#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/19/7101988.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_7101988
loop_
_publ_author_name
'Foster, Simon R'
'Pearce, Alice'
'Blake, Alexander J'
'Welham, Melanie J'
'Dowden, James'
_publ_section_title
;
 Novel octavalent cross-linker displays efficient trapping of
 protein-protein interactions.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2512
_journal_page_last               2514
_journal_paper_doi               10.1039/b701542a
_journal_year                    2007
_chemical_formula_moiety         'C112 H144 O40'
_chemical_formula_sum            'C112 H144 O40'
_chemical_formula_weight         2130.27
_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           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                91.283(2)
_cell_angle_beta                 91.879(2)
_cell_angle_gamma                102.979(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7830(8)
_cell_length_b                   15.3349(11)
_cell_length_c                   31.054(2)
_cell_measurement_reflns_used    14610
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.15
_cell_volume                     5462.3(6)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen et al., 2004); PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_sigmaI/netI    0.087
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            50321
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          1.12
_exptl_crystal_size_mid          1.12
_exptl_crystal_size_min          0.58
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.75
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1374
_refine_ls_number_reflns         24449
_refine_ls_number_restraints     358
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.131P)²+1.006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.203
_refine_ls_wR_factor_ref         0.235
_reflns_number_gt                15840
_reflns_number_total             24449
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b701542a.txt
_cod_data_source_block           acetho
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101988
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 0.0636(3) -0.0056(2) 0.43996(9) 0.0411(7) Uani 1 1 d U . .
H1A H 0.0124 -0.0640 0.4451 0.062 Uiso 1 1 calc R . .
H1B H 0.0574 0.0367 0.4634 0.062 Uiso 1 1 calc R . .
H1C H 0.1443 -0.0120 0.4388 0.062 Uiso 1 1 calc R . .
O2 O 0.02964(15) 0.02684(11) 0.40035(6) 0.0286(4) Uani 1 1 d U . .
C3 C 0.1014(2) 0.11119(16) 0.39110(8) 0.0273(5) Uani 1 1 d U . .
H3A H 0.1834 0.1060 0.3894 0.033 Uiso 1 1 calc R . .
H3B H 0.0974 0.1553 0.4145 0.033 Uiso 1 1 calc R . .
C4 C 0.0608(2) 0.14235(17) 0.34899(8) 0.0298(5) Uani 1 1 d U . .
H4A H -0.0241 0.1390 0.3492 0.036 Uiso 1 1 calc R . .
H4B H 0.1010 0.2054 0.3449 0.036 Uiso 1 1 calc R . .
O5 O 0.08566(15) 0.08695(12) 0.31455(6) 0.0303(4) Uani 1 1 d U . .
C6 C 0.0373(2) 0.1075(2) 0.27487(8) 0.0339(6) Uani 1 1 d U . .
H6A H 0.0648 0.1721 0.2695 0.041 Uiso 1 1 calc R . .
H6B H -0.0488 0.0939 0.2758 0.041 Uiso 1 1 calc R . .
C7 C 0.0738(2) 0.05304(18) 0.23920(8) 0.0313(6) Uani 1 1 d U . .
H7A H 0.0708 -0.0085 0.2489 0.038 Uiso 1 1 calc R . .
H7B H 0.0195 0.0493 0.2139 0.038 Uiso 1 1 calc R . .
O8 O 0.18815(15) 0.09328(11) 0.22763(6) 0.0283(4) Uani 1 1 d U . .
C9 C 0.2243(2) 0.04433(16) 0.19325(9) 0.0320(6) Uani 1 1 d U . .
H9A H 0.1646 0.0339 0.1694 0.038 Uiso 1 1 calc R . .
H9B H 0.2335 -0.0146 0.2033 0.038 Uiso 1 1 calc R . .
C10 C 0.3385(2) 0.09668(16) 0.17757(10) 0.0348(6) Uani 1 1 d U . .
H10A H 0.3939 0.1177 0.2023 0.042 Uiso 1 1 calc R . .
H10B H 0.3732 0.0586 0.1581 0.042 Uiso 1 1 calc R . .
O11 O 0.31507(16) 0.17180(11) 0.15485(6) 0.0334(4) Uani 1 1 d U . .
C12 C 0.4072(2) 0.22487(15) 0.13507(8) 0.0261(5) Uani 1 1 d U . .
C13 C 0.5185(2) 0.21015(16) 0.13457(9) 0.0319(6) Uani 1 1 d U . .
H13A H 0.5367 0.1612 0.1494 0.038 Uiso 1 1 calc R . .
C14 C 0.6043(2) 0.26770(15) 0.11219(8) 0.0265(5) Uani 1 1 d U . .
H14A H 0.6806 0.2570 0.1120 0.032 Uiso 1 1 calc R . .
C15 C 0.58145(19) 0.33953(14) 0.09034(7) 0.0184(4) Uani 1 1 d U . .
C16 C 0.4691(2) 0.35511(15) 0.09240(7) 0.0217(5) Uani 1 1 d U . .
H16A H 0.4518 0.4056 0.0787 0.026 Uiso 1 1 calc R . .
C17 C 0.3827(2) 0.29844(15) 0.11399(8) 0.0239(5) Uani 1 1 d U . .
H17A H 0.3066 0.3096 0.1145 0.029 Uiso 1 1 calc R . .
C18 C 0.67742(18) 0.40192(13) 0.06635(7) 0.0173(4) Uani 1 1 d U . .
H18A H 0.7516 0.3824 0.0725 0.021 Uiso 1 1 calc R . .
C19 C 0.69285(18) 0.49618(13) 0.08579(7) 0.0168(4) Uani 1 1 d U . .
C20 C 0.63446(18) 0.55819(13) 0.06895(7) 0.0167(4) Uani 1 1 d U . .
H20A H 0.5889 0.5432 0.0429 0.020 Uiso 1 1 calc R . .
C21 C 0.64070(18) 0.64128(14) 0.08896(7) 0.0169(4) Uani 1 1 d U . .
C22 C 0.70640(19) 0.66192(14) 0.12756(7) 0.0202(5) Uani 1 1 d U . .
C23 C 0.7666(2) 0.60201(15) 0.14504(7) 0.0222(5) Uani 1 1 d U . .
H23A H 0.8117 0.6166 0.1712 0.027 Uiso 1 1 calc R . .
C24 C 0.75971(19) 0.52031(14) 0.12354(7) 0.0190(4) Uani 1 1 d U . .
O25 O 0.82106(13) 0.46043(10) 0.14074(5) 0.0219(3) Uani 1 1 d U . .
C26 C 0.9401(2) 0.48288(16) 0.13061(10) 0.0319(6) Uani 1 1 d U . .
H26A H 0.9836 0.5249 0.1533 0.038 Uiso 1 1 calc R . .
H26B H 0.9474 0.5146 0.1031 0.038 Uiso 1 1 calc R . .
C27 C 0.9959(2) 0.40429(17) 0.12664(8) 0.0272(5) Uani 1 1 d U . .
O28 O 1.09612(16) 0.41435(13) 0.11760(7) 0.0425(5) Uani 1 1 d U . .
O29 O 0.92565(17) 0.32602(13) 0.13145(8) 0.0489(6) Uani 1 1 d U . .
C30 C 0.9796(3) 0.2492(2) 0.12691(17) 0.0717(12) Uani 1 1 d U . .
H30A H 1.0367 0.2601 0.1038 0.086 Uiso 1 1 calc R . .
H30B H 0.9191 0.1949 0.1186 0.086 Uiso 1 1 calc R . .
C31 C 1.0388(5) 0.2349(3) 0.16767(17) 0.0971(18) Uani 1 1 d U . .
H31A H 1.0748 0.1836 0.1641 0.146 Uiso 1 1 calc R . .
H31B H 0.9819 0.2231 0.1904 0.146 Uiso 1 1 calc R . .
H31C H 1.0992 0.2886 0.1757 0.146 Uiso 1 1 calc R . .
O32 O 0.70909(15) 0.74496(11) 0.14596(5) 0.0272(4) Uani 1 1 d U . .
C33 C 0.7331(3) 0.75434(18) 0.19098(8) 0.0352(6) Uani 1 1 d U . .
H33A H 0.8059 0.7348 0.1982 0.042 Uiso 1 1 calc R . .
H33B H 0.6689 0.7159 0.2062 0.042 Uiso 1 1 calc R . .
C34 C 0.7462(3) 0.8507(2) 0.20562(10) 0.0463(8) Uani 1 1 d U . .
O35 O 0.7677(3) 0.8726(2) 0.24284(8) 0.0932(11) Uani 1 1 d U . .
O36 O 0.73217(19) 0.90487(13) 0.17467(7) 0.0446(5) Uani 1 1 d U . .
C37 C 0.7426(4) 0.9982(2) 0.18817(15) 0.0770(13) Uani 1 1 d U . .
H37A H 0.6823 1.0024 0.2091 0.092 Uiso 1 1 calc R . .
H37B H 0.8201 1.0223 0.2024 0.092 Uiso 1 1 calc R . .
C38 C 0.7280(4) 1.0493(2) 0.15088(15) 0.0707(12) Uani 1 1 d U . .
H38A H 0.7335 1.1118 0.1598 0.106 Uiso 1 1 calc R . .
H38B H 0.6515 1.0247 0.1368 0.106 Uiso 1 1 calc R . .
H38C H 0.7892 1.0461 0.1307 0.106 Uiso 1 1 calc R . .
C39 C 0.65722(18) 0.39797(13) 0.01753(7) 0.0161(4) Uani 1 1 d U . .
C40 C 0.73959(18) 0.44908(14) -0.00886(7) 0.0181(4) Uani 1 1 d U . .
C41 C 0.72471(18) 0.44635(14) -0.05344(7) 0.0191(4) Uani 1 1 d U . .
H41A H 0.7821 0.4810 -0.0707 0.023 Uiso 1 1 calc R . .
C42 C 0.62388(19) 0.39171(14) -0.07244(7) 0.0188(4) Uani 1 1 d U . .
C43 C 0.53764(18) 0.34092(13) -0.04761(7) 0.0164(4) Uani 1 1 d U . .
C44 C 0.55830(18) 0.34453(13) -0.00323(7) 0.0164(4) Uani 1 1 d U . .
H44A H 0.5018 0.3086 0.0139 0.020 Uiso 1 1 calc R . .
O45 O 0.83872(13) 0.50108(10) 0.01194(5) 0.0216(3) Uani 1 1 d U . .
C46 C 0.90539(19) 0.56957(15) -0.01259(8) 0.0215(5) Uani 1 1 d U . .
H46A H 0.8539 0.6049 -0.0261 0.026 Uiso 1 1 calc R . .
H46B H 0.9435 0.5427 -0.0358 0.026 Uiso 1 1 calc R . .
C47 C 0.9964(2) 0.62960(15) 0.01651(8) 0.0233(5) Uani 1 1 d U . .
O48 O 1.01611(16) 0.61926(12) 0.05384(6) 0.0339(4) Uani 1 1 d U . .
O49 O 1.05570(16) 0.69625(12) -0.00639(6) 0.0338(4) Uani 1 1 d U . .
C50 C 1.1529(2) 0.75780(18) 0.01594(10) 0.0377(7) Uani 1 1 d U . .
H50A H 1.2019 0.7242 0.0322 0.045 Uiso 1 1 calc R . .
H50B H 1.1240 0.7975 0.0364 0.045 Uiso 1 1 calc R . .
C51 C 1.2218(3) 0.81160(19) -0.01787(11) 0.0435(7) Uani 1 1 d U . .
H51A H 1.2885 0.8542 -0.0042 0.065 Uiso 1 1 calc R . .
H51B H 1.1722 0.8444 -0.0337 0.065 Uiso 1 1 calc R . .
H51C H 1.2498 0.7715 -0.0379 0.065 Uiso 1 1 calc R . .
O52 O 0.60162(14) 0.38377(11) -0.11613(5) 0.0247(4) Uani 1 1 d U . .
C53 C 0.6795(2) 0.43982(18) -0.14239(8) 0.0341(6) Uani 1 1 d U . .
H53A H 0.7594 0.4309 -0.1372 0.041 Uiso 1 1 calc R . .
H53B H 0.6799 0.5033 -0.1357 0.041 Uiso 1 1 calc R . .
C54 C 0.6402(2) 0.41645(17) -0.18885(8) 0.0311(6) Uani 1 1 d U . .
O55 O 0.56136(17) 0.35726(13) -0.20114(6) 0.0387(5) Uani 1 1 d U . .
O56 O 0.71218(19) 0.47203(14) -0.21376(6) 0.0471(5) Uani 1 1 d U . .
C57 C 0.6944(3) 0.4547(2) -0.26017(9) 0.0466(8) Uani 1 1 d U . .
H57A H 0.7222 0.5110 -0.2755 0.056 Uiso 1 1 calc R . .
H57B H 0.6102 0.4326 -0.2674 0.056 Uiso 1 1 calc R . .
C58 C 0.7598(3) 0.3860(2) -0.27456(10) 0.0479(8) Uani 1 1 d U . .
H58A H 0.7469 0.3746 -0.3057 0.072 Uiso 1 1 calc R . .
H58B H 0.7319 0.3303 -0.2594 0.072 Uiso 1 1 calc R . .
H58C H 0.8433 0.4086 -0.2679 0.072 Uiso 1 1 calc R . .
C59 C 0.42465(18) 0.29182(14) -0.07053(7) 0.0171(4) Uani 1 1 d U . .
H59A H 0.4466 0.2579 -0.0956 0.020 Uiso 1 1 calc R . .
C60 C 0.34799(18) 0.22352(14) -0.04285(7) 0.0187(4) Uani 1 1 d U . .
C61 C 0.3463(2) 0.13266(15) -0.04880(8) 0.0246(5) Uani 1 1 d U . .
H61A H 0.3912 0.1143 -0.0707 0.030 Uiso 1 1 calc R . .
C62 C 0.2807(2) 0.06919(16) -0.02355(9) 0.0296(5) Uani 1 1 d U . .
H62A H 0.2815 0.0078 -0.0279 0.035 Uiso 1 1 calc R . .
C63 C 0.2131(2) 0.09436(16) 0.00833(8) 0.0269(5) Uani 1 1 d U . .
C64 C 0.2133(2) 0.18442(17) 0.01485(8) 0.0282(5) Uani 1 1 d U . .
H64A H 0.1684 0.2027 0.0368 0.034 Uiso 1 1 calc R . .
C65 C 0.2800(2) 0.24741(15) -0.01104(8) 0.0247(5) Uani 1 1 d U . .
H65A H 0.2789 0.3088 -0.0068 0.030 Uiso 1 1 calc R . .
O66 O 0.14747(16) 0.02512(12) 0.03034(6) 0.0367(5) Uani 1 1 d U . .
C67 C 0.0759(2) 0.0475(2) 0.06304(10) 0.0408(7) Uani 1 1 d U . .
H67A H 0.0286 0.0882 0.0516 0.049 Uiso 1 1 calc R . .
H67B H 0.1251 0.0783 0.0878 0.049 Uiso 1 1 calc R . .
C68 C -0.0025(2) -0.0372(2) 0.07742(11) 0.0464(8) Uani 1 1 d U . .
H68A H -0.0640 -0.0222 0.0952 0.056 Uiso 1 1 calc R . .
H68B H -0.0408 -0.0729 0.0519 0.056 Uiso 1 1 calc R . .
O69 O 0.06060(16) -0.08813(13) 0.10143(6) 0.0384(5) Uani 1 1 d U . .
C70 C -0.0146(3) -0.1705(2) 0.11198(15) 0.0684(12) Uani 1 1 d U . .
H70A H -0.0402 -0.2078 0.0855 0.082 Uiso 1 1 calc R . .
H70B H -0.0846 -0.1589 0.1257 0.082 Uiso 1 1 calc R . .
C71 C 0.0497(4) -0.2184(3) 0.14215(15) 0.0801(14) Uani 1 1 d U . .
H71A H 0.0395 -0.2814 0.1319 0.096 Uiso 1 1 calc R . .
H71B H 0.1339 -0.1899 0.1425 0.096 Uiso 1 1 calc R . .
O72 O 0.0103(2) -0.21628(18) 0.18248(8) 0.0629(7) Uani 1 1 d U . .
C73 C 0.0749(3) -0.2529(3) 0.21399(13) 0.0648(10) Uani 1 1 d U . .
H73A H 0.1508 -0.2108 0.2206 0.078 Uiso 1 1 calc R . .
H73B H 0.0903 -0.3099 0.2027 0.078 Uiso 1 1 calc R . .
C74 C 0.0075(3) -0.2691(3) 0.25385(12) 0.0711(11) Uani 1 1 d U . .
H74A H 0.0592 -0.2781 0.2783 0.085 Uiso 1 1 calc R . .
H74B H -0.0254 -0.2168 0.2610 0.085 Uiso 1 1 calc R . .
O75 O -0.0839(2) -0.34655(19) 0.24670(8) 0.0674(7) Uani 1 1 d U . .
C76 C -0.1552(5) -0.3674(4) 0.28388(13) 0.0952(15) Uani 1 1 d U . .
H76A H -0.2166 -0.4212 0.2774 0.143 Uiso 1 1 calc R . .
H76B H -0.1907 -0.3171 0.2908 0.143 Uiso 1 1 calc R . .
H76C H -0.1065 -0.3780 0.3085 0.143 Uiso 1 1 calc R . .
C1' C 0.4349(3) -0.4412(2) 0.78398(11) 0.0599(9) Uani 1 1 d U . .
H1'A H 0.3743 -0.4950 0.7765 0.090 Uiso 1 1 calc R . .
H1'B H 0.3993 -0.3955 0.7970 0.090 Uiso 1 1 calc R . .
H1'C H 0.4920 -0.4562 0.8045 0.090 Uiso 1 1 calc R . .
O2' O 0.4915(2) -0.40757(14) 0.74607(7) 0.0502(6) Uani 1 1 d U . .
C3' C 0.5790(3) -0.3297(2) 0.75489(10) 0.0472(8) Uani 1 1 d U . .
H3'A H 0.6375 -0.3431 0.7758 0.057 Uiso 1 1 calc R . .
H3'B H 0.5440 -0.2831 0.7681 0.057 Uiso 1 1 calc R . .
C4' C 0.6374(3) -0.2952(2) 0.71523(10) 0.0444(7) Uani 1 1 d U . .
H4'A H 0.7077 -0.2479 0.7231 0.053 Uiso 1 1 calc R . .
H4'B H 0.6625 -0.3442 0.6997 0.053 Uiso 1 1 calc R . .
O5' O 0.56156(16) -0.25969(13) 0.68798(7) 0.0384(5) Uani 1 1 d U . .
C6' C 0.6206(2) -0.20921(18) 0.65427(9) 0.0361(6) Uani 1 1 d U . .
H6'A H 0.6474 -0.2491 0.6333 0.043 Uiso 1 1 calc R . .
H6'B H 0.6893 -0.1645 0.6661 0.043 Uiso 1 1 calc R . .
C7' C 0.5351(2) -0.1632(2) 0.63276(10) 0.0400(7) Uani 1 1 d U . .
H7'A H 0.4755 -0.2079 0.6159 0.048 Uiso 1 1 calc R . .
H7'B H 0.4950 -0.1354 0.6550 0.048 Uiso 1 1 calc R . .
O8' O 0.59263(15) -0.09641(12) 0.60498(6) 0.0307(4) Uani 1 1 d U . .
C9' C 0.5114(2) -0.05450(19) 0.58386(10) 0.0353(6) Uani 1 1 d U . .
H9'A H 0.4554 -0.0416 0.6048 0.042 Uiso 1 1 calc R . .
H9'B H 0.4672 -0.0954 0.5610 0.042 Uiso 1 1 calc R . .
C10' C 0.5734(2) 0.03160(18) 0.56426(9) 0.0328(6) Uani 1 1 d U . .
H10C H 0.5159 0.0657 0.5542 0.039 Uiso 1 1 calc R . .
H10D H 0.6271 0.0690 0.5861 0.039 Uiso 1 1 calc R . .
O11' O 0.63718(15) 0.01035(11) 0.52887(6) 0.0291(4) Uani 1 1 d U . .
C12' C 0.70193(19) 0.08138(15) 0.50754(8) 0.0219(5) Uani 1 1 d U . .
C13' C 0.7672(2) 0.05834(15) 0.47451(8) 0.0255(5) Uani 1 1 d U . .
H13B H 0.7657 -0.0029 0.4683 0.031 Uiso 1 1 calc R . .
C14' C 0.8343(2) 0.12417(14) 0.45058(8) 0.0220(5) Uani 1 1 d U . .
H14B H 0.8780 0.1074 0.4279 0.026 Uiso 1 1 calc R . .
C15' C 0.83929(18) 0.21460(14) 0.45898(7) 0.0170(4) Uani 1 1 d U . .
C16' C 0.7726(2) 0.23623(15) 0.49203(8) 0.0239(5) Uani 1 1 d U . .
H16B H 0.7736 0.2974 0.4981 0.029 Uiso 1 1 calc R . .
C17' C 0.7043(2) 0.17084(16) 0.51654(8) 0.0258(5) Uani 1 1 d U . .
H17B H 0.6599 0.1873 0.5391 0.031 Uiso 1 1 calc R . .
C18' C 0.91277(18) 0.28449(13) 0.43132(7) 0.0170(4) Uani 1 1 d U . .
H18B H 0.9307 0.2517 0.4051 0.020 Uiso 1 1 calc R . .
C19' C 0.84603(18) 0.35210(14) 0.41547(7) 0.0169(4) Uani 1 1 d U . .
C20' C 0.86080(18) 0.43831(13) 0.43371(7) 0.0165(4) Uani 1 1 d U . .
H20B H 0.9133 0.4550 0.4579 0.020 Uiso 1 1 calc R . .
C21' C 0.80169(18) 0.50074(13) 0.41788(7) 0.0172(4) Uani 1 1 d U . .
C22' C 0.7244(2) 0.47440(15) 0.38294(8) 0.0224(5) Uani 1 1 d U . .
C23' C 0.7056(2) 0.38886(15) 0.36395(8) 0.0266(5) Uani 1 1 d U . .
H23B H 0.6516 0.3718 0.3402 0.032 Uiso 1 1 calc R . .
C24' C 0.7676(2) 0.32896(14) 0.38042(8) 0.0220(5) Uani 1 1 d U . .
O25' O 0.75213(16) 0.24208(11) 0.36451(6) 0.0301(4) Uani 1 1 d U . .
C26' C 0.7268(2) 0.22938(16) 0.31968(8) 0.0297(6) Uani 1 1 d U . .
H26C H 0.7884 0.2692 0.3038 0.036 Uiso 1 1 calc R . .
H26D H 0.6517 0.2454 0.3125 0.036 Uiso 1 1 calc R . .
C27' C 0.7197(2) 0.13326(18) 0.30585(9) 0.0334(6) Uani 1 1 d U . .
O28' O 0.6951(3) 0.10935(17) 0.26900(7) 0.0722(8) Uani 1 1 d U . .
O29' O 0.73988(16) 0.08083(11) 0.33672(6) 0.0327(4) Uani 1 1 d U . .
C30' C 0.7352(3) -0.01180(19) 0.32379(11) 0.0484(8) Uani 1 1 d U . .
H30C H 0.7960 -0.0143 0.3028 0.058 Uiso 1 1 calc R . .
H30D H 0.6582 -0.0390 0.3098 0.058 Uiso 1 1 calc R . .
C31' C 0.7544(3) -0.0619(2) 0.36248(13) 0.0553(9) Uani 1 1 d U . .
H31D H 0.7518 -0.1243 0.3541 0.083 Uiso 1 1 calc R . .
H31E H 0.6934 -0.0598 0.3829 0.083 Uiso 1 1 calc R . .
H31F H 0.8308 -0.0347 0.3761 0.083 Uiso 1 1 calc R . .
O32' O 0.66632(15) 0.53673(11) 0.36752(6) 0.0306(4) Uani 1 1 d U . .
C33' C 0.5465(2) 0.50471(17) 0.35644(9) 0.0311(6) Uani 1 1 d U A .
H33C H 0.5139 0.4526 0.3741 0.037 Uiso 1 1 calc R . .
H33D H 0.5369 0.4849 0.3257 0.037 Uiso 1 1 calc R . .
C34' C 0.4820(2) 0.57730(19) 0.36409(11) 0.0429(7) Uani 1 1 d DU . .
O35' O 0.37801(17) 0.56340(14) 0.36429(7) 0.0450(5) Uani 1 1 d U A .
O36' O 0.5533(2) 0.65663(18) 0.37823(11) 0.0348(11) Uani 0.654(8) 1 d PDU A 1
O36" O 0.5451(7) 0.6582(4) 0.3479(3) 0.069(3) Uiso 0.346(8) 1 d PDU A 2
C37' C 0.4933(4) 0.7357(3) 0.38431(15) 0.0787(12) Uani 1 1 d DU . .
H37C H 0.4179 0.7151 0.3982 0.094 Uiso 1 1 calc R A 1
H37D H 0.5432 0.7832 0.4031 0.094 Uiso 1 1 calc R A 1
C38' C 0.4749(4) 0.7699(4) 0.34320(18) 0.1020(18) Uani 1 1 d DU A .
H38D H 0.4366 0.8200 0.3465 0.153 Uiso 1 1 calc R . .
H38E H 0.4253 0.7226 0.3249 0.153 Uiso 1 1 calc R . .
H38F H 0.5500 0.7906 0.3298 0.153 Uiso 1 1 calc R . .
C39' C 1.02969(18) 0.33313(13) 0.45188(7) 0.0164(4) Uani 1 1 d U . .
C40' C 1.11635(19) 0.37771(14) 0.42549(7) 0.0185(4) Uani 1 1 d U . .
C41' C 1.21907(19) 0.43202(15) 0.44295(8) 0.0213(5) Uani 1 1 d U . .
H41B H 1.2769 0.4626 0.4246 0.026 Uiso 1 1 calc R . .
C42' C 1.23642(18) 0.44114(14) 0.48750(7) 0.0190(4) Uani 1 1 d U . .
C43' C 1.15278(18) 0.39568(13) 0.51525(7) 0.0165(4) Uani 1 1 d U . .
C44' C 1.05179(18) 0.34175(13) 0.49637(7) 0.0164(4) Uani 1 1 d U . .
H44B H 0.9952 0.3093 0.5146 0.020 Uiso 1 1 calc R . .
O45' O 1.10002(14) 0.36224(10) 0.38148(5) 0.0240(4) Uani 1 1 d U . .
C46' C 1.0844(3) 0.43520(17) 0.35693(8) 0.0330(6) Uani 1 1 d U . .
H46C H 1.1571 0.4826 0.3581 0.040 Uiso 1 1 calc R . .
H46D H 1.0214 0.4607 0.3688 0.040 Uiso 1 1 calc R . .
C47' C 1.0530(3) 0.40287(18) 0.31108(9) 0.0353(6) Uani 1 1 d U . .
O48' O 1.0727(3) 0.33801(15) 0.29450(7) 0.0622(7) Uani 1 1 d U . .
O49' O 1.0000(2) 0.45967(15) 0.29117(7) 0.0513(6) Uani 1 1 d U . .
C50' C 0.9710(3) 0.4429(2) 0.24477(10) 0.0544(9) Uani 1 1 d U . .
H50C H 1.0349 0.4219 0.2309 0.065 Uiso 1 1 calc R . .
H50D H 0.9638 0.4994 0.2314 0.065 Uiso 1 1 calc R . .
C51' C 0.8590(4) 0.3739(3) 0.23724(12) 0.0764(13) Uani 1 1 d U . .
H51D H 0.8415 0.3646 0.2062 0.115 Uiso 1 1 calc R . .
H51E H 0.7956 0.3948 0.2508 0.115 Uiso 1 1 calc R . .
H51F H 0.8668 0.3174 0.2498 0.115 Uiso 1 1 calc R . .
O52' O 1.33682(13) 0.49174(11) 0.50709(5) 0.0239(4) Uani 1 1 d U . .
C53' C 1.4005(2) 0.56317(15) 0.48359(8) 0.0253(5) Uani 1 1 d U . .
H53C H 1.3467 0.5959 0.4695 0.030 Uiso 1 1 calc R . .
H53D H 1.4441 0.5398 0.4610 0.030 Uiso 1 1 calc R . .
C54' C 1.4839(2) 0.62496(17) 0.51469(9) 0.0311(6) Uani 1 1 d U . .
O55' O 1.50111(16) 0.61262(13) 0.55186(6) 0.0386(5) Uani 1 1 d U . .
O56' O 1.5393(2) 0.69582(14) 0.49365(7) 0.0561(7) Uani 1 1 d U . .
C57' C 1.6302(4) 0.7598(3) 0.51896(13) 0.0840(16) Uani 1 1 d U . .
H57C H 1.5947 0.8031 0.5348 0.101 Uiso 1 1 calc R . .
H57D H 1.6683 0.7275 0.5403 0.101 Uiso 1 1 calc R . .
C58' C 1.7137(3) 0.8060(2) 0.49090(15) 0.0677(12) Uani 1 1 d U . .
H58D H 1.7737 0.8493 0.5076 0.102 Uiso 1 1 calc R . .
H58E H 1.6754 0.8375 0.4698 0.102 Uiso 1 1 calc R . .
H58F H 1.7500 0.7630 0.4758 0.102 Uiso 1 1 calc R . .
C59' C 1.17659(18) 0.40332(13) 0.56392(7) 0.0171(4) Uani 1 1 d U . .
H59B H 1.2499 0.3823 0.5697 0.021 Uiso 1 1 calc R . .
C60' C 1.08104(19) 0.34225(13) 0.58843(7) 0.0171(4) Uani 1 1 d U . .
C61' C 1.0981(2) 0.26394(15) 0.60579(8) 0.0255(5) Uani 1 1 d U . .
H61B H 1.1721 0.2496 0.6036 0.031 Uiso 1 1 calc R . .
C62' C 1.0101(2) 0.20498(16) 0.62649(8) 0.0287(5) Uani 1 1 d U . .
H62B H 1.0240 0.1512 0.6379 0.034 Uiso 1 1 calc R . .
C63' C 0.9021(2) 0.22586(15) 0.63024(8) 0.0241(5) Uani 1 1 d U . .
C64' C 0.8830(2) 0.30515(15) 0.61349(8) 0.0231(5) Uani 1 1 d U . .
H64B H 0.8095 0.3200 0.6162 0.028 Uiso 1 1 calc R . .
C65' C 0.97149(19) 0.36226(14) 0.59293(7) 0.0211(5) Uani 1 1 d U . .
H65B H 0.9577 0.4162 0.5816 0.025 Uiso 1 1 calc R . .
O66' O 0.80866(15) 0.17350(11) 0.64969(6) 0.0311(4) Uani 1 1 d U . .
C67' C 0.8271(2) 0.09383(16) 0.66944(9) 0.0322(6) Uani 1 1 d U . .
H67C H 0.8917 0.1092 0.6915 0.039 Uiso 1 1 calc R . .
H67D H 0.8478 0.0529 0.6475 0.039 Uiso 1 1 calc R . .
C68' C 0.7162(2) 0.04963(16) 0.69002(8) 0.0308(6) Uani 1 1 d U . .
H68C H 0.6501 0.0419 0.6687 0.037 Uiso 1 1 calc R . .
H68D H 0.7218 -0.0103 0.6999 0.037 Uiso 1 1 calc R . .
O69' O 0.69672(15) 0.10330(11) 0.72570(6) 0.0283(4) Uani 1 1 d U . .
C70' C 0.5824(2) 0.0751(2) 0.74002(9) 0.0414(7) Uani 1 1 d U . .
H70C H 0.5695 0.0123 0.7491 0.050 Uiso 1 1 calc R . .
H70D H 0.5257 0.0779 0.7161 0.050 Uiso 1 1 calc R . .
C71' C 0.5636(3) 0.1340(2) 0.77727(10) 0.0474(8) Uani 1 1 d U . .
H71C H 0.6014 0.1971 0.7720 0.057 Uiso 1 1 calc R . .
H71D H 0.4792 0.1297 0.7802 0.057 Uiso 1 1 calc R . .
O72' O 0.61150(17) 0.10667(13) 0.81559(6) 0.0368(5) Uani 1 1 d U . .
C73' C 0.5930(3) 0.15824(18) 0.85199(9) 0.0403(7) Uani 1 1 d U . .
H73C H 0.5102 0.1620 0.8521 0.048 Uiso 1 1 calc R . .
H73D H 0.6416 0.2197 0.8506 0.048 Uiso 1 1 calc R . .
C74' C 0.6239(2) 0.11612(19) 0.89203(9) 0.0369(6) Uani 1 1 d U . .
H74C H 0.7028 0.1043 0.8901 0.044 Uiso 1 1 calc R . .
H74D H 0.6243 0.1571 0.9171 0.044 Uiso 1 1 calc R . .
O75' O 0.54103(16) 0.03461(12) 0.89738(6) 0.0338(4) Uani 1 1 d U . .
C76' C 0.5645(3) -0.0094(2) 0.93489(11) 0.0519(8) Uani 1 1 d U . .
H76D H 0.5052 -0.0652 0.9371 0.078 Uiso 1 1 calc R . .
H76E H 0.5629 0.0294 0.9603 0.078 Uiso 1 1 calc R . .
H76F H 0.6416 -0.0231 0.9334 0.078 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'
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
O2 C1 H1A 109.5 . .
O2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C1 O2 C3 111.9(2) . .
O2 C3 C4 109.5(2) . .
O2 C3 H3A 109.8 . .
C4 C3 H3A 109.8 . .
O2 C3 H3B 109.8 . .
C4 C3 H3B 109.8 . .
H3A C3 H3B 108.2 . .
O5 C4 C3 109.4(2) . .
O5 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
O5 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
C6 O5 C4 111.17(19) . .
O5 C6 C7 109.3(2) . .
O5 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
O5 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
O8 C7 C6 109.7(2) . .
O8 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
O8 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C7 O8 C9 111.12(18) . .
O8 C9 C10 109.2(2) . .
O8 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
O8 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
O11 C10 C9 107.5(2) . .
O11 C10 H10A 110.2 . .
C9 C10 H10A 110.2 . .
O11 C10 H10B 110.2 . .
C9 C10 H10B 110.2 . .
H10A C10 H10B 108.5 . .
C12 O11 C10 116.74(19) . .
O11 C12 C13 125.1(2) . .
O11 C12 C17 115.6(2) . .
C13 C12 C17 119.3(2) . .
C12 C13 C14 119.7(2) . .
C12 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
C15 C14 C13 122.0(2) . .
C15 C14 H14A 119.0 . .
C13 C14 H14A 119.0 . .
C14 C15 C16 117.5(2) . .
C14 C15 C18 120.9(2) . .
C16 C15 C18 121.60(19) . .
C17 C16 C15 121.3(2) . .
C17 C16 H16A 119.3 . .
C15 C16 H16A 119.3 . .
C16 C17 C12 120.1(2) . .
C16 C17 H17A 120.0 . .
C12 C17 H17A 120.0 . .
C19 C18 C39 112.86(17) . .
C19 C18 C15 108.11(17) . .
C39 C18 C15 113.99(17) . .
C19 C18 H18A 107.2 . .
C39 C18 H18A 107.2 . .
C15 C18 H18A 107.2 . .
C24 C19 C20 117.59(19) . .
C24 C19 C18 119.78(19) . .
C20 C19 C18 122.42(19) . .
C21 C20 C19 122.2(2) . .
C21 C20 H20A 118.9 . .
C19 C20 H20A 118.9 . .
C20 C21 C22 118.3(2) . .
C20 C21 C59 121.80(19) . 2_665
C22 C21 C59 119.86(18) . 2_665
O32 C22 C23 123.3(2) . .
O32 C22 C21 115.7(2) . .
C23 C22 C21 120.9(2) . .
C22 C23 C24 118.8(2) . .
C22 C23 H23A 120.6 . .
C24 C23 H23A 120.6 . .
C19 C24 C23 122.1(2) . .
C19 C24 O25 118.98(19) . .
C23 C24 O25 119.0(2) . .
C24 O25 C26 111.87(17) . .
O25 C26 C27 114.45(19) . .
O25 C26 H26A 108.6 . .
C27 C26 H26A 108.6 . .
O25 C26 H26B 108.6 . .
C27 C26 H26B 108.6 . .
H26A C26 H26B 107.6 . .
O28 C27 O29 124.0(2) . .
O28 C27 C26 120.9(2) . .
O29 C27 C26 115.0(2) . .
C27 O29 C30 115.0(2) . .
O29 C30 C31 110.3(4) . .
O29 C30 H30A 109.6 . .
C31 C30 H30A 109.6 . .
O29 C30 H30B 109.6 . .
C31 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C22 O32 C33 116.20(19) . .
O32 C33 C34 110.1(2) . .
O32 C33 H33A 109.6 . .
C34 C33 H33A 109.6 . .
O32 C33 H33B 109.6 . .
C34 C33 H33B 109.6 . .
H33A C33 H33B 108.2 . .
O35 C34 O36 125.2(3) . .
O35 C34 C33 120.3(3) . .
O36 C34 C33 114.5(2) . .
C34 O36 C37 115.5(3) . .
C38 C37 O36 109.0(3) . .
C38 C37 H37A 109.9 . .
O36 C37 H37A 109.9 . .
C38 C37 H37B 109.9 . .
O36 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C44 C39 C40 116.6(2) . .
C44 C39 C18 122.86(18) . .
C40 C39 C18 120.53(18) . .
O45 C40 C41 121.54(19) . .
O45 C40 C39 116.35(19) . .
C41 C40 C39 122.09(19) . .
C40 C41 C42 118.78(19) . .
C40 C41 H41A 120.6 . .
C42 C41 H41A 120.6 . .
O52 C42 C41 123.21(19) . .
O52 C42 C43 115.28(18) . .
C41 C42 C43 121.5(2) . .
C44 C43 C42 117.27(19) . .
C44 C43 C59 124.61(18) . .
C42 C43 C59 117.94(19) . .
C43 C44 C39 123.69(19) . .
C43 C44 H44A 118.2 . .
C39 C44 H44A 118.2 . .
C40 O45 C46 115.88(17) . .
O45 C46 C47 109.26(19) . .
O45 C46 H46A 109.8 . .
C47 C46 H46A 109.8 . .
O45 C46 H46B 109.8 . .
C47 C46 H46B 109.8 . .
H46A C46 H46B 108.3 . .
O48 C47 O49 124.4(2) . .
O48 C47 C46 126.5(2) . .
O49 C47 C46 109.0(2) . .
C47 O49 C50 116.6(2) . .
O49 C50 C51 106.7(2) . .
O49 C50 H50A 110.4 . .
C51 C50 H50A 110.4 . .
O49 C50 H50B 110.4 . .
C51 C50 H50B 110.4 . .
H50A C50 H50B 108.6 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C42 O52 C53 117.69(17) . .
O52 C53 C54 108.1(2) . .
O52 C53 H53A 110.1 . .
C54 C53 H53A 110.1 . .
O52 C53 H53B 110.1 . .
C54 C53 H53B 110.1 . .
H53A C53 H53B 108.4 . .
O55 C54 O56 126.1(2) . .
O55 C54 C53 125.9(2) . .
O56 C54 C53 108.0(2) . .
C54 O56 C57 116.1(2) . .
O56 C57 C58 110.1(3) . .
O56 C57 H57A 109.6 . .
C58 C57 H57A 109.6 . .
O56 C57 H57B 109.6 . .
C58 C57 H57B 109.6 . .
H57A C57 H57B 108.2 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C43 C59 C60 113.63(18) . .
C43 C59 C21 110.21(16) . 2_665
C60 C59 C21 112.07(17) . 2_665
C43 C59 H59A 106.8 . .
C60 C59 H59A 106.8 . .
C21 C59 H59A 106.8 2_665 .
C65 C60 C61 117.6(2) . .
C65 C60 C59 122.81(19) . .
C61 C60 C59 119.54(19) . .
C62 C61 C60 121.2(2) . .
C62 C61 H61A 119.4 . .
C60 C61 H61A 119.4 . .
C61 C62 C63 120.4(2) . .
C61 C62 H62A 119.8 . .
C63 C62 H62A 119.8 . .
O66 C63 C64 125.1(2) . .
O66 C63 C62 115.4(2) . .
C64 C63 C62 119.4(2) . .
C65 C64 C63 119.2(2) . .
C65 C64 H64A 120.4 . .
C63 C64 H64A 120.4 . .
C60 C65 C64 122.1(2) . .
C60 C65 H65A 119.0 . .
C64 C65 H65A 119.0 . .
C63 O66 C67 117.5(2) . .
O66 C67 C68 108.6(3) . .
O66 C67 H67A 110.0 . .
C68 C67 H67A 110.0 . .
O66 C67 H67B 110.0 . .
C68 C67 H67B 110.0 . .
H67A C67 H67B 108.4 . .
O69 C68 C67 111.1(2) . .
O69 C68 H68A 109.4 . .
C67 C68 H68A 109.4 . .
O69 C68 H68B 109.4 . .
C67 C68 H68B 109.4 . .
H68A C68 H68B 108.0 . .
C68 O69 C70 109.5(2) . .
O69 C70 C71 108.8(3) . .
O69 C70 H70A 109.9 . .
C71 C70 H70A 109.9 . .
O69 C70 H70B 109.9 . .
C71 C70 H70B 109.9 . .
H70A C70 H70B 108.3 . .
O72 C71 C70 110.9(3) . .
O72 C71 H71A 109.5 . .
C70 C71 H71A 109.5 . .
O72 C71 H71B 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 108.1 . .
C71 O72 C73 114.2(3) . .
O72 C73 C74 109.4(3) . .
O72 C73 H73A 109.8 . .
C74 C73 H73A 109.8 . .
O72 C73 H73B 109.8 . .
C74 C73 H73B 109.8 . .
H73A C73 H73B 108.2 . .
O75 C74 C73 108.6(3) . .
O75 C74 H74A 110.0 . .
C73 C74 H74A 110.0 . .
O75 C74 H74B 110.0 . .
C73 C74 H74B 110.0 . .
H74A C74 H74B 108.4 . .
C74 O75 C76 112.6(3) . .
O75 C76 H76A 109.5 . .
O75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
O75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O2' C1' H1'A 109.5 . .
O2' C1' H1'B 109.5 . .
H1'A C1' H1'B 109.5 . .
O2' C1' H1'C 109.5 . .
H1'A C1' H1'C 109.5 . .
H1'B C1' H1'C 109.5 . .
C3' O2' C1' 111.9(3) . .
O2' C3' C4' 111.5(3) . .
O2' C3' H3'A 109.3 . .
C4' C3' H3'A 109.3 . .
O2' C3' H3'B 109.3 . .
C4' C3' H3'B 109.3 . .
H3'A C3' H3'B 108.0 . .
O5' C4' C3' 110.8(3) . .
O5' C4' H4'A 109.5 . .
C3' C4' H4'A 109.5 . .
O5' C4' H4'B 109.5 . .
C3' C4' H4'B 109.5 . .
H4'A C4' H4'B 108.1 . .
C4' O5' C6' 112.6(2) . .
O5' C6' C7' 106.8(2) . .
O5' C6' H6'A 110.4 . .
C7' C6' H6'A 110.4 . .
O5' C6' H6'B 110.4 . .
C7' C6' H6'B 110.4 . .
H6'A C6' H6'B 108.6 . .
O8' C7' C6' 110.7(2) . .
O8' C7' H7'A 109.5 . .
C6' C7' H7'A 109.5 . .
O8' C7' H7'B 109.5 . .
C6' C7' H7'B 109.5 . .
H7'A C7' H7'B 108.1 . .
C9' O8' C7' 110.70(19) . .
O8' C9' C10' 110.6(2) . .
O8' C9' H9'A 109.5 . .
C10' C9' H9'A 109.5 . .
O8' C9' H9'B 109.5 . .
C10' C9' H9'B 109.5 . .
H9'A C9' H9'B 108.1 . .
O11' C10' C9' 108.6(2) . .
O11' C10' H10C 110.0 . .
C9' C10' H10C 110.0 . .
O11' C10' H10D 110.0 . .
C9' C10' H10D 110.0 . .
H10C C10' H10D 108.3 . .
C12' O11' C10' 116.78(19) . .
O11' C12' C13' 115.2(2) . .
O11' C12' C17' 124.9(2) . .
C13' C12' C17' 119.8(2) . .
C14' C13' C12' 120.2(2) . .
C14' C13' H13B 119.9 . .
C12' C13' H13B 119.9 . .
C13' C14' C15' 121.4(2) . .
C13' C14' H14B 119.3 . .
C15' C14' H14B 119.3 . .
C16' C15' C14' 117.4(2) . .
C16' C15' C18' 122.99(19) . .
C14' C15' C18' 119.55(19) . .
C15' C16' C17' 122.0(2) . .
C15' C16' H16B 119.0 . .
C17' C16' H16B 119.0 . .
C12' C17' C16' 119.1(2) . .
C12' C17' H17B 120.5 . .
C16' C17' H17B 120.5 . .
C19' C18' C15' 112.04(17) . .
C19' C18' C39' 109.77(16) . .
C15' C18' C39' 115.24(18) . .
C19' C18' H18B 106.4 . .
C15' C18' H18B 106.4 . .
C39' C18' H18B 106.4 . .
C24' C19' C20' 117.5(2) . .
C24' C19' C18' 119.11(18) . .
C20' C19' C18' 123.38(19) . .
C21' C20' C19' 122.7(2) . .
C21' C20' H20B 118.6 . .
C19' C20' H20B 118.6 . .
C22' C21' C20' 117.56(19) . .
C22' C21' C59' 119.72(19) . 2_766
C20' C21' C59' 122.66(19) . 2_766
O32' C22' C21' 117.08(19) . .
O32' C22' C23' 121.1(2) . .
C21' C22' C23' 121.8(2) . .
C24' C23' C22' 118.7(2) . .
C24' C23' H23B 120.6 . .
C22' C23' H23B 120.6 . .
O25' C24' C19' 115.6(2) . .
O25' C24' C23' 122.7(2) . .
C19' C24' C23' 121.6(2) . .
C24' O25' C26' 115.71(19) . .
O25' C26' C27' 110.6(2) . .
O25' C26' H26C 109.5 . .
C27' C26' H26C 109.5 . .
O25' C26' H26D 109.5 . .
C27' C26' H26D 109.5 . .
H26C C26' H26D 108.1 . .
O28' C27' O29' 124.8(3) . .
O28' C27' C26' 120.0(3) . .
O29' C27' C26' 115.3(2) . .
C27' O29' C30' 116.0(2) . .
O29' C30' C31' 108.8(2) . .
O29' C30' H30C 109.9 . .
C31' C30' H30C 109.9 . .
O29' C30' H30D 109.9 . .
C31' C30' H30D 109.9 . .
H30C C30' H30D 108.3 . .
C30' C31' H31D 109.5 . .
C30' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C30' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
C22' O32' C33' 116.17(18) . .
O32' C33' C34' 110.0(2) . .
O32' C33' H33C 109.7 . .
C34' C33' H33C 109.7 . .
O32' C33' H33D 109.7 . .
C34' C33' H33D 109.7 . .
H33C C33' H33D 108.2 . .
O35' C34' O36' 123.0(3) . .
O35' C34' O36" 119.3(4) . .
O35' C34' C33' 122.9(3) . .
O36' C34' C33' 113.1(2) . .
O36" C34' C33' 109.6(4) . .
C34' O36' C37' 115.7(3) . .
C38' C37' O36' 108.4(4) . .
C38' C37' H37C 110.0 . .
O36' C37' H37C 110.0 . .
O36" C37' H37C 119.1 . .
C38' C37' H37D 110.0 . .
O36' C37' H37D 110.0 . .
O36" C37' H37D 125.8 . .
H37C C37' H37D 108.4 . .
C37' C38' H38D 109.5 . .
C37' C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
C37' C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C44' C39' C40' 117.67(19) . .
C44' C39' C18' 123.13(18) . .
C40' C39' C18' 118.98(19) . .
O45' C40' C41' 120.82(19) . .
O45' C40' C39' 117.91(19) . .
C41' C40' C39' 121.2(2) . .
C42' C41' C40' 119.4(2) . .
C42' C41' H41B 120.3 . .
C40' C41' H41B 120.3 . .
O52' C42' C41' 122.76(19) . .
O52' C42' C43' 115.9(2) . .
C41' C42' C43' 121.25(19) . .
C44' C43' C42' 117.3(2) . .
C44' C43' C59' 122.49(18) . .
C42' C43' C59' 120.15(18) . .
C43' C44' C39' 123.08(19) . .
C43' C44' H44B 118.5 . .
C39' C44' H44B 118.5 . .
C40' O45' C46' 116.45(18) . .
O45' C46' C47' 108.7(2) . .
O45' C46' H46C 109.9 . .
C47' C46' H46C 109.9 . .
O45' C46' H46D 109.9 . .
C47' C46' H46D 109.9 . .
H46C C46' H46D 108.3 . .
O48' C47' O49' 124.3(3) . .
O48' C47' C46' 126.2(3) . .
O49' C47' C46' 109.4(2) . .
C47' O49' C50' 117.2(2) . .
O49' C50' C51' 111.2(3) . .
O49' C50' H50C 109.4 . .
C51' C50' H50C 109.4 . .
O49' C50' H50D 109.4 . .
C51' C50' H50D 109.4 . .
H50C C50' H50D 108.0 . .
C50' C51' H51D 109.5 . .
C50' C51' H51E 109.5 . .
H51D C51' H51E 109.5 . .
C50' C51' H51F 109.5 . .
H51D C51' H51F 109.5 . .
H51E C51' H51F 109.5 . .
C42' O52' C53' 117.02(18) . .
O52' C53' C54' 108.1(2) . .
O52' C53' H53C 110.1 . .
C54' C53' H53C 110.1 . .
O52' C53' H53D 110.1 . .
C54' C53' H53D 110.1 . .
H53C C53' H53D 108.4 . .
O55' C54' O56' 124.5(2) . .
O55' C54' C53' 126.5(2) . .
O56' C54' C53' 109.0(2) . .
C54' O56' C57' 115.7(3) . .
C58' C57' O56' 109.3(3) . .
C58' C57' H57C 109.8 . .
O56' C57' H57C 109.8 . .
C58' C57' H57D 109.8 . .
O56' C57' H57D 109.8 . .
H57C C57' H57D 108.3 . .
C57' C58' H58D 109.5 . .
C57' C58' H58E 109.5 . .
H58D C58' H58E 109.5 . .
C57' C58' H58F 109.5 . .
H58D C58' H58F 109.5 . .
H58E C58' H58F 109.5 . .
C43' C59' C21' 113.52(17) . 2_766
C43' C59' C60' 112.48(17) . .
C21' C59' C60' 110.26(17) 2_766 .
C43' C59' H59B 106.7 . .
C21' C59' H59B 106.7 2_766 .
C60' C59' H59B 106.7 . .
C61' C60' C65' 117.5(2) . .
C61' C60' C59' 121.24(19) . .
C65' C60' C59' 121.27(19) . .
C60' C61' C62' 122.2(2) . .
C60' C61' H61B 118.9 . .
C62' C61' H61B 118.9 . .
C63' C62' C61' 119.3(2) . .
C63' C62' H62B 120.3 . .
C61' C62' H62B 120.3 . .
O66' C63' C62' 124.9(2) . .
O66' C63' C64' 115.5(2) . .
C62' C63' C64' 119.7(2) . .
C65' C64' C63' 119.9(2) . .
C65' C64' H64B 120.0 . .
C63' C64' H64B 120.0 . .
C64' C65' C60' 121.5(2) . .
C64' C65' H65B 119.3 . .
C60' C65' H65B 119.3 . .
C63' O66' C67' 116.98(19) . .
O66' C67' C68' 107.8(2) . .
O66' C67' H67C 110.1 . .
C68' C67' H67C 110.1 . .
O66' C67' H67D 110.1 . .
C68' C67' H67D 110.1 . .
H67C C67' H67D 108.5 . .
O69' C68' C67' 109.6(2) . .
O69' C68' H68C 109.8 . .
C67' C68' H68C 109.8 . .
O69' C68' H68D 109.8 . .
C67' C68' H68D 109.8 . .
H68C C68' H68D 108.2 . .
C70' O69' C68' 111.3(2) . .
O69' C70' C71' 110.2(2) . .
O69' C70' H70C 109.6 . .
C71' C70' H70C 109.6 . .
O69' C70' H70D 109.6 . .
C71' C70' H70D 109.6 . .
H70C C70' H70D 108.1 . .
O72' C71' C70' 109.6(2) . .
O72' C71' H71C 109.7 . .
C70' C71' H71C 109.7 . .
O72' C71' H71D 109.7 . .
C70' C71' H71D 109.7 . .
H71C C71' H71D 108.2 . .
C71' O72' C73' 112.0(2) . .
O72' C73' C74' 109.7(2) . .
O72' C73' H73C 109.7 . .
C74' C73' H73C 109.7 . .
O72' C73' H73D 109.7 . .
C74' C73' H73D 109.7 . .
H73C C73' H73D 108.2 . .
O75' C74' C73' 109.2(2) . .
O75' C74' H74C 109.8 . .
C73' C74' H74C 109.8 . .
O75' C74' H74D 109.8 . .
C73' C74' H74D 109.8 . .
H74C C74' H74D 108.3 . .
C76' O75' C74' 112.6(2) . .
O75' C76' H76D 109.5 . .
O75' C76' H76E 109.5 . .
H76D C76' H76E 109.5 . .
O75' C76' H76F 109.5 . .
H76D C76' H76F 109.5 . .
H76E C76' H76F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.416(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C3 1.418(3) .
C3 C4 1.502(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O5 1.429(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
O5 C6 1.412(3) .
C6 C7 1.504(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O8 1.412(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
O8 C9 1.422(3) .
C9 C10 1.506(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O11 1.438(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O11 C12 1.374(3) .
C12 C13 1.380(4) .
C12 C17 1.397(3) .
C13 C14 1.399(3) .
C13 H13A 0.9500 .
C14 C15 1.379(3) .
C14 H14A 0.9500 .
C15 C16 1.401(3) .
C15 C18 1.533(3) .
C16 C17 1.383(3) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C19 1.524(3) .
C18 C39 1.525(3) .
C18 H18A 1.0000 .
C19 C24 1.386(3) .
C19 C20 1.394(3) .
C20 C21 1.391(3) .
C20 H20A 0.9500 .
C21 C22 1.396(3) .
C21 C59 1.525(3) 2_665
C22 O32 1.377(3) .
C22 C23 1.390(3) .
C23 C24 1.391(3) .
C23 H23A 0.9500 .
C24 O25 1.395(3) .
O25 C26 1.415(3) .
C26 C27 1.501(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O28 1.200(3) .
C27 O29 1.311(3) .
O29 C30 1.465(4) .
C30 C31 1.470(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
O32 C33 1.415(3) .
C33 C34 1.509(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 O35 1.200(4) .
C34 O36 1.315(4) .
O36 C37 1.459(3) .
C37 C38 1.440(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C44 1.394(3) .
C39 C40 1.403(3) .
C40 O45 1.388(3) .
C40 C41 1.388(3) .
C41 C42 1.395(3) .
C41 H41A 0.9500 .
C42 O52 1.371(3) .
C42 C43 1.399(3) .
C43 C44 1.389(3) .
C43 C59 1.520(3) .
C44 H44A 0.9500 .
O45 C46 1.416(3) .
C46 C47 1.507(3) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 O48 1.196(3) .
C47 O49 1.335(3) .
O49 C50 1.455(3) .
C50 C51 1.495(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O52 C53 1.404(3) .
C53 C54 1.511(4) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 O55 1.189(3) .
C54 O56 1.339(3) .
O56 C57 1.459(3) .
C57 C58 1.507(4) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.523(3) .
C59 C21 1.525(3) 2_665
C59 H59A 1.0000 .
C60 C65 1.385(3) .
C60 C61 1.397(3) .
C61 C62 1.377(3) .
C61 H61A 0.9500 .
C62 C63 1.391(4) .
C62 H62A 0.9500 .
C63 O66 1.375(3) .
C63 C64 1.391(3) .
C64 C65 1.390(3) .
C64 H64A 0.9500 .
C65 H65A 0.9500 .
O66 C67 1.425(3) .
C67 C68 1.500(4) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 O69 1.403(3) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
O69 C70 1.422(3) .
C70 C71 1.492(5) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 O72 1.352(5) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
O72 C73 1.421(5) .
C73 C74 1.488(5) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 O75 1.420(5) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
O75 C76 1.450(5) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C1' O2' 1.422(4) .
C1' H1'A 0.9800 .
C1' H1'B 0.9800 .
C1' H1'C 0.9800 .
O2' C3' 1.406(3) .
C3' C4' 1.481(4) .
C3' H3'A 0.9900 .
C3' H3'B 0.9900 .
C4' O5' 1.414(3) .
C4' H4'A 0.9900 .
C4' H4'B 0.9900 .
O5' C6' 1.422(3) .
C6' C7' 1.502(4) .
C6' H6'A 0.9900 .
C6' H6'B 0.9900 .
C7' O8' 1.421(3) .
C7' H7'A 0.9900 .
C7' H7'B 0.9900 .
O8' C9' 1.419(3) .
C9' C10' 1.509(3) .
C9' H9'A 0.9900 .
C9' H9'B 0.9900 .
C10' O11' 1.424(3) .
C10' H10C 0.9900 .
C10' H10D 0.9900 .
O11' C12' 1.378(3) .
C12' C13' 1.388(3) .
C12' C17' 1.388(3) .
C13' C14' 1.382(3) .
C13' H13B 0.9500 .
C14' C15' 1.393(3) .
C14' H14B 0.9500 .
C15' C16' 1.391(3) .
C15' C18' 1.520(3) .
C16' C17' 1.395(3) .
C16' H16B 0.9500 .
C17' H17B 0.9500 .
C18' C19' 1.517(3) .
C18' C39' 1.524(3) .
C18' H18B 1.0000 .
C19' C24' 1.391(3) .
C19' C20' 1.398(3) .
C20' C21' 1.393(3) .
C20' H20B 0.9500 .
C21' C22' 1.386(3) .
C21' C59' 1.528(3) 2_766
C22' O32' 1.379(3) .
C22' C23' 1.394(3) .
C23' C24' 1.391(3) .
C23' H23B 0.9500 .
C24' O25' 1.381(3) .
O25' C26' 1.414(3) .
C26' C27' 1.509(3) .
C26' H26C 0.9900 .
C26' H26D 0.9900 .
C27' O28' 1.200(3) .
C27' O29' 1.314(3) .
O29' C30' 1.456(3) .
C30' C31' 1.479(5) .
C30' H30C 0.9900 .
C30' H30D 0.9900 .
C31' H31D 0.9800 .
C31' H31E 0.9800 .
C31' H31F 0.9800 .
O32' C33' 1.415(3) .
C33' C34' 1.501(4) .
C33' H33C 0.9900 .
C33' H33D 0.9900 .
C34' O35' 1.196(3) .
C34' O36' 1.368(4) .
C34' O36" 1.407(7) .
O36' C37' 1.546(5) .
O36" C37' 1.837(8) .
C37' C38' 1.419(5) .
C37' H37C 0.9900 .
C37' H37D 0.9900 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
C39' C44' 1.395(3) .
C39' C40' 1.396(3) .
C40' O45' 1.382(3) .
C40' C41' 1.392(3) .
C41' C42' 1.391(3) .
C41' H41B 0.9500 .
C42' O52' 1.375(3) .
C42' C43' 1.405(3) .
C43' C44' 1.391(3) .
C43' C59' 1.525(3) .
C44' H44B 0.9500 .
O45' C46' 1.410(3) .
C46' C47' 1.504(4) .
C46' H46C 0.9900 .
C46' H46D 0.9900 .
C47' O48' 1.182(3) .
C47' O49' 1.332(3) .
O49' C50' 1.473(4) .
C50' C51' 1.502(5) .
C50' H50C 0.9900 .
C50' H50D 0.9900 .
C51' H51D 0.9800 .
C51' H51E 0.9800 .
C51' H51F 0.9800 .
O52' C53' 1.413(3) .
C53' C54' 1.508(3) .
C53' H53C 0.9900 .
C53' H53D 0.9900 .
C54' O55' 1.192(3) .
C54' O56' 1.332(3) .
O56' C57' 1.472(4) .
C57' C58' 1.414(5) .
C57' H57C 0.9900 .
C57' H57D 0.9900 .
C58' H58D 0.9800 .
C58' H58E 0.9800 .
C58' H58F 0.9800 .
C59' C21' 1.528(3) 2_766
C59' C60' 1.529(3) .
C59' H59B 1.0000 .
C60' C61' 1.380(3) .
C60' C65' 1.403(3) .
C61' C62' 1.398(3) .
C61' H61B 0.9500 .
C62' C63' 1.388(3) .
C62' H62B 0.9500 .
C63' O66' 1.374(3) .
C63' C64' 1.394(3) .
C64' C65' 1.386(3) .
C64' H64B 0.9500 .
C65' H65B 0.9500 .
O66' C67' 1.435(3) .
C67' C68' 1.500(3) .
C67' H67C 0.9900 .
C67' H67D 0.9900 .
C68' O69' 1.421(3) .
C68' H68C 0.9900 .
C68' H68D 0.9900 .
O69' C70' 1.409(3) .
C70' C71' 1.504(4) .
C70' H70C 0.9900 .
C70' H70D 0.9900 .
C71' O72' 1.412(4) .
C71' H71C 0.9900 .
C71' H71D 0.9900 .
O72' C73' 1.416(3) .
C73' C74' 1.486(4) .
C73' H73C 0.9900 .
C73' H73D 0.9900 .
C74' O75' 1.420(3) .
C74' H74C 0.9900 .
C74' H74D 0.9900 .
O75' C76' 1.410(4) .
C76' H76D 0.9800 .
C76' H76E 0.9800 .
C76' H76F 0.9800 .
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_4
C1 O2 C3 C4 -179.6(2) . .
O2 C3 C4 O5 -69.4(2) . .
C3 C4 O5 C6 173.4(2) . .
C4 O5 C6 C7 175.5(2) . .
O5 C6 C7 O8 -80.2(3) . .
C6 C7 O8 C9 -178.7(2) . .
C7 O8 C9 C10 171.5(2) . .
O8 C9 C10 O11 -71.9(3) . .
C9 C10 O11 C12 -175.3(2) . .
C10 O11 C12 C13 1.7(4) . .
C10 O11 C12 C17 -178.7(2) . .
O11 C12 C13 C14 178.1(2) . .
C17 C12 C13 C14 -1.5(4) . .
C12 C13 C14 C15 0.0(4) . .
C13 C14 C15 C16 2.1(4) . .
C13 C14 C15 C18 179.5(2) . .
C14 C15 C16 C17 -2.7(3) . .
C18 C15 C16 C17 179.8(2) . .
C15 C16 C17 C12 1.3(3) . .
O11 C12 C17 C16 -178.8(2) . .
C13 C12 C17 C16 0.8(4) . .
C14 C15 C18 C19 -120.0(2) . .
C16 C15 C18 C19 57.4(3) . .
C14 C15 C18 C39 113.6(2) . .
C16 C15 C18 C39 -69.0(3) . .
C39 C18 C19 C24 -151.60(19) . .
C15 C18 C19 C24 81.4(2) . .
C39 C18 C19 C20 33.6(3) . .
C15 C18 C19 C20 -93.4(2) . .
C24 C19 C20 C21 -0.7(3) . .
C18 C19 C20 C21 174.19(19) . .
C19 C20 C21 C22 -1.1(3) . .
C19 C20 C21 C59 -179.28(18) . 2_665
C20 C21 C22 O32 -179.79(18) . .
C59 C21 C22 O32 -1.5(3) 2_665 .
C20 C21 C22 C23 1.7(3) . .
C59 C21 C22 C23 179.92(19) 2_665 .
O32 C22 C23 C24 -178.9(2) . .
C21 C22 C23 C24 -0.5(3) . .
C20 C19 C24 C23 1.9(3) . .
C18 C19 C24 C23 -173.10(19) . .
C20 C19 C24 O25 -178.75(18) . .
C18 C19 C24 O25 6.2(3) . .
C22 C23 C24 C19 -1.3(3) . .
C22 C23 C24 O25 179.32(19) . .
C19 C24 O25 C26 100.1(2) . .
C23 C24 O25 C26 -80.5(3) . .
C24 O25 C26 C27 -149.7(2) . .
O25 C26 C27 O28 179.0(2) . .
O25 C26 C27 O29 2.5(3) . .
O28 C27 O29 C30 2.7(5) . .
C26 C27 O29 C30 179.1(3) . .
C27 O29 C30 C31 83.2(4) . .
C23 C22 O32 C33 -25.6(3) . .
C21 C22 O32 C33 155.8(2) . .
C22 O32 C33 C34 173.9(2) . .
O32 C33 C34 O35 -179.5(3) . .
O32 C33 C34 O36 0.5(4) . .
O35 C34 O36 C37 -1.0(5) . .
C33 C34 O36 C37 179.1(3) . .
C34 O36 C37 C38 178.6(3) . .
C19 C18 C39 C44 -121.8(2) . .
C15 C18 C39 C44 2.0(3) . .
C19 C18 C39 C40 58.3(3) . .
C15 C18 C39 C40 -177.85(19) . .
C44 C39 C40 O45 -179.03(18) . .
C18 C39 C40 O45 0.8(3) . .
C44 C39 C40 C41 -0.6(3) . .
C18 C39 C40 C41 179.2(2) . .
O45 C40 C41 C42 179.05(19) . .
C39 C40 C41 C42 0.7(3) . .
C40 C41 C42 O52 -179.4(2) . .
C40 C41 C42 C43 0.8(3) . .
O52 C42 C43 C44 177.88(19) . .
C41 C42 C43 C44 -2.3(3) . .
O52 C42 C43 C59 -6.8(3) . .
C41 C42 C43 C59 173.0(2) . .
C42 C43 C44 C39 2.4(3) . .
C59 C43 C44 C39 -172.54(19) . .
C40 C39 C44 C43 -1.0(3) . .
C18 C39 C44 C43 179.13(19) . .
C41 C40 O45 C46 18.0(3) . .
C39 C40 O45 C46 -163.59(19) . .
C40 O45 C46 C47 169.99(18) . .
O45 C46 C47 O48 4.5(3) . .
O45 C46 C47 O49 -177.34(19) . .
O48 C47 O49 C50 2.2(4) . .
C46 C47 O49 C50 -176.0(2) . .
C47 O49 C50 C51 166.8(2) . .
C41 C42 O52 C53 -6.0(3) . .
C43 C42 O52 C53 173.9(2) . .
C42 O52 C53 C54 177.7(2) . .
O52 C53 C54 O55 -4.3(4) . .
O52 C53 C54 O56 177.9(2) . .
O55 C54 O56 C57 -3.0(4) . .
C53 C54 O56 C57 174.8(2) . .
C54 O56 C57 C58 -85.7(3) . .
C44 C43 C59 C60 -17.4(3) . .
C42 C43 C59 C60 167.68(18) . .
C44 C43 C59 C21 109.3(2) . 2_665
C42 C43 C59 C21 -65.6(2) . 2_665
C43 C59 C60 C65 77.6(3) . .
C21 C59 C60 C65 -48.2(3) 2_665 .
C43 C59 C60 C61 -101.4(2) . .
C21 C59 C60 C61 132.9(2) 2_665 .
C65 C60 C61 C62 -0.9(4) . .
C59 C60 C61 C62 178.1(2) . .
C60 C61 C62 C63 0.8(4) . .
C61 C62 C63 O66 177.4(2) . .
C61 C62 C63 C64 -0.7(4) . .
O66 C63 C64 C65 -177.1(2) . .
C62 C63 C64 C65 0.8(4) . .
C61 C60 C65 C64 1.0(4) . .
C59 C60 C65 C64 -177.9(2) . .
C63 C64 C65 C60 -1.0(4) . .
C64 C63 O66 C67 -1.4(4) . .
C62 C63 O66 C67 -179.4(2) . .
C63 O66 C67 C68 170.4(2) . .
O66 C67 C68 O69 71.4(3) . .
C67 C68 O69 C70 -176.0(3) . .
C68 O69 C70 C71 -172.8(3) . .
O69 C70 C71 O72 107.5(4) . .
C70 C71 O72 C73 -174.1(3) . .
C71 O72 C73 C74 -165.3(3) . .
O72 C73 C74 O75 75.4(4) . .
C73 C74 O75 C76 -179.6(3) . .
C1' O2' C3' C4' -179.9(3) . .
O2' C3' C4' O5' 70.0(3) . .
C3' C4' O5' C6' 167.5(2) . .
C4' O5' C6' C7' -170.6(2) . .
O5' C6' C7' O8' 167.4(2) . .
C6' C7' O8' C9' 178.6(2) . .
C7' O8' C9' C10' 164.6(2) . .
O8' C9' C10' O11' 69.7(3) . .
C9' C10' O11' C12' -178.5(2) . .
C10' O11' C12' C13' 177.2(2) . .
C10' O11' C12' C17' -3.6(3) . .
O11' C12' C13' C14' 179.2(2) . .
C17' C12' C13' C14' 0.0(4) . .
C12' C13' C14' C15' 0.5(4) . .
C13' C14' C15' C16' -1.0(3) . .
C13' C14' C15' C18' -179.0(2) . .
C14' C15' C16' C17' 0.9(4) . .
C18' C15' C16' C17' 178.9(2) . .
O11' C12' C17' C16' -179.1(2) . .
C13' C12' C17' C16' 0.0(4) . .
C15' C16' C17' C12' -0.5(4) . .
C16' C15' C18' C19' -46.8(3) . .
C14' C15' C18' C19' 131.1(2) . .
C16' C15' C18' C39' 79.6(3) . .
C14' C15' C18' C39' -102.4(2) . .
C15' C18' C19' C24' -79.4(2) . .
C39' C18' C19' C24' 151.3(2) . .
C15' C18' C19' C20' 102.1(2) . .
C39' C18' C19' C20' -27.3(3) . .
C24' C19' C20' C21' -0.8(3) . .
C18' C19' C20' C21' 177.80(19) . .
C19' C20' C21' C22' 0.9(3) . .
C19' C20' C21' C59' -176.16(19) . 2_766
C20' C21' C22' O32' 180.00(19) . .
C59' C21' C22' O32' -2.9(3) 2_766 .
C20' C21' C22' C23' -0.1(3) . .
C59' C21' C22' C23' 177.0(2) 2_766 .
O32' C22' C23' C24' 179.2(2) . .
C21' C22' C23' C24' -0.7(4) . .
C20' C19' C24' O25' -177.47(19) . .
C18' C19' C24' O25' 3.9(3) . .
C20' C19' C24' C23' -0.1(3) . .
C18' C19' C24' C23' -178.7(2) . .
C22' C23' C24' O25' 178.0(2) . .
C22' C23' C24' C19' 0.8(4) . .
C19' C24' O25' C26' -148.2(2) . .
C23' C24' O25' C26' 34.4(3) . .
C24' O25' C26' C27' 176.3(2) . .
O25' C26' C27' O28' 177.5(3) . .
O25' C26' C27' O29' -1.2(3) . .
O28' C27' O29' C30' 2.3(4) . .
C26' C27' O29' C30' -179.1(2) . .
C27' O29' C30' C31' -177.5(3) . .
C21' C22' O32' C33' -137.8(2) . .
C23' C22' O32' C33' 42.3(3) . .
C22' O32' C33' C34' 148.7(2) . .
O32' C33' C34' O35' -166.9(3) . .
O32' C33' C34' O36' 2.1(4) . .
O32' C33' C34' O36" 44.8(5) . .
O35' C34' O36' C37' -14.2(5) . .
O36" C34' O36' C37' 83.4(5) . .
C33' C34' O36' C37' 176.7(3) . .
O35' C34' O36" C37' 58.0(6) . .
O36' C34' O36" C37' -49.6(3) . .
C33' C34' O36" C37' -152.4(3) . .
C34' O36' C37' C38' -78.1(5) . .
C34' O36' C37' O36" -71.3(5) . .
C34' O36" C37' C38' -129.6(6) . .
C34' O36" C37' O36' 57.0(4) . .
C19' C18' C39' C44' 103.4(2) . .
C15' C18' C39' C44' -24.2(3) . .
C19' C18' C39' C40' -71.2(2) . .
C15' C18' C39' C40' 161.18(18) . .
C44' C39' C40' O45' 173.59(19) . .
C18' C39' C40' O45' -11.5(3) . .
C44' C39' C40' C41' -2.8(3) . .
C18' C39' C40' C41' 172.1(2) . .
O45' C40' C41' C42' -175.4(2) . .
C39' C40' C41' C42' 0.9(3) . .
C40' C41' C42' O52' 178.3(2) . .
C40' C41' C42' C43' 0.8(3) . .
O52' C42' C43' C44' -178.09(18) . .
C41' C42' C43' C44' -0.4(3) . .
O52' C42' C43' C59' -0.7(3) . .
C41' C42' C43' C59' 177.0(2) . .
C42' C43' C44' C39' -1.7(3) . .
C59' C43' C44' C39' -179.03(19) . .
C40' C39' C44' C43' 3.2(3) . .
C18' C39' C44' C43' -171.42(19) . .
C41' C40' O45' C46' -70.3(3) . .
C39' C40' O45' C46' 113.3(2) . .
C40' O45' C46' C47' -172.9(2) . .
O45' C46' C47' O48' -22.0(4) . .
O45' C46' C47' O49' 158.8(2) . .
O48' C47' O49' C50' -4.0(5) . .
C46' C47' O49' C50' 175.2(2) . .
C47' O49' C50' C51' 82.6(4) . .
C41' C42' O52' C53' 26.3(3) . .
C43' C42' O52' C53' -156.09(19) . .
C42' O52' C53' C54' 163.41(19) . .
O52' C53' C54' O55' 5.9(4) . .
O52' C53' C54' O56' -176.0(2) . .
O55' C54' O56' C57' 2.2(5) . .
C53' C54' O56' C57' -175.9(3) . .
C54' O56' C57' C58' 153.8(3) . .
C44' C43' C59' C21' -123.2(2) . 2_766
C42' C43' C59' C21' 59.5(3) . 2_766
C44' C43' C59' C60' 2.9(3) . .
C42' C43' C59' C60' -174.43(18) . .
C43' C59' C60' C61' 104.2(2) . .
C21' C59' C60' C61' -128.0(2) 2_766 .
C43' C59' C60' C65' -73.7(2) . .
C21' C59' C60' C65' 54.1(3) 2_766 .
C65' C60' C61' C62' 1.2(3) . .
C59' C60' C61' C62' -176.8(2) . .
C60' C61' C62' C63' -0.7(4) . .
C61' C62' C63' O66' 179.8(2) . .
C61' C62' C63' C64' -0.2(4) . .
O66' C63' C64' C65' -179.5(2) . .
C62' C63' C64' C65' 0.5(4) . .
C63' C64' C65' C60' 0.0(3) . .
C61' C60' C65' C64' -0.9(3) . .
C59' C60' C65' C64' 177.2(2) . .
C62' C63' O66' C67' 3.4(4) . .
C64' C63' O66' C67' -176.6(2) . .
C63' O66' C67' C68' 177.7(2) . .
O66' C67' C68' O69' -68.4(3) . .
C67' C68' O69' C70' 167.0(2) . .
C68' O69' C70' C71' -179.1(2) . .
O69' C70' C71' O72' -80.5(3) . .
C70' C71' O72' C73' -178.2(2) . .
C71' O72' C73' C74' 169.1(2) . .
O72' C73' C74' O75' -69.3(3) . .
C73' C74' O75' C76' -179.9(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139180023
