#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:17:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205518.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_7205518
loop_
_publ_author_name
'Gruber, Tobias'
'Fischer, Conrad'
'Seichter, Wilhelm'
'Bombicz, Petra'
'Weber, Edwin'
_publ_section_title
;
 Upper rim site lipophilic calix[4]arenes as receptors for natural
 terpenes and functionally related solvent molecules: combined crystal
 structure and QMB sensor study
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1422
_journal_paper_doi               10.1039/c0ce00696c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C52 H64 O8, C10 H18 O'
_chemical_formula_sum            'C62 H82 O9'
_chemical_formula_weight         971.28
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.294(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7432(3)
_cell_length_b                   22.1360(4)
_cell_length_c                   15.9373(3)
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.56
_cell_volume                     5553.94(18)
_computing_cell_refinement       'Saint-NT (Bruker, 2008)'
_computing_data_collection       'Kappa APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            100570
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.9302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         12958
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1111P)²+2.0146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                11174
_reflns_number_total             12958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00696C.TXT
_cod_data_source_block           togr41fina
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7205518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.16070(14) 1.05296(10) 0.86173(14) 0.0258(5) Uani 1 1 d . . .
H1 H 0.2103 1.0561 0.8431 0.039 Uiso 1 1 calc R . .
O2 O 0.08231(14) 1.04339(10) 0.71337(14) 0.0259(5) Uani 1 1 d . . .
H2 H 0.0971 1.0498 0.7633 0.039 Uiso 1 1 calc R . .
O3 O 0.22936(13) 1.04594(10) 0.63254(13) 0.0228(4) Uani 1 1 d . . .
H3 H 0.1787 1.0490 0.6482 0.034 Uiso 1 1 calc R . .
O4 O 0.31169(14) 1.05358(10) 0.77885(14) 0.0244(5) Uani 1 1 d . . .
H4 H 0.2901 1.0525 0.7306 0.037 Uiso 1 1 calc R . .
O5 O 0.05743(15) 0.82030(12) 1.06700(15) 0.0351(6) Uani 1 1 d . . .
O6 O -0.09736(17) 0.79796(12) 0.61369(15) 0.0365(6) Uani 1 1 d . . .
O7 O 0.35590(17) 0.80729(13) 0.45597(17) 0.0414(6) Uani 1 1 d . . .
O8 O 0.49912(18) 0.81951(14) 0.91143(15) 0.0424(7) Uani 1 1 d . . .
C1 C 0.15525(19) 1.00257(14) 0.91154(17) 0.0207(6) Uani 1 1 d . . .
C2 C 0.22604(18) 0.98101(14) 0.95537(17) 0.0213(6) Uani 1 1 d . . .
C3 C 0.21529(19) 0.93066(15) 1.00672(18) 0.0232(6) Uani 1 1 d . . .
H3A1 H 0.2625 0.9153 1.0374 0.028 Uiso 1 1 calc R . .
C4 C 0.13640(19) 0.90224(15) 1.01403(18) 0.0236(6) Uani 1 1 d . . .
C5 C 0.06747(19) 0.92458(15) 0.96835(18) 0.0228(6) Uani 1 1 d . . .
H5 H 0.0140 0.9050 0.9726 0.027 Uiso 1 1 calc R . .
C6 C 0.07515(18) 0.97455(14) 0.91697(17) 0.0206(6) Uani 1 1 d . . .
C7 C 0.00042(18) 0.99657(15) 0.86440(18) 0.0224(6) Uani 1 1 d . . .
H7A H -0.0531 0.9883 0.8947 0.027 Uiso 1 1 calc R . .
H7B H 0.0050 1.0408 0.8565 0.027 Uiso 1 1 calc R . .
C8 C 0.03826(18) 0.99013(14) 0.70878(18) 0.0210(6) Uani 1 1 d . . .
C9 C -0.00263(18) 0.96590(15) 0.77912(17) 0.0208(6) Uani 1 1 d . . .
C10 C -0.04578(18) 0.91156(15) 0.76920(18) 0.0220(6) Uani 1 1 d . . .
H10 H -0.0732 0.8941 0.8163 0.026 Uiso 1 1 calc R . .
C11 C -0.05003(18) 0.88190(15) 0.69208(18) 0.0219(6) Uani 1 1 d . . .
C12 C -0.00999(18) 0.90779(15) 0.62247(18) 0.0230(6) Uani 1 1 d . . .
H12 H -0.0131 0.8882 0.5695 0.028 Uiso 1 1 calc R . .
C13 C 0.03410(18) 0.96178(15) 0.63005(18) 0.0213(6) Uani 1 1 d . . .
C14 C 0.08140(18) 0.98813(15) 0.55557(17) 0.0214(6) Uani 1 1 d . . .
H14A H 0.0505 0.9780 0.5031 0.026 Uiso 1 1 calc R . .
H14B H 0.0832 1.0327 0.5607 0.026 Uiso 1 1 calc R . .
C15 C 0.24013(18) 0.99213(14) 0.59038(17) 0.0193(6) Uani 1 1 d . . .
C16 C 0.17120(19) 0.96381(14) 0.55081(17) 0.0212(6) Uani 1 1 d . . .
C17 C 0.18615(19) 0.90995(15) 0.50976(18) 0.0229(6) Uani 1 1 d . . .
H17 H 0.1402 0.8894 0.4835 0.028 Uiso 1 1 calc R . .
C18 C 0.2680(2) 0.88493(15) 0.50600(19) 0.0242(6) Uani 1 1 d . . .
C19 C 0.33511(19) 0.91468(15) 0.54442(18) 0.0228(6) Uani 1 1 d . . .
H19 H 0.3906 0.8980 0.5409 0.027 Uiso 1 1 calc R . .
C20 C 0.32299(18) 0.96823(14) 0.58783(18) 0.0209(6) Uani 1 1 d . . .
C21 C 0.39530(18) 0.99787(15) 0.63568(18) 0.0216(6) Uani 1 1 d . . .
H21A H 0.3865 1.0421 0.6367 0.026 Uiso 1 1 calc R . .
H21B H 0.4495 0.9897 0.6065 0.026 Uiso 1 1 calc R . .
C22 C 0.35892(18) 1.00209(14) 0.79205(18) 0.0208(6) Uani 1 1 d . . .
C23 C 0.40094(18) 0.97418(14) 0.72555(18) 0.0214(6) Uani 1 1 d . . .
C24 C 0.44595(18) 0.92133(15) 0.74191(19) 0.0237(6) Uani 1 1 d . . .
H24 H 0.4747 0.9017 0.6973 0.028 Uiso 1 1 calc R . .
C25 C 0.44987(19) 0.89651(16) 0.82231(19) 0.0253(6) Uani 1 1 d . . .
C26 C 0.40879(19) 0.92656(16) 0.88785(19) 0.0241(6) Uani 1 1 d . . .
H26 H 0.4123 0.9106 0.9431 0.029 Uiso 1 1 calc R . .
C27 C 0.36308(18) 0.97917(14) 0.87395(18) 0.0213(6) Uani 1 1 d . . .
C28 C 0.31448(18) 1.00832(15) 0.94570(18) 0.0230(6) Uani 1 1 d . . .
H28A H 0.3092 1.0522 0.9351 0.028 Uiso 1 1 calc R . .
H28B H 0.3468 1.0029 0.9986 0.028 Uiso 1 1 calc R . .
C29 C 0.1242(2) 0.84812(17) 1.0673(2) 0.0309(7) Uani 1 1 d . . .
C30 C 0.1960(3) 0.8309(2) 1.1286(3) 0.0471(10) Uani 1 1 d . . .
H30A H 0.2500 0.8290 1.0973 0.057 Uiso 1 1 calc R . .
H30B H 0.2016 0.8632 1.1713 0.057 Uiso 1 1 calc R . .
C31 C 0.1825(3) 0.7706(2) 1.1734(3) 0.0557(11) Uani 1 1 d . . .
H31A H 0.2172 0.7699 1.2254 0.067 Uiso 1 1 calc R . .
H31B H 0.1221 0.7672 1.1898 0.067 Uiso 1 1 calc R . .
C32 C 0.2054(3) 0.7180(3) 1.1208(4) 0.0649(13) Uani 1 1 d . . .
H32A H 0.1855 0.7252 1.0626 0.078 Uiso 1 1 calc R . .
H32B H 0.1760 0.6817 1.1421 0.078 Uiso 1 1 calc R . .
C33 C 0.3006(4) 0.7063(3) 1.1200(5) 0.0835(18) Uani 1 1 d . . .
H33A H 0.3300 0.7449 1.1083 0.100 Uiso 1 1 calc R . .
H33B H 0.3183 0.6929 1.1767 0.100 Uiso 1 1 calc R . .
C34 C 0.3295(5) 0.6607(3) 1.0581(5) 0.095(2) Uani 1 1 d . . .
H34A H 0.2913 0.6258 1.0593 0.143 Uiso 1 1 calc R . .
H34B H 0.3873 0.6477 1.0724 0.143 Uiso 1 1 calc R . .
H34C H 0.3291 0.6785 1.0018 0.143 Uiso 1 1 calc R . .
C35 C -0.0973(2) 0.82406(16) 0.68109(19) 0.0261(6) Uani 1 1 d . . .
C36 C -0.1459(2) 0.79899(16) 0.7553(2) 0.0281(7) Uani 1 1 d . B .
H36A H -0.1059 0.7934 0.8028 0.034 Uiso 1 1 calc R . .
H36B H -0.1889 0.8291 0.7727 0.034 Uiso 1 1 calc R . .
C37 C -0.1901(3) 0.73955(19) 0.7380(3) 0.0488(11) Uani 1 1 d . . .
H37A H -0.1476 0.7094 0.7197 0.059 Uiso 1 1 calc R A 1
H37B H -0.2315 0.7451 0.6917 0.059 Uiso 1 1 calc R A 1
C38 C -0.2361(3) 0.71554(18) 0.8146(3) 0.0551(12) Uani 0.652(11) 1 d PD B 1
H38A H -0.1985 0.7213 0.8640 0.066 Uiso 0.652(11) 1 calc PR B 1
H38B H -0.2871 0.7409 0.8235 0.066 Uiso 0.652(11) 1 calc PR B 1
C39 C -0.2634(5) 0.6519(3) 0.8135(4) 0.048(2) Uani 0.652(11) 1 d PD B 1
H39A H -0.2134 0.6264 0.8011 0.058 Uiso 0.652(11) 1 calc PR B 1
H39B H -0.3046 0.6464 0.7669 0.058 Uiso 0.652(11) 1 calc PR B 1
C40 C -0.3038(8) 0.6292(4) 0.8937(5) 0.062(3) Uani 0.652(11) 1 d PD B 1
H40A H -0.2613 0.6291 0.9389 0.093 Uiso 0.652(11) 1 calc PR B 1
H40B H -0.3251 0.5880 0.8849 0.093 Uiso 0.652(11) 1 calc PR B 1
H40C H -0.3510 0.6557 0.9090 0.093 Uiso 0.652(11) 1 calc PR B 1
C38B C -0.2361(3) 0.71554(18) 0.8146(3) 0.0551(12) Uani 0.348(11) 1 d PD B 2
H38E H -0.2478 0.7496 0.8532 0.066 Uiso 0.348(11) 1 calc PR B 2
H38F H -0.2914 0.6984 0.7967 0.066 Uiso 0.348(11) 1 calc PR B 2
C39B C -0.1890(8) 0.6697(5) 0.8594(7) 0.056(4) Uani 0.348(11) 1 d PD B 2
H39E H -0.1485 0.6892 0.8987 0.067 Uiso 0.348(11) 1 calc PR B 2
H39F H -0.1560 0.6452 0.8192 0.067 Uiso 0.348(11) 1 calc PR B 2
C40B C -0.2491(12) 0.6289(6) 0.9083(9) 0.055(4) Uani 0.348(11) 1 d PD B 2
H40G H -0.2901 0.6538 0.9389 0.082 Uiso 0.348(11) 1 calc PR B 2
H40H H -0.2163 0.6044 0.9482 0.082 Uiso 0.348(11) 1 calc PR B 2
H40I H -0.2794 0.6023 0.8692 0.082 Uiso 0.348(11) 1 calc PR B 2
C41 C 0.2834(2) 0.82620(16) 0.4638(2) 0.0309(7) Uani 1 1 d . . .
C42 C 0.2086(3) 0.7897(2) 0.4345(3) 0.0527(11) Uani 1 1 d . . .
H42A H 0.1815 0.8106 0.3863 0.063 Uiso 1 1 calc R . .
H42B H 0.1664 0.7875 0.4802 0.063 Uiso 1 1 calc R . .
C43 C 0.2325(4) 0.7266(2) 0.4084(4) 0.0666(13) Uani 1 1 d . . .
H43A H 0.2634 0.7064 0.4549 0.080 Uiso 1 1 calc R . .
H43B H 0.2707 0.7283 0.3593 0.080 Uiso 1 1 calc R . .
C44 C 0.1525(6) 0.6897(3) 0.3858(5) 0.105(3) Uani 1 1 d . . .
H44A H 0.1194 0.6820 0.4374 0.126 Uiso 1 1 calc R . .
H44B H 0.1163 0.7136 0.3471 0.126 Uiso 1 1 calc R . .
C45 C 0.1726(7) 0.6347(5) 0.3480(8) 0.140(4) Uani 1 1 d . . .
H45A H 0.2044 0.6094 0.3887 0.168 Uiso 1 1 calc R . .
H45B H 0.2102 0.6424 0.2995 0.168 Uiso 1 1 calc R . .
C46 C 0.0975(7) 0.6016(7) 0.3193(12) 0.220(8) Uani 1 1 d . . .
H46A H 0.0536 0.6033 0.3626 0.330 Uiso 1 1 calc R . .
H46B H 0.1128 0.5594 0.3085 0.330 Uiso 1 1 calc R . .
H46C H 0.0758 0.6200 0.2675 0.330 Uiso 1 1 calc R . .
C47 C 0.4945(2) 0.83882(17) 0.8398(2) 0.0295(7) Uani 1 1 d . . .
C48 C 0.5313(2) 0.80224(18) 0.7692(2) 0.0357(8) Uani 1 1 d . . .
H48A H 0.5721 0.7725 0.7926 0.043 Uiso 1 1 calc R . .
H48B H 0.5630 0.8294 0.7312 0.043 Uiso 1 1 calc R . .
C49 C 0.4625(3) 0.76857(17) 0.7187(2) 0.0397(8) Uani 1 1 d . . .
H49A H 0.4216 0.7502 0.7582 0.048 Uiso 1 1 calc R . .
H49B H 0.4311 0.7980 0.6836 0.048 Uiso 1 1 calc R . .
C50 C 0.4984(3) 0.71955(18) 0.6626(2) 0.0436(9) Uani 1 1 d . . .
H50A H 0.5264 0.6886 0.6980 0.052 Uiso 1 1 calc R . .
H50B H 0.5421 0.7374 0.6258 0.052 Uiso 1 1 calc R . .
C51 C 0.4307(4) 0.6893(2) 0.6084(3) 0.0604(12) Uani 1 1 d . . .
H51A H 0.3832 0.6766 0.6449 0.073 Uiso 1 1 calc R . .
H51B H 0.4082 0.7193 0.5681 0.073 Uiso 1 1 calc R . .
C52 C 0.4617(5) 0.6354(2) 0.5607(3) 0.0778(18) Uani 1 1 d . . .
H52A H 0.5076 0.6477 0.5230 0.117 Uiso 1 1 calc R . .
H52B H 0.4148 0.6184 0.5276 0.117 Uiso 1 1 calc R . .
H52C H 0.4830 0.6049 0.6001 0.117 Uiso 1 1 calc R . .
O1A O 0.33909(14) 0.15993(10) 0.63505(13) 0.0234(4) Uani 1 1 d . . .
H1A H 0.2884 0.1482 0.6378 0.035 Uiso 1 1 calc R . .
O2A O 0.42189(14) 0.16697(10) 0.78415(13) 0.0225(4) Uani 1 1 d . . .
H2A H 0.4069 0.1604 0.7343 0.034 Uiso 1 1 calc R . .
O3A O 0.27287(14) 0.16639(10) 0.86338(13) 0.0224(4) Uani 1 1 d . . .
H3A H 0.3219 0.1655 0.8428 0.034 Uiso 1 1 calc R . .
O4A O 0.18743(14) 0.15836(9) 0.71853(13) 0.0225(4) Uani 1 1 d . . .
H4A H 0.2048 0.1566 0.7684 0.034 Uiso 1 1 calc R . .
O5A O 0.44118(15) 0.39400(13) 0.43301(16) 0.0383(6) Uani 1 1 d . . .
O6A O 0.60836(15) 0.40942(11) 0.88420(13) 0.0299(5) Uani 1 1 d . . .
O7A O 0.14582(14) 0.39940(12) 1.05450(14) 0.0310(5) Uani 1 1 d . . .
O8A O -0.00524(18) 0.39259(14) 0.59268(16) 0.0431(7) Uani 1 1 d . . .
C1A C 0.34319(19) 0.21163(13) 0.58709(17) 0.0186(6) Uani 1 1 d . . .
C2A C 0.27187(18) 0.23375(13) 0.54496(17) 0.0193(6) Uani 1 1 d . . .
C3A C 0.28154(19) 0.28555(14) 0.49646(18) 0.0215(6) Uani 1 1 d . . .
H3A2 H 0.2339 0.3012 0.4667 0.026 Uiso 1 1 calc R . .
C4A C 0.35948(19) 0.31501(14) 0.49062(17) 0.0210(6) Uani 1 1 d . . .
C5A C 0.43005(19) 0.29158(14) 0.53423(17) 0.0204(6) Uani 1 1 d . . .
H5A H 0.4833 0.3116 0.5307 0.025 Uiso 1 1 calc R . .
C6A C 0.42271(18) 0.23958(13) 0.58229(17) 0.0187(6) Uani 1 1 d . . .
C7A C 0.49841(18) 0.21601(14) 0.63152(17) 0.0194(6) Uani 1 1 d . . .
H7C H 0.5511 0.2245 0.6000 0.023 Uiso 1 1 calc R . .
H7D H 0.4933 0.1717 0.6379 0.023 Uiso 1 1 calc R . .
C8A C 0.46536(17) 0.22070(13) 0.78823(17) 0.0181(5) Uani 1 1 d . . .
C9A C 0.50449(17) 0.24494(14) 0.71780(17) 0.0194(6) Uani 1 1 d . . .
C10A C 0.54810(18) 0.29951(14) 0.72681(17) 0.0199(6) Uani 1 1 d . . .
H10A H 0.5747 0.3171 0.6793 0.024 Uiso 1 1 calc R . .
C11A C 0.55332(18) 0.32868(14) 0.80446(18) 0.0210(6) Uani 1 1 d . . .
C12A C 0.51328(18) 0.30275(14) 0.87421(18) 0.0194(6) Uani 1 1 d . . .
H12A H 0.5168 0.3223 0.9271 0.023 Uiso 1 1 calc R . .
C13A C 0.46879(18) 0.24915(14) 0.86711(17) 0.0190(6) Uani 1 1 d . . .
C14A C 0.42183(18) 0.22287(14) 0.94171(17) 0.0205(6) Uani 1 1 d . . .
H14C H 0.4530 0.2330 0.9940 0.025 Uiso 1 1 calc R . .
H14D H 0.4200 0.1783 0.9366 0.025 Uiso 1 1 calc R . .
C15A C 0.26224(19) 0.21946(14) 0.90738(16) 0.0191(6) Uani 1 1 d . . .
C16A C 0.33148(18) 0.24726(14) 0.94722(17) 0.0198(6) Uani 1 1 d . . .
C17A C 0.31649(18) 0.30019(14) 0.99232(17) 0.0208(6) Uani 1 1 d . . .
H17A H 0.3627 0.3202 1.0190 0.025 Uiso 1 1 calc R . .
C18A C 0.23516(19) 0.32418(14) 0.99884(17) 0.0207(6) Uani 1 1 d . . .
C19A C 0.16703(18) 0.29526(14) 0.95859(17) 0.0203(6) Uani 1 1 d . . .
H19A H 0.1114 0.3116 0.9629 0.024 Uiso 1 1 calc R . .
C20A C 0.18011(18) 0.24291(14) 0.91241(17) 0.0193(6) Uani 1 1 d . . .
C21A C 0.10659(18) 0.21417(14) 0.86465(17) 0.0208(6) Uani 1 1 d . . .
H21C H 0.0529 0.2226 0.8945 0.025 Uiso 1 1 calc R . .
H21D H 0.1146 0.1698 0.8631 0.025 Uiso 1 1 calc R . .
C22A C 0.14056(18) 0.21048(13) 0.70719(18) 0.0197(6) Uani 1 1 d . . .
C23A C 0.10031(18) 0.23825(14) 0.77532(17) 0.0197(6) Uani 1 1 d . . .
C24A C 0.05713(19) 0.29208(15) 0.76036(18) 0.0228(6) Uani 1 1 d . . .
H24A H 0.0309 0.3125 0.8058 0.027 Uiso 1 1 calc R . .
C25A C 0.0515(2) 0.31665(16) 0.67995(19) 0.0254(6) Uani 1 1 d . . .
C26A C 0.08925(18) 0.28658(15) 0.61297(19) 0.0231(6) Uani 1 1 d . . .
H26A H 0.0833 0.3023 0.5578 0.028 Uiso 1 1 calc R . .
C27A C 0.13533(18) 0.23396(14) 0.62575(17) 0.0202(6) Uani 1 1 d . . .
C28A C 0.18381(18) 0.20544(14) 0.55344(17) 0.0208(6) Uani 1 1 d . . .
H28C H 0.1515 0.2112 0.5006 0.025 Uiso 1 1 calc R . .
H28D H 0.1897 0.1615 0.5633 0.025 Uiso 1 1 calc R . .
C29A C 0.3714(2) 0.37065(15) 0.43880(19) 0.0251(6) Uani 1 1 d . . .
C30A C 0.2962(2) 0.39799(17) 0.3935(2) 0.0340(7) Uani 1 1 d . . .
H30C H 0.2652 0.3654 0.3639 0.041 Uiso 1 1 calc R . .
H30D H 0.3174 0.4266 0.3506 0.041 Uiso 1 1 calc R . .
C31A C 0.2340(2) 0.43151(17) 0.4508(2) 0.0380(8) Uani 1 1 d . . .
H31C H 0.1847 0.4451 0.4169 0.046 Uiso 1 1 calc R . .
H31D H 0.2127 0.4030 0.4938 0.046 Uiso 1 1 calc R . .
C32A C 0.2728(2) 0.48573(18) 0.4946(2) 0.0389(8) Uani 1 1 d . . .
H32E H 0.2909 0.5155 0.4520 0.047 Uiso 1 1 calc R . .
H32F H 0.3239 0.4727 0.5263 0.047 Uiso 1 1 calc R . .
C33A C 0.2102(3) 0.5157(2) 0.5547(3) 0.0573(11) Uani 1 1 d . . .
H33E H 0.1583 0.5269 0.5231 0.069 Uiso 1 1 calc R . .
H33F H 0.1937 0.4860 0.5981 0.069 Uiso 1 1 calc R . .
C34A C 0.2453(4) 0.5717(3) 0.5977(4) 0.0749(16) Uani 1 1 d . . .
H34G H 0.2983 0.5615 0.6269 0.112 Uiso 1 1 calc R . .
H34H H 0.2038 0.5867 0.6383 0.112 Uiso 1 1 calc R . .
H34I H 0.2563 0.6030 0.5556 0.112 Uiso 1 1 calc R . .
C35A C 0.59952(18) 0.38698(14) 0.81514(19) 0.0222(6) Uani 1 1 d . . .
C36A C 0.6365(2) 0.41729(16) 0.7380(2) 0.0293(7) Uani 1 1 d . D .
H36C H 0.6775 0.3894 0.7115 0.035 Uiso 1 1 calc R . .
H36D H 0.5901 0.4248 0.6971 0.035 Uiso 1 1 calc R . .
C37A C 0.6809(3) 0.47650(17) 0.7570(2) 0.0413(9) Uani 1 1 d D . .
H37C H 0.6399 0.5033 0.7856 0.050 Uiso 1 1 calc R C 1
H37D H 0.7276 0.4682 0.7971 0.050 Uiso 1 1 calc R C 1
C38A C 0.7178(5) 0.5110(4) 0.6822(5) 0.041(2) Uani 0.686(11) 1 d PD D 1
H38C H 0.7452 0.4823 0.6431 0.049 Uiso 0.686(11) 1 calc PR D 1
H38D H 0.7616 0.5398 0.7021 0.049 Uiso 0.686(11) 1 calc PR D 1
C39A C 0.6476(4) 0.5450(3) 0.6370(4) 0.0473(18) Uani 0.686(11) 1 d PD D 1
H39C H 0.6124 0.5670 0.6783 0.057 Uiso 0.686(11) 1 calc PR D 1
H39D H 0.6105 0.5161 0.6067 0.057 Uiso 0.686(11) 1 calc PR D 1
C40A C 0.6866(7) 0.5899(4) 0.5745(5) 0.057(2) Uani 0.686(11) 1 d PD D 1
H40D H 0.7095 0.6248 0.6051 0.086 Uiso 0.686(11) 1 calc PR D 1
H40E H 0.6428 0.6035 0.5349 0.086 Uiso 0.686(11) 1 calc PR D 1
H40F H 0.7325 0.5701 0.5436 0.086 Uiso 0.686(11) 1 calc PR D 1
C38C C 0.6890(14) 0.5063(6) 0.6699(8) 0.047(6) Uani 0.314(11) 1 d PD D 2
H38G H 0.7332 0.4843 0.6381 0.056 Uiso 0.314(11) 1 calc PR D 2
H38H H 0.6346 0.5007 0.6394 0.056 Uiso 0.314(11) 1 calc PR D 2
C39C C 0.7111(10) 0.5733(5) 0.6690(7) 0.046(4) Uani 0.314(11) 1 d PD D 2
H39G H 0.7605 0.5794 0.7066 0.055 Uiso 0.314(11) 1 calc PR D 2
H39H H 0.6628 0.5956 0.6937 0.055 Uiso 0.314(11) 1 calc PR D 2
C40C C 0.7317(16) 0.6027(9) 0.5848(10) 0.062(6) Uani 0.314(11) 1 d PD D 2
H40J H 0.7855 0.5866 0.5637 0.094 Uiso 0.314(11) 1 calc PR D 2
H40K H 0.7366 0.6465 0.5921 0.094 Uiso 0.314(11) 1 calc PR D 2
H40L H 0.6861 0.5938 0.5444 0.094 Uiso 0.314(11) 1 calc PR D 2
C41A C 0.21772(19) 0.37970(15) 1.04948(18) 0.0231(6) Uani 1 1 d . . .
C42A C 0.29086(19) 0.40903(15) 1.0959(2) 0.0263(6) Uani 1 1 d . . .
H42C H 0.3348 0.4207 1.0548 0.032 Uiso 1 1 calc R . .
H42D H 0.3164 0.3790 1.1345 0.032 Uiso 1 1 calc R . .
C43A C 0.2658(2) 0.46449(15) 1.1462(2) 0.0285(6) Uani 1 1 d . . .
H43C H 0.2245 0.4526 1.1897 0.034 Uiso 1 1 calc R . .
H43D H 0.2377 0.4939 1.1084 0.034 Uiso 1 1 calc R . .
C44A C 0.3420(2) 0.49449(16) 1.1880(2) 0.0320(7) Uani 1 1 d . . .
H44C H 0.3736 0.4639 1.2211 0.038 Uiso 1 1 calc R . .
H44D H 0.3805 0.5101 1.1441 0.038 Uiso 1 1 calc R . .
C45A C 0.3164(2) 0.54611(17) 1.2454(2) 0.0404(8) Uani 1 1 d . . .
H45C H 0.2770 0.5305 1.2885 0.048 Uiso 1 1 calc R . .
H45D H 0.2854 0.5768 1.2120 0.048 Uiso 1 1 calc R . .
C46A C 0.3917(3) 0.5763(3) 1.2890(4) 0.0643(13) Uani 1 1 d . . .
H46D H 0.4227 0.5462 1.3224 0.096 Uiso 1 1 calc R . .
H46E H 0.3712 0.6085 1.3259 0.096 Uiso 1 1 calc R . .
H46F H 0.4298 0.5935 1.2468 0.096 Uiso 1 1 calc R . .
C47A C 0.0076(2) 0.37556(17) 0.6632(2) 0.0327(8) Uani 1 1 d . . .
C48A C -0.0179(4) 0.4137(2) 0.7385(3) 0.0581(13) Uani 1 1 d . . .
H48C H -0.0575 0.3900 0.7736 0.070 Uiso 1 1 calc R . .
H48D H 0.0334 0.4222 0.7727 0.070 Uiso 1 1 calc R . .
C49A C -0.0599(3) 0.4732(2) 0.7156(3) 0.0544(11) Uani 1 1 d . . .
H49C H -0.1038 0.4651 0.6724 0.065 Uiso 1 1 calc R . .
H49D H -0.0894 0.4887 0.7659 0.065 Uiso 1 1 calc R . .
C50A C -0.0023(3) 0.5225(2) 0.6832(3) 0.0562(11) Uani 1 1 d . . .
H50C H 0.0296 0.5067 0.6345 0.067 Uiso 1 1 calc R . .
H50D H 0.0396 0.5327 0.7275 0.067 Uiso 1 1 calc R . .
C51A C -0.0485(4) 0.5799(2) 0.6568(3) 0.0619(12) Uani 1 1 d . . .
H51C H -0.0927 0.5691 0.6150 0.074 Uiso 1 1 calc R . .
H51D H -0.0776 0.5968 0.7065 0.074 Uiso 1 1 calc R . .
C52A C 0.0072(5) 0.6279(3) 0.6201(5) 0.092(2) Uani 1 1 d . . .
H52D H 0.0470 0.6425 0.6630 0.138 Uiso 1 1 calc R . .
H52E H -0.0281 0.6615 0.6003 0.138 Uiso 1 1 calc R . .
H52F H 0.0390 0.6111 0.5729 0.138 Uiso 1 1 calc R . .
O1G O 0.2709(2) 0.49532(17) 0.93891(18) 0.0595(8) Uani 1 1 d . . .
C1G C 0.2945(2) 0.48592(18) 0.8675(2) 0.0383(8) Uani 1 1 d . . .
C2G C 0.3635(2) 0.52326(17) 0.8258(2) 0.0364(7) Uani 1 1 d . . .
H2G H 0.3340 0.5484 0.7824 0.044 Uiso 1 1 calc R . .
C3G C 0.4260(2) 0.48280(19) 0.7777(3) 0.0428(8) Uani 1 1 d . . .
H3G1 H 0.4626 0.5085 0.7422 0.051 Uiso 1 1 calc R . .
H3G2 H 0.4630 0.4615 0.8185 0.051 Uiso 1 1 calc R . .
C4G C 0.3819(2) 0.43651(18) 0.7227(2) 0.0382(8) Uani 1 1 d . . .
H4G1 H 0.4251 0.4110 0.6950 0.046 Uiso 1 1 calc R . .
H4G2 H 0.3491 0.4576 0.6783 0.046 Uiso 1 1 calc R . .
C5G C 0.3220(2) 0.39629(18) 0.7729(2) 0.0389(8) Uani 1 1 d . . .
H5G H 0.3560 0.3762 0.8182 0.047 Uiso 1 1 calc R . .
C6G C 0.2553(2) 0.43668(19) 0.8152(2) 0.0400(8) Uani 1 1 d . . .
H6G1 H 0.2188 0.4551 0.7715 0.048 Uiso 1 1 calc R . .
H6G2 H 0.2187 0.4114 0.8514 0.048 Uiso 1 1 calc R . .
C7G C 0.2814(3) 0.3475(2) 0.7203(3) 0.0546(11) Uani 1 1 d . . .
H7G1 H 0.2442 0.3660 0.6780 0.082 Uiso 1 1 calc R . .
H7G2 H 0.2479 0.3208 0.7563 0.082 Uiso 1 1 calc R . .
H7G3 H 0.3257 0.3240 0.6922 0.082 Uiso 1 1 calc R . .
C8G C 0.4062(3) 0.56822(19) 0.8868(3) 0.0465(9) Uani 1 1 d . . .
H8G H 0.3599 0.5882 0.9193 0.056 Uiso 1 1 calc R . .
C9G C 0.4526(4) 0.6177(2) 0.8391(3) 0.0671(14) Uani 1 1 d . . .
H9G1 H 0.4780 0.6462 0.8791 0.101 Uiso 1 1 calc R . .
H9G2 H 0.4124 0.6391 0.8027 0.101 Uiso 1 1 calc R . .
H9G3 H 0.4975 0.5996 0.8049 0.101 Uiso 1 1 calc R . .
C10G C 0.4653(3) 0.5376(2) 0.9504(3) 0.0565(11) Uani 1 1 d . . .
H10B H 0.4338 0.5065 0.9809 0.085 Uiso 1 1 calc R . .
H10C H 0.4868 0.5678 0.9902 0.085 Uiso 1 1 calc R . .
H10D H 0.5131 0.5190 0.9209 0.085 Uiso 1 1 calc R . .
O1H O 0.2377(3) 0.6567(2) 0.7804(3) 0.0882(14) Uani 1 1 d . . .
C1H C 0.1841(4) 0.6758(3) 0.8262(3) 0.0622(13) Uani 1 1 d . . .
C2H C 0.1652(3) 0.7433(2) 0.8339(3) 0.0502(10) Uani 1 1 d . . .
H2H H 0.1887 0.7561 0.8895 0.060 Uiso 1 1 calc R . .
C3H C 0.0687(3) 0.7538(2) 0.8384(3) 0.0526(10) Uani 1 1 d . . .
H3H1 H 0.0577 0.7968 0.8511 0.063 Uiso 1 1 calc R . .
H3H2 H 0.0429 0.7446 0.7831 0.063 Uiso 1 1 calc R . .
C4H C 0.0266(4) 0.7147(3) 0.9052(3) 0.0653(13) Uani 1 1 d . . .
H4H1 H 0.0503 0.7250 0.9610 0.078 Uiso 1 1 calc R . .
H4H2 H -0.0351 0.7231 0.9061 0.078 Uiso 1 1 calc R . .
C5H C 0.0410(5) 0.6480(3) 0.8877(4) 0.0776(17) Uani 1 1 d . . .
H5H H 0.0166 0.6387 0.8311 0.093 Uiso 1 1 calc R . .
C6H C 0.1353(5) 0.6350(3) 0.8851(4) 0.0817(18) Uani 1 1 d . . .
H6H1 H 0.1438 0.5925 0.8677 0.098 Uiso 1 1 calc R . .
H6H2 H 0.1590 0.6395 0.9424 0.098 Uiso 1 1 calc R . .
C7H C -0.0041(7) 0.6074(4) 0.9529(5) 0.126(3) Uani 1 1 d . . .
H7H1 H 0.0165 0.6173 1.0093 0.189 Uiso 1 1 calc R . .
H7H2 H 0.0081 0.5649 0.9407 0.189 Uiso 1 1 calc R . .
H7H3 H -0.0656 0.6142 0.9498 0.189 Uiso 1 1 calc R . .
C8H C 0.2105(3) 0.7824(2) 0.7676(3) 0.0558(11) Uani 1 1 d . . .
H8H H 0.2718 0.7705 0.7690 0.067 Uiso 1 1 calc R . .
C9H C 0.2077(4) 0.8493(3) 0.7842(5) 0.087(2) Uani 1 1 d . . .
H9H1 H 0.2450 0.8702 0.7447 0.131 Uiso 1 1 calc R . .
H9H2 H 0.2268 0.8573 0.8417 0.131 Uiso 1 1 calc R . .
H9H3 H 0.1493 0.8639 0.7770 0.131 Uiso 1 1 calc R . .
C10H C 0.1791(4) 0.7707(3) 0.6790(3) 0.0696(14) Uani 1 1 d . . .
H10E H 0.1203 0.7847 0.6734 0.104 Uiso 1 1 calc R . .
H10F H 0.1817 0.7273 0.6671 0.104 Uiso 1 1 calc R . .
H10G H 0.2150 0.7925 0.6391 0.104 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C8 O2 H2 109.5 . . ?
C15 O3 H3 109.5 . . ?
C22 O4 H4 109.5 . . ?
O1 C1 C2 121.0(3) . . ?
O1 C1 C6 116.9(3) . . ?
C2 C1 C6 122.1(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C28 119.3(3) . . ?
C1 C2 C28 122.7(3) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3A1 119.3 . . ?
C4 C3 H3A1 119.3 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 C29 118.9(3) . . ?
C3 C4 C29 122.0(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 120.9(3) . . ?
C1 C6 C7 121.0(3) . . ?
C9 C7 C6 111.7(2) . . ?
C9 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C9 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
O2 C8 C9 121.4(3) . . ?
O2 C8 C13 117.0(3) . . ?
C9 C8 C13 121.6(3) . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 C7 120.1(3) . . ?
C8 C9 C7 122.1(3) . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 C35 122.0(3) . . ?
C12 C11 C35 119.0(3) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 118.9(3) . . ?
C12 C13 C14 120.6(3) . . ?
C8 C13 C14 120.4(3) . . ?
C16 C14 C13 111.3(2) . . ?
C16 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C16 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
O3 C15 C16 120.6(3) . . ?
O3 C15 C20 117.1(3) . . ?
C16 C15 C20 122.3(3) . . ?
C17 C16 C15 117.8(3) . . ?
C17 C16 C14 119.5(3) . . ?
C15 C16 C14 122.7(3) . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 C41 119.4(3) . . ?
C17 C18 C41 121.1(3) . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 117.7(3) . . ?
C19 C20 C21 121.1(3) . . ?
C15 C20 C21 121.1(3) . . ?
C20 C21 C23 111.3(2) . . ?
C20 C21 H21A 109.4 . . ?
C23 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C23 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O4 C22 C23 120.5(3) . . ?
O4 C22 C27 117.7(3) . . ?
C23 C22 C27 121.8(3) . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 C21 119.4(3) . . ?
C22 C23 C21 122.3(3) . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 C47 122.0(3) . . ?
C26 C25 C47 119.3(3) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C22 118.3(3) . . ?
C26 C27 C28 119.9(3) . . ?
C22 C27 C28 121.7(3) . . ?
C27 C28 C2 111.7(2) . . ?
C27 C28 H28A 109.3 . . ?
C2 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C2 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
O5 C29 C4 121.4(3) . . ?
O5 C29 C30 120.6(3) . . ?
C4 C29 C30 117.9(3) . . ?
C31 C30 C29 114.2(3) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 112.7(4) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 112.5(5) . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 115.3(6) . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 C11 120.5(3) . . ?
O6 C35 C36 121.0(3) . . ?
C11 C35 C36 118.4(3) . . ?
C37 C36 C35 114.2(3) . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 112.3(3) . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 117.7(4) . . ?
C39 C38 H38A 107.9 . . ?
C37 C38 H38A 107.9 . . ?
C39 C38 H38B 107.9 . . ?
C37 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
C38 C39 C40 115.5(5) . . ?
C38 C39 H39A 108.4 . . ?
C40 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
C40 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C40B C39B H39E 109.6 . . ?
C40B C39B H39F 109.6 . . ?
H39E C39B H39F 108.1 . . ?
C39B C40B H40G 109.5 . . ?
C39B C40B H40H 109.5 . . ?
H40G C40B H40H 109.5 . . ?
C39B C40B H40I 109.5 . . ?
H40G C40B H40I 109.5 . . ?
H40H C40B H40I 109.5 . . ?
O7 C41 C18 120.1(3) . . ?
O7 C41 C42 121.0(3) . . ?
C18 C41 C42 118.9(3) . . ?
C41 C42 C43 112.9(4) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 C44 110.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C43 112.0(8) . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 112.7(10) . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C47 C25 120.2(3) . . ?
O8 C47 C48 119.3(3) . . ?
C25 C47 C48 120.5(3) . . ?
C47 C48 C49 112.3(3) . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C50 C49 C48 113.1(3) . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C48 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 C51 112.8(4) . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 C50 114.2(5) . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1A O1A H1A 109.5 . . ?
C8A O2A H2A 109.5 . . ?
C15A O3A H3A 109.5 . . ?
C22A O4A H4A 109.5 . . ?
O1A C1A C2A 121.3(3) . . ?
O1A C1A C6A 116.2(3) . . ?
C2A C1A C6A 122.5(3) . . ?
C3A C2A C1A 117.8(3) . . ?
C3A C2A C28A 119.3(3) . . ?
C1A C2A C28A 122.8(3) . . ?
C2A C3A C4A 121.5(3) . . ?
C2A C3A H3A2 119.3 . . ?
C4A C3A H3A2 119.3 . . ?
C3A C4A C5A 119.2(3) . . ?
C3A C4A C29A 122.4(3) . . ?
C5A C4A C29A 118.4(3) . . ?
C6A C5A C4A 120.7(3) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C5A C6A C1A 118.3(3) . . ?
C5A C6A C7A 120.2(3) . . ?
C1A C6A C7A 121.4(3) . . ?
C6A C7A C9A 111.7(2) . . ?
C6A C7A H7C 109.3 . . ?
C9A C7A H7C 109.3 . . ?
C6A C7A H7D 109.3 . . ?
C9A C7A H7D 109.3 . . ?
H7C C7A H7D 108.0 . . ?
O2A C8A C9A 121.2(3) . . ?
O2A C8A C13A 116.5(2) . . ?
C9A C8A C13A 122.2(3) . . ?
C8A C9A C10A 118.1(3) . . ?
C8A C9A C7A 122.8(3) . . ?
C10A C9A C7A 119.1(2) . . ?
C9A C10A C11A 121.1(3) . . ?
C9A C10A H10A 119.4 . . ?
C11A C10A H10A 119.4 . . ?
C10A C11A C12A 119.2(3) . . ?
C10A C11A C35A 121.8(3) . . ?
C12A C11A C35A 119.0(3) . . ?
C13A C12A C11A 121.0(3) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C12A C13A C8A 118.3(3) . . ?
C12A C13A C14A 120.9(3) . . ?
C8A C13A C14A 120.8(3) . . ?
C13A C14A C16A 111.6(2) . . ?
C13A C14A H14C 109.3 . . ?
C16A C14A H14C 109.3 . . ?
C13A C14A H14D 109.3 . . ?
C16A C14A H14D 109.3 . . ?
H14C C14A H14D 108.0 . . ?
O3A C15A C20A 117.4(3) . . ?
O3A C15A C16A 120.6(3) . . ?
C20A C15A C16A 122.0(3) . . ?
C17A C16A C15A 118.0(3) . . ?
C17A C16A C14A 119.2(3) . . ?
C15A C16A C14A 122.8(3) . . ?
C18A C17A C16A 121.2(3) . . ?
C18A C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C17A C18A C19A 119.6(3) . . ?
C17A C18A C41A 121.7(3) . . ?
C19A C18A C41A 118.7(3) . . ?
C20A C19A C18A 120.6(3) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C19A C20A C15A 118.7(3) . . ?
C19A C20A C21A 120.0(3) . . ?
C15A C20A C21A 121.2(3) . . ?
C20A C21A C23A 111.5(2) . . ?
C20A C21A H21C 109.3 . . ?
C23A C21A H21C 109.3 . . ?
C20A C21A H21D 109.3 . . ?
C23A C21A H21D 109.3 . . ?
H21C C21A H21D 108.0 . . ?
O4A C22A C27A 117.4(3) . . ?
O4A C22A C23A 120.5(3) . . ?
C27A C22A C23A 122.1(3) . . ?
C24A C23A C22A 117.7(3) . . ?
C24A C23A C21A 119.3(3) . . ?
C22A C23A C21A 122.9(3) . . ?
C23A C24A C25A 121.3(3) . . ?
C23A C24A H24A 119.3 . . ?
C25A C24A H24A 119.3 . . ?
C26A C25A C24A 119.5(3) . . ?
C26A C25A C47A 118.5(3) . . ?
C24A C25A C47A 122.0(3) . . ?
C27A C26A C25A 120.9(3) . . ?
C27A C26A H26A 119.6 . . ?
C25A C26A H26A 119.6 . . ?
C26A C27A C22A 118.4(3) . . ?
C26A C27A C28A 120.1(3) . . ?
C22A C27A C28A 121.4(3) . . ?
C27A C28A C2A 110.8(2) . . ?
C27A C28A H28C 109.5 . . ?
C2A C28A H28C 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C2A C28A H28D 109.5 . . ?
H28C C28A H28D 108.1 . . ?
O5A C29A C4A 120.5(3) . . ?
O5A C29A C30A 119.9(3) . . ?
C4A C29A C30A 119.6(3) . . ?
C29A C30A C31A 114.3(3) . . ?
C29A C30A H30C 108.7 . . ?
C31A C30A H30C 108.7 . . ?
C29A C30A H30D 108.7 . . ?
C31A C30A H30D 108.7 . . ?
H30C C30A H30D 107.6 . . ?
C32A C31A C30A 113.5(3) . . ?
C32A C31A H31C 108.9 . . ?
C30A C31A H31C 108.9 . . ?
C32A C31A H31D 108.9 . . ?
C30A C31A H31D 108.9 . . ?
H31C C31A H31D 107.7 . . ?
C31A C32A C33A 111.8(3) . . ?
C31A C32A H32E 109.2 . . ?
C33A C32A H32E 109.2 . . ?
C31A C32A H32F 109.2 . . ?
C33A C32A H32F 109.2 . . ?
H32E C32A H32F 107.9 . . ?
C34A C33A C32A 113.8(5) . . ?
C34A C33A H33E 108.8 . . ?
C32A C33A H33E 108.8 . . ?
C34A C33A H33F 108.8 . . ?
C32A C33A H33F 108.8 . . ?
H33E C33A H33F 107.7 . . ?
C33A C34A H34G 109.5 . . ?
C33A C34A H34H 109.5 . . ?
H34G C34A H34H 109.5 . . ?
C33A C34A H34I 109.5 . . ?
H34G C34A H34I 109.5 . . ?
H34H C34A H34I 109.5 . . ?
O6A C35A C11A 120.7(3) . . ?
O6A C35A C36A 120.7(3) . . ?
C11A C35A C36A 118.6(3) . . ?
C37A C36A C35A 113.5(3) . . ?
C37A C36A H36C 108.9 . . ?
C35A C36A H36C 108.9 . . ?
C37A C36A H36D 108.9 . . ?
C35A C36A H36D 108.9 . . ?
H36C C36A H36D 107.7 . . ?
C38A C37A C36A 116.9(5) . . ?
C38A C37A C38C 18.9(7) . . ?
C36A C37A C38C 103.3(6) . . ?
C38A C37A H37C 108.1 . . ?
C36A C37A H37C 108.1 . . ?
C38C C37A H37C 102.5 . . ?
C38A C37A H37D 108.1 . . ?
C36A C37A H37D 108.1 . . ?
C38C C37A H37D 126.5 . . ?
H37C C37A H37D 107.3 . . ?
C37A C38A C39A 109.7(5) . . ?
C37A C38A H38C 109.7 . . ?
C39A C38A H38C 109.7 . . ?
C37A C38A H38D 109.7 . . ?
C39A C38A H38D 109.7 . . ?
H38C C38A H38D 108.2 . . ?
C38A C39A C40A 109.6(6) . . ?
C38A C39A H39C 109.8 . . ?
C40A C39A H39C 109.8 . . ?
C38A C39A H39D 109.8 . . ?
C40A C39A H39D 109.8 . . ?
H39C C39A H39D 108.2 . . ?
C39C C38C C37A 116.4(10) . . ?
C39C C38C H38G 108.2 . . ?
C37A C38C H38G 108.2 . . ?
C39C C38C H38H 108.2 . . ?
C37A C38C H38H 108.2 . . ?
H38G C38C H38H 107.3 . . ?
C38C C39C C40C 118.1(11) . . ?
C38C C39C H39G 107.8 . . ?
C40C C39C H39G 107.8 . . ?
C38C C39C H39H 107.8 . . ?
C40C C39C H39H 107.8 . . ?
H39G C39C H39H 107.1 . . ?
C39C C40C H40J 109.5 . . ?
C39C C40C H40K 109.5 . . ?
H40J C40C H40K 109.5 . . ?
C39C C40C H40L 109.5 . . ?
H40J C40C H40L 109.5 . . ?
H40K C40C H40L 109.5 . . ?
O7A C41A C18A 120.2(3) . . ?
O7A C41A C42A 121.4(3) . . ?
C18A C41A C42A 118.4(3) . . ?
C41A C42A C43A 114.0(3) . . ?
C41A C42A H42C 108.8 . . ?
C43A C42A H42C 108.8 . . ?
C41A C42A H42D 108.8 . . ?
C43A C42A H42D 108.8 . . ?
H42C C42A H42D 107.7 . . ?
C42A C43A C44A 112.2(3) . . ?
C42A C43A H43C 109.2 . . ?
C44A C43A H43C 109.2 . . ?
C42A C43A H43D 109.2 . . ?
C44A C43A H43D 109.2 . . ?
H43C C43A H43D 107.9 . . ?
C45A C44A C43A 112.4(3) . . ?
C45A C44A H44C 109.1 . . ?
C43A C44A H44C 109.1 . . ?
C45A C44A H44D 109.1 . . ?
C43A C44A H44D 109.1 . . ?
H44C C44A H44D 107.9 . . ?
C44A C45A C46A 113.3(3) . . ?
C44A C45A H45C 108.9 . . ?
C46A C45A H45C 108.9 . . ?
C44A C45A H45D 108.9 . . ?
C46A C45A H45D 108.9 . . ?
H45C C45A H45D 107.7 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
O8A C47A C25A 121.0(3) . . ?
O8A C47A C48A 121.3(3) . . ?
C25A C47A C48A 117.7(3) . . ?
C49A C48A C47A 114.1(4) . . ?
C49A C48A H48C 108.7 . . ?
C47A C48A H48C 108.7 . . ?
C49A C48A H48D 108.7 . . ?
C47A C48A H48D 108.7 . . ?
H48C C48A H48D 107.6 . . ?
C50A C49A C48A 116.5(4) . . ?
C50A C49A H49C 108.2 . . ?
C48A C49A H49C 108.2 . . ?
C50A C49A H49D 108.2 . . ?
C48A C49A H49D 108.2 . . ?
H49C C49A H49D 107.3 . . ?
C49A C50A C51A 114.2(4) . . ?
C49A C50A H50C 108.7 . . ?
C51A C50A H50C 108.7 . . ?
C49A C50A H50D 108.7 . . ?
C51A C50A H50D 108.7 . . ?
H50C C50A H50D 107.6 . . ?
C52A C51A C50A 114.9(5) . . ?
C52A C51A H51C 108.5 . . ?
C50A C51A H51C 108.5 . . ?
C52A C51A H51D 108.5 . . ?
C50A C51A H51D 108.5 . . ?
H51C C51A H51D 107.5 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
O1G C1G C6G 121.1(4) . . ?
O1G C1G C2G 122.5(4) . . ?
C6G C1G C2G 116.4(3) . . ?
C1G C2G C3G 111.2(3) . . ?
C1G C2G C8G 112.7(3) . . ?
C3G C2G C8G 114.3(3) . . ?
C1G C2G H2G 106.0 . . ?
C3G C2G H2G 106.0 . . ?
C8G C2G H2G 106.0 . . ?
C4G C3G C2G 113.0(3) . . ?
C4G C3G H3G1 109.0 . . ?
C2G C3G H3G1 109.0 . . ?
C4G C3G H3G2 109.0 . . ?
C2G C3G H3G2 109.0 . . ?
H3G1 C3G H3G2 107.8 . . ?
C3G C4G C5G 111.9(3) . . ?
C3G C4G H4G1 109.2 . . ?
C5G C4G H4G1 109.2 . . ?
C3G C4G H4G2 109.2 . . ?
C5G C4G H4G2 109.2 . . ?
H4G1 C4G H4G2 107.9 . . ?
C7G C5G C4G 112.7(3) . . ?
C7G C5G C6G 111.9(3) . . ?
C4G C5G C6G 108.4(3) . . ?
C7G C5G H5G 107.9 . . ?
C4G C5G H5G 107.9 . . ?
C6G C5G H5G 107.9 . . ?
C1G C6G C5G 112.7(3) . . ?
C1G C6G H6G1 109.1 . . ?
C5G C6G H6G1 109.1 . . ?
C1G C6G H6G2 109.1 . . ?
C5G C6G H6G2 109.1 . . ?
H6G1 C6G H6G2 107.8 . . ?
C5G C7G H7G1 109.5 . . ?
C5G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C5G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C9G C8G C10G 111.0(4) . . ?
C9G C8G C2G 111.0(3) . . ?
C10G C8G C2G 113.2(4) . . ?
C9G C8G H8G 107.1 . . ?
C10G C8G H8G 107.1 . . ?
C2G C8G H8G 107.1 . . ?
C8G C9G H9G1 109.5 . . ?
C8G C9G H9G2 109.5 . . ?
H9G1 C9G H9G2 109.5 . . ?
C8G C9G H9G3 109.5 . . ?
H9G1 C9G H9G3 109.5 . . ?
H9G2 C9G H9G3 109.5 . . ?
C8G C10G H10B 109.5 . . ?
C8G C10G H10C 109.5 . . ?
H10B C10G H10C 109.5 . . ?
C8G C10G H10D 109.5 . . ?
H10B C10G H10D 109.5 . . ?
H10C C10G H10D 109.5 . . ?
O1H C1H C6H 122.0(5) . . ?
O1H C1H C2H 122.2(5) . . ?
C6H C1H C2H 115.7(4) . . ?
C1H C2H C3H 110.1(4) . . ?
C1H C2H C8H 113.8(4) . . ?
C3H C2H C8H 114.1(4) . . ?
C1H C2H H2H 106.0 . . ?
C3H C2H H2H 106.0 . . ?
C8H C2H H2H 106.0 . . ?
C4H C3H C2H 112.3(4) . . ?
C4H C3H H3H1 109.1 . . ?
C2H C3H H3H1 109.1 . . ?
C4H C3H H3H2 109.1 . . ?
C2H C3H H3H2 109.1 . . ?
H3H1 C3H H3H2 107.9 . . ?
C5H C4H C3H 111.0(4) . . ?
C5H C4H H4H1 109.4 . . ?
C3H C4H H4H1 109.4 . . ?
C5H C4H H4H2 109.4 . . ?
C3H C4H H4H2 109.4 . . ?
H4H1 C4H H4H2 108.0 . . ?
C6H C5H C4H 109.7(6) . . ?
C6H C5H C7H 111.2(6) . . ?
C4H C5H C7H 111.8(6) . . ?
C6H C5H H5H 108.0 . . ?
C4H C5H H5H 108.0 . . ?
C7H C5H H5H 108.0 . . ?
C5H C6H C1H 113.9(5) . . ?
C5H C6H H6H1 108.8 . . ?
C1H C6H H6H1 108.8 . . ?
C5H C6H H6H2 108.8 . . ?
C1H C6H H6H2 108.8 . . ?
H6H1 C6H H6H2 107.7 . . ?
C5H C7H H7H1 109.5 . . ?
C5H C7H H7H2 109.5 . . ?
H7H1 C7H H7H2 109.5 . . ?
C5H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
C9H C8H C10H 108.8(5) . . ?
C9H C8H C2H 114.7(4) . . ?
C10H C8H C2H 113.0(4) . . ?
C9H C8H H8H 106.6 . . ?
C10H C8H H8H 106.6 . . ?
C2H C8H H8H 106.6 . . ?
C8H C9H H9H1 109.5 . . ?
C8H C9H H9H2 109.5 . . ?
H9H1 C9H H9H2 109.5 . . ?
C8H C9H H9H3 109.5 . . ?
H9H1 C9H H9H3 109.5 . . ?
H9H2 C9H H9H3 109.5 . . ?
C8H C10H H10E 109.5 . . ?
C8H C10H H10F 109.5 . . ?
H10E C10H H10F 109.5 . . ?
C8H C10H H10G 109.5 . . ?
H10E C10H H10G 109.5 . . ?
H10F C10H H10G 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.372(4) . ?
O1 H1 0.8400 . ?
O2 C8 1.370(4) . ?
O2 H2 0.8400 . ?
O3 C15 1.378(4) . ?
O3 H3 0.8400 . ?
O4 C22 1.376(4) . ?
O4 H4 0.8400 . ?
O5 C29 1.219(4) . ?
O6 C35 1.220(4) . ?
O7 C41 1.223(4) . ?
O8 C47 1.221(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.408(4) . ?
C2 C3 1.393(4) . ?
C2 C28 1.527(4) . ?
C3 C4 1.398(4) . ?
C3 H3A1 0.9500 . ?
C4 C5 1.394(4) . ?
C4 C29 1.482(5) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.521(4) . ?
C7 C9 1.520(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.402(4) . ?
C8 C13 1.404(4) . ?
C9 C10 1.390(4) . ?
C10 C11 1.395(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(4) . ?
C11 C35 1.491(5) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.521(4) . ?
C14 C16 1.515(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.401(4) . ?
C15 C20 1.408(4) . ?
C16 C17 1.381(5) . ?
C17 C18 1.404(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 C41 1.484(5) . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.516(4) . ?
C21 C23 1.527(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.396(4) . ?
C22 C27 1.402(4) . ?
C23 C24 1.392(4) . ?
C24 C25 1.395(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(4) . ?
C25 C47 1.483(5) . ?
C26 C27 1.386(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.523(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.537(5) . ?
C30 C31 1.529(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.481(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.520(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.485(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.517(4) . ?
C36 C37 1.513(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.519(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.473(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.516(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39B C40B 1.525(9) . ?
C39B H39E 0.9900 . ?
C39B H39F 0.9900 . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
C40B H40I 0.9800 . ?
C41 C42 1.501(6) . ?
C42 C43 1.506(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.542(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.395(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.463(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.504(5) . ?
C48 C49 1.539(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.516(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.523(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.498(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1A C1A 1.378(3) . ?
O1A H1A 0.8400 . ?
O2A C8A 1.374(4) . ?
O2A H2A 0.8400 . ?
O3A C15A 1.379(4) . ?
O3A H3A 0.8400 . ?
O4A C22A 1.381(4) . ?
O4A H4A 0.8400 . ?
O5A C29A 1.218(4) . ?
O6A C35A 1.215(4) . ?
O7A C41A 1.216(4) . ?
O8A C47A 1.202(4) . ?
C1A C2A 1.394(4) . ?
C1A C6A 1.399(4) . ?
C2A C3A 1.392(4) . ?
C2A C28A 1.528(4) . ?
C3A C4A 1.393(4) . ?
C3A H3A2 0.9500 . ?
C4A C5A 1.407(4) . ?
C4A C29A 1.495(4) . ?
C5A C6A 1.388(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.516(4) . ?
C7A C9A 1.519(4) . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C8A C9A 1.391(4) . ?
C8A C13A 1.407(4) . ?
C9A C10A 1.396(4) . ?
C10A C11A 1.398(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.404(4) . ?
C11A C35A 1.491(4) . ?
C12A C13A 1.382(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.519(4) . ?
C14A C16A 1.524(4) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C20A 1.396(4) . ?
C15A C16A 1.401(4) . ?
C16A C17A 1.395(4) . ?
C17A C18A 1.391(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.402(4) . ?
C18A C41A 1.496(4) . ?
C19A C20A 1.389(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.521(4) . ?
C21A C23A 1.523(4) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C27A 1.400(4) . ?
C22A C23A 1.402(4) . ?
C23A C24A 1.392(4) . ?
C24A C25A 1.394(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.393(4) . ?
C25A C47A 1.499(5) . ?
C26A C27A 1.387(4) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.522(4) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A C30A 1.509(5) . ?
C30A C31A 1.535(5) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C32A 1.515(5) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.530(6) . ?
C32A H32E 0.9900 . ?
C32A H32F 0.9900 . ?
C33A C34A 1.519(8) . ?
C33A H33E 0.9900 . ?
C33A H33F 0.9900 . ?
C34A H34G 0.9800 . ?
C34A H34H 0.9800 . ?
C34A H34I 0.9800 . ?
C35A C36A 1.519(4) . ?
C36A C37A 1.515(5) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.533(7) . ?
C37A C38C 1.542(10) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.516(8) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.539(7) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C38C C39C 1.525(10) . ?
C38C H38G 0.9900 . ?
C38C H38H 0.9900 . ?
C39C C40C 1.528(9) . ?
C39C H39G 0.9900 . ?
C39C H39H 0.9900 . ?
C40C H40J 0.9800 . ?
C40C H40K 0.9800 . ?
C40C H40L 0.9800 . ?
C41A C42A 1.512(4) . ?
C42A C43A 1.519(4) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.521(4) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C45A 1.519(5) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.527(5) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A C48A 1.523(5) . ?
C48A C49A 1.518(6) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49A C50A 1.511(7) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C50A C51A 1.522(7) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C51A C52A 1.498(9) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
O1G C1G 1.218(5) . ?
C1G C6G 1.502(6) . ?
C1G C2G 1.521(5) . ?
C2G C3G 1.538(5) . ?
C2G C8G 1.544(5) . ?
C2G H2G 1.0000 . ?
C3G C4G 1.515(6) . ?
C3G H3G1 0.9900 . ?
C3G H3G2 0.9900 . ?
C4G C5G 1.527(5) . ?
C4G H4G1 0.9900 . ?
C4G H4G2 0.9900 . ?
C5G C7G 1.507(6) . ?
C5G C6G 1.537(5) . ?
C5G H5G 1.0000 . ?
C6G H6G1 0.9900 . ?
C6G H6G2 0.9900 . ?
C7G H7G1 0.9800 . ?
C7G H7G2 0.9800 . ?
C7G H7G3 0.9800 . ?
C8G C9G 1.522(7) . ?
C8G C10G 1.530(6) . ?
C8G H8G 1.0000 . ?
C9G H9G1 0.9800 . ?
C9G H9G2 0.9800 . ?
C9G H9G3 0.9800 . ?
C10G H10B 0.9800 . ?
C10G H10C 0.9800 . ?
C10G H10D 0.9800 . ?
O1H C1H 1.196(6) . ?
C1H C6H 1.514(9) . ?
C1H C2H 1.528(7) . ?
C2H C3H 1.539(6) . ?
C2H C8H 1.544(7) . ?
C2H H2H 1.0000 . ?
C3H C4H 1.525(7) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
C4H C5H 1.519(8) . ?
C4H H4H1 0.9900 . ?
C4H H4H2 0.9900 . ?
C5H C6H 1.512(10) . ?
C5H C7H 1.549(8) . ?
C5H H5H 1.0000 . ?
C6H H6H1 0.9900 . ?
C6H H6H2 0.9900 . ?
C7H H7H1 0.9800 . ?
C7H H7H2 0.9800 . ?
C7H H7H3 0.9800 . ?
C8H C9H 1.503(8) . ?
C8H C10H 1.517(8) . ?
C8H H8H 1.0000 . ?
C9H H9H1 0.9800 . ?
C9H H9H2 0.9800 . ?
C9H H9H3 0.9800 . ?
C10H H10E 0.9800 . ?
C10H H10F 0.9800 . ?
C10H H10G 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 178.1(3) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
O1 C1 C2 C28 -5.0(4) . . . . ?
C6 C1 C2 C28 175.9(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C28 C2 C3 C4 -176.6(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 C29 179.1(3) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C29 C4 C5 C6 -179.4(3) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C4 C5 C6 C7 177.1(3) . . . . ?
O1 C1 C6 C5 -178.4(2) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
O1 C1 C6 C7 4.7(4) . . . . ?
C2 C1 C6 C7 -176.2(3) . . . . ?
C5 C6 C7 C9 -88.6(3) . . . . ?
C1 C6 C7 C9 88.2(3) . . . . ?
O2 C8 C9 C10 -179.8(3) . . . . ?
C13 C8 C9 C10 1.8(4) . . . . ?
O2 C8 C9 C7 -0.8(4) . . . . ?
C13 C8 C9 C7 -179.2(3) . . . . ?
C6 C7 C9 C10 88.3(3) . . . . ?
C6 C7 C9 C8 -90.7(4) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C7 C9 C10 C11 -179.9(3) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C9 C10 C11 C35 -179.1(3) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C35 C11 C12 C13 179.5(3) . . . . ?
C11 C12 C13 C8 0.2(4) . . . . ?
C11 C12 C13 C14 176.8(3) . . . . ?
O2 C8 C13 C12 -179.9(3) . . . . ?
C9 C8 C13 C12 -1.5(4) . . . . ?
O2 C8 C13 C14 3.5(4) . . . . ?
C9 C8 C13 C14 -178.1(3) . . . . ?
C12 C13 C14 C16 -87.9(3) . . . . ?
C8 C13 C14 C16 88.6(3) . . . . ?
O3 C15 C16 C17 -179.9(2) . . . . ?
C20 C15 C16 C17 1.4(4) . . . . ?
O3 C15 C16 C14 -3.3(4) . . . . ?
C20 C15 C16 C14 178.0(3) . . . . ?
C13 C14 C16 C17 86.1(3) . . . . ?
C13 C14 C16 C15 -90.4(3) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C14 C16 C17 C18 -178.1(3) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C16 C17 C18 C41 178.3(3) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C41 C18 C19 C20 -177.0(3) . . . . ?
C18 C19 C20 C15 -1.1(4) . . . . ?
C18 C19 C20 C21 175.0(3) . . . . ?
O3 C15 C20 C19 -178.9(2) . . . . ?
C16 C15 C20 C19 -0.2(4) . . . . ?
O3 C15 C20 C21 5.0(4) . . . . ?
C16 C15 C20 C21 -176.2(3) . . . . ?
C19 C20 C21 C23 -88.5(3) . . . . ?
C15 C20 C21 C23 87.4(3) . . . . ?
O4 C22 C23 C24 -178.3(3) . . . . ?
C27 C22 C23 C24 1.7(4) . . . . ?
O4 C22 C23 C21 -1.5(4) . . . . ?
C27 C22 C23 C21 178.6(3) . . . . ?
C20 C21 C23 C24 85.2(3) . . . . ?
C20 C21 C23 C22 -91.6(3) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C21 C23 C24 C25 -177.2(3) . . . . ?
C23 C24 C25 C26 -1.3(5) . . . . ?
C23 C24 C25 C47 177.3(3) . . . . ?
C24 C25 C26 C27 1.6(5) . . . . ?
C47 C25 C26 C27 -177.1(3) . . . . ?
C25 C26 C27 C22 -0.2(4) . . . . ?
C25 C26 C27 C28 176.0(3) . . . . ?
O4 C22 C27 C26 178.5(3) . . . . ?
C23 C22 C27 C26 -1.5(4) . . . . ?
O4 C22 C27 C28 2.4(4) . . . . ?
C23 C22 C27 C28 -177.6(3) . . . . ?
C26 C27 C28 C2 -85.7(3) . . . . ?
C22 C27 C28 C2 90.4(3) . . . . ?
C3 C2 C28 C27 88.9(3) . . . . ?
C1 C2 C28 C27 -88.0(4) . . . . ?
C5 C4 C29 O5 5.7(5) . . . . ?
C3 C4 C29 O5 -172.8(3) . . . . ?
C5 C4 C29 C30 -169.5(3) . . . . ?
C3 C4 C29 C30 12.0(5) . . . . ?
O5 C29 C30 C31 11.6(6) . . . . ?
C4 C29 C30 C31 -173.2(4) . . . . ?
C29 C30 C31 C32 80.2(5) . . . . ?
C30 C31 C32 C33 80.4(6) . . . . ?
C31 C32 C33 C34 -170.6(6) . . . . ?
C10 C11 C35 O6 -177.3(3) . . . . ?
C12 C11 C35 O6 3.9(5) . . . . ?
C10 C11 C35 C36 3.3(5) . . . . ?
C12 C11 C35 C36 -175.5(3) . . . . ?
O6 C35 C36 C37 1.8(5) . . . . ?
C11 C35 C36 C37 -178.8(3) . . . . ?
C35 C36 C37 C38 178.7(4) . . . . ?
C36 C37 C38 C39 -165.1(5) . . . . ?
C37 C38 C39 C40 176.1(7) . . . . ?
C19 C18 C41 O7 -7.2(5) . . . . ?
C17 C18 C41 O7 174.7(3) . . . . ?
C19 C18 C41 C42 170.4(3) . . . . ?
C17 C18 C41 C42 -7.7(5) . . . . ?
O7 C41 C42 C43 8.7(6) . . . . ?
C18 C41 C42 C43 -168.9(4) . . . . ?
C41 C42 C43 C44 175.4(5) . . . . ?
C42 C43 C44 C45 169.8(8) . . . . ?
C43 C44 C45 C46 -174.8(11) . . . . ?
C24 C25 C47 O8 177.5(3) . . . . ?
C26 C25 C47 O8 -3.8(5) . . . . ?
C24 C25 C47 C48 -5.1(5) . . . . ?
C26 C25 C47 C48 173.6(3) . . . . ?
O8 C47 C48 C49 102.3(4) . . . . ?
C25 C47 C48 C49 -75.1(4) . . . . ?
C47 C48 C49 C50 -165.2(3) . . . . ?
C48 C49 C50 C51 -176.1(3) . . . . ?
C49 C50 C51 C52 -172.4(4) . . . . ?
O1A C1A C2A C3A -178.8(2) . . . . ?
C6A C1A C2A C3A 0.2(4) . . . . ?
O1A C1A C2A C28A 4.3(4) . . . . ?
C6A C1A C2A C28A -176.7(3) . . . . ?
C1A C2A C3A C4A -0.7(4) . . . . ?
C28A C2A C3A C4A 176.3(3) . . . . ?
C2A C3A C4A C5A 0.5(4) . . . . ?
C2A C3A C4A C29A 179.9(3) . . . . ?
C3A C4A C5A C6A 0.3(4) . . . . ?
C29A C4A C5A C6A -179.1(3) . . . . ?
C4A C5A C6A C1A -0.8(4) . . . . ?
C4A C5A C6A C7A -177.8(3) . . . . ?
O1A C1A C6A C5A 179.6(2) . . . . ?
C2A C1A C6A C5A 0.6(4) . . . . ?
O1A C1A C6A C7A -3.5(4) . . . . ?
C2A C1A C6A C7A 177.5(3) . . . . ?
C5A C6A C7A C9A 87.1(3) . . . . ?
C1A C6A C7A C9A -89.8(3) . . . . ?
O2A C8A C9A C10A -179.5(2) . . . . ?
C13A C8A C9A C10A -0.3(4) . . . . ?
O2A C8A C9A C7A 3.2(4) . . . . ?
C13A C8A C9A C7A -177.5(3) . . . . ?
C6A C7A C9A C8A 90.0(3) . . . . ?
C6A C7A C9A C10A -87.2(3) . . . . ?
C8A C9A C10A C11A 0.8(4) . . . . ?
C7A C9A C10A C11A 178.2(3) . . . . ?
C9A C10A C11A C12A -0.6(4) . . . . ?
C9A C10A C11A C35A -179.9(3) . . . . ?
C10A C11A C12A C13A -0.2(4) . . . . ?
C35A C11A C12A C13A 179.2(3) . . . . ?
C11A C12A C13A C8A 0.7(4) . . . . ?
C11A C12A C13A C14A -176.9(3) . . . . ?
O2A C8A C13A C12A 178.8(2) . . . . ?
C9A C8A C13A C12A -0.5(4) . . . . ?
O2A C8A C13A C14A -3.6(4) . . . . ?
C9A C8A C13A C14A 177.1(3) . . . . ?
C12A C13A C14A C16A 88.2(3) . . . . ?
C8A C13A C14A C16A -89.3(3) . . . . ?
O3A C15A C16A C17A -178.6(2) . . . . ?
C20A C15A C16A C17A -0.5(4) . . . . ?
O3A C15A C16A C14A 2.7(4) . . . . ?
C20A C15A C16A C14A -179.2(3) . . . . ?
C13A C14A C16A C17A -89.1(3) . . . . ?
C13A C14A C16A C15A 89.6(3) . . . . ?
C15A C16A C17A C18A 1.1(4) . . . . ?
C14A C16A C17A C18A 179.8(3) . . . . ?
C16A C17A C18A C19A -0.8(4) . . . . ?
C16A C17A C18A C41A 177.8(3) . . . . ?
C17A C18A C19A C20A 0.1(4) . . . . ?
C41A C18A C19A C20A -178.7(2) . . . . ?
C18A C19A C20A C15A 0.5(4) . . . . ?
C18A C19A C20A C21A -176.2(3) . . . . ?
O3A C15A C20A C19A 178.0(2) . . . . ?
C16A C15A C20A C19A -0.2(4) . . . . ?
O3A C15A C20A C21A -5.4(4) . . . . ?
C16A C15A C20A C21A 176.4(3) . . . . ?
C19A C20A C21A C23A 90.8(3) . . . . ?
C15A C20A C21A C23A -85.8(3) . . . . ?
O4A C22A C23A C24A 177.3(3) . . . . ?
C27A C22A C23A C24A -2.6(4) . . . . ?
O4A C22A C23A C21A 1.1(4) . . . . ?
C27A C22A C23A C21A -178.8(3) . . . . ?
C20A C21A C23A C24A -84.2(3) . . . . ?
C20A C21A C23A C22A 91.9(3) . . . . ?
C22A C23A C24A C25A 2.1(4) . . . . ?
C21A C23A C24A C25A 178.4(3) . . . . ?
C23A C24A C25A C26A 0.5(5) . . . . ?
C23A C24A C25A C47A -178.0(3) . . . . ?
C24A C25A C26A C27A -2.8(5) . . . . ?
C47A C25A C26A C27A 175.8(3) . . . . ?
C25A C26A C27A C22A 2.3(4) . . . . ?
C25A C26A C27A C28A -173.5(3) . . . . ?
O4A C22A C27A C26A -179.4(2) . . . . ?
C23A C22A C27A C26A 0.5(4) . . . . ?
O4A C22A C27A C28A -3.7(4) . . . . ?
C23A C22A C27A C28A 176.2(3) . . . . ?
C26A C27A C28A C2A 85.7(3) . . . . ?
C22A C27A C28A C2A -90.0(3) . . . . ?
C3A C2A C28A C27A -87.3(3) . . . . ?
C1A C2A C28A C27A 89.6(3) . . . . ?
C3A C4A C29A O5A -177.5(3) . . . . ?
C5A C4A C29A O5A 1.9(5) . . . . ?
C3A C4A C29A C30A 2.5(5) . . . . ?
C5A C4A C29A C30A -178.1(3) . . . . ?
O5A C29A C30A C31A -105.7(4) . . . . ?
C4A C29A C30A C31A 74.2(4) . . . . ?
C29A C30A C31A C32A 63.0(4) . . . . ?
C30A C31A C32A C33A -176.8(3) . . . . ?
C31A C32A C33A C34A -177.9(4) . . . . ?
C10A C11A C35A O6A -174.8(3) . . . . ?
C12A C11A C35A O6A 5.8(4) . . . . ?
C10A C11A C35A C36A 4.3(4) . . . . ?
C12A C11A C35A C36A -175.1(3) . . . . ?
O6A C35A C36A C37A -1.6(5) . . . . ?
C11A C35A C36A C37A 179.3(3) . . . . ?
C35A C36A C37A C38A -178.3(4) . . . . ?
C35A C36A C37A C38C -164.3(9) . . . . ?
C36A C37A C38A C39A 79.5(8) . . . . ?
C38C C37A C38A C39A 33(3) . . . . ?
C37A C38A C39A C40A 168.0(7) . . . . ?
C38A C37A C38C C39C -57(2) . . . . ?
C36A C37A C38C C39C 165.2(14) . . . . ?
C37A C38C C39C C40C 171.8(17) . . . . ?
C17A C18A C41A O7A -179.5(3) . . . . ?
C19A C18A C41A O7A -0.8(4) . . . . ?
C17A C18A C41A C42A -1.4(4) . . . . ?
C19A C18A C41A C42A 177.3(3) . . . . ?
O7A C41A C42A C43A -1.2(4) . . . . ?
C18A C41A C42A C43A -179.2(3) . . . . ?
C41A C42A C43A C44A -176.9(3) . . . . ?
C42A C43A C44A C45A -174.2(3) . . . . ?
C43A C44A C45A C46A 179.2(4) . . . . ?
C26A C25A C47A O8A 10.2(5) . . . . ?
C24A C25A C47A O8A -171.2(3) . . . . ?
C26A C25A C47A C48A -168.3(4) . . . . ?
C24A C25A C47A C48A 10.3(5) . . . . ?
O8A C47A C48A C49A 0.1(7) . . . . ?
C25A C47A C48A C49A 178.5(4) . . . . ?
C47A C48A C49A C50A -74.9(6) . . . . ?
C48A C49A C50A C51A 176.8(4) . . . . ?
C49A C50A C51A C52A -176.7(5) . . . . ?
O1G C1G C2G C3G 136.5(4) . . . . ?
C6G C1G C2G C3G -44.3(4) . . . . ?
O1G C1G C2G C8G 6.7(5) . . . . ?
C6G C1G C2G C8G -174.1(3) . . . . ?
C1G C2G C3G C4G 47.3(4) . . . . ?
C8G C2G C3G C4G 176.3(3) . . . . ?
C2G C3G C4G C5G -57.0(4) . . . . ?
C3G C4G C5G C7G -176.6(4) . . . . ?
C3G C4G C5G C6G 59.0(4) . . . . ?
O1G C1G C6G C5G -131.4(4) . . . . ?
C2G C1G C6G C5G 49.4(4) . . . . ?
C7G C5G C6G C1G -179.5(4) . . . . ?
C4G C5G C6G C1G -54.6(4) . . . . ?
C1G C2G C8G C9G -161.5(4) . . . . ?
C3G C2G C8G C9G 70.3(5) . . . . ?
C1G C2G C8G C10G 73.0(5) . . . . ?
C3G C2G C8G C10G -55.2(5) . . . . ?
O1H C1H C2H C3H 138.9(5) . . . . ?
C6H C1H C2H C3H -45.5(6) . . . . ?
O1H C1H C2H C8H 9.4(7) . . . . ?
C6H C1H C2H C8H -175.0(5) . . . . ?
C1H C2H C3H C4H 51.2(5) . . . . ?
C8H C2H C3H C4H -179.4(4) . . . . ?
C2H C3H C4H C5H -59.4(6) . . . . ?
C3H C4H C5H C6H 58.4(7) . . . . ?
C3H C4H C5H C7H -177.8(6) . . . . ?
C4H C5H C6H C1H -52.4(7) . . . . ?
C7H C5H C6H C1H -176.7(6) . . . . ?
O1H C1H C6H C5H -136.8(6) . . . . ?
C2H C1H C6H C5H 47.7(7) . . . . ?
C1H C2H C8H C9H -168.1(5) . . . . ?
C3H C2H C8H C9H 64.5(6) . . . . ?
C1H C2H C8H C10H 66.4(6) . . . . ?
C3H C2H C8H C10H -61.0(5) . . . . ?
