#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/04/4100421.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_4100421
loop_
_publ_author_name
'Song, Qiuling'
.
'Lebeis, Christopher W.'
.
'Shen, Xianfeng'
.
'Ho, Douglas M.'
.
'Pascal Jr., Robert A.'
.
_publ_section_title
;
3^3,3^4,3^5,3^6,6^3,6^4,6^5,6^6,9^3,9^4,9^5,9^6,12^3,12^4,12^5,12^6-
Hexadecaphenyl-1,2(1,4),3(1,2),4,5(1,4),6(1,2),7,8(1,4),9(1,2),10,-
11(1,4),12(1,2)-dodecabenzenacyclododecaphane Nitrobenzene Heptasolvate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C168 H112, 7(C6 H5 N O2)'
_chemical_formula_structural     'C168 H112 . 7(C6 H5 N O2)'
_chemical_formula_sum            'C210 H147 N7 O14'
_chemical_formula_weight         2992.35
_chemical_melting_point_gt       673.15
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.871(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.7079(12)
_cell_length_b                   20.3142(8)
_cell_length_c                   26.6109(10)
_cell_measurement_temperature    200(2)
_cell_volume                     16120.1(11)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.233
_refine_diff_density_rms         0.036
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 400\%' was changed to
'673.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4100421
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C101 C 0.0198(3) 0.7138(4) 0.2811(3) 0.072(3) Uani 1 d GU .
C102 C -0.0237(3) 0.7143(4) 0.2820(3) 0.074(3) Uani 1 d GU .
C103 C -0.0562(2) 0.6743(5) 0.2471(4) 0.075(4) Uani 1 d GU .
C104 C -0.0451(3) 0.6339(4) 0.2114(3) 0.086(4) Uani 1 d GU .
C105 C -0.0015(4) 0.6334(4) 0.2105(4) 0.102(4) Uani 1 d GU .
C106 C 0.0309(3) 0.6734(5) 0.2454(4) 0.081(4) Uani 1 d GU .
C107 C 0.0558(2) 0.7564(4) 0.3182(3) 0.067(3) Uani 1 d GU .
C108 C 0.0628(3) 0.8181(4) 0.3000(3) 0.104(4) Uani 1 d GU .
H108 H 0.0472(4) 0.8305(6) 0.2641(3) 0.125 Uiso 1 d G .
C109 C 0.0926(3) 0.8618(3) 0.3345(4) 0.112(5) Uani 1 d GU .
H109 H 0.0974(4) 0.9040(4) 0.3220(5) 0.135 Uiso 1 d G .
C110 C 0.1154(3) 0.8437(4) 0.3871(3) 0.077(4) Uani 1 d GU .
C111 C 0.1084(3) 0.7819(4) 0.4053(3) 0.077(4) Uani 1 d GU .
H111 H 0.1240(4) 0.7696(6) 0.4413(3) 0.092 Uiso 1 d G .
C112 C 0.0786(3) 0.7383(3) 0.3709(3) 0.079(4) Uani 1 d GU .
H112 H 0.0738(4) 0.6961(4) 0.3834(5) 0.094 Uiso 1 d G .
C113 C -0.0404(3) 0.7650(4) 0.3123(3) 0.068(3) Uani 1 d GU .
C114 C -0.0420(3) 0.8311(4) 0.2982(3) 0.092(4) Uani 1 d GU .
H114 H -0.0315(4) 0.8446(6) 0.2704(4) 0.111 Uiso 1 d G .
C115 C -0.0588(3) 0.8773(3) 0.3249(4) 0.094(4) Uani 1 d GU .
H115 H -0.0599(4) 0.9225(3) 0.3153(5) 0.113 Uiso 1 d G .
C116 C -0.0741(3) 0.8576(4) 0.3657(4) 0.078(3) Uani 1 d GU .
C117 C -0.0726(3) 0.7915(5) 0.3798(3) 0.106(4) Uani 1 d GU .
H117 H -0.0830(4) 0.7779(7) 0.4076(4) 0.127 Uiso 1 d G .
C118 C -0.0557(3) 0.7452(3) 0.3531(4) 0.107(4) Uani 1 d GU .
H118 H -0.0546(4) 0.7000(4) 0.3627(5) 0.129 Uiso 1 d G .
C119 C -0.1024(3) 0.6710(6) 0.2455(4) 0.090(4) Uani 1 d GU .
C120 C -0.1330(4) 0.7201(5) 0.2211(4) 0.134(5) Uani 1 d GU .
H120 H -0.1245(6) 0.7549(6) 0.2027(5) 0.161 Uiso 1 d G .
C121 C -0.1761(3) 0.7184(5) 0.2238(4) 0.155(6) Uani 1 d GU .
H121 H -0.1970(5) 0.7520(7) 0.2071(6) 0.186 Uiso 1 d G .
C122 C -0.1885(3) 0.6675(6) 0.2508(5) 0.137(5) Uani 1 d GU .
H122 H -0.2179(3) 0.6664(9) 0.2526(7) 0.164 Uiso 1 d G .
C123 C -0.1579(4) 0.6184(5) 0.2751(4) 0.145(5) Uani 1 d GU .
H123 H -0.1664(6) 0.5836(6) 0.2936(6) 0.174 Uiso 1 d G .
C124 C -0.1149(4) 0.6201(5) 0.2725(4) 0.117(4) Uani 1 d GU .
H124 H -0.0939(5) 0.5865(6) 0.2891(5) 0.141 Uiso 1 d G .
C125 C -0.0810(3) 0.5872(5) 0.1695(3) 0.087(4) Uani 1 d GU .
C126 C -0.1134(4) 0.6216(4) 0.1296(4) 0.122(5) Uani 1 d GU .
H126 H -0.1112(5) 0.6681(4) 0.1271(6) 0.146 Uiso 1 d G .
C127 C -0.1490(3) 0.5881(5) 0.0932(3) 0.123(5) Uani 1 d GU .
H127 H -0.1711(4) 0.6116(7) 0.0659(4) 0.147 Uiso 1 d G .
C128 C -0.1522(3) 0.5201(5) 0.0968(3) 0.091(4) Uani 1 d GU .
H128 H -0.1765(3) 0.4972(7) 0.0719(4) 0.109 Uiso 1 d G .
C129 C -0.1198(4) 0.4857(4) 0.1368(4) 0.112(4) Uani 1 d GU .
H129 H -0.1220(5) 0.4393(4) 0.1392(6) 0.135 Uiso 1 d G .
C130 C -0.0842(3) 0.5193(5) 0.1731(3) 0.112(5) Uani 1 d GU .
H130 H -0.0621(4) 0.4957(7) 0.2005(4) 0.134 Uiso 1 d G .
C131 C 0.0117(3) 0.5964(6) 0.1673(4) 0.129(5) Uani 1 d GU .
C132 C 0.0052(3) 0.6222(4) 0.1169(5) 0.150(5) Uani 1 d GU .
H132 H -0.0051(5) 0.6661(5) 0.1087(8) 0.181 Uiso 1 d G .
C133 C 0.0139(4) 0.5837(6) 0.0783(4) 0.163(5) Uani 1 d GU .
H133 H 0.0095(5) 0.6012(9) 0.0438(4) 0.196 Uiso 1 d G .
C134 C 0.0290(4) 0.5194(6) 0.0903(5) 0.201(7) Uani 1 d GU .
H134 H 0.0350(6) 0.4930(8) 0.0639(6) 0.241 Uiso 1 d G .
C135 C 0.0355(4) 0.4936(5) 0.1407(6) 0.196(7) Uani 1 d GU .
H135 H 0.0458(6) 0.4497(5) 0.1488(8) 0.236 Uiso 1 d G .
C136 C 0.0268(4) 0.5321(6) 0.1793(4) 0.171(6) Uani 1 d GU .
H136 H 0.0312(5) 0.5145(9) 0.2137(5) 0.205 Uiso 1 d G .
C137 C 0.0781(3) 0.6753(6) 0.2438(4) 0.102(4) Uani 1 d GU .
C138 C 0.0898(4) 0.7231(5) 0.2134(4) 0.126(5) Uani 1 d GU .
H138 H 0.0688(5) 0.7565(6) 0.1962(6) 0.151 Uiso 1 d G .
C139 C 0.1319(4) 0.7221(5) 0.2083(4) 0.129(5) Uani 1 d GU .
H139 H 0.1398(6) 0.7547(7) 0.1875(5) 0.155 Uiso 1 d G .
C140 C 0.1625(3) 0.6732(6) 0.2335(5) 0.131(5) Uani 1 d GU .
H140 H 0.1913(3) 0.6725(9) 0.2300(7) 0.157 Uiso 1 d G .
C141 C 0.1509(4) 0.6254(5) 0.2638(4) 0.134(5) Uani 1 d GU .
H141 H 0.1718(5) 0.5921(6) 0.2811(6) 0.161 Uiso 1 d G .
C142 C 0.1087(4) 0.6265(5) 0.2690(4) 0.122(5) Uani 1 d GU .
H142 H 0.1008(6) 0.5938(6) 0.2897(5) 0.146 Uiso 1 d G .
C201 C -0.1602(3) 1.0475(4) 0.4650(4) 0.062(3) Uani 1 d GU .
C202 C -0.1590(3) 1.0375(3) 0.5171(4) 0.067(3) Uani 1 d GU .
C203 C -0.1805(3) 1.0816(5) 0.5404(3) 0.072(3) Uani 1 d GU .
C204 C -0.2031(3) 1.1356(4) 0.5115(4) 0.066(3) Uani 1 d GU .
C205 C -0.2042(3) 1.1455(4) 0.4594(4) 0.069(3) Uani 1 d GU .
C206 C -0.1828(3) 1.1015(5) 0.4361(3) 0.075(3) Uani 1 d GU .
C207 C -0.1405(3) 1.0006(4) 0.4371(3) 0.069(3) Uani 1 d GU .
C208 C -0.0994(3) 1.0162(3) 0.4323(3) 0.104(4) Uani 1 d GU .
H208 H -0.0856(4) 1.0574(4) 0.4449(5) 0.125 Uiso 1 d G .
C209 C -0.0783(2) 0.9716(5) 0.4090(4) 0.110(4) Uani 1 d GU .
H209 H -0.0502(3) 0.9823(7) 0.4057(6) 0.132 Uiso 1 d G .
C210 C -0.0984(3) 0.9113(4) 0.3905(3) 0.085(4) Uani 1 d GU .
C211 C -0.1395(3) 0.8957(4) 0.3954(3) 0.092(4) Uani 1 d GU .
H211 H -0.1533(4) 0.8545(4) 0.3828(5) 0.111 Uiso 1 d G .
C212 C -0.1606(2) 0.9403(5) 0.4187(3) 0.077(3) Uani 1 d GU .
H212 H -0.1887(3) 0.9296(7) 0.4220(5) 0.093 Uiso 1 d G .
C213 C -0.1277(3) 0.9883(4) 0.5513(3) 0.068(3) Uani 1 d GU .
C214 C -0.0839(3) 1.0037(3) 0.5827(4) 0.112(5) Uani 1 d GU .
H214 H -0.0729(5) 1.0471(4) 0.5825(5) 0.135 Uiso 1 d G .
C215 C -0.0564(3) 0.9555(5) 0.6144(3) 0.128(5) Uani 1 d GU .
H215 H -0.0265(3) 0.9660(7) 0.6359(5) 0.153 Uiso 1 d G .
C216 C -0.0725(3) 0.8919(4) 0.6146(3) 0.072(3) Uani 1 d GU .
C217 C -0.1163(3) 0.8765(3) 0.5832(4) 0.085(4) Uani 1 d GU .
H217 H -0.1273(5) 0.8331(4) 0.5833(5) 0.102 Uiso 1 d G .
C218 C -0.1439(2) 0.9247(5) 0.5515(3) 0.089(4) Uani 1 d GU .
H218 H -0.1737(3) 0.9142(7) 0.5300(4) 0.106 Uiso 1 d G .
C219 C -0.1805(3) 1.0725(4) 0.5972(3) 0.073(3) Uani 1 d GU .
C220 C -0.1511(3) 1.1061(4) 0.6405(4) 0.120(5) Uani 1 d GU .
H220 H -0.1300(4) 1.1361(6) 0.6352(6) 0.144 Uiso 1 d G .
C221 C -0.1525(3) 1.0958(5) 0.6915(3) 0.133(5) Uani 1 d GU .
H221 H -0.1324(4) 1.1187(7) 0.7211(4) 0.160 Uiso 1 d G .
C222 C -0.1833(4) 1.0518(5) 0.6993(3) 0.114(4) Uani 1 d GU .
H222 H -0.1844(5) 1.0447(7) 0.7342(3) 0.137 Uiso 1 d G .
C223 C -0.2127(3) 1.0182(4) 0.6560(4) 0.079(4) Uani 1 d GU .
H223 H -0.2338(4) 0.9881(5) 0.6613(6) 0.094 Uiso 1 d G .
C224 C -0.2113(3) 1.0285(4) 0.6049(3) 0.070(3) Uani 1 d GU .
H224 H -0.2314(4) 1.0055(6) 0.5754(4) 0.084 Uiso 1 d G .
C225 C -0.2296(4) 1.1826(4) 0.5337(3) 0.081(4) Uani 1 d GU .
C226 C -0.2083(3) 1.2381(5) 0.5613(4) 0.120(5) Uani 1 d GU .
H226 H -0.1774(3) 1.2454(8) 0.5670(6) 0.144 Uiso 1 d G .
C227 C -0.2321(4) 1.2832(4) 0.5804(4) 0.136(5) Uani 1 d GU .
H227 H -0.2176(5) 1.3212(5) 0.5992(5) 0.163 Uiso 1 d G .
C228 C -0.2773(4) 1.2726(4) 0.5721(4) 0.124(5) Uani 1 d GU .
H228 H -0.2937(5) 1.3034(6) 0.5852(6) 0.149 Uiso 1 d G .
C229 C -0.2986(3) 1.2171(5) 0.5445(4) 0.102(4) Uani 1 d GU .
H229 H -0.3296(3) 1.2098(8) 0.5388(6) 0.123 Uiso 1 d G .
C230 C -0.2748(4) 1.1720(4) 0.5254(3) 0.090(4) Uani 1 d GU .
H230 H -0.2894(5) 1.1340(5) 0.5065(5) 0.108 Uiso 1 d G .
C231 C -0.2287(3) 1.2053(3) 0.4277(3) 0.067(3) Uani 1 d GU .
C232 C -0.2059(2) 1.2645(4) 0.4427(3) 0.091(4) Uani 1 d GU .
H232 H -0.1770(3) 1.2650(7) 0.4695(4) 0.110 Uiso 1 d G .
C233 C -0.2253(3) 1.3229(3) 0.4186(4) 0.098(4) Uani 1 d GU .
H233 H -0.2097(5) 1.3634(4) 0.4289(5) 0.117 Uiso 1 d G .
C234 C -0.2676(3) 1.3222(4) 0.3794(4) 0.089(4) Uani 1 d GU .
H234 H -0.2809(5) 1.3621(5) 0.3629(5) 0.107 Uiso 1 d G .
C235 C -0.2904(3) 1.2630(5) 0.3643(3) 0.096(4) Uani 1 d GU .
H235 H -0.3193(3) 1.2625(8) 0.3376(4) 0.116 Uiso 1 d G .
C236 C -0.2709(3) 1.2046(4) 0.3885(3) 0.083(4) Uani 1 d GU .
H236 H -0.2866(4) 1.1641(5) 0.3782(5) 0.100 Uiso 1 d G .
C237 C -0.1937(3) 1.1075(5) 0.3732(3) 0.073(3) Uani 1 d GU .
C238 C -0.1742(3) 1.1609(4) 0.3567(4) 0.083(4) Uani 1 d GU .
H238 H -0.1563(4) 1.1911(6) 0.3823(5) 0.100 Uiso 1 d G .
C239 C -0.1811(3) 1.1700(4) 0.3028(4) 0.099(4) Uani 1 d GU .
H239 H -0.1678(4) 1.2065(5) 0.2915(6) 0.119 Uiso 1 d G .
C240 C -0.2074(3) 1.1258(5) 0.2653(3) 0.117(5) Uani 1 d GU .
H240 H -0.2121(5) 1.1320(8) 0.2284(3) 0.140 Uiso 1 d G .
C241 C -0.2269(3) 1.0724(4) 0.2818(4) 0.104(4) Uani 1 d GU .
H241 H -0.2448(4) 1.0422(6) 0.2561(5) 0.125 Uiso 1 d G .
C242 C -0.2200(3) 1.0633(4) 0.3357(4) 0.090(4) Uani 1 d GU .
H242 H -0.2333(4) 1.0268(5) 0.3470(6) 0.108 Uiso 1 d G .
C301 C 0.0531(3) 0.7071(4) 0.7603(3) 0.081(4) Uani 1 d GU .
C302 C 0.0975(4) 0.7071(4) 0.7624(3) 0.078(4) Uani 1 d GU .
C303 C 0.1284(3) 0.6652(5) 0.7975(4) 0.085(4) Uani 1 d GU .
C304 C 0.1149(3) 0.6233(4) 0.8305(3) 0.078(4) Uani 1 d GU .
C305 C 0.0704(4) 0.6234(4) 0.8284(4) 0.096(4) Uani 1 d GU .
C306 C 0.0396(3) 0.6653(5) 0.7933(4) 0.090(4) Uani 1 d GU .
C307 C 0.0183(3) 0.7561(4) 0.7252(4) 0.082(4) Uani 1 d GU .
C308 C 0.0211(3) 0.8231(5) 0.7365(3) 0.151(6) Uani 1 d GU .
H308 H 0.0427(4) 0.8390(7) 0.7686(4) 0.181 Uiso 1 d G .
C309 C -0.0077(3) 0.8669(3) 0.7010(4) 0.149(6) Uani 1 d GU .
H309 H -0.0059(5) 0.9127(3) 0.7087(6) 0.179 Uiso 1 d G .
C310 C -0.0393(3) 0.8437(4) 0.6541(4) 0.077(4) Uani 1 d GU .
C311 C -0.0420(3) 0.7767(5) 0.6427(3) 0.079(4) Uani 1 d GU .
H311 H -0.0636(4) 0.7608(7) 0.6107(4) 0.094 Uiso 1 d G .
C312 C -0.0132(3) 0.7329(3) 0.6783(4) 0.092(4) Uani 1 d GU .
H312 H -0.0151(5) 0.6872(3) 0.6705(6) 0.110 Uiso 1 d G .
C313 C 0.1130(3) 0.7615(4) 0.7286(4) 0.082(4) Uani 1 d GU .
C314 C 0.1452(3) 0.8069(4) 0.7568(3) 0.092(4) Uani 1 d GU .
H314 H 0.1553(4) 0.8072(6) 0.7948(3) 0.110 Uiso 1 d G .
C315 C 0.1626(2) 0.8517(3) 0.7295(4) 0.085(3) Uani 1 d GU .
H315 H 0.1846(3) 0.8826(5) 0.7488(5) 0.102 Uiso 1 d G .
C316 C 0.1479(3) 0.8511(3) 0.6740(4) 0.072(3) Uani 1 d GU .
C317 C 0.1157(3) 0.8057(4) 0.6458(3) 0.102(4) Uani 1 d GU .
H317 H 0.1056(4) 0.8053(6) 0.6078(3) 0.122 Uiso 1 d G .
C318 C 0.0983(2) 0.7609(4) 0.6731(4) 0.107(4) Uani 1 d GU .
H318 H 0.0763(3) 0.7299(5) 0.6538(5) 0.129 Uiso 1 d G .
C319 C 0.1771(3) 0.6650(5) 0.7960(4) 0.093(4) Uani 1 d GU .
C320 C 0.2133(4) 0.6976(5) 0.8323(3) 0.129(5) Uani 1 d GU .
H320 H 0.2098(6) 0.7189(7) 0.8624(4) 0.155 Uiso 1 d G .
C321 C 0.2544(3) 0.6990(5) 0.8245(4) 0.153(6) Uani 1 d GU .
H321 H 0.2791(4) 0.7212(7) 0.8493(6) 0.184 Uiso 1 d G .
C322 C 0.2594(3) 0.6677(5) 0.7803(5) 0.139(5) Uani 1 d GU .
H322 H 0.2876(3) 0.6687(8) 0.7750(7) 0.167 Uiso 1 d G .
C323 C 0.2233(4) 0.6352(4) 0.7440(4) 0.124(5) Uani 1 d GU .
H323 H 0.2267(6) 0.6139(6) 0.7139(5) 0.149 Uiso 1 d G .
C324 C 0.1821(3) 0.6339(4) 0.7518(4) 0.117(5) Uani 1 d GU .
H324 H 0.1574(4) 0.6116(6) 0.7270(5) 0.140 Uiso 1 d G .
C325 C 0.1514(3) 0.5886(5) 0.8704(4) 0.087(4) Uani 1 d GU .
C326 C 0.1774(4) 0.6098(3) 0.9211(4) 0.127(5) Uani 1 d GU .
H326 H 0.1729(5) 0.6525(4) 0.9329(6) 0.152 Uiso 1 d G .
C327 C 0.2099(3) 0.5686(5) 0.9545(3) 0.137(5) Uani 1 d GU .
H327 H 0.2276(5) 0.5832(7) 0.9892(4) 0.164 Uiso 1 d G .
C328 C 0.2165(3) 0.5062(5) 0.9371(4) 0.110(5) Uani 1 d GU .
H328 H 0.2387(4) 0.4780(6) 0.9600(6) 0.132 Uiso 1 d G .
C329 C 0.1905(4) 0.4849(4) 0.8864(4) 0.135(5) Uani 1 d GU .
H329 H 0.1949(5) 0.4422(4) 0.8745(6) 0.162 Uiso 1 d G .
C330 C 0.1579(3) 0.5261(5) 0.8530(3) 0.126(5) Uani 1 d GU .
H330 H 0.1402(5) 0.5116(8) 0.8183(4) 0.151 Uiso 1 d G .
C331 C 0.0568(3) 0.5630(5) 0.8575(4) 0.120(4) Uani 1 d GU .
C332 C 0.0447(4) 0.5782(4) 0.9017(4) 0.155(5) Uani 1 d GU .
H332 H 0.0500(6) 0.6211(5) 0.9166(6) 0.186 Uiso 1 d G .
C333 C 0.0248(4) 0.5307(6) 0.9239(4) 0.166(5) Uani 1 d GU .
H333 H 0.0165(6) 0.5411(9) 0.9541(5) 0.199 Uiso 1 d G .
C334 C 0.0171(4) 0.4679(5) 0.9019(5) 0.163(6) Uani 1 d GU .
H334 H 0.0035(5) 0.4354(7) 0.9171(7) 0.196 Uiso 1 d G .
C335 C 0.0292(4) 0.4526(4) 0.8578(5) 0.157(5) Uani 1 d GU .
H335 H 0.0239(6) 0.4097(5) 0.8428(7) 0.188 Uiso 1 d G .
C336 C 0.0490(4) 0.5001(6) 0.8356(4) 0.154(5) Uani 1 d GU .
H336 H 0.0573(6) 0.4897(9) 0.8054(5) 0.185 Uiso 1 d G .
C337 C -0.0085(3) 0.6653(6) 0.7955(4) 0.098(4) Uani 1 d GU .
C338 C -0.0183(3) 0.7157(5) 0.8251(4) 0.125(5) Uani 1 d GU .
H338 H 0.0039(5) 0.7476(6) 0.8421(5) 0.150 Uiso 1 d G .
C339 C -0.0606(4) 0.7196(5) 0.8298(4) 0.133(5) Uani 1 d GU .
H339 H -0.0673(6) 0.7540(6) 0.8500(6) 0.159 Uiso 1 d G .
C340 C -0.0930(3) 0.6729(6) 0.8049(4) 0.114(5) Uani 1 d GU .
H340 H -0.1219(3) 0.6755(8) 0.8081(6) 0.137 Uiso 1 d G .
C341 C -0.0833(3) 0.6225(5) 0.7753(4) 0.124(5) Uani 1 d GU .
H341 H -0.1054(5) 0.5906(6) 0.7584(5) 0.148 Uiso 1 d G .
C342 C -0.0410(4) 0.6187(5) 0.7707(4) 0.115(4) Uani 1 d GU .
H342 H -0.0342(6) 0.5842(6) 0.7504(5) 0.138 Uiso 1 d G .
C401 C 0.2325(2) 1.0493(4) 0.5804(3) 0.062(3) Uani 1 d GU .
C402 C 0.2305(2) 1.0415(3) 0.5278(3) 0.053(3) Uani 1 d GU .
C403 C 0.2521(3) 1.0863(4) 0.5053(2) 0.054(3) Uani 1 d GU .
C404 C 0.2757(3) 1.1388(4) 0.5354(4) 0.058(3) Uani 1 d GU .
C405 C 0.2776(2) 1.1466(3) 0.5881(4) 0.067(3) Uani 1 d GU .
C406 C 0.2560(3) 1.1018(4) 0.6105(2) 0.066(3) Uani 1 d GU .
C407 C 0.2077(3) 0.9952(4) 0.6045(3) 0.068(3) Uani 1 d GU .
C408 C 0.1613(3) 0.9912(3) 0.5890(3) 0.093(4) Uani 1 d GU .
H408 H 0.1431(4) 1.0214(5) 0.5636(4) 0.112 Uiso 1 d G .
C409 C 0.1414(2) 0.9430(4) 0.6107(3) 0.080(4) Uani 1 d GU .
H409 H 0.1097(2) 0.9403(6) 0.6001(5) 0.096 Uiso 1 d G .
C410 C 0.1681(3) 0.8988(3) 0.6479(3) 0.065(3) Uani 1 d GU .
C411 C 0.2145(3) 0.9028(4) 0.6635(3) 0.074(4) Uani 1 d GU .
H411 H 0.2327(4) 0.8726(5) 0.6889(4) 0.089 Uiso 1 d G .
C412 C 0.2344(2) 0.9510(4) 0.6418(3) 0.076(4) Uani 1 d GU .
H412 H 0.2661(2) 0.9537(6) 0.6524(5) 0.091 Uiso 1 d G .
C413 C 0.2013(2) 0.9865(4) 0.4924(3) 0.054(3) Uani 1 d GU .
C414 C 0.1631(3) 1.0076(3) 0.4517(3) 0.109(5) Uani 1 d GU .
H414 H 0.1562(4) 1.0532(3) 0.4475(5) 0.130 Uiso 1 d G .
C415 C 0.1350(2) 0.9621(5) 0.4173(3) 0.095(4) Uani 1 d GU .
H415 H 0.1090(3) 0.9766(6) 0.3895(4) 0.114 Uiso 1 d G .
C416 C 0.1452(3) 0.8953(4) 0.4236(3) 0.066(3) Uani 1 d GU .
C417 C 0.1833(3) 0.8742(3) 0.4643(3) 0.070(3) Uani 1 d GU .
H417 H 0.1903(4) 0.8285(3) 0.4686(5) 0.084 Uiso 1 d G .
C418 C 0.2114(2) 0.9197(4) 0.4987(3) 0.075(4) Uani 1 d GU .
H418 H 0.2375(3) 0.9052(6) 0.5265(3) 0.090 Uiso 1 d G .
C419 C 0.2556(3) 1.0714(4) 0.4509(3) 0.068(3) Uani 1 d GU .
C420 C 0.2395(3) 1.1169(4) 0.4098(4) 0.077(3) Uani 1 d GU .
H420 H 0.2234(4) 1.1546(4) 0.4146(5) 0.093 Uiso 1 d G .
C421 C 0.2469(3) 1.1075(4) 0.3617(3) 0.102(4) Uani 1 d GU .
H421 H 0.2358(4) 1.1387(6) 0.3337(4) 0.122 Uiso 1 d G .
C422 C 0.2703(3) 1.0525(5) 0.3547(3) 0.097(4) Uani 1 d GU .
H422 H 0.2754(4) 1.0461(7) 0.3218(4) 0.116 Uiso 1 d G .
C423 C 0.2864(3) 1.0070(4) 0.3958(4) 0.085(4) Uani 1 d GU .
H423 H 0.3025(4) 0.9694(5) 0.3910(6) 0.102 Uiso 1 d G .
C424 C 0.2791(3) 1.0164(4) 0.4439(3) 0.094(4) Uani 1 d GU .
H424 H 0.2900(4) 0.9852(5) 0.4719(4) 0.113 Uiso 1 d G .
C425 C 0.3027(3) 1.1837(4) 0.5134(4) 0.081(4) Uani 1 d GU .
C426 C 0.2850(3) 1.2384(5) 0.4820(4) 0.104(4) Uani 1 d GU .
H426 H 0.2545(3) 1.2504(7) 0.4747(5) 0.125 Uiso 1 d G .
C427 C 0.3119(4) 1.2757(4) 0.4611(3) 0.113(4) Uani 1 d GU .
H427 H 0.2999(5) 1.3131(5) 0.4396(5) 0.136 Uiso 1 d G .
C428 C 0.3565(3) 1.2583(4) 0.4717(4) 0.107(4) Uani 1 d GU .
H428 H 0.3749(5) 1.2838(6) 0.4575(5) 0.128 Uiso 1 d G .
C429 C 0.3742(3) 1.2036(5) 0.5032(4) 0.092(4) Uani 1 d GU .
H429 H 0.4046(3) 1.1916(7) 0.5104(6) 0.110 Uiso 1 d G .
C430 C 0.3473(4) 1.1663(3) 0.5240(3) 0.087(4) Uani 1 d GU .
H430 H 0.3594(5) 1.1288(4) 0.5455(4) 0.105 Uiso 1 d G .
C431 C 0.2961(3) 1.2118(4) 0.6150(4) 0.094(4) Uani 1 d GU .
C432 C 0.2749(3) 1.2727(6) 0.6044(4) 0.120(5) Uani 1 d GU .
H432 H 0.2461(3) 1.2765(8) 0.5777(5) 0.144 Uiso 1 d G .
C433 C 0.2958(4) 1.3280(4) 0.6328(4) 0.129(5) Uani 1 d GU .
H433 H 0.2813(5) 1.3696(5) 0.6256(6) 0.154 Uiso 1 d G .
C434 C 0.3379(4) 1.3224(4) 0.6719(4) 0.140(6) Uani 1 d GU .
H434 H 0.3522(5) 1.3602(6) 0.6913(6) 0.168 Uiso 1 d G .
C435 C 0.3592(3) 1.2615(6) 0.6824(3) 0.103(4) Uani 1 d GU .
H435 H 0.3879(3) 1.2577(8) 0.7091(4) 0.123 Uiso 1 d G .
C436 C 0.3383(3) 1.2063(4) 0.6540(4) 0.091(4) Uani 1 d GU .
H436 H 0.3528(5) 1.1647(5) 0.6612(6) 0.109 Uiso 1 d G .
C437 C 0.2595(3) 1.1092(5) 0.6670(3) 0.078(4) Uani 1 d GU .
C438 C 0.2380(3) 1.1590(4) 0.6847(4) 0.107(4) Uani 1 d GU .
H438 H 0.2165(4) 1.1861(6) 0.6595(5) 0.129 Uiso 1 d G .
C439 C 0.2478(3) 1.1694(4) 0.7391(4) 0.103(5) Uani 1 d GU .
H439 H 0.2331(5) 1.2034(5) 0.7512(6) 0.124 Uiso 1 d G .
C440 C 0.2792(3) 1.1298(5) 0.7758(3) 0.095(4) Uani 1 d GU .
H440 H 0.2860(5) 1.1368(7) 0.8130(3) 0.114 Uiso 1 d G .
C441 C 0.3008(3) 1.0799(5) 0.7581(4) 0.100(4) Uani 1 d GU .
H441 H 0.3222(4) 1.0529(6) 0.7833(5) 0.120 Uiso 1 d G .
C442 C 0.2909(3) 1.0696(4) 0.7037(4) 0.091(4) Uani 1 d GU .
H442 H 0.3056(4) 1.0355(5) 0.6916(6) 0.110 Uiso 1 d G .
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
C101 C106 1.39 . yes
C101 C102 1.39 . yes
C101 C107 1.502 . yes
C102 C103 1.39 . yes
C102 C113 1.510 . yes
C103 C104 1.39 . yes
C103 C119 1.453 . yes
C104 C105 1.39 . yes
C104 C125 1.603 . yes
C105 C106 1.39 . yes
C105 C131 1.545 . yes
C106 C137 1.512 . yes
C107 C108 1.39 . yes
C107 C112 1.39 . yes
C108 C109 1.39 . yes
C108 H108 0.95 . ?
C109 C110 1.39 . yes
C109 H109 0.95 . ?
C110 C111 1.39 . yes
C110 C416 1.520 . yes
C111 C112 1.39 . yes
C111 H111 0.95 . ?
C112 H112 0.95 . ?
C113 C118 1.39 . yes
C113 C114 1.39 . yes
C114 C115 1.39 . yes
C114 H114 0.95 . ?
C115 C116 1.39 . yes
C115 H115 0.95 . ?
C116 C117 1.39 . yes
C116 C210 1.603 . yes
C117 C118 1.39 . yes
C117 H117 0.95 . ?
C118 H118 0.95 . ?
C119 C124 1.39 . yes
C119 C120 1.39 . yes
C120 C121 1.39 . yes
C120 H120 0.95 . ?
C121 C122 1.39 . yes
C121 H121 0.95 . ?
C122 C123 1.39 . yes
C122 H122 0.95 . ?
C123 C124 1.39 . yes
C123 H123 0.95 . ?
C124 H124 0.95 . ?
C125 C130 1.39 . yes
C125 C126 1.39 . yes
C126 C127 1.39 . yes
C126 H126 0.95 . ?
C127 C128 1.39 . yes
C127 H127 0.95 . ?
C128 C129 1.39 . yes
C128 H128 0.95 . ?
C129 C130 1.39 . yes
C129 H129 0.95 . ?
C130 H130 0.95 . ?
C131 C132 1.39 . yes
C131 C136 1.39 . yes
C132 C133 1.39 . yes
C132 H132 0.95 . ?
C133 C134 1.39 . yes
C133 H133 0.95 . ?
C134 C135 1.39 . yes
C134 H134 0.95 . ?
C135 C136 1.39 . yes
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C137 C142 1.39 . yes
C137 C138 1.39 . yes
C138 C139 1.39 . yes
C138 H138 0.95 . ?
C139 C140 1.39 . yes
C139 H139 0.95 . ?
C140 C141 1.39 . yes
C140 H140 0.95 . ?
C141 C142 1.39 . yes
C141 H141 0.95 . ?
C142 H142 0.95 . ?
C201 C206 1.39 . yes
C201 C202 1.39 . yes
C201 C207 1.470 . yes
C202 C203 1.39 . yes
C202 C213 1.483 . yes
C203 C204 1.39 . yes
C203 C219 1.523 . yes
C204 C205 1.39 . yes
C204 C225 1.519 . yes
C205 C206 1.39 . yes
C205 C231 1.532 . yes
C206 C237 1.596 . yes
C207 C212 1.39 . yes
C207 C208 1.39 . yes
C208 C209 1.39 . yes
C208 H208 0.95 . ?
C209 C210 1.39 . yes
C209 H209 0.95 . ?
C210 C211 1.39 . yes
C211 C212 1.39 . yes
C211 H211 0.95 . ?
C212 H212 0.95 . ?
C213 C218 1.39 . yes
C213 C214 1.39 . yes
C214 C215 1.39 . yes
C214 H214 0.95 . ?
C215 C216 1.39 . yes
C215 H215 0.95 . ?
C216 C217 1.39 . yes
C216 C310 1.556 . yes
C217 C218 1.39 . yes
C217 H217 0.95 . ?
C218 H218 0.95 . ?
C219 C220 1.39 . yes
C219 C224 1.39 . yes
C220 C221 1.39 . yes
C220 H220 0.95 . ?
C221 C222 1.39 . yes
C221 H221 0.95 . ?
C222 C223 1.39 . yes
C222 H222 0.95 . ?
C223 C224 1.39 . yes
C223 H223 0.95 . ?
C224 H224 0.95 . ?
C225 C226 1.39 . yes
C225 C230 1.39 . yes
C226 C227 1.39 . yes
C226 H226 0.95 . ?
C227 C228 1.39 . yes
C227 H227 0.95 . ?
C228 C229 1.39 . yes
C228 H228 0.95 . ?
C229 C230 1.39 . yes
C229 H229 0.95 . ?
C230 H230 0.95 . ?
C231 C236 1.39 . yes
C231 C232 1.39 . yes
C232 C233 1.39 . yes
C232 H232 0.95 . ?
C233 C234 1.39 . yes
C233 H233 0.95 . ?
C234 C235 1.39 . yes
C234 H234 0.95 . ?
C235 C236 1.39 . yes
C235 H235 0.95 . ?
C236 H236 0.95 . ?
C237 C242 1.39 . yes
C237 C238 1.39 . yes
C238 C239 1.39 . yes
C238 H238 0.95 . ?
C239 C240 1.39 . yes
C239 H239 0.95 . ?
C240 C241 1.39 . yes
C240 H240 0.95 . ?
C241 C242 1.39 . yes
C241 H241 0.95 . ?
C242 H242 0.95 . ?
C301 C306 1.39 . yes
C301 C302 1.39 . yes
C301 C307 1.543 . yes
C302 C303 1.39 . yes
C302 C313 1.606 . yes
C303 C304 1.39 . yes
C303 C319 1.558 . yes
C304 C305 1.39 . yes
C304 C325 1.459 . yes
C305 C306 1.39 . yes
C305 C331 1.589 . yes
C306 C337 1.545 . yes
C307 C312 1.39 . yes
C307 C308 1.39 . yes
C308 C309 1.39 . yes
C308 H308 0.95 . ?
C309 C310 1.39 . yes
C309 H309 0.95 . ?
C310 C311 1.39 . yes
C311 C312 1.39 . yes
C311 H311 0.95 . ?
C312 H312 0.95 . ?
C313 C318 1.39 . yes
C313 C314 1.39 . yes
C314 C315 1.39 . yes
C314 H314 0.95 . ?
C315 C316 1.39 . yes
C315 H315 0.95 . ?
C316 C317 1.39 . yes
C316 C410 1.461 . yes
C317 C318 1.39 . yes
C317 H317 0.95 . ?
C318 H318 0.95 . ?
C319 C324 1.39 . yes
C319 C320 1.39 . yes
C320 C321 1.39 . yes
C320 H320 0.95 . ?
C321 C322 1.39 . yes
C321 H321 0.95 . ?
C322 C323 1.39 . yes
C322 H322 0.95 . ?
C323 C324 1.39 . yes
C323 H323 0.95 . ?
C324 H324 0.95 . ?
C325 C326 1.39 . yes
C325 C330 1.39 . yes
C326 C327 1.39 . yes
C326 H326 0.95 . ?
C327 C328 1.39 . yes
C327 H327 0.95 . ?
C328 C329 1.39 . yes
C328 H328 0.95 . ?
C329 C330 1.39 . yes
C329 H329 0.95 . ?
C330 H330 0.95 . ?
C331 C336 1.39 . yes
C331 C332 1.39 . yes
C332 C333 1.39 . yes
C332 H332 0.95 . ?
C333 C334 1.39 . yes
C333 H333 0.95 . ?
C334 C335 1.39 . yes
C334 H334 0.95 . ?
C335 C336 1.39 . yes
C335 H335 0.95 . ?
C336 H336 0.95 . ?
C337 C338 1.39 . yes
C337 C342 1.39 . yes
C338 C339 1.39 . yes
C338 H338 0.95 . ?
C339 C340 1.39 . yes
C339 H339 0.95 . ?
C340 C341 1.39 . yes
C340 H340 0.95 . ?
C341 C342 1.39 . yes
C341 H341 0.95 . ?
C342 H342 0.95 . ?
C401 C402 1.39 . yes
C401 C406 1.39 . yes
C401 C407 1.607 . yes
C402 C403 1.39 . yes
C402 C413 1.550 . yes
C403 C404 1.39 . yes
C403 C419 1.518 . yes
C404 C405 1.39 . yes
C404 C425 1.501 . yes
C405 C406 1.39 . yes
C405 C431 1.526 . yes
C406 C437 1.476 . yes
C407 C412 1.39 . yes
C407 C408 1.39 . yes
C408 C409 1.39 . yes
C408 H408 0.95 . ?
C409 C410 1.39 . yes
C409 H409 0.95 . ?
C410 C411 1.39 . yes
C411 C412 1.39 . yes
C411 H411 0.95 . ?
C412 H412 0.95 . ?
C413 C414 1.39 . yes
C413 C418 1.39 . yes
C414 C415 1.39 . yes
C414 H414 0.95 . ?
C415 C416 1.39 . yes
C415 H415 0.95 . ?
C416 C417 1.39 . yes
C417 C418 1.39 . yes
C417 H417 0.95 . ?
C418 H418 0.95 . ?
C419 C424 1.39 . yes
C419 C420 1.39 . yes
C420 C421 1.39 . yes
C420 H420 0.95 . ?
C421 C422 1.39 . yes
C421 H421 0.95 . ?
C422 C423 1.39 . yes
C422 H422 0.95 . ?
C423 C424 1.39 . yes
C423 H423 0.95 . ?
C424 H424 0.95 . ?
C425 C426 1.39 . yes
C425 C430 1.39 . yes
C426 C427 1.39 . yes
C426 H426 0.95 . ?
C427 C428 1.39 . yes
C427 H427 0.95 . ?
C428 C429 1.39 . yes
C428 H428 0.95 . ?
C429 C430 1.39 . yes
C429 H429 0.95 . ?
C430 H430 0.95 . ?
C431 C432 1.39 . yes
C431 C436 1.39 . yes
C432 C433 1.39 . yes
C432 H432 0.95 . ?
C433 C434 1.39 . yes
C433 H433 0.95 . ?
C434 C435 1.39 . yes
C434 H434 0.95 . ?
C435 C436 1.39 . yes
C435 H435 0.95 . ?
C436 H436 0.95 . ?
C437 C438 1.39 . yes
C437 C442 1.39 . yes
C438 C439 1.39 . yes
C438 H438 0.95 . ?
C439 C440 1.39 . yes
C439 H439 0.95 . ?
C440 C441 1.39 . yes
C440 H440 0.95 . ?
C441 C442 1.39 . yes
C441 H441 0.95 . ?
C442 H442 0.95 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659915
