#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/89/2018952.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018952
loop_
_publ_author_name
'Gainsford, Graeme J.'
'Schwörer, Ralf'
'Tyler, Peter C.'
_publ_section_title
;
 Translationally related nearly identical molecules: 4-methoxyphenyl
 4-O-[6-O-acetyl-2-azido-3-O-benzyl-2-deoxy-4-O-(fluoren-9-ylmethoxycarbonyl)-α-<small>D</small>-glucopyranosyl]-2-O-benzoyl-3-O-benzyl-6-O-chloroacetyl-β-<small>D</small>-glucopyranoside
;
_journal_coeditor_code           FA3316
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              679
_journal_page_last               682
_journal_paper_doi               10.1107/S010827011301367X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C59 H56 Cl N3 O16'
_chemical_formula_moiety         'C59 H56 Cl N3 O16'
_chemical_formula_sum            'C59 H56 Cl N3 O16'
_chemical_formula_weight         1098.52
_chemical_name_common
'Benzoic acid 4-benzyloxy-6-(2-chloroacetoxymethyl)-2-(4-methoxyphenoxy)tetrahydropyran-3-yl ester; acetic acid 5-azido-4-benzyloxy-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methoxytetrahydr-pyran-2-ylmethyl ester'
_chemical_name_systematic
;4-Methoxyphenyl
4-O-[6-O-acetyl-2-azido-3-O-benzyl-2-deoxy-4-O-(fluoren-9-ylmethoxycarbonyl)-α-D-glucopyranosyl]-2-O-benzoyl-3-O-benzyl-6-O-chloroacetyl-β-D-glucopyranoside
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.454(2)
_cell_length_b                   35.610(7)
_cell_length_c                   14.408(3)
_cell_measurement_reflns_used    14490
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.40
_cell_measurement_theta_min      6.55
_cell_volume                     5337.9(19)
_computing_cell_refinement       'FSProcess (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess (Rigaku, 1998)'
_computing_molecular_graphics    'ORTEP-3 in WinGX (Farrugia, 2012)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and Mercury
(Macrae et al., 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35705
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         6.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.301
_refine_ls_abs_structure_details
;
Flack x determined using 2859 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.035(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         12625
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0772P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                8360
_reflns_number_total             12625
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa3316.cif
_cod_data_source_block           I
_cod_original_cell_volume        5338.0(19)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2018952
_cod_database_fobs_code          2018952
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           .000002012
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.3721(2) 0.56035(6) -0.17482(15) 0.0525(6) Uani d 1 . .
O O1 0.0708(5) 0.54608(14) 0.1382(4) 0.0406(15) Uani d 1 . .
O O2 0.0576(5) 0.50177(13) 0.3051(4) 0.0374(14) Uani d 1 . .
O O3 -0.0424(5) 0.42837(13) 0.2564(3) 0.0400(14) Uani d 1 . .
O O4 0.1048(5) 0.39301(12) 0.1148(3) 0.0349(13) Uani d 1 . .
O O5 0.1257(5) 0.49274(13) 0.0647(3) 0.0339(13) Uani d 1 . .
O O6 -0.1390(6) 0.52700(17) 0.3069(4) 0.0549(17) Uani d 1 . .
O O7 0.4317(6) 0.65918(15) 0.1252(4) 0.0562(17) Uani d 1 . .
O O8 0.3110(5) 0.46699(14) -0.0451(4) 0.0387(14) Uani d 1 . .
O O9 0.1818(6) 0.50036(16) -0.1501(4) 0.0507(16) Uani d 1 . .
O O10 -0.0643(5) 0.36376(13) 0.0231(4) 0.0404(15) Uani d 1 . .
O O11 -0.0929(5) 0.38857(16) -0.1726(4) 0.0504(16) Uani d 1 . .
O O12 0.0660(9) 0.3812(2) -0.2623(6) 0.102(3) Uani d 1 . .
O O13 0.2099(5) 0.28054(15) 0.1022(4) 0.0532(16) Uani d 1 . .
O O14 0.1591(5) 0.30329(14) -0.0874(4) 0.0448(15) Uani d 1 . .
O O15 0.0641(6) 0.24722(14) -0.1193(4) 0.0522(17) Uani d 1 . .
O O16 0.2558(5) 0.26371(13) -0.1670(4) 0.0411(15) Uani d 1 . .
N N1 0.1279(8) 0.3355(2) 0.2381(5) 0.059(2) Uani d 1 . .
N N2 0.1594(8) 0.3059(3) 0.2808(6) 0.066(2) Uani d 1 . .
N N3 0.1936(9) 0.2815(2) 0.3290(6) 0.091(3) Uani d 1 . .
C C1 0.1219(8) 0.5101(2) 0.1529(5) 0.035(2) Uani d 1 . .
H H1 0.2102 0.5115 0.1864 0.042 Uiso calc 1 . .
C C2 0.0327(8) 0.4886(2) 0.2104(5) 0.032(2) Uani d 1 . .
H H2 -0.0588 0.4937 0.1868 0.039 Uiso calc 1 . .
C C3 0.0570(8) 0.4465(2) 0.2118(5) 0.036(2) Uani d 1 . .
H H3 0.1408 0.4416 0.2495 0.043 Uiso calc 1 . .
C C4 0.0660(8) 0.4317(2) 0.1131(5) 0.031(2) Uani d 1 . .
H H4 -0.0182 0.4348 0.0745 0.038 Uiso calc 1 . .
C C5 0.1688(8) 0.4547(2) 0.0729(5) 0.033(2) Uani d 1 . .
H H5 0.2480 0.4540 0.1178 0.040 Uiso calc 1 . .
C C6 0.1643(9) 0.5739(2) 0.1304(6) 0.038(2) Uani d 1 . .
C C7 0.1974(9) 0.5960(2) 0.2074(6) 0.049(2) Uani d 1 . .
H H7 0.1586 0.5918 0.2634 0.058 Uiso calc 1 . .
C C8 0.2878(10) 0.6243(2) 0.2029(6) 0.055(3) Uani d 1 . .
H H8 0.3102 0.6398 0.2557 0.066 Uiso calc 1 . .
C C9 0.3451(9) 0.6300(2) 0.1219(6) 0.044(2) Uani d 1 . .
C C10 0.3133(8) 0.6082(2) 0.0450(6) 0.044(2) Uani d 1 . .
H H10 0.3535 0.6120 -0.0106 0.052 Uiso calc 1 . .
C C11 0.2205(8) 0.5801(2) 0.0499(6) 0.043(2) Uani d 1 . .
H H11 0.1961 0.5652 -0.0035 0.052 Uiso calc 1 . .
C C12 0.4977(9) 0.6652(2) 0.0450(6) 0.051(2) Uani d 1 . .
H H12A 0.5514 0.6433 0.0348 0.076 Uiso calc 1 . .
H H12B 0.5521 0.6876 0.0543 0.076 Uiso calc 1 . .
H H12C 0.4352 0.6688 -0.0095 0.076 Uiso calc 1 . .
C C13 -0.0350(10) 0.5203(2) 0.3461(6) 0.041(2) Uani d 1 . .
C C14 0.0093(9) 0.5312(2) 0.4439(6) 0.040(2) Uani d 1 . .
C C15 0.1246(9) 0.5179(2) 0.4914(6) 0.046(2) Uani d 1 . .
H H15 0.1822 0.5032 0.4595 0.055 Uiso calc 1 . .
C C16 0.1528(9) 0.5262(2) 0.5834(6) 0.054(3) Uani d 1 . .
H H16 0.2290 0.5164 0.6159 0.064 Uiso calc 1 . .
C C17 0.0733(10) 0.5485(3) 0.6299(6) 0.054(3) Uani d 1 . .
H H17 0.0946 0.5540 0.6941 0.065 Uiso calc 1 . .
C C18 -0.0379(9) 0.5628(3) 0.5835(6) 0.056(3) Uani d 1 . .
H H18 -0.0920 0.5787 0.6155 0.067 Uiso calc 1 . .
C C19 -0.0707(9) 0.5542(2) 0.4904(6) 0.048(2) Uani d 1 . .
H H19 -0.1475 0.5639 0.4586 0.058 Uiso calc 1 . .
C C20 0.0068(9) 0.4138(2) 0.3468(6) 0.050(2) Uani d 1 . .
H H20A 0.0570 0.4335 0.3824 0.061 Uiso calc 1 . .
H H20B 0.0648 0.3923 0.3385 0.061 Uiso calc 1 . .
C C21 -0.1031(8) 0.4011(3) 0.4009(6) 0.046(2) Uani d 1 . .
C C22 -0.1549(10) 0.3652(2) 0.3911(7) 0.065(3) Uani d 1 . .
H H22 -0.1271 0.3484 0.3458 0.078 Uiso calc 1 . .
C C23 -0.2476(10) 0.3541(3) 0.4482(8) 0.072(3) Uani d 1 . .
H H23 -0.2824 0.3295 0.4420 0.087 Uiso calc 1 . .
C C24 -0.2904(10) 0.3782(3) 0.5141(7) 0.063(3) Uani d 1 . .
H H24 -0.3538 0.3700 0.5526 0.075 Uiso calc 1 . .
C C25 -0.2412(10) 0.4136(3) 0.5234(6) 0.059(3) Uani d 1 . .
H H25 -0.2700 0.4302 0.5685 0.071 Uiso calc 1 . .
C C26 -0.1484(9) 0.4253(3) 0.4666(6) 0.057(3) Uani d 1 . .
H H26 -0.1153 0.4501 0.4726 0.068 Uiso calc 1 . .
C C27 0.2051(8) 0.4430(2) -0.0222(5) 0.037(2) Uani d 1 . .
H H27A 0.2319 0.4163 -0.0211 0.045 Uiso calc 1 . .
H H27B 0.1306 0.4460 -0.0696 0.045 Uiso calc 1 . .
C C28 0.2828(10) 0.4967(2) -0.1025(6) 0.040(2) Uani d 1 . .
C C29 0.3972(9) 0.5219(2) -0.0969(6) 0.045(2) Uani d 1 . .
H H29A 0.4732 0.5074 -0.1122 0.054 Uiso calc 1 . .
H H29B 0.4147 0.5315 -0.0324 0.054 Uiso calc 1 . .
C C30 0.0026(8) 0.3673(2) 0.1125(6) 0.041(2) Uani d 1 . .
H H30 -0.0590 0.3759 0.1569 0.050 Uiso calc 1 . .
C C31 0.0137(8) 0.3510(2) -0.0486(6) 0.039(2) Uani d 1 . .
H H31 0.0860 0.3691 -0.0538 0.047 Uiso calc 1 . .
C C32 0.0685(8) 0.3123(2) -0.0205(6) 0.042(2) Uani d 1 . .
H H32 -0.0012 0.2930 -0.0216 0.051 Uiso calc 1 . .
C C33 0.1433(9) 0.3145(2) 0.0752(6) 0.042(2) Uani d 1 . .
H H33 0.2112 0.3340 0.0702 0.051 Uiso calc 1 . .
C C34 0.0579(9) 0.3292(2) 0.1460(6) 0.046(2) Uani d 1 . .
H H34 -0.0140 0.3111 0.1519 0.055 Uiso calc 1 . .
C C35 -0.0730(8) 0.3505(2) -0.1399(6) 0.045(2) Uani d 1 . .
H H35A -0.0325 0.3355 -0.1870 0.054 Uiso calc 1 . .
H H35B -0.1565 0.3388 -0.1301 0.054 Uiso calc 1 . .
C C36 -0.0181(12) 0.4003(3) -0.2373(7) 0.061(3) Uani d 1 . .
C C37 -0.0472(11) 0.4399(2) -0.2697(6) 0.070(3) Uani d 1 . .
H H37A 0.0178 0.4569 -0.2397 0.105 Uiso calc 1 . .
H H37B -0.1323 0.4472 -0.2531 0.105 Uiso calc 1 . .
H H37C -0.0458 0.4412 -0.3376 0.105 Uiso calc 1 . .
C C38 0.1364(9) 0.2490(2) 0.1149(6) 0.055(3) Uani d 1 . .
H H38A 0.0924 0.2409 0.0542 0.066 Uiso calc 1 . .
H H38B 0.0699 0.2550 0.1569 0.066 Uiso calc 1 . .
C C39 0.2212(10) 0.2169(2) 0.1569(6) 0.048(2) Uani d 1 . .
C C40 0.3482(10) 0.2154(3) 0.1464(7) 0.065(3) Uani d 1 . .
H H40 0.3877 0.2346 0.1134 0.078 Uiso calc 1 . .
C C41 0.4196(10) 0.1857(3) 0.1840(7) 0.080(3) Uani d 1 . .
H H41 0.5092 0.1852 0.1777 0.096 Uiso calc 1 . .
C C42 0.3672(12) 0.1569(3) 0.2300(8) 0.073(3) Uani d 1 . .
H H42 0.4186 0.1366 0.2549 0.088 Uiso calc 1 . .
C C43 0.2371(11) 0.1582(3) 0.2392(7) 0.069(3) Uani d 1 . .
H H43 0.1972 0.1383 0.2696 0.083 Uiso calc 1 . .
C C44 0.1643(9) 0.1887(2) 0.2040(6) 0.061(3) Uani d 1 . .
H H44 0.0754 0.1901 0.2124 0.073 Uiso calc 1 . .
C C45 0.1517(9) 0.2685(2) -0.1237(6) 0.039(2) Uani d 1 . .
C C46 0.2670(9) 0.2282(2) -0.2166(6) 0.044(2) Uani d 1 . .
H H46A 0.1859 0.2138 -0.2173 0.053 Uiso calc 1 . .
H H46B 0.3373 0.2129 -0.1851 0.053 Uiso calc 1 . .
C C47 0.2945(8) 0.2369(2) -0.3141(5) 0.038(2) Uani d 1 . .
H H47 0.3731 0.2530 -0.3132 0.045 Uiso calc 1 . .
C C48 0.1830(8) 0.2554(2) -0.3737(6) 0.043(2) Uani d 1 . .
C C49 0.1250(9) 0.2893(2) -0.3624(7) 0.050(2) Uani d 1 . .
H H49 0.1564 0.3058 -0.3137 0.060 Uiso calc 1 . .
C C50 0.0188(9) 0.2992(2) -0.4240(7) 0.049(2) Uani d 1 . .
H H50 -0.0235 0.3224 -0.4162 0.059 Uiso calc 1 . .
C C51 -0.0256(9) 0.2754(3) -0.4963(7) 0.063(3) Uani d 1 . .
H H51 -0.0986 0.2824 -0.5371 0.075 Uiso calc 1 . .
C C52 0.0350(10) 0.2416(3) -0.5099(7) 0.061(3) Uani d 1 . .
H H52 0.0053 0.2256 -0.5602 0.073 Uiso calc 1 . .
C C53 0.1408(9) 0.2315(2) -0.4481(6) 0.047(2) Uani d 1 . .
C C54 0.2217(9) 0.1981(2) -0.4443(6) 0.045(2) Uani d 1 . .
C C55 0.2201(10) 0.1666(3) -0.5028(7) 0.061(3) Uani d 1 . .
H H55 0.1567 0.1645 -0.5545 0.074 Uiso calc 1 . .
C C56 0.3092(11) 0.1392(3) -0.4855(7) 0.060(3) Uani d 1 . .
H H56 0.3092 0.1181 -0.5257 0.072 Uiso calc 1 . .
C C57 0.4004(10) 0.1420(2) -0.4092(7) 0.059(3) Uani d 1 . .
H H57 0.4614 0.1224 -0.3972 0.071 Uiso calc 1 . .
C C58 0.4048(9) 0.1732(2) -0.3490(6) 0.047(2) Uani d 1 . .
H H58 0.4684 0.1752 -0.2974 0.057 Uiso calc 1 . .
C C59 0.3138(8) 0.2006(2) -0.3676(6) 0.038(2) Uani d 1 . .
Cl Cl1' 0.8734(2) 0.55843(6) -0.17030(15) 0.0507(6) Uani d 1 . .
O O1' 0.5652(5) 0.54277(13) 0.1374(4) 0.0379(14) Uani d 1 . .
O O2' 0.5560(5) 0.49745(13) 0.3056(3) 0.0335(13) Uani d 1 . .
O O3' 0.4489(5) 0.42561(13) 0.2541(3) 0.0372(14) Uani d 1 . .
O O4' 0.5858(5) 0.38958(12) 0.1085(3) 0.0358(14) Uani d 1 . .
O O5' 0.6249(5) 0.48969(13) 0.0639(3) 0.0341(13) Uani d 1 . .
O O6' 0.3658(6) 0.52717(16) 0.3064(4) 0.0532(17) Uani d 1 . .
O O7' 0.9216(6) 0.65691(14) 0.1232(4) 0.0482(16) Uani d 1 . .
O O8' 0.8106(5) 0.46457(13) -0.0421(4) 0.0362(14) Uani d 1 . .
O O9' 0.6835(6) 0.49837(15) -0.1474(4) 0.0458(15) Uani d 1 . .
O O10' 0.4205(5) 0.36731(13) 0.0002(4) 0.0406(14) Uani d 1 . .
O O11' 0.4092(6) 0.39306(15) -0.1921(4) 0.0509(16) Uani d 1 . .
O O12' 0.5749(9) 0.3859(2) -0.2771(6) 0.105(3) Uani d 1 . .
O O13' 0.6259(5) 0.27235(15) 0.0858(4) 0.0505(16) Uani d 1 . .
O O14' 0.6458(6) 0.30377(14) -0.0995(4) 0.0453(15) Uani d 1 . .
O O15' 0.5545(6) 0.24825(15) -0.1437(4) 0.0532(17) Uani d 1 . .
O O16' 0.7589(5) 0.26364(13) -0.1669(4) 0.0432(15) Uani d 1 . .
N N1' 0.5654(9) 0.3277(2) 0.2197(6) 0.070(3) Uani d 1 . .
N N2' 0.5365(9) 0.2986(3) 0.2561(6) 0.086(3) Uani d 1 . .
N N3' 0.5164(13) 0.2712(3) 0.3034(7) 0.140(5) Uani d 1 . .
C C1' 0.6187(8) 0.50718(19) 0.1530(5) 0.035(2) Uani d 1 . .
H H1' 0.7064 0.5091 0.1873 0.042 Uiso calc 1 . .
C C2' 0.5290(8) 0.48507(19) 0.2099(5) 0.0290(19) Uani d 1 . .
H H2' 0.4377 0.4910 0.1873 0.035 Uiso calc 1 . .
C C3' 0.5497(8) 0.4428(2) 0.2082(5) 0.033(2) Uani d 1 . .
H H3' 0.6334 0.4371 0.2453 0.040 Uiso calc 1 . .
C C4' 0.5576(8) 0.4291(2) 0.1095(5) 0.031(2) Uani d 1 . .
H H4' 0.4747 0.4343 0.0710 0.038 Uiso calc 1 . .
C C5' 0.6660(8) 0.45167(19) 0.0720(5) 0.033(2) Uani d 1 . .
H H5' 0.7436 0.4503 0.1183 0.039 Uiso calc 1 . .
C C6' 0.6569(8) 0.5716(2) 0.1288(6) 0.036(2) Uani d 1 . .
C C7' 0.6934(8) 0.5923(2) 0.2083(6) 0.041(2) Uani d 1 . .
H H7' 0.6582 0.5871 0.2652 0.049 Uiso calc 1 . .
C C8' 0.7817(8) 0.6208(2) 0.2031(6) 0.042(2) Uani d 1 . .
H H8' 0.8070 0.6356 0.2567 0.051 Uiso calc 1 . .
C C9' 0.8337(8) 0.6279(2) 0.1200(6) 0.038(2) Uani d 1 . .
C C10' 0.7972(8) 0.6072(2) 0.0410(6) 0.042(2) Uani d 1 . .
H H10' 0.8328 0.6123 -0.0159 0.050 Uiso calc 1 . .
C C12' 0.9852(9) 0.6629(2) 0.0418(6) 0.051(3) Uani d 1 . .
H H12D 1.0344 0.6404 0.0286 0.077 Uiso calc 1 . .
H H12E 1.0437 0.6844 0.0517 0.077 Uiso calc 1 . .
H H12F 0.9215 0.6681 -0.0112 0.077 Uiso calc 1 . .
C C11' 0.7061(8) 0.5786(2) 0.0468(6) 0.041(2) Uani d 1 . .
H H11' 0.6788 0.5641 -0.0069 0.049 Uiso calc 1 . .
C C13' 0.4684(9) 0.5183(2) 0.3457(6) 0.038(2) Uani d 1 . .
C C14' 0.5133(9) 0.5284(2) 0.4439(6) 0.039(2) Uani d 1 . .
C C15' 0.6234(9) 0.5123(2) 0.4908(6) 0.049(2) Uani d 1 . .
H H15' 0.6758 0.4958 0.4590 0.059 Uiso calc 1 . .
C C16' 0.6548(9) 0.5206(3) 0.5833(7) 0.057(3) Uani d 1 . .
H H16' 0.7283 0.5092 0.6158 0.068 Uiso calc 1 . .
C C17' 0.5812(10) 0.5453(2) 0.6303(6) 0.052(3) Uani d 1 . .
H H17' 0.6039 0.5506 0.6944 0.062 Uiso calc 1 . .
C C18' 0.4748(10) 0.5621(3) 0.5833(6) 0.054(3) Uani d 1 . .
H H18' 0.4249 0.5794 0.6147 0.065 Uiso calc 1 . .
C C19' 0.4406(9) 0.5536(2) 0.4883(6) 0.049(2) Uani d 1 . .
H H19' 0.3678 0.5652 0.4555 0.059 Uiso calc 1 . .
C C20' 0.4989(8) 0.4082(2) 0.3408(5) 0.046(2) Uani d 1 . .
H H20C 0.5631 0.4250 0.3743 0.055 Uiso calc 1 . .
H H20D 0.5428 0.3845 0.3273 0.055 Uiso calc 1 . .
C C21' 0.3935(8) 0.4000(2) 0.4021(5) 0.036(2) Uani d 1 . .
C C22' 0.3494(9) 0.3645(2) 0.4133(6) 0.044(2) Uani d 1 . .
H H22' 0.3804 0.3447 0.3773 0.052 Uiso calc 1 . .
C C23' 0.2598(9) 0.3564(3) 0.4762(6) 0.051(3) Uani d 1 . .
H H23' 0.2295 0.3315 0.4824 0.061 Uiso calc 1 . .
C C24' 0.2163(9) 0.3845(3) 0.5287(6) 0.051(2) Uani d 1 . .
H H24' 0.1556 0.3792 0.5718 0.062 Uiso calc 1 . .
C C25' 0.2602(9) 0.4210(2) 0.5195(6) 0.048(2) Uani d 1 . .
H H25' 0.2309 0.4406 0.5569 0.058 Uiso calc 1 . .
C C26' 0.3470(9) 0.4287(2) 0.4554(6) 0.046(2) Uani d 1 . .
H H26' 0.3753 0.4537 0.4478 0.056 Uiso calc 1 . .
C C27' 0.7042(8) 0.4402(2) -0.0225(5) 0.036(2) Uani d 1 . .
H H27C 0.7315 0.4135 -0.0216 0.044 Uiso calc 1 . .
H H27D 0.6310 0.4433 -0.0708 0.044 Uiso calc 1 . .
C C28' 0.7830(9) 0.4946(2) -0.0981(6) 0.037(2) Uani d 1 . .
C C29' 0.8958(8) 0.5205(2) -0.0899(6) 0.043(2) Uani d 1 . .
H H29C 0.9740 0.5063 -0.1018 0.052 Uiso calc 1 . .
H H29D 0.9085 0.5305 -0.0256 0.052 Uiso calc 1 . .
C C30' 0.4747(9) 0.3671(2) 0.0941(6) 0.043(2) Uani d 1 . .
H H30' 0.4093 0.3765 0.1347 0.052 Uiso calc 1 . .
C C31' 0.5016(9) 0.3530(2) -0.0673(6) 0.043(2) Uani d 1 . .
H H31' 0.5792 0.3694 -0.0681 0.051 Uiso calc 1 . .
C C32' 0.5440(8) 0.3129(2) -0.0409(6) 0.043(2) Uani d 1 . .
H H32' 0.4705 0.2950 -0.0523 0.051 Uiso calc 1 . .
C C33' 0.6020(9) 0.3108(2) 0.0591(6) 0.046(2) Uani d 1 . .
H H33' 0.6843 0.3253 0.0666 0.055 Uiso calc 1 . .
C C34' 0.5098(8) 0.3268(2) 0.1215(6) 0.043(2) Uani d 1 . .
H H34' 0.4299 0.3112 0.1166 0.052 Uiso calc 1 . .
C C35' 0.4241(9) 0.3546(2) -0.1617(6) 0.048(2) Uani d 1 . .
H H35C 0.4684 0.3400 -0.2076 0.058 Uiso calc 1 . .
H H35D 0.3385 0.3432 -0.1574 0.058 Uiso calc 1 . .
C C36' 0.4887(12) 0.4049(3) -0.2526(7) 0.064(3) Uani d 1 . .
C C37' 0.4640(11) 0.4450(2) -0.2813(6) 0.070(3) Uani d 1 . .
H H37D 0.5255 0.4614 -0.2450 0.105 Uiso calc 1 . .
H H37E 0.3764 0.4520 -0.2698 0.105 Uiso calc 1 . .
H H37F 0.4742 0.4478 -0.3479 0.105 Uiso calc 1 . .
C C39' 0.7781(8) 0.2269(2) 0.1516(7) 0.050(3) Uani d 1 . .
C C40' 0.7923(8) 0.1918(3) 0.1117(7) 0.062(3) Uani d 1 . .
H H40' 0.7897 0.1894 0.0459 0.074 Uiso calc 1 . .
C C41' 0.8101(10) 0.1605(3) 0.1677(10) 0.077(4) Uani d 1 . .
H H41' 0.8185 0.1367 0.1394 0.092 Uiso calc 1 . .
C C42' 0.8159(11) 0.1625(4) 0.2596(11) 0.087(4) Uani d 1 . .
H H42' 0.8289 0.1407 0.2971 0.105 Uiso calc 1 . .
C C43' 0.8027(11) 0.1970(4) 0.2990(8) 0.095(4) Uani d 1 . .
H H43' 0.8077 0.1990 0.3651 0.114 Uiso calc 1 . .
C C44' 0.7821(9) 0.2292(3) 0.2458(8) 0.071(3) Uani d 1 . .
H H44' 0.7710 0.2527 0.2750 0.085 Uiso calc 1 . .
C C45' 0.6430(10) 0.2691(2) -0.1380(6) 0.044(2) Uani d 1 . .
C C46' 0.7772(8) 0.22839(19) -0.2155(6) 0.041(2) Uani d 1 . .
H H46C 0.6992 0.2126 -0.2154 0.049 Uiso calc 1 . .
H H46D 0.8506 0.2144 -0.1835 0.049 Uiso calc 1 . .
C C47' 0.8030(8) 0.2369(2) -0.3146(5) 0.036(2) Uani d 1 . .
H H47' 0.8803 0.2534 -0.3158 0.044 Uiso calc 1 . .
C C48' 0.6883(8) 0.2539(2) -0.3728(6) 0.042(2) Uani d 1 . .
C C49' 0.6323(9) 0.2881(2) -0.3640(6) 0.047(2) Uani d 1 . .
H H49' 0.6687 0.3059 -0.3198 0.056 Uiso calc 1 . .
C C50' 0.5189(9) 0.2966(3) -0.4218(7) 0.053(3) Uani d 1 . .
H H50' 0.4757 0.3198 -0.4151 0.064 Uiso calc 1 . .
C C51' 0.4714(9) 0.2707(3) -0.4883(7) 0.054(3) Uani d 1 . .
H H51' 0.3958 0.2767 -0.5276 0.065 Uiso calc 1 . .
C C52' 0.5296(9) 0.2369(2) -0.4993(6) 0.049(2) Uani d 1 . .
H H52' 0.4959 0.2198 -0.5460 0.059 Uiso calc 1 . .
C C53' 0.6390(9) 0.2282(2) -0.4409(6) 0.043(2) Uani d 1 . .
C C54' 0.7206(9) 0.1946(2) -0.4358(6) 0.046(2) Uani d 1 . .
C C55' 0.7159(9) 0.1615(2) -0.4887(6) 0.049(2) Uani d 1 . .
H H55' 0.6470 0.1574 -0.5356 0.059 Uiso calc 1 . .
C C56' 0.8113(10) 0.1350(3) -0.4725(7) 0.054(3) Uani d 1 . .
H H56' 0.8080 0.1126 -0.5085 0.065 Uiso calc 1 . .
C C57' 0.9125(10) 0.1408(2) -0.4037(7) 0.058(3) Uani d 1 . .
H H57' 0.9791 0.1227 -0.3941 0.070 Uiso calc 1 . .
C C58' 0.9169(9) 0.1733(2) -0.3483(6) 0.046(2) Uani d 1 . .
H H58' 0.9844 0.1768 -0.3000 0.056 Uiso calc 1 . .
C C59' 0.8222(8) 0.2000(2) -0.3650(6) 0.038(2) Uani d 1 . .
C C38A 0.7496(17) 0.2566(6) 0.0753(17) 0.054(4) Uiso d 0.53(3) A 1
H H38C 0.8163 0.2790 0.0915 0.065 Uiso d 0.53(3) A 1
H H38D 0.7605 0.2488 0.0151 0.065 Uiso d 0.53(3) A 1
C C38B 0.7667(16) 0.2676(6) 0.117(2) 0.054(4) Uiso d 0.47(3) A 2
H H38E 0.8326 0.2753 0.0699 0.065 Uiso d 0.47(3) A 2
H H38F 0.8020 0.2875 0.1740 0.065 Uiso d 0.47(3) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_publ_flag
C1 O1 C6 113.6(6) ?
C13 O2 C2 120.0(6) ?
C3 O3 C20 110.8(6) ?
C30 O4 C4 114.3(6) ?
C1 O5 C5 112.1(5) ?
C9 O7 C12 117.1(6) ?
C28 O8 C27 118.0(7) ?
C30 O10 C31 114.6(6) ?
C36 O11 C35 116.3(7) ?
C38 O13 C33 117.5(6) ?
C45 O14 C32 116.4(6) ?
C45 O16 C46 116.9(6) ?
N2 N1 C34 113.7(7) y
N3 N2 N1 171.6(10) y
O1 C1 O5 108.0(6) ?
O1 C1 C2 107.5(6) ?
O5 C1 C2 109.9(6) ?
O1 C1 H1 110.4 ?
O5 C1 H1 110.4 ?
C2 C1 H1 110.4 ?
O2 C2 C1 106.7(6) ?
O2 C2 C3 107.1(6) ?
C1 C2 C3 113.4(6) ?
O2 C2 H2 109.9 ?
C1 C2 H2 109.9 ?
C3 C2 H2 109.9 ?
O3 C3 C2 108.9(6) ?
O3 C3 C4 112.1(6) ?
C2 C3 C4 110.6(6) ?
O3 C3 H3 108.4 ?
C2 C3 H3 108.4 ?
C4 C3 H3 108.4 ?
O4 C4 C5 108.5(6) ?
O4 C4 C3 110.9(6) ?
C5 C4 C3 106.2(6) ?
O4 C4 H4 110.4 ?
C5 C4 H4 110.4 ?
C3 C4 H4 110.4 ?
O5 C5 C4 108.4(6) ?
O5 C5 C27 106.9(6) ?
C4 C5 C27 116.6(6) ?
O5 C5 H5 108.2 ?
C4 C5 H5 108.2 ?
C27 C5 H5 108.2 ?
C11 C6 C7 119.7(8) ?
C11 C6 O1 122.8(7) ?
C7 C6 O1 117.4(8) ?
C6 C7 C8 119.7(8) ?
C6 C7 H7 120.1 ?
C8 C7 H7 120.1 ?
C9 C8 C7 120.0(8) ?
C9 C8 H8 120.0 ?
C7 C8 H8 120.0 ?
C10 C9 C8 120.7(8) ?
C10 C9 O7 124.4(8) ?
C8 C9 O7 114.9(8) ?
C9 C10 C11 118.7(8) ?
C9 C10 H10 120.6 ?
C11 C10 H10 120.6 ?
C6 C11 C10 121.0(8) ?
C6 C11 H11 119.5 ?
C10 C11 H11 119.5 ?
O7 C12 H12A 109.5 ?
O7 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
O7 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
O6 C13 O2 123.0(8) ?
O6 C13 C14 125.2(8) ?
O2 C13 C14 111.7(8) ?
C19 C14 C15 119.4(8) ?
C19 C14 C13 117.7(8) ?
C15 C14 C13 122.8(8) ?
C16 C15 C14 119.5(8) ?
C16 C15 H15 120.3 ?
C14 C15 H15 120.3 ?
C15 C16 C17 121.2(9) ?
C15 C16 H16 119.4 ?
C17 C16 H16 119.4 ?
C16 C17 C18 119.9(9) ?
C16 C17 H17 120.0 ?
C18 C17 H17 120.0 ?
C17 C18 C19 120.2(9) ?
C17 C18 H18 119.9 ?
C19 C18 H18 119.9 ?
C14 C19 C18 119.6(9) ?
C14 C19 H19 120.2 ?
C18 C19 H19 120.2 ?
O3 C20 C21 110.4(7) ?
O3 C20 H20A 109.6 ?
C21 C20 H20A 109.6 ?
O3 C20 H20B 109.6 ?
C21 C20 H20B 109.6 ?
H20A C20 H20B 108.1 ?
C22 C21 C26 118.8(9) ?
C22 C21 C20 121.9(8) ?
C26 C21 C20 119.2(9) ?
C21 C22 C23 119.2(9) ?
C21 C22 H22 120.4 ?
C23 C22 H22 120.4 ?
C24 C23 C22 121.5(10) ?
C24 C23 H23 119.2 ?
C22 C23 H23 119.2 ?
C25 C24 C23 119.6(10) ?
C25 C24 H24 120.2 ?
C23 C24 H24 120.2 ?
C24 C25 C26 119.7(10) ?
C24 C25 H25 120.1 ?
C26 C25 H25 120.1 ?
C25 C26 C21 121.1(9) ?
C25 C26 H26 119.5 ?
C21 C26 H26 119.5 ?
O8 C27 C5 107.8(6) ?
O8 C27 H27A 110.1 ?
C5 C27 H27A 110.1 ?
O8 C27 H27B 110.1 ?
C5 C27 H27B 110.1 ?
H27A C27 H27B 108.5 ?
O9 C28 O8 123.7(8) ?
O9 C28 C29 128.2(8) ?
O8 C28 C29 108.1(8) ?
C28 C29 Cl1 111.2(6) ?
C28 C29 H29A 109.4 ?
Cl1 C29 H29A 109.4 ?
C28 C29 H29B 109.4 ?
Cl1 C29 H29B 109.4 ?
H29A C29 H29B 108.0 ?
O4 C30 O10 112.7(6) ?
O4 C30 C34 107.8(7) ?
O10 C30 C34 110.3(6) ?
O4 C30 H30 108.6 ?
O10 C30 H30 108.6 ?
C34 C30 H30 108.6 ?
O10 C31 C35 106.9(7) ?
O10 C31 C32 108.3(6) ?
C35 C31 C32 113.2(7) ?
O10 C31 H31 109.5 ?
C35 C31 H31 109.5 ?
C32 C31 H31 109.5 ?
O14 C32 C33 107.6(7) ?
O14 C32 C31 105.9(6) ?
C33 C32 C31 109.8(6) ?
O14 C32 H32 111.1 ?
C33 C32 H32 111.1 ?
C31 C32 H32 111.1 ?
O13 C33 C34 114.3(7) ?
O13 C33 C32 113.3(6) ?
C34 C33 C32 110.1(7) ?
O13 C33 H33 106.1 ?
C34 C33 H33 106.1 ?
C32 C33 H33 106.1 ?
N1 C34 C33 112.7(7) ?
N1 C34 C30 106.9(7) ?
C33 C34 C30 108.8(7) ?
N1 C34 H34 109.5 ?
C33 C34 H34 109.5 ?
C30 C34 H34 109.5 ?
O11 C35 C31 109.0(6) ?
O11 C35 H35A 109.9 ?
C31 C35 H35A 109.9 ?
O11 C35 H35B 109.9 ?
C31 C35 H35B 109.9 ?
H35A C35 H35B 108.3 ?
O12 C36 O11 121.9(10) ?
O12 C36 C37 124.8(11) ?
O11 C36 C37 113.2(10) ?
C36 C37 H37A 109.5 ?
C36 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
C36 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
O13 C38 C39 110.5(7) ?
O13 C38 H38A 109.6 ?
C39 C38 H38A 109.6 ?
O13 C38 H38B 109.6 ?
C39 C38 H38B 109.6 ?
H38A C38 H38B 108.1 ?
C40 C39 C44 120.0(9) ?
C40 C39 C38 121.5(8) ?
C44 C39 C38 118.5(8) ?
C39 C40 C41 119.2(9) ?
C39 C40 H40 120.4 ?
C41 C40 H40 120.4 ?
C42 C41 C40 122.8(10) ?
C42 C41 H41 118.6 ?
C40 C41 H41 118.6 ?
C41 C42 C43 117.9(10) ?
C41 C42 H42 121.1 ?
C43 C42 H42 121.1 ?
C42 C43 C44 120.0(9) ?
C42 C43 H43 120.0 ?
C44 C43 H43 120.0 ?
C39 C44 C43 120.1(9) ?
C39 C44 H44 119.9 ?
C43 C44 H44 119.9 ?
O15 C45 O16 128.0(8) ?
O15 C45 O14 125.4(9) ?
O16 C45 O14 106.5(7) ?
O16 C46 C47 108.2(6) ?
O16 C46 H46A 110.1 ?
C47 C46 H46A 110.1 ?
O16 C46 H46B 110.1 ?
C47 C46 H46B 110.1 ?
H46A C46 H46B 108.4 ?
C46 C47 C48 114.3(7) ?
C46 C47 C59 110.3(6) ?
C48 C47 C59 102.2(7) ?
C46 C47 H47 109.9 ?
C48 C47 H47 109.9 ?
C59 C47 H47 109.9 ?
C49 C48 C53 121.0(9) ?
C49 C48 C47 129.5(8) ?
C53 C48 C47 109.4(7) ?
C48 C49 C50 118.7(9) ?
C48 C49 H49 120.6 ?
C50 C49 H49 120.6 ?
C51 C50 C49 120.7(9) ?
C51 C50 H50 119.6 ?
C49 C50 H50 119.6 ?
C52 C51 C50 120.9(9) ?
C52 C51 H51 119.6 ?
C50 C51 H51 119.6 ?
C51 C52 C53 118.7(10) ?
C51 C52 H52 120.7 ?
C53 C52 H52 120.7 ?
C52 C53 C48 119.9(9) ?
C52 C53 C54 131.0(9) ?
C48 C53 C54 109.1(8) ?
C59 C54 C55 119.6(9) ?
C59 C54 C53 109.4(8) ?
C55 C54 C53 131.1(9) ?
C56 C55 C54 119.8(10) ?
C56 C55 H55 120.1 ?
C54 C55 H55 120.1 ?
C55 C56 C57 120.1(9) ?
C55 C56 H56 119.9 ?
C57 C56 H56 119.9 ?
C56 C57 C58 121.6(9) ?
C56 C57 H57 119.2 ?
C58 C57 H57 119.2 ?
C59 C58 C57 117.5(9) ?
C59 C58 H58 121.3 ?
C57 C58 H58 121.3 ?
C58 C59 C54 121.4(8) ?
C58 C59 C47 128.8(8) ?
C54 C59 C47 109.8(7) ?
C1' O1' C6' 114.0(6) ?
C13' O2' C2' 119.8(6) ?
C3' O3' C20' 111.2(6) ?
C30' O4' C4' 113.0(6) ?
C5' O5' C1' 112.4(5) ?
C9' O7' C12' 116.7(6) ?
C28' O8' C27' 117.6(6) ?
C30' O10' C31' 115.8(6) ?
C36' O11' C35' 116.3(8) ?
C38A O13' C33' 118.8(9) ?
C33' O13' C38B 109.0(8) ?
C45' O14' C32' 117.0(7) ?
C45' O16' C46' 116.2(6) ?
N2' N1' C34' 107.8(8) y
N3' N2' N1' 171.3(12) y
O1' C1' O5' 107.6(6) ?
O1' C1' C2' 107.3(6) ?
O5' C1' C2' 109.9(6) ?
O1' C1' H1' 110.6 ?
O5' C1' H1' 110.6 ?
C2' C1' H1' 110.6 ?
O2' C2' C3' 107.5(6) ?
O2' C2' C1' 106.3(6) ?
C3' C2' C1' 114.0(6) ?
O2' C2' H2' 109.6 ?
C3' C2' H2' 109.6 ?
C1' C2' H2' 109.6 ?
O3' C3' C4' 113.9(6) ?
O3' C3' C2' 107.7(6) ?
C4' C3' C2' 110.7(6) ?
O3' C3' H3' 108.1 ?
C4' C3' H3' 108.1 ?
C2' C3' H3' 108.1 ?
O4' C4' C3' 110.8(6) ?
O4' C4' C5' 110.5(6) ?
C3' C4' C5' 105.9(6) ?
O4' C4' H4' 109.8 ?
C3' C4' H4' 109.8 ?
C5' C4' H4' 109.8 ?
O5' C5' C27' 106.8(6) ?
O5' C5' C4' 107.5(6) ?
C27' C5' C4' 116.6(6) ?
O5' C5' H5' 108.6 ?
C27' C5' H5' 108.6 ?
C4' C5' H5' 108.6 ?
C11' C6' C7' 121.5(8) ?
C11' C6' O1' 121.9(7) ?
C7' C6' O1' 116.6(7) ?
C8' C7' C6' 118.7(8) ?
C8' C7' H7' 120.6 ?
C6' C7' H7' 120.6 ?
C7' C8' C9' 120.1(8) ?
C7' C8' H8' 119.9 ?
C9' C8' H8' 119.9 ?
C10' C9' O7' 123.8(8) ?
C10' C9' C8' 121.2(8) ?
O7' C9' C8' 115.1(7) ?
C9' C10' C11' 118.2(8) ?
C9' C10' H10' 120.9 ?
C11' C10' H10' 120.9 ?
O7' C12' H12D 109.5 ?
O7' C12' H12E 109.5 ?
H12D C12' H12E 109.5 ?
O7' C12' H12F 109.5 ?
H12D C12' H12F 109.5 ?
H12E C12' H12F 109.5 ?
C6' C11' C10' 120.3(8) ?
C6' C11' H11' 119.9 ?
C10' C11' H11' 119.9 ?
O6' C13' O2' 123.6(8) ?
O6' C13' C14' 124.5(8) ?
O2' C13' C14' 112.0(8) ?
C19' C14' C15' 120.6(8) ?
C19' C14' C13' 117.5(8) ?
C15' C14' C13' 121.9(8) ?
C16' C15' C14' 119.3(8) ?
C16' C15' H15' 120.4 ?
C14' C15' H15' 120.4 ?
C15' C16' C17' 121.2(9) ?
C15' C16' H16' 119.4 ?
C17' C16' H16' 119.4 ?
C18' C17' C16' 119.6(9) ?
C18' C17' H17' 120.2 ?
C16' C17' H17' 120.2 ?
C17' C18' C19' 119.8(9) ?
C17' C18' H18' 120.1 ?
C19' C18' H18' 120.1 ?
C14' C19' C18' 119.5(9) ?
C14' C19' H19' 120.3 ?
C18' C19' H19' 120.3 ?
O3' C20' C21' 111.5(7) ?
O3' C20' H20C 109.3 ?
C21' C20' H20C 109.3 ?
O3' C20' H20D 109.3 ?
C21' C20' H20D 109.3 ?
H20C C20' H20D 108.0 ?
C22' C21' C26' 118.3(8) ?
C22' C21' C20' 121.6(8) ?
C26' C21' C20' 119.8(8) ?
C21' C22' C23' 121.7(8) ?
C21' C22' H22' 119.2 ?
C23' C22' H22' 119.2 ?
C24' C23' C22' 119.4(8) ?
C24' C23' H23' 120.3 ?
C22' C23' H23' 120.3 ?
C23' C24' C25' 120.3(9) ?
C23' C24' H24' 119.8 ?
C25' C24' H24' 119.8 ?
C26' C25' C24' 119.5(8) ?
C26' C25' H25' 120.3 ?
C24' C25' H25' 120.3 ?
C25' C26' C21' 120.8(8) ?
C25' C26' H26' 119.6 ?
C21' C26' H26' 119.6 ?
O8' C27' C5' 106.6(6) ?
O8' C27' H27C 110.4 ?
C5' C27' H27C 110.4 ?
O8' C27' H27D 110.4 ?
C5' C27' H27D 110.4 ?
H27C C27' H27D 108.6 ?
O9' C28' O8' 124.1(8) ?
O9' C28' C29' 127.3(8) ?
O8' C28' C29' 108.6(7) ?
C28' C29' Cl1' 111.4(6) ?
C28' C29' H29C 109.3 ?
Cl1' C29' H29C 109.3 ?
C28' C29' H29D 109.3 ?
Cl1' C29' H29D 109.4 ?
H29C C29' H29D 108.0 ?
O10' C30' O4' 112.6(6) ?
O10' C30' C34' 108.5(6) ?
O4' C30' C34' 108.9(7) ?
O10' C30' H30' 108.9 ?
O4' C30' H30' 108.9 ?
C34' C30' H30' 108.9 ?
O10' C31' C35' 107.1(7) ?
O10' C31' C32' 109.6(7) ?
C35' C31' C32' 112.0(7) ?
O10' C31' H31' 109.4 ?
C35' C31' H31' 109.4 ?
C32' C31' H31' 109.4 ?
O14' C32' C33' 107.1(7) ?
O14' C32' C31' 105.9(6) ?
C33' C32' C31' 111.3(6) ?
O14' C32' H32' 110.8 ?
C33' C32' H32' 110.8 ?
C31' C32' H32' 110.8 ?
O13' C33' C34' 108.0(7) ?
O13' C33' C32' 110.3(6) ?
C34' C33' C32' 109.4(7) ?
O13' C33' H33' 109.7 ?
C34' C33' H33' 109.7 ?
C32' C33' H33' 109.7 ?
N1' C34' C33' 111.6(7) ?
N1' C34' C30' 107.0(6) ?
C33' C34' C30' 110.9(7) ?
N1' C34' H34' 109.1 ?
C33' C34' H34' 109.1 ?
C30' C34' H34' 109.1 ?
O11' C35' C31' 110.0(6) ?
O11' C35' H35C 109.7 ?
C31' C35' H35C 109.7 ?
O11' C35' H35D 109.7 ?
C31' C35' H35D 109.7 ?
H35C C35' H35D 108.2 ?
O12' C36' O11' 123.2(10) ?
O12' C36' C37' 124.4(11) ?
O11' C36' C37' 112.3(10) ?
C36' C37' H37D 109.5 ?
C36' C37' H37E 109.5 ?
H37D C37' H37E 109.5 ?
C36' C37' H37F 109.5 ?
H37D C37' H37F 109.5 ?
H37E C37' H37F 109.5 ?
C44' C39' C40' 118.3(9) ?
C44' C39' C38A 131.3(14) ?
C40' C39' C38A 110.2(14) ?
C44' C39' C38B 105.1(15) ?
C40' C39' C38B 136.5(15) ?
C41' C40' C39' 119.9(9) ?
C41' C40' H40' 120.1 ?
C39' C40' H40' 120.1 ?
C42' C41' C40' 122.2(11) ?
C42' C41' H41' 118.9 ?
C40' C41' H41' 118.9 ?
C41' C42' C43' 118.1(12) ?
C41' C42' H42' 121.0 ?
C43' C42' H42' 121.0 ?
C42' C43' C44' 122.0(11) ?
C42' C43' H43' 119.0 ?
C44' C43' H43' 119.0 ?
C39' C44' C43' 119.5(10) ?
C39' C44' H44' 120.3 ?
C43' C44' H44' 120.3 ?
O15' C45' O16' 128.0(8) ?
O15' C45' O14' 125.9(9) ?
O16' C45' O14' 106.2(8) ?
O16' C46' C47' 109.0(6) ?
O16' C46' H46C 109.9 ?
C47' C46' H46C 109.9 ?
O16' C46' H46D 109.9 ?
C47' C46' H46D 109.9 ?
H46C C46' H46D 108.3 ?
C46' C47' C48' 113.4(7) ?
C46' C47' C59' 108.7(6) ?
C48' C47' C59' 102.4(7) ?
C46' C47' H47' 110.7 ?
C48' C47' H47' 110.7 ?
C59' C47' H47' 110.7 ?
C49' C48' C53' 121.2(9) ?
C49' C48' C47' 128.8(8) ?
C53' C48' C47' 110.0(7) ?
C48' C49' C50' 118.7(9) ?
C48' C49' H49' 120.7 ?
C50' C49' H49' 120.7 ?
C51' C50' C49' 119.2(9) ?
C51' C50' H50' 120.4 ?
C49' C50' H50' 120.4 ?
C52' C51' C50' 122.2(9) ?
C52' C51' H51' 118.9 ?
C50' C51' H51' 118.9 ?
C51' C52' C53' 118.6(9) ?
C51' C52' H52' 120.7 ?
C53' C52' H52' 120.7 ?
C52' C53' C48' 120.1(8) ?
C52' C53' C54' 131.0(9) ?
C48' C53' C54' 109.0(8) ?
C55' C54' C59' 119.3(9) ?
C55' C54' C53' 131.9(9) ?
C59' C54' C53' 108.7(8) ?
C56' C55' C54' 119.9(9) ?
C56' C55' H55' 120.0 ?
C54' C55' H55' 120.0 ?
C55' C56' C57' 120.4(9) ?
C55' C56' H56' 119.8 ?
C57' C56' H56' 119.8 ?
C56' C57' C58' 120.5(9) ?
C56' C57' H57' 119.8 ?
C58' C57' H57' 119.8 ?
C59' C58' C57' 119.1(9) ?
C59' C58' H58' 120.4 ?
C57' C58' H58' 120.4 ?
C58' C59' C54' 120.7(8) ?
C58' C59' C47' 129.7(8) ?
C54' C59' C47' 109.5(7) ?
O13' C38A C39' 108.0(11) ?
O13' C38A H38C 105.0(17) ?
C39' C38A H38C 106.4(18) ?
O13' C38A H38D 114.2(19) ?
C39' C38A H38D 115.6(18) ?
H38C C38A H38D 106.8(15) ?
O13' C38B C39' 104.2(12) ?
O13' C38B H38E 117(2) ?
C39' C38B H38E 114.8(17) ?
O13' C38B H38F 113.1(18) ?
C39' C38B H38F 110.6(18) ?
H38E C38B H38F 96.9(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C29 1.774(8) y
O1 C1 1.395(8) ?
O1 C6 1.404(9) ?
O2 C13 1.354(9) ?
O2 C2 1.444(8) ?
O3 C3 1.428(9) ?
O3 C20 1.450(9) ?
O4 C30 1.406(9) ?
O4 C4 1.435(8) y
O5 C1 1.418(9) ?
O5 C5 1.429(8) ?
O6 C13 1.199(9) ?
O7 C9 1.376(9) ?
O7 C12 1.419(10) ?
O8 C28 1.358(9) ?
O8 C27 1.461(9) ?
O9 C28 1.208(9) ?
O10 C30 1.411(9) ?
O10 C31 1.450(9) ?
O11 C36 1.340(11) ?
O11 C35 1.443(9) ?
O12 C36 1.196(11) ?
O13 C38 1.384(8) ?
O13 C33 1.432(9) ?
O14 C45 1.344(9) ?
O14 C32 1.452(9) ?
O15 C45 1.195(9) ?
O16 C45 1.318(10) ?
O16 C46 1.463(8) ?
N1 N2 1.248(10) y
N1 C34 1.468(10) y
N2 N3 1.146(10) y
C1 C2 1.516(10) ?
C1 H1 1.0000 ?
C2 C3 1.520(10) ?
C2 H2 1.0000 ?
C3 C4 1.529(10) ?
C3 H3 1.0000 ?
C4 C5 1.511(10) ?
C4 H4 1.0000 ?
C5 C27 1.516(10) ?
C5 H5 1.0000 ?
C6 C11 1.369(11) ?
C6 C7 1.376(11) ?
C7 C8 1.388(11) ?
C7 H7 0.9500 ?
C8 C9 1.378(11) ?
C8 H8 0.9500 ?
C9 C10 1.367(11) ?
C10 C11 1.400(11) ?
C10 H10 0.9500 ?
C11 H11 0.9500 ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C12 H12C 0.9800 ?
C13 C14 1.491(11) ?
C14 C19 1.388(11) ?
C14 C15 1.410(11) ?
C15 C16 1.362(11) ?
C15 H15 0.9500 ?
C16 C17 1.370(12) ?
C16 H16 0.9500 ?
C17 C18 1.380(11) ?
C17 H17 0.9500 ?
C18 C19 1.387(11) ?
C18 H18 0.9500 ?
C19 H19 0.9500 ?
C20 C21 1.519(11) ?
C20 H20A 0.9900 ?
C20 H20B 0.9900 ?
C21 C22 1.390(11) ?
C21 C26 1.396(12) ?
C22 C23 1.389(12) ?
C22 H22 0.9500 ?
C23 C24 1.384(13) ?
C23 H23 0.9500 ?
C24 C25 1.364(13) ?
C24 H24 0.9500 ?
C25 C26 1.393(12) ?
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C27 H27A 0.9900 ?
C27 H27B 0.9900 ?
C28 C29 1.490(11) ?
C29 H29A 0.9900 ?
C29 H29B 0.9900 ?
C30 C34 1.532(10) ?
C30 H30 1.0000 ?
C31 C35 1.523(10) ?
C31 C32 1.532(11) ?
C31 H31 1.0000 ?
C32 C33 1.519(11) ?
C32 H32 1.0000 ?
C33 C34 1.514(11) ?
C33 H33 1.0000 ?
C34 H34 1.0000 ?
C35 H35A 0.9900 ?
C35 H35B 0.9900 ?
C36 C37 1.507(13) ?
C37 H37A 0.9800 ?
C37 H37B 0.9800 ?
C37 H37C 0.9800 ?
C38 C39 1.531(11) ?
C38 H38A 0.9900 ?
C38 H38B 0.9900 ?
C39 C40 1.353(12) ?
C39 C44 1.380(11) ?
C40 C41 1.376(12) ?
C40 H40 0.9500 ?
C41 C42 1.365(13) ?
C41 H41 0.9500 ?
C42 C43 1.381(13) ?
C42 H42 0.9500 ?
C43 C44 1.393(11) ?
C43 H43 0.9500 ?
C44 H44 0.9500 ?
C46 C47 1.493(11) ?
C46 H46A 0.9900 ?
C46 H46B 0.9900 ?
C47 C48 1.528(11) ?
C47 C59 1.528(11) ?
C47 H47 1.0000 ?
C48 C49 1.368(11) ?
C48 C53 1.407(11) ?
C49 C50 1.397(12) ?
C49 H49 0.9500 ?
C50 C51 1.386(13) ?
C50 H50 0.9500 ?
C51 C52 1.383(13) ?
C51 H51 0.9500 ?
C52 C53 1.397(12) ?
C52 H52 0.9500 ?
C53 C54 1.455(12) ?
C54 C59 1.396(11) ?
C54 C55 1.403(12) ?
C55 C56 1.355(12) ?
C55 H55 0.9500 ?
C56 C57 1.387(12) ?
C56 H56 0.9500 ?
C57 C58 1.407(12) ?
C57 H57 0.9500 ?
C58 C59 1.371(11) ?
C58 H58 0.9500 ?
Cl1' C29' 1.781(7) y
O1' C1' 1.395(8) ?
O1' C6' 1.417(9) ?
O2' C13' 1.351(9) ?
O2' C2' 1.450(8) ?
O3' C3' 1.434(9) ?
O3' C20' 1.447(8) ?
O4' C30' 1.409(9) ?
O4' C4' 1.439(8) y
O5' C5' 1.422(8) ?
O5' C1' 1.434(9) ?
O6' C13' 1.205(9) ?
O7' C9' 1.382(9) ?
O7' C12' 1.420(9) ?
O8' C28' 1.353(9) ?
O8' C27' 1.460(8) ?
O9' C28' 1.208(9) ?
O10' C30' 1.414(9) ?
O10' C31' 1.446(9) ?
O11' C36' 1.330(12) ?
O11' C35' 1.443(9) ?
O12' C36' 1.207(12) ?
O13' C38A 1.432(15) ?
O13' C33' 1.437(9) ?
O13' C38B 1.506(18) ?
O14' C45' 1.352(9) ?
O14' C32' 1.458(9) ?
O15' C45' 1.183(9) ?
O16' C45' 1.333(10) ?
O16' C46' 1.460(8) ?
N1' N2' 1.214(12) y
N1' C34' 1.476(10) y
N2' N3' 1.218(12) y
C1' C2' 1.523(10) ?
C1' H1' 1.0000 ?
C2' C3' 1.521(10) ?
C2' H2' 1.0000 ?
C3' C4' 1.513(10) ?
C3' H3' 1.0000 ?
C4' C5' 1.530(10) ?
C4' H4' 1.0000 ?
C5' C27' 1.512(10) ?
C5' H5' 1.0000 ?
C6' C11' 1.358(10) ?
C6' C7' 1.385(10) ?
C7' C8' 1.377(10) ?
C7' H7' 0.9500 ?
C8' C9' 1.386(11) ?
C8' H8' 0.9500 ?
C9' C10' 1.377(11) ?
C10' C11' 1.403(10) ?
C10' H10' 0.9500 ?
C12' H12D 0.9800 ?
C12' H12E 0.9800 ?
C12' H12F 0.9800 ?
C11' H11' 0.9500 ?
C13' C14' 1.490(11) ?
C14' C19' 1.376(11) ?
C14' C15' 1.399(11) ?
C15' C16' 1.374(11) ?
C15' H15' 0.9500 ?
C16' C17' 1.389(12) ?
C16' H16' 0.9500 ?
C17' C18' 1.381(11) ?
C17' H17' 0.9500 ?
C18' C19' 1.413(11) ?
C18' H18' 0.9500 ?
C19' H19' 0.9500 ?
C20' C21' 1.506(11) ?
C20' H20C 0.9900 ?
C20' H20D 0.9900 ?
C21' C22' 1.361(10) ?
C21' C26' 1.392(11) ?
C22' C23' 1.397(11) ?
C22' H22' 0.9500 ?
C23' C24' 1.359(11) ?
C23' H23' 0.9500 ?
C24' C25' 1.389(11) ?
C24' H24' 0.9500 ?
C25' C26' 1.383(11) ?
C25' H25' 0.9500 ?
C26' H26' 0.9500 ?
C27' H27C 0.9900 ?
C27' H27D 0.9900 ?
C28' C29' 1.492(11) ?
C29' H29C 0.9900 ?
C29' H29D 0.9900 ?
C30' C34' 1.522(10) ?
C30' H30' 1.0000 ?
C31' C35' 1.514(11) ?
C31' C32' 1.531(11) ?
C31' H31' 1.0000 ?
C32' C33' 1.509(11) ?
C32' H32' 1.0000 ?
C33' C34' 1.494(11) ?
C33' H33' 1.0000 ?
C34' H34' 1.0000 ?
C35' H35C 0.9900 ?
C35' H35D 0.9900 ?
C36' C37' 1.503(13) ?
C37' H37D 0.9800 ?
C37' H37E 0.9800 ?
C37' H37F 0.9800 ?
C39' C44' 1.357(12) ?
C39' C40' 1.389(12) ?
C39' C38A 1.533(16) ?
C39' C38B 1.534(17) ?
C40' C41' 1.378(13) ?
C40' H40' 0.9500 ?
C41' C42' 1.321(15) ?
C41' H41' 0.9500 ?
C42' C43' 1.365(16) ?
C42' H42' 0.9500 ?
C43' C44' 1.384(13) ?
C43' H43' 0.9500 ?
C44' H44' 0.9500 ?
C46' C47' 1.509(11) ?
C46' H46C 0.9900 ?
C46' H46D 0.9900 ?
C47' C48' 1.519(11) ?
C47' C59' 1.526(10) ?
C47' H47' 1.0000 ?
C48' C49' 1.363(11) ?
C48' C53' 1.404(11) ?
C49' C50' 1.413(12) ?
C49' H49' 0.9500 ?
C50' C51' 1.387(12) ?
C50' H50' 0.9500 ?
C51' C52' 1.365(12) ?
C51' H51' 0.9500 ?
C52' C53' 1.388(12) ?
C52' H52' 0.9500 ?
C53' C54' 1.464(11) ?
C54' C55' 1.402(12) ?
C54' C59' 1.412(11) ?
C55' C56' 1.376(12) ?
C55' H55' 0.9500 ?
C56' C57' 1.394(12) ?
C56' H56' 0.9500 ?
C57' C58' 1.403(11) ?
C57' H57' 0.9500 ?
C58' C59' 1.375(11) ?
C58' H58' 0.9500 ?
C38A H38C 1.07(3) ?
C38A H38D 0.93(3) ?
C38B H38E 1.05(2) ?
C38B H38F 1.12(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 O6' . 1.00 2.32 3.265(10) 157 yes
C1' H1' O6 1_655 1.00 2.33 3.276(10) 157 yes
C4 H4 O8' 1_455 1.00 2.56 3.512(9) 159 yes
C4' H4' O8 . 1.00 2.55 3.508(9) 160 yes
C27 H27A O10' . 0.99 2.63 3.507(10) 147.9 yes
C29 H29A O9' . 0.99 2.33 3.258(11) 156 yes
C29' H29C O9 1_655 0.99 2.35 3.273(8) 154 yes
C34' H34' O13 . 1.00 2.54 3.529(7) 172 yes
C35 H35B O14' 1_455 0.99 2.49 3.476(7) 174 yes
C35' H35D O14 . 0.99 2.63 3.569(10) 158.1 yes
C44 H44 Cg1 1_455 0.95 2.91 3.849(10) 171 yes
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_publ_flag
C6 O1 C1 O5 -92.1(7) ?
C6 O1 C1 C2 149.3(6) ?
C5 O5 C1 O1 -176.0(6) ?
C5 O5 C1 C2 -59.0(8) ?
C13 O2 C2 C1 115.1(7) ?
C13 O2 C2 C3 -123.2(7) ?
O1 C1 C2 O2 -76.6(7) ?
O5 C1 C2 O2 166.0(6) ?
O1 C1 C2 C3 165.7(6) ?
O5 C1 C2 C3 48.4(9) ?
C20 O3 C3 C2 -109.5(7) ?
C20 O3 C3 C4 127.8(6) ?
O2 C2 C3 O3 70.6(7) ?
C1 C2 C3 O3 -172.0(6) ?
O2 C2 C3 C4 -165.8(6) ?
C1 C2 C3 C4 -48.4(9) ?
C30 O4 C4 C5 -154.8(6) ?
C30 O4 C4 C3 88.9(7) y
O3 C3 C4 O4 -65.5(8) ?
C2 C3 C4 O4 172.7(6) ?
O3 C3 C4 C5 176.8(6) ?
C2 C3 C4 C5 55.0(8) ?
C1 O5 C5 C4 69.5(8) ?
C1 O5 C5 C27 -164.1(6) ?
O4 C4 C5 O5 175.7(5) ?
C3 C4 C5 O5 -64.9(7) ?
O4 C4 C5 C27 55.1(9) ?
C3 C4 C5 C27 174.5(7) ?
C1 O1 C6 C11 80.3(9) ?
C1 O1 C6 C7 -101.0(8) ?
C11 C6 C7 C8 -0.2(13) ?
O1 C6 C7 C8 -178.9(7) ?
C6 C7 C8 C9 -0.7(13) ?
C7 C8 C9 C10 0.5(14) ?
C7 C8 C9 O7 179.1(8) ?
C12 O7 C9 C10 -4.2(12) ?
C12 O7 C9 C8 177.2(8) ?
C8 C9 C10 C11 0.6(13) ?
O7 C9 C10 C11 -177.9(8) ?
C7 C6 C11 C10 1.3(12) ?
O1 C6 C11 C10 179.9(7) ?
C9 C10 C11 C6 -1.5(12) ?
C2 O2 C13 O6 -1.0(11) ?
C2 O2 C13 C14 179.5(6) ?
O6 C13 C14 C19 -6.8(12) ?
O2 C13 C14 C19 172.7(7) ?
O6 C13 C14 C15 170.1(9) ?
O2 C13 C14 C15 -10.4(11) ?
C19 C14 C15 C16 3.1(12) ?
C13 C14 C15 C16 -173.8(8) ?
C14 C15 C16 C17 -2.3(13) ?
C15 C16 C17 C18 0.1(14) ?
C16 C17 C18 C19 1.3(14) ?
C15 C14 C19 C18 -1.7(12) ?
C13 C14 C19 C18 175.3(8) ?
C17 C18 C19 C14 -0.5(14) ?
C3 O3 C20 C21 169.6(7) ?
O3 C20 C21 C22 86.6(10) ?
O3 C20 C21 C26 -97.4(9) ?
C26 C21 C22 C23 -1.5(13) ?
C20 C21 C22 C23 174.5(8) ?
C21 C22 C23 C24 0.6(15) ?
C22 C23 C24 C25 0.2(15) ?
C23 C24 C25 C26 0.1(15) ?
C24 C25 C26 C21 -1.0(14) ?
C22 C21 C26 C25 1.7(13) ?
C20 C21 C26 C25 -174.4(8) ?
C28 O8 C27 C5 -99.2(7) ?
O5 C5 C27 O8 62.4(8) ?
C4 C5 C27 O8 -176.2(6) ?
C27 O8 C28 O9 -15.3(11) ?
C27 O8 C28 C29 166.2(6) ?
O9 C28 C29 Cl1 -1.6(12) ?
O8 C28 C29 Cl1 176.8(5) ?
C4 O4 C30 O10 75.9(7) ?
C4 O4 C30 C34 -162.0(6) ?
C31 O10 C30 O4 60.0(8) y
C31 O10 C30 C34 -60.6(8) ?
C30 O10 C31 C35 -177.8(6) ?
C30 O10 C31 C32 60.0(8) ?
C45 O14 C32 C33 108.6(8) ?
C45 O14 C32 C31 -134.0(7) ?
O10 C31 C32 O14 -172.3(6) ?
C35 C31 C32 O14 69.4(9) ?
O10 C31 C32 C33 -56.4(9) ?
C35 C31 C32 C33 -174.8(7) ?
C38 O13 C33 C34 62.7(9) y
C38 O13 C33 C32 -64.6(9) ?
O14 C32 C33 O13 -58.5(8) ?
C31 C32 C33 O13 -173.3(7) ?
O14 C32 C33 C34 172.0(6) ?
C31 C32 C33 C34 57.2(9) ?
N2 N1 C34 C33 -72.2(10) ?
N2 N1 C34 C30 168.3(8) ?
O13 C33 C34 N1 56.6(9) ?
C32 C33 C34 N1 -174.5(6) ?
O13 C33 C34 C30 174.9(7) ?
C32 C33 C34 C30 -56.1(9) ?
O4 C30 C34 N1 55.2(8) ?
O10 C30 C34 N1 178.8(7) ?
O4 C30 C34 C33 -66.8(8) ?
O10 C30 C34 C33 56.8(9) ?
C36 O11 C35 C31 97.7(9) ?
O10 C31 C35 O11 75.3(8) ?
C32 C31 C35 O11 -165.5(7) ?
C35 O11 C36 O12 -4.6(13) ?
C35 O11 C36 C37 178.4(7) ?
C33 O13 C38 C39 -171.9(7) y
O13 C38 C39 C40 -24.3(12) y
O13 C38 C39 C44 157.6(8) ?
C44 C39 C40 C41 -0.7(15) ?
C38 C39 C40 C41 -178.8(9) ?
C39 C40 C41 C42 1.6(16) ?
C40 C41 C42 C43 -0.5(16) ?
C41 C42 C43 C44 -1.4(16) ?
C40 C39 C44 C43 -1.2(14) ?
C38 C39 C44 C43 176.9(8) ?
C42 C43 C44 C39 2.3(15) ?
C46 O16 C45 O15 0.4(12) ?
C46 O16 C45 O14 -177.1(6) ?
C32 O14 C45 O15 14.6(12) ?
C32 O14 C45 O16 -167.9(6) ?
C45 O16 C46 C47 128.0(7) ?
O16 C46 C47 C48 -68.4(9) ?
O16 C46 C47 C59 177.2(6) ?
C46 C47 C48 C49 63.1(11) ?
C59 C47 C48 C49 -177.8(8) ?
C46 C47 C48 C53 -116.2(8) ?
C59 C47 C48 C53 2.9(9) ?
C53 C48 C49 C50 2.9(12) ?
C47 C48 C49 C50 -176.4(8) ?
C48 C49 C50 C51 -1.3(13) ?
C49 C50 C51 C52 -0.7(14) ?
C50 C51 C52 C53 1.1(14) ?
C51 C52 C53 C48 0.4(13) ?
C51 C52 C53 C54 179.4(9) ?
C49 C48 C53 C52 -2.5(13) ?
C47 C48 C53 C52 176.9(8) ?
C49 C48 C53 C54 178.3(7) ?
C47 C48 C53 C54 -2.3(9) ?
C52 C53 C54 C59 -178.5(9) ?
C48 C53 C54 C59 0.6(10) ?
C52 C53 C54 C55 1.9(16) ?
C48 C53 C54 C55 -179.1(9) ?
C59 C54 C55 C56 -1.2(13) ?
C53 C54 C55 C56 178.4(9) ?
C54 C55 C56 C57 1.1(14) ?
C55 C56 C57 C58 -1.1(14) ?
C56 C57 C58 C59 1.1(13) ?
C57 C58 C59 C54 -1.2(12) ?
C57 C58 C59 C47 179.1(8) ?
C55 C54 C59 C58 1.3(13) ?
C53 C54 C59 C58 -178.4(7) ?
C55 C54 C59 C47 -179.0(7) ?
C53 C54 C59 C47 1.3(9) ?
C46 C47 C59 C58 -61.0(11) ?
C48 C47 C59 C58 177.1(8) ?
C46 C47 C59 C54 119.3(8) ?
C48 C47 C59 C54 -2.6(8) ?
C6' O1' C1' O5' -91.4(7) ?
C6' O1' C1' C2' 150.3(6) ?
C5' O5' C1' O1' -173.9(6) ?
C5' O5' C1' C2' -57.4(8) ?
C13' O2' C2' C3' -127.5(7) ?
C13' O2' C2' C1' 110.0(7) ?
O1' C1' C2' O2' -79.4(7) ?
O5' C1' C2' O2' 163.8(5) ?
O1' C1' C2' C3' 162.3(6) ?
O5' C1' C2' C3' 45.6(9) ?
C20' O3' C3' C4' 124.2(7) ?
C20' O3' C3' C2' -112.6(7) ?
O2' C2' C3' O3' 69.6(7) ?
C1' C2' C3' O3' -172.8(6) ?
O2' C2' C3' C4' -165.2(6) ?
C1' C2' C3' C4' -47.6(9) ?
C30' O4' C4' C3' 94.1(7) y
C30' O4' C4' C5' -148.8(6) ?
O3' C3' C4' O4' -62.3(8) ?
C2' C3' C4' O4' 176.1(6) ?
O3' C3' C4' C5' 177.8(6) ?
C2' C3' C4' C5' 56.3(8) ?
C1' O5' C5' C27' -164.4(6) ?
C1' O5' C5' C4' 69.9(8) ?
O4' C4' C5' O5' 172.8(5) ?
C3' C4' C5' O5' -67.1(7) ?
O4' C4' C5' C27' 53.1(9) ?
C3' C4' C5' C27' 173.1(7) ?
C1' O1' C6' C11' 83.6(9) ?
C1' O1' C6' C7' -96.8(8) ?
C11' C6' C7' C8' 0.1(12) ?
O1' C6' C7' C8' -179.6(7) ?
C6' C7' C8' C9' -0.9(12) ?
C12' O7' C9' C10' -6.0(11) ?
C12' O7' C9' C8' 174.7(7) ?
C7' C8' C9' C10' 1.0(12) ?
C7' C8' C9' O7' -179.7(7) ?
O7' C9' C10' C11' -179.5(7) ?
C8' C9' C10' C11' -0.3(12) ?
C7' C6' C11' C10' 0.7(12) ?
O1' C6' C11' C10' -179.7(7) ?
C9' C10' C11' C6' -0.5(12) ?
C2' O2' C13' O6' 0.9(11) ?
C2' O2' C13' C14' -179.9(6) ?
O6' C13' C14' C19' -9.2(12) ?
O2' C13' C14' C19' 171.6(7) ?
O6' C13' C14' C15' 169.3(8) ?
O2' C13' C14' C15' -9.9(11) ?
C19' C14' C15' C16' 3.1(13) ?
C13' C14' C15' C16' -175.3(8) ?
C14' C15' C16' C17' -1.6(13) ?
C15' C16' C17' C18' -0.4(13) ?
C16' C17' C18' C19' 1.1(13) ?
C15' C14' C19' C18' -2.4(13) ?
C13' C14' C19' C18' 176.0(8) ?
C17' C18' C19' C14' 0.4(13) ?
C3' O3' C20' C21' 163.6(6) ?
O3' C20' C21' C22' 105.5(9) ?
O3' C20' C21' C26' -80.4(9) ?
C26' C21' C22' C23' 0.1(12) ?
C20' C21' C22' C23' 174.3(8) ?
C21' C22' C23' C24' -0.8(13) ?
C22' C23' C24' C25' 0.3(13) ?
C23' C24' C25' C26' 1.0(13) ?
C24' C25' C26' C21' -1.8(13) ?
C22' C21' C26' C25' 1.3(12) ?
C20' C21' C26' C25' -173.1(8) ?
C28' O8' C27' C5' -98.9(7) ?
O5' C5' C27' O8' 61.6(8) ?
C4' C5' C27' O8' -178.3(6) ?
C27' O8' C28' O9' -15.5(11) ?
C27' O8' C28' C29' 166.0(6) ?
O9' C28' C29' Cl1' -4.2(11) ?
O8' C28' C29' Cl1' 174.2(5) ?
C31' O10' C30' O4' 61.5(8) y
C31' O10' C30' C34' -59.1(8) ?
C4' O4' C30' O10' 75.7(7) ?
C4' O4' C30' C34' -163.8(6) ?
C30' O10' C31' C35' 178.2(6) ?
C30' O10' C31' C32' 56.4(8) ?
C45' O14' C32' C33' 103.8(8) ?
C45' O14' C32' C31' -137.3(7) ?
O10' C31' C32' O14' -168.0(6) ?
C35' C31' C32' O14' 73.2(9) ?
O10' C31' C32' C33' -52.0(9) ?
C35' C31' C32' C33' -170.7(7) ?
C38A O13' C33' C34' -148.0(15) ?
C38B O13' C33' C34' -118.6(15) y
C38A O13' C33' C32' 92.4(15) ?
C38B O13' C33' C32' 121.9(14) ?
O14' C32' C33' O13' -72.0(8) ?
C31' C32' C33' O13' 172.7(7) ?
O14' C32' C33' C34' 169.4(6) ?
C31' C32' C33' C34' 54.1(9) ?
N2' N1' C34' C33' -91.5(9) ?
N2' N1' C34' C30' 147.0(8) ?
O13' C33' C34' N1' 63.7(9) ?
C32' C33' C34' N1' -176.3(6) ?
O13' C33' C34' C30' -177.2(7) ?
C32' C33' C34' C30' -57.1(9) ?
O10' C30' C34' N1' -179.8(7) ?
O4' C30' C34' N1' 57.3(9) ?
O10' C30' C34' C33' 58.4(9) ?
O4' C30' C34' C33' -64.5(9) ?
C36' O11' C35' C31' 99.2(9) ?
O10' C31' C35' O11' 71.6(8) ?
C32' C31' C35' O11' -168.2(7) ?
C35' O11' C36' O12' -4.9(14) ?
C35' O11' C36' C37' 179.0(7) ?
C44' C39' C40' C41' -0.1(14) ?
C38A C39' C40' C41' -175.8(11) ?
C38B C39' C40' C41' 174.6(13) ?
C39' C40' C41' C42' -0.9(16) ?
C40' C41' C42' C43' 0.5(18) ?
C41' C42' C43' C44' 0.8(19) ?
C40' C39' C44' C43' 1.3(15) ?
C38A C39' C44' C43' 175.9(13) ?
C38B C39' C44' C43' -174.9(11) ?
C42' C43' C44' C39' -1.7(17) ?
C46' O16' C45' O15' 3.3(13) ?
C46' O16' C45' O14' -177.1(6) ?
C32' O14' C45' O15' 15.4(13) ?
C32' O14' C45' O16' -164.2(6) ?
C45' O16' C46' C47' 116.1(8) ?
O16' C46' C47' C48' -67.0(9) ?
O16' C46' C47' C59' 179.9(6) ?
C46' C47' C48' C49' 67.3(11) ?
C59' C47' C48' C49' -175.8(8) ?
C46' C47' C48' C53' -110.8(8) ?
C59' C47' C48' C53' 6.1(9) ?
C53' C48' C49' C50' 3.2(12) ?
C47' C48' C49' C50' -174.7(8) ?
C48' C49' C50' C51' -2.9(13) ?
C49' C50' C51' C52' 0.9(14) ?
C50' C51' C52' C53' 0.8(13) ?
C51' C52' C53' C48' -0.5(12) ?
C51' C52' C53' C54' 179.8(8) ?
C49' C48' C53' C52' -1.6(12) ?
C47' C48' C53' C52' 176.7(7) ?
C49' C48' C53' C54' 178.2(7) ?
C47' C48' C53' C54' -3.5(9) ?
C52' C53' C54' C55' 1.5(15) ?
C48' C53' C54' C55' -178.3(9) ?
C52' C53' C54' C59' 178.9(9) ?
C48' C53' C54' C59' -0.9(9) ?
C59' C54' C55' C56' -1.3(12) ?
C53' C54' C55' C56' 175.8(8) ?
C54' C55' C56' C57' 0.1(13) ?
C55' C56' C57' C58' 1.6(13) ?
C56' C57' C58' C59' -2.2(13) ?
C57' C58' C59' C54' 1.0(12) ?
C57' C58' C59' C47' 178.7(8) ?
C55' C54' C59' C58' 0.8(12) ?
C53' C54' C59' C58' -177.0(7) ?
C55' C54' C59' C47' -177.3(7) ?
C53' C54' C59' C47' 4.9(9) ?
C46' C47' C59' C58' -64.3(11) ?
C48' C47' C59' C58' 175.5(8) ?
C46' C47' C59' C54' 113.6(8) ?
C48' C47' C59' C54' -6.6(8) ?
C33' O13' C38A C39' 149.3(12) y
C44' C39' C38A O13' -57(2) ?
C40' C39' C38A O13' 118.4(16) ?
C33' O13' C38B C39' 175.2(13) y
C44' C39' C38B O13' -100.1(17) ?
