#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/33/4113311.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_4113311
loop_
_publ_author_name
'Osamu Ohmori'
'Masaki Kawano'
'Makoto Fujita'
_publ_section_title
;
 Crystal-to-Crystal Guest Exchange of Large Organic Molecules within a 3D
 Coordination Network
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16292
_journal_page_last               16293
_journal_paper_doi               10.1021/ja046478a
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C68.21 H63.9 I6 N12 Zn3'
_chemical_formula_weight         2009.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.318(3)
_cell_length_b                   14.8209(12)
_cell_length_c                   31.354(3)
_cell_measurement_reflns_used    6783
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     15999(2)
_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 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            93937
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_T_max  0.8044
_exptl_absorpt_correction_T_min  0.3874
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             7721
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         8.367
_refine_diff_density_min         -2.857
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         19512
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1726P)²+560.8419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2990
_refine_ls_wR_factor_ref         0.3457
_reflns_number_gt                11205
_reflns_number_total             19512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046478asi20040614_095526_2.cif
_cod_data_source_block           anth_4b
_cod_original_formula_sum        'C68.21 H63.90 I6 N12 Zn3'
_cod_database_code               4113311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4408(7) 1.0063(16) 0.4079(5) 0.103(9) Uani 1 1 d . . .
H1 H 0.4292 1.0400 0.3826 0.124 Uiso 1 1 calc R . .
C2 C 0.4721(7) 0.9582(16) 0.4069(6) 0.106(9) Uani 1 1 d . . .
H2 H 0.4838 0.9626 0.3825 0.127 Uiso 1 1 calc R . .
C3 C 0.4879(3) 0.9005(8) 0.4418(4) 0.036(3) Uani 1 1 d . . .
C4 C 0.4697(4) 0.9005(10) 0.4756(5) 0.053(4) Uani 1 1 d . . .
H4 H 0.4786 0.8618 0.5000 0.063 Uiso 1 1 calc R . .
C5 C 0.4380(4) 0.9572(9) 0.4746(5) 0.049(3) Uani 1 1 d . . .
H5 H 0.4260 0.9564 0.4989 0.059 Uiso 1 1 calc R . .
C6 C 0.3260(4) 0.9451(9) 0.3996(4) 0.048(3) Uani 1 1 d . . .
H6 H 0.3411 0.9140 0.4240 0.057 Uiso 1 1 calc R . .
C7 C 0.2962(4) 0.8985(8) 0.3716(4) 0.043(3) Uani 1 1 d . . .
H7 H 0.2909 0.8371 0.3768 0.051 Uiso 1 1 calc R . .
C8 C 0.2746(3) 0.9443(7) 0.3360(4) 0.033(2) Uani 1 1 d . . .
C9 C 0.2834(4) 1.0335(8) 0.3302(4) 0.045(3) Uani 1 1 d . . .
H9 H 0.2690 1.0664 0.3059 0.054 Uiso 1 1 calc R . .
C10 C 0.3133(4) 1.0746(8) 0.3599(4) 0.047(3) Uani 1 1 d . . .
H10 H 0.3189 1.1362 0.3557 0.056 Uiso 1 1 calc R . .
C11 C 0.2428(3) 0.8999(7) 0.3042(4) 0.034(2) Uani 1 1 d . . .
C12 C 0.2065(3) 0.7777(7) 0.2802(4) 0.034(2) Uani 1 1 d . . .
C13 C 0.1932(3) 0.9103(7) 0.2453(4) 0.034(2) Uani 1 1 d . . .
C14 C 0.1987(4) 0.6800(7) 0.2814(4) 0.039(3) Uani 1 1 d . . .
C15 C 0.2224(4) 0.6199(7) 0.3070(4) 0.040(3) Uani 1 1 d . . .
H15 H 0.2444 0.6407 0.3279 0.047 Uiso 1 1 calc R . .
C16 C 0.2146(4) 0.5282(8) 0.3028(5) 0.047(3) Uani 1 1 d . . .
H16 H 0.2324 0.4873 0.3201 0.056 Uiso 1 1 calc R . .
C17 C 0.1598(4) 0.5517(9) 0.2509(5) 0.057(4) Uani 1 1 d . . .
H17 H 0.1377 0.5281 0.2309 0.069 Uiso 1 1 calc R . .
C18 C 0.1655(4) 0.6451(8) 0.2524(5) 0.055(4) Uani 1 1 d . . .
H18 H 0.1474 0.6842 0.2342 0.067 Uiso 1 1 calc R . .
C19 C 0.1501(4) 0.2854(11) 0.3501(6) 0.061(4) Uani 1 1 d . . .
H19 H 0.1743 0.2549 0.3537 0.073 Uiso 1 1 calc R . .
C20 C 0.1272(4) 0.2716(11) 0.3803(6) 0.060(4) Uani 1 1 d . . .
H20 H 0.1361 0.2329 0.4046 0.072 Uiso 1 1 calc R . .
C21 C 0.0803(5) 0.3693(12) 0.3405(6) 0.068(5) Uani 1 1 d . . .
H21 H 0.0561 0.3998 0.3361 0.082 Uiso 1 1 calc R . .
C22 C 0.1053(5) 0.3797(12) 0.3117(7) 0.069(5) Uani 1 1 d . . .
H22 H 0.0970 0.4182 0.2872 0.082 Uiso 1 1 calc R . .
C23 C 0.1709(3) 0.9627(7) 0.2080(4) 0.034(2) Uani 1 1 d . . .
C24 C 0.1404(4) 0.9195(7) 0.1798(5) 0.052(4) Uani 1 1 d . . .
H24 H 0.1341 0.8583 0.1840 0.063 Uiso 1 1 calc R . .
C25 C 0.1194(5) 0.9698(9) 0.1451(5) 0.064(5) Uani 1 1 d . . .
H25 H 0.0987 0.9406 0.1254 0.077 Uiso 1 1 calc R . .
C26 C 0.1557(4) 1.0958(7) 0.1653(4) 0.039(3) Uani 1 1 d . . .
H26 H 0.1612 1.1573 0.1607 0.047 Uiso 1 1 calc R . .
C27 C 0.1785(4) 1.0509(7) 0.2004(4) 0.039(3) Uani 1 1 d . . .
H27 H 0.1994 1.0813 0.2192 0.047 Uiso 1 1 calc R . .
C28 C 0.0978(6) 0.9942(12) 0.0216(6) 0.075(5) Uani 1 1 d . . .
H28 H 0.1203 1.0308 0.0239 0.089 Uiso 1 1 calc R . .
C29 C 0.0934(6) 0.9200(11) -0.0064(6) 0.067(5) Uani 1 1 d . . .
H29 H 0.1119 0.9063 -0.0231 0.080 Uiso 1 1 calc R . .
C30 C 0.0611(4) 0.8679(8) -0.0086(4) 0.040(3) Uani 1 1 d . . .
C31 C 0.0345(4) 0.8899(9) 0.0162(4) 0.048(3) Uani 1 1 d . . .
H31 H 0.0121 0.8538 0.0151 0.057 Uiso 1 1 calc R . .
C32 C 0.0412(4) 0.9657(8) 0.0425(5) 0.052(4) Uani 1 1 d . . .
H32 H 0.0228 0.9814 0.0592 0.062 Uiso 1 1 calc R . .
C33 C 0.0548(3) 0.7848(7) -0.0378(4) 0.033(2) Uani 1 1 d . . .
C34 C 0.0681(3) 0.7020(8) -0.0921(4) 0.036(2) Uani 1 1 d . . .
C35 C 0.0211(3) 0.6592(8) -0.0599(4) 0.038(3) Uani 1 1 d . . .
C36 C 0.0930(4) 0.6880(8) -0.1244(4) 0.040(3) Uani 1 1 d . . .
I1 I 0.35735(3) 1.08424(9) 0.51218(3) 0.0655(3) Uani 1 1 d . . .
I2 I 0.39338(3) 1.23949(6) 0.40428(4) 0.0715(4) Uani 1 1 d . . .
I3 I 0.12669(3) 0.33728(7) 0.19326(4) 0.0610(3) Uani 1 1 d . . .
I4 I 0.23198(3) 0.26502(6) 0.29366(4) 0.0617(3) Uani 1 1 d . . .
I5 I 0.02778(4) 1.14577(8) 0.12521(4) 0.0790(4) Uani 1 1 d . . .
I6 I 0.12163(6) 1.23558(8) 0.05374(5) 0.1050(6) Uani 1 1 d . . .
N1 N 0.4243(3) 1.0105(7) 0.4425(3) 0.041(2) Uani 1 1 d . . .
N2 N 0.3341(3) 1.0314(6) 0.3936(3) 0.033(2) Uani 1 1 d . . .
N3 N 0.2232(3) 0.9508(6) 0.2718(3) 0.036(2) Uani 1 1 d . . .
N4 N 0.1829(3) 0.8245(6) 0.2488(3) 0.036(2) Uani 1 1 d . . .
N5 N 0.2363(3) 0.8113(6) 0.3101(3) 0.034(2) Uani 1 1 d . . .
N6 N 0.1260(3) 1.0557(7) 0.1374(3) 0.047(3) Uani 1 1 d . . .
N7 N 0.1834(3) 0.4951(7) 0.2758(4) 0.045(3) Uani 1 1 d . . .
N8 N 0.1386(3) 0.3411(7) 0.3160(4) 0.047(3) Uani 1 1 d . . .
N9 N 0.0720(4) 1.0167(8) 0.0455(4) 0.057(3) Uani 1 1 d . . .
N10 N 0.0766(3) 0.7753(6) -0.0656(3) 0.034(2) Uani 1 1 d . . .
N11 N 0.0406(3) 0.6460(7) -0.0909(4) 0.040(2) Uani 1 1 d . . .
N12 N 0.0271(3) 0.7275(7) -0.0312(3) 0.037(2) Uani 1 1 d . . .
Zn1 Zn 0.37724(4) 1.09428(9) 0.43966(5) 0.0417(4) Uani 1 1 d . . .
Zn2 Zn 0.17078(5) 0.35815(9) 0.26879(6) 0.0472(4) Uani 1 1 d . . .
Zn3 Zn 0.08590(6) 1.12243(10) 0.08980(5) 0.0617(6) Uani 1 1 d . . .
C1A C 0.1482(15) 0.589(4) 0.3834(18) 0.117(8) Uiso 0.393(16) 1 d PD A 1
H1A H 0.1488 0.5276 0.3928 0.141 Uiso 0.393(16) 1 calc PR A 1
C2A C 0.1696(14) 0.654(3) 0.3996(15) 0.117(8) Uiso 0.393(16) 1 d PD A 1
H2A H 0.1861 0.6255 0.4239 0.141 Uiso 0.393(16) 1 calc PR A 1
C3A C 0.1819(13) 0.726(4) 0.4037(15) 0.117(8) Uiso 0.393(16) 1 d PD A 1
C4A C 0.2067(15) 0.801(3) 0.4169(17) 0.117(8) Uiso 0.393(16) 1 d PD A 1
H4A H 0.2302 0.7754 0.4329 0.141 Uiso 0.393(16) 1 calc PR A 1
C5A C 0.2131(17) 0.886(4) 0.4180(19) 0.117(8) Uiso 0.393(16) 1 d PD A 1
C6A C 0.2417(17) 0.932(4) 0.443(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1
H6A H 0.2614 0.9040 0.4647 0.141 Uiso 0.393(16) 1 calc PR A 1
C7A C 0.2405(19) 1.030(4) 0.436(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1
H7A H 0.2563 1.0679 0.4571 0.141 Uiso 0.393(16) 1 calc PR A 1
C8A C 0.2200(18) 1.066(4) 0.403(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1
H8A H 0.2245 1.1272 0.3962 0.141 Uiso 0.393(16) 1 calc PR A 1
C9A C 0.1908(18) 1.018(4) 0.377(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1
H9A H 0.1722 1.0490 0.3554 0.141 Uiso 0.393(16) 1 calc PR A 1
C10A C 0.1874(17) 0.923(3) 0.3803(19) 0.117(8) Uiso 0.393(16) 1 d PD A 1
C11A C 0.1616(17) 0.864(4) 0.3542(19) 0.117(8) Uiso 0.393(16) 1 d PD A 1
H11A H 0.1446 0.8903 0.3295 0.141 Uiso 0.393(16) 1 calc PR A 1
C12A C 0.1576(17) 0.774(4) 0.3594(19) 0.117(8) Uiso 0.393(16) 1 d PD A 1
C13A C 0.1268(18) 0.723(4) 0.338(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1
H13A H 0.1079 0.7520 0.3157 0.141 Uiso 0.393(16) 1 calc PR A 1
C14A C 0.1212(19) 0.634(4) 0.345(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1
H14A H 0.1009 0.6011 0.3263 0.141 Uiso 0.393(16) 1 calc PR A 1
C1B C 0.144(3) 0.646(6) 0.365(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2
H1B H 0.1617 0.6098 0.3847 0.133 Uiso 0.155(16) 1 calc PR B 2
C2B C 0.146(2) 0.729(6) 0.355(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2
H2B H 0.1670 0.7475 0.3778 0.133 Uiso 0.155(16) 1 calc PR B 2
C3B C 0.138(2) 0.795(5) 0.337(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2
C4B C 0.134(3) 0.888(5) 0.325(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2
H4B H 0.1504 0.9171 0.3495 0.133 Uiso 0.155(16) 1 calc PR B 2
C5B C 0.121(3) 0.953(5) 0.299(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2
C6B C 0.134(3) 1.037(5) 0.300(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2
H6B H 0.1574 1.0565 0.3186 0.133 Uiso 0.155(16) 1 calc PR B 2
C7B C 0.109(4) 1.098(6) 0.268(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2
H7B H 0.1133 1.1610 0.2710 0.133 Uiso 0.155(16) 1 calc PR B 2
C8B C 0.084(4) 1.069(6) 0.237(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2
H8B H 0.0723 1.1091 0.2143 0.133 Uiso 0.155(16) 1 calc PR B 2
C9B C 0.071(3) 0.982(6) 0.237(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2
H9B H 0.0488 0.9645 0.2157 0.133 Uiso 0.155(16) 1 calc PR B 2
C10B C 0.091(3) 0.916(5) 0.266(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2
C11B C 0.087(3) 0.823(5) 0.265(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2
H11B H 0.0699 0.7981 0.2403 0.133 Uiso 0.155(16) 1 calc PR B 2
C12B C 0.103(3) 0.763(5) 0.297(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2
C13B C 0.092(3) 0.675(6) 0.300(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2
H13B H 0.0734 0.6509 0.2757 0.133 Uiso 0.155(16) 1 calc PR B 2
C14B C 0.105(3) 0.620(6) 0.334(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2
H14B H 0.0913 0.5681 0.3398 0.133 Uiso 0.155(16) 1 calc PR B 2
C1C C 0.2052(17) 0.940(4) 0.4784(19) 0.120(8) Uiso 0.369(16) 1 d PD C 3
H1C H 0.2075 0.9127 0.5064 0.144 Uiso 0.369(16) 1 calc PR C 3
C2C C 0.1750(15) 0.960(3) 0.4499(17) 0.120(8) Uiso 0.369(16) 1 d PD C 3
H2C H 0.1554 0.9403 0.4644 0.144 Uiso 0.369(16) 1 calc PR C 3
C3C C 0.1563(15) 0.986(3) 0.4182(17) 0.120(8) Uiso 0.369(16) 1 d PD C 3
C4C C 0.1243(14) 1.006(5) 0.3831(16) 0.120(8) Uiso 0.369(16) 1 d PD C 3
H4C H 0.1024 0.9853 0.3930 0.144 Uiso 0.369(16) 1 calc PR C 3
C5C C 0.1098(15) 1.038(5) 0.3450(19) 0.120(8) Uiso 0.369(16) 1 d PD C 3
C6C C 0.0730(16) 1.055(5) 0.327(2) 0.120(8) Uiso 0.369(16) 1 d PD C 3
H6C H 0.0523 1.0371 0.3397 0.144 Uiso 0.369(16) 1 calc PR C 3
C7C C 0.0663(18) 1.102(5) 0.284(2) 0.120(8) Uiso 0.369(16) 1 d PD C 3
H7C H 0.0407 1.1220 0.2714 0.144 Uiso 0.369(16) 1 calc PR C 3
C8C C 0.0923(18) 1.117(5) 0.265(2) 0.120(8) Uiso 0.369(16) 1 d PD C 3
H8C H 0.0860 1.1421 0.2362 0.144 Uiso 0.369(16) 1 calc PR C 3
C9C C 0.1301(17) 1.098(5) 0.2836(19) 0.120(8) Uiso 0.369(16) 1 d PD C 3
H9C H 0.1495 1.1113 0.2679 0.144 Uiso 0.369(16) 1 calc PR C 3
C10C C 0.1417(16) 1.058(5) 0.3254(18) 0.120(8) Uiso 0.369(16) 1 d PD C 3
C11C C 0.1786(16) 1.057(5) 0.3531(18) 0.120(8) Uiso 0.369(16) 1 d PD C 3
H11C H 0.1995 1.0745 0.3403 0.144 Uiso 0.369(16) 1 calc PR C 3
C12C C 0.1884(16) 1.034(4) 0.3961(19) 0.120(8) Uiso 0.369(16) 1 d PD C 3
C13C C 0.2261(17) 1.021(5) 0.419(2) 0.120(8) Uiso 0.369(16) 1 d PD C 3
H13C H 0.2461 1.0493 0.4080 0.144 Uiso 0.369(16) 1 calc PR C 3
C14C C 0.2367(16) 0.970(5) 0.456(2) 0.120(8) Uiso 0.369(16) 1 d PD C 3
H14C H 0.2631 0.9543 0.4667 0.144 Uiso 0.369(16) 1 calc PR C 3
C13S C 0.100(2) 1.055(7) 0.259(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7
H13D H 0.1224 1.0511 0.2837 0.236 Uiso 0.41(3) 1 calc PR D 7
H13E H 0.1092 1.0742 0.2327 0.236 Uiso 0.41(3) 1 calc PR D 7
C14S C 0.081(3) 0.963(6) 0.250(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7
H14D H 0.0979 0.9169 0.2684 0.236 Uiso 0.41(3) 1 calc PR D 7
H14E H 0.0780 0.9464 0.2191 0.236 Uiso 0.41(3) 1 calc PR D 7
C15S C 0.041(2) 0.970(6) 0.263(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7
H15A H 0.0236 1.0057 0.2400 0.236 Uiso 0.41(3) 1 calc PR D 7
H15B H 0.0300 0.9087 0.2623 0.236 Uiso 0.41(3) 1 calc PR D 7
C16S C 0.040(3) 1.011(6) 0.306(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7
H16A H 0.0127 1.0128 0.3099 0.236 Uiso 0.41(3) 1 calc PR D 7
H16B H 0.0554 0.9741 0.3301 0.236 Uiso 0.41(3) 1 calc PR D 7
C17S C 0.055(3) 1.101(6) 0.309(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7
H17A H 0.0750 1.1074 0.3362 0.236 Uiso 0.41(3) 1 calc PR D 7
H17B H 0.0340 1.1441 0.3092 0.236 Uiso 0.41(3) 1 calc PR D 7
C18S C 0.074(3) 1.123(5) 0.268(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7
H18A H 0.0532 1.1330 0.2419 0.236 Uiso 0.41(3) 1 calc PR D 7
H18B H 0.0889 1.1806 0.2744 0.236 Uiso 0.41(3) 1 calc PR D 7
C1S C 0.2953(13) 0.452(3) 0.4176(16) 0.23(2) Uiso 1 1 d D . .
H1S1 H 0.2941 0.4375 0.3865 0.278 Uiso 1 1 calc R . .
H1S2 H 0.3150 0.4996 0.4267 0.278 Uiso 1 1 calc R . .
C2S C 0.2562(10) 0.486(2) 0.4224(12) 0.159(13) Uiso 1 1 d D . .
H2S1 H 0.2467 0.5336 0.4005 0.191 Uiso 1 1 calc R . .
H2S2 H 0.2581 0.5115 0.4519 0.191 Uiso 1 1 calc R . .
C3S C 0.2277(9) 0.403(2) 0.4149(11) 0.142(11) Uiso 1 1 d D . .
H3S1 H 0.2026 0.4242 0.4202 0.170 Uiso 1 1 calc R . .
H3S2 H 0.2232 0.3866 0.3836 0.170 Uiso 1 1 calc R . .
C4S C 0.2388(9) 0.320(2) 0.4411(11) 0.138(11) Uiso 1 1 d D . .
H4S1 H 0.2398 0.3317 0.4724 0.166 Uiso 1 1 calc R . .
H4S2 H 0.2195 0.2716 0.4309 0.166 Uiso 1 1 calc R . .
C5S C 0.2762(12) 0.293(3) 0.4355(14) 0.188(17) Uiso 1 1 d D . .
H5S1 H 0.2736 0.2687 0.4055 0.225 Uiso 1 1 calc R . .
H5S2 H 0.2860 0.2431 0.4563 0.225 Uiso 1 1 calc R . .
C6S C 0.3071(10) 0.373(3) 0.4433(12) 0.160(13) Uiso 1 1 d D . .
H6S1 H 0.3125 0.3902 0.4746 0.191 Uiso 1 1 calc R . .
H6S2 H 0.3316 0.3506 0.4369 0.191 Uiso 1 1 calc R . .
C7S C 0.043(3) 0.823(6) 0.441(2) 0.15(2) Uiso 0.32(2) 1 d PD E 4
H7S1 H 0.0685 0.8359 0.4620 0.183 Uiso 0.32(2) 1 calc PR E 4
H7S2 H 0.0227 0.8286 0.4578 0.183 Uiso 0.32(2) 1 calc PR E 4
C8S C 0.037(2) 0.895(5) 0.406(3) 0.124(17) Uiso 0.32(2) 1 d PD E 4
H8S1 H 0.0587 0.8953 0.3910 0.149 Uiso 0.32(2) 1 calc PR E 4
H8S2 H 0.0349 0.9549 0.4191 0.149 Uiso 0.32(2) 1 calc PR E 4
C9S C -0.0019(19) 0.870(4) 0.373(2) 0.103(14) Uiso 0.32(2) 1 d PD E 4
H9S1 H -0.0232 0.9014 0.3832 0.124 Uiso 0.32(2) 1 calc PR E 4
H9S2 H -0.0007 0.8947 0.3446 0.124 Uiso 0.32(2) 1 calc PR E 4
C10S C -0.0133(18) 0.773(4) 0.367(3) 0.12(3) Uiso 0.32(2) 1 d PD E 4
H10A H -0.0313 0.7570 0.3859 0.138 Uiso 0.32(2) 1 calc PR E 4
H10B H -0.0270 0.7630 0.3361 0.138 Uiso 0.32(2) 1 calc PR E 4
C11S C 0.020(2) 0.716(5) 0.377(3) 0.133(19) Uiso 0.32(2) 1 d PD E 4
H11D H 0.0371 0.7289 0.3567 0.159 Uiso 0.32(2) 1 calc PR E 4
H11E H 0.0121 0.6524 0.3737 0.159 Uiso 0.32(2) 1 calc PR E 4
C12S C 0.044(3) 0.733(5) 0.426(3) 0.18(3) Uiso 0.32(2) 1 d PD E 4
H12A H 0.0335 0.6930 0.4461 0.212 Uiso 0.32(2) 1 calc PR E 4
H12B H 0.0715 0.7150 0.4283 0.212 Uiso 0.32(2) 1 calc PR E 4
C7T C 0.0824(15) 0.819(4) 0.425(2) 0.15(2) Uiso 0.46(2) 1 d PD F 5
H7T1 H 0.0895 0.8256 0.3962 0.183 Uiso 0.46(2) 1 calc PR F 5
H7T2 H 0.1030 0.8473 0.4474 0.183 Uiso 0.46(2) 1 calc PR F 5
C8T C 0.0445(16) 0.867(3) 0.423(2) 0.124(17) Uiso 0.46(2) 1 d PD F 5
H8T1 H 0.0459 0.9303 0.4137 0.149 Uiso 0.46(2) 1 calc PR F 5
H8T2 H 0.0381 0.8669 0.4526 0.149 Uiso 0.46(2) 1 calc PR F 5
C9T C 0.0134(13) 0.813(3) 0.3895(16) 0.103(14) Uiso 0.46(2) 1 d PD F 5
H9T1 H -0.0122 0.8420 0.3872 0.124 Uiso 0.46(2) 1 calc PR F 5
H9T2 H 0.0199 0.8175 0.3605 0.124 Uiso 0.46(2) 1 calc PR F 5
C10T C 0.0092(13) 0.715(3) 0.3992(18) 0.105(17) Uiso 0.46(2) 1 d PD F 5
H10C H -0.0003 0.7082 0.4264 0.126 Uiso 0.46(2) 1 calc PR F 5
H10D H -0.0099 0.6862 0.3751 0.126 Uiso 0.46(2) 1 calc PR F 5
C11T C 0.0460(15) 0.671(3) 0.404(2) 0.133(19) Uiso 0.46(2) 1 d PD F 5
H11F H 0.0518 0.6629 0.3749 0.159 Uiso 0.46(2) 1 calc PR F 5
H11G H 0.0443 0.6101 0.4167 0.159 Uiso 0.46(2) 1 calc PR F 5
C12T C 0.0808(17) 0.725(4) 0.435(2) 0.18(3) Uiso 0.46(2) 1 d PD F 5
H12C H 0.0786 0.7180 0.4653 0.212 Uiso 0.46(2) 1 calc PR F 5
H12D H 0.1056 0.6963 0.4319 0.212 Uiso 0.46(2) 1 calc PR F 5
C1D C -0.022(2) 0.325(4) 0.271(2) 0.143(8) Uiso 0.452(10) 1 d PD G 6
H1D H -0.0372 0.2920 0.2870 0.171 Uiso 0.452(10) 1 calc PR G 6
C2D C -0.0175(17) 0.410(4) 0.2689(19) 0.143(8) Uiso 0.452(10) 1 d PD . 6
H2D H -0.0338 0.4309 0.2872 0.171 Uiso 0.452(10) 1 calc PR G 6
C3D C -0.0058(15) 0.476(4) 0.2586(16) 0.143(8) Uiso 0.452(10) 1 d PD . 6
C4D C 0.0000 0.569(3) 0.2500 0.143(8) Uiso 0.90(2) 2 d SPD G 6
H4D H -0.0206 0.5966 0.2600 0.171 Uiso 0.452(10) 1 calc PR G 6
C5D C 0.0166(18) 0.636(4) 0.237(2) 0.143(8) Uiso 0.452(10) 1 d PD . 6
C6D C 0.0159(18) 0.723(3) 0.247(2) 0.143(8) Uiso 0.452(10) 1 d PD . 6
H6D H 0.0003 0.7456 0.2651 0.171 Uiso 0.452(10) 1 calc PR G 6
C7D C 0.0412(19) 0.781(4) 0.227(2) 0.143(8) Uiso 0.452(10) 1 d PD G 6
H7D H 0.0444 0.8425 0.2356 0.171 Uiso 0.452(10) 1 calc PR G 6
C8D C 0.0584(19) 0.753(4) 0.199(2) 0.143(8) Uiso 0.452(10) 1 d PD G 6
H8D H 0.0674 0.7937 0.1804 0.171 Uiso 0.452(10) 1 calc PR G 6
C9D C 0.0643(18) 0.662(4) 0.196(2) 0.143(8) Uiso 0.452(10) 1 d PD G 6
H9D H 0.0853 0.6414 0.1846 0.171 Uiso 0.452(10) 1 calc PR G 6
C10D C 0.0402(16) 0.597(3) 0.2101(18) 0.117(19) Uiso 0.452(10) 1 d PD G 6
C11D C 0.0421(18) 0.504(4) 0.209(2) 0.143(8) Uiso 0.452(10) 1 d PD . 6
H11H H 0.0602 0.4796 0.1939 0.171 Uiso 0.452(10) 1 calc PR G 6
C12D C 0.022(2) 0.442(4) 0.227(3) 0.143(8) Uiso 0.452(10) 1 d PD G 6
C13D C 0.021(2) 0.351(4) 0.220(3) 0.143(8) Uiso 0.452(10) 1 d PD G 6
H13F H 0.0355 0.3281 0.2001 0.171 Uiso 0.452(10) 1 calc PR G 6
C14D C 0.003(3) 0.290(3) 0.240(3) 0.143(8) Uiso 0.452(10) 1 d PD G 6
H14F H 0.0048 0.2267 0.2357 0.171 Uiso 0.452(10) 1 calc PR G 6
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'
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
C2 C1 N1 124.1(13) . .
C1 C2 C3 120.0(16) . .
C4 C3 C2 115.7(13) . .
C4 C3 C35 123.0(11) . 8_566
C2 C3 C35 121.2(13) . 8_566
C3 C4 C5 120.0(12) . .
N1 C5 C4 123.2(13) . .
N2 C6 C7 122.8(11) . .
C8 C7 C6 117.9(11) . .
C9 C8 C7 118.6(10) . .
C9 C8 C11 119.8(10) . .
C7 C8 C11 121.6(10) . .
C8 C9 C10 119.6(11) . .
N2 C10 C9 122.2(11) . .
N3 C11 N5 125.3(10) . .
N3 C11 C8 116.8(10) . .
N5 C11 C8 117.8(10) . .
N4 C12 N5 126.0(9) . .
N4 C12 C14 116.0(10) . .
N5 C12 C14 118.0(10) . .
N3 C13 N4 124.8(10) . .
N3 C13 C23 117.8(10) . .
N4 C13 C23 117.3(10) . .
C15 C14 C18 117.1(10) . .
C15 C14 C12 124.4(11) . .
C18 C14 C12 118.4(10) . .
C14 C15 C16 120.3(12) . .
N7 C16 C15 122.8(12) . .
N7 C17 C18 123.1(13) . .
C17 C18 C14 118.4(12) . .
N8 C19 C20 121.0(13) . .
C36 C20 C19 120.7(13) 6_566 .
C36 C21 C22 116.2(15) 6_566 .
N8 C22 C21 125.1(16) . .
C27 C23 C24 118.9(10) . .
C27 C23 C13 123.5(10) . .
C24 C23 C13 117.6(10) . .
C25 C24 C23 117.0(11) . .
N6 C25 C24 125.0(12) . .
N6 C26 C27 122.4(11) . .
C23 C27 C26 120.0(11) . .
N9 C28 C29 123.4(15) . .
C30 C29 C28 117.1(17) . .
C29 C30 C31 120.0(12) . .
C29 C30 C33 119.9(13) . .
C31 C30 C33 120.1(11) . .
C32 C31 C30 118.7(14) . .
N9 C32 C31 122.7(16) . .
N10 C33 N12 126.7(10) . .
N10 C33 C30 117.7(10) . .
N12 C33 C30 115.6(11) . .
N11 C34 N10 124.4(11) . .
N11 C34 C36 119.5(11) . .
N10 C34 C36 116.2(10) . .
N11 C35 N12 125.0(10) . .
N11 C35 C3 118.9(10) . 8_465
N12 C35 C3 115.9(11) . 8_465
C20 C36 C21 119.4(14) 6_565 6_565
C20 C36 C34 121.3(12) 6_565 .
C21 C36 C34 119.3(12) 6_565 .
C5 N1 C1 116.6(12) . .
C5 N1 Zn1 124.3(10) . .
C1 N1 Zn1 119.0(8) . .
C10 N2 C6 118.9(10) . .
C10 N2 Zn1 122.3(8) . .
C6 N2 Zn1 118.7(8) . .
C11 N3 C13 115.4(10) . .
C13 N4 C12 114.7(9) . .
C12 N5 C11 113.4(9) . .
C25 N6 C26 116.7(10) . .
C25 N6 Zn3 118.0(9) . .
C26 N6 Zn3 124.6(8) . .
C17 N7 C16 118.2(11) . .
C17 N7 Zn2 117.9(9) . .
C16 N7 Zn2 123.8(9) . .
C22 N8 C19 117.5(14) . .
C22 N8 Zn2 120.4(11) . .
C19 N8 Zn2 121.9(10) . .
C32 N9 C28 118.2(13) . .
C32 N9 Zn3 123.4(12) . .
C28 N9 Zn3 118.1(11) . .
C33 N10 C34 114.5(10) . .
C34 N11 C35 116.5(10) . .
C35 N12 C33 112.6(10) . .
N1 Zn1 N2 102.7(4) . .
N1 Zn1 I1 108.0(3) . .
N2 Zn1 I1 106.9(3) . .
N1 Zn1 I2 105.8(3) . .
N2 Zn1 I2 106.1(3) . .
I1 Zn1 I2 125.17(7) . .
N8 Zn2 N7 100.5(4) . .
N8 Zn2 I4 106.2(3) . .
N7 Zn2 I4 110.6(3) . .
N8 Zn2 I3 109.3(4) . .
N7 Zn2 I3 106.8(3) . .
I4 Zn2 I3 121.49(7) . .
N6 Zn3 N9 98.2(4) . .
N6 Zn3 I6 108.2(4) . .
N9 Zn3 I6 105.6(4) . .
N6 Zn3 I5 103.8(4) . .
N9 Zn3 I5 107.4(4) . .
I6 Zn3 I5 129.42(8) . .
C2A C1A C14A 101(4) . .
C3A C2A C1A 159(5) . .
C2A C3A C4A 162(5) . .
C2A C3A C12A 101(4) . .
C4A C3A C12A 95(3) . .
C5A C4A C3A 151(4) . .
C4A C5A C6A 129(5) . .
C4A C5A C10A 106(4) . .
C6A C5A C10A 124(5) . .
C5A C6A C7A 115(5) . .
C8A C7A C6A 123(5) . .
C7A C8A C9A 120(5) . .
C8A C9A C10A 123(5) . .
C11A C10A C9A 129(5) . .
C11A C10A C5A 117(4) . .
C9A C10A C5A 113(4) . .
C12A C11A C10A 128(5) . .
C11A C12A C13A 125(5) . .
C11A C12A C3A 119(4) . .
C13A C12A C3A 113(4) . .
C14A C13A C12A 125(5) . .
C13A C14A C1A 118(5) . .
C2B C1B C14B 101(5) . .
C3B C2B C1B 159(5) . .
C2B C3B C4B 164(5) . .
C2B C3B C12B 101(4) . .
C4B C3B C12B 94(4) . .
C5B C4B C3B 154(5) . .
C4B C5B C6B 129(5) . .
C4B C5B C10B 106(4) . .
C6B C5B C10B 124(5) . .
C5B C6B C7B 115(5) . .
C8B C7B C6B 122(5) . .
C7B C8B C9B 121(6) . .
C8B C9B C10B 122(5) . .
C11B C10B C9B 130(5) . .
C11B C10B C5B 117(5) . .
C9B C10B C5B 113(5) . .
C12B C11B C10B 128(5) . .
C11B C12B C13B 126(5) . .
C11B C12B C3B 120(5) . .
C13B C12B C3B 114(5) . .
C14B C13B C12B 125(5) . .
C13B C14B C1B 117(5) . .
C2C C1C C14C 101(4) . .
C3C C2C C1C 159(5) . .
C2C C3C C4C 163(5) . .
C2C C3C C12C 102(4) . .
C4C C3C C12C 95(4) . .
C5C C4C C3C 152(4) . .
C4C C5C C6C 129(5) . .
C4C C5C C10C 107(4) . .
C6C C5C C10C 125(5) . .
C5C C6C C7C 115(5) . .
C8C C7C C6C 123(5) . .
C7C C8C C9C 121(5) . .
C8C C9C C10C 123(5) . .
C11C C10C C9C 128(5) . .
C11C C10C C5C 117(4) . .
C9C C10C C5C 113(4) . .
C12C C11C C10C 128(5) . .
C11C C12C C13C 124(5) . .
C11C C12C C3C 119(5) . .
C13C C12C C3C 114(4) . .
C14C C13C C12C 125(5) . .
C13C C14C C1C 118(5) . .
C18S C13S C14S 114(4) . .
C13S C14S C15S 106(3) . .
C16S C15S C14S 118(4) . .
C17S C16S C15S 110(3) . .
C16S C17S C18S 112(3) . .
C13S C18S C17S 114(4) . .
C6S C1S C2S 112(4) . .
C1S C2S C3S 107(3) . .
C4S C3S C2S 119(3) . .
C5S C4S C3S 108(3) . .
C4S C5S C6S 113(3) . .
C1S C6S C5S 115(3) . .
C12S C7S C8S 116(4) . .
C7S C8S C9S 106(3) . .
C10S C9S C8S 119(3) . .
C11S C10S C9S 110(3) . .
C10S C11S C12S 111(4) . .
C7S C12S C11S 115(4) . .
C12T C7T C8T 113(4) . .
C7T C8T C9T 105(3) . .
C10T C9T C8T 116(3) . .
C11T C10T C9T 110(3) . .
C10T C11T C12T 114(3) . .
C7T C12T C11T 115(4) . .
C2D C1D C14D 102(4) . .
C3D C2D C1D 157(5) . .
C3D C2D C2D 60(3) . 2
C1D C2D C2D 98(3) . 2
C2D C3D C4D 164(4) . .
C2D C3D C12D 102(4) . .
C4D C3D C12D 93(3) . .
C2D C3D C11D 72(4) . 2
C4D C3D C11D 92(3) . 2
C12D C3D C11D 172(4) . 2
C5D C4D C3D 156(4) . .
C4D C5D C6D 131(5) . .
C4D C5D C10D 104(4) . .
C6D C5D C10D 125(5) . .
C4D C5D C6D 95(4) . 2
C6D C5D C6D 39(4) . 2
C10D C5D C6D 156(5) . 2
C5D C6D C7D 115(5) . .
C5D C6D C5D 56(4) . 2
C7D C6D C5D 170(5) . 2
C8D C7D C6D 122(5) . .
C7D C8D C9D 119(5) . .
C8D C9D C10D 122(5) . .
C11D C10D C9D 129(5) . .
C11D C10D C5D 117(4) . .
C9D C10D C5D 112(4) . .
C12D C11D C10D 129(5) . .
C12D C11D C3D 30(3) . 2
C10D C11D C3D 100(4) . 2
C11D C12D C13D 127(5) . .
C11D C12D C3D 119(4) . .
C13D C12D C3D 114(4) . .
C14D C13D C12D 125(5) . .
C13D C14D C1D 118(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.32(2) .
C1 N1 1.34(2) .
C2 C3 1.403(17) .
C3 C4 1.356(19) .
C3 C35 1.479(16) 8_566
C4 C5 1.395(19) .
C5 N1 1.288(16) .
C6 N2 1.333(16) .
C6 C7 1.393(17) .
C7 C8 1.381(15) .
C8 C9 1.378(16) .
C8 C11 1.479(15) .
C9 C10 1.383(17) .
C10 N2 1.312(15) .
C11 N3 1.329(14) .
C11 N5 1.354(14) .
C12 N4 1.336(14) .
C12 N5 1.338(14) .
C12 C14 1.476(14) .
C13 N3 1.333(14) .
C13 N4 1.335(14) .
C13 C23 1.475(15) .
C14 C15 1.355(16) .
C14 C18 1.414(17) .
C15 C16 1.388(17) .
C16 N7 1.325(17) .
C17 N7 1.311(18) .
C17 C18 1.399(17) .
C19 N8 1.340(19) .
C19 C20 1.39(2) .
C20 C36 1.325(19) 6_566
C21 C36 1.38(2) 6_566
C21 C22 1.40(2) .
C22 N8 1.289(19) .
C23 C27 1.365(16) .
C23 C24 1.391(15) .
C24 C25 1.389(17) .
C25 N6 1.326(17) .
C26 N6 1.344(15) .
C26 C27 1.380(16) .
C28 N9 1.34(2) .
C28 C29 1.39(2) .
C29 C30 1.36(2) .
C30 C31 1.39(2) .
C30 C33 1.520(15) .
C31 C32 1.382(17) .
C32 N9 1.31(2) .
C33 N10 1.293(16) .
C33 N12 1.347(16) .
C34 N11 1.283(15) .
C34 N10 1.359(15) .
C34 C36 1.498(18) .
C35 N11 1.327(17) .
C35 N12 1.339(15) .
C35 C3 1.479(16) 8_465
C36 C20 1.325(19) 6_565
C36 C21 1.38(2) 6_565
I1 Zn1 2.530(2) .
I2 Zn1 2.5434(19) .
I3 Zn2 2.546(2) .
I4 Zn2 2.5364(19) .
I5 Zn3 2.566(3) .
I6 Zn3 2.514(3) .
N1 Zn1 2.059(10) .
N2 Zn1 2.074(9) .
N6 Zn3 2.067(10) .
N7 Zn2 2.079(10) .
N8 Zn2 2.071(11) .
N9 Zn3 2.079(12) .
C1A C2A 1.27(6) .
C1A C14A 1.52(6) .
C2A C3A 1.14(5) .
C3A C4A 1.42(5) .
C3A C12A 1.62(6) .
C4A C5A 1.28(5) .
C5A C6A 1.33(6) .
C5A C10A 1.43(6) .
C6A C7A 1.47(6) .
C7A C8A 1.24(6) .
C8A C9A 1.37(6) .
C9A C10A 1.41(6) .
C10A C11A 1.39(6) .
C11A C12A 1.36(6) .
C12A C13A 1.38(6) .
C13A C14A 1.36(6) .
C1B C2B 1.27(6) .
C1B C14B 1.52(6) .
C2B C3B 1.14(6) .
C3B C4B 1.42(5) .
C3B C12B 1.62(6) .
C4B C5B 1.28(5) .
C5B C6B 1.32(6) .
C5B C10B 1.43(6) .
C6B C7B 1.47(6) .
C7B C8B 1.23(6) .
C8B C9B 1.37(6) .
C9B C10B 1.41(6) .
C10B C11B 1.39(6) .
C11B C12B 1.35(6) .
C12B C13B 1.37(6) .
C13B C14B 1.36(6) .
C1C C2C 1.26(6) .
C1C C14C 1.52(6) .
C2C C3C 1.14(5) .
C3C C4C 1.42(5) .
C3C C12C 1.62(6) .
C4C C5C 1.28(5) .
C5C C6C 1.32(6) .
C5C C10C 1.43(6) .
C6C C7C 1.47(6) .
C7C C8C 1.23(6) .
C8C C9C 1.37(6) .
C9C C10C 1.41(6) .
C10C C11C 1.40(6) .
C11C C12C 1.36(6) .
C12C C13C 1.38(6) .
C13C C14C 1.35(6) .
C13S C18S 1.43(5) .
C13S C14S 1.51(5) .
C14S C15S 1.57(4) .
C15S C16S 1.49(4) .
C16S C17S 1.42(4) .
C17S C18S 1.60(5) .
C1S C6S 1.42(4) .
C1S C2S 1.51(4) .
C2S C3S 1.57(4) .
C3S C4S 1.49(3) .
C4S C5S 1.43(4) .
C5S C6S 1.60(4) .
C7S C12S 1.42(5) .
C7S C8S 1.51(5) .
C8S C9S 1.56(4) .
C9S C10S 1.49(4) .
C10S C11S 1.43(4) .
C11S C12S 1.60(5) .
C7T C12T 1.43(5) .
C7T C8T 1.51(5) .
C8T C9T 1.57(4) .
C9T C10T 1.50(4) .
C10T C11T 1.43(4) .
C11T C12T 1.59(5) .
C1D C2D 1.27(6) .
C1D C14D 1.52(6) .
C2D C3D 1.14(5) .
C2D C2D 1.89(11) 2
C3D C4D 1.42(5) .
C3D C12D 1.62(6) .
C3D C11D 1.85(8) 2
C4D C5D 1.27(5) .
C5D C6D 1.32(5) .
C5D C10D 1.43(6) .
C5D C6D 1.87(7) 2
C6D C7D 1.48(6) .
C6D C5D 1.87(7) 2
C7D C8D 1.23(6) .
C8D C9D 1.37(6) .
C9D C10D 1.41(6) .
C10D C11D 1.39(6) .
C11D C12D 1.35(6) .
C11D C3D 1.85(8) 2
C12D C13D 1.37(6) .
C13D C14D 1.36(6) .
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 C3 6(4) . .
C1 C2 C3 C4 -2(3) . .
C1 C2 C3 C35 175(2) . 8_566
C2 C3 C4 C5 -2(2) . .
C35 C3 C4 C5 -178.5(13) 8_566 .
C3 C4 C5 N1 1(2) . .
N2 C6 C7 C8 1(2) . .
C6 C7 C8 C9 0(2) . .
C6 C7 C8 C11 179.2(12) . .
C7 C8 C9 C10 0(2) . .
C11 C8 C9 C10 -179.8(13) . .
C8 C9 C10 N2 1(2) . .
C9 C8 C11 N3 -2.2(18) . .
C7 C8 C11 N3 178.2(12) . .
C9 C8 C11 N5 177.2(12) . .
C7 C8 C11 N5 -2.4(18) . .
N4 C12 C14 C15 171.0(13) . .
N5 C12 C14 C15 -9(2) . .
N4 C12 C14 C18 -5.5(19) . .
N5 C12 C14 C18 174.9(13) . .
C18 C14 C15 C16 3(2) . .
C12 C14 C15 C16 -173.7(13) . .
C14 C15 C16 N7 -3(2) . .
N7 C17 C18 C14 1(3) . .
C15 C14 C18 C17 -2(2) . .
C12 C14 C18 C17 174.8(15) . .
N8 C19 C20 C36 1(3) . 6_566
C36 C21 C22 N8 -1(3) 6_566 .
N3 C13 C23 C27 -2.6(19) . .
N4 C13 C23 C27 -179.6(13) . .
N3 C13 C23 C24 178.2(13) . .
N4 C13 C23 C24 1.2(18) . .
C27 C23 C24 C25 0(2) . .
C13 C23 C24 C25 179.4(14) . .
C23 C24 C25 N6 -1(3) . .
C24 C23 C27 C26 1(2) . .
C13 C23 C27 C26 -178.5(12) . .
N6 C26 C27 C23 -1(2) . .
N9 C28 C29 C30 -1(3) . .
C28 C29 C30 C31 0(2) . .
C28 C29 C30 C33 -178.8(14) . .
C29 C30 C31 C32 0.7(19) . .
C33 C30 C31 C32 179.6(11) . .
C30 C31 C32 N9 -1.0(19) . .
C29 C30 C33 N10 -12.4(17) . .
C31 C30 C33 N10 168.6(11) . .
C29 C30 C33 N12 166.6(13) . .
C31 C30 C33 N12 -12.4(15) . .
N11 C34 C36 C20 -162.2(14) . 6_565
N10 C34 C36 C20 17.9(18) . 6_565
N11 C34 C36 C21 16.8(19) . 6_565
N10 C34 C36 C21 -163.0(13) . 6_565
C4 C5 N1 C1 3(3) . .
C4 C5 N1 Zn1 179.4(12) . .
C2 C1 N1 C5 -7(4) . .
C2 C1 N1 Zn1 177(2) . .
C9 C10 N2 C6 0(2) . .
C9 C10 N2 Zn1 -177.3(11) . .
C7 C6 N2 C10 0(2) . .
C7 C6 N2 Zn1 176.7(11) . .
N5 C11 N3 C13 4.6(18) . .
C8 C11 N3 C13 -176.0(11) . .
N4 C13 N3 C11 -1.7(18) . .
C23 C13 N3 C11 -178.5(11) . .
N3 C13 N4 C12 -3.6(19) . .
C23 C13 N4 C12 173.2(11) . .
N5 C12 N4 C13 6.9(19) . .
C14 C12 N4 C13 -172.7(11) . .
N4 C12 N5 C11 -4.4(18) . .
C14 C12 N5 C11 175.2(11) . .
N3 C11 N5 C12 -1.8(18) . .
C8 C11 N5 C12 178.8(11) . .
C24 C25 N6 C26 1(3) . .
C24 C25 N6 Zn3 -170.5(15) . .
C27 C26 N6 C25 0(2) . .
C27 C26 N6 Zn3 170.7(11) . .
C18 C17 N7 C16 -2(2) . .
C18 C17 N7 Zn2 -179.3(14) . .
C15 C16 N7 C17 3(2) . .
C15 C16 N7 Zn2 -179.9(11) . .
C21 C22 N8 C19 1(3) . .
C21 C22 N8 Zn2 176.7(15) . .
C20 C19 N8 C22 -2(2) . .
C20 C19 N8 Zn2 -176.9(13) . .
C31 C32 N9 C28 0(2) . .
C31 C32 N9 Zn3 -173.1(10) . .
C29 C28 N9 C32 1(3) . .
C29 C28 N9 Zn3 174.4(14) . .
N12 C33 N10 C34 4.2(16) . .
C30 C33 N10 C34 -176.9(10) . .
N11 C34 N10 C33 1.0(17) . .
C36 C34 N10 C33 -179.2(10) . .
N10 C34 N11 C35 -4.0(18) . .
C36 C34 N11 C35 176.1(11) . .
N12 C35 N11 C34 2.5(19) . .
C3 C35 N11 C34 177.2(11) 8_465 .
N11 C35 N12 C33 1.9(18) . .
C3 C35 N12 C33 -173.0(10) 8_465 .
N10 C33 N12 C35 -5.5(16) . .
C30 C33 N12 C35 175.6(10) . .
C5 N1 Zn1 N2 -107.0(12) . .
C1 N1 Zn1 N2 69.0(16) . .
C5 N1 Zn1 I1 5.7(12) . .
C1 N1 Zn1 I1 -178.2(15) . .
C5 N1 Zn1 I2 141.9(11) . .
C1 N1 Zn1 I2 -42.1(16) . .
C10 N2 Zn1 N1 -128.4(11) . .
C6 N2 Zn1 N1 54.7(11) . .
C10 N2 Zn1 I1 118.0(10) . .
C6 N2 Zn1 I1 -58.8(10) . .
C10 N2 Zn1 I2 -17.6(11) . .
C6 N2 Zn1 I2 165.5(10) . .
C22 N8 Zn2 N7 66.0(14) . .
C19 N8 Zn2 N7 -118.7(12) . .
C22 N8 Zn2 I4 -178.8(12) . .
C19 N8 Zn2 I4 -3.6(13) . .
C22 N8 Zn2 I3 -46.1(13) . .
C19 N8 Zn2 I3 129.2(12) . .
C17 N7 Zn2 N8 -92.7(12) . .
C16 N7 Zn2 N8 89.9(12) . .
C17 N7 Zn2 I4 155.4(11) . .
C16 N7 Zn2 I4 -22.0(12) . .
C17 N7 Zn2 I3 21.3(12) . .
C16 N7 Zn2 I3 -156.1(11) . .
C25 N6 Zn3 N9 -37.4(14) . .
C26 N6 Zn3 N9 152.1(12) . .
C25 N6 Zn3 I6 -146.9(12) . .
C26 N6 Zn3 I6 42.6(12) . .
C25 N6 Zn3 I5 72.8(13) . .
C26 N6 Zn3 I5 -97.6(12) . .
C32 N9 Zn3 N6 98.5(11) . .
C28 N9 Zn3 N6 -75.1(13) . .
C32 N9 Zn3 I6 -150.0(10) . .
C28 N9 Zn3 I6 36.4(12) . .
C32 N9 Zn3 I5 -8.8(11) . .
C28 N9 Zn3 I5 177.6(11) . .
C14A C1A C2A C3A -1(4) . .
C1A C2A C3A C4A -163(11) . .
C1A C2A C3A C12A -6(3) . .
C2A C3A C4A C5A -174(8) . .
C12A C3A C4A C5A 29(13) . .
C3A C4A C5A C6A 166(9) . .
C3A C4A C5A C10A -25(15) . .
C4A C5A C6A C7A 180(7) . .
C10A C5A C6A C7A 12(10) . .
C5A C6A C7A C8A -14(11) . .
C6A C7A C8A C9A 14(11) . .
C7A C8A C9A C10A -12(11) . .
C8A C9A C10A C11A -174(7) . .
C8A C9A C10A C5A 9(10) . .
C4A C5A C10A C11A 3(9) . .
C6A C5A C10A C11A 173(7) . .
C4A C5A C10A C9A 180(6) . .
C6A C5A C10A C9A -10(10) . .
C9A C10A C11A C12A -177(7) . .
C5A C10A C11A C12A -1(11) . .
C10A C11A C12A C13A 167(7) . .
C10A C11A C12A C3A 7(10) . .
C2A C3A C12A C11A 174(5) . .
C4A C3A C12A C11A -13(6) . .
C2A C3A C12A C13A 12(5) . .
C4A C3A C12A C13A -175(5) . .
C11A C12A C13A C14A -175(7) . .
C3A C12A C13A C14A -15(10) . .
C12A C13A C14A C1A 7(11) . .
C2A C1A C14A C13A 1(7) . .
C14B C1B C2B C3B -10(5) . .
C1B C2B C3B C4B 163(22) . .
C1B C2B C3B C12B -4(5) . .
C2B C3B C4B C5B -177(14) . .
C12B C3B C4B C5B -9(27) . .
C3B C4B C5B C6B -163(20) . .
C3B C4B C5B C10B 10(30) . .
C4B C5B C6B C7B -174(13) . .
C10B C5B C6B C7B 14(17) . .
C5B C6B C7B C8B -15(17) . .
C6B C7B C8B C9B 14(19) . .
C7B C8B C9B C10B -11(19) . .
C8B C9B C10B C11B -170(13) . .
C8B C9B C10B C5B 9(17) . .
C4B C5B C10B C11B -7(15) . .
C6B C5B C10B C11B 167(12) . .
C4B C5B C10B C9B 174(11) . .
C6B C5B C10B C9B -12(17) . .
C9B C10B C11B C12B -171(13) . .
C5B C10B C11B C12B 10(19) . .
C10B C11B C12B C13B 165(13) . .
C10B C11B C12B C3B -10(18) . .
C2B C3B C12B C11B -177(9) . .
C4B C3B C12B C11B 6(12) . .
C2B C3B C12B C13B 7(10) . .
C4B C3B C12B C13B -170(10) . .
C11B C12B C13B C14B -170(12) . .
C3B C12B C13B C14B 5(15) . .
C12B C13B C14B C1B -21(16) . .
C2B C1B C14B C13B 21(10) . .
C14C C1C C2C C3C 0(4) . .
C1C C2C C3C C4C 168(13) . .
C1C C2C C3C C12C -9(3) . .
C2C C3C C4C C5C -173(9) . .
C12C C3C C4C C5C 5(16) . .
C3C C4C C5C C6C -168(11) . .
C3C C4C C5C C10C 9(18) . .
C4C C5C C6C C7C 173(8) . .
C10C C5C C6C C7C -4(12) . .
C5C C6C C7C C8C 8(12) . .
C6C C7C C8C C9C -6(13) . .
C7C C8C C9C C10C 1(13) . .
C8C C9C C10C C11C -161(8) . .
C8C C9C C10C C5C 2(11) . .
C4C C5C C10C C11C -12(9) . .
C6C C5C C10C C11C 165(8) . .
C4C C5C C10C C9C -178(7) . .
C6C C5C C10C C9C 0(11) . .
C9C C10C C11C C12C 167(8) . .
C5C C10C C11C C12C 4(11) . .
C10C C11C C12C C13C 169(7) . .
C10C C11C C12C C3C 12(11) . .
C2C C3C C12C C11C 165(5) . .
C4C C3C C12C C11C -14(7) . .
C2C C3C C12C C13C 6(6) . .
C4C C3C C12C C13C -173(6) . .
C11C C12C C13C C14C -156(8) . .
C3C C12C C13C C14C 2(10) . .
C12C C13C C14C C1C -12(11) . .
C2C C1C C14C C13C 11(7) . .
C18S C13S C14S C15S -10(11) . .
C13S C14S C15S C16S -49(9) . .
C14S C15S C16S C17S 58(8) . .
C15S C16S C17S C18S -8(12) . .
C14S C13S C18S C17S 56(8) . .
C16S C17S C18S C13S -47(10) . .
C6S C1S C2S C3S -50(5) . .
C1S C2S C3S C4S 53(4) . .
C2S C3S C4S C5S -54(4) . .
C3S C4S C5S C6S 50(4) . .
C2S C1S C6S C5S 53(5) . .
C4S C5S C6S C1S -54(5) . .
C12S C7S C8S C9S 56(7) . .
C7S C8S C9S C10S -31(9) . .
C8S C9S C10S C11S -25(10) . .
C9S C10S C11S C12S 57(6) . .
C8S C7S C12S C11S -26(11) . .
C10S C11S C12S C7S -34(10) . .
C12T C7T C8T C9T -55(6) . .
C7T C8T C9T C10T 58(5) . .
C8T C9T C10T C11T -56(5) . .
C9T C10T C11T C12T 47(6) . .
C8T C7T C12T C11T 53(6) . .
C10T C11T C12T C7T -48(7) . .
C14D C1D C2D C3D -2(4) . .
C14D C1D C2D C2D -2(4) . 2
C1D C2D C3D C4D 163(10) . .
C2D C2D C3D C4D 163(12) 2 .
C1D C2D C3D C12D 0(4) . .
C2D C2D C3D C12D 0(5) 2 .
C1D C2D C3D C11D 175(4) . 2
C2D C2D C3D C11D 175(6) 2 2
C2D C3D C4D C5D -179(100) . .
C12D C3D C4D C5D -16(10) . .
C11D C3D C4D C5D 170(9) 2 .
C3D C4D C5D C6D -159(8) . .
C3D C4D C5D C10D 16(13) . .
C3D C4D C5D C6D -177(8) . 2
C4D C5D C6D C7D 176(7) . .
C10D C5D C6D C7D 2(11) . .
C6D C5D C6D C7D -154(13) 2 .
C4D C5D C6D C5D -10(4) . 2
C10D C5D C6D C5D 176(11) . 2
C6D C5D C6D C5D 21(9) 2 2
C5D C6D C7D C8D 8(11) . .
C5D C6D C7D C8D -21(37) 2 .
C6D C7D C8D C9D -20(11) . .
C7D C8D C9D C10D 25(11) . .
C8D C9D C10D C11D 180(7) . .
C8D C9D C10D C5D -15(9) . .
C4D C5D C10D C11D -6(8) . .
C6D C5D C10D C11D 169(7) . .
C6D C5D C10D C11D -150(11) 2 .
C4D C5D C10D C9D -173(5) . .
C6D C5D C10D C9D 2(10) . .
C6D C5D C10D C9D 43(15) 2 .
C9D C10D C11D C12D 171(8) . .
C5D C10D C11D C12D 7(12) . .
C9D C10D C11D C3D 171(6) . 2
C5D C10D C11D C3D 6(7) . 2
C10D C11D C12D C13D 171(7) . .
C3D C11D C12D C13D 172(16) 2 .
C10D C11D C12D C3D -7(12) . .
C3D C11D C12D C3D -6(6) 2 .
C2D C3D C12D C11D -178(6) . .
C4D C3D C12D C11D 6(6) . .
C11D C3D C12D C11D 139(28) 2 .
C2D C3D C12D C13D 3(6) . .
C4D C3D C12D C13D -172(6) . .
C11D C3D C12D C13D -40(34) 2 .
C11D C12D C13D C14D 176(9) . .
C3D C12D C13D C14D -5(12) . .
C12D C13D C14D C1D 4(13) . .
C2D C1D C14D C13D 0(9) . .
