#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100129.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_7100129
loop_
_publ_author_name
'Volker Bohmer'
'Michael Bolte'
'Yudong Cao.'
'Myroslav O. Vysotsky'
'Le-Yong Wang.'
_publ_section_title
;
Synthesis of Huge Macrocycles Using Twice a Calix[4]arene
as Template
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505223h
_journal_year                    2005
_chemical_formula_sum            'C108 H163 N8 O25.5'
_chemical_formula_weight         1981.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.409(6)
_cell_angle_beta                 104.443(6)
_cell_angle_gamma                102.706(6)
_cell_formula_units_Z            4
_cell_length_a                   18.8106(15)
_cell_length_b                   23.1537(18)
_cell_length_c                   28.968(2)
_cell_measurement_temperature    173(2)
_cell_volume                     11645.5(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.130
_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_original_formula_sum        'C108 H163 N8 O25.50'
_cod_database_code               7100129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C 0.5225(5) 0.6888(5) 0.9867(3) 0.070(2) Uani 1 1 d . . .
H1A H 0.4923 0.6510 0.9921 0.084 Uiso 1 1 calc R . .
H1B H 0.5031 0.7227 0.9987 0.084 Uiso 1 1 calc R . .
C2 C 0.7425(5) 0.6167(4) 1.0814(3) 0.061(2) Uani 1 1 d . . .
H2A H 0.6994 0.5835 1.0818 0.073 Uiso 1 1 calc R . .
H2B H 0.7738 0.6348 1.1155 0.073 Uiso 1 1 calc R . .
C3 C 0.7655(4) 0.5066(3) 0.9242(3) 0.0513(17) Uani 1 1 d . . .
H3A H 0.7246 0.4705 0.9227 0.062 Uiso 1 1 calc R . .
H3B H 0.8038 0.4924 0.9110 0.062 Uiso 1 1 calc R . .
C4 C 0.5403(4) 0.5754(3) 0.8298(3) 0.0534(17) Uani 1 1 d . . .
H4A H 0.5111 0.5369 0.8349 0.064 Uiso 1 1 calc R . .
H4B H 0.5253 0.5748 0.7944 0.064 Uiso 1 1 calc R . .
C11 C 0.5142(4) 0.6836(4) 0.9340(3) 0.062(2) Uani 1 1 d . . .
C12 C 0.5214(4) 0.6326(4) 0.9051(3) 0.060(2) Uani 1 1 d . . .
C13 C 0.5212(4) 0.6283(3) 0.8571(3) 0.0540(18) Uani 1 1 d . . .
C14 C 0.5087(4) 0.6768(3) 0.8352(3) 0.0515(17) Uani 1 1 d . . .
H14 H 0.5089 0.6755 0.8023 0.062 Uiso 1 1 calc R . .
C15 C 0.4962(4) 0.7268(3) 0.8616(3) 0.0562(18) Uani 1 1 d . . .
C16 C 0.5008(4) 0.7312(4) 0.9101(3) 0.0574(18) Uani 1 1 d . . .
H16 H 0.4949 0.7668 0.9280 0.069 Uiso 1 1 calc R . .
O12 O 0.5320(3) 0.5845(3) 0.9274(2) 0.0682(16) Uani 1 1 d . . .
C17 C 0.4605(6) 0.5440(5) 0.9231(5) 0.097(4) Uani 1 1 d . . .
H17A H 0.4690 0.5109 0.9395 0.145 Uiso 1 1 calc R . .
H17B H 0.4330 0.5274 0.8885 0.145 Uiso 1 1 calc R . .
H17C H 0.4304 0.5660 0.9384 0.145 Uiso 1 1 calc R . .
N18 N 0.4757(4) 0.7711(3) 0.8351(2) 0.0599(16) Uani 1 1 d . . .
H18 H 0.4553 0.7596 0.8033 0.072 Uiso 1 1 calc R . .
C18 C 0.4860(5) 0.8313(4) 0.8566(3) 0.0584(19) Uani 1 1 d . . .
O18 O 0.5288(4) 0.8560(3) 0.8976(2) 0.0691(15) Uani 1 1 d . . .
N19 N 0.4433(4) 0.8581(3) 0.8263(2) 0.0584(15) Uani 1 1 d . . .
H19 H 0.4212 0.8372 0.7962 0.070 Uiso 1 1 calc R . .
C21 C 0.7120(4) 0.6646(4) 1.0585(2) 0.058(2) Uani 1 1 d . . .
C22 C 0.6342(5) 0.6586(4) 1.0404(3) 0.062(2) Uani 1 1 d . . .
C23 C 0.6071(4) 0.7002(4) 1.0151(3) 0.062(2) Uani 1 1 d . . .
C24 C 0.6583(5) 0.7497(4) 1.0116(3) 0.069(2) Uani 1 1 d . . .
H24 H 0.6403 0.7783 0.9948 0.083 Uiso 1 1 calc R . .
C25 C 0.7370(5) 0.7596(4) 1.0321(3) 0.062(2) Uani 1 1 d . . .
C26 C 0.7628(4) 0.7149(4) 1.0538(3) 0.059(2) Uani 1 1 d . . .
H26 H 0.8160 0.7193 1.0656 0.071 Uiso 1 1 calc R . .
O22 O 0.5820(3) 0.6090(3) 1.04625(19) 0.0656(15) Uani 1 1 d . . .
C27 C 0.5548(5) 0.6251(5) 1.0872(3) 0.074(3) Uani 1 1 d . . .
H27A H 0.5186 0.5896 1.0905 0.112 Uiso 1 1 calc R . .
H27B H 0.5294 0.6573 1.0820 0.112 Uiso 1 1 calc R . .
H27C H 0.5979 0.6395 1.1169 0.112 Uiso 1 1 calc R . .
N28 N 0.7850(4) 0.8139(4) 1.0280(3) 0.079(2) Uani 1 1 d . . .
H28 H 0.7660 0.8302 1.0037 0.095 Uiso 1 1 calc R . .
C28 C 0.8577(5) 0.8445(5) 1.0570(3) 0.071(3) Uani 1 1 d . . .
O28 O 0.8964(4) 0.8215(3) 1.0859(2) 0.0732(16) Uani 1 1 d . . .
N29 N 0.8789(4) 0.9005(4) 1.0502(3) 0.088(3) Uani 1 1 d . . .
H29 H 0.8434 0.9128 1.0311 0.106 Uiso 1 1 calc R . .
C31 C 0.8020(4) 0.5390(3) 0.9759(3) 0.0519(17) Uani 1 1 d . . .
C32 C 0.7588(4) 0.5593(3) 1.0045(3) 0.0512(17) Uani 1 1 d . . .
C33 C 0.7909(4) 0.5911(4) 1.0527(2) 0.0546(19) Uani 1 1 d . . .
C34 C 0.8684(5) 0.6005(4) 1.0735(3) 0.062(2) Uani 1 1 d . . .
H34 H 0.8909 0.6210 1.1067 0.074 Uiso 1 1 calc R . .
C35 C 0.9140(5) 0.5807(4) 1.0470(3) 0.062(2) Uani 1 1 d . . .
C36 C 0.8809(4) 0.5495(4) 0.9989(3) 0.060(2) Uani 1 1 d . . .
H36 H 0.9117 0.5349 0.9810 0.071 Uiso 1 1 calc R . .
O32 O 0.6820(3) 0.5512(2) 0.98314(18) 0.0556(13) Uani 1 1 d . . .
C37 C 0.6351(5) 0.4959(4) 0.9896(3) 0.070(2) Uani 1 1 d . . .
H37A H 0.5814 0.4923 0.9738 0.106 Uiso 1 1 calc R . .
H37B H 0.6429 0.4971 1.0245 0.106 Uiso 1 1 calc R . .
H37C H 0.6494 0.4610 0.9749 0.106 Uiso 1 1 calc R . .
N38 N 0.9925(4) 0.5908(4) 1.0709(2) 0.0682(19) Uani 1 1 d . . .
H38 H 1.0048 0.5846 1.1008 0.082 Uiso 1 1 calc R . .
C38 C 1.0509(4) 0.6093(3) 1.0514(3) 0.0535(17) Uani 1 1 d . . .
O38 O 1.0395(3) 0.6153(3) 1.0090(2) 0.0682(14) Uani 1 1 d . . .
N39 N 1.1198(4) 0.6184(3) 1.0830(2) 0.0632(16) Uani 1 1 d . . .
H39 H 1.1208 0.6147 1.1130 0.076 Uiso 1 1 calc R . .
C41 C 0.6252(4) 0.5805(3) 0.8476(2) 0.0464(15) Uani 1 1 d . . .
C42 C 0.6543(4) 0.5389(3) 0.8721(3) 0.0499(16) Uani 1 1 d . . .
C43 C 0.7309(4) 0.5475(3) 0.8918(2) 0.0460(15) Uani 1 1 d . . .
C44 C 0.7803(4) 0.5973(3) 0.8851(2) 0.0494(16) Uani 1 1 d . . .
H44 H 0.8336 0.6038 0.8986 0.059 Uiso 1 1 calc R . .
C45 C 0.7536(4) 0.6378(3) 0.8593(3) 0.0498(16) Uani 1 1 d . . .
C46 C 0.6771(4) 0.6304(3) 0.8419(3) 0.0501(17) Uani 1 1 d . . .
H46 H 0.6588 0.6594 0.8258 0.060 Uiso 1 1 calc R . .
O42 O 0.6027(3) 0.4870(2) 0.8764(2) 0.0584(13) Uani 1 1 d . . .
C47 C 0.5863(5) 0.4374(4) 0.8362(3) 0.068(2) Uani 1 1 d . . .
H47A H 0.5507 0.4022 0.8405 0.103 Uiso 1 1 calc R . .
H47B H 0.6336 0.4271 0.8346 0.103 Uiso 1 1 calc R . .
H47C H 0.5635 0.4489 0.8058 0.103 Uiso 1 1 calc R . .
N48 N 0.8093(4) 0.6873(3) 0.8545(3) 0.0624(17) Uani 1 1 d . . .
H48 H 0.8568 0.6906 0.8707 0.075 Uiso 1 1 calc R . .
C48 C 0.7982(4) 0.7299(3) 0.8282(3) 0.0498(16) Uani 1 1 d . . .
O48 O 0.7376(3) 0.7307(3) 0.8025(2) 0.0704(15) Uani 1 1 d . . .
N49 N 0.8655(4) 0.7731(3) 0.8351(3) 0.0625(17) Uani 1 1 d . . .
H49 H 0.9063 0.7692 0.8559 0.075 Uiso 1 1 calc R . .
C101 C 0.5405(15) 1.053(2) 0.9836(14) 0.43(4) Uani 1 1 d D . .
H10A H 0.5917 1.0533 0.9802 0.516 Uiso 1 1 calc R . .
H10B H 0.5233 1.0216 1.0010 0.516 Uiso 1 1 calc R . .
C102 C 0.534(3) 1.1167(17) 1.0045(14) 0.62(7) Uani 1 1 d D . .
H10C H 0.4817 1.1205 0.9897 0.744 Uiso 1 1 calc R . .
H10D H 0.5430 1.1229 1.0403 0.744 Uiso 1 1 calc R . .
C103 C 0.5935(13) 1.1645(14) 0.9921(7) 0.264(18) Uani 1 1 d D . .
H10E H 0.5659 1.1763 0.9627 0.317 Uiso 1 1 calc R . .
H10F H 0.6094 1.2006 1.0191 0.317 Uiso 1 1 calc R . .
C104 C 0.6636(14) 1.1545(8) 0.9832(6) 0.198(11) Uani 1 1 d . . .
H10G H 0.6940 1.1441 1.0124 0.238 Uiso 1 1 calc R . .
H10H H 0.6500 1.1194 0.9556 0.238 Uiso 1 1 calc R . .
C105 C 0.7100(9) 1.2057(5) 0.9722(5) 0.111(4) Uani 1 1 d . . .
H10I H 0.7271 1.2397 1.0010 0.133 Uiso 1 1 calc R . .
H10J H 0.6781 1.2184 0.9449 0.133 Uiso 1 1 calc R . .
C106 C 0.7785(7) 1.1950(4) 0.9588(4) 0.090(3) Uani 1 1 d . . .
H10K H 0.7614 1.1616 0.9296 0.109 Uiso 1 1 calc R . .
H10L H 0.8044 1.2319 0.9498 0.109 Uiso 1 1 calc R . .
C107 C 0.8340(10) 1.1798(6) 0.9974(5) 0.126(5) Uani 1 1 d . . .
H10M H 0.8082 1.1429 1.0064 0.152 Uiso 1 1 calc R . .
H10N H 0.8511 1.2132 1.0266 0.152 Uiso 1 1 calc R . .
C108 C 0.9041(12) 1.1691(9) 0.9835(6) 0.198(11) Uani 1 1 d . . .
H10O H 0.9305 1.2062 0.9751 0.238 Uiso 1 1 calc R . .
H10P H 0.8871 1.1360 0.9541 0.238 Uiso 1 1 calc R . .
C109 C 0.9617(18) 1.1522(11) 1.0250(9) 0.35(3) Uani 1 1 d . . .
H10Q H 1.0109 1.1830 1.0322 0.423 Uiso 1 1 calc R . .
H10R H 0.9440 1.1584 1.0544 0.423 Uiso 1 1 calc R . .
C110 C 0.9752(9) 1.1067(5) 1.0224(4) 0.114(5) Uani 1 1 d . . .
H11A H 0.9851 1.0971 0.9906 0.137 Uiso 1 1 calc R . .
H11B H 0.9282 1.0763 1.0210 0.137 Uiso 1 1 calc R . .
C191 C 0.4294(4) 0.9167(3) 0.8370(3) 0.0586(19) Uani 1 1 d . . .
C192 C 0.4632(6) 0.9559(4) 0.8813(4) 0.077(2) Uani 1 1 d . . .
H192 H 0.4989 0.9460 0.9064 0.092 Uiso 1 1 calc R . .
C193 C 0.4442(6) 1.0111(4) 0.8890(4) 0.077(2) Uani 1 1 d . . .
O193 O 0.4772(5) 1.0510(3) 0.9319(3) 0.091(2) Uani 1 1 d . . .
C194 C 0.3918(5) 1.0245(4) 0.8522(4) 0.071(2) Uani 1 1 d . . .
H194 H 0.3783 1.0615 0.8576 0.086 Uiso 1 1 calc R . .
C195 C 0.3594(5) 0.9850(4) 0.8083(4) 0.072(2) Uani 1 1 d . . .
O195 O 0.3089(5) 1.0036(3) 0.7751(3) 0.099(2) Uani 1 1 d . . .
C196 C 0.3775(5) 0.9291(4) 0.7999(3) 0.066(2) Uani 1 1 d . . .
H196 H 0.3545 0.9010 0.7696 0.079 Uiso 1 1 calc R . .
C201 C 1.2166(6) 1.0014(5) 1.1582(4) 0.081(3) Uani 1 1 d . . .
H20A H 1.2168 1.0440 1.1690 0.097 Uiso 1 1 calc R . .
H20B H 1.2502 0.9900 1.1855 0.097 Uiso 1 1 calc R . .
C202 C 1.2455(8) 0.9971(9) 1.1191(6) 0.138(5) Uani 1 1 d . . .
H20C H 1.2161 1.0129 1.0929 0.166 Uiso 1 1 calc R . .
H20D H 1.2417 0.9542 1.1061 0.166 Uiso 1 1 calc R . .
C203 C 1.3306(10) 1.0349(7) 1.1369(7) 0.139(6) Uani 1 1 d . . .
H20E H 1.3522 1.0335 1.1090 0.167 Uiso 1 1 calc R . .
H20F H 1.3337 1.0777 1.1497 0.167 Uiso 1 1 calc R . .
C204 C 1.3760(7) 1.0108(5) 1.1758(5) 0.099(3) Uani 1 1 d . . .
H20G H 1.3473 1.0067 1.2000 0.119 Uiso 1 1 calc R . .
H20H H 1.4236 1.0433 1.1922 0.119 Uiso 1 1 calc R . .
C205 C 1.3994(9) 0.9534(5) 1.1672(7) 0.140(7) Uani 1 1 d D . .
H20I H 1.3542 0.9240 1.1433 0.168 Uiso 1 1 calc R . .
H20J H 1.4380 0.9620 1.1496 0.168 Uiso 1 1 calc R . .
C206 C 1.4276(13) 0.9212(7) 1.2008(7) 0.210(13) Uani 1 1 d D . .
H20K H 1.3884 0.9065 1.2168 0.252 Uiso 1 1 calc R . .
H20L H 1.4728 0.9485 1.2263 0.252 Uiso 1 1 calc R . .
C207 C 1.4508(9) 0.8650(6) 1.1758(5) 0.159(8) Uani 1 1 d D . .
H20M H 1.4066 0.8380 1.1494 0.191 Uiso 1 1 calc R . .
H20N H 1.4925 0.8792 1.1616 0.191 Uiso 1 1 calc R . .
C208 C 1.4752(9) 0.8333(8) 1.2129(5) 0.204(12) Uani 1 1 d D . .
H20O H 1.4331 0.8210 1.2272 0.245 Uiso 1 1 calc R . .
H20P H 1.5185 0.8616 1.2391 0.245 Uiso 1 1 calc R . .
C209 C 1.5005(7) 0.7749(9) 1.1953(5) 0.153(8) Uani 1 1 d D . .
H20Q H 1.5534 0.7882 1.1936 0.184 Uiso 1 1 calc R . .
H20R H 1.5011 0.7501 1.2204 0.184 Uiso 1 1 calc R . .
C210 C 1.4505(8) 0.7339(8) 1.1454(5) 0.47(3) Uani 1 1 d D . .
H21A H 1.4422 0.7573 1.1194 0.560 Uiso 1 1 calc R . .
H21B H 1.4722 0.7006 1.1352 0.560 Uiso 1 1 calc R . .
C291 C 0.9517(5) 0.9432(4) 1.0698(3) 0.073(2) Uani 1 1 d . . .
C292 C 1.0127(5) 0.9329(4) 1.1017(3) 0.072(2) Uani 1 1 d . . .
H292 H 1.0080 0.8963 1.1133 0.087 Uiso 1 1 calc R . .
C293 C 1.0812(5) 0.9773(4) 1.1166(3) 0.065(2) Uani 1 1 d . . .
O293 O 1.1413(4) 0.9637(3) 1.1474(2) 0.0804(17) Uani 1 1 d . . .
C294 C 1.0899(6) 1.0325(4) 1.1022(3) 0.074(2) Uani 1 1 d . . .
H294 H 1.1373 1.0627 1.1136 0.088 Uiso 1 1 calc R . .
C295 C 1.0257(6) 1.0420(4) 1.0702(3) 0.069(2) Uani 1 1 d . . .
O295 O 1.0352(5) 1.0967(3) 1.0579(2) 0.091(2) Uani 1 1 d . . .
C296 C 0.9576(6) 0.9984(5) 1.0544(3) 0.074(3) Uani 1 1 d . . .
H296 H 0.9145 1.0054 1.0331 0.089 Uiso 1 1 calc R . .
C301 C 1.2210(8) 0.5888(5) 0.9355(6) 0.105(5) Uani 1 1 d . . .
H30A H 1.1835 0.6130 0.9309 0.127 Uiso 1 1 calc R . .
H30B H 1.1951 0.5484 0.9394 0.127 Uiso 1 1 calc R . .
C302 C 1.2496(9) 0.5819(5) 0.8922(7) 0.131(6) Uani 1 1 d . . .
H30C H 1.2056 0.5626 0.8629 0.157 Uiso 1 1 calc R . .
H30D H 1.2828 0.5540 0.8959 0.157 Uiso 1 1 calc R . .
C303 C 1.2938(6) 0.6402(4) 0.8837(4) 0.085(3) Uani 1 1 d . . .
H30E H 1.3406 0.6574 0.9114 0.102 Uiso 1 1 calc R . .
H30F H 1.3097 0.6308 0.8539 0.102 Uiso 1 1 calc R . .
C304 C 1.2506(6) 0.6878(4) 0.8778(4) 0.080(3) Uani 1 1 d . . .
H30G H 1.2029 0.6705 0.8506 0.096 Uiso 1 1 calc R . .
H30H H 1.2365 0.6988 0.9080 0.096 Uiso 1 1 calc R . .
C305 C 1.2961(8) 0.7441(5) 0.8675(4) 0.101(4) Uani 1 1 d . . .
H30I H 1.3491 0.7532 0.8887 0.121 Uiso 1 1 calc R . .
H30J H 1.2974 0.7347 0.8333 0.121 Uiso 1 1 calc R . .
C306 C 1.2702(16) 0.8002(8) 0.8744(6) 0.211(13) Uani 1 1 d . . .
H30K H 1.2380 0.7940 0.8965 0.253 Uiso 1 1 calc R . .
H30L H 1.3167 0.8325 0.8936 0.253 Uiso 1 1 calc R . .
C307 C 1.2365(12) 0.8232(8) 0.8435(5) 0.161(8) Uani 1 1 d . . .
H30M H 1.1931 0.7903 0.8213 0.194 Uiso 1 1 calc R . .
H30N H 1.2714 0.8358 0.8241 0.194 Uiso 1 1 calc R . .
C308 C 1.2042(8) 0.8772(6) 0.8557(4) 0.108(4) Uani 1 1 d . . .
H30O H 1.1935 0.8765 0.8875 0.130 Uiso 1 1 calc R . .
H30P H 1.2445 0.9149 0.8602 0.130 Uiso 1 1 calc R . .
C309 C 1.1347(5) 0.8805(4) 0.8202(4) 0.073(2) Uani 1 1 d . . .
H30Q H 1.0957 0.8412 0.8123 0.087 Uiso 1 1 calc R . .
H30R H 1.1466 0.8875 0.7897 0.087 Uiso 1 1 calc R . .
C310 C 1.1024(5) 0.9304(4) 0.8388(4) 0.074(2) Uani 1 1 d . . .
H31A H 1.0865 0.9212 0.8677 0.089 Uiso 1 1 calc R . .
H31B H 1.1433 0.9688 0.8498 0.089 Uiso 1 1 calc R . .
C391 C 1.1911(5) 0.6335(4) 1.0735(3) 0.067(2) Uani 1 1 d D . .
C392 C 1.1976(5) 0.6180(3) 1.0274(4) 0.067(2) Uani 1 1 d D . .
H392 H 1.1540 0.5986 1.0005 0.080 Uiso 1 1 calc R . .
C393 C 1.2689(5) 0.6315(5) 1.0217(5) 0.090(3) Uani 1 1 d D . .
O393 O 1.2838(4) 0.6186(4) 0.9787(4) 0.106(3) Uani 1 1 d . . .
C394 C 1.3330(5) 0.6625(5) 1.0677(6) 0.105(4) Uani 1 1 d DU . .
H394 H 1.3841 0.6703 1.0663 0.126 Uiso 1 1 calc R . .
C395 C 1.3198(8) 0.6793(5) 1.1109(4) 0.098(3) Uani 1 1 d DU . .
O395 O 1.3848(6) 0.7130(3) 1.1580(3) 0.111(3) Uani 1 1 d . . .
C396 C 1.2517(6) 0.6630(5) 1.1144(5) 0.092(3) Uani 1 1 d D . .
H396 H 1.2429 0.6712 1.1454 0.110 Uiso 1 1 calc R . .
C401 C 0.7850(5) 0.9493(4) 0.7066(3) 0.067(2) Uani 1 1 d . . .
H40A H 0.8257 0.9468 0.6910 0.080 Uiso 1 1 calc R . .
H40B H 0.8012 0.9886 0.7302 0.080 Uiso 1 1 calc R . .
C402 C 0.7125(5) 0.9450(4) 0.6688(3) 0.067(2) Uani 1 1 d . . .
H40C H 0.6935 0.9033 0.6486 0.080 Uiso 1 1 calc R . .
H40D H 0.7240 0.9728 0.6472 0.080 Uiso 1 1 calc R . .
C403 C 0.6492(5) 0.9598(4) 0.6883(3) 0.066(2) Uani 1 1 d . . .
H40E H 0.6638 1.0036 0.7029 0.079 Uiso 1 1 calc R . .
H40F H 0.6438 0.9375 0.7144 0.079 Uiso 1 1 calc R . .
C404 C 0.5717(5) 0.9435(4) 0.6489(3) 0.066(2) Uani 1 1 d . . .
H40G H 0.5794 0.9591 0.6200 0.079 Uiso 1 1 calc R . .
H40H H 0.5527 0.8988 0.6389 0.079 Uiso 1 1 calc R . .
C405 C 0.5110(5) 0.9681(4) 0.6647(3) 0.069(2) Uani 1 1 d . . .
H40I H 0.5053 0.9549 0.6949 0.082 Uiso 1 1 calc R . .
H40J H 0.5275 1.0129 0.6722 0.082 Uiso 1 1 calc R . .
C406 C 0.4346(6) 0.9464(4) 0.6256(3) 0.076(2) Uani 1 1 d . . .
H40K H 0.4177 0.9017 0.6197 0.091 Uiso 1 1 calc R . .
H40L H 0.4420 0.9571 0.5950 0.091 Uiso 1 1 calc R . .
C407 C 0.3699(6) 0.9720(4) 0.6370(4) 0.083(3) Uani 1 1 d . . .
H40M H 0.3855 1.0167 0.6414 0.099 Uiso 1 1 calc R . .
H40N H 0.3239 0.9563 0.6085 0.099 Uiso 1 1 calc R . .
C408 C 0.3495(5) 0.9565(4) 0.6820(4) 0.073(2) Uani 1 1 d . . .
H40O H 0.3408 0.9123 0.6799 0.088 Uiso 1 1 calc R . .
H40P H 0.3928 0.9775 0.7113 0.088 Uiso 1 1 calc R . .
C409 C 0.2792(6) 0.9747(5) 0.6873(4) 0.086(3) Uani 1 1 d . . .
H40Q H 0.2358 0.9523 0.6584 0.103 Uiso 1 1 calc R . .
H40R H 0.2873 1.0184 0.6873 0.103 Uiso 1 1 calc R . .
C410 C 0.2579(6) 0.9629(5) 0.7332(4) 0.089(3) Uani 1 1 d . . .
H41A H 0.2057 0.9669 0.7302 0.107 Uiso 1 1 calc R . .
H41B H 0.2581 0.9209 0.7363 0.107 Uiso 1 1 calc R . .
C491 C 0.8756(5) 0.8231(3) 0.8120(3) 0.0568(18) Uani 1 1 d . . .
C492 C 0.8179(4) 0.8398(3) 0.7823(3) 0.0512(16) Uani 1 1 d . . .
H492 H 0.7665 0.8176 0.7765 0.061 Uiso 1 1 calc R . .
C493 C 0.8343(4) 0.8891(3) 0.7606(3) 0.0515(16) Uani 1 1 d . . .
O493 O 0.7732(3) 0.9013(2) 0.7313(2) 0.0676(14) Uani 1 1 d . . .
C494 C 0.9093(5) 0.9217(3) 0.7691(3) 0.0596(19) Uani 1 1 d . . .
H494 H 0.9209 0.9553 0.7543 0.071 Uiso 1 1 calc R . .
C495 C 0.9676(4) 0.9046(3) 0.7996(3) 0.0562(18) Uani 1 1 d . . .
O495 O 1.0396(3) 0.9390(3) 0.8046(3) 0.0733(16) Uani 1 1 d . . .
C496 C 0.9529(4) 0.8553(3) 0.8204(3) 0.0534(17) Uani 1 1 d . . .
H496 H 0.9933 0.8431 0.8399 0.064 Uiso 1 1 calc R . .
C5 C 0.6174(4) 0.2650(3) 0.7134(2) 0.0464(15) Uani 1 1 d . . .
H5A H 0.5661 0.2561 0.7182 0.056 Uiso 1 1 calc R . .
H5B H 0.6553 0.2832 0.7457 0.056 Uiso 1 1 calc R . .
C6 C 0.4932(4) 0.3795(3) 0.5921(2) 0.0461(15) Uani 1 1 d . . .
H6A H 0.4477 0.3620 0.6020 0.055 Uiso 1 1 calc R . .
H6B H 0.5009 0.4239 0.5972 0.055 Uiso 1 1 calc R . .
C7 C 0.4277(4) 0.1967(3) 0.4563(2) 0.0482(15) Uani 1 1 d . . .
H7A H 0.4161 0.1861 0.4204 0.058 Uiso 1 1 calc R . .
H7B H 0.3811 0.1790 0.4650 0.058 Uiso 1 1 calc R . .
C8 C 0.5423(4) 0.0800(3) 0.5784(3) 0.0503(16) Uani 1 1 d . . .
H8A H 0.5554 0.0413 0.5706 0.060 Uiso 1 1 calc R . .
H8B H 0.4899 0.0704 0.5814 0.060 Uiso 1 1 calc R . .
C51 C 0.6226(4) 0.3099(3) 0.6799(2) 0.0431(14) Uani 1 1 d . . .
C52 C 0.5589(4) 0.3277(3) 0.6571(2) 0.0396(13) Uani 1 1 d . . .
C53 C 0.5633(4) 0.3654(3) 0.6238(2) 0.0400(13) Uani 1 1 d . . .
C54 C 0.6325(4) 0.3875(3) 0.6161(2) 0.0467(15) Uani 1 1 d . . .
H54 H 0.6362 0.4145 0.5945 0.056 Uiso 1 1 calc R . .
C55 C 0.6978(4) 0.3713(3) 0.6393(2) 0.0474(15) Uani 1 1 d . . .
C56 C 0.6919(4) 0.3320(3) 0.6708(2) 0.0469(15) Uani 1 1 d . . .
H56 H 0.7354 0.3199 0.6864 0.056 Uiso 1 1 calc R . .
O52 O 0.4901(3) 0.3061(2) 0.66609(17) 0.0475(11) Uani 1 1 d . . .
C57 C 0.4799(5) 0.3466(4) 0.7050(3) 0.060(2) Uani 1 1 d . . .
H57A H 0.4306 0.3299 0.7101 0.091 Uiso 1 1 calc R . .
H57B H 0.4813 0.3862 0.6963 0.091 Uiso 1 1 calc R . .
H57C H 0.5208 0.3515 0.7350 0.091 Uiso 1 1 calc R . .
N58 N 0.7649(3) 0.3967(3) 0.6274(2) 0.0545(14) Uani 1 1 d . . .
H58 H 0.7595 0.4202 0.6062 0.065 Uiso 1 1 calc R . .
C58 C 0.8359(4) 0.3902(3) 0.6439(3) 0.0543(17) Uani 1 1 d . . .
O58 O 0.8521(3) 0.3567(3) 0.6728(2) 0.0672(14) Uani 1 1 d . . .
N59 N 0.8865(4) 0.4233(3) 0.6262(3) 0.0664(18) Uani 1 1 d . . .
H59 H 0.8709 0.4502 0.6106 0.080 Uiso 1 1 calc R . .
C61 C 0.4802(4) 0.3536(3) 0.5390(2) 0.0457(15) Uani 1 1 d . . .
C62 C 0.4543(3) 0.2912(3) 0.5209(2) 0.0403(14) Uani 1 1 d . . .
C63 C 0.4502(4) 0.2648(3) 0.4733(2) 0.0446(15) Uani 1 1 d . . .
C64 C 0.4695(4) 0.3036(3) 0.4424(2) 0.0483(15) Uani 1 1 d . . .
H64 H 0.4662 0.2870 0.4097 0.058 Uiso 1 1 calc R . .
C65 C 0.4930(4) 0.3654(3) 0.4596(2) 0.0492(16) Uani 1 1 d . . .
C66 C 0.4986(4) 0.3916(3) 0.5081(2) 0.0453(14) Uani 1 1 d . . .
H66 H 0.5147 0.4343 0.5195 0.054 Uiso 1 1 calc R . .
O62 O 0.4374(3) 0.2540(2) 0.55179(16) 0.0466(10) Uani 1 1 d . . .
C67 C 0.3601(4) 0.2436(4) 0.5532(3) 0.064(2) Uani 1 1 d . . .
H67A H 0.3517 0.2174 0.5760 0.095 Uiso 1 1 calc R . .
H67B H 0.3256 0.2240 0.5205 0.095 Uiso 1 1 calc R . .
H67C H 0.3501 0.2824 0.5639 0.095 Uiso 1 1 calc R . .
N68 N 0.5093(4) 0.4029(3) 0.4260(2) 0.0665(18) Uani 1 1 d . . .
H68 H 0.4771 0.3933 0.3965 0.080 Uiso 1 1 calc R . .
C68 C 0.5706(4) 0.4524(3) 0.4362(3) 0.0492(17) Uani 1 1 d . . .
O68 O 0.6152(3) 0.4726(3) 0.4771(2) 0.0668(14) Uani 1 1 d . . .
N69 N 0.5737(4) 0.4752(3) 0.3960(2) 0.0591(16) Uani 1 1 d . . .
H69 H 0.5389 0.4556 0.3685 0.071 Uiso 1 1 calc R . .
C71 C 0.4915(4) 0.1699(3) 0.4797(2) 0.0432(14) Uani 1 1 d . . .
C72 C 0.4843(4) 0.1321(3) 0.5124(2) 0.0424(14) Uani 1 1 d . . .
C73 C 0.5451(4) 0.1132(3) 0.5378(2) 0.0445(15) Uani 1 1 d . . .
C74 C 0.6137(4) 0.1282(3) 0.5256(2) 0.0468(15) Uani 1 1 d . . .
H74 H 0.6556 0.1145 0.5414 0.056 Uiso 1 1 calc R . .
C75 C 0.6214(4) 0.1628(3) 0.4907(2) 0.0444(14) Uani 1 1 d . . .
C76 C 0.5614(4) 0.1851(3) 0.4693(2) 0.0430(14) Uani 1 1 d . . .
H76 H 0.5678 0.2111 0.4472 0.052 Uiso 1 1 calc R . .
O72 O 0.4134(3) 0.1139(2) 0.52110(17) 0.0501(11) Uani 1 1 d . . .
C77 C 0.3724(5) 0.0534(4) 0.4942(4) 0.073(2) Uani 1 1 d . . .
H77A H 0.3234 0.0419 0.5011 0.109 Uiso 1 1 calc R . .
H77B H 0.4023 0.0252 0.5040 0.109 Uiso 1 1 calc R . .
H77C H 0.3635 0.0519 0.4592 0.109 Uiso 1 1 calc R . .
N78 N 0.6924(3) 0.1741(3) 0.4802(2) 0.0512(14) Uani 1 1 d . . .
H78 H 0.7311 0.1696 0.5025 0.061 Uiso 1 1 calc R . .
C78 C 0.7080(4) 0.1911(3) 0.4402(2) 0.0480(15) Uani 1 1 d . . .
O78 O 0.6653(3) 0.2108(2) 0.41161(19) 0.0588(13) Uani 1 1 d . . .
N79 N 0.7758(3) 0.1831(3) 0.4356(2) 0.0557(15) Uani 1 1 d . . .
H79 H 0.8029 0.1700 0.4592 0.067 Uiso 1 1 calc R . .
C81 C 0.5970(4) 0.1174(3) 0.6262(2) 0.0441(15) Uani 1 1 d . . .
C82 C 0.5818(4) 0.1689(3) 0.6499(2) 0.0436(15) Uani 1 1 d . . .
C83 C 0.6322(4) 0.2061(3) 0.6916(2) 0.0500(17) Uani 1 1 d . . .
C84 C 0.7000(4) 0.1925(3) 0.7126(2) 0.0460(15) Uani 1 1 d . . .
H84 H 0.7349 0.2182 0.7417 0.055 Uiso 1 1 calc R . .
C85 C 0.7166(4) 0.1410(3) 0.6907(3) 0.0510(17) Uani 1 1 d . . .
C86 C 0.6666(4) 0.1048(3) 0.6484(3) 0.0507(17) Uani 1 1 d . . .
H86 H 0.6787 0.0703 0.6335 0.061 Uiso 1 1 calc R . .
O82 O 0.5157(3) 0.1838(2) 0.62784(17) 0.0493(11) Uani 1 1 d . . .
C87 C 0.4520(5) 0.1594(4) 0.6442(3) 0.0615(19) Uani 1 1 d . . .
H87A H 0.4076 0.1715 0.6270 0.092 Uiso 1 1 calc R . .
H87B H 0.4641 0.1748 0.6794 0.092 Uiso 1 1 calc R . .
H87C H 0.4406 0.1151 0.6373 0.092 Uiso 1 1 calc R . .
N88 N 0.7848(3) 0.1275(3) 0.7142(2) 0.0550(15) Uani 1 1 d . . .
H88 H 0.7989 0.1345 0.7463 0.066 Uiso 1 1 calc R . .
C88 C 0.8310(4) 0.1041(3) 0.6904(3) 0.0513(17) Uani 1 1 d . . .
O88 O 0.8153(3) 0.0898(2) 0.64584(19) 0.0616(13) Uani 1 1 d . . .
N89 N 0.8950(3) 0.0995(3) 0.7219(2) 0.0506(14) Uani 1 1 d . . .
H89 H 0.8994 0.1108 0.7531 0.061 Uiso 1 1 calc R . .
C501 C 1.1898(5) 0.5174(5) 0.5963(5) 0.100(4) Uani 1 1 d . . .
H50A H 1.1678 0.4899 0.5638 0.120 Uiso 1 1 calc R . .
H50B H 1.2261 0.4996 0.6168 0.120 Uiso 1 1 calc R . .
C502 C 1.2302(13) 0.5752(13) 0.5911(12) 0.240(15) Uani 1 1 d . . .
H50C H 1.2592 0.5678 0.5677 0.288 Uiso 1 1 calc R . .
H50D H 1.2679 0.5959 0.6230 0.288 Uiso 1 1 calc R . .
C503 C 1.1855(11) 0.6183(10) 0.5747(8) 0.162(7) Uani 1 1 d . . .
H50E H 1.1542 0.6246 0.5969 0.194 Uiso 1 1 calc R . .
H50F H 1.2216 0.6579 0.5778 0.194 Uiso 1 1 calc R . .
C504 C 1.1400(9) 0.6006(7) 0.5292(6) 0.109(4) Uani 1 1 d . . .
H50G H 1.1003 0.5637 0.5277 0.131 Uiso 1 1 calc R . .
H50H H 1.1705 0.5886 0.5080 0.131 Uiso 1 1 calc R . .
C505 C 1.0993(8) 0.6455(6) 0.5070(5) 0.108(4) Uani 1 1 d . . .
H50I H 1.0754 0.6293 0.4716 0.130 Uiso 1 1 calc R . .
H50J H 1.1372 0.6846 0.5114 0.130 Uiso 1 1 calc R . .
C506 C 1.0367(7) 0.6560(6) 0.5319(4) 0.101(3) Uani 1 1 d . . .
H50K H 1.0024 0.6162 0.5304 0.121 Uiso 1 1 calc R . .
H50L H 1.0617 0.6756 0.5667 0.121 Uiso 1 1 calc R . .
C507 C 0.9891(8) 0.6953(6) 0.5080(5) 0.112(4) Uani 1 1 d . . .
H50M H 1.0238 0.7345 0.5084 0.134 Uiso 1 1 calc R . .
H50N H 0.9630 0.6750 0.4734 0.134 Uiso 1 1 calc R . .
C508 C 0.9305(7) 0.7077(5) 0.5322(5) 0.100(3) Uani 1 1 d . . .
H50O H 0.9575 0.7296 0.5663 0.121 Uiso 1 1 calc R . .
H50P H 0.8983 0.6682 0.5335 0.121 Uiso 1 1 calc R . .
C509 C 0.8787(8) 0.7433(5) 0.5093(6) 0.108(4) Uani 1 1 d . . .
H50Q H 0.8478 0.7527 0.5311 0.129 Uiso 1 1 calc R . .
H50R H 0.9103 0.7823 0.5067 0.129 Uiso 1 1 calc R . .
C510 C 0.8282(7) 0.7129(5) 0.4618(5) 0.092(3) Uani 1 1 d . . .
H51A H 0.8575 0.6992 0.4403 0.110 Uiso 1 1 calc R . .
H51B H 0.8011 0.7408 0.4469 0.110 Uiso 1 1 calc R . .
C591 C 0.9610(4) 0.4205(4) 0.6294(3) 0.062(2) Uani 1 1 d . . .
C592 C 1.0101(5) 0.4708(3) 0.6232(3) 0.061(2) Uani 1 1 d . . .
H592 H 0.9944 0.5068 0.6202 0.073 Uiso 1 1 calc R . .
C593 C 1.0833(5) 0.4685(4) 0.6214(3) 0.064(2) Uani 1 1 d . . .
O593 O 1.1291(3) 0.5216(2) 0.6183(3) 0.0771(18) Uani 1 1 d . . .
C594 C 1.1073(5) 0.4176(4) 0.6275(4) 0.076(3) Uani 1 1 d . . .
H594 H 1.1574 0.4168 0.6271 0.091 Uiso 1 1 calc R . .
C595 C 1.0582(5) 0.3672(4) 0.6342(4) 0.068(2) Uani 1 1 d . . .
O595 O 1.0874(3) 0.3186(2) 0.6388(3) 0.083(2) Uani 1 1 d . . .
C596 C 0.9842(5) 0.3673(4) 0.6353(4) 0.069(2) Uani 1 1 d . . .
H596 H 0.9508 0.3328 0.6399 0.082 Uiso 1 1 calc R . .
C601 C 0.6309(6) 0.5580(4) 0.2544(4) 0.075(2) Uani 1 1 d . . .
H60A H 0.5768 0.5461 0.2539 0.090 Uiso 1 1 calc R . .
H60B H 0.6503 0.5215 0.2541 0.090 Uiso 1 1 calc R . .
C602 C 0.6379(8) 0.5840(7) 0.2100(4) 0.112(4) Uani 1 1 d . . .
H60C H 0.6108 0.5516 0.1806 0.134 Uiso 1 1 calc R . .
H60D H 0.6109 0.6162 0.2086 0.134 Uiso 1 1 calc R . .
C603 C 0.7128(13) 0.6088(11) 0.2076(6) 0.174(9) Uani 1 1 d . . .
H60E H 0.7096 0.6277 0.1789 0.209 Uiso 1 1 calc R . .
H60F H 0.7411 0.6409 0.2371 0.209 Uiso 1 1 calc R . .
C604 C 0.7527(12) 0.5653(9) 0.2042(6) 0.167(9) Uani 1 1 d . . .
H60G H 0.7191 0.5262 0.2050 0.201 Uiso 1 1 calc R . .
H60H H 0.7615 0.5608 0.1717 0.201 Uiso 1 1 calc R . .
C605 C 0.8201(14) 0.5738(9) 0.2378(13) 0.242(15) Uani 1 1 d . . .
H60I H 0.8118 0.5854 0.2699 0.291 Uiso 1 1 calc R . .
H60J H 0.8547 0.6100 0.2331 0.291 Uiso 1 1 calc R . .
C606 C 0.8692(12) 0.5230(8) 0.2437(8) 0.174(8) Uani 1 1 d . . .
H60K H 0.8861 0.5141 0.2143 0.208 Uiso 1 1 calc R . .
H60L H 0.9149 0.5388 0.2723 0.208 Uiso 1 1 calc R . .
C607 C 0.8208(11) 0.4677(6) 0.2499(7) 0.152(7) Uani 1 1 d . . .
H60M H 0.7784 0.4507 0.2194 0.183 Uiso 1 1 calc R . .
H60N H 0.7982 0.4790 0.2761 0.183 Uiso 1 1 calc R . .
C608 C 0.8573(10) 0.4192(6) 0.2617(6) 0.133(5) Uani 1 1 d . . .
H60O H 0.9017 0.4369 0.2911 0.160 Uiso 1 1 calc R . .
H60P H 0.8772 0.4062 0.2345 0.160 Uiso 1 1 calc R . .
C609 C 0.8099(9) 0.3641(5) 0.2709(4) 0.111(4) Uani 1 1 d . . .
H60Q H 0.7665 0.3458 0.2412 0.133 Uiso 1 1 calc R . .
H60R H 0.7886 0.3773 0.2974 0.133 Uiso 1 1 calc R . .
C610 C 0.8470(8) 0.3149(5) 0.2846(4) 0.101(4) Uani 1 1 d . . .
H61A H 0.8612 0.2955 0.2567 0.121 Uiso 1 1 calc R . .
H61B H 0.8936 0.3322 0.3125 0.121 Uiso 1 1 calc R . .
C691 C 0.6289(5) 0.5287(4) 0.3940(3) 0.063(2) Uani 1 1 d . . .
C692 C 0.6230(5) 0.5349(4) 0.3448(3) 0.065(2) Uani 1 1 d . . .
H692 H 0.5883 0.5059 0.3173 0.078 Uiso 1 1 calc R . .
C693 C 0.6732(5) 0.5880(4) 0.3406(3) 0.065(2) Uani 1 1 d . . .
O693 O 0.6733(4) 0.6019(3) 0.2961(2) 0.0707(15) Uani 1 1 d . . .
C694 C 0.7216(5) 0.6309(4) 0.3795(3) 0.062(2) Uani 1 1 d . . .
H694 H 0.7519 0.6668 0.3745 0.074 Uiso 1 1 calc R . .
C695 C 0.7265(5) 0.6222(4) 0.4262(3) 0.066(2) Uani 1 1 d . . .
O695 O 0.7738(4) 0.6610(3) 0.4676(3) 0.0769(16) Uani 1 1 d . . .
C696 C 0.6782(4) 0.5707(3) 0.4330(3) 0.0543(17) Uani 1 1 d . . .
H696 H 0.6800 0.5652 0.4651 0.065 Uiso 1 1 calc R . .
C701 C 1.0051(7) 0.1589(8) 0.3277(4) 0.128(5) Uani 1 1 d . . .
H70A H 1.0253 0.2030 0.3309 0.154 Uiso 1 1 calc R . .
H70B H 0.9759 0.1407 0.2931 0.154 Uiso 1 1 calc R . .
C702 C 1.0687(9) 0.1311(12) 0.3429(5) 0.194(11) Uani 1 1 d . . .
H70C H 1.0476 0.0866 0.3345 0.233 Uiso 1 1 calc R . .
H70D H 1.1042 0.1414 0.3234 0.233 Uiso 1 1 calc R . .
C703 C 1.1096(18) 0.148(3) 0.3912(8) 0.43(4) Uani 1 1 d D . .
H70E H 1.0830 0.1208 0.4087 0.513 Uiso 1 1 calc R . .
H70F H 1.1074 0.1894 0.4036 0.513 Uiso 1 1 calc R . .
C704 C 1.1945(11) 0.1472(10) 0.4061(7) 0.159(7) Uani 1 1 d D . .
H70G H 1.2263 0.1782 0.4356 0.191 Uiso 1 1 calc R . .
H70H H 1.2180 0.1489 0.3791 0.191 Uiso 1 1 calc R . .
C705 C 1.1718(14) 0.0836(8) 0.4159(7) 0.177(10) Uani 1 1 d D . .
H70I H 1.2081 0.0608 0.4091 0.213 Uiso 1 1 calc R . .
H70J H 1.1203 0.0615 0.3941 0.213 Uiso 1 1 calc R . .
C706 C 1.1720(12) 0.0885(11) 0.4744(10) 0.205(12) Uani 1 1 d D . .
H70K H 1.2208 0.1156 0.4963 0.246 Uiso 1 1 calc R . .
H70L H 1.1300 0.1051 0.4801 0.246 Uiso 1 1 calc R . .
C707 C 1.1628(13) 0.0319(10) 0.4832(6) 0.38(4) Uani 1 1 d D . .
H70M H 1.2008 0.0127 0.4739 0.452 Uiso 1 1 calc R . .
H70N H 1.1109 0.0059 0.4655 0.452 Uiso 1 1 calc R . .
C708 C 1.1761(12) 0.0441(18) 0.5396(6) 0.28(2) Uani 1 1 d D . .
H70O H 1.1980 0.0128 0.5531 0.337 Uiso 1 1 calc R . .
H70P H 1.2129 0.0841 0.5550 0.337 Uiso 1 1 calc R . .
C709 C 1.1094(6) 0.0430(6) 0.5504(3) 0.088(3) Uani 1 1 d D . .
H70Q H 1.0671 0.0128 0.5248 0.106 Uiso 1 1 calc R . .
H70R H 1.0993 0.0832 0.5505 0.106 Uiso 1 1 calc R . .
C710 C 1.1114(12) 0.0271(10) 0.5997(6) 0.184(10) Uani 1 1 d . . .
H71A H 1.1552 0.0554 0.6255 0.221 Uiso 1 1 calc R . .
H71B H 1.1166 -0.0146 0.5992 0.221 Uiso 1 1 calc R . .
C791 C 0.8075(4) 0.1934(3) 0.3971(2) 0.0484(15) Uani 1 1 d . . .
C792 C 0.8663(5) 0.1678(4) 0.3939(3) 0.070(2) Uani 1 1 d . . .
H792 H 0.8829 0.1445 0.4167 0.084 Uiso 1 1 calc R . .
C793 C 0.9011(5) 0.1757(5) 0.3580(3) 0.079(3) Uani 1 1 d . . .
O793 O 0.9577(5) 0.1482(6) 0.3579(3) 0.147(4) Uani 1 1 d . . .
C794 C 0.8792(5) 0.2118(4) 0.3246(3) 0.072(2) Uani 1 1 d . . .
H794 H 0.9038 0.2184 0.3002 0.086 Uiso 1 1 calc R . .
C795 C 0.8207(5) 0.2371(4) 0.3289(3) 0.068(2) Uani 1 1 d . . .
O795 O 0.7937(4) 0.2725(3) 0.2972(3) 0.096(2) Uani 1 1 d . . .
C796 C 0.7837(5) 0.2277(3) 0.3637(3) 0.060(2) Uani 1 1 d . . .
H796 H 0.7423 0.2445 0.3649 0.072 Uiso 1 1 calc R . .
C801 C 1.1467(4) 0.0873(4) 0.8286(3) 0.0595(19) Uani 1 1 d . . .
H80A H 1.1199 0.0607 0.8463 0.071 Uiso 1 1 calc R . .
H80B H 1.1261 0.1231 0.8276 0.071 Uiso 1 1 calc R . .
C802 C 1.2318(5) 0.1072(4) 0.8545(3) 0.071(2) Uani 1 1 d . . .
H80C H 1.2395 0.1179 0.8901 0.085 Uiso 1 1 calc R . .
H80D H 1.2534 0.0727 0.8481 0.085 Uiso 1 1 calc R . .
C803 C 1.2748(7) 0.1603(6) 0.8394(5) 0.105(4) Uani 1 1 d . . .
H80E H 1.2653 0.1968 0.8565 0.126 Uiso 1 1 calc R . .
H80F H 1.3295 0.1634 0.8532 0.126 Uiso 1 1 calc R . .
C804 C 1.2641(9) 0.1655(7) 0.7903(7) 0.135(6) Uani 1 1 d . . .
H80G H 1.2089 0.1512 0.7730 0.162 Uiso 1 1 calc R . .
H80H H 1.2892 0.1380 0.7750 0.162 Uiso 1 1 calc R . .
C805 C 1.2949(6) 0.2306(7) 0.7822(9) 0.156(8) Uani 1 1 d . . .
H80I H 1.2614 0.2564 0.7886 0.187 Uiso 1 1 calc R . .
H80J H 1.3469 0.2497 0.8044 0.187 Uiso 1 1 calc R . .
C806 C 1.2956(8) 0.2233(7) 0.7290(9) 0.153(8) Uani 1 1 d . . .
H80K H 1.3263 0.1948 0.7230 0.184 Uiso 1 1 calc R . .
H80L H 1.3214 0.2630 0.7240 0.184 Uiso 1 1 calc R . .
C807 C 1.2179(7) 0.2004(6) 0.6916(7) 0.137(6) Uani 1 1 d . . .
H80M H 1.1921 0.1605 0.6963 0.165 Uiso 1 1 calc R . .
H80N H 1.2249 0.1942 0.6586 0.165 Uiso 1 1 calc R . .
C808 C 1.1656(7) 0.2430(4) 0.6938(5) 0.099(4) Uani 1 1 d . . .
H80O H 1.1536 0.2456 0.7253 0.118 Uiso 1 1 calc R . .
H80P H 1.1932 0.2841 0.6925 0.118 Uiso 1 1 calc R . .
C809 C 1.0923(6) 0.2219(4) 0.6528(6) 0.103(4) Uani 1 1 d . . .
H80Q H 1.0621 0.1831 0.6567 0.124 Uiso 1 1 calc R . .
H80R H 1.1046 0.2140 0.6216 0.124 Uiso 1 1 calc R . .
C810 C 1.0435(5) 0.2665(4) 0.6498(5) 0.089(3) Uani 1 1 d . . .
H81A H 0.9945 0.2489 0.6239 0.107 Uiso 1 1 calc R . .
H81B H 1.0328 0.2774 0.6813 0.107 Uiso 1 1 calc R . .
C891 C 0.9555(4) 0.0791(3) 0.7113(3) 0.0438(14) Uani 1 1 d . . .
C892 C 1.0131(4) 0.0765(3) 0.7524(3) 0.0502(16) Uani 1 1 d . . .
H892 H 1.0096 0.0870 0.7846 0.060 Uiso 1 1 calc R . .
C893 C 1.0753(4) 0.0579(3) 0.7440(3) 0.0473(15) Uani 1 1 d . . .
O893 O 1.1353(3) 0.0555(2) 0.78056(19) 0.0541(12) Uani 1 1 d . . .
C894 C 1.0802(5) 0.0418(4) 0.6975(3) 0.069(2) Uani 1 1 d . . .
H894 H 1.1224 0.0282 0.6925 0.083 Uiso 1 1 calc R . .
C895 C 1.0243(6) 0.0454(6) 0.6586(3) 0.090(3) Uani 1 1 d . . .
O895 O 1.0244(6) 0.0328(7) 0.6113(3) 0.174(6) Uani 1 1 d . . .
C896 C 0.9605(5) 0.0639(4) 0.6650(3) 0.067(2) Uani 1 1 d . . .
H896 H 0.9215 0.0658 0.6377 0.081 Uiso 1 1 calc R . .
O1M O 0.7077(3) 0.4036(3) 0.5251(2) 0.0671(14) Uani 1 1 d . . .
C1M C 0.6773(6) 0.3395(4) 0.5073(4) 0.090(3) Uani 1 1 d . . .
O2M O 0.7997(4) 0.1621(3) 0.5806(2) 0.0763(16) Uani 1 1 d . . .
C2M C 0.7971(8) 0.2209(5) 0.6054(4) 0.096(3) Uani 1 1 d . . .
O3M O 0.6772(4) 0.8431(3) 0.9330(2) 0.0873(19) Uani 1 1 d . . .
C3M C 0.6986(8) 0.8039(6) 0.8981(5) 0.107(4) Uani 1 1 d . . .
O4M O 0.9803(4) 0.7164(3) 0.8818(3) 0.0894(19) Uani 1 1 d . . .
C4M C 1.0438(12) 0.7113(9) 0.8706(9) 0.173(8) Uani 1 1 d . . .
O5M O 0.0413(6) 0.6645(5) 0.2557(4) 0.136(3) Uani 1 1 d . . .
C5M C 0.0850(12) 0.7187(10) 0.2529(7) 0.162(7) Uani 1 1 d . . .
O6M O 0.7614(6) 0.9489(6) 0.9989(6) 0.182(6) Uani 1 1 d . . .
C6M C 0.7170(14) 0.9784(10) 1.0202(9) 0.223(13) Uani 1 1 d . . .
O7M O 0.9634(8) 0.7705(6) 0.1571(4) 0.171(5) Uani 1 1 d . . .
C7M C 0.9136(11) 0.7526(7) 0.1885(6) 0.140(6) Uani 1 1 d . . .
O8M O 0.8658(4) 0.1375(4) 0.5115(2) 0.102(2) Uani 1 1 d . . .
C8M C 0.9403(7) 0.1326(6) 0.5256(5) 0.099(3) Uani 1 1 d . . .
O9M O 0.9532(5) 0.6854(4) 0.9632(3) 0.100(2) Uani 1 1 d . . .
C9M C 0.9015(8) 0.7048(6) 0.9889(4) 0.103(4) Uani 1 1 d . . .
O10M O 0.4167(6) 0.7442(6) 0.6579(3) 0.140(4) Uani 1 1 d . . .
C10M C 0.378(2) 0.6702(12) 0.6359(10) 0.253(16) Uani 1 1 d . . .
O11M O 0.8349(7) 0.5266(5) 0.5972(5) 0.158(4) Uani 1 1 d D . .
C11M C 0.860(3) 0.560(2) 0.574(3) 0.73(8) Uani 1 1 d D . .
O12M O 0.8806(7) 0.1674(10) 0.8134(3) 0.235(9) Uani 1 1 d . . .
C12M C 0.858(2) 0.1909(15) 0.8537(11) 0.261(17) Uani 1 1 d . . .
O13M O -0.0210(12) 0.4644(11) 0.1484(6) 0.252(9) Uani 1 1 d . . .
C13M C 0.0026(14) 0.4456(12) 0.1090(7) 0.185(9) Uani 1 1 d . . .
O14M O 0.5746(13) 0.8050(12) 0.7226(17) 0.42(3) Uani 1 1 d . . .
C14M C 0.5985(11) 0.715(2) 0.7406(9) 0.29(2) Uani 1 1 d . . .
O15M O 1.206(3) 0.577(2) 1.2044(17) 0.86(8) Uani 1 1 d D . .
C15M C 1.1537(16) 0.5194(12) 1.2015(9) 0.198(10) Uani 1 1 d D . .
O16M O 0.4445(15) 0.4126(14) 0.3142(6) 0.64(5) Uani 1 1 d D . .
C16M C 0.391(3) 0.448(3) 0.300(3) 0.49(5) Uani 1 1 d D . .
O1W O 0.3657(5) 0.7635(3) 0.7409(2) 0.096(2) Uani 1 1 d . . .
O2W O 0.3171(9) 0.4672(6) 0.4173(7) 0.196(6) Uani 1 1 d . . .
O3W O 1.0367(12) 0.5881(5) 1.1720(4) 0.226(9) Uani 1 1 d . . .
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
C1 C11 1.481(11) . ?
C1 C23 1.541(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C21 1.517(9) . ?
C2 C33 1.530(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C31 1.488(11) . ?
C3 C43 1.557(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C41 1.524(9) . ?
C4 C13 1.519(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 C12 1.398(12) . ?
C11 C16 1.419(9) . ?
C12 C13 1.379(10) . ?
C12 O12 1.394(8) . ?
C13 C14 1.404(8) . ?
C14 C15 1.388(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(10) . ?
C15 N18 1.430(8) . ?
C16 H16 0.9500 . ?
O12 C17 1.424(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N18 C18 1.390(10) . ?
N18 H18 0.8800 . ?
C18 O18 1.229(10) . ?
C18 N19 1.353(9) . ?
N19 C191 1.440(9) . ?
N19 H19 0.8800 . ?
C21 C26 1.382(12) . ?
C21 C22 1.394(11) . ?
C22 C23 1.401(9) . ?
C22 O22 1.398(10) . ?
C23 C24 1.359(12) . ?
C24 C25 1.403(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(10) . ?
C25 N28 1.418(11) . ?
C26 H26 0.9500 . ?
O22 C27 1.436(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N28 C28 1.380(13) . ?
N28 H28 0.8800 . ?
C28 O28 1.229(9) . ?
C28 N29 1.329(12) . ?
N29 C291 1.424(13) . ?
N29 H29 0.8800 . ?
C31 C32 1.400(9) . ?
C31 C36 1.415(11) . ?
C32 O32 1.381(8) . ?
C32 C33 1.391(11) . ?
C33 C34 1.386(11) . ?
C34 C35 1.391(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(12) . ?
C35 N38 1.415(10) . ?
C36 H36 0.9500 . ?
O32 C37 1.452(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N38 C38 1.374(10) . ?
N38 H38 0.8800 . ?
C38 O38 1.226(9) . ?
C38 N39 1.339(10) . ?
N39 C391 1.415(11) . ?
N39 H39 0.8800 . ?
C41 C46 1.397(9) . ?
C41 C42 1.403(8) . ?
C42 C43 1.369(10) . ?
C42 O42 1.411(8) . ?
C43 C44 1.383(9) . ?
C44 C45 1.386(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.363(10) . ?
C45 N48 1.420(9) . ?
C46 H46 0.9500 . ?
O42 C47 1.429(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N48 C48 1.354(8) . ?
N48 H48 0.8800 . ?
C48 O48 1.202(9) . ?
C48 N49 1.378(9) . ?
N49 C491 1.420(8) . ?
N49 H49 0.8800 . ?
C101 O193 1.65(3) . ?
C101 C102 1.555(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.546(10) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.47(3) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 C105 1.437(19) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.495(17) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 C107 1.470(16) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.53(3) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 C109 1.56(2) . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.132(17) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 O295 1.410(13) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C191 C192 1.370(13) . ?
C191 C196 1.372(12) . ?
C192 C193 1.403(12) . ?
C192 H192 0.9500 . ?
C193 O193 1.347(12) . ?
C193 C194 1.382(14) . ?
C194 C195 1.362(14) . ?
C194 H194 0.9500 . ?
C195 O195 1.362(11) . ?
C195 C196 1.411(11) . ?
O195 C410 1.404(14) . ?
C196 H196 0.9500 . ?
C201 C202 1.372(16) . ?
C201 O293 1.421(12) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.56(2) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.49(2) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 C205 1.495(15) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 C206 1.38(2) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 C207 1.595(10) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 C208 1.426(19) . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C208 C209 1.587(10) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 C210 1.55(2) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C210 O395 1.383(14) . ?
C210 C395 2.382(10) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C291 C292 1.373(12) . ?
C291 C296 1.404(12) . ?
C292 C293 1.384(13) . ?
C292 H292 0.9500 . ?
C293 O293 1.381(10) . ?
C293 C294 1.390(12) . ?
C294 C295 1.410(14) . ?
C294 H294 0.9500 . ?
C295 O295 1.353(10) . ?
C295 C296 1.368(14) . ?
C296 H296 0.9500 . ?
C301 O393 1.446(17) . ?
C301 C302 1.484(16) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C303 1.512(14) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.510(12) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 C305 1.508(15) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 C306 1.487(15) . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C306 C307 1.221(18) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 C308 1.538(14) . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C308 C309 1.474(15) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 C310 1.511(12) . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C310 O495 1.412(11) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C391 C392 1.374(13) . ?
C391 C396 1.385(14) . ?
C392 C393 1.366(12) . ?
C392 H392 0.9500 . ?
C393 O393 1.348(14) . ?
C393 C394 1.511(18) . ?
C394 C395 1.355(17) . ?
C394 H394 0.9500 . ?
C395 O395 1.549(16) . ?
C395 C396 1.289(15) . ?
C396 H396 0.9500 . ?
C401 O493 1.411(8) . ?
C401 C402 1.494(13) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 C403 1.521(11) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.539(13) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 C405 1.519(11) . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 C406 1.518(14) . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C406 C407 1.549(13) . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 C408 1.517(13) . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C408 C409 1.509(13) . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 C410 1.525(15) . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C491 C492 1.374(11) . ?
C491 C496 1.422(11) . ?
C492 C493 1.394(9) . ?
C492 H492 0.9500 . ?
C493 O493 1.360(9) . ?
C493 C494 1.389(11) . ?
C494 C495 1.398(11) . ?
C494 H494 0.9500 . ?
C495 C496 1.372(9) . ?
C495 O495 1.373(9) . ?
C496 H496 0.9500 . ?
C5 C51 1.527(8) . ?
C5 C83 1.530(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C61 1.504(10) . ?
C6 C53 1.537(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C63 1.513(10) . ?
C7 C71 1.526(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C73 1.501(8) . ?
C8 C81 1.508(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C51 C56 1.397(9) . ?
C51 C52 1.393(8) . ?
C52 O52 1.383(7) . ?
C52 C53 1.400(8) . ?
C53 C54 1.373(9) . ?
C54 C55 1.402(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(9) . ?
C55 N58 1.416(9) . ?
C56 H56 0.9500 . ?
O52 C57 1.438(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N58 C58 1.352(9) . ?
N58 H58 0.8800 . ?
C58 O58 1.250(8) . ?
C58 N59 1.338(9) . ?
N59 C591 1.399(9) . ?
N59 H59 0.8800 . ?
C61 C62 1.393(9) . ?
C61 C66 1.395(9) . ?
C62 O62 1.376(7) . ?
C62 C63 1.399(9) . ?
C63 C64 1.409(9) . ?
C64 C65 1.377(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.415(10) . ?
C65 N68 1.440(8) . ?
C66 H66 0.9500 . ?
O62 C67 1.433(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N68 C68 1.372(10) . ?
N68 H68 0.8800 . ?
C68 O68 1.222(9) . ?
C68 N69 1.356(8) . ?
N69 C691 1.449(10) . ?
N69 H69 0.8800 . ?
C71 C72 1.392(9) . ?
C71 C76 1.404(9) . ?
C72 C73 1.390(9) . ?
C72 O72 1.403(8) . ?
C73 C74 1.406(9) . ?
C74 C75 1.393(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.388(9) . ?
C75 N78 1.420(8) . ?
C76 H76 0.9500 . ?
O72 C77 1.438(10) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N78 C78 1.354(8) . ?
N78 H78 0.8800 . ?
C78 O78 1.217(8) . ?
C78 N79 1.364(8) . ?
N79 C791 1.415(8) . ?
N79 H79 0.8800 . ?
C81 C82 1.410(9) . ?
C81 C86 1.421(9) . ?
C82 C83 1.364(11) . ?
C82 O82 1.390(7) . ?
C83 C84 1.393(9) . ?
C84 C85 1.403(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.366(11) . ?
C85 N88 1.417(9) . ?
C86 H86 0.9500 . ?
O82 C87 1.429(8) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
N88 C88 1.386(8) . ?
N88 H88 0.8800 . ?
C88 O88 1.226(9) . ?
C88 N89 1.353(9) . ?
N89 C891 1.409(8) . ?
N89 H89 0.8800 . ?
C501 O593 1.453(9) . ?
C501 C502 1.44(2) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 C503 1.50(2) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 C504 1.33(2) . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C504 C505 1.542(16) . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
C505 C506 1.571(16) . ?
C505 H50I 0.9900 . ?
C505 H50J 0.9900 . ?
C506 C507 1.531(16) . ?
C506 H50K 0.9900 . ?
C506 H50L 0.9900 . ?
C507 C508 1.502(17) . ?
C507 H50M 0.9900 . ?
C507 H50N 0.9900 . ?
C508 C509 1.505(17) . ?
C508 H50O 0.9900 . ?
C508 H50P 0.9900 . ?
C509 C510 1.435(18) . ?
C509 H50Q 0.9900 . ?
C509 H50R 0.9900 . ?
C510 O695 1.458(11) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C591 C592 1.384(11) . ?
C591 C596 1.412(10) . ?
C592 C593 1.403(10) . ?
C592 H592 0.9500 . ?
C593 C594 1.369(10) . ?
C593 O593 1.367(9) . ?
C594 C595 1.392(11) . ?
C594 H594 0.9500 . ?
C595 O595 1.365(8) . ?
C595 C596 1.401(10) . ?
O595 C810 1.429(10) . ?
C596 H596 0.9500 . ?
C601 O693 1.389(12) . ?
C601 C602 1.520(13) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C602 C603 1.42(2) . ?
C602 H60C 0.9900 . ?
C602 H60D 0.9900 . ?
C603 C604 1.39(2) . ?
C603 H60E 0.9900 . ?
C603 H60F 0.9900 . ?
C604 C605 1.35(3) . ?
C604 H60G 0.9900 . ?
C604 H60H 0.9900 . ?
C605 C606 1.65(3) . ?
C605 H60I 0.9900 . ?
C605 H60J 0.9900 . ?
C606 C607 1.46(2) . ?
C606 H60K 0.9900 . ?
C606 H60L 0.9900 . ?
C607 C608 1.479(19) . ?
C607 H60M 0.9900 . ?
C607 H60N 0.9900 . ?
C608 C609 1.485(17) . ?
C608 H60O 0.9900 . ?
C608 H60P 0.9900 . ?
C609 C610 1.512(16) . ?
C609 H60Q 0.9900 . ?
C609 H60R 0.9900 . ?
C610 O795 1.399(12) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C691 C696 1.358(12) . ?
C691 C692 1.434(11) . ?
C692 C693 1.416(12) . ?
C692 H692 0.9500 . ?
C693 C694 1.360(13) . ?
C693 O693 1.373(9) . ?
C694 C695 1.381(12) . ?
C694 H694 0.9500 . ?
C695 O695 1.356(12) . ?
C695 C696 1.403(11) . ?
C696 H696 0.9500 . ?
C701 O793 1.407(13) . ?
C701 C702 1.482(17) . ?
C701 H70A 0.9900 . ?
C701 H70B 0.9900 . ?
C702 C703 1.37(3) . ?
C702 H70C 0.9900 . ?
C702 H70D 0.9900 . ?
C703 C704 1.55(3) . ?
C703 H70E 0.9900 . ?
C703 H70F 0.9900 . ?
C704 C705 1.53(2) . ?
C704 H70G 0.9900 . ?
C704 H70H 0.9900 . ?
C705 C706 1.68(3) . ?
C705 H70I 0.9900 . ?
C705 H70J 0.9900 . ?
C706 C707 1.35(2) . ?
C706 H70K 0.9900 . ?
C706 H70L 0.9900 . ?
C707 C708 1.564(10) . ?
C707 H70M 0.9900 . ?
C707 H70N 0.9900 . ?
C708 C709 1.362(18) . ?
C708 H70O 0.9900 . ?
C708 H70P 0.9900 . ?
C709 C710 1.520(18) . ?
C709 H70Q 0.9900 . ?
C709 H70R 0.9900 . ?
C710 O895 1.78(3) . ?
C710 H71A 0.9900 . ?
C710 H71B 0.9900 . ?
C791 C796 1.390(9) . ?
C791 C792 1.381(10) . ?
C792 C793 1.374(11) . ?
C792 H792 0.9500 . ?
C793 O793 1.355(10) . ?
C793 C794 1.410(12) . ?
C794 C795 1.378(11) . ?
C794 H794 0.9500 . ?
C795 C796 1.376(10) . ?
C795 O795 1.396(9) . ?
C796 H796 0.9500 . ?
C801 O893 1.418(9) . ?
C801 C802 1.521(12) . ?
C801 H80A 0.9900 . ?
C801 H80B 0.9900 . ?
C802 C803 1.501(14) . ?
C802 H80C 0.9900 . ?
C802 H80D 0.9900 . ?
C803 C804 1.41(2) . ?
C803 H80E 0.9900 . ?
C803 H80F 0.9900 . ?
C804 C805 1.565(16) . ?
C804 H80G 0.9900 . ?
C804 H80H 0.9900 . ?
C805 C806 1.53(3) . ?
C805 H80I 0.9900 . ?
C805 H80J 0.9900 . ?
C806 C807 1.51(2) . ?
C806 H80K 0.9900 . ?
C806 H80L 0.9900 . ?
C807 C808 1.544(13) . ?
C807 H80M 0.9900 . ?
C807 H80N 0.9900 . ?
C808 C809 1.505(18) . ?
C808 H80O 0.9900 . ?
C808 H80P 0.9900 . ?
C809 C810 1.524(11) . ?
C809 H80Q 0.9900 . ?
C809 H80R 0.9900 . ?
C810 H81A 0.9900 . ?
C810 H81B 0.9900 . ?
C891 C896 1.366(10) . ?
C891 C892 1.416(10) . ?
C892 C893 1.394(9) . ?
C892 H892 0.9500 . ?
C893 O893 1.359(8) . ?
C893 C894 1.377(11) . ?
C894 C895 1.363(12) . ?
C894 H894 0.9500 . ?
C895 O895 1.359(11) . ?
C895 C896 1.403(11) . ?
C896 H896 0.9500 . ?
O1M C1M 1.432(11) . ?
O2M C2M 1.461(12) . ?
O3M C3M 1.452(12) . ?
O4M C4M 1.338(17) . ?
O5M C5M 1.36(2) . ?
O6M C6M 1.39(2) . ?
O7M C7M 1.50(2) . ?
O8M C8M 1.393(13) . ?
O9M C9M 1.470(12) . ?
O10M C10M 1.66(3) . ?
O11M C11M 1.19(3) . ?
O12M C12M 1.42(3) . ?
O13M C13M 1.37(2) . ?
O14M C14M 2.32(4) . ?
O15M C15M 1.444(10) . ?
O16M C16M 1.453(10) . ?
