#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101638.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_4101638
loop_
_publ_author_name
'Ohara, Kazuaki'
'Kawano, Masaki'
'Inokuma, Yasuhide'
'Fujita, Makoto'
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 A porous coordination network catalyzes an olefin isomerization reaction
 in the pore.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              30
_journal_page_last               31
_journal_paper_doi               10.1021/ja908794n
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C56.57 H58.44 I6 N12 O0.56 Zn3'
_chemical_formula_weight         1872.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                 102.795(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.441(9)
_cell_length_b                   14.902(4)
_cell_length_c                   30.925(11)
_cell_measurement_reflns_used    19385
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1.5
_cell_volume                     15927(8)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku Crystal Clear'
_computing_data_reduction        HKL2000
_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      80(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       OMEGA_SCAN
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         KEK
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0508
_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       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            92609
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7155
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.232
_refine_diff_density_min         -2.594
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         19383
_refine_ls_number_restraints     572
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0684
_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)+(0.0792P)²+291.8945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                10480
_reflns_number_total             19383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908794n_si_002.cif
_cod_data_source_block           c2_c
_cod_original_cell_volume        15928(8)
_cod_database_code               4101638
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
C1C C 0.0772(12) 1.049(4) 0.8342(16) 0.130(14) Uani 0.327(11) 1 d PDU A 3
H1C1 H 0.0655 0.9889 0.8273 0.156 Uiso 0.327(11) 1 calc PR A 3
H1C2 H 0.0728 1.0665 0.8636 0.156 Uiso 0.327(11) 1 calc PR A 3
C2C C 0.1166(12) 1.040(4) 0.8383(13) 0.132(14) Uani 0.327(11) 1 d PDU A 3
H2C1 H 0.1296 1.0775 0.8638 0.158 Uiso 0.327(11) 1 calc PR A 3
H2C2 H 0.1235 0.9771 0.8459 0.158 Uiso 0.327(11) 1 calc PR A 3
C3C C 0.1321(10) 1.063(3) 0.8027(15) 0.125(13) Uani 0.327(11) 1 d PDU A 3
H3C1 H 0.1536 1.1056 0.8135 0.150 Uiso 0.327(11) 1 calc PR A 3
H3C2 H 0.1436 1.0082 0.7930 0.150 Uiso 0.327(11) 1 calc PR A 3
C4C C 0.1085(13) 1.101(4) 0.7659(13) 0.123(13) Uani 0.327(11) 1 d PDU A 3
H4C1 H 0.1233 1.1494 0.7555 0.148 Uiso 0.327(11) 1 calc PR A 3
H4C2 H 0.1036 1.0544 0.7424 0.148 Uiso 0.327(11) 1 calc PR A 3
C5C C 0.0734(11) 1.135(3) 0.7691(15) 0.117(13) Uani 0.327(11) 1 d PDU A 3
H5C1 H 0.0547 1.1217 0.7411 0.141 Uiso 0.327(11) 1 calc PR A 3
H5C2 H 0.0761 1.2015 0.7710 0.141 Uiso 0.327(11) 1 calc PR A 3
C6C C 0.0572(11) 1.108(4) 0.8034(17) 0.120(14) Uani 0.327(11) 1 d PDU A 3
H6C1 H 0.0318 1.0807 0.7902 0.144 Uiso 0.327(11) 1 calc PR A 3
H6C2 H 0.0520 1.1626 0.8195 0.144 Uiso 0.327(11) 1 calc PR A 3
C1G C 0.2424(10) 0.336(2) 0.9383(14) 0.210(17) Uiso 0.646(15) 1 d PDU B 3
H1G1 H 0.2406 0.3397 0.9698 0.252 Uiso 0.646(15) 1 calc PR B 3
H1G2 H 0.2245 0.2876 0.9244 0.252 Uiso 0.646(15) 1 calc PR B 3
C2G C 0.2795(12) 0.311(2) 0.9371(17) 0.26(2) Uiso 0.646(15) 1 d PDU B 3
H2G1 H 0.2782 0.2732 0.9103 0.308 Uiso 0.646(15) 1 calc PR B 3
H2G2 H 0.2895 0.2718 0.9631 0.308 Uiso 0.646(15) 1 calc PR B 3
C3G C 0.3062(8) 0.378(3) 0.9368(14) 0.222(19) Uiso 0.646(15) 1 d PDU B 3
H3G1 H 0.3271 0.3533 0.9235 0.267 Uiso 0.646(15) 1 calc PR B 3
H3G2 H 0.3180 0.3937 0.9679 0.267 Uiso 0.646(15) 1 calc PR B 3
C4G C 0.2926(9) 0.456(2) 0.9142(13) 0.197(16) Uiso 0.646(15) 1 d PDU B 3
H4G1 H 0.2894 0.4458 0.8820 0.236 Uiso 0.646(15) 1 calc PR B 3
H4G2 H 0.3120 0.5041 0.9231 0.236 Uiso 0.646(15) 1 calc PR B 3
C5G C 0.2570(10) 0.4845(18) 0.9225(14) 0.219(18) Uiso 0.646(15) 1 d PDU B 3
H5G1 H 0.2614 0.5084 0.9531 0.263 Uiso 0.646(15) 1 calc PR B 3
H5G2 H 0.2467 0.5340 0.9020 0.263 Uiso 0.646(15) 1 calc PR B 3
C6G C 0.2295(7) 0.416(2) 0.9176(12) 0.172(14) Uiso 0.646(15) 1 d PDU B 3
H6G1 H 0.2074 0.4379 0.9295 0.206 Uiso 0.646(15) 1 calc PR B 3
H6G2 H 0.2199 0.4048 0.8856 0.206 Uiso 0.646(15) 1 calc PR B 3
C1H C 0.2149(17) 0.079(4) 0.917(3) 0.25(3) Uiso 0.434(16) 1 d PDU C 1
H1H1 H 0.2179 0.1440 0.9122 0.301 Uiso 0.434(16) 1 calc PR C 1
H1H2 H 0.2407 0.0509 0.9201 0.301 Uiso 0.434(16) 1 calc PR C 1
C2H C 0.1907(18) 0.044(5) 0.8789(16) 0.21(3) Uiso 0.434(16) 1 d PDU C 1
H2H1 H 0.1694 0.0870 0.8685 0.256 Uiso 0.434(16) 1 calc PR C 1
H2H2 H 0.2056 0.0393 0.8554 0.256 Uiso 0.434(16) 1 calc PR C 1
C3H C 0.1747(18) -0.039(4) 0.8835(19) 0.24(3) Uiso 0.434(16) 1 d PDU C 1
H3H1 H 0.1938 -0.0860 0.8805 0.290 Uiso 0.434(16) 1 calc PR C 1
H3H2 H 0.1519 -0.0476 0.8587 0.290 Uiso 0.434(16) 1 calc PR C 1
C4H C 0.1631(17) -0.054(4) 0.923(3) 0.24(3) Uiso 0.434(16) 1 d PDU C 1
H4H1 H 0.1368 -0.0284 0.9200 0.292 Uiso 0.434(16) 1 calc PR C 1
H4H2 H 0.1612 -0.1193 0.9273 0.292 Uiso 0.434(16) 1 calc PR C 1
C5H C 0.187(2) -0.018(5) 0.9607(17) 0.29(3) Uiso 0.434(16) 1 d PDU C 1
H5H1 H 0.2085 -0.0599 0.9712 0.343 Uiso 0.434(16) 1 calc PR C 1
H5H2 H 0.1719 -0.0139 0.9841 0.343 Uiso 0.434(16) 1 calc PR C 1
C6H C 0.202(2) 0.066(5) 0.9558(19) 0.30(3) Uiso 0.434(16) 1 d PDU C 1
H6H1 H 0.2244 0.0767 0.9811 0.357 Uiso 0.434(16) 1 calc PR C 1
H6H2 H 0.1824 0.1122 0.9573 0.357 Uiso 0.434(16) 1 calc PR C 1
C1B C 0.0358(13) 0.821(3) 0.8846(15) 0.213(14) Uani 0.436(6) 1 d PDU D -1
C2B C 0.0370(17) 0.735(3) 0.9110(16) 0.230(16) Uani 0.436(6) 1 d PDU D -1
H2B1 H 0.0538 0.7477 0.9405 0.275 Uiso 0.436(6) 1 calc PR D -1
H2B2 H 0.0106 0.7263 0.9159 0.275 Uiso 0.436(6) 1 calc PR D -1
C3B C 0.049(2) 0.655(3) 0.898(2) 0.240(16) Uani 0.436(6) 1 d PDU D -1
H3B1 H 0.0255 0.6253 0.8792 0.288 Uiso 0.436(6) 1 calc PR D -1
H3B2 H 0.0569 0.6172 0.9247 0.288 Uiso 0.436(6) 1 calc PR D -1
C4B C 0.079(2) 0.653(3) 0.873(3) 0.254(17) Uani 0.436(6) 1 d PDU D -1
H4B1 H 0.0724 0.6100 0.8484 0.305 Uiso 0.436(6) 1 calc PR D -1
H4B2 H 0.1036 0.6313 0.8931 0.305 Uiso 0.436(6) 1 calc PR D -1
C5B C 0.0872(18) 0.746(3) 0.854(3) 0.246(16) Uani 0.436(6) 1 d PDU D -1
C6B C 0.0640(15) 0.819(2) 0.8534(16) 0.211(13) Uani 0.436(6) 1 d PDU D -1
C7B C 0.0706(18) 0.905(3) 0.8285(19) 0.192(14) Uani 0.436(6) 1 d PDU D -1
H7B H 0.0928 0.8984 0.8162 0.230 Uiso 0.436(6) 1 calc PR D -1
C8B C 0.0556(16) 0.981(2) 0.8193(15) 0.156(12) Uani 0.436(6) 1 d PDU D -1
H8B H 0.0387 0.9948 0.8383 0.187 Uiso 0.436(6) 1 calc PR D -1
C9B C 0.0563(14) 1.056(2) 0.7886(13) 0.136(10) Uani 0.436(6) 1 d PDU D -1
C10B C 0.0392(12) 1.133(2) 0.7943(13) 0.112(9) Uani 0.436(6) 1 d PDU D -1
H10B H 0.0272 1.1324 0.8189 0.134 Uiso 0.436(6) 1 calc PR D -1
C11B C 0.0351(8) 1.2186(18) 0.7697(9) 0.088(6) Uani 0.436(6) 1 d PDU D -1
H11B H 0.0500 1.2295 0.7483 0.105 Uiso 0.436(6) 1 calc PR D -1
C12B C 0.0101(10) 1.2815(19) 0.7780(10) 0.103(8) Uani 0.436(6) 1 d PDU D -1
H12B H -0.0038 1.2681 0.8001 0.124 Uiso 0.436(6) 1 calc PR D -1
C13B C 0.0026(19) 1.369(2) 0.756(2) 0.122(9) Uani 0.436(6) 1 d PDU D -1
C14B C -0.0179(15) 1.429(3) 0.773(2) 0.143(14) Uani 0.436(6) 1 d PDU D -1
H14B H -0.0232 1.4060 0.8000 0.172 Uiso 0.436(6) 1 calc PR D -1
C15B C -0.0335(14) 1.512(3) 0.765(2) 0.169(15) Uani 0.436(6) 1 d PDU D -1
H15B H -0.0231 1.5438 0.7432 0.202 Uiso 0.436(6) 1 calc PR D -1
C16B C 0.0493(13) 0.890(3) 0.9186(14) 0.185(15) Uani 0.436(6) 1 d PDU D -1
H16A H 0.0516 0.9478 0.9040 0.277 Uiso 0.436(6) 1 calc PR D -1
H16B H 0.0745 0.8730 0.9367 0.277 Uiso 0.436(6) 1 calc PR D -1
H16C H 0.0306 0.8962 0.9375 0.277 Uiso 0.436(6) 1 calc PR D -1
C17B C -0.0081(12) 0.837(3) 0.8614(14) 0.189(16) Uani 0.436(6) 1 d PDU D -1
H17B H -0.0220 0.8592 0.8833 0.283 Uiso 0.436(6) 1 calc PR D -1
H17C H -0.0197 0.7804 0.8488 0.283 Uiso 0.436(6) 1 calc PR D -1
H17D H -0.0098 0.8814 0.8377 0.283 Uiso 0.436(6) 1 calc PR D -1
C18B C 0.1265(18) 0.738(4) 0.843(3) 0.32(3) Uani 0.436(6) 1 d PDU D -1
H18A H 0.1245 0.7002 0.8169 0.487 Uiso 0.436(6) 1 calc PR D -1
H18B H 0.1448 0.7111 0.8682 0.487 Uiso 0.436(6) 1 calc PR D -1
H18C H 0.1358 0.7979 0.8372 0.487 Uiso 0.436(6) 1 calc PR D -1
C19B C 0.0841(15) 1.050(4) 0.7587(16) 0.174(19) Uani 0.436(6) 1 d PDU D -1
H19A H 0.0711 1.0227 0.7304 0.262 Uiso 0.436(6) 1 calc PR D -1
H19B H 0.1062 1.0128 0.7727 0.262 Uiso 0.436(6) 1 calc PR D -1
H19D H 0.0931 1.1102 0.7533 0.262 Uiso 0.436(6) 1 calc PR D -1
C20B C 0.0264(10) 1.390(3) 0.7230(14) 0.099(11) Uani 0.436(6) 1 d PDU D -1
H20A H 0.0205 1.4505 0.7115 0.149 Uiso 0.436(6) 1 calc PR D -1
H20B H 0.0204 1.3466 0.6984 0.149 Uiso 0.436(6) 1 calc PR D -1
H20D H 0.0539 1.3854 0.7374 0.149 Uiso 0.436(6) 1 calc PR D -1
O21B O -0.0596(10) 1.559(3) 0.779(2) 0.25(2) Uani 0.436(6) 1 d PDU D -1
C1A C 0.152(2) 0.007(6) 0.846(3) 0.17(4) Uiso 0.125(7) 1 d PDU E -2
C2A C 0.115(3) -0.008(9) 0.806(3) 0.18(4) Uiso 0.125(7) 1 d PDU E -2
H2AA H 0.1238 -0.0179 0.7784 0.212 Uiso 0.125(7) 1 calc PR E -2
H2AB H 0.1010 -0.0622 0.8124 0.212 Uiso 0.125(7) 1 calc PR E -2
C3A C 0.089(4) 0.070(11) 0.802(4) 0.19(4) Uiso 0.125(7) 1 d PDU E -2
H3AA H 0.0684 0.0627 0.7749 0.227 Uiso 0.125(7) 1 calc PR E -2
H3AB H 0.1042 0.1248 0.7979 0.227 Uiso 0.125(7) 1 calc PR E -2
C4A C 0.073(3) 0.079(12) 0.842(4) 0.20(4) Uiso 0.125(7) 1 d PDU E -2
H4AA H 0.0473 0.0479 0.8367 0.236 Uiso 0.125(7) 1 calc PR E -2
H4AB H 0.0679 0.1435 0.8471 0.236 Uiso 0.125(7) 1 calc PR E -2
C5A C 0.099(2) 0.040(9) 0.884(3) 0.20(4) Uiso 0.125(7) 1 d PDU E -2
C6A C 0.138(2) 0.043(8) 0.886(3) 0.17(3) Uiso 0.125(7) 1 d PDU E -2
C7A C 0.167(3) 0.051(6) 0.927(3) 0.10(3) Uiso 0.125(7) 1 d PDU E -2
H7A H 0.1774 -0.0059 0.9378 0.126 Uiso 0.125(7) 1 calc PR E -2
C8A C 0.181(2) 0.116(7) 0.953(3) 0.10(3) Uiso 0.125(7) 1 d PDU E -2
H8A H 0.1635 0.1416 0.9685 0.118 Uiso 0.125(7) 1 calc PR E -2
C9A C 0.219(3) 0.157(8) 0.964(4) 0.13(3) Uiso 0.125(7) 1 d PDU E -2
C10A C 0.232(4) 0.193(8) 1.004(3) 0.16(4) Uiso 0.125(7) 1 d PDU E -2
H10A H 0.2307 0.1561 1.0288 0.188 Uiso 0.125(7) 1 calc PR E -2
C11A C 0.249(4) 0.280(7) 1.014(4) 0.16(4) Uiso 0.125(7) 1 d PDU E -2
H11A H 0.2372 0.3264 0.9947 0.187 Uiso 0.125(7) 1 calc PR E -2
C12A C 0.279(3) 0.305(6) 1.046(4) 0.15(4) Uiso 0.125(7) 1 d PDU E -2
H12A H 0.2918 0.2593 1.0653 0.182 Uiso 0.125(7) 1 calc PR E -2
C13A C 0.293(2) 0.397(6) 1.053(5) 0.14(3) Uiso 0.125(7) 1 d PDU E -2
C14A C 0.331(2) 0.413(6) 1.067(6) 0.15(4) Uiso 0.125(7) 1 d PDU E -2
H14A H 0.3479 0.3640 1.0763 0.181 Uiso 0.125(7) 1 calc PR E -2
C15A C 0.347(4) 0.504(8) 1.070(5) 0.17(4) Uiso 0.125(7) 1 d PDU E -2
H15A H 0.3338 0.5467 1.0489 0.203 Uiso 0.125(7) 1 calc PR E -2
C16A C 0.168(3) -0.084(6) 0.854(4) 0.10(4) Uiso 0.125(7) 1 d PDU E -2
H16D H 0.1933 -0.0809 0.8752 0.154 Uiso 0.125(7) 1 calc PR E -2
H16E H 0.1722 -0.1100 0.8260 0.154 Uiso 0.125(7) 1 calc PR E -2
H16F H 0.1507 -0.1225 0.8659 0.154 Uiso 0.125(7) 1 calc PR E -2
C17A C 0.180(4) 0.072(8) 0.832(5) 0.23(7) Uiso 0.125(7) 1 d PDU E -2
H17E H 0.1657 0.1247 0.8179 0.343 Uiso 0.125(7) 1 calc PR E -2
H17F H 0.1924 0.0422 0.8103 0.343 Uiso 0.125(7) 1 calc PR E -2
H17G H 0.1993 0.0901 0.8578 0.343 Uiso 0.125(7) 1 calc PR E -2
C18A C 0.081(5) -0.044(13) 0.899(7) 0.25(7) Uiso 0.125(7) 1 d PDU E -2
H18D H 0.0560 -0.0294 0.9049 0.375 Uiso 0.125(7) 1 calc PR E -2
H18E H 0.0984 -0.0672 0.9262 0.375 Uiso 0.125(7) 1 calc PR E -2
H18F H 0.0784 -0.0894 0.8757 0.375 Uiso 0.125(7) 1 calc PR E -2
C19A C 0.247(3) 0.136(11) 0.934(5) 0.15(5) Uiso 0.125(7) 1 d PDU E -2
H19E H 0.2732 0.1409 0.9511 0.222 Uiso 0.125(7) 1 calc PR E -2
H19F H 0.2424 0.1786 0.9093 0.222 Uiso 0.125(7) 1 calc PR E -2
H19G H 0.2417 0.0749 0.9225 0.222 Uiso 0.125(7) 1 calc PR E -2
C20A C 0.264(3) 0.466(7) 1.063(5) 0.11(4) Uiso 0.125(7) 1 d PDU E -2
H20E H 0.2773 0.5108 1.0840 0.171 Uiso 0.125(7) 1 calc PR E -2
H20F H 0.2444 0.4352 1.0762 0.171 Uiso 0.125(7) 1 calc PR E -2
H20G H 0.2509 0.4951 1.0355 0.171 Uiso 0.125(7) 1 calc PR E -2
O21A O 0.375(2) 0.530(6) 1.095(3) 0.12(3) Uiso 0.125(7) 1 d PDU E -2
I1 I 0.39139(3) -0.23885(5) 0.40477(4) 0.0943(4) Uani 1 1 d . . .
I2 I 0.35613(2) -0.08127(8) 0.51457(3) 0.0970(4) Uani 1 1 d . . .
I3 I 0.23170(2) 0.73477(4) 0.29490(3) 0.0705(2) Uani 1 1 d . . .
I4 I 0.12587(3) 0.66338(5) 0.19281(3) 0.0695(2) Uani 1 1 d . . .
I5 I 0.02710(2) -0.14890(5) 0.12628(3) 0.0779(3) Uani 1 1 d . . .
I6 I 0.11719(3) -0.24014(5) 0.05100(3) 0.0902(3) Uani 1 1 d . . .
Zn1 Zn 0.37544(3) -0.09344(8) 0.44051(4) 0.0560(3) Uani 1 1 d . . .
Zn2 Zn 0.17088(3) 0.64144(6) 0.26864(4) 0.0509(3) Uani 1 1 d . . .
Zn3 Zn 0.08341(4) -0.12527(7) 0.08892(4) 0.0589(4) Uani 1 1 d . . .
C1 C 0.2413(2) 0.1014(5) 0.3036(3) 0.0388(18) Uani 1 1 d . . .
C4 C 0.2228(3) 0.3803(6) 0.3051(3) 0.050(2) Uani 1 1 d . . .
H4 H 0.2455 0.3592 0.3249 0.060 Uiso 1 1 calc R . .
C6 C 0.1758(3) -0.0508(5) 0.1993(3) 0.044(2) Uani 1 1 d . . .
H6 H 0.1973 -0.0802 0.2174 0.053 Uiso 1 1 calc R . .
C8 C 0.1525(3) -0.0961(6) 0.1645(3) 0.046(2) Uani 1 1 d . . .
H8 H 0.1580 -0.1573 0.1598 0.055 Uiso 1 1 calc R . .
C9 C 0.1677(2) 0.0375(5) 0.2078(3) 0.0401(19) Uani 1 1 d . . .
C11 C 0.3119(3) -0.0731(6) 0.3590(3) 0.055(3) Uani 1 1 d . . .
H11 H 0.3179 -0.1338 0.3540 0.066 Uiso 1 1 calc R . .
C12 C 0.2735(2) 0.0563(5) 0.3355(3) 0.0394(19) Uani 1 1 d . . .
C13 C 0.1653(3) 0.3564(6) 0.2510(4) 0.058(3) Uani 1 1 d . . .
H13 H 0.1473 0.3178 0.2324 0.070 Uiso 1 1 calc R . .
C14 C 0.1975(2) 0.3206(5) 0.2793(3) 0.0395(18) Uani 1 1 d . . .
C15 C 0.2052(2) 0.2223(5) 0.2793(3) 0.0389(18) Uani 1 1 d . . .
C16 C 0.1918(2) 0.0895(5) 0.2445(3) 0.0378(18) Uani 1 1 d . . .
C17 C 0.2954(3) 0.1012(6) 0.3714(3) 0.057(3) Uani 1 1 d . . .
H17 H 0.2910 0.1630 0.3760 0.069 Uiso 1 1 calc R . .
C19 C 0.2146(3) 0.4719(6) 0.3014(3) 0.055(2) Uani 1 1 d . . .
H19 H 0.2320 0.5125 0.3193 0.066 Uiso 1 1 calc R . .
C20 C 0.2821(3) -0.0327(6) 0.3297(3) 0.056(3) Uani 1 1 d . . .
H20 H 0.2674 -0.0657 0.3055 0.067 Uiso 1 1 calc R . .
C21 C 0.1592(3) 0.4476(6) 0.2496(4) 0.057(3) Uani 1 1 d . . .
H21 H 0.1366 0.4708 0.2303 0.069 Uiso 1 1 calc R . .
C22 C 0.1149(4) 0.0271(6) 0.1462(4) 0.087(5) Uani 1 1 d . . .
H22 H 0.0929 0.0546 0.1278 0.104 Uiso 1 1 calc R . .
C23 C 0.1366(3) 0.0766(6) 0.1801(4) 0.075(4) Uani 1 1 d . . .
H23 H 0.1301 0.1374 0.1843 0.090 Uiso 1 1 calc R . .
C24 C 0.3239(3) 0.0552(6) 0.4006(3) 0.059(3) Uani 1 1 d . . .
H24 H 0.3377 0.0856 0.4263 0.071 Uiso 1 1 calc R . .
C30 C 0.0528(2) 0.2164(5) -0.0364(3) 0.0384(19) Uani 1 1 d . . .
C31 C 0.0918(3) 0.3148(6) -0.1234(3) 0.0421(19) Uani 1 1 d . . .
C32 C 0.0670(2) 0.2991(5) -0.0913(3) 0.0380(18) Uani 1 1 d . . .
C35 C 0.0188(2) 0.3417(5) -0.0597(3) 0.0382(18) Uani 1 1 d . . .
C36 C 0.0855(4) 0.3833(9) -0.1530(4) 0.089(5) Uani 1 1 d . . .
H36 H 0.0644 0.4230 -0.1538 0.107 Uiso 1 1 calc R . .
C37 C 0.1230(4) 0.2618(8) -0.1232(5) 0.083(4) Uani 1 1 d . . .
H37 H 0.1292 0.2140 -0.1025 0.100 Uiso 1 1 calc R . .
C38 C -0.0141(2) 0.4028(5) -0.0581(3) 0.0372(18) Uani 1 1 d . . .
C40 C -0.0300(3) 0.4061(6) -0.0216(3) 0.046(2) Uani 1 1 d . . .
H40 H -0.0195 0.3712 0.0039 0.055 Uiso 1 1 calc R . .
C41 C -0.0617(3) 0.4608(6) -0.0222(3) 0.048(2) Uani 1 1 d . . .
H41 H -0.0724 0.4630 0.0033 0.057 Uiso 1 1 calc R . .
H43 H -0.0227 0.4482 -0.1212 0.057 Uiso 1 1 d R . .
C42 C -0.0625(4) 0.5043(8) -0.0926(4) 0.077(4) Uani 1 1 d . . .
H42 H -0.0740 0.5384 -0.1181 0.093 Uiso 1 1 calc R . .
C43 C -0.0315(4) 0.4516(9) -0.0944(3) 0.077(4) Uani 1 1 d . . .
C51 C 0.1455(4) 0.2785(9) -0.1534(5) 0.089(5) Uani 1 1 d . . .
H51 H 0.1674 0.2411 -0.1526 0.107 Uiso 1 1 calc R . .
H52 H 0.1041 0.4437 -0.2024 0.107 Uiso 1 1 d R . .
C52 C 0.1096(4) 0.3957(9) -0.1820(5) 0.090(5) Uani 1 1 d . . .
C53 C 0.0582(3) 0.1329(5) -0.0087(3) 0.0397(19) Uani 1 1 d . . .
C55 C 0.0326(2) 0.1111(6) 0.0172(3) 0.043(2) Uani 1 1 d . . .
H55 H 0.0108 0.1482 0.0173 0.052 Uiso 1 1 calc R . .
C56 C 0.0389(3) 0.0339(6) 0.0433(3) 0.048(2) Uani 1 1 d . . .
H56 H 0.0210 0.0183 0.0609 0.058 Uiso 1 1 calc R . .
C57 C 0.0898(3) 0.0781(7) -0.0082(4) 0.066(3) Uani 1 1 d . . .
H57 H 0.1079 0.0916 -0.0258 0.080 Uiso 1 1 calc R . .
C58 C 0.0942(4) 0.0028(7) 0.0189(4) 0.072(3) Uani 1 1 d . . .
H58 H 0.1158 -0.0352 0.0194 0.086 Uiso 1 1 calc R . .
N1 N 0.0697(2) -0.0188(5) 0.0442(2) 0.052(2) Uani 1 1 d . . .
N2 N 0.07469(19) 0.2256(4) -0.0659(2) 0.0376(15) Uani 1 1 d . . .
N3 N 0.0253(2) 0.2741(4) -0.0302(2) 0.0389(16) Uani 1 1 d . . .
N4 N 0.0389(2) 0.3578(4) -0.0904(2) 0.0397(16) Uani 1 1 d . . .
N5 N 0.1387(2) 0.3430(5) -0.1834(3) 0.0487(18) Uani 1 1 d . . .
N6 N 0.1838(2) 0.5044(4) 0.2743(3) 0.0461(18) Uani 1 1 d . . .
N7 N 0.1229(2) -0.0574(4) 0.1374(3) 0.051(2) Uani 1 1 d . . .
N8 N 0.22141(19) 0.0493(4) 0.2709(2) 0.0379(15) Uani 1 1 d . . .
N9 N 0.2348(2) 0.1893(4) 0.3095(2) 0.0388(16) Uani 1 1 d . . .
N10 N 0.18192(19) 0.1761(4) 0.2477(2) 0.0367(15) Uani 1 1 d . . .
N11 N 0.3331(2) -0.0301(5) 0.3946(3) 0.0486(19) Uani 1 1 d . . .
N12 N -0.0775(2) 0.5105(5) -0.0573(2) 0.0444(17) Uani 1 1 d . . .
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
_geom_angle_publ_flag
C6C C1C C2C 118.6(14) . . ?
C3C C2C C1C 118.7(13) . . ?
C4C C3C C2C 118.9(11) . . ?
C5C C4C C3C 119.4(13) . . ?
C4C C5C C6C 119.0(12) . . ?
C5C C6C C1C 119.0(12) . . ?
C2G C1G C6G 116.1(15) . . ?
C1G C2G C3G 117.6(16) . . ?
C2G C3G C4G 116.7(16) . . ?
C3G C4G C5G 112.9(16) . . ?
C6G C5G C4G 113.1(16) . . ?
C1G C6G C5G 115.5(16) . . ?
C2H C1H C6H 115.1(19) . . ?
C3H C2H C1H 116.2(19) . . ?
C2H C3H C4H 115.9(19) . . ?
C5H C4H C3H 115.8(19) . . ?
C4H C5H C6H 116(2) . . ?
C5H C6H C1H 115(2) . . ?
C16B C1B C2B 104(3) . . ?
C16B C1B C6B 108(3) . . ?
C2B C1B C6B 112(2) . . ?
C16B C1B C17B 110(3) . . ?
C2B C1B C17B 106(3) . . ?
C6B C1B C17B 115(3) . . ?
C3B C2B C1B 124(3) . . ?
C2B C3B C4B 119(3) . . ?
C3B C4B C5B 113(3) . . ?
C6B C5B C18B 130(4) . . ?
C6B C5B C4B 124(3) . . ?
C18B C5B C4B 105(3) . . ?
C5B C6B C1B 119(3) . . ?
C5B C6B C7B 121(3) . . ?
C1B C6B C7B 119(2) . . ?
C8B C7B C6B 140(4) . . ?
C7B C8B C9B 140(4) . . ?
C10B C9B C8B 120(3) . . ?
C10B C9B C19B 121(3) . . ?
C8B C9B C19B 117(3) . . ?
C9B C10B C11B 132(3) . . ?
C12B C11B C10B 120(3) . . ?
C11B C12B C13B 126(3) . . ?
C14B C13B C12B 117(4) . . ?
C14B C13B C20B 125(3) . . ?
C12B C13B C20B 116(3) . . ?
C13B C14B C15B 140(5) . . ?
O21B C15B C14B 135(5) . . ?
C16A C1A C17A 112(4) . . ?
C16A C1A C6A 111(4) . . ?
C17A C1A C6A 111(4) . . ?
C16A C1A C2A 103(4) . . ?
C17A C1A C2A 110(4) . . ?
C6A C1A C2A 109(3) . . ?
C3A C2A C1A 110(5) . . ?
C2A C3A C4A 110(4) . . ?
C3A C4A C5A 113(3) . . ?
C6A C5A C18A 120(5) . . ?
C6A C5A C4A 116(4) . . ?
C18A C5A C4A 110(4) . . ?
C5A C6A C7A 123(4) . . ?
C5A C6A C1A 117(3) . . ?
C7A C6A C1A 117(4) . . ?
C8A C7A C6A 136(8) . . ?
C7A C8A C9A 133(6) . . ?
C10A C9A C8A 119(5) . . ?
C10A C9A C19A 120(5) . . ?
C8A C9A C19A 118(4) . . ?
C9A C10A C11A 127(7) . . ?
C12A C11A C10A 129(7) . . ?
C11A C12A C13A 124(6) . . ?
C14A C13A C12A 120(5) . . ?
C14A C13A C20A 119(5) . . ?
C12A C13A C20A 116(5) . . ?
C13A C14A C15A 122(6) . . ?
O21A C15A C14A 126(7) . . ?
N11 Zn1 N12 102.1(3) . 8_556 ?
N11 Zn1 I2 106.8(2) . . ?
N12 Zn1 I2 107.8(2) 8_556 . ?
N11 Zn1 I1 106.8(2) . . ?
N12 Zn1 I1 105.5(2) 8_556 . ?
I2 Zn1 I1 125.55(6) . . ?
N5 Zn2 N6 101.2(3) 6_566 . ?
N5 Zn2 I3 105.8(2) 6_566 . ?
N6 Zn2 I3 110.7(2) . . ?
N5 Zn2 I4 108.2(2) 6_566 . ?
N6 Zn2 I4 106.4(2) . . ?
I3 Zn2 I4 122.50(5) . . ?
N7 Zn3 N1 97.4(3) . . ?
N7 Zn3 I6 110.7(2) . . ?
N1 Zn3 I6 105.9(3) . . ?
N7 Zn3 I5 102.2(3) . . ?
N1 Zn3 I5 108.3(3) . . ?
I6 Zn3 I5 128.20(5) . . ?
N8 C1 N9 126.0(7) . . ?
N8 C1 C12 115.7(7) . . ?
N9 C1 C12 118.3(7) . . ?
C14 C4 C19 119.0(8) . . ?
C8 C6 C9 120.1(8) . . ?
N7 C8 C6 122.2(8) . . ?
C23 C9 C6 117.3(8) . . ?
C23 C9 C16 120.3(7) . . ?
C6 C9 C16 122.4(7) . . ?
N11 C11 C20 122.5(9) . . ?
C17 C12 C20 117.9(8) . . ?
C17 C12 C1 121.7(8) . . ?
C20 C12 C1 120.4(7) . . ?
C21 C13 C14 120.2(9) . . ?
C13 C14 C4 117.2(8) . . ?
C13 C14 C15 120.4(7) . . ?
C4 C14 C15 122.3(8) . . ?
N10 C15 N9 126.1(7) . . ?
N10 C15 C14 115.2(7) . . ?
N9 C15 C14 118.6(7) . . ?
N8 C16 N10 124.8(7) . . ?
N8 C16 C9 118.8(7) . . ?
N10 C16 C9 116.4(7) . . ?
C24 C17 C12 119.1(9) . . ?
N6 C19 C4 122.8(8) . . ?
C11 C20 C12 119.9(8) . . ?
N6 C21 C13 122.2(9) . . ?
N7 C22 C23 123.7(9) . . ?
C9 C23 C22 119.2(9) . . ?
N11 C24 C17 123.2(9) . . ?
N2 C30 N3 125.6(7) . . ?
N2 C30 C53 117.3(7) . . ?
N3 C30 C53 117.1(8) . . ?
C37 C31 C36 116.9(10) . . ?
C37 C31 C32 120.5(8) . . ?
C36 C31 C32 122.6(9) . . ?
N4 C32 N2 125.5(8) . . ?
N4 C32 C31 117.9(7) . . ?
N2 C32 C31 116.6(7) . . ?
N4 C35 N3 125.6(7) . . ?
N4 C35 C38 117.4(7) . . ?
N3 C35 C38 117.0(8) . . ?
C31 C36 C52 120.5(10) . . ?
C31 C37 C51 119.0(10) . . ?
C43 C38 C40 117.8(8) . . ?
C43 C38 C35 120.9(8) . . ?
C40 C38 C35 121.1(7) . . ?
C38 C40 C41 119.3(8) . . ?
N12 C41 C40 122.2(9) . . ?
N12 C42 C43 123.4(9) . . ?
C42 C43 C38 119.6(10) . . ?
N5 C51 C37 124.3(10) . . ?
N5 C52 C36 123.3(10) . . ?
C55 C53 C57 119.5(8) . . ?
C55 C53 C30 120.7(8) . . ?
C57 C53 C30 119.8(8) . . ?
C53 C55 C56 119.3(9) . . ?
N1 C56 C55 121.4(9) . . ?
C53 C57 C58 117.7(10) . . ?
N1 C58 C57 123.4(10) . . ?
C58 N1 C56 118.7(8) . . ?
C58 N1 Zn3 119.0(6) . . ?
C56 N1 Zn3 121.9(7) . . ?
C30 N2 C32 114.4(7) . . ?
C35 N3 C30 113.8(7) . . ?
C35 N4 C32 114.7(7) . . ?
C52 N5 C51 115.9(9) . . ?
C52 N5 Zn2 121.4(7) . 6_565 ?
C51 N5 Zn2 122.6(7) . 6_565 ?
C19 N6 C21 118.7(8) . . ?
C19 N6 Zn2 123.3(6) . . ?
C21 N6 Zn2 118.0(6) . . ?
C8 N7 C22 117.5(8) . . ?
C8 N7 Zn3 124.0(6) . . ?
C22 N7 Zn3 117.8(6) . . ?
C16 N8 C1 114.6(7) . . ?
C15 N9 C1 113.1(7) . . ?
C15 N10 C16 115.1(7) . . ?
C24 N11 C11 117.3(8) . . ?
C24 N11 Zn1 120.2(6) . . ?
C11 N11 Zn1 122.4(6) . . ?
C42 N12 C41 117.5(8) . . ?
C42 N12 Zn1 119.0(6) . 8_455 ?
C41 N12 Zn1 123.5(7) . 8_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1C C6C 1.375(18) . ?
C1C C2C 1.378(18) . ?
C2C C3C 1.376(17) . ?
C3C C4C 1.373(18) . ?
C4C C5C 1.370(18) . ?
C5C C6C 1.374(17) . ?
C1G C2G 1.377(18) . ?
C1G C6G 1.391(18) . ?
C2G C3G 1.380(18) . ?
C3G C4G 1.389(18) . ?
C4G C5G 1.407(18) . ?
C5G C6G 1.391(18) . ?
C1H C2H 1.387(19) . ?
C1H C6H 1.393(19) . ?
C2H C3H 1.384(19) . ?
C3H C4H 1.389(19) . ?
C4H C5H 1.386(19) . ?
C5H C6H 1.388(19) . ?
C1B C16B 1.48(4) . ?
C1B C2B 1.51(3) . ?
C1B C6B 1.54(3) . ?
C1B C17B 1.58(4) . ?
C2B C3B 1.36(4) . ?
C3B C4B 1.47(4) . ?
C4B C5B 1.55(4) . ?
C5B C6B 1.35(3) . ?
C5B C18B 1.51(4) . ?
C6B C7B 1.54(3) . ?
C7B C8B 1.26(3) . ?
C8B C9B 1.47(3) . ?
C9B C10B 1.32(3) . ?
C9B C19B 1.50(4) . ?
C10B C11B 1.48(3) . ?
C11B C12B 1.35(3) . ?
C12B C13B 1.46(3) . ?
C13B C14B 1.34(3) . ?
C13B C20B 1.49(4) . ?
C14B C15B 1.37(4) . ?
C15B O21B 1.31(4) . ?
C1A C16A 1.49(4) . ?
C1A C17A 1.51(4) . ?
C1A C6A 1.53(4) . ?
C1A C2A 1.58(4) . ?
C2A C3A 1.46(5) . ?
C3A C4A 1.51(5) . ?
C4A C5A 1.54(4) . ?
C5A C6A 1.36(4) . ?
C5A C18A 1.52(5) . ?
C6A C7A 1.45(4) . ?
C7A C8A 1.29(5) . ?
C8A C9A 1.45(4) . ?
C9A C10A 1.35(4) . ?
C9A C19A 1.50(4) . ?
C10A C11A 1.43(5) . ?
C11A C12A 1.33(5) . ?
C12A C13A 1.47(4) . ?
C13A C14A 1.35(4) . ?
C13A C20A 1.53(5) . ?
C14A C15A 1.47(5) . ?
C15A O21A 1.18(5) . ?
I1 Zn1 2.5522(17) . ?
I2 Zn1 2.5379(19) . ?
I3 Zn2 2.5426(15) . ?
I4 Zn2 2.5484(16) . ?
I5 Zn3 2.5425(18) . ?
I6 Zn3 2.5220(17) . ?
Zn1 N11 2.054(7) . ?
Zn1 N12 2.064(7) 8_556 ?
Zn2 N5 2.074(8) 6_566 ?
Zn2 N6 2.092(7) . ?
Zn3 N7 2.075(7) . ?
Zn3 N1 2.089(7) . ?
C1 N8 1.343(10) . ?
C1 N9 1.349(10) . ?
C1 C12 1.493(11) . ?
C4 C14 1.384(12) . ?
C4 C19 1.397(12) . ?
C6 C8 1.378(12) . ?
C6 C9 1.385(11) . ?
C8 N7 1.320(11) . ?
C9 C23 1.367(12) . ?
C9 C16 1.479(11) . ?
C11 N11 1.348(12) . ?
C11 C20 1.368(12) . ?
C12 C17 1.381(12) . ?
C12 C20 1.381(12) . ?
C13 C21 1.376(12) . ?
C13 C14 1.383(12) . ?
C14 C15 1.490(11) . ?
C15 N10 1.325(10) . ?
C15 N9 1.335(10) . ?
C16 N8 1.323(10) . ?
C16 N10 1.347(9) . ?
C17 C24 1.378(13) . ?
C19 N6 1.312(12) . ?
C21 N6 1.329(12) . ?
C22 N7 1.332(12) . ?
C22 C23 1.371(13) . ?
C24 N11 1.335(12) . ?
C30 N2 1.329(11) . ?
C30 N3 1.345(11) . ?
C30 C53 1.499(11) . ?
C31 C37 1.357(14) . ?
C31 C36 1.357(13) . ?
C31 C32 1.483(12) . ?
C32 N4 1.332(10) . ?
C32 N2 1.339(10) . ?
C35 N4 1.327(11) . ?
C35 N3 1.344(10) . ?
C35 C38 1.490(11) . ?
C36 C52 1.378(16) . ?
C37 C51 1.381(16) . ?
C38 C43 1.365(12) . ?
C38 C40 1.372(13) . ?
C40 C41 1.382(12) . ?
C41 N12 1.333(11) . ?
C42 N12 1.320(13) . ?
C42 C43 1.363(14) . ?
C51 N5 1.320(13) . ?
C52 N5 1.306(13) . ?
C53 C55 1.377(13) . ?
C53 C57 1.384(13) . ?
C55 C56 1.395(12) . ?
C56 N1 1.339(12) . ?
C57 C58 1.388(13) . ?
C58 N1 1.333(14) . ?
N5 Zn2 2.075(8) 6_565 ?
N12 Zn1 2.064(7) 8_455 ?
