#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/73/4107397.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_4107397
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            'C66 H48 I6 N13 O2.5 Zn3'
_chemical_formula_weight         2020.68
_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                   28.280(3)
_cell_length_b                   14.012(2)
_cell_length_c                   44.907(5)
_cell_measurement_reflns_used    8626
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      23.137
_cell_measurement_theta_min      2.317
_cell_volume                     17795(4)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            206011
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.926
_exptl_absorpt_correction_T_max  0.8440
_exptl_absorpt_correction_T_min  0.7203
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       needle
_exptl_crystal_F_000             7704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.930
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         22619
_refine_ls_number_restraints     1703
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0691
_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)+(0.1259P)²+95.6781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2398
_reflns_number_gt                14374
_reflns_number_total             22619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7111564-file004_4.cif
_cod_data_source_block           1_p_anis
_cod_original_formula_sum        'C66 H48 I6 N13 O2.50 Zn3'
_cod_database_code               4107397
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 0.19672(3) 0.83105(4) -0.187564(14) 0.05494(17) Uani 1 1 d . . .
I2 I 0.32277(2) 0.66464(6) -0.164876(16) 0.0673(2) Uani 1 1 d . . .
I3 I 0.05817(3) 0.81287(5) 0.082247(18) 0.0656(2) Uani 1 1 d . . .
I4 I -0.01207(2) 0.54522(6) 0.114074(14) 0.0601(2) Uani 1 1 d . . .
I5 I 0.50090(2) 0.69254(4) 0.034373(14) 0.05227(17) Uani 1 1 d . . .
I6 I 0.57063(3) 0.70276(5) 0.12227(2) 0.0720(2) Uani 1 1 d . . .
Zn1 Zn 0.23660(3) 0.66869(6) -0.181055(18) 0.0357(2) Uani 1 1 d . . .
Zn2 Zn 0.05162(3) 0.63288(7) 0.084892(19) 0.0367(2) Uani 1 1 d . . .
Zn3 Zn 0.51958(3) 0.61692(6) 0.08488(2) 0.0346(2) Uani 1 1 d . . .
C1 C 0.1742(3) 0.6351(6) -0.13021(18) 0.045(2) Uani 1 1 d . . .
H1 H 0.1736 0.7029 -0.1304 0.054 Uiso 1 1 calc R . .
C2 C 0.1498(3) 0.5876(6) -0.10784(19) 0.048(2) Uani 1 1 d . . .
H2 H 0.1321 0.6221 -0.0935 0.057 Uiso 1 1 calc R . .
C3 C 0.1518(3) 0.4888(5) -0.10696(16) 0.0331(15) Uani 1 1 d . . .
C4 C 0.1768(3) 0.4420(6) -0.1293(2) 0.051(2) Uani 1 1 d . . .
H4 H 0.1780 0.3743 -0.1299 0.061 Uiso 1 1 calc R . .
C5 C 0.1995(3) 0.4950(6) -0.15052(19) 0.046(2) Uani 1 1 d . . .
H5 H 0.2169 0.4625 -0.1655 0.055 Uiso 1 1 calc R . .
C6 C 0.1264(2) 0.4358(5) -0.08297(16) 0.0318(14) Uani 1 1 d . . .
C7 C 0.0941(2) 0.3015(5) -0.06543(16) 0.0313(14) Uani 1 1 d . . .
C8 C 0.0895(2) 0.4365(5) -0.03858(16) 0.0321(15) Uani 1 1 d . . .
C9 C 0.0713(3) 0.0608(6) -0.09905(18) 0.0418(18) Uani 1 1 d . . .
H9 H 0.0764 0.0289 -0.1174 0.050 Uiso 1 1 calc R . .
C10 C 0.0872(3) 0.1530(6) -0.09622(18) 0.0430(19) Uani 1 1 d . . .
H10 H 0.1023 0.1841 -0.1124 0.052 Uiso 1 1 calc R . .
C11 C 0.0808(3) 0.2001(5) -0.06930(17) 0.0350(15) Uani 1 1 d . . .
C12 C 0.0591(3) 0.1511(6) -0.04644(17) 0.0394(17) Uani 1 1 d . . .
H12 H 0.0548 0.1808 -0.0276 0.047 Uiso 1 1 calc R . .
C13 C 0.0439(3) 0.0590(6) -0.05096(17) 0.0384(17) Uani 1 1 d . . .
H13 H 0.0291 0.0260 -0.0350 0.046 Uiso 1 1 calc R . .
C14 C 0.0673(3) 0.6261(6) 0.01872(17) 0.0421(18) Uani 1 1 d . . .
H14 H 0.0687 0.6936 0.0203 0.051 Uiso 1 1 calc R . .
C15 C 0.0777(3) 0.5844(5) -0.00880(18) 0.0435(19) Uani 1 1 d . . .
H15 H 0.0858 0.6226 -0.0255 0.052 Uiso 1 1 calc R . .
C16 C 0.0759(2) 0.4865(5) -0.01088(15) 0.0322(15) Uani 1 1 d . . .
C17 C 0.0610(3) 0.4348(6) 0.01356(19) 0.049(2) Uani 1 1 d . . .
H17 H 0.0577 0.3674 0.0123 0.059 Uiso 1 1 calc R . .
C18 C 0.0509(3) 0.4816(6) 0.03965(18) 0.048(2) Uani 1 1 d . . .
H18 H 0.0402 0.4451 0.0561 0.058 Uiso 1 1 calc R . .
C19 C 0.1557(3) 0.5998(7) 0.08868(17) 0.0422(18) Uani 1 1 d . . .
H19 H 0.1551 0.6198 0.0685 0.051 Uiso 1 1 calc R . .
C20 C 0.1997(3) 0.5846(6) 0.10223(17) 0.0403(17) Uani 1 1 d . . .
H20 H 0.2282 0.5928 0.0913 0.048 Uiso 1 1 calc R . .
C21 C 0.2006(2) 0.5575(5) 0.13168(15) 0.0279(13) Uani 1 1 d . . .
C22 C 0.1580(3) 0.5428(5) 0.14592(15) 0.0335(15) Uani 1 1 d . . .
H22 H 0.1575 0.5222 0.1661 0.040 Uiso 1 1 calc R . .
C23 C 0.1165(3) 0.5580(6) 0.13104(17) 0.0371(16) Uani 1 1 d . . .
H23 H 0.0876 0.5469 0.1412 0.045 Uiso 1 1 calc R . .
C24 C 0.3251(2) 0.5431(5) 0.14966(15) 0.0304(14) Uani 1 1 d . . .
C25 C 0.2457(2) 0.5432(4) 0.14797(15) 0.0282(13) Uani 1 1 d . . .
C26 C 0.2830(2) 0.5057(5) 0.19074(16) 0.0311(14) Uani 1 1 d . . .
C27 C 0.4163(3) 0.5827(7) 0.09050(17) 0.0427(18) Uani 1 1 d . . .
H27 H 0.4172 0.5912 0.0695 0.051 Uiso 1 1 calc R . .
C28 C 0.3728(3) 0.5676(6) 0.10422(18) 0.0412(17) Uani 1 1 d . . .
H28 H 0.3447 0.5656 0.0927 0.049 Uiso 1 1 calc R . .
C29 C 0.3709(3) 0.5556(5) 0.13443(17) 0.0343(15) Uani 1 1 d . . .
C30 C 0.4125(3) 0.5550(7) 0.15046(19) 0.052(2) Uani 1 1 d . . .
H30 H 0.4124 0.5442 0.1713 0.062 Uiso 1 1 calc R . .
C31 C 0.4546(3) 0.5705(8) 0.1352(2) 0.055(2) Uani 1 1 d . . .
H31 H 0.4834 0.5705 0.1461 0.066 Uiso 1 1 calc R . .
C32 C 0.3134(3) 0.4112(8) 0.26674(18) 0.053(2) Uani 1 1 d . . .
H32 H 0.3407 0.3911 0.2774 0.064 Uiso 1 1 calc R . .
C33 C 0.3189(3) 0.4469(7) 0.23799(19) 0.049(2) Uani 1 1 d . . .
H33 H 0.3495 0.4523 0.2294 0.059 Uiso 1 1 calc R . .
C34 C 0.2795(3) 0.4742(5) 0.22215(15) 0.0311(14) Uani 1 1 d . . .
C35 C 0.2362(3) 0.4683(6) 0.23603(17) 0.0400(17) Uani 1 1 d . . .
H35 H 0.2085 0.4883 0.2258 0.048 Uiso 1 1 calc R . .
C36 C 0.2329(3) 0.4338(5) 0.26456(17) 0.0374(16) Uani 1 1 d . . .
H36 H 0.2027 0.4307 0.2738 0.045 Uiso 1 1 calc R . .
N1 N 0.1982(2) 0.5908(4) -0.15116(13) 0.0343(13) Uani 1 1 d . . .
N2 N 0.1126(2) 0.4864(4) -0.05921(12) 0.0293(12) Uani 1 1 d . . .
N3 N 0.1189(2) 0.3428(4) -0.08711(14) 0.0346(13) Uani 1 1 d . . .
N4 N 0.0787(2) 0.3452(4) -0.04081(14) 0.0362(14) Uani 1 1 d . . .
N5 N 0.0492(2) 0.0138(4) -0.07727(14) 0.0358(13) Uani 1 1 d . . .
N6 N 0.0554(2) 0.5760(4) 0.04302(13) 0.0322(13) Uani 1 1 d . . .
N7 N 0.1149(2) 0.5877(4) 0.10271(13) 0.0327(13) Uani 1 1 d . . .
N8 N 0.2858(2) 0.5563(4) 0.13348(13) 0.0296(12) Uani 1 1 d . . .
N9 N 0.2421(2) 0.5174(4) 0.17651(12) 0.0293(12) Uani 1 1 d . . .
N10 N 0.3255(2) 0.5172(4) 0.17887(13) 0.0335(13) Uani 1 1 d . . .
N11 N 0.4563(2) 0.5856(4) 0.10568(14) 0.0357(13) Uani 1 1 d . . .
N12 N 0.2708(2) 0.4043(4) 0.27982(12) 0.0336(13) Uani 1 1 d . . .
C101 C 0.3234(5) 0.8071(6) 0.1288(3) 0.063(5) Uani 0.50 1 d PDU A 1
C102 C 0.3524(6) 0.8264(8) 0.1047(3) 0.076(6) Uani 0.50 1 d PDU A 1
C103 C 0.4010(6) 0.8254(10) 0.1059(4) 0.077(6) Uani 0.50 1 d PDU A 1
H103 H 0.4193 0.8298 0.0882 0.093 Uiso 0.50 1 calc PR A 1
C104 C 0.4229(6) 0.818(2) 0.1339(5) 0.090(7) Uani 0.50 1 d PDU A 1
H104 H 0.4564 0.8193 0.1357 0.108 Uiso 0.50 1 calc PR A 1
C105 C 0.3947(6) 0.8073(17) 0.1588(4) 0.084(6) Uani 0.50 1 d PDU A 1
H105 H 0.4089 0.8084 0.1780 0.101 Uiso 0.50 1 calc PR A 1
C106 C 0.3458(5) 0.795(2) 0.1565(4) 0.071(5) Uani 0.50 1 d PDU A 1
C107 C 0.3206(6) 0.773(3) 0.1825(4) 0.075(5) Uani 0.50 1 d PDU A 1
C108 C 0.3444(6) 0.750(2) 0.2091(5) 0.086(7) Uani 0.50 1 d PDU A 1
H108 H 0.3779 0.7553 0.2098 0.103 Uiso 0.50 1 calc PR A 1
C109 C 0.3198(8) 0.7206(19) 0.2342(4) 0.092(7) Uani 0.50 1 d PDU A 1
H109 H 0.3364 0.7051 0.2520 0.110 Uiso 0.50 1 calc PR A 1
C110 C 0.2706(8) 0.7138(18) 0.2332(4) 0.077(7) Uani 0.50 1 d PDU A 1
H110 H 0.2531 0.6964 0.2504 0.093 Uiso 0.50 1 calc PR A 1
C111 C 0.2478(7) 0.7329(19) 0.2065(5) 0.081(6) Uani 0.50 1 d PDU A 1
H111 H 0.2145 0.7239 0.2053 0.097 Uiso 0.50 1 calc PR A 1
C112 C 0.2717(6) 0.765(2) 0.1815(3) 0.068(5) Uani 0.50 1 d PDU A 1
C113 C 0.2480(5) 0.7870(18) 0.1548(3) 0.059(5) Uani 0.50 1 d PDU A 1
C114 C 0.1992(6) 0.7906(17) 0.1548(4) 0.070(5) Uani 0.50 1 d PDU A 1
H114 H 0.1823 0.7757 0.1725 0.084 Uiso 0.50 1 calc PR A 1
C115 C 0.1742(6) 0.8159(16) 0.1290(5) 0.074(6) Uani 0.50 1 d PDU A 1
H115 H 0.1406 0.8183 0.1292 0.089 Uiso 0.50 1 calc PR A 1
C116 C 0.1990(7) 0.837(2) 0.1029(5) 0.080(6) Uani 0.50 1 d PDU A 1
H116 H 0.1824 0.8545 0.0853 0.095 Uiso 0.50 1 calc PR A 1
C117 C 0.2481(7) 0.8336(18) 0.1030(4) 0.076(6) Uani 0.50 1 d PDU A 1
H117 H 0.2652 0.8498 0.0855 0.092 Uiso 0.50 1 calc PR A 1
C118 C 0.2729(5) 0.8063(18) 0.1286(4) 0.062(5) Uani 0.50 1 d PDU A 1
N101 N 0.3329(8) 0.830(2) 0.0748(4) 0.117(7) Uani 0.50 1 d PDU A 1
C119 C 0.3520(11) 0.780(3) 0.0529(5) 0.167(13) Uani 0.50 1 d PDU A 1
H119 H 0.3787 0.7409 0.0566 0.201 Uiso 0.50 1 calc PR A 1
C120 C 0.3318(9) 0.786(4) 0.0224(5) 0.213(14) Uani 0.50 1 d PGDU A 1
C121 C 0.3121(12) 0.871(3) 0.0121(7) 0.234(14) Uani 0.50 1 d PGDU A 1
H121 H 0.3115 0.9258 0.0247 0.281 Uiso 0.50 1 calc PR A 1
C122 C 0.2935(10) 0.876(3) -0.0164(8) 0.216(13) Uani 0.50 1 d PGDU A 1
H122 H 0.2801 0.9343 -0.0234 0.259 Uiso 0.50 1 calc PR A 1
C123 C 0.2944(8) 0.796(4) -0.0348(5) 0.209(13) Uani 0.50 1 d PGDU A 1
C124 C 0.3141(12) 0.712(3) -0.0246(8) 0.224(14) Uani 0.50 1 d PGDU A 1
H124 H 0.3147 0.6571 -0.0371 0.269 Uiso 0.50 1 calc PR A 1
C125 C 0.3327(11) 0.707(3) 0.0040(9) 0.220(14) Uani 0.50 1 d PGDU A 1
H125 H 0.3461 0.6486 0.0110 0.265 Uiso 0.50 1 calc PR A 1
O101 O 0.2739(10) 0.807(4) -0.0625(6) 0.234(15) Uani 0.50 1 d PDU A 1
C126 C 0.2720(13) 0.733(4) -0.0839(11) 0.24(2) Uani 0.50 1 d PDU A 1
H12A H 0.2524 0.7532 -0.1007 0.359 Uiso 0.50 1 calc PR A 1
H12B H 0.2583 0.6757 -0.0748 0.359 Uiso 0.50 1 calc PR A 1
H12C H 0.3041 0.7188 -0.0909 0.359 Uiso 0.50 1 calc PR A 1
C201 C 0.2825(12) 0.759(4) 0.1851(7) 0.070(8) Uani 0.20 1 d PDU B 2
C202 C 0.2664(13) 0.733(4) 0.2132(8) 0.086(9) Uani 0.20 1 d PDU B 2
C203 C 0.2983(16) 0.719(4) 0.2364(7) 0.089(9) Uani 0.20 1 d PDU B 2
H203 H 0.2871 0.7064 0.2560 0.107 Uiso 0.20 1 calc PR B 2
C204 C 0.3466(15) 0.722(4) 0.2307(8) 0.094(10) Uani 0.20 1 d PDU B 2
H204 H 0.3686 0.7070 0.2461 0.113 Uiso 0.20 1 calc PR B 2
C205 C 0.3627(12) 0.747(4) 0.2025(9) 0.090(9) Uani 0.20 1 d PDU B 2
H205 H 0.3957 0.7503 0.1988 0.108 Uiso 0.20 1 calc PR B 2
C206 C 0.3307(12) 0.766(4) 0.1798(7) 0.079(7) Uani 0.20 1 d PDU B 2
C207 C 0.3474(11) 0.792(4) 0.1515(7) 0.071(7) Uani 0.20 1 d PDU B 2
C208 C 0.3957(12) 0.802(4) 0.1455(9) 0.082(7) Uani 0.20 1 d PDU B 2
H208 H 0.4180 0.7982 0.1613 0.098 Uiso 0.20 1 calc PR B 2
C209 C 0.4112(13) 0.819(4) 0.1166(10) 0.084(9) Uani 0.20 1 d PDU B 2
H209 H 0.4440 0.8263 0.1127 0.100 Uiso 0.20 1 calc PR B 2
C210 C 0.3789(15) 0.824(3) 0.0932(8) 0.086(9) Uani 0.20 1 d PDU B 2
H210 H 0.3896 0.8308 0.0733 0.103 Uiso 0.20 1 calc PR B 2
C211 C 0.3307(15) 0.818(3) 0.0995(7) 0.076(8) Uani 0.20 1 d PDU B 2
H211 H 0.3083 0.8223 0.0838 0.091 Uiso 0.20 1 calc PR B 2
C212 C 0.3151(11) 0.807(3) 0.1286(7) 0.072(7) Uani 0.20 1 d PDU B 2
C213 C 0.2667(11) 0.802(4) 0.1341(8) 0.072(7) Uani 0.20 1 d PDU B 2
C214 C 0.2349(15) 0.827(4) 0.1118(8) 0.080(8) Uani 0.20 1 d PDU B 2
H214 H 0.2462 0.8464 0.0928 0.096 Uiso 0.20 1 calc PR B 2
C215 C 0.1864(14) 0.824(4) 0.1173(11) 0.079(10) Uani 0.20 1 d PDU B 2
H215 H 0.1647 0.8424 0.1021 0.095 Uiso 0.20 1 calc PR B 2
C216 C 0.1700(11) 0.795(4) 0.1449(12) 0.087(10) Uani 0.20 1 d PDU B 2
H216 H 0.1370 0.7897 0.1483 0.105 Uiso 0.20 1 calc PR B 2
C217 C 0.2019(13) 0.773(4) 0.1677(10) 0.085(9) Uani 0.20 1 d PDU B 2
H217 H 0.1906 0.7545 0.1867 0.102 Uiso 0.20 1 calc PR B 2
C218 C 0.2501(11) 0.780(4) 0.1625(8) 0.072(7) Uani 0.20 1 d PDU B 2
N201 N 0.2167(14) 0.728(4) 0.2188(11) 0.126(17) Uani 0.20 1 d PDU B 2
H20A H 0.1965 0.7406 0.2045 0.152 Uiso 0.20 1 calc PR B 2
H20B H 0.2064 0.7113 0.2366 0.152 Uiso 0.20 1 calc PR B 2
C301 C 0.2561(6) 0.790(3) 0.1462(5) 0.073(7) Uani 0.30 1 d PDU C 3
C302 C 0.2092(7) 0.804(3) 0.1378(6) 0.086(7) Uani 0.30 1 d PDU C 3
C303 C 0.1981(9) 0.830(4) 0.1087(6) 0.088(8) Uani 0.30 1 d PDU C 3
H303 H 0.1660 0.8327 0.1024 0.106 Uiso 0.30 1 calc PR C 3
C304 C 0.2342(10) 0.853(3) 0.0887(6) 0.095(9) Uani 0.30 1 d PDU C 3
H304 H 0.2268 0.8780 0.0697 0.114 Uiso 0.30 1 calc PR C 3
C305 C 0.2811(10) 0.838(2) 0.0969(5) 0.085(8) Uani 0.30 1 d PDU C 3
H305 H 0.3057 0.8461 0.0828 0.102 Uiso 0.30 1 calc PR C 3
C306 C 0.2916(7) 0.811(3) 0.1258(5) 0.075(7) Uani 0.30 1 d PDU C 3
C307 C 0.3390(7) 0.799(3) 0.1336(5) 0.071(7) Uani 0.30 1 d PDU C 3
C308 C 0.3744(10) 0.809(2) 0.1123(6) 0.080(7) Uani 0.30 1 d PDU C 3
H308 H 0.3665 0.8092 0.0918 0.096 Uiso 0.30 1 calc PR C 3
C309 C 0.4214(9) 0.818(3) 0.1211(8) 0.082(8) Uani 0.30 1 d PDU C 3
H309 H 0.4450 0.8351 0.1070 0.098 Uiso 0.30 1 calc PR C 3
C310 C 0.4337(8) 0.801(3) 0.1509(8) 0.095(9) Uani 0.30 1 d PDU C 3
H310 H 0.4660 0.7981 0.1567 0.113 Uiso 0.30 1 calc PR C 3
C311 C 0.3983(9) 0.789(3) 0.1719(6) 0.101(9) Uani 0.30 1 d PDU C 3
H311 H 0.4064 0.7845 0.1923 0.121 Uiso 0.30 1 calc PR C 3
C312 C 0.3509(7) 0.784(3) 0.1633(6) 0.079(7) Uani 0.30 1 d PDU C 3
C313 C 0.3150(8) 0.767(4) 0.1844(5) 0.074(7) Uani 0.30 1 d PDU C 3
C314 C 0.3272(11) 0.741(3) 0.2133(6) 0.089(8) Uani 0.30 1 d PDU C 3
H314 H 0.3595 0.7386 0.2190 0.106 Uiso 0.30 1 calc PR C 3
C315 C 0.2920(14) 0.719(3) 0.2338(6) 0.093(9) Uani 0.30 1 d PDU C 3
H315 H 0.3002 0.7019 0.2536 0.111 Uiso 0.30 1 calc PR C 3
C316 C 0.2450(13) 0.721(3) 0.2251(7) 0.090(9) Uani 0.30 1 d PDU C 3
H316 H 0.2209 0.7078 0.2392 0.108 Uiso 0.30 1 calc PR C 3
C317 C 0.2327(9) 0.744(3) 0.1957(7) 0.095(8) Uani 0.30 1 d PDU C 3
H317 H 0.2005 0.7453 0.1897 0.115 Uiso 0.30 1 calc PR C 3
C318 C 0.2681(8) 0.765(3) 0.1754(5) 0.079(7) Uani 0.30 1 d PDU C 3
N301 N 0.1726(7) 0.787(2) 0.1589(5) 0.156(16) Uani 0.30 1 d PDU C 3
H30A H 0.1797 0.7684 0.1770 0.187 Uiso 0.30 1 calc PR C 3
H30B H 0.1429 0.7962 0.1538 0.187 Uiso 0.30 1 calc PR C 3
O1A O 0.3493(7) 0.757(2) 0.0123(5) 0.278(18) Uiso 0.50 1 d PRDU C 3
C1A C 0.3398(7) 0.713(2) -0.0097(5) 0.231(13) Uiso 0.50 1 d PRDU C 3
H1A H 0.3534 0.6512 -0.0122 0.277 Uiso 0.50 1 calc PR C 3
C2A C 0.3073(6) 0.7502(18) -0.0335(5) 0.207(11) Uiso 0.50 1 d PGDU C 3
C3A C 0.2911(10) 0.8439(18) -0.0329(6) 0.197(11) Uiso 0.50 1 d PGDU C 3
H3A H 0.3005 0.8852 -0.0172 0.236 Uiso 0.50 1 calc PR C 3
C4A C 0.2612(11) 0.8770(16) -0.0552(6) 0.190(11) Uiso 0.50 1 d PGDU C 3
H4A H 0.2502 0.9410 -0.0547 0.228 Uiso 0.50 1 calc PR C 3
C5A C 0.2475(9) 0.8165(17) -0.0781(5) 0.186(10) Uiso 0.50 1 d PGDU C 3
C6A C 0.2636(12) 0.7228(17) -0.0788(6) 0.188(11) Uiso 0.50 1 d PGDU C 3
H6A H 0.2543 0.6815 -0.0945 0.226 Uiso 0.50 1 calc PR C 3
C7A C 0.2935(11) 0.6897(16) -0.0565(6) 0.193(11) Uiso 0.50 1 d PGDU C 3
H7A H 0.3046 0.6257 -0.0569 0.232 Uiso 0.50 1 calc PR C 3
O2A O 0.2171(10) 0.8513(18) -0.1023(6) 0.184(9) Uiso 0.50 1 d PDU C 3
C8A C 0.1965(8) 0.9293(16) -0.1033(5) 0.130(11) Uiso 0.50 1 d PDU C 3
H8A1 H 0.1777 0.9331 -0.1216 0.195 Uiso 0.50 1 calc PR C 3
H8A2 H 0.2199 0.9809 -0.1032 0.195 Uiso 0.50 1 calc PR C 3
H8A3 H 0.1757 0.9357 -0.0860 0.195 Uiso 0.50 1 calc PR C 3
O1B O 0.0028(8) 0.8794(16) 0.1850(5) 0.317(19) Uiso 0.50 1 d PRDU . .
C1B C 0.0226(8) 0.8347(16) 0.1737(5) 0.251(14) Uiso 0.50 1 d PRDU . .
H1B H 0.0246 0.8395 0.1526 0.302 Uiso 0.50 1 calc PR . .
C2B C 0.0503(7) 0.7575(15) 0.1902(4) 0.242(12) Uiso 0.50 1 d PGDU . .
C3B C 0.0893(9) 0.7828(16) 0.2073(7) 0.242(12) Uiso 0.50 1 d PGDU . .
H3B H 0.0988 0.8477 0.2084 0.290 Uiso 0.50 1 calc PR . .
C4B C 0.1144(9) 0.713(2) 0.2226(7) 0.234(12) Uiso 0.50 1 d PGDU . .
H4B H 0.1411 0.7305 0.2343 0.280 Uiso 0.50 1 calc PR . .
C5B C 0.1005(9) 0.6182(18) 0.2209(6) 0.236(11) Uiso 0.50 1 d PGDU . .
C6B C 0.0615(10) 0.5929(15) 0.2038(7) 0.222(12) Uiso 0.50 1 d PGDU . .
H6B H 0.0520 0.5280 0.2026 0.266 Uiso 0.50 1 calc PR . .
C7B C 0.0364(9) 0.6625(16) 0.1884(6) 0.230(12) Uiso 0.50 1 d PGDU . .
H7B H 0.0097 0.6452 0.1768 0.276 Uiso 0.50 1 calc PR . .
O2B O 0.1263(11) 0.543(2) 0.2371(8) 0.243(12) Uiso 0.50 1 d PDU . .
C8B C 0.1128(17) 0.460(2) 0.2338(11) 0.239(19) Uiso 0.50 1 d PDU . .
H8B1 H 0.1330 0.4168 0.2454 0.358 Uiso 0.50 1 calc PR . .
H8B2 H 0.1146 0.4421 0.2127 0.358 Uiso 0.50 1 calc PR . .
H8B3 H 0.0800 0.4536 0.2406 0.358 Uiso 0.50 1 calc PR . .
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 N12 104.1(2) . 2_564
N1 Zn1 I2 108.04(18) . .
N12 Zn1 I2 109.43(18) 2_564 .
N1 Zn1 I1 108.44(18) . .
N12 Zn1 I1 107.57(18) 2_564 .
I2 Zn1 I1 118.37(4) . .
N6 Zn2 N7 101.1(2) . .
N6 Zn2 I3 109.95(17) . .
N7 Zn2 I3 105.10(18) . .
N6 Zn2 I4 108.80(17) . .
N7 Zn2 I4 105.49(17) . .
I3 Zn2 I4 123.85(4) . .
N5 Zn3 N11 103.9(2) 4 .
N5 Zn3 I6 107.70(18) 4 .
N11 Zn3 I6 107.24(19) . .
N5 Zn3 I5 107.92(18) 4 .
N11 Zn3 I5 108.07(18) . .
I6 Zn3 I5 120.75(4) . .
N1 C1 C2 123.2(7) . .
C3 C2 C1 118.6(7) . .
C2 C3 C4 118.1(7) . .
C2 C3 C6 119.8(7) . .
C4 C3 C6 122.1(7) . .
C5 C4 C3 119.0(7) . .
N1 C5 C4 123.0(7) . .
N3 C6 N2 125.5(6) . .
N3 C6 C3 117.5(6) . .
N2 C6 C3 116.9(6) . .
N3 C7 N4 125.2(7) . .
N3 C7 C11 117.7(7) . .
N4 C7 C11 117.1(6) . .
N4 C8 N2 124.7(7) . .
N4 C8 C16 117.6(6) . .
N2 C8 C16 117.7(6) . .
N5 C9 C10 123.4(7) . .
C9 C10 C11 119.0(7) . .
C12 C11 C10 118.0(7) . .
C12 C11 C7 120.2(7) . .
C10 C11 C7 121.7(7) . .
C13 C12 C11 119.8(7) . .
N5 C13 C12 122.3(7) . .
N6 C14 C15 123.7(7) . .
C16 C15 C14 117.9(7) . .
C15 C16 C17 118.7(7) . .
C15 C16 C8 121.3(7) . .
C17 C16 C8 120.0(7) . .
C18 C17 C16 119.4(8) . .
N6 C18 C17 123.4(8) . .
N7 C19 C20 123.1(7) . .
C21 C20 C19 118.5(7) . .
C20 C21 C22 118.0(6) . .
C20 C21 C25 121.9(6) . .
C22 C21 C25 120.1(6) . .
C23 C22 C21 120.0(6) . .
N7 C23 C22 122.7(7) . .
N8 C24 N10 124.5(6) . .
N8 C24 C29 117.4(6) . .
N10 C24 C29 118.1(6) . .
N8 C25 N9 125.2(6) . .
N8 C25 C21 118.4(6) . .
N9 C25 C21 116.4(6) . .
N10 C26 N9 125.4(7) . .
N10 C26 C34 118.7(6) . .
N9 C26 C34 115.8(6) . .
N11 C27 C28 122.2(7) . .
C29 C28 C27 119.6(7) . .
C28 C29 C30 118.9(7) . .
C28 C29 C24 120.6(7) . .
C30 C29 C24 120.4(7) . .
C29 C30 C31 118.2(8) . .
N11 C31 C30 122.7(8) . .
N12 C32 C33 122.0(7) . .
C34 C33 C32 119.3(8) . .
C33 C34 C35 118.0(7) . .
C33 C34 C26 121.4(7) . .
C35 C34 C26 120.5(6) . .
C36 C35 C34 120.2(7) . .
N12 C36 C35 122.2(7) . .
C1 N1 C5 118.1(7) . .
C1 N1 Zn1 119.4(5) . .
C5 N1 Zn1 122.3(5) . .
C8 N2 C6 114.9(6) . .
C7 N3 C6 114.0(6) . .
C8 N4 C7 115.6(6) . .
C9 N5 C13 117.6(7) . .
C9 N5 Zn3 120.8(5) . 4_455
C13 N5 Zn3 121.4(5) . 4_455
C18 N6 C14 116.7(7) . .
C18 N6 Zn2 119.0(5) . .
C14 N6 Zn2 123.9(5) . .
C19 N7 C23 117.6(6) . .
C19 N7 Zn2 122.2(5) . .
C23 N7 Zn2 119.5(5) . .
C25 N8 C24 115.2(6) . .
C26 N9 C25 115.3(6) . .
C26 N10 C24 114.4(6) . .
C27 N11 C31 118.2(7) . .
C27 N11 Zn3 121.0(5) . .
C31 N11 Zn3 120.7(5) . .
C36 N12 C32 118.2(6) . .
C36 N12 Zn1 120.9(5) . 2_565
C32 N12 Zn1 120.2(5) . 2_565
C102 C101 C106 116.7(11) . .
C102 C101 C118 126.2(12) . .
C106 C101 C118 116.8(10) . .
C103 C102 C101 124.0(11) . .
C103 C102 N101 114.5(13) . .
C101 C102 N101 120.4(13) . .
C102 C103 C104 118.4(12) . .
C105 C104 C103 118.5(13) . .
C104 C105 C106 121.6(13) . .
C105 C106 C107 117.9(13) . .
C105 C106 C101 119.8(11) . .
C107 C106 C101 122.4(11) . .
C112 C107 C106 119.8(11) . .
C112 C107 C108 119.1(11) . .
C106 C107 C108 120.9(14) . .
C109 C108 C107 121.1(13) . .
C108 C109 C110 119.5(13) . .
C111 C110 C109 118.7(13) . .
C112 C111 C110 122.3(13) . .
C111 C112 C107 119.2(12) . .
C111 C112 C113 121.9(14) . .
C107 C112 C113 118.9(11) . .
C114 C113 C118 119.6(11) . .
C114 C113 C112 119.0(14) . .
C118 C113 C112 121.4(11) . .
C113 C114 C115 121.0(12) . .
C116 C115 C114 119.6(12) . .
C117 C116 C115 119.3(13) . .
C116 C117 C118 120.9(13) . .
C113 C118 C117 119.6(11) . .
C113 C118 C101 120.1(11) . .
C117 C118 C101 120.0(13) . .
C119 N101 C102 121(2) . .
N101 C119 C120 120(3) . .
C121 C120 C125 120.0 . .
C121 C120 C119 120(4) . .
C125 C120 C119 120(4) . .
C122 C121 C120 120.0 . .
C121 C122 C123 120.0 . .
O101 C123 C124 124(4) . .
O101 C123 C122 116(4) . .
C124 C123 C122 120.0 . .
C123 C124 C125 120.0 . .
C124 C125 C120 120.0 . .
C123 O101 C126 123(5) . .
C202 C201 C206 119.9(13) . .
C202 C201 C218 120.0(17) . .
C206 C201 C218 120.1(13) . .
C201 C202 C203 120.4(13) . .
C201 C202 N201 119.8(16) . .
C203 C202 N201 119.7(16) . .
C204 C203 C202 119.5(14) . .
C205 C204 C203 119.8(14) . .
C204 C205 C206 120.3(14) . .
C201 C206 C205 119.8(13) . .
C201 C206 C207 120.4(13) . .
C205 C206 C207 119.8(18) . .
C212 C207 C208 118.9(14) . .
C212 C207 C206 119.2(13) . .
C208 C207 C206 121.9(18) . .
C209 C208 C207 120.3(14) . .
C208 C209 C210 120.3(14) . .
C209 C210 C211 119.1(14) . .
C212 C211 C210 120.5(14) . .
C211 C212 C207 120.3(14) . .
C211 C212 C213 119.0(19) . .
C207 C212 C213 120.5(13) . .
C214 C213 C212 119.8(19) . .
C214 C213 C218 119.9(14) . .
C212 C213 C218 120.2(13) . .
C213 C214 C215 120.2(14) . .
C216 C215 C214 119.7(14) . .
C215 C216 C217 120.3(14) . .
C218 C217 C216 119.8(14) . .
C217 C218 C213 119.9(14) . .
C217 C218 C201 120.5(19) . .
C213 C218 C201 119.5(13) . .
C306 C301 C302 118.5(12) . .
C306 C301 C318 119.5(12) . .
C302 C301 C318 121.6(15) . .
C301 C302 C303 120.5(12) . .
C301 C302 N301 119.1(15) . .
C303 C302 N301 120.3(15) . .
C302 C303 C304 119.8(14) . .
C305 C304 C303 119.6(14) . .
C306 C305 C304 119.6(14) . .
C305 C306 C307 118.3(16) . .
C305 C306 C301 121.3(13) . .
C307 C306 C301 120.3(12) . .
C308 C307 C306 120.5(17) . .
C308 C307 C312 120.0(13) . .
C306 C307 C312 119.5(13) . .
C307 C308 C309 120.1(14) . .
C308 C309 C310 119.4(14) . .
C311 C310 C309 119.4(14) . .
C310 C311 C312 121.0(14) . .
C307 C312 C311 119.1(13) . .
C307 C312 C313 119.7(13) . .
C311 C312 C313 121.2(17) . .
C318 C313 C314 120.1(13) . .
C318 C313 C312 119.9(13) . .
C314 C313 C312 119.4(18) . .
C315 C314 C313 120.0(14) . .
C316 C315 C314 119.7(14) . .
C315 C316 C317 120.5(14) . .
C318 C317 C316 119.2(14) . .
C313 C318 C317 120.3(13) . .
C313 C318 C301 120.1(13) . .
C317 C318 C301 119.4(18) . .
O1A C1A C2A 122.6(8) . .
C3A C2A C7A 120.0 . .
C3A C2A C1A 121.0(10) . .
C7A C2A C1A 119.0(10) . .
C2A C3A C4A 120.0 . .
C5A C4A C3A 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A O2A 120.7(10) . .
C6A C5A O2A 119.3(10) . .
C7A C6A C5A 120.0 . .
C6A C7A C2A 120.0 . .
C8A O2A C5A 126.5(18) . .
O1B C1B C2B 119.6(5) . .
C3B C2B C7B 120.0 . .
C3B C2B C1B 119.6(7) . .
C7B C2B C1B 120.4(7) . .
C2B C3B C4B 120.0 . .
C5B C4B C3B 120.0 . .
C4B C5B C6B 120.0 . .
C4B C5B O2B 121.0(10) . .
C6B C5B O2B 119.0(10) . .
C5B C6B C7B 120.0 . .
C6B C7B C2B 120.0 . .
C8B O2B C5B 118(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Zn1 2.5560(11) .
I2 Zn1 2.5435(12) .
I3 Zn2 2.5317(12) .
I4 Zn2 2.5438(11) .
I5 Zn3 2.5586(11) .
I6 Zn3 2.5199(11) .
Zn1 N1 2.043(6) .
Zn1 N12 2.044(6) 2_564
Zn2 N6 2.045(6) .
Zn2 N7 2.061(6) .
Zn3 N5 2.043(6) 4
Zn3 N11 2.065(6) .
C1 N1 1.316(10) .
C1 C2 1.389(11) .
C2 C3 1.387(11) .
C3 C4 1.391(11) .
C3 C6 1.492(10) .
C4 C5 1.366(11) .
C5 N1 1.343(10) .
C6 N3 1.334(9) .
C6 N2 1.339(9) .
C7 N3 1.333(9) .
C7 N4 1.337(9) .
C7 C11 1.479(10) .
C8 N4 1.319(9) .
C8 N2 1.331(9) .
C8 C16 1.478(10) .
C9 N5 1.335(10) .
C9 C10 1.373(11) .
C10 C11 1.389(11) .
C11 C12 1.378(11) .
C12 C13 1.376(11) .
C13 N5 1.349(10) .
C14 N6 1.340(9) .
C14 C15 1.398(11) .
C15 C16 1.377(11) .
C16 C17 1.382(11) .
C17 C18 1.372(12) .
C18 N6 1.338(10) .
C19 N7 1.325(10) .
C19 C20 1.400(11) .
C20 C21 1.376(10) .
C21 C22 1.380(10) .
C21 C25 1.484(9) .
C22 C23 1.368(10) .
C23 N7 1.340(9) .
C24 N8 1.340(9) .
C24 N10 1.361(9) .
C24 C29 1.475(10) .
C25 N8 1.319(9) .
C25 N9 1.336(9) .
C26 N10 1.323(9) .
C26 N9 1.332(9) .
C26 C34 1.481(10) .
C27 N11 1.322(10) .
C27 C28 1.391(11) .
C28 C29 1.368(11) .
C29 C30 1.379(11) .
C30 C31 1.392(12) .
C31 N11 1.343(11) .
C32 N12 1.345(11) .
C32 C33 1.393(11) .
C33 C34 1.375(11) .
C34 C35 1.378(11) .
C35 C36 1.373(11) .
C36 N12 1.338(10) .
N5 Zn3 2.043(6) 4_455
N12 Zn1 2.044(6) 2_565
C101 C102 1.384(14) .
C101 C106 1.407(13) .
C101 C118 1.430(13) .
C102 C103 1.376(15) .
C102 N101 1.451(14) .
C103 C104 1.408(15) .
C104 C105 1.383(16) .
C105 C106 1.397(15) .
C106 C107 1.404(14) .
C107 C112 1.388(14) .
C107 C108 1.405(15) .
C108 C109 1.392(16) .
C109 C110 1.395(16) .
C110 C111 1.389(16) .
C111 C112 1.384(15) .
C112 C113 1.409(14) .
C113 C114 1.382(14) .
C113 C118 1.396(14) .
C114 C115 1.403(15) .
C115 C116 1.398(16) .
C116 C117 1.392(15) .
C117 C118 1.399(15) .
N101 C119 1.317(18) .
C119 C120 1.489(19) .
C120 C121 1.3900 .
C120 C125 1.3900 .
C121 C122 1.3900 .
C122 C123 1.3900 .
C123 O101 1.382(18) .
C123 C124 1.3900 .
C124 C125 1.3900 .
O101 C126 1.413(19) .
C201 C202 1.388(16) .
C201 C206 1.389(14) .
C201 C218 1.397(15) .
C202 C203 1.394(16) .
C202 N201 1.428(15) .
C203 C204 1.392(16) .
C204 C205 1.390(17) .
C205 C206 1.393(16) .
C206 C207 1.402(15) .
C207 C212 1.391(15) .
C207 C208 1.399(16) .
C208 C209 1.390(17) .
C209 C210 1.391(17) .
C210 C211 1.395(17) .
C211 C212 1.386(16) .
C212 C213 1.393(16) .
C213 C214 1.390(16) .
C213 C218 1.395(15) .
C214 C215 1.393(17) .
C215 C216 1.386(17) .
C216 C217 1.400(17) .
C217 C218 1.386(16) .
C301 C306 1.393(14) .
C301 C302 1.394(15) .
C301 C318 1.396(15) .
C302 C303 1.394(16) .
C302 N301 1.422(15) .
C303 C304 1.394(16) .
C304 C305 1.392(16) .
C305 C306 1.384(16) .
C306 C307 1.392(15) .
C307 C308 1.392(16) .
C307 C312 1.393(15) .
C308 C309 1.393(17) .
C309 C310 1.404(17) .
C310 C311 1.382(16) .
C311 C312 1.398(16) .
C312 C313 1.405(15) .
C313 C318 1.386(15) .
C313 C314 1.392(16) .
C314 C315 1.391(16) .
C315 C316 1.386(17) .
C316 C317 1.404(16) .
C317 C318 1.386(16) .
O1A C1A 1.2024 .
C1A C2A 1.506(11) .
C2A C3A 1.3900 .
C2A C7A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C5A C6A 1.3900 .
C5A O2A 1.470(12) .
C6A C7A 1.3900 .
O2A C8A 1.239(17) .
O1B C1B 0.9815 .
C1B C2B 1.527(11) .
C2B C3B 1.3900 .
C2B C7B 1.3900 .
C3B C4B 1.3900 .
C4B C5B 1.3900 .
C5B C6B 1.3900 .
C5B O2B 1.471(12) .
C6B C7B 1.3900 .
O2B C8B 1.242(19) .
