#------------------------------------------------------------------------------
#$Date: 2018-09-01 00:53:39 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301035.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_4301035
loop_
_publ_author_name
'Gao, Jian'
'Reibenspies, Joseph H.'
'Zingaro, Ralph A.'
'Woolley, F. Ross'
'Martell, Arthur E.'
'Clearfield, Abraham'
_publ_section_title
;
 Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type
 Macrocyclic Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              232
_journal_page_last               241
_journal_paper_doi               10.1021/ic049181m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C73.25 H67.88 N8.13 O3.5'
_chemical_formula_weight         1117.98
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7823(9)
_cell_length_b                   29.0273(19)
_cell_length_c                   16.1070(11)
_cell_measurement_temperature    110(2)
_cell_volume                     6329.3(7)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.173
_cod_duplicate_entry             4308427
_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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C73.25 H67.88 N8.13 O3.50'
_cod_database_code               4301035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
N1AA N -0.7393(6) -0.0328(2) -0.5225(4) 0.1052(15) Uani 1 1 d D . .
C1AA C -0.6633(7) -0.0221(3) -0.4937(4) 0.1052(15) Uani 1 1 d D . .
C2AA C -0.5638(6) -0.0061(3) -0.4629(4) 0.1052(15) Uani 1 1 d D . .
H2A1 H -0.5640 0.0162 -0.4172 0.158 Uiso 1 1 calc R . .
H2A2 H -0.5382 0.0086 -0.5090 0.158 Uiso 1 1 calc R . .
H2A3 H -0.5217 -0.0323 -0.4414 0.158 Uiso 1 1 calc R . .
N1AB N -0.7524(3) -0.31847(17) -0.7295(3) 0.0709(8) Uani 1 1 d D . .
C1AB C -0.7092(4) -0.2915(2) -0.6875(4) 0.0709(8) Uani 1 1 d D . .
C2AB C -0.6531(4) -0.2568(2) -0.6338(4) 0.0709(8) Uani 1 1 d D . .
H2A4 H -0.6973 -0.2398 -0.6036 0.106 Uiso 1 1 calc R . .
H2A5 H -0.6231 -0.2353 -0.6687 0.106 Uiso 1 1 calc R . .
H2A6 H -0.6011 -0.2718 -0.5929 0.106 Uiso 1 1 calc R . .
N1AC N -0.2301(4) -0.4874(2) -0.7022(3) 0.0486(10) Uani 0.75 1 d PD A -1
C1AC C -0.2076(5) -0.5135(2) -0.6868(4) 0.0486(10) Uani 0.75 1 d PD A -1
C2AC C -0.1642(4) -0.5587(2) -0.6527(4) 0.0486(10) Uani 0.75 1 d PD A -1
H2A7 H -0.2140 -0.5830 -0.6664 0.073 Uiso 0.75 1 calc PR A -1
H2A8 H -0.1435 -0.5565 -0.5912 0.073 Uiso 0.75 1 calc PR A -1
H2A9 H -0.1069 -0.5660 -0.6783 0.073 Uiso 0.75 1 calc PR A -1
O1WA O -0.7766(3) -0.71937(14) -0.7555(2) 0.0457(9) Uani 0.75 1 d P B -1
H1WA H -0.8056 -0.7462 -0.7837 0.055 Uiso 1 1 calc R . .
H1WB H -0.8103 -0.7323 -0.7108 0.055 Uiso 1 1 d R . .
O1WB O -0.2357(9) -0.5943(4) -0.6904(7) 0.0457(9) Uani 0.25 1 d P C -2
N1AD N -0.2375(8) -0.7020(5) -0.6195(7) 0.113(3) Uani 0.50 1 d PD . .
C1AD C -0.2397(10) -0.6831(6) -0.5621(8) 0.113(3) Uani 0.50 1 d PD . .
C2AD C -0.2444(10) -0.6571(6) -0.4884(8) 0.113(3) Uani 0.50 1 d PD . .
H2AX H -0.2050 -0.6724 -0.4390 0.169 Uiso 0.50 1 calc PR . .
H2AY H -0.3132 -0.6549 -0.4810 0.169 Uiso 0.50 1 calc PR . .
H2AZ H -0.2181 -0.6261 -0.4941 0.169 Uiso 0.50 1 calc PR . .
N1AE N -0.9894(11) -0.3177(5) -0.5167(8) 0.133(4) Uani 0.598(12) 1 d PD D -1
C1AE C -0.9208(15) -0.2996(7) -0.5219(11) 0.133(4) Uani 0.598(12) 1 d PD D -1
C2AE C -0.8745(13) -0.2626(6) -0.5620(10) 0.133(4) Uani 0.598(12) 1 d PD D -1
H2AA H -0.9177 -0.2538 -0.6152 0.200 Uiso 0.598(12) 1 calc PR D -1
H2AB H -0.8109 -0.2732 -0.5735 0.200 Uiso 0.598(12) 1 calc PR D -1
H2AC H -0.8640 -0.2358 -0.5242 0.200 Uiso 0.598(12) 1 calc PR D -1
N1EA N -0.7512(17) -0.2765(10) -0.4634(14) 0.168(8) Uani 0.402(12) 1 d PD D -2
C1EA C -0.822(2) -0.2893(12) -0.4935(17) 0.168(8) Uani 0.402(12) 1 d PD D -2
C2EA C -0.920(2) -0.2870(16) -0.5423(19) 0.168(8) Uani 0.402(12) 1 d PD D -2
H2E1 H -0.9367 -0.2548 -0.5569 0.252 Uiso 0.402(12) 1 calc PR D -2
H2E2 H -0.9667 -0.2995 -0.5093 0.252 Uiso 0.402(12) 1 calc PR D -2
H2E3 H -0.9234 -0.3051 -0.5942 0.252 Uiso 0.402(12) 1 calc PR D -2
O1A O -0.5420(2) -0.25504(10) -0.80095(19) 0.0440(7) Uani 1 1 d . . .
H1A H -0.5477 -0.2838 -0.7974 0.066 Uiso 1 1 calc R . .
O2A O -0.5035(2) -0.11731(11) -0.54845(18) 0.0482(7) Uani 1 1 d . . .
H2A H -0.5084 -0.1103 -0.5997 0.072 Uiso 1 1 calc R . .
O3A O -0.5068(2) -0.32254(10) -0.48245(17) 0.0417(7) Uani 1 1 d . . .
H3A H -0.5078 -0.3084 -0.4371 0.063 Uiso 1 1 calc R . .
N1A N -0.4726(3) -0.11908(12) -0.8275(2) 0.0462(9) Uani 1 1 d . . .
N2A N -0.4605(3) -0.06798(12) -0.6714(2) 0.0421(8) Uani 1 1 d . . .
N3A N -0.4140(3) -0.18252(12) -0.3252(2) 0.0441(8) Uani 1 1 d . . .
N4A N -0.4333(3) -0.28377(12) -0.3388(2) 0.0417(8) Uani 1 1 d . . .
N5A N -0.4661(2) -0.39980(12) -0.6840(2) 0.0409(8) Uani 1 1 d . . .
N6A N -0.5051(3) -0.34211(11) -0.8285(2) 0.0390(8) Uani 1 1 d . . .
C1A C -0.4570(3) -0.24502(14) -0.8278(2) 0.0378(9) Uani 1 1 d . . .
C2A C -0.3963(3) -0.28039(13) -0.8491(2) 0.0371(9) Uani 1 1 d . . .
C3A C -0.3091(3) -0.26899(15) -0.8770(3) 0.0459(10) Uani 1 1 d . . .
H3A1 H -0.2682 -0.2930 -0.8910 0.055 Uiso 1 1 calc R . .
C4A C -0.2808(3) -0.22336(15) -0.8848(3) 0.0468(10) Uani 1 1 d . . .
C5A C -0.3424(3) -0.18931(15) -0.8635(3) 0.0448(10) Uani 1 1 d . . .
H5A H -0.3240 -0.1580 -0.8684 0.054 Uiso 1 1 calc R . .
C6A C -0.4305(3) -0.19875(14) -0.8350(3) 0.0389(9) Uani 1 1 d . . .
C7A C -0.1882(4) -0.21204(18) -0.9180(4) 0.0654(14) Uani 1 1 d . . .
H7A1 H -0.1697 -0.1799 -0.9047 0.098 Uiso 1 1 calc R . .
H7A2 H -0.2004 -0.2165 -0.9794 0.098 Uiso 1 1 calc R . .
H7A3 H -0.1345 -0.2324 -0.8914 0.098 Uiso 1 1 calc R . .
C8A C -0.4947(3) -0.16118(14) -0.8183(3) 0.0401(9) Uani 1 1 d . . .
H8A H -0.5546 -0.1683 -0.8001 0.048 Uiso 1 1 calc R . .
C9A C -0.5427(3) -0.08304(14) -0.8159(3) 0.0430(10) Uani 1 1 d . . .
H9A H -0.5966 -0.0965 -0.7898 0.052 Uiso 1 1 calc R . .
C10A C -0.5864(3) -0.06307(13) -0.9019(3) 0.0399(9) Uani 1 1 d . . .
C11A C -0.6873(4) -0.06213(17) -0.9291(3) 0.0536(12) Uani 1 1 d . . .
H11A H -0.7295 -0.0734 -0.8933 0.064 Uiso 1 1 calc R . .
C12A C -0.7278(4) -0.0448(2) -1.0087(3) 0.0691(15) Uani 1 1 d . . .
H12A H -0.7974 -0.0448 -1.0276 0.083 Uiso 1 1 calc R . .
C13A C -0.6668(5) -0.02754(18) -1.0598(3) 0.0635(14) Uani 1 1 d . . .
H13A H -0.6943 -0.0152 -1.1138 0.076 Uiso 1 1 calc R . .
C14A C -0.5679(4) -0.02819(16) -1.0331(3) 0.0561(12) Uani 1 1 d . . .
H14A H -0.5260 -0.0165 -1.0687 0.067 Uiso 1 1 calc R . .
C15A C -0.5267(4) -0.04578(15) -0.9540(3) 0.0480(11) Uani 1 1 d . . .
H15A H -0.4570 -0.0458 -0.9358 0.058 Uiso 1 1 calc R . .
C16A C -0.4854(3) -0.04685(14) -0.7556(3) 0.0414(10) Uani 1 1 d . . .
H16A H -0.4223 -0.0400 -0.7753 0.050 Uiso 1 1 calc R . .
C17A C -0.5389(3) -0.00174(15) -0.7503(3) 0.0446(10) Uani 1 1 d . . .
C18A C -0.5200(3) 0.03542(15) -0.7991(3) 0.0478(11) Uani 1 1 d . . .
H18A H -0.4764 0.0316 -0.8378 0.057 Uiso 1 1 calc R . .
C19A C -0.5636(4) 0.07789(15) -0.7923(3) 0.0539(12) Uani 1 1 d . . .
H19A H -0.5500 0.1030 -0.8263 0.065 Uiso 1 1 calc R . .
C20A C -0.6270(4) 0.08370(17) -0.7358(3) 0.0552(12) Uani 1 1 d . . .
H20A H -0.6570 0.1127 -0.7305 0.066 Uiso 1 1 calc R . .
C21A C -0.6463(4) 0.04651(17) -0.6871(3) 0.0528(12) Uani 1 1 d . . .
H21A H -0.6897 0.0504 -0.6482 0.063 Uiso 1 1 calc R . .
C22A C -0.6034(3) 0.00392(16) -0.6940(3) 0.0474(10) Uani 1 1 d . . .
H22A H -0.6178 -0.0213 -0.6607 0.057 Uiso 1 1 calc R . .
C23A C -0.3744(3) -0.06271(13) -0.6283(3) 0.0391(9) Uani 1 1 d . . .
H23A H -0.3272 -0.0460 -0.6524 0.047 Uiso 1 1 calc R . .
C24A C -0.3449(3) -0.08130(13) -0.5429(2) 0.0376(9) Uani 1 1 d . . .
C25A C -0.4111(3) -0.10917(13) -0.5076(2) 0.0367(9) Uani 1 1 d . . .
C26A C -0.3780(3) -0.12865(13) -0.4276(3) 0.0380(9) Uani 1 1 d . . .
C27A C -0.2825(3) -0.12017(14) -0.3856(3) 0.0390(9) Uani 1 1 d . . .
H27A H -0.2612 -0.1337 -0.3316 0.047 Uiso 1 1 calc R . .
C28A C -0.2165(3) -0.09289(14) -0.4187(3) 0.0416(10) Uani 1 1 d . . .
C29A C -0.2503(3) -0.07417(14) -0.4985(3) 0.0408(10) Uani 1 1 d . . .
H29A H -0.2065 -0.0557 -0.5233 0.049 Uiso 1 1 calc R . .
C30A C -0.1146(3) -0.08461(17) -0.3725(3) 0.0509(11) Uani 1 1 d . . .
H30A H -0.0952 -0.1094 -0.3314 0.076 Uiso 1 1 calc R . .
H30B H -0.1119 -0.0550 -0.3428 0.076 Uiso 1 1 calc R . .
H30C H -0.0693 -0.0839 -0.4126 0.076 Uiso 1 1 calc R . .
C31A C -0.4452(3) -0.15912(15) -0.3914(3) 0.0426(10) Uani 1 1 d . . .
H31A H -0.5127 -0.1612 -0.4180 0.051 Uiso 1 1 calc R . .
C32A C -0.4871(3) -0.20976(14) -0.2898(3) 0.0443(10) Uani 1 1 d . . .
H32A H -0.5483 -0.2140 -0.3335 0.053 Uiso 1 1 calc R . .
C33A C -0.5115(5) -0.18459(16) -0.2140(3) 0.0648(15) Uani 1 1 d . . .
C34A C -0.6103(6) -0.17446(19) -0.2137(6) 0.113(3) Uani 1 1 d . . .
H34A H -0.6607 -0.1816 -0.2607 0.135 Uiso 1 1 calc R . .
C35A C -0.6327(11) -0.1529(3) -0.1398(10) 0.181(7) Uani 1 1 d . . .
H35A H -0.6991 -0.1454 -0.1369 0.217 Uiso 1 1 calc R . .
C36A C -0.5566(17) -0.1430(4) -0.0720(10) 0.205(10) Uani 1 1 d . . .
H36A H -0.5717 -0.1298 -0.0220 0.246 Uiso 1 1 calc R . .
C37A C -0.4663(12) -0.1517(2) -0.0764(5) 0.149(5) Uani 1 1 d . . .
H37A H -0.4163 -0.1434 -0.0298 0.179 Uiso 1 1 calc R . .
C38A C -0.4378(6) -0.17268(18) -0.1458(3) 0.087(2) Uani 1 1 d . . .
H38A H -0.3702 -0.1787 -0.1466 0.104 Uiso 1 1 calc R . .
C39A C -0.4407(3) -0.25723(14) -0.2627(3) 0.0428(10) Uani 1 1 d . . .
H39A H -0.3723 -0.2520 -0.2300 0.051 Uiso 1 1 calc R . .
C40A C -0.4979(3) -0.28370(14) -0.2075(2) 0.0419(10) Uani 1 1 d . . .
C41A C -0.4595(4) -0.28700(16) -0.1216(3) 0.0525(11) Uani 1 1 d . . .
H41A H -0.3963 -0.2744 -0.0995 0.063 Uiso 1 1 calc R . .
C42A C -0.5125(4) -0.30843(18) -0.0684(3) 0.0606(13) Uani 1 1 d . . .
H42A H -0.4855 -0.3107 -0.0098 0.073 Uiso 1 1 calc R . .
C43A C -0.6024(4) -0.32620(16) -0.0985(3) 0.0576(13) Uani 1 1 d . . .
H43A H -0.6395 -0.3399 -0.0609 0.069 Uiso 1 1 calc R . .
C44A C -0.6407(4) -0.32454(17) -0.1837(3) 0.0596(13) Uani 1 1 d . . .
H44A H -0.7031 -0.3381 -0.2051 0.072 Uiso 1 1 calc R . .
C45A C -0.5882(4) -0.30309(17) -0.2384(3) 0.0520(11) Uani 1 1 d . . .
H45A H -0.6148 -0.3018 -0.2972 0.062 Uiso 1 1 calc R . .
C46A C -0.3502(3) -0.30185(15) -0.3441(3) 0.0448(10) Uani 1 1 d . . .
H46A H -0.2947 -0.2956 -0.3009 0.054 Uiso 1 1 calc R . .
C47A C -0.3374(3) -0.33165(14) -0.4138(3) 0.0412(10) Uani 1 1 d . . .
C48A C -0.4163(3) -0.34112(14) -0.4799(2) 0.0367(9) Uani 1 1 d . . .
C49A C -0.4015(3) -0.36992(14) -0.5465(2) 0.0377(9) Uani 1 1 d . . .
C50A C -0.3096(3) -0.39062(16) -0.5420(3) 0.0472(11) Uani 1 1 d . . .
H50A H -0.3003 -0.4110 -0.5860 0.057 Uiso 1 1 calc R . .
C51A C -0.2316(3) -0.38286(18) -0.4765(3) 0.0569(12) Uani 1 1 d . . .
C52A C -0.2467(3) -0.35211(17) -0.4132(3) 0.0511(11) Uani 1 1 d . . .
H52A H -0.1932 -0.3451 -0.3686 0.061 Uiso 1 1 calc R . .
C53A C -0.1339(4) -0.4074(3) -0.4729(4) 0.091(2) Uani 1 1 d . . .
H53A H -0.1233 -0.4132 -0.5305 0.136 Uiso 1 1 calc R . .
H53B H -0.1350 -0.4368 -0.4431 0.136 Uiso 1 1 calc R . .
H53C H -0.0802 -0.3882 -0.4427 0.136 Uiso 1 1 calc R . .
C54A C -0.4815(3) -0.37878(13) -0.6182(3) 0.0384(9) Uani 1 1 d . . .
H54A H -0.5464 -0.3686 -0.6156 0.046 Uiso 1 1 calc R . .
C55A C -0.5512(3) -0.40902(13) -0.7511(2) 0.0377(9) Uani 1 1 d . . .
H55A H -0.6105 -0.3924 -0.7389 0.045 Uiso 1 1 calc R . .
C56A C -0.5696(3) -0.46053(14) -0.7524(2) 0.0386(9) Uani 1 1 d . . .
C57A C -0.6588(3) -0.47822(15) -0.7395(3) 0.0461(10) Uani 1 1 d . . .
H57A H -0.7102 -0.4577 -0.7321 0.055 Uiso 1 1 calc R . .
C58A C -0.6742(4) -0.52540(16) -0.7371(3) 0.0535(12) Uani 1 1 d . . .
H58A H -0.7353 -0.5371 -0.7270 0.064 Uiso 1 1 calc R . .
C59A C -0.6001(4) -0.55521(16) -0.7495(3) 0.0536(12) Uani 1 1 d . . .
H59A H -0.6104 -0.5876 -0.7491 0.064 Uiso 1 1 calc R . .
C60A C -0.5125(4) -0.53815(15) -0.7624(3) 0.0493(11) Uani 1 1 d . . .
H60A H -0.4617 -0.5588 -0.7705 0.059 Uiso 1 1 calc R . .
C61A C -0.4958(3) -0.49154(15) -0.7639(2) 0.0422(10) Uani 1 1 d . . .
H61A H -0.4338 -0.4804 -0.7727 0.051 Uiso 1 1 calc R . .
C62A C -0.5273(3) -0.39209(13) -0.8352(2) 0.0359(9) Uani 1 1 d . . .
H62A H -0.4671 -0.4086 -0.8455 0.043 Uiso 1 1 calc R . .
C63A C -0.6101(3) -0.40075(13) -0.9095(2) 0.0360(9) Uani 1 1 d . . .
C64A C -0.7050(3) -0.38303(15) -0.9124(3) 0.0448(10) Uani 1 1 d . . .
H64A H -0.7191 -0.3656 -0.8661 0.054 Uiso 1 1 calc R . .
C65A C -0.7779(3) -0.39061(17) -0.9818(3) 0.0537(12) Uani 1 1 d . . .
H65A H -0.8417 -0.3779 -0.9833 0.064 Uiso 1 1 calc R . .
C66A C -0.7605(3) -0.41601(17) -1.0486(3) 0.0513(11) Uani 1 1 d . . .
H66A H -0.8118 -0.4210 -1.0961 0.062 Uiso 1 1 calc R . .
C67A C -0.6678(3) -0.43443(16) -1.0468(3) 0.0477(11) Uani 1 1 d . . .
H67A H -0.6553 -0.4526 -1.0928 0.057 Uiso 1 1 calc R . .
C68A C -0.5937(3) -0.42651(14) -0.9786(3) 0.0427(10) Uani 1 1 d . . .
H68A H -0.5299 -0.4389 -0.9784 0.051 Uiso 1 1 calc R . .
C69A C -0.4232(3) -0.32894(14) -0.8452(3) 0.0403(9) Uani 1 1 d . . .
H69A H -0.3773 -0.3516 -0.8557 0.048 Uiso 1 1 calc R . .
O1B O -1.0518(2) -0.59183(10) -0.82392(19) 0.0443(7) Uani 1 1 d . . .
H1B H -1.0528 -0.6204 -0.8163 0.066 Uiso 1 1 calc R . .
O2B O -1.0007(2) -0.47438(10) -0.57489(17) 0.0424(7) Uani 1 1 d . . .
H2B H -1.0144 -0.4601 -0.6210 0.064 Uiso 1 1 calc R . .
O3B O -1.0018(2) -0.65429(11) -0.48248(19) 0.0521(8) Uani 1 1 d . . .
H3B H -1.0055 -0.6367 -0.4418 0.078 Uiso 1 1 calc R . .
N1B N -1.0039(2) -0.45578(11) -0.8622(2) 0.0389(8) Uani 1 1 d . . .
N2B N -0.9738(3) -0.41794(11) -0.6925(2) 0.0406(8) Uani 1 1 d . . .
N3B N -0.9250(2) -0.51652(11) -0.3311(2) 0.0389(8) Uani 1 1 d . . .
N4B N -0.9436(3) -0.61600(12) -0.3360(2) 0.0469(9) Uani 1 1 d . . .
N5B N -0.9443(3) -0.72978(12) -0.6778(2) 0.0453(9) Uani 1 1 d . . .
N6B N -0.9986(3) -0.67795(11) -0.8337(2) 0.0446(9) Uani 1 1 d . . .
C1B C -0.9713(3) -0.58057(14) -0.8568(3) 0.0392(9) Uani 1 1 d . . .
C2B C -0.9519(3) -0.53446(13) -0.8703(2) 0.0361(9) Uani 1 1 d . . .
C3B C -0.8687(3) -0.52296(14) -0.9049(3) 0.0399(9) Uani 1 1 d . . .
H3B1 H -0.8549 -0.4914 -0.9129 0.048 Uiso 1 1 calc R . .
C4B C -0.8062(3) -0.55609(14) -0.9275(3) 0.0437(10) Uani 1 1 d . . .
C5B C -0.8278(3) -0.60131(14) -0.9132(3) 0.0438(10) Uani 1 1 d . . .
H5B H -0.7858 -0.6246 -0.9282 0.053 Uiso 1 1 calc R . .
C6B C -0.9080(3) -0.61477(14) -0.8777(3) 0.0415(10) Uani 1 1 d . . .
C7B C -0.7186(4) -0.54294(17) -0.9653(4) 0.0617(13) Uani 1 1 d . . .
H7B1 H -0.7405 -0.5355 -1.0253 0.092 Uiso 1 1 calc R . .
H7B2 H -0.6719 -0.5687 -0.9597 0.092 Uiso 1 1 calc R . .
H7B3 H -0.6862 -0.5160 -0.9356 0.092 Uiso 1 1 calc R . .
C8B C -1.0161(3) -0.49832(14) -0.8469(2) 0.0394(9) Uani 1 1 d . . .
H8B H -1.0686 -0.5069 -0.8194 0.047 Uiso 1 1 calc R . .
C9B C -1.0729(3) -0.42331(14) -0.8347(2) 0.0394(9) Uani 1 1 d . . .
H9B H -1.1205 -0.4407 -0.8067 0.047 Uiso 1 1 calc R . .
C10B C -1.1294(3) -0.39774(14) -0.9104(2) 0.0414(10) Uani 1 1 d . . .
C11B C -1.2291(3) -0.40593(17) -0.9361(3) 0.0503(11) Uani 1 1 d . . .
H11B H -1.2615 -0.4258 -0.9031 0.060 Uiso 1 1 calc R . .
C12B C -1.2836(4) -0.3861(2) -1.0082(3) 0.0661(14) Uani 1 1 d . . .
H12B H -1.3523 -0.3922 -1.0246 0.079 Uiso 1 1 calc R . .
C13B C -1.2363(4) -0.35735(19) -1.0559(3) 0.0635(14) Uani 1 1 d . . .
H13B H -1.2725 -0.3433 -1.1055 0.076 Uiso 1 1 calc R . .
C14B C -1.1371(4) -0.34901(17) -1.0320(3) 0.0603(13) Uani 1 1 d . . .
H14B H -1.1050 -0.3293 -1.0656 0.072 Uiso 1 1 calc R . .
C15B C -1.0824(4) -0.36894(16) -0.9592(3) 0.0488(11) Uani 1 1 d . . .
H15B H -1.0137 -0.3629 -0.9432 0.059 Uiso 1 1 calc R . .
C16B C -1.0107(3) -0.39088(14) -0.7693(3) 0.0399(9) Uani 1 1 d . . .
H16B H -0.9537 -0.3785 -0.7927 0.048 Uiso 1 1 calc R . .
C17B C -1.0712(3) -0.35115(15) -0.7442(2) 0.0446(10) Uani 1 1 d . . .
C18B C -1.0371(4) -0.30650(15) -0.7467(3) 0.0566(12) Uani 1 1 d . . .
H18B H -0.9779 -0.3005 -0.7669 0.068 Uiso 1 1 calc R . .
C19B C -1.0899(6) -0.27013(19) -0.7192(3) 0.0806(19) Uani 1 1 d . . .
H19B H -1.0672 -0.2394 -0.7217 0.097 Uiso 1 1 calc R . .
C20B C -1.1743(6) -0.2789(2) -0.6889(3) 0.0798(18) Uani 1 1 d . . .
H20B H -1.2092 -0.2542 -0.6694 0.096 Uiso 1 1 calc R . .
C21B C -1.2089(4) -0.32294(19) -0.6863(3) 0.0664(15) Uani 1 1 d . . .
H21B H -1.2684 -0.3287 -0.6664 0.080 Uiso 1 1 calc R . .
C22B C -1.1566(4) -0.35915(16) -0.7131(3) 0.0510(11) Uani 1 1 d . . .
H22B H -1.1797 -0.3898 -0.7099 0.061 Uiso 1 1 calc R . .
C23B C -0.8866(3) -0.41069(14) -0.6519(3) 0.0409(10) Uani 1 1 d . . .
H23B H -0.8435 -0.3916 -0.6764 0.049 Uiso 1 1 calc R . .
C24B C -0.8510(3) -0.43095(14) -0.5689(3) 0.0400(9) Uani 1 1 d . . .
C25B C -0.9122(3) -0.46009(14) -0.5319(2) 0.0359(9) Uani 1 1 d . . .
C26B C -0.8812(3) -0.47477(14) -0.4475(2) 0.0367(9) Uani 1 1 d . . .
C27B C -0.7889(3) -0.46055(14) -0.4038(3) 0.0389(9) Uani 1 1 d . . .
H27B H -0.7683 -0.4700 -0.3467 0.047 Uiso 1 1 calc R . .
C28B C -0.7253(3) -0.43286(14) -0.4409(3) 0.0411(9) Uani 1 1 d . . .
C29B C -0.7593(3) -0.41791(15) -0.5229(3) 0.0430(10) Uani 1 1 d . . .
H29B H -0.7186 -0.3981 -0.5486 0.052 Uiso 1 1 calc R . .
C30B C -0.6274(3) -0.41801(18) -0.3922(3) 0.0564(12) Uani 1 1 d . . .
H30A H -0.5829 -0.4446 -0.3826 0.085 Uiso 1 1 calc R . .
H30B H -0.6358 -0.4052 -0.3378 0.085 Uiso 1 1 calc R . .
H30C H -0.5992 -0.3945 -0.4244 0.085 Uiso 1 1 calc R . .
C31B C -0.9485(3) -0.50255(14) -0.4070(3) 0.0389(9) Uani 1 1 d . . .
H31B H -1.0117 -0.5103 -0.4387 0.047 Uiso 1 1 calc R . .
C32B C -1.0021(3) -0.54100(14) -0.2975(3) 0.0382(9) Uani 1 1 d . . .
H32B H -1.0606 -0.5457 -0.3438 0.046 Uiso 1 1 calc R . .
C33B C -1.0335(3) -0.51352(13) -0.2266(2) 0.0380(9) Uani 1 1 d . . .
C34B C -1.1332(3) -0.50711(15) -0.2270(3) 0.0427(10) Uani 1 1 d . . .
H34B H -1.1807 -0.5175 -0.2738 0.051 Uiso 1 1 calc R . .
C35B C -1.1643(3) -0.48560(15) -0.1593(3) 0.0460(10) Uani 1 1 d . . .
H35B H -1.2328 -0.4819 -0.1592 0.055 Uiso 1 1 calc R . .
C36B C -1.0946(3) -0.46970(15) -0.0919(3) 0.0450(10) Uani 1 1 d . . .
H36B H -1.1152 -0.4554 -0.0451 0.054 Uiso 1 1 calc R . .
C37B C -0.9971(4) -0.47455(16) -0.0928(3) 0.0484(11) Uani 1 1 d . . .
H37B H -0.9499 -0.4626 -0.0473 0.058 Uiso 1 1 calc R . .
C38B C -0.9650(3) -0.49689(15) -0.1595(2) 0.0415(10) Uani 1 1 d . . .
H38B H -0.8964 -0.5006 -0.1588 0.050 Uiso 1 1 calc R . .
C39B C -0.9617(4) -0.58860(15) -0.2634(3) 0.0480(11) Uani 1 1 d . . .
H39B H -0.8980 -0.5842 -0.2227 0.058 Uiso 1 1 calc R . .
C40B C -1.0334(5) -0.61342(17) -0.2199(3) 0.0652(15) Uani 1 1 d . . .
C41B C -1.1158(7) -0.6336(3) -0.2640(5) 0.132(4) Uani 1 1 d . . .
H41B H -1.1281 -0.6330 -0.3240 0.158 Uiso 1 1 calc R . .
C42B C -1.1824(8) -0.6554(3) -0.2219(7) 0.165(5) Uani 1 1 d . . .
H42A H -1.2474 -0.6403 -0.2395 0.198 Uiso 1 1 calc R . .
H42B H -1.1898 -0.6876 -0.2424 0.198 Uiso 1 1 calc R . .
C43B C -1.1620(10) -0.6567(2) -0.1341(7) 0.133(4) Uani 1 1 d . . .
H43B H -1.2054 -0.6727 -0.1048 0.159 Uiso 1 1 calc R . .
C44B C -1.0818(7) -0.6355(3) -0.0899(6) 0.103(3) Uani 1 1 d . . .
H44B H -1.0703 -0.6346 -0.0299 0.124 Uiso 1 1 calc R . .
C45B C -1.0188(5) -0.6158(2) -0.1328(4) 0.085(2) Uani 1 1 d . . .
H45B H -0.9602 -0.6025 -0.1013 0.101 Uiso 1 1 calc R . .
C46B C -0.8571(3) -0.63284(14) -0.3341(3) 0.0437(10) Uani 1 1 d . . .
H46B H -0.8059 -0.6263 -0.2874 0.052 Uiso 1 1 calc R . .
C47B C -0.8361(3) -0.66178(13) -0.4024(3) 0.0383(9) Uani 1 1 d . . .
C48B C -0.9092(3) -0.67206(14) -0.4727(3) 0.0418(10) Uani 1 1 d . . .
C49B C -0.8862(3) -0.70096(14) -0.5373(3) 0.0413(10) Uani 1 1 d . . .
C50B C -0.7922(3) -0.71874(14) -0.5284(3) 0.0420(10) Uani 1 1 d . . .
H50B H -0.7770 -0.7384 -0.5714 0.050 Uiso 1 1 calc R . .
C51B C -0.7182(3) -0.70910(14) -0.4588(3) 0.0416(10) Uani 1 1 d . . .
C52B C -0.7426(3) -0.67977(14) -0.3972(3) 0.0411(10) Uani 1 1 d . . .
H52B H -0.6930 -0.6719 -0.3500 0.049 Uiso 1 1 calc R . .
C53B C -0.6171(4) -0.72965(16) -0.4484(3) 0.0521(11) Uani 1 1 d . . .
H53A H -0.6046 -0.7396 -0.5036 0.078 Uiso 1 1 calc R . .
H53B H -0.6125 -0.7563 -0.4104 0.078 Uiso 1 1 calc R . .
H53C H -0.5678 -0.7066 -0.4243 0.078 Uiso 1 1 calc R . .
C54B C -0.9629(3) -0.71182(14) -0.6110(3) 0.0411(10) Uani 1 1 d . . .
H54B H -1.0297 -0.7050 -0.6084 0.049 Uiso 1 1 calc R . .
C55B C -1.0291(3) -0.74323(14) -0.7444(3) 0.0448(10) Uani 1 1 d . . .
H55B H -1.0901 -0.7277 -0.7332 0.054 Uiso 1 1 calc R . .
C56B C -1.0413(3) -0.79489(15) -0.7378(3) 0.0459(10) Uani 1 1 d . . .
C57B C -0.9788(4) -0.82585(15) -0.7662(3) 0.0495(11) Uani 1 1 d . . .
H57B H -0.9260 -0.8146 -0.7908 0.059 Uiso 1 1 calc R . .
C58B C -0.9917(4) -0.87356(16) -0.7595(3) 0.0592(13) Uani 1 1 d . . .
H58B H -0.9493 -0.8944 -0.7809 0.071 Uiso 1 1 calc R . .
C59B C -1.0663(4) -0.88989(18) -0.7215(3) 0.0631(14) Uani 1 1 d . . .
H59B H -1.0757 -0.9221 -0.7167 0.076 Uiso 1 1 calc R . .
C60B C -1.1272(4) -0.85947(18) -0.6903(4) 0.0643(14) Uani 1 1 d . . .
H60B H -1.1774 -0.8707 -0.6624 0.077 Uiso 1 1 calc R . .
C61B C -1.1154(4) -0.81230(16) -0.6997(3) 0.0550(12) Uani 1 1 d . . .
H61B H -1.1591 -0.7916 -0.6795 0.066 Uiso 1 1 calc R . .
C62B C -1.0105(3) -0.72826(14) -0.8316(3) 0.0451(10) Uani 1 1 d . . .
H62B H -0.9477 -0.7429 -0.8408 0.054 Uiso 1 1 calc R . .
C63B C -1.0924(4) -0.74160(14) -0.9047(3) 0.0491(11) Uani 1 1 d . . .
C64B C -1.1903(4) -0.73389(19) -0.9042(3) 0.0617(13) Uani 1 1 d . . .
H64B H -1.2091 -0.7211 -0.8553 0.074 Uiso 1 1 calc R . .
C65B C -1.2619(4) -0.7443(2) -0.9734(4) 0.0714(15) Uani 1 1 d . . .
H65B H -1.3293 -0.7386 -0.9713 0.086 Uiso 1 1 calc R . .
C66B C -1.2380(5) -0.76259(19) -1.0447(4) 0.0767(17) Uani 1 1 d . . .
H66B H -1.2875 -0.7697 -1.0924 0.092 Uiso 1 1 calc R . .
C67B C -1.1395(5) -0.7705(2) -1.0455(4) 0.0767(16) Uani 1 1 d . . .
H67B H -1.1215 -0.7834 -1.0946 0.092 Uiso 1 1 calc R . .
C68B C -1.0665(4) -0.76029(17) -0.9773(3) 0.0640(14) Uani 1 1 d . . .
H68B H -0.9992 -0.7659 -0.9796 0.077 Uiso 1 1 calc R . .
C69B C -0.9265(3) -0.66320(14) -0.8657(3) 0.0437(10) Uani 1 1 d . . .
H69B H -0.8827 -0.6851 -0.8825 0.052 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
N1AA C1AA 1.108(8) . ?
C1AA C2AA 1.444(9) . ?
N1AB C1AB 1.130(6) . ?
C1AB C2AB 1.452(7) . ?
N1AC C1AC 0.839(7) . ?
C1AC C2AC 1.501(9) . ?
N1AD C1AD 1.081(11) . ?
C1AD C2AD 1.418(12) . ?
N1AE C1AE 1.099(13) . ?
C1AE C2AE 1.461(14) . ?
N1EA C1EA 1.072(15) . ?
C1EA C2EA 1.430(15) . ?
O1A C1A 1.354(5) . ?
O2A C25A 1.341(5) . ?
O3A C48A 1.353(5) . ?
N1A C8A 1.275(5) . ?
N1A C9A 1.460(5) . ?
N2A C23A 1.266(5) . ?
N2A C16A 1.470(5) . ?
N3A C31A 1.269(5) . ?
N3A C32A 1.476(5) . ?
N4A C46A 1.277(5) . ?
N4A C39A 1.468(5) . ?
N5A C54A 1.276(5) . ?
N5A C55A 1.462(5) . ?
N6A C69A 1.267(5) . ?
N6A C62A 1.482(5) . ?
C1A C6A 1.403(6) . ?
C1A C2A 1.407(6) . ?
C2A C3A 1.400(6) . ?
C2A C69A 1.461(6) . ?
C3A C4A 1.393(6) . ?
C4A C5A 1.388(6) . ?
C4A C7A 1.509(6) . ?
C5A C6A 1.403(6) . ?
C6A C8A 1.461(6) . ?
C9A C10A 1.518(6) . ?
C9A C16A 1.543(6) . ?
C10A C15A 1.374(6) . ?
C10A C11A 1.378(6) . ?
C11A C12A 1.393(7) . ?
C12A C13A 1.376(8) . ?
C13A C14A 1.351(7) . ?
C14A C15A 1.391(7) . ?
C16A C17A 1.513(6) . ?
C17A C18A 1.388(6) . ?
C17A C22A 1.393(6) . ?
C18A C19A 1.385(6) . ?
C19A C20A 1.386(7) . ?
C20A C21A 1.389(7) . ?
C21A C22A 1.384(6) . ?
C23A C24A 1.462(6) . ?
C24A C29A 1.380(6) . ?
C24A C25A 1.416(5) . ?
C25A C26A 1.402(6) . ?
C26A C27A 1.384(6) . ?
C26A C31A 1.478(6) . ?
C27A C28A 1.386(6) . ?
C28A C29A 1.392(6) . ?
C28A C30A 1.481(6) . ?
C32A C33A 1.515(6) . ?
C32A C39A 1.547(6) . ?
C33A C38A 1.392(9) . ?
C33A C34A 1.393(9) . ?
C34A C35A 1.429(13) . ?
C35A C36A 1.39(2) . ?
C36A C37A 1.28(2) . ?
C37A C38A 1.393(10) . ?
C39A C40A 1.505(6) . ?
C40A C45A 1.372(6) . ?
C40A C41A 1.389(6) . ?
C41A C42A 1.376(7) . ?
C42A C43A 1.346(7) . ?
C43A C44A 1.375(7) . ?
C44A C45A 1.389(6) . ?
C46A C47A 1.454(6) . ?
C47A C52A 1.382(6) . ?
C47A C48A 1.399(6) . ?
C48A C49A 1.405(5) . ?
C49A C50A 1.391(6) . ?
C49A C54A 1.462(6) . ?
C50A C51A 1.376(7) . ?
C51A C52A 1.400(6) . ?
C51A C53A 1.515(7) . ?
C55A C56A 1.516(6) . ?
C55A C62A 1.534(5) . ?
C56A C57A 1.383(6) . ?
C56A C61A 1.396(6) . ?
C57A C58A 1.388(6) . ?
C58A C59A 1.382(7) . ?
C59A C60A 1.355(7) . ?
C60A C61A 1.373(6) . ?
C62A C63A 1.511(6) . ?
C63A C68A 1.394(6) . ?
C63A C64A 1.398(6) . ?
C64A C65A 1.374(6) . ?
C65A C66A 1.362(7) . ?
C66A C67A 1.381(7) . ?
C67A C68A 1.372(6) . ?
O1B C1B 1.356(5) . ?
O2B C25B 1.350(5) . ?
O3B C48B 1.357(5) . ?
N1B C8B 1.277(5) . ?
N1B C9B 1.466(5) . ?
N2B C23B 1.273(5) . ?
N2B C16B 1.473(5) . ?
N3B C31B 1.272(5) . ?
N3B C32B 1.464(5) . ?
N4B C46B 1.284(5) . ?
N4B C39B 1.474(5) . ?
N5B C54B 1.264(5) . ?
N5B C55B 1.483(6) . ?
N6B C69B 1.276(5) . ?
N6B C62B 1.471(5) . ?
C1B C2B 1.390(5) . ?
C1B C6B 1.404(6) . ?
C2B C3B 1.406(6) . ?
C2B C8B 1.466(6) . ?
C3B C4B 1.385(6) . ?
C4B C5B 1.375(6) . ?
C4B C7B 1.499(6) . ?
C5B C6B 1.391(6) . ?
C6B C69B 1.448(6) . ?
C9B C10B 1.512(6) . ?
C9B C16B 1.546(6) . ?
C10B C11B 1.380(6) . ?
C10B C15B 1.388(6) . ?
C11B C12B 1.385(7) . ?
C12B C13B 1.379(8) . ?
C13B C14B 1.371(7) . ?
C14B C15B 1.395(7) . ?
C16B C17B 1.522(6) . ?
C17B C18B 1.382(6) . ?
C17B C22B 1.382(6) . ?
C18B C19B 1.401(7) . ?
C19B C20B 1.367(9) . ?
C20B C21B 1.367(9) . ?
C21B C22B 1.388(6) . ?
C23B C24B 1.460(6) . ?
C24B C29B 1.392(6) . ?
C24B C25B 1.403(6) . ?
C25B C26B 1.413(6) . ?
C26B C27B 1.396(6) . ?
C26B C31B 1.470(6) . ?
C27B C28B 1.402(6) . ?
C28B C29B 1.386(6) . ?
C28B C30B 1.491(6) . ?
C32B C33B 1.521(5) . ?
C32B C39B 1.551(6) . ?
C33B C38B 1.381(6) . ?
C33B C34B 1.386(6) . ?
C34B C35B 1.392(6) . ?
C35B C36B 1.386(6) . ?
C36B C37B 1.353(6) . ?
C37B C38B 1.397(6) . ?
C39B C40B 1.499(7) . ?
C40B C41B 1.355(10) . ?
C40B C45B 1.381(8) . ?
C41B C42B 1.392(9) . ?
C42B C43B 1.390(14) . ?
C43B C44B 1.346(12) . ?
C44B C45B 1.335(9) . ?
C46B C47B 1.455(6) . ?
C47B C52B 1.378(6) . ?
C47B C48B 1.399(6) . ?
C48B C49B 1.419(6) . ?
C49B C50B 1.378(6) . ?
C49B C54B 1.468(6) . ?
C50B C51B 1.394(6) . ?
C51B C52B 1.395(6) . ?
C51B C53B 1.497(6) . ?
C55B C56B 1.515(6) . ?
C55B C62B 1.537(6) . ?
C56B C57B 1.380(7) . ?
C56B C61B 1.383(6) . ?
C57B C58B 1.403(7) . ?
C58B C59B 1.376(8) . ?
C59B C60B 1.377(8) . ?
C60B C61B 1.391(7) . ?
C62B C63B 1.520(6) . ?
C63B C64B 1.369(7) . ?
C63B C68B 1.394(7) . ?
C64B C65B 1.377(8) . ?
C65B C66B 1.360(8) . ?
C66B C67B 1.380(9) . ?
C67B C68B 1.375(8) . ?
