#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/12/4021216.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_4021216
loop_
_publ_author_name
'Zi-Bo Li'
'Jing Lin'
'Hui-Chang Zhang'
'Michal Sabat'
'Marilise Hyacinth'
'Lin Pu'
_publ_section_title
;
 Macrocyclic Bisbinaphthyl Fluorophores and Their Acyclic Analogues:
 Signal Amplification and Chiral Recognition
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6284
_journal_page_last               6293
_journal_paper_doi               10.1021/jo049366a
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C162 H156 N8 O14'
_chemical_formula_weight         2438.95
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                107.6200(10)
_cell_angle_beta                 97.1700(10)
_cell_angle_gamma                114.3300(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1790(4)
_cell_length_b                   16.5360(5)
_cell_length_c                   19.6720(6)
_cell_measurement_temperature    153(2)
_cell_volume                     3836.7(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.056
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               4021216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.2796(2) 0.37646(16) 0.87207(13) 0.0529(6) Uani 1 1 d . . .
H1AO H 0.3335 0.3880 0.9023 0.079 Uiso 1 1 calc R . .
O2A O 0.2882(2) 0.39760(19) 0.72260(15) 0.0529(6) Uani 1 1 d . . .
H2AO H 0.3295 0.4503 0.7233 0.079 Uiso 1 1 calc R . .
O3A O 0.4433(2) 0.68638(19) 0.95346(15) 0.0612(7) Uani 1 1 d . . .
H3AO H 0.4205 0.6824 0.9115 0.092 Uiso 1 1 calc R . .
O4A O 0.48353(19) 0.66531(17) 1.09926(14) 0.0487(6) Uani 1 1 d . . .
H4AO H 0.4723 0.6153 1.1048 0.073 Uiso 1 1 calc R . .
O5A O 0.1415(4) 0.4080(3) 0.9780(2) 0.1063(13) Uani 1 1 d . . .
O6A O 0.4423(8) 0.8855(7) 0.8335(5) 0.193(3) Uiso 1 1 d . . .
O7A O 0.1863(7) 0.8629(8) 0.7687(5) 0.182(3) Uani 1 1 d . . .
O1B O 0.84591(19) 0.77326(16) 0.43327(13) 0.0435(5) Uani 1 1 d . . .
H1BO H 0.7925 0.7803 0.4238 0.065 Uiso 1 1 calc R . .
O2B O 1.08782(19) 0.82445(16) 0.52871(12) 0.0458(5) Uani 1 1 d . . .
H2BO H 1.1251 0.8801 0.5333 0.069 Uiso 1 1 calc R . .
O3B O 1.0715(2) 1.05810(17) 0.41526(17) 0.0617(7) Uani 1 1 d . . .
H3BO H 1.1301 1.0644 0.4347 0.093 Uiso 1 1 calc R . .
O4B O 0.8253(2) 1.03200(17) 0.37816(14) 0.0553(6) Uani 1 1 d . . .
H4BO H 0.7786 0.9858 0.3829 0.083 Uiso 1 1 calc R . .
O5B O 0.7574(7) 0.7211(5) 0.2644(4) 0.166(2) Uani 1 1 d . . .
O6B O 0.7126(5) 0.2056(4) 0.5236(3) 0.143(2) Uani 1 1 d . . .
O7B O 0.4337(4) 0.2184(3) 0.4246(2) 0.0944(11) Uani 1 1 d . . .
N1A N 0.3557(3) 0.5799(2) 0.73673(16) 0.0516(7) Uani 1 1 d . . .
H1A1 H 0.3712 0.5702 0.7762 0.062 Uiso 1 1 calc R . .
N2A N 0.5279(2) 0.7484(2) 0.84254(16) 0.0505(7) Uani 1 1 d . . .
H2A1 H 0.4685 0.7499 0.8446 0.061 Uiso 1 1 calc R . .
N3A N 0.3561(2) 0.48396(19) 1.08890(15) 0.0437(6) Uani 1 1 d . . .
H3A2 H 0.3779 0.4978 1.0530 0.052 Uiso 1 1 calc R . .
N4A N 0.3162(2) 0.3059(2) 0.97745(14) 0.0461(6) Uani 1 1 d . . .
H4A2 H 0.2578 0.3106 0.9721 0.055 Uiso 1 1 calc R . .
N1B N 1.2366(2) 0.96124(19) 0.49912(16) 0.0423(6) Uani 1 1 d . . .
H1B2 H 1.1743 0.9579 0.4981 0.051 Uiso 1 1 calc R . .
N2B N 1.2661(2) 1.1521(2) 0.51538(16) 0.0457(6) Uani 1 1 d . . .
H2B2 H 1.2596 1.1243 0.4691 0.055 Uiso 1 1 calc R . .
N3B N 0.6690(2) 0.85415(19) 0.33913(15) 0.0436(6) Uani 1 1 d . . .
H3B1 H 0.7304 0.8761 0.3704 0.052 Uiso 1 1 calc R . .
N4B N 0.6437(2) 0.74883(19) 0.43318(16) 0.0446(6) Uani 1 1 d . . .
H4B2 H 0.6536 0.7167 0.3939 0.054 Uiso 1 1 calc R . .
C1A C 0.0772(3) -0.0095(2) 0.6757(2) 0.0555(9) Uani 1 1 d . . .
H1A H 0.0932 -0.0538 0.6872 0.067 Uiso 1 1 calc R . .
C2A C 0.0046(3) -0.0387(3) 0.6093(2) 0.0606(10) Uani 1 1 d . . .
H2A H -0.0267 -0.1024 0.5756 0.073 Uiso 1 1 calc R . .
C3A C -0.0226(3) 0.0240(3) 0.5915(2) 0.0615(10) Uani 1 1 d . . .
H3A H -0.0748 0.0017 0.5471 0.074 Uiso 1 1 calc R . .
C4A C 0.0264(3) 0.1202(3) 0.6387(2) 0.0523(8) Uani 1 1 d . . .
H4A H 0.0100 0.1629 0.6247 0.063 Uiso 1 1 calc R . .
C5A C 0.1518(3) 0.2524(2) 0.76001(18) 0.0445(7) Uani 1 1 d . . .
C6A C 0.2295(3) 0.2821(2) 0.82468(18) 0.0448(7) Uani 1 1 d . . .
C7A C 0.2570(3) 0.2164(2) 0.84319(17) 0.0428(7) Uani 1 1 d . . .
C8A C 0.2067(3) 0.1222(3) 0.7953(2) 0.0505(8) Uani 1 1 d . . .
H8A H 0.2242 0.0791 0.8077 0.061 Uiso 1 1 calc R . .
C9A C 0.1284(3) 0.0882(2) 0.72723(19) 0.0444(7) Uani 1 1 d . . .
C10A C 0.1025(3) 0.1546(2) 0.70948(18) 0.0454(7) Uani 1 1 d . . .
C11A C -0.0578(3) 0.2453(3) 0.7670(2) 0.0572(9) Uani 1 1 d . . .
H11A H -0.0406 0.2013 0.7780 0.069 Uiso 1 1 calc R . .
C12A C -0.1554(3) 0.2405(3) 0.7698(2) 0.0659(11) Uani 1 1 d . . .
H12A H -0.2040 0.1933 0.7825 0.079 Uiso 1 1 calc R . .
C13A C -0.1833(3) 0.3061(4) 0.7536(3) 0.0698(12) Uani 1 1 d . . .
H13A H -0.2504 0.3019 0.7549 0.084 Uiso 1 1 calc R . .
C14A C -0.1119(3) 0.3752(3) 0.7361(2) 0.0619(10) Uani 1 1 d . . .
H14A H -0.1307 0.4188 0.7260 0.074 Uiso 1 1 calc R . .
C15A C 0.0672(3) 0.4558(3) 0.71543(19) 0.0537(9) Uani 1 1 d . . .
H15A H 0.0502 0.5008 0.7061 0.064 Uiso 1 1 calc R . .
C16A C 0.1646(3) 0.4625(3) 0.71174(18) 0.0484(8) Uani 1 1 d . . .
C17A C 0.1914(3) 0.3941(3) 0.72713(18) 0.0471(8) Uani 1 1 d . . .
C18A C 0.1209(3) 0.3218(2) 0.74447(18) 0.0448(7) Uani 1 1 d . . .
C19A C 0.0172(3) 0.3155(3) 0.74787(18) 0.0475(8) Uani 1 1 d . . .
C20A C -0.0102(3) 0.3834(3) 0.73286(19) 0.0512(8) Uani 1 1 d . . .
C21A C 0.2430(3) 0.5353(3) 0.6890(2) 0.0540(9) Uani 1 1 d . . .
H21A H 0.2395 0.5043 0.6376 0.065 Uiso 1 1 calc R . .
H21B H 0.2227 0.5853 0.6921 0.065 Uiso 1 1 calc R . .
C22A C 0.4378(3) 0.6416(3) 0.7109(2) 0.0503(8) Uani 1 1 d . . .
H22A H 0.4152 0.6861 0.7001 0.060 Uiso 1 1 calc R . .
C23A C 0.5463(3) 0.7013(3) 0.7730(2) 0.0527(8) Uani 1 1 d . . .
H23A H 0.5704 0.6562 0.7806 0.063 Uiso 1 1 calc R . .
C24A C 0.6212(3) 0.7926(4) 0.9084(2) 0.0637(10) Uani 1 1 d . . .
H24A H 0.6829 0.8416 0.9021 0.076 Uiso 1 1 calc R . .
H24B H 0.6397 0.7437 0.9129 0.076 Uiso 1 1 calc R . .
C25A C 0.7057(3) 1.0749(3) 1.1387(2) 0.0605(10) Uani 1 1 d . . .
H25A H 0.7622 1.1141 1.1251 0.073 Uiso 1 1 calc R . .
C26A C 0.6866(3) 1.1127(3) 1.2031(2) 0.0578(10) Uani 1 1 d . . .
H26A H 0.7305 1.1776 1.2337 0.069 Uiso 1 1 calc R . .
C27A C 0.6021(3) 1.0561(3) 1.2241(2) 0.0512(8) Uani 1 1 d . . .
H27A H 0.5904 1.0830 1.2690 0.061 Uiso 1 1 calc R . .
C28A C 0.5352(3) 0.9600(2) 1.17899(19) 0.0450(7) Uani 1 1 d . . .
H28A H 0.4779 0.9232 1.1934 0.054 Uiso 1 1 calc R . .
C29A C 0.4851(3) 0.8169(3) 1.06417(19) 0.0453(7) Uani 1 1 d . . .
C30A C 0.5077(3) 0.7802(3) 0.99901(19) 0.0492(8) Uani 1 1 d . . .
C31A C 0.5972(3) 0.8374(3) 0.9782(2) 0.0579(10) Uani 1 1 d . . .
C32A C 0.6592(3) 0.9333(3) 1.0242(2) 0.0636(11) Uani 1 1 d . . .
H32A H 0.7159 0.9721 1.0105 0.076 Uiso 1 1 calc R . .
C33A C 0.6402(3) 0.9749(3) 1.0909(2) 0.0507(8) Uani 1 1 d . . .
C34A C 0.5524(3) 0.9168(2) 1.11153(18) 0.0420(7) Uani 1 1 d . . .
C35A C 0.2897(3) 0.8416(3) 1.0687(3) 0.0620(10) Uani 1 1 d . . .
H35A H 0.3459 0.8843 1.0572 0.074 Uiso 1 1 calc R . .
C36A C 0.1994(4) 0.8520(3) 1.0707(3) 0.0757(14) Uani 1 1 d . . .
H36A H 0.1950 0.9018 1.0603 0.091 Uiso 1 1 calc R . .
C37A C 0.1147(4) 0.7904(3) 1.0879(3) 0.0733(13) Uani 1 1 d . . .
H37A H 0.0539 0.7987 1.0891 0.088 Uiso 1 1 calc R . .
C38A C 0.1205(3) 0.7178(3) 1.1030(2) 0.0586(10) Uani 1 1 d . . .
H38A H 0.0629 0.6763 1.1143 0.070 Uiso 1 1 calc R . .
C39A C 0.2181(3) 0.6271(2) 1.11663(19) 0.0458(7) Uani 1 1 d . . .
H39A H 0.1599 0.5841 1.1265 0.055 Uiso 1 1 calc R . .
C40A C 0.3068(3) 0.6145(2) 1.11687(17) 0.0424(7) Uani 1 1 d . . .
C41A C 0.3946(3) 0.6777(2) 1.09975(17) 0.0395(7) Uani 1 1 d . . .
C42A C 0.3925(3) 0.7530(2) 1.08324(17) 0.0418(7) Uani 1 1 d . . .
C43A C 0.2989(3) 0.7659(2) 1.0842(2) 0.0447(7) Uani 1 1 d . . .
C44A C 0.2111(3) 0.7036(2) 1.10184(19) 0.0471(8) Uani 1 1 d . . .
C45A C 0.3136(3) 0.5358(3) 1.13855(19) 0.0495(8) Uani 1 1 d . . .
H45A H 0.3599 0.5645 1.1891 0.059 Uiso 1 1 calc R . .
H45B H 0.2422 0.4907 1.1372 0.059 Uiso 1 1 calc R . .
C46A C 0.3568(3) 0.4049(2) 1.10801(18) 0.0460(8) Uani 1 1 d . . .
H46A H 0.2823 0.3608 1.1037 0.055 Uiso 1 1 calc R . .
C47A C 0.3963(3) 0.3483(2) 1.04971(18) 0.0454(7) Uani 1 1 d . . .
H47A H 0.4653 0.3945 1.0473 0.054 Uiso 1 1 calc R . .
C48A C 0.3439(3) 0.2546(3) 0.91497(19) 0.0499(8) Uani 1 1 d . . .
H48A H 0.3499 0.2015 0.9227 0.060 Uiso 1 1 calc R . .
H48B H 0.4130 0.2981 0.9119 0.060 Uiso 1 1 calc R . .
C49A C 0.4470(3) 0.5807(2) 0.64042(19) 0.0459(7) Uani 1 1 d . . .
C50A C 0.4711(3) 0.5065(3) 0.6384(2) 0.0512(8) Uani 1 1 d . . .
H50A H 0.4847 0.4964 0.6818 0.061 Uiso 1 1 calc R . .
C51A C 0.4752(3) 0.4478(3) 0.5734(2) 0.0531(9) Uani 1 1 d . . .
H51A H 0.4911 0.3985 0.5729 0.064 Uiso 1 1 calc R . .
C52A C 0.4555(3) 0.4629(3) 0.5089(2) 0.0534(9) Uani 1 1 d . . .
H52A H 0.4580 0.4231 0.4650 0.064 Uiso 1 1 calc R . .
C53A C 0.4325(3) 0.5350(3) 0.50886(19) 0.0504(8) Uani 1 1 d . . .
H53A H 0.4199 0.5447 0.4652 0.060 Uiso 1 1 calc R . .
C54A C 0.4281(3) 0.5937(3) 0.5741(2) 0.0534(9) Uani 1 1 d . . .
H54A H 0.4121 0.6428 0.5738 0.064 Uiso 1 1 calc R . .
C55A C 0.6323(3) 0.7705(3) 0.74969(19) 0.0505(8) Uani 1 1 d . . .
C56A C 0.7139(4) 0.7554(4) 0.7310(3) 0.0754(13) Uani 1 1 d . . .
H56A H 0.7184 0.7013 0.7321 0.091 Uiso 1 1 calc R . .
C57A C 0.7923(5) 0.8212(5) 0.7098(3) 0.0951(18) Uani 1 1 d . . .
H57A H 0.8471 0.8091 0.6961 0.114 Uiso 1 1 calc R . .
C58A C 0.7892(4) 0.9018(5) 0.7090(3) 0.0790(14) Uani 1 1 d . . .
H58A H 0.8426 0.9460 0.6965 0.095 Uiso 1 1 calc R . .
C59A C 0.7080(4) 0.9161(4) 0.7264(3) 0.0853(15) Uani 1 1 d . . .
H59A H 0.7038 0.9705 0.7256 0.102 Uiso 1 1 calc R . .
C60A C 0.6292(4) 0.8501(4) 0.7458(3) 0.0714(12) Uani 1 1 d . . .
H60A H 0.5724 0.8610 0.7566 0.086 Uiso 1 1 calc R . .
C61A C 0.4141(3) 0.2739(2) 1.07286(19) 0.0494(8) Uani 1 1 d . . .
C62A C 0.3303(4) 0.1939(3) 1.0701(3) 0.0682(11) Uani 1 1 d . . .
H62A H 0.2600 0.1830 1.0540 0.082 Uiso 1 1 calc R . .
C63A C 0.3491(5) 0.1262(3) 1.0917(3) 0.0788(14) Uani 1 1 d . . .
H63A H 0.2908 0.0713 1.0899 0.095 Uiso 1 1 calc R . .
C64A C 0.4494(6) 0.1404(4) 1.1145(3) 0.0878(17) Uani 1 1 d . . .
H64A H 0.4608 0.0948 1.1274 0.105 Uiso 1 1 calc R . .
C65A C 0.5348(5) 0.2218(4) 1.1188(3) 0.0956(19) Uani 1 1 d . . .
H65A H 0.6048 0.2327 1.1359 0.115 Uiso 1 1 calc R . .
C66A C 0.5176(4) 0.2890(3) 1.0975(3) 0.0752(13) Uani 1 1 d . . .
H66A H 0.5763 0.3442 1.0999 0.090 Uiso 1 1 calc R . .
C67A C 0.4245(4) 0.4410(3) 1.18704(19) 0.0573(10) Uani 1 1 d . . .
C68A C 0.5310(4) 0.5082(3) 1.2118(2) 0.0670(11) Uani 1 1 d . . .
H68A H 0.5640 0.5346 1.1801 0.080 Uiso 1 1 calc R . .
C69A C 0.5919(5) 0.5379(3) 1.2866(3) 0.0872(18) Uani 1 1 d . . .
H69A H 0.6650 0.5827 1.3038 0.105 Uiso 1 1 calc R . .
C70A C 0.5407(7) 0.4992(4) 1.3327(3) 0.098(2) Uani 1 1 d . . .
H70A H 0.5792 0.5189 1.3817 0.118 Uiso 1 1 calc R . .
C71A C 0.4374(7) 0.4345(4) 1.3082(3) 0.102(2) Uani 1 1 d . . .
H71A H 0.4048 0.4078 1.3398 0.123 Uiso 1 1 calc R . .
C72A C 0.3778(5) 0.4060(3) 1.2375(2) 0.0766(14) Uani 1 1 d . . .
H72A H 0.3045 0.3623 1.2225 0.092 Uiso 1 1 calc R . .
C73A C 0.1125(5) 0.4560(4) 0.9532(3) 0.0951(18) Uani 1 1 d . . .
C74A C 0.0055(6) 0.4484(5) 0.9515(4) 0.115(2) Uani 1 1 d . . .
H74A H -0.0320 0.4027 0.9719 0.173 Uiso 1 1 calc R . .
H74B H -0.0351 0.4272 0.9010 0.173 Uiso 1 1 calc R . .
H74C H 0.0133 0.5103 0.9804 0.173 Uiso 1 1 calc R . .
C75A C 0.1866(5) 0.5265(3) 0.9236(3) 0.0915(17) Uani 1 1 d . . .
H75A H 0.2605 0.5441 0.9449 0.137 Uiso 1 1 calc R . .
H75B H 0.1777 0.5832 0.9369 0.137 Uiso 1 1 calc R . .
H75C H 0.1680 0.4961 0.8703 0.137 Uiso 1 1 calc R . .
C76A C 0.3634(10) 0.8713(9) 0.8703(7) 0.157(3) Uiso 1 1 d . . .
C77A C 0.2896(16) 0.7931(14) 0.8783(11) 0.243(7) Uiso 1 1 d . . .
H77A H 0.3051 0.7405 0.8604 0.364 Uiso 1 1 calc R . .
H77B H 0.2185 0.7750 0.8502 0.364 Uiso 1 1 calc R . .
H77C H 0.2929 0.8085 0.9300 0.364 Uiso 1 1 calc R . .
C78A C 0.3866(16) 0.9506(14) 0.9179(11) 0.255(8) Uiso 1 1 d . . .
H78A H 0.4633 0.9918 0.9327 0.383 Uiso 1 1 calc R . .
H78B H 0.3642 0.9421 0.9605 0.383 Uiso 1 1 calc R . .
H78C H 0.3503 0.9796 0.8976 0.383 Uiso 1 1 calc R . .
C79A C 0.1326(8) 0.7910(7) 0.7100(6) 0.119(2) Uani 1 1 d . . .
C80A C 0.1839(8) 0.7511(7) 0.6654(7) 0.149(3) Uani 1 1 d . . .
H80A H 0.1952 0.7773 0.6279 0.223 Uiso 1 1 calc R . .
H80B H 0.1395 0.6824 0.6419 0.223 Uiso 1 1 calc R . .
H80C H 0.2522 0.7662 0.6955 0.223 Uiso 1 1 calc R . .
C81A C 0.0207(9) 0.7505(8) 0.6871(9) 0.187(5) Uani 1 1 d . . .
H81A H -0.0110 0.6985 0.7031 0.280 Uiso 1 1 calc R . .
H81B H -0.0041 0.7263 0.6338 0.280 Uiso 1 1 calc R . .
H81C H -0.0001 0.7987 0.7085 0.280 Uiso 1 1 calc R . .
C1B C 0.7686(4) 0.5193(3) 0.5762(3) 0.0689(12) Uani 1 1 d . . .
H1B H 0.7148 0.5083 0.6001 0.083 Uiso 1 1 calc R . .
C2B C 0.8299(5) 0.4737(4) 0.5773(3) 0.0821(15) Uani 1 1 d . . .
H2B H 0.8170 0.4315 0.6014 0.098 Uiso 1 1 calc R . .
C3B C 0.9115(5) 0.4903(4) 0.5424(3) 0.0793(14) Uani 1 1 d . . .
H3B H 0.9539 0.4601 0.5443 0.095 Uiso 1 1 calc R . .
C4B C 0.9298(4) 0.5501(3) 0.5057(3) 0.0616(10) Uani 1 1 d . . .
H4B H 0.9834 0.5592 0.4816 0.074 Uiso 1 1 calc R . .
C5B C 0.8873(3) 0.6640(2) 0.46622(18) 0.0397(7) Uani 1 1 d . . .
C6B C 0.8261(2) 0.7102(2) 0.46677(16) 0.0371(6) Uani 1 1 d . . .
C7B C 0.7442(3) 0.6963(2) 0.50462(17) 0.0397(7) Uani 1 1 d . . .
C8B C 0.7263(3) 0.6345(3) 0.5395(2) 0.0488(8) Uani 1 1 d . . .
H8B H 0.6736 0.6254 0.5645 0.059 Uiso 1 1 calc R . .
C9B C 0.7861(3) 0.5830(3) 0.5390(2) 0.0538(9) Uani 1 1 d . . .
C10B C 0.8684(3) 0.5989(2) 0.5037(2) 0.0472(8) Uani 1 1 d . . .
C11B C 0.8528(3) 0.5257(3) 0.3164(2) 0.0534(9) Uani 1 1 d . . .
H11B H 0.7995 0.5100 0.3404 0.064 Uiso 1 1 calc R . .
C12B C 0.8350(4) 0.4632(3) 0.2459(2) 0.0686(12) Uani 1 1 d . . .
H12B H 0.7698 0.4065 0.2222 0.082 Uiso 1 1 calc R . .
C13B C 0.9155(5) 0.4854(3) 0.2098(2) 0.0833(15) Uani 1 1 d . . .
H13B H 0.9040 0.4428 0.1623 0.100 Uiso 1 1 calc R . .
C14B C 1.0094(5) 0.5677(3) 0.2434(2) 0.0717(12) Uani 1 1 d . . .
H14B H 1.0622 0.5805 0.2186 0.086 Uiso 1 1 calc R . .
C15B C 1.1267(3) 0.7232(3) 0.3498(2) 0.0490(8) Uani 1 1 d . . .
H15B H 1.1781 0.7379 0.3241 0.059 Uiso 1 1 calc R . .
C16B C 1.1482(3) 0.7883(2) 0.42010(19) 0.0428(7) Uani 1 1 d . . .
C17B C 1.0672(3) 0.7637(2) 0.45859(17) 0.0379(6) Uani 1 1 d . . .
C18B C 0.9710(3) 0.6805(2) 0.42585(18) 0.0390(6) Uani 1 1 d . . .
C19B C 0.9501(3) 0.6133(2) 0.35316(18) 0.0447(7) Uani 1 1 d . . .
C20B C 1.0305(3) 0.6354(3) 0.3150(2) 0.0517(8) Uani 1 1 d . . .
C21B C 1.2525(3) 0.8790(3) 0.4579(2) 0.0488(8) Uani 1 1 d . . .
H21C H 1.2885 0.8935 0.4211 0.059 Uiso 1 1 calc R . .
H21D H 1.2988 0.8700 0.4923 0.059 Uiso 1 1 calc R . .
C22B C 1.3401(3) 1.0498(2) 0.5422(2) 0.0443(7) Uani 1 1 d . . .
H22B H 1.3849 1.0637 0.5089 0.053 Uiso 1 1 calc R . .
C23B C 1.3174(2) 1.1341(2) 0.57537(18) 0.0392(6) Uani 1 1 d . . .
H23B H 1.2655 1.1150 0.6033 0.047 Uiso 1 1 calc R . .
C24B C 1.2275(3) 1.2220(3) 0.5425(2) 0.0502(8) Uani 1 1 d . . .
H24C H 1.2891 1.2846 0.5727 0.060 Uiso 1 1 calc R . .
H24D H 1.1828 1.2028 0.5741 0.060 Uiso 1 1 calc R . .
C25B C 1.1177(3) 1.4167(3) 0.4334(3) 0.0697(12) Uani 1 1 d . . .
H25B H 1.1692 1.4732 0.4729 0.084 Uiso 1 1 calc R . .
C26B C 1.0524(4) 1.4218(3) 0.3795(4) 0.0852(17) Uani 1 1 d . . .
H26B H 1.0589 1.4812 0.3826 0.102 Uiso 1 1 calc R . .
C27B C 0.9751(4) 1.3366(4) 0.3190(4) 0.0892(17) Uani 1 1 d . . .
H27B H 0.9304 1.3401 0.2824 0.107 Uiso 1 1 calc R . .
C28B C 0.9654(4) 1.2506(3) 0.3139(3) 0.0774(14) Uani 1 1 d . . .
H28B H 0.9140 1.1955 0.2734 0.093 Uiso 1 1 calc R . .
C29B C 1.0191(3) 1.1499(3) 0.3628(2) 0.0552(9) Uani 1 1 d . . .
C30B C 1.0828(3) 1.1453(3) 0.4194(2) 0.0538(9) Uani 1 1 d . . .
C31B C 1.1633(3) 1.2309(2) 0.4809(2) 0.0488(8) Uani 1 1 d . . .
C32B C 1.1748(3) 1.3173(3) 0.4838(3) 0.0572(10) Uani 1 1 d . . .
H32B H 1.2288 1.3729 0.5227 0.069 Uiso 1 1 calc R . .
C33B C 1.1085(3) 1.3265(3) 0.4304(3) 0.0614(10) Uani 1 1 d . . .
C34B C 1.0302(3) 1.2406(3) 0.3675(3) 0.0581(10) Uani 1 1 d . . .
C35B C 1.0510(4) 1.0844(5) 0.2147(4) 0.0872(16) Uani 1 1 d . . .
H35B H 1.1045 1.1421 0.2520 0.105 Uiso 1 1 calc R . .
C36B C 1.0660(7) 1.0544(7) 0.1466(6) 0.114(2) Uani 1 1 d . . .
H36B H 1.1284 1.0936 0.1379 0.137 Uiso 1 1 calc R . .
C37B C 0.9924(8) 0.9682(8) 0.0900(5) 0.122(3) Uani 1 1 d . . .
H37B H 1.0066 0.9480 0.0447 0.147 Uiso 1 1 calc R . .
C38B C 0.8951(5) 0.9108(5) 0.1012(3) 0.0881(16) Uani 1 1 d . . .
H38B H 0.8439 0.8530 0.0629 0.106 Uiso 1 1 calc R . .
C39B C 0.7809(3) 0.8856(3) 0.1849(2) 0.0551(9) Uani 1 1 d . . .
H39B H 0.7290 0.8277 0.1470 0.066 Uiso 1 1 calc R . .
C40B C 0.7626(3) 0.9132(2) 0.25180(19) 0.0452(8) Uani 1 1 d . . .
C41B C 0.8422(3) 1.0023(2) 0.3108(2) 0.0469(8) Uani 1 1 d . . .
C42B C 0.9379(3) 1.0590(3) 0.3004(2) 0.0537(9) Uani 1 1 d . . .
C43B C 0.9548(3) 1.0291(3) 0.2299(3) 0.0631(11) Uani 1 1 d . . .
C44B C 0.8747(3) 0.9409(3) 0.1710(2) 0.0597(10) Uani 1 1 d . . .
C45B C 0.6573(3) 0.8558(3) 0.26478(19) 0.0489(8) Uani 1 1 d . . .
H45C H 0.6098 0.8828 0.2571 0.059 Uiso 1 1 calc R . .
H45D H 0.6232 0.7901 0.2281 0.059 Uiso 1 1 calc R . .
C46B C 0.5657(3) 0.8115(2) 0.35482(18) 0.0431(7) Uani 1 1 d . . .
H46B H 0.5211 0.7459 0.3168 0.052 Uiso 1 1 calc R . .
C47B C 0.5845(3) 0.8050(2) 0.4319(2) 0.0442(7) Uani 1 1 d . . .
H47B H 0.6317 0.8708 0.4688 0.053 Uiso 1 1 calc R . .
C48B C 0.6834(3) 0.7532(3) 0.50678(19) 0.0426(7) Uani 1 1 d . . .
H48C H 0.6228 0.7276 0.5261 0.051 Uiso 1 1 calc R . .
H48D H 0.7307 0.8199 0.5402 0.051 Uiso 1 1 calc R . .
C49B C 1.4004(3) 1.0377(2) 0.6045(2) 0.0447(7) Uani 1 1 d . . .
C50B C 1.3511(3) 1.0108(3) 0.6560(2) 0.0551(9) Uani 1 1 d . . .
H50B H 1.2797 0.9977 0.6519 0.066 Uiso 1 1 calc R . .
C51B C 1.4105(4) 1.0034(4) 0.7150(3) 0.0749(12) Uani 1 1 d . . .
H51B H 1.3782 0.9847 0.7498 0.090 Uiso 1 1 calc R . .
C52B C 1.5142(4) 1.0236(4) 0.7207(3) 0.0809(15) Uani 1 1 d . . .
H52B H 1.5528 1.0189 0.7599 0.097 Uiso 1 1 calc R . .
C53B C 1.5635(4) 1.0505(3) 0.6707(3) 0.0726(13) Uani 1 1 d . . .
H53B H 1.6355 1.0649 0.6764 0.087 Uiso 1 1 calc R . .
C54B C 1.5075(3) 1.0568(3) 0.6110(2) 0.0545(9) Uani 1 1 d . . .
H54B H 1.5407 1.0734 0.5759 0.065 Uiso 1 1 calc R . .
C55B C 1.4181(3) 1.2234(2) 0.6295(2) 0.0469(8) Uani 1 1 d . . .
C56B C 1.4153(4) 1.2714(3) 0.7000(2) 0.0641(10) Uani 1 1 d . . .
H56B H 1.3518 1.2479 0.7135 0.077 Uiso 1 1 calc R . .
C57B C 1.5055(5) 1.3535(4) 0.7502(3) 0.0918(17) Uani 1 1 d . . .
H57B H 1.5028 1.3852 0.7973 0.110 Uiso 1 1 calc R . .
C58B C 1.6006(5) 1.3889(4) 0.7304(4) 0.100(2) Uani 1 1 d . . .
H58B H 1.6612 1.4449 0.7640 0.119 Uiso 1 1 calc R . .
C59B C 1.6053(4) 1.3413(4) 0.6614(3) 0.0785(15) Uani 1 1 d . . .
H59B H 1.6695 1.3631 0.6485 0.094 Uiso 1 1 calc R . .
C60B C 1.5126(3) 1.2603(3) 0.6114(2) 0.0561(9) Uani 1 1 d . . .
H60B H 1.5147 1.2299 0.5638 0.067 Uiso 1 1 calc R . .
C61B C 0.5067(3) 0.8695(2) 0.35109(18) 0.0422(7) Uani 1 1 d . . .
C62B C 0.5526(3) 0.9655(2) 0.3987(2) 0.0480(8) Uani 1 1 d . . .
H62B H 0.6181 0.9938 0.4350 0.058 Uiso 1 1 calc R . .
C63B C 0.5007(3) 1.0203(3) 0.3926(2) 0.0518(8) Uani 1 1 d . . .
H63B H 0.5314 1.0846 0.4249 0.062 Uiso 1 1 calc R . .
C64B C 0.4033(3) 0.9782(3) 0.3380(2) 0.0494(8) Uani 1 1 d . . .
H64B H 0.3690 1.0143 0.3334 0.059 Uiso 1 1 calc R . .
C65B C 0.3574(3) 0.8820(3) 0.2906(2) 0.0502(8) Uani 1 1 d . . .
H65B H 0.2926 0.8536 0.2537 0.060 Uiso 1 1 calc R . .
C66B C 0.4085(3) 0.8280(2) 0.29823(18) 0.0433(7) Uani 1 1 d . . .
H66B H 0.3761 0.7630 0.2673 0.052 Uiso 1 1 calc R . .
C67B C 0.4831(3) 0.7666(2) 0.4533(2) 0.0532(9) Uani 1 1 d . . .
C68B C 0.4767(3) 0.8158(3) 0.5224(3) 0.0616(11) Uani 1 1 d . . .
H68B H 0.5367 0.8732 0.5550 0.074 Uiso 1 1 calc R . .
C69B C 0.3832(5) 0.7814(4) 0.5437(4) 0.0906(19) Uani 1 1 d . . .
H69B H 0.3806 0.8135 0.5907 0.109 Uiso 1 1 calc R . .
C70B C 0.2923(5) 0.6964(6) 0.4922(6) 0.103(2) Uani 1 1 d . . .
H70B H 0.2271 0.6744 0.5038 0.124 Uiso 1 1 calc R . .
C71B C 0.2988(4) 0.6471(5) 0.4268(5) 0.109(3) Uani 1 1 d . . .
H71B H 0.2391 0.5889 0.3953 0.131 Uiso 1 1 calc R . .
C72B C 0.3926(3) 0.6800(3) 0.4039(3) 0.0752(14) Uani 1 1 d . . .
H72B H 0.3948 0.6456 0.3575 0.090 Uiso 1 1 calc R . .
C73B C 0.8467(8) 0.7364(7) 0.2519(6) 0.128(3) Uani 1 1 d . . .
C74B C 0.9359(6) 0.8197(5) 0.3019(4) 0.1003(19) Uani 1 1 d . . .
H74D H 0.9133 0.8642 0.3285 0.150 Uiso 1 1 calc R . .
H74E H 0.9835 0.8483 0.2755 0.150 Uiso 1 1 calc R . .
H74F H 0.9732 0.8048 0.3364 0.150 Uiso 1 1 calc R . .
C75B C 0.9291(16) 0.7534(17) 0.1935(13) 0.305(11) Uani 1 1 d . . .
H75D H 0.9037 0.7757 0.1592 0.457 Uiso 1 1 calc R . .
H75E H 0.9271 0.6934 0.1664 0.457 Uiso 1 1 calc R . .
H75F H 1.0019 0.8004 0.2228 0.457 Uiso 1 1 calc R . .
C76B C 0.7889(6) 0.2179(4) 0.5025(3) 0.0920(18) Uani 1 1 d . . .
C77B C 0.8975(7) 0.2328(6) 0.5330(4) 0.134(3) Uani 1 1 d . . .
H77D H 0.9492 0.2994 0.5479 0.201 Uiso 1 1 calc R . .
H77E H 0.9152 0.1932 0.4956 0.201 Uiso 1 1 calc R . .
H77F H 0.8990 0.2155 0.5753 0.201 Uiso 1 1 calc R . .
C78B C 0.7873(7) 0.2304(5) 0.4279(4) 0.114(2) Uani 1 1 d . . .
H78D H 0.7807 0.1737 0.3906 0.171 Uiso 1 1 calc R . .
H78E H 0.8532 0.2854 0.4338 0.171 Uiso 1 1 calc R . .
H78F H 0.7270 0.2400 0.4128 0.171 Uiso 1 1 calc R . .
C79B C 0.4448(5) 0.2275(4) 0.3691(3) 0.0814(14) Uani 1 1 d . . .
C80B C 0.3550(12) 0.1787(8) 0.3008(6) 0.212(7) Uani 1 1 d . . .
H80D H 0.2877 0.1541 0.3125 0.319 Uiso 1 1 calc R . .
H80E H 0.3602 0.1264 0.2665 0.319 Uiso 1 1 calc R . .
H80F H 0.3583 0.2238 0.2786 0.319 Uiso 1 1 calc R . .
C81B C 0.5425(10) 0.2721(8) 0.3506(7) 0.167(4) Uani 1 1 d . . .
H81D H 0.6031 0.3021 0.3940 0.250 Uiso 1 1 calc R . .
H81E H 0.5411 0.3200 0.3332 0.250 Uiso 1 1 calc R . .
H81F H 0.5490 0.2241 0.3122 0.250 Uiso 1 1 calc R . .
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
O1A C6A 1.360(4) . ?
O2A C17A 1.366(4) . ?
O3A C30A 1.353(5) . ?
O4A C41A 1.359(4) . ?
O5A C73A 1.220(7) . ?
O6A C76A 1.385(13) . ?
O7A C79A 1.237(11) . ?
O1B C6B 1.350(4) . ?
O2B C17B 1.348(4) . ?
O3B C30B 1.359(4) . ?
O4B C41B 1.355(5) . ?
O5B C73B 1.257(10) . ?
O6B C76B 1.170(8) . ?
O7B C79B 1.167(6) . ?
N1A C22A 1.462(5) . ?
N1A C21A 1.488(5) . ?
N2A C23A 1.469(5) . ?
N2A C24A 1.471(5) . ?
N3A C45A 1.455(5) . ?
N3A C46A 1.469(4) . ?
N4A C48A 1.465(5) . ?
N4A C47A 1.463(4) . ?
N1B C22B 1.478(4) . ?
N1B C21B 1.479(4) . ?
N2B C24B 1.463(5) . ?
N2B C23B 1.479(4) . ?
N3B C46B 1.460(5) . ?
N3B C45B 1.461(5) . ?
N4B C48B 1.455(4) . ?
N4B C47B 1.489(4) . ?
C1A C2A 1.368(6) . ?
C1A C9A 1.422(5) . ?
C2A C3A 1.363(7) . ?
C3A C4A 1.382(6) . ?
C4A C10A 1.437(5) . ?
C5A C6A 1.378(5) . ?
C5A C10A 1.419(5) . ?
C5A C18A 1.482(5) . ?
C6A C7A 1.420(5) . ?
C7A C8A 1.361(5) . ?
C7A C48A 1.515(5) . ?
C8A C9A 1.415(5) . ?
C9A C10A 1.412(5) . ?
C11A C12A 1.362(6) . ?
C11A C19A 1.403(6) . ?
C12A C13A 1.402(7) . ?
C13A C14A 1.349(7) . ?
C14A C20A 1.403(6) . ?
C15A C16A 1.353(5) . ?
C15A C20A 1.420(6) . ?
C16A C17A 1.429(5) . ?
C16A C21A 1.494(6) . ?
C17A C18A 1.376(5) . ?
C18A C19A 1.442(5) . ?
C19A C20A 1.425(5) . ?
C22A C49A 1.504(5) . ?
C22A C23A 1.543(5) . ?
C23A C55A 1.521(6) . ?
C24A C31A 1.504(6) . ?
C25A C26A 1.347(6) . ?
C25A C33A 1.434(6) . ?
C26A C27A 1.384(6) . ?
C27A C28A 1.381(5) . ?
C28A C34A 1.407(5) . ?
C29A C30A 1.381(5) . ?
C29A C34A 1.433(5) . ?
C29A C42A 1.483(5) . ?
C30A C31A 1.430(5) . ?
C31A C32A 1.375(6) . ?
C32A C33A 1.400(6) . ?
C33A C34A 1.420(5) . ?
C35A C36A 1.365(6) . ?
C35A C43A 1.425(5) . ?
C36A C37A 1.377(7) . ?
C37A C38A 1.352(6) . ?
C38A C44A 1.400(5) . ?
C39A C40A 1.356(5) . ?
C39A C44A 1.419(5) . ?
C40A C41A 1.414(5) . ?
C40A C45A 1.522(5) . ?
C41A C42A 1.390(5) . ?
C42A C43A 1.429(5) . ?
C43A C44A 1.414(5) . ?
C46A C67A 1.513(5) . ?
C46A C47A 1.565(5) . ?
C47A C61A 1.534(5) . ?
C49A C50A 1.394(5) . ?
C49A C54A 1.397(5) . ?
C50A C51A 1.375(6) . ?
C51A C52A 1.381(5) . ?
C52A C53A 1.359(6) . ?
C53A C54A 1.382(6) . ?
C55A C56A 1.351(6) . ?
C55A C60A 1.359(6) . ?
C56A C57A 1.409(8) . ?
C57A C58A 1.357(9) . ?
C58A C59A 1.332(8) . ?
C59A C60A 1.392(7) . ?
C61A C66A 1.378(6) . ?
C61A C62A 1.345(6) . ?
C62A C63A 1.417(6) . ?
C63A C64A 1.335(8) . ?
C64A C65A 1.359(9) . ?
C65A C66A 1.396(7) . ?
C67A C68A 1.364(7) . ?
C67A C72A 1.399(7) . ?
C68A C69A 1.432(7) . ?
C69A C70A 1.376(9) . ?
C70A C71A 1.320(10) . ?
C71A C72A 1.360(7) . ?
C73A C74A 1.466(10) . ?
C73A C75A 1.535(9) . ?
C76A C78A 1.237(18) . ?
C76A C77A 1.357(18) . ?
C79A C81A 1.391(13) . ?
C79A C80A 1.391(13) . ?
C1B C2B 1.367(7) . ?
C1B C9B 1.416(5) . ?
C2B C3B 1.392(7) . ?
C3B C4B 1.352(6) . ?
C4B C10B 1.414(5) . ?
C5B C6B 1.371(5) . ?
C5B C10B 1.438(5) . ?
C5B C18B 1.487(5) . ?
C6B C7B 1.434(5) . ?
C7B C8B 1.355(5) . ?
C7B C48B 1.512(5) . ?
C8B C9B 1.427(5) . ?
C9B C10B 1.404(5) . ?
C11B C12B 1.373(6) . ?
C11B C19B 1.413(5) . ?
C12B C13B 1.399(8) . ?
C13B C14B 1.343(7) . ?
C14B C20B 1.413(6) . ?
C15B C16B 1.374(5) . ?
C15B C20B 1.404(6) . ?
C16B C17B 1.441(5) . ?
C16B C21B 1.487(5) . ?
C17B C18B 1.367(5) . ?
C18B C19B 1.424(5) . ?
C19B C20B 1.425(5) . ?
C22B C23B 1.532(5) . ?
C22B C49B 1.516(5) . ?
C23B C55B 1.511(5) . ?
C24B C31B 1.504(5) . ?
C25B C26B 1.365(7) . ?
C25B C33B 1.426(5) . ?
C26B C27B 1.411(8) . ?
C27B C28B 1.344(7) . ?
C28B C34B 1.404(6) . ?
C29B C30B 1.383(5) . ?
C29B C34B 1.414(5) . ?
C29B C42B 1.483(6) . ?
C30B C31B 1.435(5) . ?
C31B C32B 1.352(5) . ?
C32B C33B 1.407(5) . ?
C33B C34B 1.441(6) . ?
C35B C43B 1.425(7) . ?
C35B C36B 1.356(11) . ?
C36B C37B 1.373(12) . ?
C37B C38B 1.406(10) . ?
C38B C44B 1.420(7) . ?
C39B C40B 1.353(5) . ?
C39B C44B 1.386(6) . ?
C40B C41B 1.436(5) . ?
C40B C45B 1.506(5) . ?
C41B C42B 1.378(5) . ?
C42B C43B 1.410(6) . ?
C43B C44B 1.429(6) . ?
C46B C61B 1.522(4) . ?
C46B C47B 1.549(5) . ?
C47B C67B 1.486(5) . ?
C49B C54B 1.398(5) . ?
C49B C50B 1.380(5) . ?
C50B C51B 1.415(6) . ?
C51B C52B 1.348(8) . ?
C52B C53B 1.354(8) . ?
C53B C54B 1.390(6) . ?
C55B C60B 1.369(5) . ?
C55B C56B 1.389(6) . ?
C56B C57B 1.377(7) . ?
C57B C58B 1.390(10) . ?
C58B C59B 1.373(9) . ?
C59B C60B 1.385(6) . ?
C61B C66B 1.382(5) . ?
C61B C62B 1.385(5) . ?
C62B C63B 1.404(5) . ?
C63B C64B 1.389(6) . ?
C64B C65B 1.386(5) . ?
C65B C66B 1.389(5) . ?
C67B C68B 1.393(6) . ?
C67B C72B 1.405(6) . ?
C68B C69B 1.385(6) . ?
C69B C70B 1.409(11) . ?
C70B C71B 1.335(11) . ?
C71B C72B 1.403(9) . ?
C73B C74B 1.378(12) . ?
C73B C75B 1.739(18) . ?
C76B C78B 1.541(10) . ?
C76B C77B 1.469(10) . ?
C79B C80B 1.466(11) . ?
C79B C81B 1.430(11) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658502
