 0.3180 0.3996 0.080 Uiso 1 1 calc R C 3
C214 C 0.7678(3) 0.2610(5) 0.43615(18) 0.080(2) Uani 1 1 d U C 3
H21H H 0.7380 0.2728 0.4477 0.095 Uiso 1 1 calc R C 3
H21I H 0.7659 0.1943 0.4278 0.095 Uiso 1 1 calc R C 3
C215 C 0.8105(3) 0.2684(6) 0.45542(16) 0.088(2) Uani 1 1 d U C 3
H21J H 0.8400 0.2516 0.4441 0.106 Uiso 1 1 calc R C 3
H21K H 0.8074 0.2206 0.4716 0.106 Uiso 1 1 calc R C 3
C216 C 0.8160(4) 0.3694(7) 0.46805(16) 0.100(3) Uani 1 1 d U C 3
H21L H 0.8464 0.3731 0.4795 0.120 Uiso 1 1 calc R C 3
H21M H 0.7886 0.3832 0.4815 0.120 Uiso 1 1 calc R C 3
C221 C 0.5211(9) 0.0977(18) 0.3250(5) 0.146(8) Uani 0.479(8) 1 d PDU A 4
H22B H 0.5547 0.0766 0.3294 0.175 Uiso 0.479(8) 1 calc PR A 4
H22C H 0.5018 0.0381 0.3211 0.175 Uiso 0.479(8) 1 calc PR A 4
C222 C 0.5221(9) 0.160(2) 0.2970(5) 0.164(8) Uani 0.479(8) 1 d PDU A 4
H22D H 0.5306 0.1187 0.2798 0.197 Uiso 0.479(8) 1 calc PR A 4
H22E H 0.5463 0.2128 0.2988 0.197 Uiso 0.479(8) 1 calc PR A 4
C223 C 0.4719(10) 0.202(2) 0.2935(5) 0.180(9) Uani 0.479(8) 1 d PDU A 4
H22F H 0.4722 0.2490 0.2771 0.215 Uiso 0.479(8) 1 calc PR A 4
H22G H 0.4494 0.1480 0.2881 0.215 Uiso 0.479(8) 1 calc PR A 4
C224 C 0.4523(12) 0.253(2) 0.3214(5) 0.169(9) Uani 0.479(8) 1 d PDU A 4
H22H H 0.4737 0.3092 0.3263 0.203 Uiso 0.479(8) 1 calc PR A 4
H22I H 0.4195 0.2796 0.3174 0.203 Uiso 0.479(8) 1 calc PR A 4
C225 C 0.4500(8) 0.1853(17) 0.3470(4) 0.128(7) Uani 0.479(8) 1 d PDU A 4
H22J H 0.4274 0.1308 0.3429 0.154 Uiso 0.479(8) 1 calc PR A 4
H22K H 0.4387 0.2204 0.3647 0.154 Uiso 0.479(8) 1 calc PR A 4
C226 C 0.5009(8) 0.1469(18) 0.3515(5) 0.130(7) Uani 0.479(8) 1 d PDU A 4
H22L H 0.5224 0.2020 0.3571 0.156 Uiso 0.479(8) 1 calc PR A 4
H22M H 0.5008 0.0998 0.3680 0.156 Uiso 0.479(8) 1 calc PR A 4
C301 C 0.5936(6) 0.8933(16) 0.2460(4) 0.295(11) Uani 1 1 d DU D 5
H30B H 0.5703 0.8448 0.2376 0.354 Uiso 1 1 calc R D 5
C302 C 0.5721(6) 0.9077(19) 0.2737(3) 0.372(15) Uani 1 1 d DU D 5
H30C H 0.5772 0.8494 0.2859 0.558 Uiso 1 1 calc R D 5
H30D H 0.5373 0.9191 0.2713 0.558 Uiso 1 1 calc R D 5
H30E H 0.5869 0.9645 0.2833 0.558 Uiso 1 1 calc R D 5
C303 C 0.5894(6) 0.9676(16) 0.2249(5) 0.387(16) Uani 1 1 d DU D 5
H30F H 0.6035 0.9453 0.2063 0.580 Uiso 1 1 calc R D 5
H30G H 0.6065 1.0261 0.2317 0.580 Uiso 1 1 calc R D 5
H30H H 0.5550 0.9832 0.2219 0.580 Uiso 1 1 calc R D 5
O301 O 0.6365(5) 0.8400(9) 0.2431(2) 0.262(7) Uani 1 1 d DU D 5
H30I H 0.6375 0.7962 0.2560 0.393 Uiso 1 1 calc R D 5
C311 C 0.4655(13) 0.171(3) 0.3326(9) 0.134(9) Uani 0.242(12) 1 d PDU E 6
H31A H 0.4562 0.1280 0.3493 0.161 Uiso 0.242(12) 1 calc PR E 6
C313 C 0.5122(14) 0.204(5) 0.3416(14) 0.166(18) Uani 0.242(12) 1 d PDU E 6
H31B H 0.5088 0.2461 0.3589 0.249 Uiso 0.242(12) 1 calc PR E 6
H31C H 0.5273 0.2412 0.3257 0.249 Uiso 0.242(12) 1 calc PR E 6
H31D H 0.5325 0.1475 0.3465 0.249 Uiso 0.242(12) 1 calc PR E 6
C312 C 0.4595(17) 0.106(3) 0.3082(11) 0.139(14) Uani 0.242(12) 1 d PDU E 6
H31E H 0.4254 0.0870 0.3067 0.209 Uiso 0.242(12) 1 calc PR E 6
H31F H 0.4797 0.0483 0.3110 0.209 Uiso 0.242(12) 1 calc PR E 6
H31G H 0.4693 0.1399 0.2901 0.209 Uiso 0.242(12) 1 calc PR E 6
O311 O 0.4263(10) 0.238(2) 0.3320(9) 0.124(11) Uani 0.242(12) 1 d PDU E 6
H31H H 0.4278 0.2749 0.3467 0.187 Uiso 0.242(12) 1 calc PR E 6
C321 C 0.4820(11) 0.145(3) 0.3144(13) 0.155(10) Uani 0.257(11) 1 d PDU F 7
H32A H 0.4886 0.1764 0.2949 0.187 Uiso 0.257(11) 1 calc PR F 7
C322 C 0.5146(15) 0.203(5) 0.3310(16) 0.172(16) Uani 0.257(11) 1 d PDU F 7
H32B H 0.5480 0.1862 0.3258 0.258 Uiso 0.257(11) 1 calc PR F 7
H32C H 0.5094 0.1910 0.3519 0.258 Uiso 0.257(11) 1 calc PR F 7
H32D H 0.5089 0.2726 0.3268 0.258 Uiso 0.257(11) 1 calc PR F 7
C323 C 0.4924(10) 0.048(2) 0.3059(8) 0.096(9) Uani 0.257(11) 1 d PDU F 7
H32E H 0.4702 0.0283 0.2902 0.144 Uiso 0.257(11) 1 calc PR F 7
H32F H 0.4883 0.0046 0.3228 0.144 Uiso 0.257(11) 1 calc PR F 7
H32G H 0.5259 0.0442 0.2988 0.144 Uiso 0.257(11) 1 calc PR F 7
O321 O 0.4310(10) 0.161(2) 0.3146(8) 0.139(10) Uani 0.257(11) 1 d PDU F 7
H32H H 0.4182 0.1322 0.3004 0.209 Uiso 0.257(11) 1 calc PR F 7
C231 C 0.5722(6) 0.5279(11) 0.3238(3) 0.088(4) Uani 0.596(7) 1 d PDU G 8
H23B H 0.5531 0.5335 0.3421 0.105 Uiso 0.596(7) 1 calc PR G 8
H23C H 0.6056 0.5485 0.3287 0.105 Uiso 0.596(7) 1 calc PR G 8
C232 C 0.5523(9) 0.6062(16) 0.3030(4) 0.169(7) Uani 0.596(7) 1 d PDU G 8
H23D H 0.5712 0.6673 0.3051 0.203 Uiso 0.596(7) 1 calc PR G 8
H23E H 0.5181 0.6206 0.3080 0.203 Uiso 0.596(7) 1 calc PR G 8
C233 C 0.5555(7) 0.5707(15) 0.2728(3) 0.154(7) Uani 0.596(7) 1 d PDU G 8
H23F H 0.5274 0.5975 0.2619 0.185 Uiso 0.596(7) 1 calc PR G 8
H23G H 0.5850 0.5993 0.2639 0.185 Uiso 0.596(7) 1 calc PR G 8
C234 C 0.5569(7) 0.4602(15) 0.2672(4) 0.156(7) Uani 0.596(7) 1 d PDU G 8
H23H H 0.5230 0.4363 0.2679 0.187 Uiso 0.596(7) 1 calc PR G 8
H23I H 0.5685 0.4503 0.2469 0.187 Uiso 0.596(7) 1 calc PR G 8
C235 C 0.5859(8) 0.3956(14) 0.2864(4) 0.152(7) Uani 0.596(7) 1 d PDU G 8
H23J H 0.6209 0.4046 0.2823 0.182 Uiso 0.596(7) 1 calc PR G 8
H23K H 0.5775 0.3263 0.2827 0.182 Uiso 0.596(7) 1 calc PR G 8
C236 C 0.5750(7) 0.4216(12) 0.3170(3) 0.130(6) Uani 0.596(7) 1 d PDU G 8
H23L H 0.6002 0.3922 0.3297 0.156 Uiso 0.596(7) 1 calc PR G 8
H23M H 0.5437 0.3913 0.3224 0.156 Uiso 0.596(7) 1 calc PR G 8
C331 C 0.5233(10) 0.585(2) 0.3117(8) 0.172(10) Uani 0.404(7) 1 d PDU G 9
H33B H 0.5156 0.5911 0.3330 0.206 Uiso 0.404(7) 1 calc PR G 9
C332 C 0.5116(14) 0.679(3) 0.3004(10) 0.247(17) Uani 0.404(7) 1 d PDU G 9
H33C H 0.5363 0.7259 0.3064 0.370 Uiso 0.404(7) 1 calc PR G 9
H33D H 0.4799 0.6992 0.3080 0.370 Uiso 0.404(7) 1 calc PR G 9
H33E H 0.5103 0.6757 0.2789 0.370 Uiso 0.404(7) 1 calc PR G 9
C333 C 0.4964(14) 0.502(3) 0.3030(10) 0.283(18) Uani 0.404(7) 1 d PDU G 9
H33F H 0.5181 0.4460 0.3011 0.425 Uiso 0.404(7) 1 calc PR G 9
H33G H 0.4808 0.5153 0.2841 0.425 Uiso 0.404(7) 1 calc PR G 9
H33H H 0.4716 0.4882 0.3178 0.425 Uiso 0.404(7) 1 calc PR G 9
O331 O 0.5722(11) 0.552(3) 0.3117(8) 0.232(14) Uani 0.404(7) 1 d PDU G 9
H33I H 0.5773 0.5183 0.2967 0.348 Uiso 0.404(7) 1 calc PR G 9
C341 C 0.5566(13) 0.343(2) 0.2334(9) 0.30(2) Uani 0.404(7) 1 d PDU G 10
H34B H 0.5794 0.3242 0.2173 0.360 Uiso 0.404(7) 1 calc PR G 10
C342 C 0.5759(17) 0.291(3) 0.2578(11) 0.34(2) Uani 0.404(7) 1 d PDU G 10
H34C H 0.6010 0.3308 0.2673 0.504 Uiso 0.404(7) 1 calc PR G 10
H34D H 0.5901 0.2292 0.2511 0.504 Uiso 0.404(7) 1 calc PR G 10
H34E H 0.5499 0.2775 0.2719 0.504 Uiso 0.404(7) 1 calc PR G 10
C343 C 0.5106(18) 0.317(3) 0.2215(11) 0.32(3) Uani 0.404(7) 1 d PDU G 10
H34F H 0.5087 0.2454 0.2192 0.487 Uiso 0.404(7) 1 calc PR G 10
H34G H 0.5065 0.3479 0.2023 0.487 Uiso 0.404(7) 1 calc PR G 10
H34H H 0.4848 0.3387 0.2347 0.487 Uiso 0.404(7) 1 calc PR G 10
O341 O 0.5584(9) 0.446(2) 0.2329(7) 0.266(15) Uani 0.404(7) 1 d PDU G 10
H34I H 0.5689 0.4672 0.2490 0.399 Uiso 0.404(7) 1 calc PR G 10
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
N3 Zn1 N21 104.05(14) . .
N3 Zn1 I2 110.65(11) . .
N21 Zn1 I2 109.52(11) . .
N3 Zn1 I1 105.84(10) . .
N21 Zn1 I1 108.17(11) . .
I2 Zn1 I1 117.70(2) . .
N1 Zn2 N22 99.82(13) 2_664 .
N1 Zn2 I3 108.67(10) 2_664 .
N22 Zn2 I3 105.42(10) . .
N1 Zn2 I4 107.42(10) 2_664 .
N22 Zn2 I4 105.71(10) . .
I3 Zn2 I4 126.55(2) . .
N2 Zn3 N23 102.44(14) 3_655 .
N2 Zn3 I6 108.01(10) 3_655 .
N23 Zn3 I6 105.77(10) . .
N2 Zn3 I5 107.38(10) 3_655 .
N23 Zn3 I5 108.28(10) . .
I6 Zn3 I5 123.10(3) . .
N1 C1 C2 122.6(4) . .
C1 C2 C5 119.0(4) . .
N1 C3 C4 122.4(4) . .
C5 C4 C3 119.4(4) . .
C4 C5 C2 118.3(4) . .
C4 C5 C6 121.2(4) . .
C2 C5 C6 120.5(4) . .
N4 C6 N6 125.7(4) . .
N4 C6 C5 117.7(4) . .
N6 C6 C5 116.6(4) . .
N2 C7 C8 122.5(4) . .
C7 C8 C11 118.9(4) . .
N2 C9 C10 122.8(4) . .
C11 C10 C9 119.0(4) . .
C10 C11 C8 118.8(4) . .
C10 C11 C12 120.5(4) . .
C8 C11 C12 120.6(4) . .
N5 C12 N4 125.6(4) . .
N5 C12 C11 116.7(4) . .
N4 C12 C11 117.6(4) . .
N3 C13 C14 122.2(4) . .
C17 C14 C13 119.4(4) . .
N3 C15 C16 122.5(4) . .
C17 C16 C15 119.3(4) . .
C14 C17 C16 118.2(4) . .
C14 C17 C18 121.7(4) . .
C16 C17 C18 120.1(4) . .
N5 C18 N6 124.9(4) . .
N5 C18 C17 118.4(4) . .
N6 C18 C17 116.7(4) . .
N21 C21 C22 122.8(4) . .
C25 C22 C21 118.9(4) . .
N21 C23 C24 122.1(4) . .
C23 C24 C25 119.5(4) . .
C22 C25 C24 118.3(4) . .
C22 C25 C26 121.9(4) . .
C24 C25 C26 119.7(4) . .
N24 C26 N26 124.9(4) . .
N24 C26 C25 116.5(4) . .
N26 C26 C25 118.6(4) . .
N22 C27 C28 122.4(4) . .
C27 C28 C31 119.6(4) . .
N22 C29 C30 122.9(4) . .
C29 C30 C31 118.9(4) . .
C28 C31 C30 118.2(4) . .
C28 C31 C32 120.9(4) . .
C30 C31 C32 120.8(4) . .
N25 C32 N24 125.2(4) . .
N25 C32 C31 118.1(3) . .
N24 C32 C31 116.6(3) . .
N23 C33 C34 123.1(4) . .
C33 C34 C37 119.7(4) . .
N23 C35 C36 122.7(4) . .
C37 C36 C35 119.6(4) . .
C36 C37 C34 117.5(4) . .
C36 C37 C38 122.0(4) . .
C34 C37 C38 120.5(4) . .
N25 C38 N26 125.0(4) . .
N25 C38 C37 117.0(4) . .
N26 C38 C37 118.0(4) . .
C3 N1 C1 118.3(4) . .
C3 N1 Zn2 120.7(3) . 2_665
C1 N1 Zn2 120.7(3) . 2_665
C9 N2 C7 118.0(4) . .
C9 N2 Zn3 120.5(3) . 3_645
C7 N2 Zn3 121.4(3) . 3_645
C13 N3 C15 118.3(4) . .
C13 N3 Zn1 124.0(3) . .
C15 N3 Zn1 117.6(3) . .
C6 N4 C12 114.3(4) . .
C18 N5 C12 114.7(4) . .
C6 N6 C18 114.7(4) . .
C21 N21 C23 118.3(4) . .
C21 N21 Zn1 120.9(3) . .
C23 N21 Zn1 120.2(3) . .
C27 N22 C29 118.0(3) . .
C27 N22 Zn2 121.2(3) . .
C29 N22 Zn2 120.6(3) . .
C33 N23 C35 117.4(4) . .
C33 N23 Zn3 120.7(3) . .
C35 N23 Zn3 121.8(3) . .
C32 N24 C26 114.9(3) . .
C32 N25 C38 115.3(3) . .
C26 N26 C38 114.7(3) . .
C106 C101 C102 118.9(6) . .
C106 C101 C118 118.4(8) . .
C102 C101 C118 122.4(8) . .
C103 C102 O101 115.8(9) . .
C103 C102 C101 120.7(7) . .
O101 C102 C101 123.0(9) . .
C102 C103 C104 120.7(7) . .
C103 C104 C105 119.1(6) . .
C104 C105 C106 120.1(7) . .
C101 C106 C105 120.3(6) . .
C101 C106 C107 120.4(6) . .
C105 C106 C107 119.1(8) . .
C112 C107 C108 119.5(6) . .
C112 C107 C106 119.9(6) . .
C108 C107 C106 120.6(8) . .
C109 C108 C107 120.0(7) . .
C108 C109 C110 120.4(7) . .
C111 C110 C109 119.7(7) . .
C110 C111 C112 119.9(7) . .
C107 C112 C113 119.5(6) . .
C107 C112 C111 120.0(7) . .
C113 C112 C111 120.4(8) . .
C118 C113 C114 120.8(6) . .
C118 C113 C112 121.0(7) . .
C114 C113 C112 117.4(9) . .
C113 C114 C115 119.8(7) . .
C116 C115 C114 119.4(7) . .
C117 C116 C115 120.0(7) . .
C116 C117 C118 121.3(7) . .
C113 C118 C117 118.5(6) . .
C113 C118 C101 117.8(8) . .
C117 C118 C101 123.2(9) . .
C122 C121 C126 117.5(11) . .
C122 C121 C138 122.6(12) . .
C126 C121 C138 119.4(10) . .
C123 C122 C121 124.0(13) . .
C123 C122 O121 120.0(14) . .
C121 C122 O121 115.7(14) . .
C122 C123 C124 118.8(13) . .
C123 C124 C125 120.2(12) . .
C124 C125 C126 118.8(12) . .
C121 C126 C125 120.6(11) . .
C121 C126 C127 121.1(10) . .
C125 C126 C127 118.3(11) . .
C132 C127 C128 120.6(11) . .
C132 C127 C126 118.6(10) . .
C128 C127 C126 120.6(11) . .
C129 C128 C127 119.1(12) . .
C128 C129 C130 121.9(13) . .
C131 C130 C129 118.2(12) . .
C130 C131 C132 121.6(12) . .
C127 C132 C131 118.5(11) . .
C127 C132 C133 120.2(10) . .
C131 C132 C133 121.2(12) . .
C138 C133 C134 121.0(12) . .
C138 C133 C132 123.7(10) . .
C134 C133 C132 115.3(12) . .
C135 C134 C133 118.8(13) . .
C136 C135 C134 117.3(13) . .
C137 C136 C135 123.4(15) . .
C136 C137 C138 121.2(14) . .
C133 C138 C137 118.0(12) . .
C133 C138 C121 116.2(11) . .
C137 C138 C121 125.6(13) . .
C206 C201 C202 112.4(6) . .
C201 C202 C203 110.0(6) . .
C204 C203 C202 112.1(5) . .
C205 C204 C203 112.1(6) . .
C206 C205 C204 111.8(6) . .
C201 C206 C205 110.9(6) . .
C212 C211 C216 112.7(6) . .
C211 C212 C213 111.6(6) . .
C214 C213 C212 112.3(6) . .
C215 C214 C213 110.4(6) . .
C214 C215 C216 111.8(6) . .
C215 C216 C211 110.7(6) . .
C222 C221 C226 115.7(18) . .
C221 C222 C223 106.4(17) . .
C224 C223 C222 113.9(18) . .
C225 C224 C223 111.8(18) . .
C224 C225 C226 106.4(17) . .
C221 C226 C225 113.1(16) . .
O301 C301 C302 121.0(11) . .
O301 C301 C303 112.5(10) . .
C302 C301 C303 118.6(14) . .
O311 C311 C313 119(3) . .
O311 C311 C312 107(2) . .
C313 C311 C312 122(3) . .
C323 C321 C322 123(3) . .
C323 C321 O321 110(2) . .
C322 C321 O321 122(3) . .
C232 C231 C236 125.0(13) . .
C231 C232 C233 109.3(13) . .
C234 C233 C232 118.9(15) . .
C235 C234 C233 120.4(16) . .
C234 C235 C236 107.8(14) . .
C235 C236 C231 116.3(14) . .
O331 C331 C333 104(2) . .
O331 C331 C332 120(3) . .
C333 C331 C332 120(2) . .
C342 C341 O341 120(3) . .
C342 C341 C343 121(3) . .
O341 C341 C343 106(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.042(4) .
Zn1 N21 2.047(3) .
Zn1 I2 2.5430(8) .
Zn1 I1 2.5572(7) .
Zn2 N1 2.068(3) 2_664
Zn2 N22 2.073(3) .
Zn2 I3 2.5313(7) .
Zn2 I4 2.5437(8) .
Zn3 N2 2.057(4) 3_655
Zn3 N23 2.063(4) .
Zn3 I6 2.5265(7) .
Zn3 I5 2.5464(8) .
C1 N1 1.331(5) .
C1 C2 1.386(6) .
C2 C5 1.379(6) .
C3 N1 1.333(6) .
C3 C4 1.380(6) .
C4 C5 1.377(6) .
C5 C6 1.484(6) .
C6 N4 1.327(5) .
C6 N6 1.336(5) .
C7 N2 1.340(6) .
C7 C8 1.380(6) .
C8 C11 1.386(6) .
C9 N2 1.339(6) .
C9 C10 1.380(6) .
C10 C11 1.375(6) .
C11 C12 1.489(6) .
C12 N5 1.335(5) .
C12 N4 1.337(5) .
C13 N3 1.329(6) .
C13 C14 1.386(6) .
C14 C17 1.376(6) .
C15 N3 1.332(5) .
C15 C16 1.383(6) .
C16 C17 1.374(6) .
C17 C18 1.473(6) .
C18 N5 1.332(5) .
C18 N6 1.341(5) .
C21 N21 1.334(6) .
C21 C22 1.381(6) .
C22 C25 1.378(6) .
C23 N21 1.338(5) .
C23 C24 1.377(6) .
C24 C25 1.383(6) .
C25 C26 1.470(6) .
C26 N24 1.339(5) .
C26 N26 1.341(5) .
C27 N22 1.338(5) .
C27 C28 1.373(6) .
C28 C31 1.381(5) .
C29 N22 1.342(5) .
C29 C30 1.372(6) .
C30 C31 1.387(5) .
C31 C32 1.482(5) .
C32 N25 1.328(5) .
C32 N24 1.334(5) .
C33 N23 1.328(6) .
C33 C34 1.374(6) .
C34 C37 1.377(6) .
C35 N23 1.333(6) .
C35 C36 1.383(7) .
C36 C37 1.375(6) .
C37 C38 1.471(6) .
C38 N25 1.333(5) .
C38 N26 1.341(5) .
N1 Zn2 2.068(3) 2_665
N2 Zn3 2.057(4) 3_645
C101 C106 1.387(7) .
C101 C102 1.406(7) .
C101 C118 1.443(7) .
C102 C103 1.372(8) .
C102 O101 1.384(13) .
C103 C104 1.396(8) .
C104 C105 1.393(8) .
C105 C106 1.407(7) .
C106 C107 1.415(7) .
C107 C112 1.385(7) .
C107 C108 1.404(8) .
C108 C109 1.383(8) .
C109 C110 1.395(8) .
C110 C111 1.387(8) .
C111 C112 1.404(8) .
C112 C113 1.408(7) .
C113 C118 1.387(7) .
C113 C114 1.395(7) .
C114 C115 1.398(8) .
C115 C116 1.400(8) .
C116 C117 1.368(8) .
C117 C118 1.405(8) .
C121 C122 1.400(14) .
C121 C126 1.413(13) .
C121 C138 1.521(12) .
C122 C123 1.338(15) .
C122 O121 1.433(16) .
C123 C124 1.417(15) .
C124 C125 1.416(14) .
C125 C126 1.403(13) .
C126 C127 1.472(12) .
C127 C132 1.394(12) .
C127 C128 1.421(13) .
C128 C129 1.373(14) .
C129 C130 1.411(15) .
C130 C131 1.388(15) .
C131 C132 1.419(14) .
C132 C133 1.447(13) .
C133 C138 1.397(14) .
C133 C134 1.440(14) .
C134 C135 1.426(16) .
C135 C136 1.408(16) .
C136 C137 1.338(16) .
C137 C138 1.416(14) .
C201 C206 1.495(10) .
C201 C202 1.531(9) .
C202 C203 1.516(9) .
C203 C204 1.526(9) .
C204 C205 1.513(9) .
C205 C206 1.510(9) .
C211 C212 1.491(8) .
C211 C216 1.511(11) .
C212 C213 1.486(9) .
C213 C214 1.482(10) .
C214 C215 1.474(11) .
C215 C216 1.505(12) .
C221 C222 1.532(18) .
C221 C226 1.494(18) .
C222 C223 1.507(18) .
C223 C224 1.555(18) .
C224 C225 1.495(18) .
C225 C226 1.515(17) .
C301 O301 1.396(11) .
C301 C302 1.410(13) .
C301 C303 1.406(13) .
C311 O311 1.417(16) .
C311 C313 1.424(16) .
C311 C312 1.431(16) .
C321 C323 1.412(15) .
C321 C322 1.420(15) .
C321 O321 1.425(15) .
C231 C232 1.532(17) .
C231 C236 1.488(16) .
C232 C233 1.464(16) .
C233 C234 1.532(17) .
C234 C235 1.477(16) .
C235 C236 1.474(15) .
C331 O331 1.421(15) .
C331 C333 1.409(15) .
C331 C332 1.419(15) .
C341 C342 1.420(16) .
C341 O341 1.422(16) .
C341 C343 1.428(16) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C5 0.2(7) . .
N1 C3 C4 C5 0.6(8) . .
C3 C4 C5 C2 -2.2(7) . .
C3 C4 C5 C6 179.7(4) . .
C1 C2 C5 C4 1.8(7) . .
C1 C2 C5 C6 179.9(4) . .
C4 C5 C6 N4 -3.3(6) . .
C2 C5 C6 N4 178.7(4) . .
C4 C5 C6 N6 175.2(4) . .
C2 C5 C6 N6 -2.8(6) . .
N2 C7 C8 C11 -0.9(7) . .
N2 C9 C10 C11 0.0(8) . .
C9 C10 C11 C8 1.0(7) . .
C9 C10 C11 C12 -175.2(4) . .
C7 C8 C11 C10 -0.5(7) . .
C7 C8 C11 C12 175.7(4) . .
C10 C11 C12 N5 -4.1(6) . .
C8 C11 C12 N5 179.7(4) . .
C10 C11 C12 N4 172.8(4) . .
C8 C11 C12 N4 -3.3(6) . .
N3 C13 C14 C17 -0.3(8) . .
N3 C15 C16 C17 -1.0(8) . .
C13 C14 C17 C16 1.6(7) . .
C13 C14 C17 C18 -178.7(4) . .
C15 C16 C17 C14 -1.0(7) . .
C15 C16 C17 C18 179.4(4) . .
C14 C17 C18 N5 -4.2(6) . .
C16 C17 C18 N5 175.4(4) . .
C14 C17 C18 N6 176.8(4) . .
C16 C17 C18 N6 -3.5(6) . .
N21 C21 C22 C25 -1.5(7) . .
N21 C23 C24 C25 -1.9(6) . .
C21 C22 C25 C24 2.3(6) . .
C21 C22 C25 C26 -174.8(4) . .
C23 C24 C25 C22 -0.7(6) . .
C23 C24 C25 C26 176.4(4) . .
C22 C25 C26 N24 165.1(4) . .
C24 C25 C26 N24 -11.9(5) . .
C22 C25 C26 N26 -13.6(6) . .
C24 C25 C26 N26 169.4(4) . .
N22 C27 C28 C31 -0.6(6) . .
N22 C29 C30 C31 -0.9(6) . .
C27 C28 C31 C30 -0.6(6) . .
C27 C28 C31 C32 179.1(4) . .
C29 C30 C31 C28 1.3(6) . .
C29 C30 C31 C32 -178.3(4) . .
C28 C31 C32 N25 -178.7(4) . .
C30 C31 C32 N25 1.0(5) . .
C28 C31 C32 N24 0.3(5) . .
C30 C31 C32 N24 180.0(4) . .
N23 C33 C34 C37 -0.2(7) . .
N23 C35 C36 C37 0.1(8) . .
C35 C36 C37 C34 0.5(7) . .
C35 C36 C37 C38 -178.0(4) . .
C33 C34 C37 C36 -0.4(7) . .
C33 C34 C37 C38 178.1(4) . .
C36 C37 C38 N25 167.8(4) . .
C34 C37 C38 N25 -10.7(6) . .
C36 C37 C38 N26 -12.7(6) . .
C34 C37 C38 N26 168.8(4) . .
C4 C3 N1 C1 1.4(7) . .
C4 C3 N1 Zn2 -173.1(4) . 2_665
C2 C1 N1 C3 -1.8(7) . .
C2 C1 N1 Zn2 172.8(4) . 2_665
C10 C9 N2 C7 -1.3(7) . .
C10 C9 N2 Zn3 176.0(4) . 3_645
C8 C7 N2 C9 1.8(7) . .
C8 C7 N2 Zn3 -175.5(3) . 3_645
C14 C13 N3 C15 -1.7(8) . .
C14 C13 N3 Zn1 176.0(4) . .
C16 C15 N3 C13 2.4(7) . .
C16 C15 N3 Zn1 -175.4(4) . .
N21 Zn1 N3 C13 27.6(4) . .
I2 Zn1 N3 C13 -90.0(4) . .
I1 Zn1 N3 C13 141.5(4) . .
N21 Zn1 N3 C15 -154.7(3) . .
I2 Zn1 N3 C15 87.7(4) . .
I1 Zn1 N3 C15 -40.8(4) . .
N6 C6 N4 C12 -0.6(6) . .
C5 C6 N4 C12 177.8(4) . .
N5 C12 N4 C6 1.1(6) . .
C11 C12 N4 C6 -175.5(4) . .
N6 C18 N5 C12 2.3(6) . .
C17 C18 N5 C12 -176.6(4) . .
N4 C12 N5 C18 -1.9(6) . .
C11 C12 N5 C18 174.8(4) . .
N4 C6 N6 C18 0.9(6) . .
C5 C6 N6 C18 -177.5(4) . .
N5 C18 N6 C6 -1.8(6) . .
C17 C18 N6 C6 177.0(4) . .
C22 C21 N21 C23 -1.0(7) . .
C22 C21 N21 Zn1 169.9(3) . .
C24 C23 N21 C21 2.7(6) . .
C24 C23 N21 Zn1 -168.3(3) . .
N3 Zn1 N21 C21 72.7(4) . .
I2 Zn1 N21 C21 -169.0(3) . .
I1 Zn1 N21 C21 -39.5(3) . .
N3 Zn1 N21 C23 -116.6(3) . .
I2 Zn1 N21 C23 1.8(3) . .
I1 Zn1 N21 C23 131.2(3) . .
C28 C27 N22 C29 1.1(6) . .
C28 C27 N22 Zn2 -174.4(3) . .
C30 C29 N22 C27 -0.3(6) . .
C30 C29 N22 Zn2 175.3(3) . .
N1 Zn2 N22 C27 -135.2(3) 2_664 .
I3 Zn2 N22 C27 -22.6(3) . .
I4 Zn2 N22 C27 113.4(3) . .
N1 Zn2 N22 C29 49.4(3) 2_664 .
I3 Zn2 N22 C29 162.1(3) . .
I4 Zn2 N22 C29 -61.9(3) . .
C34 C33 N23 C35 0.8(7) . .
C34 C33 N23 Zn3 -175.5(4) . .
C36 C35 N23 C33 -0.7(8) . .
C36 C35 N23 Zn3 175.5(4) . .
N2 Zn3 N23 C33 -95.5(3) 3_655 .
I6 Zn3 N23 C33 151.5(3) . .
I5 Zn3 N23 C33 17.8(4) . .
N2 Zn3 N23 C35 88.5(4) 3_655 .
I6 Zn3 N23 C35 -24.6(4) . .
I5 Zn3 N23 C35 -158.3(4) . .
N25 C32 N24 C26 -0.7(5) . .
C31 C32 N24 C26 -179.6(3) . .
N26 C26 N24 C32 1.5(5) . .
C25 C26 N24 C32 -177.1(3) . .
N24 C32 N25 C38 -0.1(5) . .
C31 C32 N25 C38 178.8(3) . .
N26 C38 N25 C32 0.1(6) . .
C37 C38 N25 C32 179.6(3) . .
N24 C26 N26 C38 -1.4(5) . .
C25 C26 N26 C38 177.2(3) . .
N25 C38 N26 C26 0.6(5) . .
C37 C38 N26 C26 -178.9(3) . .
C106 C101 C102 C103 -6(5) . .
C118 C101 C102 C103 168(3) . .
C106 C101 C102 O101 -177(3) . .
C118 C101 C102 O101 -4(5) . .
O101 C102 C103 C104 179(2) . .
C101 C102 C103 C104 7(4) . .
C102 C103 C104 C105 -4(4) . .
C103 C104 C105 C106 0(5) . .
C102 C101 C106 C105 2(6) . .
C118 C101 C106 C105 -172(4) . .
C102 C101 C106 C107 -172(4) . .
C118 C101 C106 C107 13(7) . .
C104 C105 C106 C101 1(6) . .
C104 C105 C106 C107 176(4) . .
C101 C106 C107 C112 0(8) . .
C105 C106 C107 C112 -175(4) . .
C101 C106 C107 C108 180(5) . .
C105 C106 C107 C108 5(7) . .
C112 C107 C108 C109 6(7) . .
C106 C107 C108 C109 -174(5) . .
C107 C108 C109 C110 0(6) . .
C108 C109 C110 C111 -4(5) . .
C109 C110 C111 C112 3(5) . .
C108 C107 C112 C113 175(4) . .
C106 C107 C112 C113 -5(6) . .
C108 C107 C112 C111 -7(6) . .
C106 C107 C112 C111 173(4) . .
C110 C111 C112 C107 3(6) . .
C110 C111 C112 C113 -179(3) . .
C107 C112 C113 C118 -2(5) . .
C111 C112 C113 C118 179(3) . .
C107 C112 C113 C114 -172(4) . .
C111 C112 C113 C114 10(5) . .
C118 C113 C114 C115 3(5) . .
C112 C113 C114 C115 173(3) . .
C113 C114 C115 C116 1(5) . .
C114 C115 C116 C117 -5(5) . .
C115 C116 C117 C118 4(5) . .
C114 C113 C118 C117 -4(5) . .
C112 C113 C118 C117 -173(3) . .
C114 C113 C118 C101 -175(3) . .
C112 C113 C118 C101 16(5) . .
C116 C117 C118 C113 0(5) . .
C116 C117 C118 C101 171(4) . .
C106 C101 C118 C113 -21(5) . .
C102 C101 C118 C113 165(3) . .
C106 C101 C118 C117 168(4) . .
C102 C101 C118 C117 -6(5) . .
C126 C121 C122 C123 0(5) . .
C138 C121 C122 C123 -172(4) . .
C126 C121 C122 O121 174(3) . .
C138 C121 C122 O121 2(5) . .
C121 C122 C123 C124 -3(5) . .
O121 C122 C123 C124 -177(3) . .
C122 C123 C124 C125 2(5) . .
C123 C124 C125 C126 1(5) . .
C122 C121 C126 C125 4(4) . .
C138 C121 C126 C125 176(3) . .
C122 C121 C126 C127 180(3) . .
C138 C121 C126 C127 -8(4) . .
C124 C125 C126 C121 -4(5) . .
C124 C125 C126 C127 180(3) . .
C121 C126 C127 C132 11(5) . .
C125 C126 C127 C132 -173(4) . .
C121 C126 C127 C128 -174(3) . .
C125 C126 C127 C128 3(5) . .
C132 C127 C128 C129 -2(5) . .
C126 C127 C128 C129 -178(3) . .
C127 C128 C129 C130 5(5) . .
C128 C129 C130 C131 -6(4) . .
C129 C130 C131 C132 3(4) . .
C128 C127 C132 C131 0(6) . .
C126 C127 C132 C131 176(3) . .
C128 C127 C132 C133 177(4) . .
C126 C127 C132 C133 -8(6) . .
C130 C131 C132 C127 0(5) . .
C130 C131 C132 C133 -177(4) . .
C127 C132 C133 C138 3(7) . .
C131 C132 C133 C138 179(5) . .
C127 C132 C133 C134 -177(4) . .
C131 C132 C133 C134 -1(6) . .
C138 C133 C134 C135 -5(6) . .
C132 C133 C134 C135 174(4) . .
C133 C134 C135 C136 2(5) . .
C134 C135 C136 C137 3(4) . .
C135 C136 C137 C138 -4(4) . .
C134 C133 C138 C137 4(7) . .
C132 C133 C138 C137 -176(4) . .
C134 C133 C138 C121 -180(4) . .
C132 C133 C138 C121 0(7) . .
C136 C137 C138 C133 1(5) . .
C136 C137 C138 C121 -175(3) . .
C122 C121 C138 C133 174(4) . .
C126 C121 C138 C133 2(5) . .
C122 C121 C138 C137 -10(6) . .
C126 C121 C138 C137 178(3) . .
C206 C201 C202 C203 -55.9(7) . .
C201 C202 C203 C204 53.2(7) . .
C202 C203 C204 C205 -52.8(7) . .
C203 C204 C205 C206 53.1(8) . .
C202 C201 C206 C205 56.8(7) . .
C204 C205 C206 C201 -54.9(8) . .
C216 C211 C212 C213 -51.0(8) . .
C211 C212 C213 C214 54.0(8) . .
C212 C213 C214 C215 -57.2(8) . .
C213 C214 C215 C216 57.6(9) . .
C214 C215 C216 C211 -54.6(10) . .
C212 C211 C216 C215 51.2(9) . .
C226 C221 C222 C223 -50(3) . .
C221 C222 C223 C224 51(3) . .
C222 C223 C224 C225 -60(4) . .
C223 C224 C225 C226 58(3) . .
C222 C221 C226 C225 56(3) . .
C224 C225 C226 C221 -57(3) . .
C236 C231 C232 C233 -23(3) . .
C231 C232 C233 C234 24(3) . .
C232 C233 C234 C235 -41(3) . .
C233 C234 C235 C236 48(3) . .
C234 C235 C236 C231 -43(2) . .
C232 C231 C236 C235 35(3) . .
