#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:40:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178437 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/58/4025838.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_4025838
loop_
_publ_author_name
'Lei Wang'
'Yu-Cheng Huang'
'Yang Liu'
'Hoong-Kun Fun'
'Yan Zhang'
'Jian-Hua Xu'
_publ_section_title
;
 Photoinduced [4 + 4], [4 + 2], and [2 + 2] Cycloadditions of o-Quinones
 with Oxazoles: Chemo-, Regio-, and Diastereoselectivity
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7757
_journal_page_last               7768
_journal_paper_doi               10.1021/jo101764f
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         '2(C43 H27 N O5), C3 H6 O'
_chemical_formula_sum            'C89 H60 N2 O11'
_chemical_formula_weight         1333.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.2630(10)
_cell_angle_beta                 95.1530(10)
_cell_angle_gamma                103.8470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7928(4)
_cell_length_b                   18.9560(9)
_cell_length_c                   19.1443(9)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.70
_cell_volume                     3284.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63296
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         19180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+0.5361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                12912
_reflns_number_total             19180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101764f_si_001_2.cif
_cod_data_source_block           mo_hyc1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025838
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
O1A O 0.54146(10) 0.11017(6) 0.15121(6) 0.0208(2) Uani 1 1 d . . .
O2A O 0.77610(10) 0.16659(6) 0.14263(6) 0.0220(2) Uani 1 1 d . . .
O3A O 0.49532(9) 0.21937(6) 0.12773(5) 0.0184(2) Uani 1 1 d . . .
O4A O 0.62513(9) 0.25618(6) 0.24090(5) 0.0196(2) Uani 1 1 d . . .
O5A O 0.88620(9) 0.29019(6) 0.19005(5) 0.0208(2) Uani 1 1 d . . .
N1A N 0.61049(12) 0.08979(7) 0.03655(7) 0.0224(3) Uani 1 1 d . . .
C1A C 0.30907(15) 0.14864(9) -0.03579(9) 0.0241(3) Uani 1 1 d . . .
H1AA H 0.2809 0.1699 0.0082 0.029 Uiso 1 1 calc R . .
C2A C 0.24045(16) 0.15072(10) -0.10171(9) 0.0303(4) Uani 1 1 d . . .
H2AA H 0.1669 0.1740 -0.1016 0.036 Uiso 1 1 calc R . .
C3A C 0.28083(18) 0.11850(10) -0.16730(9) 0.0325(4) Uani 1 1 d . . .
H3AA H 0.2332 0.1192 -0.2113 0.039 Uiso 1 1 calc R . .
C4A C 0.39226(19) 0.08515(10) -0.16770(9) 0.0328(4) Uani 1 1 d . . .
H4AA H 0.4198 0.0638 -0.2119 0.039 Uiso 1 1 calc R . .
C5A C 0.46244(16) 0.08370(9) -0.10240(9) 0.0266(3) Uani 1 1 d . . .
H5AA H 0.5382 0.0620 -0.1027 0.032 Uiso 1 1 calc R . .
C6A C 0.42053(14) 0.11441(8) -0.03606(8) 0.0200(3) Uani 1 1 d . . .
C7A C 0.49547(13) 0.11066(8) 0.03233(8) 0.0190(3) Uani 1 1 d . . .
C8A C 0.45463(13) 0.13775(8) 0.10821(8) 0.0181(3) Uani 1 1 d . . .
C9A C 0.30129(13) 0.10895(8) 0.11660(8) 0.0184(3) Uani 1 1 d . . .
C10A C 0.23446(16) 0.15415(10) 0.16271(10) 0.0294(4) Uani 1 1 d . . .
H10A H 0.2831 0.2042 0.1885 0.035 Uiso 1 1 calc R . .
C11A C 0.09413(17) 0.12438(11) 0.17030(12) 0.0395(5) Uani 1 1 d . . .
H11A H 0.0488 0.1547 0.2011 0.047 Uiso 1 1 calc R . .
C12A C 0.02186(16) 0.05014(10) 0.13246(10) 0.0321(4) Uani 1 1 d . . .
H12A H -0.0718 0.0305 0.1379 0.038 Uiso 1 1 calc R . .
C13A C 0.08828(15) 0.00490(9) 0.08650(9) 0.0259(3) Uani 1 1 d . . .
H13A H 0.0394 -0.0452 0.0610 0.031 Uiso 1 1 calc R . .
C14A C 0.22805(14) 0.03412(9) 0.07839(8) 0.0221(3) Uani 1 1 d . . .
H14A H 0.2728 0.0036 0.0474 0.027 Uiso 1 1 calc R . .
C15A C 0.65860(14) 0.10223(9) 0.11393(8) 0.0224(3) Uani 1 1 d . . .
H15A H 0.6862 0.0575 0.1199 0.027 Uiso 1 1 calc R . .
C16A C 0.76428(13) 0.23941(9) 0.13992(8) 0.0192(3) Uani 1 1 d . . .
C17A C 0.78228(14) 0.25355(9) 0.06669(8) 0.0220(3) Uani 1 1 d . . .
C18A C 0.85113(15) 0.21029(10) 0.01879(9) 0.0278(3) Uani 1 1 d . . .
H18A H 0.8824 0.1719 0.0312 0.033 Uiso 1 1 calc R . .
C19A C 0.87297(17) 0.22453(12) -0.04731(9) 0.0352(4) Uani 1 1 d . . .
H19A H 0.9181 0.1954 -0.0795 0.042 Uiso 1 1 calc R . .
C20A C 0.82761(18) 0.28202(12) -0.06524(9) 0.0375(4) Uani 1 1 d . . .
H20A H 0.8408 0.2910 -0.1099 0.045 Uiso 1 1 calc R . .
C21A C 0.76254(17) 0.32639(11) -0.01701(9) 0.0316(4) Uani 1 1 d . . .
H21A H 0.7339 0.3655 -0.0294 0.038 Uiso 1 1 calc R . .
C22A C 0.73936(14) 0.31325(9) 0.04990(8) 0.0234(3) Uani 1 1 d . . .
C23A C 0.67958(14) 0.36368(9) 0.10476(8) 0.0225(3) Uani 1 1 d . . .
C24A C 0.66813(16) 0.43426(10) 0.09964(10) 0.0296(4) Uani 1 1 d . . .
H24A H 0.6936 0.4496 0.0592 0.035 Uiso 1 1 calc R . .
C25A C 0.61951(18) 0.48168(10) 0.15382(10) 0.0333(4) Uani 1 1 d . . .
H25A H 0.6098 0.5278 0.1488 0.040 Uiso 1 1 calc R . .
C26A C 0.58540(16) 0.46087(10) 0.21515(10) 0.0298(4) Uani 1 1 d . . .
H26A H 0.5558 0.4937 0.2522 0.036 Uiso 1 1 calc R . .
C27A C 0.59516(14) 0.39110(9) 0.22164(9) 0.0243(3) Uani 1 1 d . . .
H27A H 0.5722 0.3771 0.2631 0.029 Uiso 1 1 calc R . .
C28A C 0.63924(13) 0.34215(8) 0.16624(8) 0.0192(3) Uani 1 1 d . . .
C29A C 0.63110(13) 0.26201(9) 0.16864(8) 0.0180(3) Uani 1 1 d . . .
C30A C 0.75367(13) 0.27349(8) 0.28597(8) 0.0174(3) Uani 1 1 d . . .
C31A C 0.74522(13) 0.27179(8) 0.35939(8) 0.0167(3) Uani 1 1 d . . .
C32A C 0.61247(14) 0.25776(8) 0.38413(8) 0.0199(3) Uani 1 1 d . . .
H32A H 0.5290 0.2493 0.3521 0.024 Uiso 1 1 calc R . .
C33A C 0.60585(15) 0.25653(9) 0.45488(8) 0.0237(3) Uani 1 1 d . . .
H33A H 0.5181 0.2472 0.4708 0.028 Uiso 1 1 calc R . .
C34A C 0.73125(16) 0.26938(9) 0.50352(9) 0.0258(3) Uani 1 1 d . . .
H34A H 0.7264 0.2684 0.5516 0.031 Uiso 1 1 calc R . .
C35A C 0.86158(15) 0.28348(9) 0.48034(8) 0.0228(3) Uani 1 1 d . . .
H35A H 0.9439 0.2922 0.5133 0.027 Uiso 1 1 calc R . .
C36A C 0.87311(13) 0.28494(8) 0.40816(8) 0.0181(3) Uani 1 1 d . . .
C37A C 1.00917(13) 0.30034(8) 0.38188(8) 0.0180(3) Uani 1 1 d . . .
C38A C 1.14074(15) 0.31285(9) 0.42686(9) 0.0245(3) Uani 1 1 d . . .
H38A H 1.1416 0.3109 0.4749 0.029 Uiso 1 1 calc R . .
C39A C 1.26722(15) 0.32783(10) 0.40047(9) 0.0293(4) Uani 1 1 d . . .
H39A H 1.3526 0.3359 0.4308 0.035 Uiso 1 1 calc R . .
C40A C 1.26882(15) 0.33104(9) 0.32886(9) 0.0268(3) Uani 1 1 d . . .
H40A H 1.3552 0.3416 0.3119 0.032 Uiso 1 1 calc R . .
C41A C 1.14342(14) 0.31863(9) 0.28289(8) 0.0219(3) Uani 1 1 d . . .
H41A H 1.1450 0.3203 0.2349 0.026 Uiso 1 1 calc R . .
C42A C 1.01227(13) 0.30328(8) 0.30903(8) 0.0176(3) Uani 1 1 d . . .
C43A C 0.87995(13) 0.28902(8) 0.26184(8) 0.0180(3) Uani 1 1 d . . .
O1B O 1.08107(10) 0.85852(6) 0.40836(5) 0.0198(2) Uani 1 1 d . . .
O2B O 0.87781(10) 0.78060(6) 0.43381(5) 0.0199(2) Uani 1 1 d . . .
O3B O 0.93674(10) 0.83155(6) 0.29422(5) 0.0184(2) Uani 1 1 d . . .
O4B O 0.73468(9) 0.67398(6) 0.35477(6) 0.0202(2) Uani 1 1 d . . .
O5B O 0.98988(10) 0.72247(6) 0.30243(6) 0.0205(2) Uani 1 1 d . . .
N1B N 0.90890(12) 0.91231(7) 0.45645(7) 0.0210(3) Uani 1 1 d . . .
C1B C 0.90642(16) 1.02130(9) 0.32311(9) 0.0268(3) Uani 1 1 d . . .
H1BA H 0.9801 1.0100 0.2988 0.032 Uiso 1 1 calc R . .
C2B C 0.83722(17) 1.07176(10) 0.30542(10) 0.0331(4) Uani 1 1 d . . .
H2BA H 0.8654 1.0946 0.2697 0.040 Uiso 1 1 calc R . .
C3B C 0.72670(17) 1.08823(10) 0.34072(11) 0.0342(4) Uani 1 1 d . . .
H3BA H 0.6796 1.1214 0.3282 0.041 Uiso 1 1 calc R . .
C4B C 0.68628(17) 1.05549(10) 0.39448(10) 0.0343(4) Uani 1 1 d . . .
H4BA H 0.6122 1.0669 0.4184 0.041 Uiso 1 1 calc R . .
C5B C 0.75487(16) 1.00576(10) 0.41316(9) 0.0286(3) Uani 1 1 d . . .
H5BA H 0.7273 0.9842 0.4499 0.034 Uiso 1 1 calc R . .
C6B C 0.86556(14) 0.98757(8) 0.37723(8) 0.0205(3) Uani 1 1 d . . .
C7B C 0.93279(13) 0.93333(8) 0.39944(8) 0.0184(3) Uani 1 1 d . . .
C8B C 1.02763(13) 0.88953(8) 0.35639(8) 0.0177(3) Uani 1 1 d . . .
C9B C 1.14663(14) 0.93637(9) 0.32878(8) 0.0199(3) Uani 1 1 d . . .
C10B C 1.16997(15) 0.91323(10) 0.25722(9) 0.0267(3) Uani 1 1 d . . .
H10B H 1.1172 0.8662 0.2259 0.032 Uiso 1 1 calc R . .
C11B C 1.27298(16) 0.96086(12) 0.23234(10) 0.0366(4) Uani 1 1 d . . .
H11B H 1.2896 0.9451 0.1844 0.044 Uiso 1 1 calc R . .
C12B C 1.35018(17) 1.03073(12) 0.27785(11) 0.0418(5) Uani 1 1 d . . .
H12B H 1.4172 1.0627 0.2604 0.050 Uiso 1 1 calc R . .
C13B C 1.32814(17) 1.05347(11) 0.34948(11) 0.0366(4) Uani 1 1 d . . .
H13B H 1.3815 1.1005 0.3806 0.044 Uiso 1 1 calc R . .
C14B C 1.22654(15) 1.00633(9) 0.37542(9) 0.0268(3) Uani 1 1 d . . .
H14B H 1.2122 1.0217 0.4239 0.032 Uiso 1 1 calc R . .
C15B C 0.97849(14) 0.85284(9) 0.45602(8) 0.0203(3) Uani 1 1 d . . .
H15B H 1.0278 0.8617 0.5057 0.024 Uiso 1 1 calc R . .
C16B C 0.79181(13) 0.75233(8) 0.36271(8) 0.0179(3) Uani 1 1 d . . .
C17B C 0.66310(13) 0.78266(8) 0.35606(8) 0.0196(3) Uani 1 1 d . . .
C18B C 0.61267(15) 0.81661(9) 0.41814(9) 0.0236(3) Uani 1 1 d . . .
H18B H 0.6591 0.8218 0.4645 0.028 Uiso 1 1 calc R . .
C19B C 0.49263(16) 0.84291(10) 0.41104(10) 0.0295(4) Uani 1 1 d . . .
H19B H 0.4585 0.8655 0.4526 0.035 Uiso 1 1 calc R . .
C20B C 0.42443(16) 0.83524(10) 0.34194(10) 0.0327(4) Uani 1 1 d . . .
H20B H 0.3460 0.8542 0.3371 0.039 Uiso 1 1 calc R . .
C21B C 0.47173(15) 0.79971(10) 0.28023(10) 0.0290(4) Uani 1 1 d . . .
H21B H 0.4245 0.7948 0.2341 0.035 Uiso 1 1 calc R . .
C22B C 0.59006(14) 0.77074(9) 0.28571(8) 0.0219(3) Uani 1 1 d . . .
C23B C 0.63690(15) 0.72771(9) 0.22051(9) 0.0239(3) Uani 1 1 d . . .
C24B C 0.54785(17) 0.69370(10) 0.15244(9) 0.0335(4) Uani 1 1 d . . .
H24B H 0.4543 0.6969 0.1478 0.040 Uiso 1 1 calc R . .
C25B C 0.59619(19) 0.65557(11) 0.09219(10) 0.0383(4) Uani 1 1 d . . .
H25B H 0.5357 0.6343 0.0473 0.046 Uiso 1 1 calc R . .
C26B C 0.7337(2) 0.64873(10) 0.09803(10) 0.0356(4) Uani 1 1 d . . .
H26B H 0.7660 0.6229 0.0573 0.043 Uiso 1 1 calc R . .
C27B C 0.82381(17) 0.68083(9) 0.16558(9) 0.0270(3) Uani 1 1 d . . .
H27B H 0.9165 0.6764 0.1699 0.032 Uiso 1 1 calc R . .
C28B C 0.77591(14) 0.71915(8) 0.22593(8) 0.0206(3) Uani 1 1 d . . .
C29B C 0.87673(13) 0.75754(8) 0.29847(8) 0.0176(3) Uani 1 1 d . . .
C30B C 0.95988(14) 0.65850(8) 0.32566(8) 0.0184(3) Uani 1 1 d . . .
C31B C 1.06801(14) 0.61879(8) 0.32476(8) 0.0202(3) Uani 1 1 d . . .
C32B C 1.19512(15) 0.64340(9) 0.29796(9) 0.0253(3) Uani 1 1 d . . .
H32B H 1.2080 0.6846 0.2792 0.030 Uiso 1 1 calc R . .
C33B C 1.30009(16) 0.60645(10) 0.29957(10) 0.0331(4) Uani 1 1 d . . .
H33B H 1.3843 0.6231 0.2825 0.040 Uiso 1 1 calc R . .
C34B C 1.27967(17) 0.54387(10) 0.32701(11) 0.0348(4) Uani 1 1 d . . .
H34B H 1.3503 0.5187 0.3275 0.042 Uiso 1 1 calc R . .
C35B C 1.15644(16) 0.51917(10) 0.35318(10) 0.0292(4) Uani 1 1 d . . .
H35B H 1.1450 0.4775 0.3713 0.035 Uiso 1 1 calc R . .
C36B C 1.04694(14) 0.55589(9) 0.35312(8) 0.0222(3) Uani 1 1 d . . .
C37B C 0.91664(14) 0.53201(8) 0.38219(8) 0.0208(3) Uani 1 1 d . . .
C38B C 0.89214(16) 0.47315(9) 0.41510(9) 0.0265(3) Uani 1 1 d . . .
H38B H 0.9606 0.4470 0.4179 0.032 Uiso 1 1 calc R . .
C39B C 0.76877(17) 0.45317(9) 0.44332(9) 0.0283(3) Uani 1 1 d . . .
H39B H 0.7555 0.4144 0.4654 0.034 Uiso 1 1 calc R . .
C40B C 0.66380(17) 0.49102(9) 0.43880(9) 0.0268(3) Uani 1 1 d . . .
H40B H 0.5797 0.4765 0.4568 0.032 Uiso 1 1 calc R . .
C41B C 0.68417(15) 0.54977(9) 0.40783(8) 0.0221(3) Uani 1 1 d . . .
H41B H 0.6144 0.5752 0.4054 0.027 Uiso 1 1 calc R . .
C42B C 0.81126(14) 0.57135(8) 0.37981(8) 0.0190(3) Uani 1 1 d . . .
C43B C 0.83781(13) 0.63486(8) 0.35134(8) 0.0185(3) Uani 1 1 d . . .
O6 O 0.2479(2) 0.50320(13) 0.05636(12) 0.0913(7) Uani 1 1 d . . .
C44 C 0.1679(3) 0.47497(16) 0.09181(13) 0.0622(7) Uani 1 1 d . . .
C45 C 0.0482(3) 0.5060(2) 0.11612(19) 0.1148(16) Uani 1 1 d . . .
H45A H 0.0782 0.5605 0.1290 0.172 Uiso 1 1 calc R . .
H45B H 0.0211 0.4908 0.1580 0.172 Uiso 1 1 calc R . .
H45C H -0.0317 0.4868 0.0770 0.172 Uiso 1 1 calc R . .
C46 C 0.1884(4) 0.40725(19) 0.11175(17) 0.1015(13) Uani 1 1 d . . .
H46A H 0.2650 0.3920 0.0897 0.152 Uiso 1 1 calc R . .
H46B H 0.1024 0.3664 0.0943 0.152 Uiso 1 1 calc R . .
H46C H 0.2112 0.4196 0.1641 0.152 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8A O1A C15A 105.77(10) . . ?
C15A O2A C16A 120.05(10) . . ?
C29A O3A C8A 120.53(10) . . ?
C30A O4A C29A 116.58(10) . . ?
C43A O5A C16A 112.63(10) . . ?
C7A N1A C15A 106.65(12) . . ?
C2A C1A C6A 119.61(15) . . ?
C2A C1A H1AA 120.2 . . ?
C6A C1A H1AA 120.2 . . ?
C3A C2A C1A 120.42(15) . . ?
C3A C2A H2AA 119.8 . . ?
C1A C2A H2AA 119.8 . . ?
C2A C3A C4A 120.10(15) . . ?
C2A C3A H3AA 119.9 . . ?
C4A C3A H3AA 119.9 . . ?
C5A C4A C3A 119.92(16) . . ?
C5A C4A H4AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C4A C5A C6A 120.50(15) . . ?
C4A C5A H5AA 119.8 . . ?
C6A C5A H5AA 119.8 . . ?
C5A C6A C1A 119.42(14) . . ?
C5A C6A C7A 119.21(13) . . ?
C1A C6A C7A 121.37(14) . . ?
N1A C7A C6A 123.81(13) . . ?
N1A C7A C8A 111.40(12) . . ?
C6A C7A C8A 124.57(12) . . ?
O1A C8A O3A 112.32(10) . . ?
O1A C8A C9A 109.13(11) . . ?
O3A C8A C9A 110.02(11) . . ?
O1A C8A C7A 101.75(11) . . ?
O3A C8A C7A 105.73(11) . . ?
C9A C8A C7A 117.72(11) . . ?
C10A C9A C14A 119.86(13) . . ?
C10A C9A C8A 121.73(13) . . ?
C14A C9A C8A 118.37(13) . . ?
C9A C10A C11A 119.68(15) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C12A C11A C10A 120.34(16) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A C12A C13A 120.11(14) . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A H12A 119.9 . . ?
C12A C13A C14A 119.99(15) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C9A 120.02(14) . . ?
C13A C14A H14A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
O2A C15A O1A 111.08(12) . . ?
O2A C15A N1A 111.71(12) . . ?
O1A C15A N1A 107.46(10) . . ?
O2A C15A H15A 108.8 . . ?
O1A C15A H15A 108.8 . . ?
N1A C15A H15A 108.8 . . ?
O5A C16A O2A 102.87(10) . . ?
O5A C16A C17A 105.38(11) . . ?
O2A C16A C17A 113.81(12) . . ?
O5A C16A C29A 106.46(11) . . ?
O2A C16A C29A 115.48(11) . . ?
C17A C16A C29A 111.62(11) . . ?
C18A C17A C22A 120.58(14) . . ?
C18A C17A C16A 119.44(14) . . ?
C22A C17A C16A 119.81(13) . . ?
C19A C18A C17A 120.03(16) . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C20A C19A C18A 119.78(16) . . ?
C20A C19A H19A 120.1 . . ?
C18A C19A H19A 120.1 . . ?
C19A C20A C21A 120.38(16) . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A H20A 119.8 . . ?
C20A C21A C22A 120.96(17) . . ?
C20A C21A H21A 119.5 . . ?
C22A C21A H21A 119.5 . . ?
C21A C22A C17A 118.22(15) . . ?
C21A C22A C23A 121.77(15) . . ?
C17A C22A C23A 119.88(13) . . ?
C24A C23A C28A 117.95(14) . . ?
C24A C23A C22A 122.48(14) . . ?
C28A C23A C22A 119.49(14) . . ?
C25A C24A C23A 120.99(16) . . ?
C25A C24A H24A 119.5 . . ?
C23A C24A H24A 119.5 . . ?
C26A C25A C24A 120.28(16) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C27A 120.01(16) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A C28A 119.94(15) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C23A 120.74(14) . . ?
C27A C28A C29A 119.73(13) . . ?
C23A C28A C29A 119.30(13) . . ?
O3A C29A O4A 105.29(10) . . ?
O3A C29A C28A 103.38(10) . . ?
O4A C29A C28A 111.16(12) . . ?
O3A C29A C16A 117.39(11) . . ?
O4A C29A C16A 110.64(10) . . ?
C28A C29A C16A 108.74(11) . . ?
C43A C30A O4A 122.42(13) . . ?
C43A C30A C31A 121.92(12) . . ?
O4A C30A C31A 115.63(11) . . ?
C32A C31A C36A 120.02(13) . . ?
C32A C31A C30A 121.02(12) . . ?
C36A C31A C30A 118.96(12) . . ?
C33A C32A C31A 120.44(13) . . ?
C33A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
C32A C33A C34A 120.08(13) . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.19(14) . . ?
C35A C34A H34A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C34A C35A C36A 121.57(13) . . ?
C34A C35A H35A 119.2 . . ?
C36A C35A H35A 119.2 . . ?
C35A C36A C31A 117.70(12) . . ?
C35A C36A C37A 123.11(12) . . ?
C31A C36A C37A 119.19(13) . . ?
C42A C37A C38A 117.83(13) . . ?
C42A C37A C36A 119.73(11) . . ?
C38A C37A C36A 122.44(13) . . ?
C39A C38A C37A 120.91(14) . . ?
C39A C38A H38A 119.5 . . ?
C37A C38A H38A 119.5 . . ?
C38A C39A C40A 120.67(13) . . ?
C38A C39A H39A 119.7 . . ?
C40A C39A H39A 119.7 . . ?
C41A C40A C39A 120.49(14) . . ?
C41A C40A H40A 119.8 . . ?
C39A C40A H40A 119.8 . . ?
C40A C41A C42A 119.71(14) . . ?
C40A C41A H41A 120.1 . . ?
C42A C41A H41A 120.1 . . ?
C37A C42A C41A 120.38(12) . . ?
C37A C42A C43A 118.85(12) . . ?
C41A C42A C43A 120.76(13) . . ?
C30A C43A O5A 121.16(11) . . ?
C30A C43A C42A 121.33(13) . . ?
O5A C43A C42A 117.50(11) . . ?
C8B O1B C15B 105.53(10) . . ?
C15B O2B C16B 120.88(11) . . ?
C29B O3B C8B 120.87(10) . . ?
C43B O4B C16B 112.80(10) . . ?
C30B O5B C29B 115.61(10) . . ?
C7B N1B C15B 106.90(12) . . ?
C2B C1B C6B 120.09(15) . . ?
C2B C1B H1BA 120.0 . . ?
C6B C1B H1BA 120.0 . . ?
C3B C2B C1B 120.29(17) . . ?
C3B C2B H2BA 119.9 . . ?
C1B C2B H2BA 119.9 . . ?
C4B C3B C2B 119.97(15) . . ?
C4B C3B H3BA 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C3B C4B C5B 120.43(16) . . ?
C3B C4B H4BA 119.8 . . ?
C5B C4B H4BA 119.8 . . ?
C4B C5B C6B 120.37(16) . . ?
C4B C5B H5BA 119.8 . . ?
C6B C5B H5BA 119.8 . . ?
C1B C6B C5B 118.85(14) . . ?
C1B C6B C7B 123.76(13) . . ?
C5B C6B C7B 117.39(14) . . ?
N1B C7B C6B 122.35(13) . . ?
N1B C7B C8B 110.80(12) . . ?
C6B C7B C8B 126.65(13) . . ?
O1B C8B O3B 111.87(11) . . ?
O1B C8B C9B 111.52(10) . . ?
O3B C8B C9B 108.23(11) . . ?
O1B C8B C7B 101.59(11) . . ?
O3B C8B C7B 107.56(10) . . ?
C9B C8B C7B 115.99(12) . . ?
C10B C9B C14B 119.96(14) . . ?
C10B C9B C8B 121.38(14) . . ?
C14B C9B C8B 118.50(13) . . ?
C9B C10B C11B 119.55(16) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C12B C11B C10B 120.66(17) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C11B C12B C13B 119.82(16) . . ?
C11B C12B H12B 120.1 . . ?
C13B C12B H12B 120.1 . . ?
C12B C13B C14B 120.27(17) . . ?
C12B C13B H13B 119.9 . . ?
C14B C13B H13B 119.9 . . ?
C9B C14B C13B 119.72(16) . . ?
C9B C14B H14B 120.1 . . ?
C13B C14B H14B 120.1 . . ?
O2B C15B O1B 112.06(11) . . ?
O2B C15B N1B 110.83(10) . . ?
O1B C15B N1B 107.25(12) . . ?
O2B C15B H15B 108.9 . . ?
O1B C15B H15B 108.9 . . ?
N1B C15B H15B 108.9 . . ?
O4B C16B O2B 103.40(10) . . ?
O4B C16B C17B 104.87(10) . . ?
O2B C16B C17B 114.73(12) . . ?
O4B C16B C29B 106.96(11) . . ?
O2B C16B C29B 114.37(10) . . ?
C17B C16B C29B 111.39(11) . . ?
C18B C17B C22B 120.72(13) . . ?
C18B C17B C16B 120.74(13) . . ?
C22B C17B C16B 118.39(13) . . ?
C17B C18B C19B 120.03(15) . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C20B C19B C18B 119.65(16) . . ?
C20B C19B H19B 120.2 . . ?
C18B C19B H19B 120.2 . . ?
C21B C20B C19B 120.47(14) . . ?
C21B C20B H20B 119.8 . . ?
C19B C20B H20B 119.8 . . ?
C20B C21B C22B 121.09(15) . . ?
C20B C21B H21B 119.5 . . ?
C22B C21B H21B 119.5 . . ?
C17B C22B C21B 117.85(15) . . ?
C17B C22B C23B 119.97(13) . . ?
C21B C22B C23B 122.17(14) . . ?
C24B C23B C28B 117.59(15) . . ?
C24B C23B C22B 122.74(14) . . ?
C28B C23B C22B 119.67(13) . . ?
C25B C24B C23B 121.22(16) . . ?
C25B C24B H24B 119.4 . . ?
C23B C24B H24B 119.4 . . ?
C24B C25B C26B 120.51(16) . . ?
C24B C25B H25B 119.7 . . ?
C26B C25B H25B 119.7 . . ?
C25B C26B C27B 119.42(17) . . ?
C25B C26B H26B 120.3 . . ?
C27B C26B H26B 120.3 . . ?
C28B C27B C26B 120.22(15) . . ?
C28B C27B H27B 119.9 . . ?
C26B C27B H27B 119.9 . . ?
C27B C28B C23B 120.99(14) . . ?
C27B C28B C29B 120.04(13) . . ?
C23B C28B C29B 118.84(13) . . ?
O3B C29B O5B 107.44(10) . . ?
O3B C29B C28B 103.23(11) . . ?
O5B C29B C28B 110.58(12) . . ?
O3B C29B C16B 115.95(12) . . ?
O5B C29B C16B 110.22(11) . . ?
C28B C29B C16B 109.20(11) . . ?
C43B C30B O5B 122.63(12) . . ?
C43B C30B C31B 120.61(13) . . ?
O5B C30B C31B 116.71(12) . . ?
C32B C31B C36B 120.42(13) . . ?
C32B C31B C30B 120.59(14) . . ?
C36B C31B C30B 118.96(13) . . ?
C33B C32B C31B 120.12(15) . . ?
C33B C32B H32B 119.9 . . ?
C31B C32B H32B 119.9 . . ?
C32B C33B C34B 119.82(15) . . ?
C32B C33B H33B 120.1 . . ?
C34B C33B H33B 120.1 . . ?
C35B C34B C33B 120.73(15) . . ?
C35B C34B H34B 119.6 . . ?
C33B C34B H34B 119.6 . . ?
C34B C35B C36B 121.20(15) . . ?
C34B C35B H35B 119.4 . . ?
C36B C35B H35B 119.4 . . ?
C35B C36B C31B 117.70(13) . . ?
C35B C36B C37B 122.32(14) . . ?
C31B C36B C37B 119.97(13) . . ?
C38B C37B C42B 117.80(13) . . ?
C38B C37B C36B 123.12(13) . . ?
C42B C37B C36B 119.04(13) . . ?
C39B C38B C37B 121.47(14) . . ?
C39B C38B H38B 119.3 . . ?
C37B C38B H38B 119.3 . . ?
C38B C39B C40B 120.18(15) . . ?
C38B C39B H39B 119.9 . . ?
C40B C39B H39B 119.9 . . ?
C41B C40B C39B 120.30(14) . . ?
C41B C40B H40B 119.9 . . ?
C39B C40B H40B 119.9 . . ?
C40B C41B C42B 119.85(14) . . ?
C40B C41B H41B 120.1 . . ?
C42B C41B H41B 120.1 . . ?
C41B C42B C37B 120.37(13) . . ?
C41B C42B C43B 120.62(13) . . ?
C37B C42B C43B 118.97(13) . . ?
C30B C43B O4B 121.27(13) . . ?
C30B C43B C42B 122.40(13) . . ?
O4B C43B C42B 116.24(12) . . ?
O6 C44 C46 119.2(3) . . ?
O6 C44 C45 121.8(3) . . ?
C46 C44 C45 119.0(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 C8A 1.4099(16) . ?
O1A C15A 1.4216(16) . ?
O2A C15A 1.4057(17) . ?
O2A C16A 1.4264(18) . ?
O3A C29A 1.4142(15) . ?
O3A C8A 1.4372(17) . ?
O4A C30A 1.3765(14) . ?
O4A C29A 1.4218(17) . ?
O5A C43A 1.3870(17) . ?
O5A C16A 1.4251(16) . ?
N1A C7A 1.2828(17) . ?
N1A C15A 1.4524(19) . ?
C1A C2A 1.390(2) . ?
C1A C6A 1.397(2) . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.381(3) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.385(2) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.382(2) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.392(2) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.470(2) . ?
C7A C8A 1.531(2) . ?
C8A C9A 1.5086(18) . ?
C9A C10A 1.384(2) . ?
C9A C14A 1.391(2) . ?
C10A C11A 1.391(2) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.379(2) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.380(2) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.387(2) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9800 . ?
C16A C17A 1.512(2) . ?
C16A C29A 1.5682(18) . ?
C17A C18A 1.396(2) . ?
C17A C22A 1.398(2) . ?
C18A C19A 1.386(2) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.380(3) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.385(2) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.396(2) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.486(2) . ?
C23A C24A 1.397(2) . ?
C23A C28A 1.402(2) . ?
C24A C25A 1.383(2) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.377(2) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.385(2) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.389(2) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.515(2) . ?
C30A C43A 1.3525(18) . ?
C30A C31A 1.424(2) . ?
C31A C32A 1.4129(18) . ?
C31A C36A 1.4215(17) . ?
C32A C33A 1.368(2) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.402(2) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.378(2) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.403(2) . ?
C35A H35A 0.9300 . ?
C36A C37A 1.4579(19) . ?
C37A C42A 1.413(2) . ?
C37A C38A 1.4160(18) . ?
C38A C39A 1.375(2) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.389(2) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.3771(19) . ?
C40A H40A 0.9300 . ?
C41A C42A 1.4135(19) . ?
C41A H41A 0.9300 . ?
C42A C43A 1.4359(17) . ?
O1B C8B 1.4038(16) . ?
O1B C15B 1.4206(17) . ?
O2B C15B 1.4143(17) . ?
O2B C16B 1.4293(16) . ?
O3B C29B 1.4121(17) . ?
O3B C8B 1.4387(16) . ?
O4B C43B 1.3853(16) . ?
O4B C16B 1.4177(17) . ?
O5B C30B 1.3753(17) . ?
O5B C29B 1.4282(16) . ?
N1B C7B 1.2788(19) . ?
N1B C15B 1.4489(19) . ?
C1B C2B 1.389(2) . ?
C1B C6B 1.394(2) . ?
C1B H1BA 0.9300 . ?
C2B C3B 1.381(2) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.376(3) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.380(2) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.398(2) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.475(2) . ?
C7B C8B 1.542(2) . ?
C8B C9B 1.5126(19) . ?
C9B C10B 1.382(2) . ?
C9B C14B 1.387(2) . ?
C10B C11B 1.391(2) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.371(3) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.378(3) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.390(2) . ?
C13B H13B 0.9300 . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9800 . ?
C16B C17B 1.5140(18) . ?
C16B C29B 1.556(2) . ?
C17B C18B 1.388(2) . ?
C17B C22B 1.402(2) . ?
C18B C19B 1.392(2) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.382(2) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.376(3) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.403(2) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.476(2) . ?
C23B C24B 1.400(2) . ?
C23B C28B 1.407(2) . ?
C24B C25B 1.378(3) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.381(3) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.394(2) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.379(2) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.5200(19) . ?
C30B C43B 1.3553(19) . ?
C30B C31B 1.4374(19) . ?
C31B C32B 1.412(2) . ?
C31B C36B 1.415(2) . ?
C32B C33B 1.378(2) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.399(3) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.374(2) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.411(2) . ?
C35B H35B 0.9300 . ?
C36B C37B 1.458(2) . ?
C37B C38B 1.403(2) . ?
C37B C42B 1.4145(19) . ?
C38B C39B 1.379(2) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.396(2) . ?
C39B H39B 0.9300 . ?
C40B C41B 1.376(2) . ?
C40B H40B 0.9300 . ?
C41B C42B 1.4128(19) . ?
C41B H41B 0.9300 . ?
C42B C43B 1.427(2) . ?
O6 C44 1.203(3) . ?
C44 C46 1.484(4) . ?
C44 C45 1.490(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 0.7(2) . . . . ?
C1A C2A C3A C4A -1.3(3) . . . . ?
C2A C3A C4A C5A 0.4(3) . . . . ?
C3A C4A C5A C6A 1.1(3) . . . . ?
C4A C5A C6A C1A -1.7(2) . . . . ?
C4A C5A C6A C7A 178.81(14) . . . . ?
C2A C1A C6A C5A 0.8(2) . . . . ?
C2A C1A C6A C7A -179.71(14) . . . . ?
C15A N1A C7A C6A 173.58(13) . . . . ?
C15A N1A C7A C8A -1.27(16) . . . . ?
C5A C6A C7A N1A 9.7(2) . . . . ?
C1A C6A C7A N1A -169.79(14) . . . . ?
C5A C6A C7A C8A -176.13(13) . . . . ?
C1A C6A C7A C8A 4.4(2) . . . . ?
C15A O1A C8A O3A -88.40(13) . . . . ?
C15A O1A C8A C9A 149.33(12) . . . . ?
C15A O1A C8A C7A 24.22(13) . . . . ?
C29A O3A C8A O1A 17.69(17) . . . . ?
C29A O3A C8A C9A 139.46(12) . . . . ?
C29A O3A C8A C7A -92.45(13) . . . . ?
N1A C7A C8A O1A -14.74(15) . . . . ?
C6A C7A C8A O1A 170.46(13) . . . . ?
N1A C7A C8A O3A 102.75(13) . . . . ?
C6A C7A C8A O3A -72.05(16) . . . . ?
N1A C7A C8A C9A -133.91(13) . . . . ?
C6A C7A C8A C9A 51.29(19) . . . . ?
O1A C8A C9A C10A 100.33(16) . . . . ?
O3A C8A C9A C10A -23.32(19) . . . . ?
C7A C8A C9A C10A -144.47(15) . . . . ?
O1A C8A C9A C14A -77.61(16) . . . . ?
O3A C8A C9A C14A 158.74(12) . . . . ?
C7A C8A C9A C14A 37.59(19) . . . . ?
C14A C9A C10A C11A -0.2(2) . . . . ?
C8A C9A C10A C11A -178.12(16) . . . . ?
C9A C10A C11A C12A 0.3(3) . . . . ?
C10A C11A C12A C13A -0.2(3) . . . . ?
C11A C12A C13A C14A 0.1(3) . . . . ?
C12A C13A C14A C9A 0.0(2) . . . . ?
C10A C9A C14A C13A 0.0(2) . . . . ?
C8A C9A C14A C13A 178.00(13) . . . . ?
C16A O2A C15A O1A -60.90(16) . . . . ?
C16A O2A C15A N1A 59.07(16) . . . . ?
C8A O1A C15A O2A 95.77(13) . . . . ?
C8A O1A C15A N1A -26.70(15) . . . . ?
C7A N1A C15A O2A -104.95(13) . . . . ?
C7A N1A C15A O1A 17.13(16) . . . . ?
C43A O5A C16A O2A -65.77(13) . . . . ?
C43A O5A C16A C17A 174.74(11) . . . . ?
C43A O5A C16A C29A 56.07(14) . . . . ?
C15A O2A C16A O5A 165.01(11) . . . . ?
C15A O2A C16A C17A -81.53(15) . . . . ?
C15A O2A C16A C29A 49.49(17) . . . . ?
O5A C16A C17A C18A 91.60(15) . . . . ?
O2A C16A C17A C18A -20.36(17) . . . . ?
C29A C16A C17A C18A -153.25(13) . . . . ?
O5A C16A C17A C22A -83.75(14) . . . . ?
O2A C16A C17A C22A 164.29(12) . . . . ?
C29A C16A C17A C22A 31.40(18) . . . . ?
C22A C17A C18A C19A -2.3(2) . . . . ?
C16A C17A C18A C19A -177.63(14) . . . . ?
C17A C18A C19A C20A 0.6(2) . . . . ?
C18A C19A C20A C21A 1.1(3) . . . . ?
C19A C20A C21A C22A -1.1(3) . . . . ?
C20A C21A C22A C17A -0.6(2) . . . . ?
C20A C21A C22A C23A 175.40(15) . . . . ?
C18A C17A C22A C21A 2.3(2) . . . . ?
C16A C17A C22A C21A 177.61(13) . . . . ?
C18A C17A C22A C23A -173.79(13) . . . . ?
C16A C17A C22A C23A 1.5(2) . . . . ?
C21A C22A C23A C24A -12.4(2) . . . . ?
C17A C22A C23A C24A 163.60(14) . . . . ?
C21A C22A C23A C28A 170.89(14) . . . . ?
C17A C22A C23A C28A -13.1(2) . . . . ?
C28A C23A C24A C25A 0.5(2) . . . . ?
C22A C23A C24A C25A -176.30(14) . . . . ?
C23A C24A C25A C26A 1.9(2) . . . . ?
C24A C25A C26A C27A -2.2(2) . . . . ?
C25A C26A C27A C28A -0.1(2) . . . . ?
C26A C27A C28A C23A 2.5(2) . . . . ?
C26A C27A C28A C29A -171.90(13) . . . . ?
C24A C23A C28A C27A -2.7(2) . . . . ?
C22A C23A C28A C27A 174.18(12) . . . . ?
C24A C23A C28A C29A 171.74(12) . . . . ?
C22A C23A C28A C29A -11.38(18) . . . . ?
C8A O3A C29A O4A -72.19(14) . . . . ?
C8A O3A C29A C28A 171.08(11) . . . . ?
C8A O3A C29A C16A 51.39(17) . . . . ?
C30A O4A C29A O3A 161.68(11) . . . . ?
C30A O4A C29A C28A -87.03(13) . . . . ?
C30A O4A C29A C16A 33.90(16) . . . . ?
C27A C28A C29A O3A 91.95(14) . . . . ?
C23A C28A C29A O3A -82.54(14) . . . . ?
C27A C28A C29A O4A -20.55(16) . . . . ?
C23A C28A C29A O4A 164.96(11) . . . . ?
C27A C28A C29A C16A -142.59(12) . . . . ?
C23A C28A C29A C16A 42.92(15) . . . . ?
O5A C16A C29A O3A -179.96(11) . . . . ?
O2A C16A C29A O3A -66.51(16) . . . . ?
C17A C16A C29A O3A 65.55(16) . . . . ?
O5A C16A C29A O4A -59.13(15) . . . . ?
O2A C16A C29A O4A 54.32(15) . . . . ?
C17A C16A C29A O4A -173.62(11) . . . . ?
O5A C16A C29A C28A 63.23(14) . . . . ?
O2A C16A C29A C28A 176.68(11) . . . . ?
C17A C16A C29A C28A -51.27(15) . . . . ?
C29A O4A C30A C43A -5.5(2) . . . . ?
C29A O4A C30A C31A 176.31(12) . . . . ?
C43A C30A C31A C32A 178.02(14) . . . . ?
O4A C30A C31A C32A -3.8(2) . . . . ?
C43A C30A C31A C36A -1.6(2) . . . . ?
O4A C30A C31A C36A 176.60(12) . . . . ?
C36A C31A C32A C33A -0.2(2) . . . . ?
C30A C31A C32A C33A -179.78(14) . . . . ?
C31A C32A C33A C34A 0.1(2) . . . . ?
C32A C33A C34A C35A 0.2(2) . . . . ?
C33A C34A C35A C36A -0.4(2) . . . . ?
C34A C35A C36A C31A 0.4(2) . . . . ?
C34A C35A C36A C37A 179.42(15) . . . . ?
C32A C31A C36A C35A -0.1(2) . . . . ?
C30A C31A C36A C35A 179.53(13) . . . . ?
C32A C31A C36A C37A -179.16(13) . . . . ?
C30A C31A C36A C37A 0.5(2) . . . . ?
C35A C36A C37A C42A -177.93(14) . . . . ?
C31A C36A C37A C42A 1.1(2) . . . . ?
C35A C36A C37A C38A 1.9(2) . . . . ?
C31A C36A C37A C38A -179.03(14) . . . . ?
C42A C37A C38A C39A 0.4(2) . . . . ?
C36A C37A C38A C39A -179.48(15) . . . . ?
C37A C38A C39A C40A 0.0(3) . . . . ?
C38A C39A C40A C41A -0.5(3) . . . . ?
C39A C40A C41A C42A 0.6(2) . . . . ?
C38A C37A C42A C41A -0.3(2) . . . . ?
C36A C37A C42A C41A 179.60(13) . . . . ?
C38A C37A C42A C43A 178.56(14) . . . . ?
C36A C37A C42A C43A -1.6(2) . . . . ?
C40A C41A C42A C37A -0.2(2) . . . . ?
C40A C41A C42A C43A -179.06(14) . . . . ?
O4A C30A C43A O5A 1.7(2) . . . . ?
C31A C30A C43A O5A 179.78(13) . . . . ?
O4A C30A C43A C42A -176.93(13) . . . . ?
C31A C30A C43A C42A 1.1(2) . . . . ?
C16A O5A C43A C30A -30.13(19) . . . . ?
C16A O5A C43A C42A 148.55(13) . . . . ?
C37A C42A C43A C30A 0.5(2) . . . . ?
C41A C42A C43A C30A 179.30(14) . . . . ?
C37A C42A C43A O5A -178.22(13) . . . . ?
C41A C42A C43A O5A 0.6(2) . . . . ?
C6B C1B C2B C3B -0.7(3) . . . . ?
C1B C2B C3B C4B 1.0(3) . . . . ?
C2B C3B C4B C5B -0.4(3) . . . . ?
C3B C4B C5B C6B -0.5(3) . . . . ?
C2B C1B C6B C5B -0.3(2) . . . . ?
C2B C1B C6B C7B 179.89(14) . . . . ?
C4B C5B C6B C1B 0.9(2) . . . . ?
C4B C5B C6B C7B -179.28(15) . . . . ?
C15B N1B C7B C6B 173.34(12) . . . . ?
C15B N1B C7B C8B -1.84(15) . . . . ?
C1B C6B C7B N1B 168.94(15) . . . . ?
C5B C6B C7B N1B -10.9(2) . . . . ?
C1B C6B C7B C8B -16.7(2) . . . . ?
C5B C6B C7B C8B 163.48(13) . . . . ?
C15B O1B C8B O3B -88.79(13) . . . . ?
C15B O1B C8B C9B 149.85(12) . . . . ?
C15B O1B C8B C7B 25.67(13) . . . . ?
C29B O3B C8B O1B 18.38(16) . . . . ?
C29B O3B C8B C9B 141.62(11) . . . . ?
C29B O3B C8B C7B -92.35(13) . . . . ?
N1B C7B C8B O1B -15.33(14) . . . . ?
C6B C7B C8B O1B 169.75(12) . . . . ?
N1B C7B C8B O3B 102.29(13) . . . . ?
C6B C7B C8B O3B -72.63(16) . . . . ?
N1B C7B C8B C9B -136.42(13) . . . . ?
C6B C7B C8B C9B 48.65(18) . . . . ?
O1B C8B C9B C10B 112.16(15) . . . . ?
O3B C8B C9B C10B -11.30(17) . . . . ?
C7B C8B C9B C10B -132.22(14) . . . . ?
O1B C8B C9B C14B -72.38(16) . . . . ?
O3B C8B C9B C14B 164.16(12) . . . . ?
C7B C8B C9B C14B 43.24(17) . . . . ?
C14B C9B C10B C11B -0.6(2) . . . . ?
C8B C9B C10B C11B 174.81(13) . . . . ?
C9B C10B C11B C12B -0.8(2) . . . . ?
C10B C11B C12B C13B 1.5(3) . . . . ?
C11B C12B C13B C14B -1.0(3) . . . . ?
C10B C9B C14B C13B 1.1(2) . . . . ?
C8B C9B C14B C13B -174.39(14) . . . . ?
C12B C13B C14B C9B -0.4(2) . . . . ?
C16B O2B C15B O1B -58.50(15) . . . . ?
C16B O2B C15B N1B 61.27(15) . . . . ?
C8B O1B C15B O2B 93.23(13) . . . . ?
C8B O1B C15B N1B -28.61(14) . . . . ?
C7B N1B C15B O2B -103.99(13) . . . . ?
C7B N1B C15B O1B 18.61(14) . . . . ?
C43B O4B C16B O2B -66.15(13) . . . . ?
C43B O4B C16B C17B 173.31(11) . . . . ?
C43B O4B C16B C29B 54.91(14) . . . . ?
C15B O2B C16B O4B 165.67(10) . . . . ?
C15B O2B C16B C17B -80.75(15) . . . . ?
C15B O2B C16B C29B 49.75(16) . . . . ?
O4B C16B C17B C18B 95.20(15) . . . . ?
O2B C16B C17B C18B -17.52(19) . . . . ?
C29B C16B C17B C18B -149.45(13) . . . . ?
O4B C16B C17B C22B -80.28(15) . . . . ?
O2B C16B C17B C22B 167.00(12) . . . . ?
C29B C16B C17B C22B 35.08(18) . . . . ?
C22B C17B C18B C19B -3.4(2) . . . . ?
C16B C17B C18B C19B -178.78(14) . . . . ?
C17B C18B C19B C20B -0.2(2) . . . . ?
C18B C19B C20B C21B 2.0(3) . . . . ?
C19B C20B C21B C22B -0.2(3) . . . . ?
C18B C17B C22B C21B 5.1(2) . . . . ?
C16B C17B C22B C21B -179.44(13) . . . . ?
C18B C17B C22B C23B -173.86(14) . . . . ?
C16B C17B C22B C23B 1.6(2) . . . . ?
C20B C21B C22B C17B -3.3(2) . . . . ?
C20B C21B C22B C23B 175.64(15) . . . . ?
C17B C22B C23B C24B 159.75(15) . . . . ?
C21B C22B C23B C24B -19.1(2) . . . . ?
C17B C22B C23B C28B -19.6(2) . . . . ?
C21B C22B C23B C28B 161.53(15) . . . . ?
C28B C23B C24B C25B -2.3(2) . . . . ?
C22B C23B C24B C25B 178.32(16) . . . . ?
C23B C24B C25B C26B 1.3(3) . . . . ?
C24B C25B C26B C27B 0.0(3) . . . . ?
C25B C26B C27B C28B -0.1(3) . . . . ?
C26B C27B C28B C23B -1.0(2) . . . . ?
C26B C27B C28B C29B -176.84(15) . . . . ?
C24B C23B C28B C27B 2.2(2) . . . . ?
C22B C23B C28B C27B -178.43(14) . . . . ?
C24B C23B C28B C29B 178.07(14) . . . . ?
C22B C23B C28B C29B -2.6(2) . . . . ?
C8B O3B C29B O5B -70.07(14) . . . . ?
C8B O3B C29B C28B 173.04(11) . . . . ?
C8B O3B C29B C16B 53.69(15) . . . . ?
C30B O5B C29B O3B 163.88(11) . . . . ?
C30B O5B C29B C28B -84.15(14) . . . . ?
C30B O5B C29B C16B 36.69(15) . . . . ?
C27B C28B C29B O3B 90.20(16) . . . . ?
C23B C28B C29B O3B -85.70(15) . . . . ?
C27B C28B C29B O5B -24.44(18) . . . . ?
C23B C28B C29B O5B 159.65(13) . . . . ?
C27B C28B C29B C16B -145.88(14) . . . . ?
C23B C28B C29B C16B 38.21(18) . . . . ?
O4B C16B C29B O3B 176.91(10) . . . . ?
O2B C16B C29B O3B -69.26(15) . . . . ?
C17B C16B C29B O3B 62.85(15) . . . . ?
O4B C16B C29B O5B -60.79(13) . . . . ?
O2B C16B C29B O5B 53.04(15) . . . . ?
C17B C16B C29B O5B -174.85(11) . . . . ?
O4B C16B C29B C28B 60.87(13) . . . . ?
O2B C16B C29B C28B 174.70(11) . . . . ?
C17B C16B C29B C28B -53.19(15) . . . . ?
C29B O5B C30B C43B -7.42(19) . . . . ?
C29B O5B C30B C31B 175.38(12) . . . . ?
C43B C30B C31B C32B 179.96(14) . . . . ?
O5B C30B C31B C32B -2.8(2) . . . . ?
C43B C30B C31B C36B -1.8(2) . . . . ?
O5B C30B C31B C36B 175.43(13) . . . . ?
C36B C31B C32B C33B -0.3(2) . . . . ?
C30B C31B C32B C33B 177.87(15) . . . . ?
C31B C32B C33B C34B 0.8(3) . . . . ?
C32B C33B C34B C35B -0.7(3) . . . . ?
C33B C34B C35B C36B 0.1(3) . . . . ?
C34B C35B C36B C31B 0.4(2) . . . . ?
C34B C35B C36B C37B -178.48(16) . . . . ?
C32B C31B C36B C35B -0.3(2) . . . . ?
C30B C31B C36B C35B -178.47(14) . . . . ?
C32B C31B C36B C37B 178.61(14) . . . . ?
C30B C31B C36B C37B 0.4(2) . . . . ?
C35B C36B C37B C38B 2.7(2) . . . . ?
C31B C36B C37B C38B -176.10(14) . . . . ?
C35B C36B C37B C42B -179.61(15) . . . . ?
C31B C36B C37B C42B 1.6(2) . . . . ?
C42B C37B C38B C39B 1.0(2) . . . . ?
C36B C37B C38B C39B 178.66(15) . . . . ?
C37B C38B C39B C40B 0.8(3) . . . . ?
C38B C39B C40B C41B -1.6(2) . . . . ?
C39B C40B C41B C42B 0.7(2) . . . . ?
C40B C41B C42B C37B 1.1(2) . . . . ?
C40B C41B C42B C43B -176.39(14) . . . . ?
C38B C37B C42B C41B -1.9(2) . . . . ?
C36B C37B C42B C41B -179.72(14) . . . . ?
C38B C37B C42B C43B 175.64(14) . . . . ?
C36B C37B C42B C43B -2.1(2) . . . . ?
O5B C30B C43B O4B 0.8(2) . . . . ?
C31B C30B C43B O4B 177.88(13) . . . . ?
O5B C30B C43B C42B -175.83(13) . . . . ?
C31B C30B C43B C42B 1.3(2) . . . . ?
C16B O4B C43B C30B -27.42(18) . . . . ?
C16B O4B C43B C42B 149.39(12) . . . . ?
C41B C42B C43B C30B 178.33(14) . . . . ?
C37B C42B C43B C30B 0.8(2) . . . . ?
C41B C42B C43B O4B 1.6(2) . . . . ?
C37B C42B C43B O4B -176.01(12) . . . . ?
