#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:33:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/53/4025304.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_4025304
loop_
_publ_author_name
'Frances A. Murphy'
'Sylvia M. Draper'
_publ_section_title
;
 Superaromatic Terpyridines: Hexa-peri-hexabenzocoronenes with Tridentate
 Functionality
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1862
_journal_page_last               1870
_journal_paper_doi               10.1021/jo902526u
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C H I'
_chemical_formula_weight         139.92
_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                 96.0410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            182
_cell_length_a                   30.2468(19)
_cell_length_b                   18.3785(11)
_cell_length_c                   17.2888(11)
_cell_measurement_temperature    273(2)
_cell_volume                     9557.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42282
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    14.743
_exptl_crystal_density_diffrn    4.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10920
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1262P)²+38.7583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2202
_reflns_number_gt                4725
_reflns_number_total             6658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902526u_si_002.cif
_cod_data_source_block           datam
_cod_database_code               4025304
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
I1 I 0.447939(17) 0.15305(3) 0.17652(4) 0.0744(3) Uani 1 1 d . . .
C59 C 0.37960(19) 0.1504(3) 0.1347(4) 0.0391(15) Uani 1 1 d . . .
C58 C 0.1815(2) 0.0782(3) -0.0251(3) 0.0339(14) Uani 1 1 d . . .
C57 C 0.28970(19) 0.1445(3) 0.0781(3) 0.0332(14) Uani 1 1 d . . .
C56 C 0.3014(2) 0.0245(3) 0.0166(4) 0.0388(15) Uani 1 1 d . . .
C55 C 0.1693(2) 0.1962(3) 0.0360(3) 0.0347(14) Uani 1 1 d . . .
C54 C 0.1395(2) 0.2539(3) 0.0535(3) 0.0352(14) Uani 1 1 d . . .
C53 C 0.2439(2) 0.1417(3) 0.0482(3) 0.0315(14) Uani 1 1 d . . .
C52 C 0.2395(2) -0.0388(3) -0.0556(3) 0.0381(15) Uani 1 1 d . . .
C51 C 0.3189(2) 0.0868(3) 0.0618(3) 0.0363(15) Uani 1 1 d . . .
C50 C 0.1642(2) 0.0166(3) -0.0699(3) 0.0376(15) Uani 1 1 d . . .
C49 C 0.22682(19) 0.0817(3) 0.0033(3) 0.0334(14) Uani 1 1 d . . .
C48 C 0.1524(2) 0.1353(3) -0.0082(3) 0.0345(14) Uani 1 1 d . . .
C47 C 0.2147(2) 0.1992(3) 0.0639(3) 0.0319(14) Uani 1 1 d . . .
C46 C 0.2764(2) 0.2622(3) 0.1440(3) 0.0360(14) Uani 1 1 d . . .
C45 C 0.3520(2) 0.2066(4) 0.1502(4) 0.0415(16) Uani 1 1 d . . .
H45A H 0.3637 0.2466 0.1782 0.050 Uiso 1 1 calc R . .
C44 C 0.2313(2) 0.2604(3) 0.1119(3) 0.0322(14) Uani 1 1 d . . .
C43 C 0.3069(2) 0.2050(3) 0.1250(3) 0.0371(15) Uani 1 1 d . . .
C42 C 0.2185(2) 0.3708(4) 0.1815(4) 0.0426(16) Uani 1 1 d . . .
H42A H 0.1994 0.4083 0.1922 0.051 Uiso 1 1 calc R . .
C41 C 0.1555(2) 0.3146(3) 0.0986(3) 0.0355(14) Uani 1 1 d . . .
C40 C 0.2024(2) 0.3167(3) 0.1302(3) 0.0352(14) Uani 1 1 d . . .
C39 C 0.1926(2) -0.0414(3) -0.0862(4) 0.0406(15) Uani 1 1 d . . .
C38 C 0.3124(2) -0.0954(4) -0.0372(4) 0.0503(18) Uani 1 1 d . . .
C37 C 0.0886(2) 0.0705(3) -0.0787(4) 0.0408(15) Uani 1 1 d . . .
C36 C 0.3284(2) -0.0354(4) 0.0031(4) 0.0493(17) Uani 1 1 d . . .
H36A H 0.3583 -0.0341 0.0222 0.059 Uiso 1 1 calc R . .
C35 C 0.1187(2) 0.0131(3) -0.0990(4) 0.0401(15) Uani 1 1 d . . .
C34 C 0.1258(2) 0.3675(3) 0.1162(4) 0.0429(16) Uani 1 1 d . . .
H34A H 0.1369 0.4081 0.1440 0.051 Uiso 1 1 calc R . .
C33 C 0.3631(2) 0.0919(4) 0.0915(4) 0.0442(16) Uani 1 1 d . . .
H33A H 0.3824 0.0543 0.0818 0.053 Uiso 1 1 calc R . .
C32 C 0.0758(2) 0.1861(4) -0.0165(4) 0.0425(16) Uani 1 1 d . . .
C31 C 0.2562(2) 0.0222(3) -0.0126(3) 0.0357(14) Uani 1 1 d . . .
C30 C 0.2904(2) 0.3179(4) 0.1963(4) 0.0419(16) Uani 1 1 d . . .
H30A H 0.3199 0.3187 0.2175 0.050 Uiso 1 1 calc R . .
C29 C 0.1053(2) 0.1309(3) -0.0345(4) 0.0383(15) Uani 1 1 d . . .
C28 C 0.2680(2) -0.0958(4) -0.0671(4) 0.0484(17) Uani 1 1 d . . .
H28A H 0.2569 -0.1359 -0.0958 0.058 Uiso 1 1 calc R . .
C27 C 0.2620(2) 0.3718(3) 0.2178(4) 0.0402(15) Uani 1 1 d . . .
C25 C 0.0935(2) 0.2493(3) 0.0289(4) 0.0423(16) Uani 1 1 d . . .
C24 C 0.0309(2) 0.1787(4) -0.0414(4) 0.0485(18) Uani 1 1 d . . .
H24A H 0.0116 0.2155 -0.0296 0.058 Uiso 1 1 calc R . .
C22 C 0.1746(2) -0.0998(4) -0.1315(4) 0.0509(18) Uani 1 1 d . . .
H22A H 0.1934 -0.1378 -0.1418 0.061 Uiso 1 1 calc R . .
C21 C 0.0652(2) 0.3037(4) 0.0512(4) 0.0490(17) Uani 1 1 d . . .
H21A H 0.0349 0.2998 0.0363 0.059 Uiso 1 1 calc R . .
C20 C 0.0433(2) 0.0667(4) -0.1009(4) 0.0528(18) Uani 1 1 d . . .
H20A H 0.0323 0.0265 -0.1293 0.063 Uiso 1 1 calc R . .
C19 C 0.1039(2) -0.0459(4) -0.1443(4) 0.0500(17) Uani 1 1 d . . .
H19A H 0.0742 -0.0469 -0.1645 0.060 Uiso 1 1 calc R . .
C18 C 0.0136(2) 0.1197(4) -0.0828(4) 0.0501(17) Uani 1 1 d . A .
C17 C 0.1308(2) -0.1039(4) -0.1614(4) 0.0497(18) Uani 1 1 d . . .
C16 C 0.1115(3) -0.1674(4) -0.2132(5) 0.065(2) Uani 1 1 d . . .
C15 C -0.0367(2) 0.1125(4) -0.1078(5) 0.065(2) Uani 1 1 d . . .
C14 C 0.2509(3) 0.4972(4) 0.2746(5) 0.075(3) Uani 1 1 d . . .
H14A H 0.2604 0.5305 0.3159 0.113 Uiso 1 1 calc R . .
H14B H 0.2198 0.4872 0.2750 0.113 Uiso 1 1 calc R . .
H14C H 0.2561 0.5185 0.2256 0.113 Uiso 1 1 calc R . .
C13 C 0.3425(3) -0.1656(4) -0.0517(6) 0.070(2) Uani 1 1 d . . .
C12 C 0.2764(2) 0.4286(4) 0.2859(4) 0.0492(18) Uani 1 1 d . . .
C11 C 0.3188(3) -0.2307(5) -0.0161(7) 0.096(3) Uani 1 1 d . . .
H11A H 0.3349 -0.2747 -0.0236 0.144 Uiso 1 1 calc R . .
H11B H 0.2891 -0.2350 -0.0414 0.144 Uiso 1 1 calc R . .
H11C H 0.3178 -0.2226 0.0385 0.144 Uiso 1 1 calc R . .
C10 C 0.3873(3) -0.1570(5) -0.0092(7) 0.096(3) Uani 1 1 d . . .
H10A H 0.4052 -0.1986 -0.0185 0.144 Uiso 1 1 calc R . .
H10B H 0.3848 -0.1528 0.0455 0.144 Uiso 1 1 calc R . .
H10C H 0.4011 -0.1139 -0.0271 0.144 Uiso 1 1 calc R . .
C9 C 0.3231(4) 0.4420(6) 0.2909(7) 0.113(4) Uani 1 1 d . . .
H9A H 0.3313 0.4764 0.3317 0.169 Uiso 1 1 calc R . .
H9B H 0.3306 0.4613 0.2423 0.169 Uiso 1 1 calc R . .
H9C H 0.3390 0.3973 0.3020 0.169 Uiso 1 1 calc R . .
C8 C 0.1449(3) -0.2256(5) -0.2221(6) 0.100(4) Uani 1 1 d . . .
H8A H 0.1543 -0.2464 -0.1721 0.150 Uiso 1 1 calc R . .
H8B H 0.1701 -0.2050 -0.2436 0.150 Uiso 1 1 calc R . .
H8C H 0.1318 -0.2627 -0.2563 0.150 Uiso 1 1 calc R . .
C7 C 0.2638(4) 0.3895(6) 0.3585(5) 0.108(4) Uani 1 1 d . . .
H7A H 0.2712 0.4197 0.4033 0.162 Uiso 1 1 calc R . .
H7B H 0.2798 0.3444 0.3649 0.162 Uiso 1 1 calc R . .
H7C H 0.2324 0.3798 0.3528 0.162 Uiso 1 1 calc R . .
C3 C 0.0727(4) -0.2009(6) -0.1778(8) 0.120(4) Uani 1 1 d . . .
H3A H 0.0827 -0.2196 -0.1271 0.180 Uiso 1 1 calc R . .
H3B H 0.0605 -0.2399 -0.2104 0.180 Uiso 1 1 calc R . .
H3C H 0.0503 -0.1646 -0.1735 0.180 Uiso 1 1 calc R . .
C2 C 0.3441(4) -0.1730(6) -0.1350(7) 0.114(4) Uani 1 1 d . . .
H2A H 0.3617 -0.2147 -0.1452 0.170 Uiso 1 1 calc R . .
H2B H 0.3571 -0.1301 -0.1548 0.170 Uiso 1 1 calc R . .
H2C H 0.3145 -0.1792 -0.1601 0.170 Uiso 1 1 calc R . .
C90 C 0.0967(5) -0.1376(6) -0.2932(6) 0.129(5) Uani 1 1 d . . .
H90A H 0.0844 -0.1762 -0.3262 0.193 Uiso 1 1 calc R . .
H90B H 0.1217 -0.1167 -0.3150 0.193 Uiso 1 1 calc R . .
H90C H 0.0744 -0.1008 -0.2893 0.193 Uiso 1 1 calc R . .
C70 C 0.0807(2) 0.3634(3) 0.0948(4) 0.0433(16) Uani 1 1 d U . .
C26 C 0.0059(5) 0.4077(8) 0.1080(8) 0.162(7) Uani 1 1 d . . .
H26A H -0.0149 0.4442 0.1205 0.243 Uiso 1 1 calc R . .
H26B H 0.0038 0.3662 0.1411 0.243 Uiso 1 1 calc R . .
H26C H -0.0007 0.3933 0.0547 0.243 Uiso 1 1 calc R . .
C1 C 0.0585(4) 0.4315(8) 0.2100(8) 0.146(6) Uani 1 1 d . . .
H1A H 0.0413 0.4664 0.2353 0.219 Uiso 1 1 calc R . .
H1B H 0.0894 0.4440 0.2191 0.219 Uiso 1 1 calc R . .
H1C H 0.0539 0.3839 0.2305 0.219 Uiso 1 1 calc R . .
C23 C 0.0432(3) 0.4321(5) 0.1178(5) 0.077(3) Uani 1 1 d . . .
C5 C -0.0493(4) 0.0420(9) -0.1471(13) 0.154(11) Uani 0.788(15) 1 d P A 1
H5A H -0.0449 0.0453 -0.2012 0.231 Uiso 0.788(15) 1 calc PR A 1
H5B H -0.0799 0.0316 -0.1421 0.231 Uiso 0.788(15) 1 calc PR A 1
H5C H -0.0310 0.0037 -0.1233 0.231 Uiso 0.788(15) 1 calc PR A 1
C4 C -0.0513(4) 0.1752(8) -0.1627(9) 0.102(5) Uani 0.788(15) 1 d P A 1
H4A H -0.0257 0.2024 -0.1743 0.154 Uiso 0.788(15) 1 calc PR A 1
H4B H -0.0711 0.2066 -0.1384 0.154 Uiso 0.788(15) 1 calc PR A 1
H4C H -0.0664 0.1560 -0.2100 0.154 Uiso 0.788(15) 1 calc PR A 1
C91 C -0.0627(4) 0.1221(8) -0.0365(9) 0.100(5) Uani 0.788(15) 1 d P A 1
H91A H -0.0658 0.1730 -0.0259 0.150 Uiso 0.788(15) 1 calc PR A 1
H91B H -0.0468 0.0989 0.0078 0.150 Uiso 0.788(15) 1 calc PR A 1
H91C H -0.0915 0.1004 -0.0469 0.150 Uiso 0.788(15) 1 calc PR A 1
C5A C -0.0547(13) 0.042(2) -0.063(3) 0.069(13) Uiso 0.212(15) 1 d P A 2
H5AA H -0.0860 0.0364 -0.0772 0.103 Uiso 0.212(15) 1 calc PR A 2
H5AB H -0.0491 0.0491 -0.0077 0.103 Uiso 0.212(15) 1 calc PR A 2
H5AC H -0.0394 -0.0008 -0.0775 0.103 Uiso 0.212(15) 1 calc PR A 2
C4A C -0.0437(11) 0.099(2) -0.1966(19) 0.048(10) Uiso 0.212(15) 1 d P A 2
H4AA H -0.0331 0.1408 -0.2231 0.073 Uiso 0.212(15) 1 calc PR A 2
H4AB H -0.0748 0.0926 -0.2125 0.073 Uiso 0.212(15) 1 calc PR A 2
H4AC H -0.0276 0.0569 -0.2093 0.073 Uiso 0.212(15) 1 calc PR A 2
C91A C -0.0607(13) 0.174(2) -0.091(3) 0.063(12) Uiso 0.212(15) 1 d P A 2
H91D H -0.0505 0.2148 -0.1189 0.095 Uiso 0.212(15) 1 calc PR A 2
H91E H -0.0566 0.1833 -0.0365 0.095 Uiso 0.212(15) 1 calc PR A 2
H91F H -0.0917 0.1657 -0.1073 0.095 Uiso 0.212(15) 1 calc PR A 2
C6 C 0.0573(4) 0.4890(7) 0.0847(8) 0.130(4) Uiso 1 1 d . . .
H6A H 0.0388 0.5298 0.0940 0.195 Uiso 1 1 calc R . .
H6B H 0.0564 0.4807 0.0297 0.195 Uiso 1 1 calc R . .
H6C H 0.0874 0.4991 0.1056 0.195 Uiso 1 1 calc R . .
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'
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
C33 C59 C45 120.1(6) . . ?
C33 C59 I1 119.3(4) . . ?
C45 C59 I1 120.6(5) . . ?
C49 C58 C48 119.7(5) . . ?
C49 C58 C50 120.6(5) . . ?
C48 C58 C50 119.7(5) . . ?
C53 C57 C51 119.9(5) . . ?
C53 C57 C43 120.7(5) . . ?
C51 C57 C43 119.4(5) . . ?
C36 C56 C31 118.4(6) . . ?
C36 C56 C51 121.5(6) . . ?
C31 C56 C51 120.0(5) . . ?
C47 C55 C48 119.8(5) . . ?
C47 C55 C54 120.4(5) . . ?
C48 C55 C54 119.8(6) . . ?
C25 C54 C41 118.6(5) . . ?
C25 C54 C55 120.6(6) . . ?
C41 C54 C55 120.8(5) . . ?
C49 C53 C47 119.0(5) . . ?
C49 C53 C57 120.8(5) . . ?
C47 C53 C57 120.1(5) . . ?
C28 C52 C31 119.0(6) . . ?
C28 C52 C39 121.2(6) . . ?
C31 C52 C39 119.8(5) . . ?
C33 C51 C57 118.0(6) . . ?
C33 C51 C56 122.3(5) . . ?
C57 C51 C56 119.6(5) . . ?
C39 C50 C35 118.8(6) . . ?
C39 C50 C58 120.5(6) . . ?
C35 C50 C58 120.7(5) . . ?
C58 C49 C53 120.9(5) . . ?
C58 C49 C31 119.5(5) . . ?
C53 C49 C31 119.6(5) . . ?
C55 C48 C58 120.0(6) . . ?
C55 C48 C29 119.8(5) . . ?
C58 C48 C29 120.2(5) . . ?
C55 C47 C53 120.6(5) . . ?
C55 C47 C44 119.3(5) . . ?
C53 C47 C44 120.1(5) . . ?
C30 C46 C44 118.7(5) . . ?
C30 C46 C43 121.2(6) . . ?
C44 C46 C43 120.0(5) . . ?
C59 C45 C43 121.5(6) . . ?
C40 C44 C46 119.2(5) . . ?
C40 C44 C47 120.8(5) . . ?
C46 C44 C47 120.0(5) . . ?
C45 C43 C57 118.5(5) . . ?
C45 C43 C46 122.6(6) . . ?
C57 C43 C46 119.0(6) . . ?
C40 C42 C27 123.2(6) . . ?
C34 C41 C54 119.1(6) . . ?
C34 C41 C40 121.7(6) . . ?
C54 C41 C40 119.0(5) . . ?
C42 C40 C44 119.2(6) . . ?
C42 C40 C41 121.1(5) . . ?
C44 C40 C41 119.6(5) . . ?
C22 C39 C50 118.7(6) . . ?
C22 C39 C52 122.0(6) . . ?
C50 C39 C52 119.3(6) . . ?
C36 C38 C28 118.2(6) . . ?
C36 C38 C13 123.3(6) . . ?
C28 C38 C13 118.5(6) . . ?
C20 C37 C29 118.5(6) . . ?
C20 C37 C35 121.4(6) . . ?
C29 C37 C35 120.1(6) . . ?
C38 C36 C56 122.5(6) . . ?
C19 C35 C50 118.7(6) . . ?
C19 C35 C37 122.0(6) . . ?
C50 C35 C37 119.3(5) . . ?
C41 C34 C70 123.4(6) . . ?
C59 C33 C51 122.4(6) . . ?
C24 C32 C29 118.8(6) . . ?
C24 C32 C25 122.2(6) . . ?
C29 C32 C25 119.0(6) . . ?
C56 C31 C52 119.6(5) . . ?
C56 C31 C49 120.0(6) . . ?
C52 C31 C49 120.4(5) . . ?
C27 C30 C46 122.8(6) . . ?
C32 C29 C37 119.2(6) . . ?
C32 C29 C48 120.9(6) . . ?
C37 C29 C48 119.9(5) . . ?
C52 C28 C38 122.3(6) . . ?
C30 C27 C42 116.7(6) . . ?
C30 C27 C12 122.3(6) . . ?
C42 C27 C12 120.7(5) . . ?
C21 C25 C54 119.1(6) . . ?
C21 C25 C32 120.9(6) . . ?
C54 C25 C32 119.9(5) . . ?
C18 C24 C32 123.2(6) . . ?
C17 C22 C39 123.6(6) . . ?
C70 C21 C25 122.4(6) . . ?
C37 C20 C18 123.3(6) . . ?
C35 C19 C17 123.9(6) . . ?
C24 C18 C20 116.9(6) . . ?
C24 C18 C15 121.6(6) . . ?
C20 C18 C15 121.5(6) . . ?
C22 C17 C19 116.2(6) . . ?
C22 C17 C16 123.4(6) . . ?
C19 C17 C16 120.4(6) . . ?
C8 C16 C3 108.3(8) . . ?
C8 C16 C90 107.7(8) . . ?
C3 C16 C90 110.5(9) . . ?
C8 C16 C17 112.4(7) . . ?
C3 C16 C17 109.7(7) . . ?
C90 C16 C17 108.3(7) . . ?
C91A C15 C5 133.1(18) . . ?
C91A C15 C4 52.5(18) . . ?
C5 C15 C4 109.1(12) . . ?
C91A C15 C91 54.6(19) . . ?
C5 C15 C91 109.6(11) . . ?
C4 C15 C91 105.8(9) . . ?
C91A C15 C4A 108(2) . . ?
C5 C15 C4A 54.0(15) . . ?
C4 C15 C4A 59.9(15) . . ?
C91 C15 C4A 141.6(14) . . ?
C91A C15 C18 113.4(17) . . ?
C5 C15 C18 113.4(7) . . ?
C4 C15 C18 108.9(7) . . ?
C91 C15 C18 109.7(8) . . ?
C4A C15 C18 108.7(14) . . ?
C91A C15 C5A 110(2) . . ?
C5 C15 C5A 56.4(16) . . ?
C4 C15 C5A 143.5(16) . . ?
C91 C15 C5A 59.1(16) . . ?
C4A C15 C5A 109(2) . . ?
C18 C15 C5A 107.6(15) . . ?
C2 C13 C10 112.2(9) . . ?
C2 C13 C11 112.6(8) . . ?
C10 C13 C11 108.9(8) . . ?
C2 C13 C38 107.8(7) . . ?
C10 C13 C38 109.9(6) . . ?
C11 C13 C38 105.2(7) . . ?
C9 C12 C14 111.0(8) . . ?
C9 C12 C7 111.3(8) . . ?
C14 C12 C7 109.7(7) . . ?
C9 C12 C27 110.4(6) . . ?
C14 C12 C27 111.1(5) . . ?
C7 C12 C27 103.0(6) . . ?
C34 C70 C21 117.4(5) . . ?
C34 C70 C23 122.7(5) . . ?
C21 C70 C23 119.9(6) . . ?
C26 C23 C6 126.0(14) . . ?
C26 C23 C1 107.5(10) . . ?
C6 C23 C1 111.8(9) . . ?
C26 C23 C70 108.3(8) . . ?
C6 C23 C70 103.3(8) . . ?
C1 C23 C70 95.4(8) . . ?
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
I1 C59 2.117(6) . ?
C59 C33 1.372(9) . ?
C59 C45 1.373(9) . ?
C58 C49 1.408(8) . ?
C58 C48 1.419(8) . ?
C58 C50 1.439(8) . ?
C57 C53 1.427(8) . ?
C57 C51 1.427(8) . ?
C57 C43 1.441(9) . ?
C56 C36 1.404(9) . ?
C56 C31 1.409(9) . ?
C56 C51 1.453(9) . ?
C55 C47 1.411(8) . ?
C55 C48 1.419(9) . ?
C55 C54 1.442(8) . ?
C54 C25 1.415(9) . ?
C54 C41 1.417(9) . ?
C53 C49 1.415(8) . ?
C53 C47 1.422(8) . ?
C52 C28 1.384(9) . ?
C52 C31 1.410(9) . ?
C52 C39 1.463(9) . ?
C51 C33 1.386(9) . ?
C50 C39 1.414(8) . ?
C50 C35 1.418(9) . ?
C49 C31 1.453(8) . ?
C48 C29 1.452(8) . ?
C47 C44 1.455(8) . ?
C46 C30 1.400(9) . ?
C46 C44 1.420(8) . ?
C46 C43 1.457(8) . ?
C45 C43 1.387(9) . ?
C44 C40 1.410(8) . ?
C42 C40 1.385(9) . ?
C42 C27 1.397(9) . ?
C41 C34 1.378(9) . ?
C41 C40 1.468(9) . ?
C39 C22 1.404(9) . ?
C38 C36 1.366(10) . ?
C38 C28 1.387(10) . ?
C38 C13 1.616(9) . ?
C37 C20 1.386(9) . ?
C37 C29 1.410(9) . ?
C37 C35 1.461(9) . ?
C35 C19 1.384(9) . ?
C34 C70 1.377(9) . ?
C32 C24 1.388(9) . ?
C32 C29 1.409(9) . ?
C32 C25 1.470(9) . ?
C30 C27 1.388(9) . ?
C27 C12 1.599(9) . ?
C25 C21 1.397(9) . ?
C24 C18 1.374(10) . ?
C22 C17 1.371(10) . ?
C21 C70 1.384(10) . ?
C20 C18 1.382(9) . ?
C19 C17 1.392(9) . ?
C18 C15 1.541(10) . ?
C17 C16 1.547(10) . ?
C16 C8 1.490(11) . ?
C16 C3 1.510(14) . ?
C16 C90 1.512(14) . ?
C15 C91A 1.39(4) . ?
C15 C5 1.495(14) . ?
C15 C4 1.529(16) . ?
C15 C91 1.540(15) . ?
C15 C4A 1.55(3) . ?
C15 C5A 1.63(4) . ?
C14 C12 1.481(10) . ?
C13 C2 1.453(14) . ?
C13 C10 1.480(12) . ?
C13 C11 1.555(13) . ?
C12 C9 1.428(12) . ?
C12 C7 1.529(12) . ?
C70 C23 1.771(12) . ?
C26 C23 1.209(17) . ?
C1 C23 1.613(16) . ?
C23 C6 1.286(14) . ?
