#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:17:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205520.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_7205520
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         'C60 H80 O8, C10 H18 O'
_chemical_formula_sum            'C70 H98 O9'
_chemical_formula_weight         1083.48
_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                 90.258(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6509(4)
_cell_length_b                   25.0523(6)
_cell_length_c                   15.9443(4)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      1.99
_cell_volume                     6251.6(3)
_computing_cell_refinement       'SAINT-NT (Sheldrick, 2008)'
_computing_data_collection       'Kappa APEX 2 (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      123(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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            112683
_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    0.074
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.074
_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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1446
_refine_ls_number_reflns         14540
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0433
_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)+(0.0755P)²+2.1436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                10453
_reflns_number_total             14540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00696C.TXT
_cod_data_source_block           togr91fina
_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               7205520
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
O1A O 0.5996(2) 0.17936(14) 0.5730(2) 0.0235(9) Uani 1 1 d . . .
H1A H 0.5503 0.1781 0.5519 0.035 Uiso 1 1 calc R . .
O2A O 0.4480(2) 0.18377(15) 0.4879(2) 0.0236(9) Uani 1 1 d . . .
H2A H 0.4581 0.1802 0.4365 0.035 Uiso 1 1 calc R . .
O3A O 0.5301(2) 0.18802(15) 0.3401(2) 0.0228(9) Uani 1 1 d . . .
H3A H 0.5811 0.1834 0.3548 0.034 Uiso 1 1 calc R . .
O4A O 0.6789(2) 0.18722(15) 0.4254(2) 0.0238(9) Uani 1 1 d . . .
H4A H 0.6596 0.1846 0.4743 0.036 Uiso 1 1 calc R . .
O5A O 0.7168(2) 0.38923(17) 0.7634(2) 0.0350(10) Uani 1 1 d . . .
O6A O 0.2589(2) 0.39057(18) 0.6206(2) 0.0331(10) Uani 1 1 d . . .
O7A O 0.4161(2) 0.40550(16) 0.1697(2) 0.0282(9) Uani 1 1 d . . .
O8A O 0.8822(2) 0.39429(16) 0.3214(2) 0.0276(9) Uani 1 1 d . . .
C1A C 0.6082(3) 0.2254(2) 0.6192(3) 0.0195(12) Uani 1 1 d . . .
C2A C 0.6911(3) 0.2485(2) 0.6238(3) 0.0198(11) Uani 1 1 d . . .
C3A C 0.7009(3) 0.2951(2) 0.6694(3) 0.0201(12) Uani 1 1 d . . .
H3A2 H 0.7557 0.3113 0.6731 0.024 Uiso 1 1 calc R . .
C4A C 0.6320(3) 0.3186(2) 0.7101(3) 0.0197(12) Uani 1 1 d . . .
C5A C 0.5512(3) 0.2948(2) 0.7052(3) 0.0196(12) Uani 1 1 d . . .
H5A H 0.5043 0.3109 0.7331 0.024 Uiso 1 1 calc R . .
C6A C 0.5387(3) 0.2480(2) 0.6602(3) 0.0194(11) Uani 1 1 d . . .
C7A C 0.4485(3) 0.2247(2) 0.6533(3) 0.0213(12) Uani 1 1 d . . .
H7C H 0.4523 0.1857 0.6433 0.026 Uiso 1 1 calc R . .
H7D H 0.4181 0.2302 0.7069 0.026 Uiso 1 1 calc R . .
C8A C 0.4016(3) 0.2300(2) 0.5006(3) 0.0201(11) Uani 1 1 d . . .
C9A C 0.3980(3) 0.2504(2) 0.5826(3) 0.0195(11) Uani 1 1 d . . .
C10A C 0.3522(3) 0.2965(2) 0.5959(3) 0.0229(13) Uani 1 1 d . . .
H10A H 0.3482 0.3102 0.6512 0.027 Uiso 1 1 calc R . .
C11A C 0.3115(3) 0.3236(2) 0.5307(3) 0.0199(12) Uani 1 1 d . . .
C12A C 0.3154(3) 0.3018(2) 0.4498(3) 0.0200(12) Uani 1 1 d . . .
H12A H 0.2871 0.3195 0.4050 0.024 Uiso 1 1 calc R . .
C13A C 0.3596(3) 0.2549(2) 0.4336(3) 0.0192(11) Uani 1 1 d . . .
C14A C 0.3654(3) 0.2347(2) 0.3437(3) 0.0208(12) Uani 1 1 d . . .
H14C H 0.3114 0.2430 0.3138 0.025 Uiso 1 1 calc R . .
H14D H 0.3725 0.1954 0.3441 0.025 Uiso 1 1 calc R . .
C15A C 0.5224(3) 0.2366(2) 0.3002(3) 0.0184(11) Uani 1 1 d . . .
C16A C 0.4399(3) 0.2601(2) 0.2973(3) 0.0195(12) Uani 1 1 d . . .
C17A C 0.4307(3) 0.3078(2) 0.2554(3) 0.0215(12) Uani 1 1 d . . .
H17A H 0.3757 0.3237 0.2515 0.026 Uiso 1 1 calc R . .
C18A C 0.5004(3) 0.3335(2) 0.2186(3) 0.0208(12) Uani 1 1 d . . .
C19A C 0.5808(3) 0.3097(2) 0.2232(3) 0.0195(12) Uani 1 1 d . . .
H19A H 0.6285 0.3272 0.1988 0.023 Uiso 1 1 calc R . .
C20A C 0.5924(3) 0.2606(2) 0.2630(3) 0.0175(11) Uani 1 1 d . . .
C21A C 0.6818(3) 0.2366(2) 0.2665(3) 0.0184(11) Uani 1 1 d . . .
H21C H 0.6772 0.1973 0.2705 0.022 Uiso 1 1 calc R . .
H21D H 0.7122 0.2452 0.2139 0.022 Uiso 1 1 calc R . .
C22A C 0.7284(3) 0.2322(2) 0.4195(3) 0.0190(12) Uani 1 1 d . . .
C23A C 0.7338(3) 0.2573(2) 0.3406(3) 0.0174(11) Uani 1 1 d . . .
C24A C 0.7849(3) 0.3017(2) 0.3326(3) 0.0194(12) Uani 1 1 d . . .
H24A H 0.7895 0.3186 0.2794 0.023 Uiso 1 1 calc R . .
C25A C 0.8302(3) 0.3227(2) 0.4012(3) 0.0191(12) Uani 1 1 d . . .
C26A C 0.8232(3) 0.2960(2) 0.4787(3) 0.0200(12) Uani 1 1 d . . .
H26A H 0.8543 0.3093 0.5255 0.024 Uiso 1 1 calc R . .
C27A C 0.7734(3) 0.2516(2) 0.4889(3) 0.0185(11) Uani 1 1 d . . .
C28A C 0.7657(3) 0.2251(2) 0.5750(3) 0.0195(12) Uani 1 1 d . . .
H28C H 0.7571 0.1863 0.5678 0.023 Uiso 1 1 calc R . .
H28D H 0.8193 0.2306 0.6070 0.023 Uiso 1 1 calc R . .
C29A C 0.6456(3) 0.3702(2) 0.7561(3) 0.0246(13) Uani 1 1 d . . .
C30A C 0.5688(4) 0.3969(3) 0.7951(4) 0.0318(14) Uani 1 1 d . . .
H30C H 0.5506 0.3756 0.8442 0.038 Uiso 1 1 calc R . .
H30D H 0.5213 0.3966 0.7539 0.038 Uiso 1 1 calc R . .
C31A C 0.5838(4) 0.4545(2) 0.8235(4) 0.0369(16) Uani 1 1 d . . .
H31C H 0.6365 0.4557 0.8581 0.044 Uiso 1 1 calc R . .
H31D H 0.5356 0.4656 0.8595 0.044 Uiso 1 1 calc R . .
C32A C 0.5926(4) 0.4947(3) 0.7517(4) 0.0380(15) Uani 1 1 d . . .
H32C H 0.6037 0.5305 0.7759 0.046 Uiso 1 1 calc R . .
H32D H 0.6427 0.4848 0.7175 0.046 Uiso 1 1 calc R . .
C33A C 0.5142(4) 0.4982(3) 0.6943(4) 0.0355(15) Uani 1 1 d . . .
H33C H 0.5109 0.4655 0.6596 0.043 Uiso 1 1 calc R . .
H33D H 0.4621 0.4998 0.7292 0.043 Uiso 1 1 calc R . .
C34A C 0.5167(4) 0.5467(3) 0.6372(4) 0.0405(17) Uani 1 1 d . . .
H34C H 0.5734 0.5481 0.6100 0.049 Uiso 1 1 calc R . .
H34D H 0.5113 0.5791 0.6723 0.049 Uiso 1 1 calc R . .
C35A C 0.4477(4) 0.5486(3) 0.5686(4) 0.0466(18) Uani 1 1 d . . .
H35C H 0.4553 0.5816 0.5354 0.056 Uiso 1 1 calc R . .
H35D H 0.4559 0.5179 0.5304 0.056 Uiso 1 1 calc R . .
C36A C 0.3571(4) 0.5472(3) 0.6022(4) 0.053(2) Uani 1 1 d . . .
H36D H 0.3472 0.5131 0.6307 0.079 Uiso 1 1 calc R . .
H36E H 0.3165 0.5510 0.5555 0.079 Uiso 1 1 calc R . .
H36F H 0.3490 0.5765 0.6420 0.079 Uiso 1 1 calc R . .
C37A C 0.2670(3) 0.3746(2) 0.5478(3) 0.0233(13) Uani 1 1 d . . .
C38A C 0.2358(3) 0.4096(2) 0.4767(3) 0.0272(13) Uani 1 1 d . . .
H38C H 0.1967 0.4371 0.4989 0.033 Uiso 1 1 calc R . .
H38D H 0.2035 0.3876 0.4358 0.033 Uiso 1 1 calc R . .
C39A C 0.3110(4) 0.4367(2) 0.4323(4) 0.0301(14) Uani 1 1 d . . .
H39C H 0.3524 0.4491 0.4751 0.036 Uiso 1 1 calc R . .
H39D H 0.3403 0.4100 0.3968 0.036 Uiso 1 1 calc R . .
C40A C 0.2849(3) 0.4838(2) 0.3779(3) 0.0294(14) Uani 1 1 d . . .
H40C H 0.2555 0.5107 0.4130 0.035 Uiso 1 1 calc R . .
H40D H 0.2442 0.4716 0.3343 0.035 Uiso 1 1 calc R . .
C41A C 0.3627(4) 0.5096(3) 0.3359(4) 0.0361(15) Uani 1 1 d . . .
H41C H 0.4055 0.5183 0.3797 0.043 Uiso 1 1 calc R . .
H41D H 0.3889 0.4832 0.2976 0.043 Uiso 1 1 calc R . .
C42A C 0.3425(4) 0.5600(2) 0.2865(4) 0.0330(15) Uani 1 1 d . . .
H42C H 0.3125 0.5856 0.3233 0.040 Uiso 1 1 calc R . .
H42D H 0.3038 0.5510 0.2393 0.040 Uiso 1 1 calc R . .
C43A C 0.4229(5) 0.5862(3) 0.2521(4) 0.0429(17) Uani 1 1 d . . .
H43C H 0.4591 0.5978 0.2998 0.051 Uiso 1 1 calc R . .
H43D H 0.4555 0.5592 0.2200 0.051 Uiso 1 1 calc R . .
C44A C 0.4062(5) 0.6339(3) 0.1958(4) 0.051(2) Uani 1 1 d . . .
H44D H 0.3720 0.6226 0.1473 0.077 Uiso 1 1 calc R . .
H44E H 0.4607 0.6486 0.1765 0.077 Uiso 1 1 calc R . .
H44F H 0.3750 0.6612 0.2272 0.077 Uiso 1 1 calc R . .
C45A C 0.4871(3) 0.3857(2) 0.1743(3) 0.0204(12) Uani 1 1 d . . .
C46A C 0.5633(3) 0.4122(2) 0.1331(3) 0.0232(12) Uani 1 1 d . . .
H46C H 0.6085 0.4176 0.1759 0.028 Uiso 1 1 calc R . .
H46D H 0.5863 0.3878 0.0898 0.028 Uiso 1 1 calc R . .
C47A C 0.5427(3) 0.4655(2) 0.0926(3) 0.0250(12) Uani 1 1 d . . .
H47C H 0.5183 0.4897 0.1353 0.030 Uiso 1 1 calc R . .
H47D H 0.4990 0.4601 0.0483 0.030 Uiso 1 1 calc R . .
C48A C 0.6214(3) 0.4916(2) 0.0542(3) 0.0271(13) Uani 1 1 d . . .
H48C H 0.6471 0.4668 0.0132 0.033 Uiso 1 1 calc R . .
H48D H 0.6641 0.4982 0.0990 0.033 Uiso 1 1 calc R . .
C49A C 0.6005(4) 0.5448(2) 0.0100(3) 0.0290(13) Uani 1 1 d . . .
H49C H 0.5522 0.5390 -0.0292 0.035 Uiso 1 1 calc R . .
H49D H 0.5820 0.5711 0.0526 0.035 Uiso 1 1 calc R . .
C50A C 0.6753(3) 0.5680(2) -0.0384(4) 0.0309(14) Uani 1 1 d . . .
H50C H 0.7231 0.5749 0.0010 0.037 Uiso 1 1 calc R . .
H50D H 0.6950 0.5414 -0.0800 0.037 Uiso 1 1 calc R . .
C51A C 0.6529(4) 0.6194(3) -0.0836(4) 0.0386(16) Uani 1 1 d . . .
H51C H 0.6337 0.6461 -0.0420 0.046 Uiso 1 1 calc R . .
H51D H 0.6047 0.6125 -0.1226 0.046 Uiso 1 1 calc R . .
C52A C 0.7281(5) 0.6425(3) -0.1333(4) 0.058(2) Uani 1 1 d . . .
H52D H 0.7767 0.6483 -0.0954 0.087 Uiso 1 1 calc R . .
H52E H 0.7111 0.6765 -0.1586 0.087 Uiso 1 1 calc R . .
H52F H 0.7445 0.6174 -0.1775 0.087 Uiso 1 1 calc R . .
C53A C 0.8805(3) 0.3720(2) 0.3895(3) 0.0196(12) Uani 1 1 d . . .
C54A C 0.9288(3) 0.3944(2) 0.4643(3) 0.0239(12) Uani 1 1 d . . .
H54C H 0.9725 0.3682 0.4824 0.029 Uiso 1 1 calc R . .
H54D H 0.8884 0.3993 0.5114 0.029 Uiso 1 1 calc R . .
C55A C 0.9726(4) 0.4478(2) 0.4463(3) 0.0269(13) Uani 1 1 d . . .
H55C H 1.0186 0.4421 0.4047 0.032 Uiso 1 1 calc R . .
H55D H 0.9305 0.4727 0.4215 0.032 Uiso 1 1 calc R . .
C56A C 1.0105(3) 0.4725(2) 0.5247(3) 0.0244(12) Uani 1 1 d . . .
H56C H 1.0537 0.4479 0.5485 0.029 Uiso 1 1 calc R . .
H56D H 0.9648 0.4770 0.5668 0.029 Uiso 1 1 calc R . .
C57A C 1.0522(3) 0.5266(2) 0.5083(3) 0.0242(13) Uani 1 1 d . . .
H57C H 1.0099 0.5508 0.4819 0.029 Uiso 1 1 calc R . .
H57D H 1.1000 0.5219 0.4684 0.029 Uiso 1 1 calc R . .
C58A C 1.0862(4) 0.5523(2) 0.5888(3) 0.0268(13) Uani 1 1 d . . .
H58C H 1.0407 0.5512 0.6317 0.032 Uiso 1 1 calc R . .
H58D H 1.1347 0.5307 0.6100 0.032 Uiso 1 1 calc R . .
C59A C 1.1157(4) 0.6097(3) 0.5783(4) 0.0321(14) Uani 1 1 d . . .
H59C H 1.0702 0.6306 0.5502 0.038 Uiso 1 1 calc R . .
H59D H 1.1670 0.6106 0.5422 0.038 Uiso 1 1 calc R . .
C60A C 1.1366(5) 0.6347(3) 0.6631(4) 0.0501(19) Uani 1 1 d . . .
H60D H 1.0882 0.6298 0.7011 0.075 Uiso 1 1 calc R . .
H60E H 1.1477 0.6729 0.6558 0.075 Uiso 1 1 calc R . .
H60F H 1.1874 0.6174 0.6870 0.075 Uiso 1 1 calc R . .
O1 O 0.9005(2) 1.04311(15) -0.0735(2) 0.0243(9) Uani 1 1 d . . .
H1 H 0.9521 1.0465 -0.0595 0.036 Uiso 1 1 calc R . .
O2 O 1.0518(2) 1.03907(15) 0.0111(2) 0.0244(9) Uani 1 1 d . . .
H2 H 1.0315 1.0391 0.0598 0.037 Uiso 1 1 calc R . .
O3 O 0.9696(2) 1.03508(15) 0.1593(2) 0.0244(9) Uani 1 1 d . . .
H3 H 0.9202 1.0372 0.1387 0.037 Uiso 1 1 calc R . .
O4 O 0.8215(2) 1.03540(15) 0.0742(2) 0.0240(9) Uani 1 1 d . . .
H4 H 0.8335 1.0412 0.0237 0.036 Uiso 1 1 calc R . .
O5 O 0.7836(2) 0.83399(18) -0.2665(2) 0.0360(10) Uani 1 1 d . . .
O6 O 1.2393(2) 0.83162(18) -0.1193(2) 0.0341(10) Uani 1 1 d . . .
O7 O 1.0833(2) 0.81814(17) 0.3317(2) 0.0325(10) Uani 1 1 d . . .
O8 O 0.6204(2) 0.82713(16) 0.1787(2) 0.0260(9) Uani 1 1 d . . .
C1 C 0.8904(3) 0.9969(2) -0.1202(3) 0.0183(11) Uani 1 1 d . . .
C2 C 0.8098(3) 0.9743(2) -0.1248(3) 0.0185(11) Uani 1 1 d . . .
C3 C 0.7991(3) 0.9277(2) -0.1712(3) 0.0193(12) Uani 1 1 d . . .
H3A1 H 0.7440 0.9120 -0.1755 0.023 Uiso 1 1 calc R . .
C4 C 0.8688(3) 0.9035(2) -0.2118(3) 0.0210(12) Uani 1 1 d . . .
C5 C 0.9483(3) 0.9281(2) -0.2069(3) 0.0202(12) Uani 1 1 d . . .
H5 H 0.9952 0.9126 -0.2356 0.024 Uiso 1 1 calc R . .
C6 C 0.9610(3) 0.9746(2) -0.1613(3) 0.0185(11) Uani 1 1 d . . .
C7 C 1.0505(3) 0.9977(2) -0.1549(3) 0.0197(12) Uani 1 1 d . . .
H7A H 1.0468 1.0367 -0.1459 0.024 Uiso 1 1 calc R . .
H7B H 1.0810 0.9915 -0.2083 0.024 Uiso 1 1 calc R . .
C8 C 1.0978(3) 0.9930(2) -0.0011(3) 0.0180(11) Uani 1 1 d . . .
C9 C 1.1010(3) 0.9724(2) -0.0830(3) 0.0189(11) Uani 1 1 d . . .
C10 C 1.1467(3) 0.9257(2) -0.0971(3) 0.0184(12) Uani 1 1 d . . .
H10 H 1.1501 0.9114 -0.1521 0.022 Uiso 1 1 calc R . .
C11 C 1.1878(3) 0.8994(2) -0.0302(3) 0.0216(12) Uani 1 1 d . . .
C12 C 1.1835(3) 0.9209(2) 0.0503(3) 0.0200(12) Uani 1 1 d . . .
H12 H 1.2115 0.9030 0.0952 0.024 Uiso 1 1 calc R . .
C13 C 1.1396(3) 0.9679(2) 0.0664(3) 0.0200(11) Uani 1 1 d . . .
C14 C 1.1347(3) 0.9886(2) 0.1566(3) 0.0214(12) Uani 1 1 d . . .
H14A H 1.1884 0.9798 0.1866 0.026 Uiso 1 1 calc R . .
H14B H 1.1284 1.0279 0.1560 0.026 Uiso 1 1 calc R . .
C15 C 0.9790(3) 0.9865(2) 0.1997(3) 0.0200(12) Uani 1 1 d . . .
C16 C 1.0592(3) 0.9637(2) 0.2026(3) 0.0186(12) Uani 1 1 d . . .
C17 C 1.0698(3) 0.9153(2) 0.2447(3) 0.0192(12) Uani 1 1 d . . .
H17 H 1.1249 0.8995 0.2482 0.023 Uiso 1 1 calc R . .
C18 C 0.9995(3) 0.8897(2) 0.2820(3) 0.0183(11) Uani 1 1 d . . .
C19 C 0.9195(3) 0.9137(2) 0.2762(3) 0.0191(12) Uani 1 1 d . . .
H19 H 0.8717 0.8962 0.3005 0.023 Uiso 1 1 calc R . .
C20 C 0.9070(3) 0.9621(2) 0.2364(3) 0.0185(11) Uani 1 1 d . . .
C21 C 0.8181(3) 0.9864(2) 0.2330(3) 0.0198(11) Uani 1 1 d . . .
H21A H 0.7875 0.9777 0.2854 0.024 Uiso 1 1 calc R . .
H21B H 0.8230 1.0257 0.2292 0.024 Uiso 1 1 calc R . .
C22 C 0.7714(3) 0.9901(2) 0.0800(3) 0.0187(11) Uani 1 1 d . . .
C23 C 0.7670(3) 0.9659(2) 0.1589(3) 0.0188(11) Uani 1 1 d . . .
C24 C 0.7159(3) 0.9208(2) 0.1678(3) 0.0187(11) Uani 1 1 d . . .
H24 H 0.7117 0.9038 0.2209 0.022 Uiso 1 1 calc R . .
C25 C 0.6708(3) 0.9004(2) 0.0989(3) 0.0182(11) Uani 1 1 d . . .
C26 C 0.6766(3) 0.9250(2) 0.0211(3) 0.0176(11) Uani 1 1 d . . .
H26 H 0.6463 0.9106 -0.0255 0.021 Uiso 1 1 calc R . .
C27 C 0.7267(3) 0.9710(2) 0.0105(3) 0.0189(11) Uani 1 1 d . . .
C28 C 0.7339(3) 0.9963(2) -0.0762(3) 0.0200(12) Uani 1 1 d . . .
H28A H 0.6807 0.9893 -0.1082 0.024 Uiso 1 1 calc R . .
H28B H 0.7402 1.0354 -0.0700 0.024 Uiso 1 1 calc R . .
C29 C 0.8545(3) 0.8527(2) -0.2588(3) 0.0238(13) Uani 1 1 d . . .
C30 C 0.9316(3) 0.8257(3) -0.2982(4) 0.0298(14) Uani 1 1 d . . .
H30A H 0.9496 0.8467 -0.3476 0.036 Uiso 1 1 calc R . .
H30B H 0.9793 0.8261 -0.2572 0.036 Uiso 1 1 calc R . .
C31 C 0.9159(4) 0.7685(2) -0.3254(4) 0.0357(16) Uani 1 1 d . . .
H31A H 0.9634 0.7572 -0.3621 0.043 Uiso 1 1 calc R . .
H31B H 0.8627 0.7673 -0.3591 0.043 Uiso 1 1 calc R . .
C32 C 0.9082(4) 0.7289(3) -0.2536(4) 0.0373(15) Uani 1 1 d . . .
H32A H 0.8968 0.6932 -0.2776 0.045 Uiso 1 1 calc R . .
H32B H 0.8581 0.7389 -0.2194 0.045 Uiso 1 1 calc R . .
C33 C 0.9863(4) 0.7248(3) -0.1954(4) 0.0390(16) Uani 1 1 d . . .
H33A H 1.0385 0.7224 -0.2300 0.047 Uiso 1 1 calc R . .
H33B H 0.9903 0.7578 -0.1614 0.047 Uiso 1 1 calc R . .
C34 C 0.9828(4) 0.6766(3) -0.1367(4) 0.0427(17) Uani 1 1 d . . .
H34A H 0.9259 0.6757 -0.1099 0.051 Uiso 1 1 calc R . .
H34B H 0.9885 0.6437 -0.1707 0.051 Uiso 1 1 calc R . .
C35 C 1.0508(4) 0.6758(3) -0.0681(4) 0.0479(18) Uani 1 1 d . . .
H35A H 1.0430 0.7075 -0.0320 0.058 Uiso 1 1 calc R . .
H35B H 1.0419 0.6438 -0.0328 0.058 Uiso 1 1 calc R . .
C36 C 1.1408(4) 0.6754(3) -0.0998(5) 0.055(2) Uani 1 1 d . . .
H36A H 1.1491 0.6444 -0.1364 0.083 Uiso 1 1 calc R . .
H36B H 1.1805 0.6733 -0.0522 0.083 Uiso 1 1 calc R . .
H36C H 1.1516 0.7082 -0.1315 0.083 Uiso 1 1 calc R . .
C37 C 1.2316(3) 0.8477(2) -0.0479(3) 0.0238(13) Uani 1 1 d . . .
C38 C 1.2622(3) 0.8134(2) 0.0249(3) 0.0272(13) Uani 1 1 d . . .
H38A H 1.2943 0.8359 0.0652 0.033 Uiso 1 1 calc R . .
H38B H 1.3013 0.7855 0.0037 0.033 Uiso 1 1 calc R . .
C39 C 1.1867(4) 0.7870(3) 0.0697(4) 0.0317(14) Uani 1 1 d . . .
H39A H 1.1585 0.8138 0.1057 0.038 Uiso 1 1 calc R . .
H39B H 1.1445 0.7751 0.0272 0.038 Uiso 1 1 calc R . .
C40 C 1.2123(3) 0.7393(2) 0.1235(3) 0.0305(14) Uani 1 1 d . . .
H40A H 1.2409 0.7124 0.0879 0.037 Uiso 1 1 calc R . .
H40B H 1.2537 0.7511 0.1668 0.037 Uiso 1 1 calc R . .
C41 C 1.1361(4) 0.7138(3) 0.1659(4) 0.0359(16) Uani 1 1 d . . .
H41A H 1.0926 0.7056 0.1226 0.043 Uiso 1 1 calc R . .
H41B H 1.1108 0.7402 0.2049 0.043 Uiso 1 1 calc R . .
C42 C 1.1555(4) 0.6630(2) 0.2148(3) 0.0329(15) Uani 1 1 d . . .
H42A H 1.1951 0.6714 0.2615 0.039 Uiso 1 1 calc R . .
H42B H 1.1844 0.6372 0.1773 0.039 Uiso 1 1 calc R . .
C43 C 1.0750(4) 0.6374(3) 0.2499(4) 0.0449(18) Uani 1 1 d . . .
H43A H 1.0441 0.6641 0.2840 0.054 Uiso 1 1 calc R . .
H43B H 1.0372 0.6269 0.2028 0.054 Uiso 1 1 calc R . .
C44 C 1.0936(5) 0.5887(3) 0.3036(4) 0.0507(19) Uani 1 1 d . . .
H44A H 1.1303 0.5640 0.2725 0.076 Uiso 1 1 calc R . .
H44B H 1.0398 0.5708 0.3177 0.076 Uiso 1 1 calc R . .
H44C H 1.1227 0.5998 0.3553 0.076 Uiso 1 1 calc R . .
C45 C 1.0126(3) 0.8384(2) 0.3264(3) 0.0218(12) Uani 1 1 d . . .
C46 C 0.9357(3) 0.8108(2) 0.3646(3) 0.0235(12) Uani 1 1 d . . .
H46A H 0.8922 0.8053 0.3201 0.028 Uiso 1 1 calc R . .
H46B H 0.9105 0.8347 0.4073 0.028 Uiso 1 1 calc R . .
C47 C 0.9556(3) 0.7572(2) 0.4052(3) 0.0279(13) Uani 1 1 d . . .
H47A H 0.9989 0.7626 0.4499 0.034 Uiso 1 1 calc R . .
H47B H 0.9807 0.7332 0.3626 0.034 Uiso 1 1 calc R . .
C48 C 0.8775(3) 0.7304(2) 0.4429(3) 0.0283(13) Uani 1 1 d . . .
H48A H 0.8504 0.7552 0.4830 0.034 Uiso 1 1 calc R . .
H48B H 0.8357 0.7230 0.3976 0.034 Uiso 1 1 calc R . .
C49 C 0.8982(3) 0.6790(2) 0.4874(4) 0.0301(14) Uani 1 1 d . . .
H49A H 0.9464 0.6856 0.5266 0.036 Uiso 1 1 calc R . .
H49B H 0.9178 0.6526 0.4454 0.036 Uiso 1 1 calc R . .
C50 C 0.8244(3) 0.6546(2) 0.5366(4) 0.0290(14) Uani 1 1 d . . .
H50A H 0.8035 0.6812 0.5776 0.035 Uiso 1 1 calc R . .
H50B H 0.7769 0.6467 0.4973 0.035 Uiso 1 1 calc R . .
C51 C 0.8479(4) 0.6036(3) 0.5834(4) 0.0363(15) Uani 1 1 d . . .
H51A H 0.8681 0.5767 0.5425 0.044 Uiso 1 1 calc R . .
H51B H 0.8957 0.6113 0.6225 0.044 Uiso 1 1 calc R . .
C52 C 0.7745(4) 0.5805(3) 0.6323(4) 0.054(2) Uani 1 1 d . . .
H52A H 0.7544 0.6069 0.6731 0.081 Uiso 1 1 calc R . .
H52B H 0.7936 0.5483 0.6619 0.081 Uiso 1 1 calc R . .
H52C H 0.7278 0.5714 0.5938 0.081 Uiso 1 1 calc R . .
C53 C 0.6196(3) 0.8502(2) 0.1112(3) 0.0211(12) Uani 1 1 d . . .
C54 C 0.5672(3) 0.8290(2) 0.0391(3) 0.0240(12) Uani 1 1 d . . .
H54A H 0.6050 0.8241 -0.0098 0.029 Uiso 1 1 calc R . .
H54B H 0.5237 0.8560 0.0237 0.029 Uiso 1 1 calc R . .
C55 C 0.5223(3) 0.7766(2) 0.0572(3) 0.0241(12) Uani 1 1 d . . .
H55A H 0.4752 0.7829 0.0972 0.029 Uiso 1 1 calc R . .
H55B H 0.5633 0.7516 0.0839 0.029 Uiso 1 1 calc R . .
C56 C 0.4864(3) 0.7512(2) -0.0226(3) 0.0244(12) Uani 1 1 d . . .
H56A H 0.4432 0.7754 -0.0474 0.029 Uiso 1 1 calc R . .
H56B H 0.5331 0.7470 -0.0637 0.029 Uiso 1 1 calc R . .
C57 C 0.4453(3) 0.6968(2) -0.0071(3) 0.0249(13) Uani 1 1 d . . .
H57A H 0.4879 0.6728 0.0194 0.030 Uiso 1 1 calc R . .
H57B H 0.3973 0.7011 0.0326 0.030 Uiso 1 1 calc R . .
C58 C 0.4123(4) 0.6710(2) -0.0870(3) 0.0301(14) Uani 1 1 d . . .
H58A H 0.4581 0.6724 -0.1296 0.036 Uiso 1 1 calc R . .
H58B H 0.3638 0.6924 -0.1084 0.036 Uiso 1 1 calc R . .
C59 C 0.3831(4) 0.6132(3) -0.0778(4) 0.0313(14) Uani 1 1 d . . .
H59A H 0.4285 0.5924 -0.0493 0.038 Uiso 1 1 calc R . .
H59B H 0.3314 0.6120 -0.0423 0.038 Uiso 1 1 calc R . .
C60 C 0.3632(5) 0.5876(3) -0.1618(4) 0.054(2) Uani 1 1 d . . .
H60A H 0.3130 0.6049 -0.1868 0.081 Uiso 1 1 calc R . .
H60B H 0.3514 0.5495 -0.1537 0.081 Uiso 1 1 calc R . .
H60C H 0.4122 0.5918 -0.1992 0.081 Uiso 1 1 calc R . .
O1H O 0.71529(17) 0.75229(11) -0.00290(17) 0.0382(6) Uani 1 1 d . . .
C1H C 0.7884(4) 0.7595(2) 0.0198(3) 0.0296(12) Uani 1 1 d . . .
C2H C 0.8360(4) 0.7212(2) 0.0766(3) 0.0272(13) Uani 1 1 d . . .
H2H H 0.8802 0.7036 0.0408 0.033 Uiso 1 1 calc R . .
C3H C 0.8854(4) 0.7521(3) 0.1445(3) 0.0334(13) Uani 1 1 d . . .
H3H1 H 0.8443 0.7684 0.1840 0.040 Uiso 1 1 calc R . .
H3H2 H 0.9218 0.7270 0.1765 0.040 Uiso 1 1 calc R . .
C4H C 0.9411(4) 0.7958(3) 0.1064(4) 0.0337(14) Uani 1 1 d . . .
H4H1 H 0.9718 0.8148 0.1519 0.040 Uiso 1 1 calc R . .
H4H2 H 0.9844 0.7792 0.0696 0.040 Uiso 1 1 calc R . .
C5H C 0.8895(3) 0.8356(2) 0.0561(3) 0.0288(14) Uani 1 1 d . . .
H5H H 0.8469 0.8522 0.0946 0.035 Uiso 1 1 calc R . .
C6H C 0.8401(3) 0.8067(3) -0.0131(3) 0.0294(13) Uani 1 1 d . . .
H6H1 H 0.8810 0.7936 -0.0557 0.035 Uiso 1 1 calc R . .
H6H2 H 0.8010 0.8322 -0.0409 0.035 Uiso 1 1 calc R . .
C7H C 0.9445(4) 0.8802(3) 0.0202(4) 0.0384(16) Uani 1 1 d . . .
H7H1 H 0.9736 0.8990 0.0661 0.058 Uiso 1 1 calc R . .
H7H2 H 0.9082 0.9054 -0.0107 0.058 Uiso 1 1 calc R . .
H7H3 H 0.9871 0.8650 -0.0178 0.058 Uiso 1 1 calc R . .
C8H C 0.7798(4) 0.6764(2) 0.1104(4) 0.0329(14) Uani 1 1 d . . .
H8H H 0.7423 0.6649 0.0628 0.039 Uiso 1 1 calc R . .
C9H C 0.8330(4) 0.6278(3) 0.1352(4) 0.0416(17) Uani 1 1 d . . .
H9H1 H 0.8710 0.6372 0.1819 0.062 Uiso 1 1 calc R . .
H9H2 H 0.8672 0.6162 0.0871 0.062 Uiso 1 1 calc R . .
H9H3 H 0.7950 0.5988 0.1524 0.062 Uiso 1 1 calc R . .
C10H C 0.7205(4) 0.6939(3) 0.1804(4) 0.0436(17) Uani 1 1 d . . .
H10E H 0.6797 0.6653 0.1924 0.065 Uiso 1 1 calc R . .
H10F H 0.6894 0.7260 0.1630 0.065 Uiso 1 1 calc R . .
H10G H 0.7542 0.7016 0.2309 0.065 Uiso 1 1 calc R . .
O1G O 0.5945(2) 0.48846(12) 0.29308(17) 0.0463(7) Uani 1 1 d . . .
C1G C 0.7179(3) 0.4583(2) 0.4720(3) 0.0328(13) Uani 1 1 d . . .
H1G1 H 0.7593 0.4425 0.4323 0.039 Uiso 1 1 calc R . .
H1G2 H 0.7511 0.4759 0.5173 0.039 Uiso 1 1 calc R . .
C2G C 0.6653(4) 0.5007(2) 0.4258(3) 0.0280(14) Uani 1 1 d . . .
H2G H 0.6284 0.5177 0.4693 0.034 Uiso 1 1 calc R . .
C3G C 0.6049(3) 0.4735(3) 0.3653(3) 0.0319(12) Uani 1 1 d . . .
C4G C 0.5540(4) 0.4279(2) 0.3997(4) 0.0317(14) Uani 1 1 d . . .
H4G1 H 0.5227 0.4104 0.3531 0.038 Uiso 1 1 calc R . .
H4G2 H 0.5112 0.4420 0.4395 0.038 Uiso 1 1 calc R . .
C5G C 0.6094(4) 0.3862(2) 0.4446(3) 0.0297(14) Uani 1 1 d . . .
H5G H 0.6481 0.3699 0.4018 0.036 Uiso 1 1 calc R . .
C6G C 0.6655(3) 0.4140(2) 0.5098(3) 0.0292(13) Uani 1 1 d . . .
H6G1 H 0.6288 0.4290 0.5545 0.035 Uiso 1 1 calc R . .
H6G2 H 0.7043 0.3875 0.5359 0.035 Uiso 1 1 calc R . .
C7G C 0.5554(4) 0.3423(3) 0.4801(4) 0.0378(16) Uani 1 1 d . . .
H7G1 H 0.5924 0.3148 0.5048 0.057 Uiso 1 1 calc R . .
H7G2 H 0.5206 0.3265 0.4353 0.057 Uiso 1 1 calc R . .
H7G3 H 0.5179 0.3569 0.5235 0.057 Uiso 1 1 calc R . .
C8G C 0.7213(4) 0.5460(2) 0.3897(4) 0.0323(15) Uani 1 1 d . . .
H8G H 0.7608 0.5576 0.4357 0.039 Uiso 1 1 calc R . .
C9G C 0.7773(4) 0.5292(3) 0.3155(4) 0.0452(18) Uani 1 1 d . . .
H9G1 H 0.8077 0.4962 0.3295 0.068 Uiso 1 1 calc R . .
H9G2 H 0.8187 0.5575 0.3035 0.068 Uiso 1 1 calc R . .
H9G3 H 0.7411 0.5233 0.2660 0.068 Uiso 1 1 calc R . .
C10G C 0.6676(4) 0.5945(3) 0.3659(4) 0.0466(18) Uani 1 1 d . . .
H10B H 0.6311 0.5856 0.3178 0.070 Uiso 1 1 calc R . .
H10C H 0.7054 0.6242 0.3512 0.070 Uiso 1 1 calc R . .
H10D H 0.6318 0.6048 0.4135 0.070 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
C1A O1A H1A 109.5 . . ?
C8A O2A H2A 109.5 . . ?
C15A O3A H3A 109.5 . . ?
C22A O4A H4A 109.4 . . ?
O1A C1A C6A 121.2(4) . . ?
O1A C1A C2A 117.1(4) . . ?
C6A C1A C2A 121.7(5) . . ?
C3A C2A C1A 118.0(5) . . ?
C3A C2A C28A 120.6(5) . . ?
C1A C2A C28A 121.2(5) . . ?
C2A C3A C4A 121.2(5) . . ?
C2A C3A H3A2 119.4 . . ?
C4A C3A H3A2 119.4 . . ?
C3A C4A C5A 119.7(5) . . ?
C3A C4A C29A 119.0(5) . . ?
C5A C4A C29A 121.3(5) . . ?
C6A C5A C4A 121.0(5) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
C5A C6A C1A 118.5(5) . . ?
C5A C6A C7A 119.2(5) . . ?
C1A C6A C7A 122.3(5) . . ?
C9A C7A C6A 111.6(4) . . ?
C9A C7A H7C 109.3 . . ?
C6A C7A H7C 109.2 . . ?
C9A C7A H7D 109.4 . . ?
C6A C7A H7D 109.4 . . ?
H7C C7A H7D 108.0 . . ?
O2A C8A C13A 120.4(4) . . ?
O2A C8A C9A 117.7(5) . . ?
C13A C8A C9A 121.9(5) . . ?
C10A C9A C8A 118.1(5) . . ?
C10A C9A C7A 120.8(4) . . ?
C8A C9A C7A 120.9(5) . . ?
C9A C10A C11A 122.1(5) . . ?
C9A C10A H10A 119.0 . . ?
C11A C10A H10A 118.9 . . ?
C10A C11A C12A 118.2(5) . . ?
C10A C11A C37A 119.8(5) . . ?
C12A C11A C37A 122.0(5) . . ?
C13A C12A C11A 121.7(5) . . ?
C13A C12A H12A 119.1 . . ?
C11A C12A H12A 119.2 . . ?
C12A C13A C8A 117.9(4) . . ?
C12A C13A C14A 119.1(5) . . ?
C8A C13A C14A 122.8(5) . . ?
C13A C14A C16A 111.6(4) . . ?
C13A C14A H14C 109.3 . . ?
C16A C14A H14C 109.3 . . ?
C13A C14A H14D 109.3 . . ?
C16A C14A H14D 109.3 . . ?
H14C C14A H14D 107.9 . . ?
O3A C15A C20A 120.9(4) . . ?
O3A C15A C16A 117.3(4) . . ?
C20A C15A C16A 121.8(5) . . ?
C17A C16A C15A 118.0(5) . . ?
C17A C16A C14A 121.3(5) . . ?
C15A C16A C14A 120.6(5) . . ?
C16A C17A C18A 121.5(5) . . ?
C16A C17A H17A 119.3 . . ?
C18A C17A H17A 119.2 . . ?
C19A C18A C17A 119.2(5) . . ?
C19A C18A C45A 121.4(5) . . ?
C17A C18A C45A 119.4(5) . . ?
C18A C19A C20A 121.1(5) . . ?
C18A C19A H19A 119.5 . . ?
C20A C19A H19A 119.4 . . ?
C15A C20A C19A 118.4(4) . . ?
C15A C20A C21A 122.7(5) . . ?
C19A C20A C21A 118.8(4) . . ?
C23A C21A C20A 112.4(4) . . ?
C23A C21A H21C 109.2 . . ?
C20A C21A H21C 109.1 . . ?
C23A C21A H21D 109.1 . . ?
C20A C21A H21D 109.1 . . ?
H21C C21A H21D 107.9 . . ?
O4A C22A C27A 121.1(4) . . ?
O4A C22A C23A 117.5(4) . . ?
C27A C22A C23A 121.4(5) . . ?
C24A C23A C22A 118.7(5) . . ?
C24A C23A C21A 120.7(4) . . ?
C22A C23A C21A 120.6(5) . . ?
C23A C24A C25A 121.5(5) . . ?
C23A C24A H24A 119.3 . . ?
C25A C24A H24A 119.3 . . ?
C24A C25A C26A 117.7(5) . . ?
C24A C25A C53A 118.9(4) . . ?
C26A C25A C53A 123.4(5) . . ?
C27A C26A C25A 122.4(5) . . ?
C27A C26A H26A 118.8 . . ?
C25A C26A H26A 118.8 . . ?
C26A C27A C22A 118.3(4) . . ?
C26A C27A C28A 120.4(4) . . ?
C22A C27A C28A 121.2(5) . . ?
C2A C28A C27A 110.8(4) . . ?
C2A C28A H28C 109.5 . . ?
C27A C28A H28C 109.4 . . ?
C2A C28A H28D 109.5 . . ?
C27A C28A H28D 109.5 . . ?
H28C C28A H28D 108.1 . . ?
O5A C29A C4A 120.7(5) . . ?
O5A C29A C30A 121.1(5) . . ?
C4A C29A C30A 118.1(5) . . ?
C29A C30A C31A 114.7(5) . . ?
C29A C30A H30C 108.6 . . ?
C31A C30A H30C 108.6 . . ?
C29A C30A H30D 108.6 . . ?
C31A C30A H30D 108.6 . . ?
H30C C30A H30D 107.6 . . ?
C30A C31A C32A 114.4(5) . . ?
C30A C31A H31C 108.7 . . ?
C32A C31A H31C 108.6 . . ?
C30A C31A H31D 108.7 . . ?
C32A C31A H31D 108.6 . . ?
H31C C31A H31D 107.6 . . ?
C33A C32A C31A 114.2(5) . . ?
C33A C32A H32C 108.7 . . ?
C31A C32A H32C 108.8 . . ?
C33A C32A H32D 108.7 . . ?
C31A C32A H32D 108.7 . . ?
H32C C32A H32D 107.6 . . ?
C34A C33A C32A 112.4(5) . . ?
C34A C33A H33C 109.1 . . ?
C32A C33A H33C 109.2 . . ?
C34A C33A H33D 109.1 . . ?
C32A C33A H33D 109.1 . . ?
H33C C33A H33D 107.9 . . ?
C33A C34A C35A 115.6(6) . . ?
C33A C34A H34C 108.4 . . ?
C35A C34A H34C 108.4 . . ?
C33A C34A H34D 108.4 . . ?
C35A C34A H34D 108.3 . . ?
H34C C34A H34D 107.5 . . ?
C36A C35A C34A 113.8(5) . . ?
C36A C35A H35C 108.8 . . ?
C34A C35A H35C 108.9 . . ?
C36A C35A H35D 108.8 . . ?
C34A C35A H35D 108.7 . . ?
H35C C35A H35D 107.7 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O6A C37A C11A 120.3(5) . . ?
O6A C37A C38A 118.9(5) . . ?
C11A C37A C38A 120.8(4) . . ?
C37A C38A C39A 110.9(4) . . ?
C37A C38A H38C 109.5 . . ?
C39A C38A H38C 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C39A C38A H38D 109.4 . . ?
H38C C38A H38D 108.1 . . ?
C40A C39A C38A 113.7(4) . . ?
C40A C39A H39C 108.8 . . ?
C38A C39A H39C 108.8 . . ?
C40A C39A H39D 108.8 . . ?
C38A C39A H39D 108.8 . . ?
H39C C39A H39D 107.7 . . ?
C39A C40A C41A 111.3(4) . . ?
C39A C40A H40C 109.3 . . ?
C41A C40A H40C 109.4 . . ?
C39A C40A H40D 109.3 . . ?
C41A C40A H40D 109.4 . . ?
H40C C40A H40D 108.0 . . ?
C42A C41A C40A 114.4(5) . . ?
C42A C41A H41C 108.7 . . ?
C40A C41A H41C 108.7 . . ?
C42A C41A H41D 108.7 . . ?
C40A C41A H41D 108.6 . . ?
H41C C41A H41D 107.6 . . ?
C41A C42A C43A 112.0(5) . . ?
C41A C42A H42C 109.2 . . ?
C43A C42A H42C 109.2 . . ?
C41A C42A H42D 109.2 . . ?
C43A C42A H42D 109.2 . . ?
H42C C42A H42D 107.9 . . ?
C44A C43A C42A 114.3(6) . . ?
C44A C43A H43C 108.7 . . ?
C42A C43A H43C 108.7 . . ?
C44A C43A H43D 108.7 . . ?
C42A C43A H43D 108.6 . . ?
H43C C43A H43D 107.6 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
O7A C45A C18A 120.5(5) . . ?
O7A C45A C46A 121.0(5) . . ?
C18A C45A C46A 118.5(4) . . ?
C47A C46A C45A 113.8(4) . . ?
C47A C46A H46C 108.8 . . ?
C45A C46A H46C 108.7 . . ?
C47A C46A H46D 108.9 . . ?
C45A C46A H46D 108.8 . . ?
H46C C46A H46D 107.7 . . ?
C46A C47A C48A 112.2(4) . . ?
C46A C47A H47C 109.2 . . ?
C48A C47A H47C 109.2 . . ?
C46A C47A H47D 109.1 . . ?
C48A C47A H47D 109.1 . . ?
H47C C47A H47D 107.9 . . ?
C47A C48A C49A 112.6(4) . . ?
C47A C48A H48C 109.1 . . ?
C49A C48A H48C 109.1 . . ?
C47A C48A H48D 109.0 . . ?
C49A C48A H48D 109.0 . . ?
H48C C48A H48D 107.8 . . ?
C50A C49A C48A 113.6(5) . . ?
C50A C49A H49C 108.9 . . ?
C48A C49A H49C 108.8 . . ?
C50A C49A H49D 108.8 . . ?
C48A C49A H49D 108.9 . . ?
H49C C49A H49D 107.7 . . ?
C51A C50A C49A 112.9(5) . . ?
C51A C50A H50C 109.0 . . ?
C49A C50A H50C 109.0 . . ?
C51A C50A H50D 109.0 . . ?
C49A C50A H50D 109.0 . . ?
H50C C50A H50D 107.8 . . ?
C50A C51A C52A 112.9(5) . . ?
C50A C51A H51C 109.0 . . ?
C52A C51A H51C 109.1 . . ?
C50A C51A H51D 109.0 . . ?
C52A C51A H51D 108.9 . . ?
H51C C51A H51D 107.8 . . ?
C51A C52A H52D 109.4 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.6 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
O8A C53A C25A 120.6(5) . . ?
O8A C53A C54A 121.1(5) . . ?
C25A C53A C54A 118.3(4) . . ?
C53A C54A C55A 113.4(4) . . ?
C53A C54A H54C 108.8 . . ?
C55A C54A H54C 108.9 . . ?
C53A C54A H54D 108.9 . . ?
C55A C54A H54D 108.9 . . ?
H54C C54A H54D 107.7 . . ?
C56A C55A C54A 112.1(4) . . ?
C56A C55A H55C 109.2 . . ?
C54A C55A H55C 109.2 . . ?
C56A C55A H55D 109.2 . . ?
C54A C55A H55D 109.1 . . ?
H55C C55A H55D 107.9 . . ?
C55A C56A C57A 112.9(4) . . ?
C55A C56A H56C 109.0 . . ?
C57A C56A H56C 109.0 . . ?
C55A C56A H56D 109.0 . . ?
C57A C56A H56D 109.0 . . ?
H56C C56A H56D 107.8 . . ?
C56A C57A C58A 112.1(4) . . ?
C56A C57A H57C 109.2 . . ?
C58A C57A H57C 109.1 . . ?
C56A C57A H57D 109.2 . . ?
C58A C57A H57D 109.2 . . ?
H57C C57A H57D 107.9 . . ?
C59A C58A C57A 114.2(5) . . ?
C59A C58A H58C 108.8 . . ?
C57A C58A H58C 108.7 . . ?
C59A C58A H58D 108.7 . . ?
C57A C58A H58D 108.7 . . ?
H58C C58A H58D 107.6 . . ?
C58A C59A C60A 110.8(5) . . ?
C58A C59A H59C 109.4 . . ?
C60A C59A H59C 109.5 . . ?
C58A C59A H59D 109.5 . . ?
C60A C59A H59D 109.5 . . ?
H59C C59A H59D 108.1 . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.4 . . ?
H60D C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C1 O1 H1 109.5 . . ?
C8 O2 H2 109.5 . . ?
C15 O3 H3 109.5 . . ?
C22 O4 H4 109.5 . . ?
C2 C1 O1 118.1(4) . . ?
C2 C1 C6 122.3(5) . . ?
O1 C1 C6 119.7(4) . . ?
C1 C2 C3 118.5(5) . . ?
C1 C2 C28 122.6(5) . . ?
C3 C2 C28 118.7(4) . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3A1 119.6 . . ?
C4 C3 H3A1 119.5 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 C29 122.5(5) . . ?
C3 C4 C29 118.8(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 117.8(5) . . ?
C5 C6 C7 119.1(4) . . ?
C1 C6 C7 123.1(5) . . ?
C6 C7 C9 111.5(4) . . ?
C6 C7 H7A 109.4 . . ?
C9 C7 H7A 109.4 . . ?
C6 C7 H7B 109.3 . . ?
C9 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O2 C8 C13 120.6(4) . . ?
O2 C8 C9 117.5(4) . . ?
C13 C8 C9 121.9(5) . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 C7 119.5(4) . . ?
C8 C9 C7 121.7(5) . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 C37 122.3(5) . . ?
C10 C11 C37 118.1(5) . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C8 117.9(4) . . ?
C12 C13 C14 119.2(5) . . ?
C8 C13 C14 122.9(5) . . ?
C16 C14 C13 110.9(4) . . ?
C16 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 O3 118.3(4) . . ?
C16 C15 C20 122.4(5) . . ?
O3 C15 C20 119.4(4) . . ?
C15 C16 C17 118.9(5) . . ?
C15 C16 C14 121.4(5) . . ?
C17 C16 C14 119.6(5) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 C45 121.9(5) . . ?
C17 C18 C45 119.3(4) . . ?
C20 C19 C18 122.3(5) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C15 117.3(5) . . ?
C19 C20 C21 119.6(4) . . ?
C15 C20 C21 123.1(5) . . ?
C23 C21 C20 112.0(4) . . ?
C23 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C23 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O4 C22 C27 120.8(4) . . ?
O4 C22 C23 116.5(4) . . ?
C27 C22 C23 122.7(5) . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 C21 119.8(4) . . ?
C22 C23 C21 121.8(5) . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 C53 121.7(5) . . ?
C24 C25 C53 118.0(4) . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 117.7(4) . . ?
C22 C27 C28 122.7(5) . . ?
C26 C27 C28 119.6(4) . . ?
C2 C28 C27 111.8(4) . . ?
C2 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C2 C28 H28B 109.2 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
O5 C29 C4 121.1(5) . . ?
O5 C29 C30 120.9(5) . . ?
C4 C29 C30 118.0(5) . . ?
C31 C30 C29 114.3(5) . . ?
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 . . ?
C30 C31 C32 114.5(5) . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 115.7(5) . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32B 108.4 . . ?
C33 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 C32 113.1(6) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 115.0(6) . . ?
C35 C34 H34A 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C35 C34 H34B 108.6 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C36 C35 C34 114.4(5) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 C11 120.9(5) . . ?
O6 C37 C38 119.7(5) . . ?
C11 C37 C38 119.3(4) . . ?
C37 C38 C39 111.1(4) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C40 C39 C38 113.6(5) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 112.2(5) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 115.2(5) . . ?
C40 C41 H41A 108.4 . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 C43 112.1(5) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 112.8(6) . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.4 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 C18 121.2(5) . . ?
O7 C45 C46 120.3(5) . . ?
C18 C45 C46 118.5(4) . . ?
C45 C46 C47 114.2(4) . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 C48 113.3(4) . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.8 . . ?
C49 C48 C47 113.1(5) . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 C50 115.0(5) . . ?
C48 C49 H49A 108.5 . . ?
C50 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
C50 C49 H49B 108.6 . . ?
H49A C49 H49B 107.5 . . ?
C51 C50 C49 113.9(5) . . ?
C51 C50 H50A 108.8 . . ?
C49 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C50 113.0(5) . . ?
C52 C51 H51A 108.9 . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.4 . . ?
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 . . ?
O8 C53 C25 120.5(5) . . ?
O8 C53 C54 120.6(5) . . ?
C25 C53 C54 118.9(4) . . ?
C53 C54 C55 114.3(4) . . ?
C53 C54 H54A 108.7 . . ?
C55 C54 H54A 108.6 . . ?
C53 C54 H54B 108.7 . . ?
C55 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C54 C55 C56 111.8(4) . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C55 113.0(4) . . ?
C57 C56 H56A 109.0 . . ?
C55 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 C56 112.7(4) . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57B 109.1 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 C59 115.1(5) . . ?
C57 C58 H58A 108.5 . . ?
C59 C58 H58A 108.4 . . ?
C57 C58 H58B 108.5 . . ?
C59 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C60 C59 C58 112.2(5) . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.4 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1H C1H C2H 123.1(5) . . ?
O1H C1H C6H 121.0(5) . . ?
C2H C1H C6H 115.8(5) . . ?
C1H C2H C8H 113.2(5) . . ?
C1H C2H C3H 110.3(5) . . ?
C8H C2H C3H 114.2(4) . . ?
C1H C2H H2H 106.1 . . ?
C8H C2H H2H 106.2 . . ?
C3H C2H H2H 106.2 . . ?
C4H C3H C2H 111.5(4) . . ?
C4H C3H H3H1 109.4 . . ?
C2H C3H H3H1 109.4 . . ?
C4H C3H H3H2 109.3 . . ?
C2H C3H H3H2 109.3 . . ?
H3H1 C3H H3H2 108.0 . . ?
C5H C4H C3H 112.2(5) . . ?
C5H C4H H4H1 109.1 . . ?
C3H C4H H4H1 109.2 . . ?
C5H C4H H4H2 109.2 . . ?
C3H C4H H4H2 109.2 . . ?
H4H1 C4H H4H2 107.9 . . ?
C4H C5H C7H 112.4(5) . . ?
C4H C5H C6H 109.7(5) . . ?
C7H C5H C6H 111.2(4) . . ?
C4H C5H H5H 107.8 . . ?
C7H C5H H5H 107.7 . . ?
C6H C5H H5H 107.8 . . ?
C5H C6H C1H 112.7(4) . . ?
C5H C6H H6H1 109.1 . . ?
C1H C6H H6H1 109.0 . . ?
C5H C6H H6H2 109.0 . . ?
C1H C6H H6H2 109.1 . . ?
H6H1 C6H H6H2 107.8 . . ?
C5H C7H H7H1 109.5 . . ?
C5H C7H H7H2 109.4 . . ?
H7H1 C7H H7H2 109.5 . . ?
C5H C7H H7H3 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
C10H C8H C2H 113.8(5) . . ?
C10H C8H C9H 112.0(5) . . ?
C2H C8H C9H 111.3(5) . . ?
C10H C8H H8H 106.4 . . ?
C2H C8H H8H 106.4 . . ?
C9H C8H H8H 106.4 . . ?
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 109.4 . . ?
H10E C10H H10F 109.5 . . ?
C8H C10H H10G 109.5 . . ?
H10E C10H H10G 109.5 . . ?
H10F C10H H10G 109.5 . . ?
C6G C1G C2G 114.2(4) . . ?
C6G C1G H1G1 108.7 . . ?
C2G C1G H1G1 108.7 . . ?
C6G C1G H1G2 108.7 . . ?
C2G C1G H1G2 108.7 . . ?
H1G1 C1G H1G2 107.6 . . ?
C3G C2G C1G 109.2(5) . . ?
C3G C2G C8G 116.6(5) . . ?
C1G C2G C8G 112.5(5) . . ?
C3G C2G H2G 105.9 . . ?
C1G C2G H2G 105.9 . . ?
C8G C2G H2G 105.9 . . ?
O1G C3G C4G 120.7(5) . . ?
O1G C3G C2G 123.0(5) . . ?
C4G C3G C2G 116.2(5) . . ?
C3G C4G C5G 113.0(5) . . ?
C3G C4G H4G1 109.0 . . ?
C5G C4G H4G1 109.0 . . ?
C3G C4G H4G2 109.0 . . ?
C5G C4G H4G2 109.0 . . ?
H4G1 C4G H4G2 107.8 . . ?
C7G C5G C6G 113.6(5) . . ?
C7G C5G C4G 111.0(5) . . ?
C6G C5G C4G 109.2(5) . . ?
C7G C5G H5G 107.6 . . ?
C6G C5G H5G 107.6 . . ?
C4G C5G H5G 107.6 . . ?
C1G C6G C5G 112.1(4) . . ?
C1G C6G H6G1 109.2 . . ?
C5G C6G H6G1 109.2 . . ?
C1G C6G H6G2 109.2 . . ?
C5G C6G H6G2 109.2 . . ?
H6G1 C6G H6G2 107.9 . . ?
C5G C7G H7G1 109.5 . . ?
C5G C7G H7G2 109.4 . . ?
H7G1 C7G H7G2 109.5 . . ?
C5G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C10G C8G C9G 110.0(5) . . ?
C10G C8G C2G 111.4(5) . . ?
C9G C8G C2G 114.4(5) . . ?
C10G C8G H8G 106.9 . . ?
C9G C8G H8G 106.9 . . ?
C2G C8G H8G 106.8 . . ?
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 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.375(6) . ?
O1A H1A 0.8400 . ?
O2A C8A 1.383(6) . ?
O2A H2A 0.8400 . ?
O3A C15A 1.378(6) . ?
O3A H3A 0.8400 . ?
O4A C22A 1.372(6) . ?
O4A H4A 0.8400 . ?
O5A C29A 1.218(6) . ?
O6A C37A 1.234(6) . ?
O7A C45A 1.218(6) . ?
O8A C53A 1.220(6) . ?
C1A C6A 1.392(7) . ?
C1A C2A 1.422(7) . ?
C2A C3A 1.384(7) . ?
C2A C28A 1.523(6) . ?
C3A C4A 1.391(7) . ?
C3A H3A2 0.9500 . ?
C4A C5A 1.400(7) . ?
C4A C29A 1.501(8) . ?
C5A C6A 1.389(7) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.531(7) . ?
C7A C9A 1.518(7) . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C8A C13A 1.397(7) . ?
C8A C9A 1.406(7) . ?
C9A C10A 1.375(8) . ?
C10A C11A 1.394(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.402(7) . ?
C11A C37A 1.480(8) . ?
C12A C13A 1.389(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.523(6) . ?
C14A C16A 1.524(7) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C20A 1.387(6) . ?
C15A C16A 1.419(7) . ?
C16A C17A 1.377(8) . ?
C17A C18A 1.397(7) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.394(7) . ?
C18A C45A 1.502(8) . ?
C19A C20A 1.395(7) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.524(6) . ?
C21A C23A 1.522(6) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C27A 1.395(7) . ?
C22A C23A 1.409(7) . ?
C23A C24A 1.378(7) . ?
C24A C25A 1.403(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.410(7) . ?
C25A C53A 1.477(8) . ?
C26A C27A 1.369(7) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.530(6) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A C30A 1.512(7) . ?
C30A C31A 1.529(8) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C32A 1.532(9) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.529(8) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.520(9) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.534(9) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.519(9) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A C38A 1.513(7) . ?
C38A C39A 1.535(7) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.519(8) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41A 1.535(8) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C42A 1.521(8) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A C43A 1.523(9) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.516(9) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A C46A 1.517(7) . ?
C46A C47A 1.518(8) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A C48A 1.524(7) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A C49A 1.541(8) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49A C50A 1.520(7) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C50A C51A 1.516(8) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C51A C52A 1.535(8) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A C54A 1.518(7) . ?
C54A C55A 1.530(8) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A C56A 1.513(7) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.527(8) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A C58A 1.529(7) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A C59A 1.520(8) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59A C60A 1.525(8) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
O1 C1 1.387(6) . ?
O1 H1 0.8400 . ?
O2 C8 1.374(6) . ?
O2 H2 0.8400 . ?
O3 C15 1.385(6) . ?
O3 H3 0.8400 . ?
O4 C22 1.384(6) . ?
O4 H4 0.8400 . ?
O5 C29 1.211(6) . ?
O6 C37 1.214(6) . ?
O7 C45 1.219(6) . ?
O8 C53 1.222(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.402(6) . ?
C2 C3 1.393(7) . ?
C2 C28 1.524(6) . ?
C3 C4 1.407(7) . ?
C3 H3A1 0.9500 . ?
C4 C5 1.390(7) . ?
C4 C29 1.494(8) . ?
C5 C6 1.387(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.518(7) . ?
C7 C9 1.528(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.405(7) . ?
C8 C9 1.405(7) . ?
C9 C10 1.392(7) . ?
C10 C11 1.407(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(7) . ?
C11 C37 1.493(8) . ?
C12 C13 1.388(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.531(6) . ?
C14 C16 1.528(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.379(7) . ?
C15 C20 1.410(6) . ?
C16 C17 1.396(7) . ?
C17 C18 1.408(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(7) . ?
C18 C45 1.483(7) . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.519(7) . ?
C21 C23 1.514(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.393(7) . ?
C22 C23 1.397(7) . ?
C23 C24 1.391(7) . ?
C24 C25 1.401(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(6) . ?
C25 C53 1.504(7) . ?
C26 C27 1.405(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.525(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.522(7) . ?
C30 C31 1.515(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.520(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.534(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.530(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.522(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.499(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.518(7) . ?
C38 C39 1.534(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.523(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.514(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.523(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.517(7) . ?
C46 C47 1.522(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.522(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.504(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.528(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.524(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.507(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.506(7) . ?
C54 C55 1.518(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.528(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.527(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.516(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.527(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.516(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O1H C1H 1.212(6) . ?
C1H C2H 1.514(8) . ?
C1H C6H 1.526(8) . ?
C2H C8H 1.526(8) . ?
C2H C3H 1.536(7) . ?
C2H H2H 1.0000 . ?
C3H C4H 1.528(8) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
C4H C5H 1.512(8) . ?
C4H H4H1 0.9900 . ?
C4H H4H2 0.9900 . ?
C5H C7H 1.524(8) . ?
C5H C6H 1.527(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 C10H 1.518(8) . ?
C8H C9H 1.527(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 . ?
O1G C3G 1.221(6) . ?
C1G C6G 1.507(7) . ?
C1G C2G 1.531(8) . ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
C2G C3G 1.510(8) . ?
C2G C8G 1.547(8) . ?
C2G H2G 1.0000 . ?
C3G C4G 1.498(8) . ?
C4G C5G 1.533(8) . ?
C4G H4G1 0.9900 . ?
C4G H4G2 0.9900 . ?
C5G C7G 1.500(8) . ?
C5G C6G 1.527(8) . ?
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 C10G 1.524(9) . ?
C8G C9G 1.534(8) . ?
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 . ?
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
O1A C1A C2A C3A 179.4(4) . . . . ?
C6A C1A C2A C3A -1.1(7) . . . . ?
O1A C1A C2A C28A 3.7(7) . . . . ?
C6A C1A C2A C28A -176.7(4) . . . . ?
C1A C2A C3A C4A 0.3(7) . . . . ?
C28A C2A C3A C4A 176.0(4) . . . . ?
C2A C3A C4A C5A 0.2(7) . . . . ?
C2A C3A C4A C29A -177.8(4) . . . . ?
C3A C4A C5A C6A -0.1(7) . . . . ?
C29A C4A C5A C6A 177.9(5) . . . . ?
C4A C5A C6A C1A -0.6(7) . . . . ?
C4A C5A C6A C7A -177.3(4) . . . . ?
O1A C1A C6A C5A -179.3(4) . . . . ?
C2A C1A C6A C5A 1.2(7) . . . . ?
O1A C1A C6A C7A -2.7(7) . . . . ?
C2A C1A C6A C7A 177.8(5) . . . . ?
C5A C6A C7A C9A 84.1(5) . . . . ?
C1A C6A C7A C9A -92.4(6) . . . . ?
O2A C8A C9A C10A 179.8(4) . . . . ?
C13A C8A C9A C10A -0.7(7) . . . . ?
O2A C8A C9A C7A 4.2(7) . . . . ?
C13A C8A C9A C7A -176.3(4) . . . . ?
C6A C7A C9A C10A -87.2(5) . . . . ?
C6A C7A C9A C8A 88.2(6) . . . . ?
C8A C9A C10A C11A -1.4(8) . . . . ?
C7A C9A C10A C11A 174.2(4) . . . . ?
C9A C10A C11A C12A 2.3(7) . . . . ?
C9A C10A C11A C37A -176.7(5) . . . . ?
C10A C11A C12A C13A -1.1(7) . . . . ?
C37A C11A C12A C13A 177.9(4) . . . . ?
C11A C12A C13A C8A -0.9(7) . . . . ?
C11A C12A C13A C14A -176.8(4) . . . . ?
O2A C8A C13A C12A -178.7(4) . . . . ?
C9A C8A C13A C12A 1.8(7) . . . . ?
O2A C8A C13A C14A -2.9(7) . . . . ?
C9A C8A C13A C14A 177.6(5) . . . . ?
C12A C13A C14A C16A 85.9(6) . . . . ?
C8A C13A C14A C16A -89.9(6) . . . . ?
O3A C15A C16A C17A -178.1(4) . . . . ?
C20A C15A C16A C17A 0.6(7) . . . . ?
O3A C15A C16A C14A 5.5(7) . . . . ?
C20A C15A C16A C14A -175.8(4) . . . . ?
C13A C14A C16A C17A -87.9(6) . . . . ?
C13A C14A C16A C15A 88.4(6) . . . . ?
C15A C16A C17A C18A -1.7(7) . . . . ?
C14A C16A C17A C18A 174.6(4) . . . . ?
C16A C17A C18A C19A 1.1(7) . . . . ?
C16A C17A C18A C45A -179.5(4) . . . . ?
C17A C18A C19A C20A 0.7(7) . . . . ?
C45A C18A C19A C20A -178.7(4) . . . . ?
O3A C15A C20A C19A 179.7(4) . . . . ?
C16A C15A C20A C19A 1.1(7) . . . . ?
O3A C15A C20A C21A -2.3(7) . . . . ?
C16A C15A C20A C21A 179.0(4) . . . . ?
C18A C19A C20A C15A -1.7(7) . . . . ?
C18A C19A C20A C21A -179.7(4) . . . . ?
C15A C20A C21A C23A -92.3(6) . . . . ?
C19A C20A C21A C23A 85.7(5) . . . . ?
O4A C22A C23A C24A -178.3(4) . . . . ?
C27A C22A C23A C24A 0.2(7) . . . . ?
O4A C22A C23A C21A 3.6(7) . . . . ?
C27A C22A C23A C21A -177.9(4) . . . . ?
C20A C21A C23A C24A -91.2(5) . . . . ?
C20A C21A C23A C22A 86.9(6) . . . . ?
C22A C23A C24A C25A -0.9(7) . . . . ?
C21A C23A C24A C25A 177.1(4) . . . . ?
C23A C24A C25A C26A 1.4(7) . . . . ?
C23A C24A C25A C53A -177.0(4) . . . . ?
C24A C25A C26A C27A -1.1(7) . . . . ?
C53A C25A C26A C27A 177.2(4) . . . . ?
C25A C26A C27A C22A 0.4(7) . . . . ?
C25A C26A C27A C28A -178.0(4) . . . . ?
O4A C22A C27A C26A 178.6(4) . . . . ?
C23A C22A C27A C26A 0.1(7) . . . . ?
O4A C22A C27A C28A -3.1(7) . . . . ?
C23A C22A C27A C28A 178.5(4) . . . . ?
C3A C2A C28A C27A -84.0(6) . . . . ?
C1A C2A C28A C27A 91.6(6) . . . . ?
C26A C27A C28A C2A 90.5(6) . . . . ?
C22A C27A C28A C2A -87.8(6) . . . . ?
C3A C4A C29A O5A -5.6(8) . . . . ?
C5A C4A C29A O5A 176.4(5) . . . . ?
C3A C4A C29A C30A 176.2(5) . . . . ?
C5A C4A C29A C30A -1.8(8) . . . . ?
O5A C29A C30A C31A 14.7(8) . . . . ?
C4A C29A C30A C31A -167.1(5) . . . . ?
C29A C30A C31A C32A 71.5(7) . . . . ?
C30A C31A C32A C33A 60.0(7) . . . . ?
C31A C32A C33A C34A 166.7(5) . . . . ?
C32A C33A C34A C35A 171.0(5) . . . . ?
C33A C34A C35A C36A 58.5(8) . . . . ?
C10A C11A C37A O6A -6.8(7) . . . . ?
C12A C11A C37A O6A 174.3(5) . . . . ?
C10A C11A C37A C38A 169.2(5) . . . . ?
C12A C11A C37A C38A -9.7(7) . . . . ?
O6A C37A C38A C39A 104.1(6) . . . . ?
C11A C37A C38A C39A -72.0(6) . . . . ?
C37A C38A C39A C40A -163.3(4) . . . . ?
C38A C39A C40A C41A 179.5(5) . . . . ?
C39A C40A C41A C42A -174.9(5) . . . . ?
C40A C41A C42A C43A 175.4(5) . . . . ?
C41A C42A C43A C44A 174.8(5) . . . . ?
C19A C18A C45A O7A 178.7(5) . . . . ?
C17A C18A C45A O7A -0.6(7) . . . . ?
C19A C18A C45A C46A 0.8(7) . . . . ?
C17A C18A C45A C46A -178.6(4) . . . . ?
O7A C45A C46A C47A 3.8(7) . . . . ?
C18A C45A C46A C47A -178.2(4) . . . . ?
C45A C46A C47A C48A 178.2(4) . . . . ?
C46A C47A C48A C49A 177.8(4) . . . . ?
C47A C48A C49A C50A -172.5(5) . . . . ?
C48A C49A C50A C51A 178.3(5) . . . . ?
C49A C50A C51A C52A -179.4(5) . . . . ?
C24A C25A C53A O8A 0.5(7) . . . . ?
C26A C25A C53A O8A -177.8(5) . . . . ?
C24A C25A C53A C54A 179.6(4) . . . . ?
C26A C25A C53A C54A 1.3(7) . . . . ?
O8A C53A C54A C55A 3.7(7) . . . . ?
C25A C53A C54A C55A -175.4(4) . . . . ?
C53A C54A C55A C56A 172.7(4) . . . . ?
C54A C55A C56A C57A -178.3(5) . . . . ?
C55A C56A C57A C58A 177.2(4) . . . . ?
C56A C57A C58A C59A -170.9(5) . . . . ?
C57A C58A C59A C60A 172.0(5) . . . . ?
O1 C1 C2 C3 -179.6(4) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
O1 C1 C2 C28 -4.0(7) . . . . ?
C6 C1 C2 C28 176.2(4) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C28 C2 C3 C4 -175.0(4) . . . . ?
C2 C3 C4 C5 -2.1(7) . . . . ?
C2 C3 C4 C29 178.3(4) . . . . ?
C3 C4 C5 C6 2.0(8) . . . . ?
C29 C4 C5 C6 -178.4(5) . . . . ?
C4 C5 C6 C1 -0.6(7) . . . . ?
C4 C5 C6 C7 176.8(5) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
O1 C1 C6 C5 179.5(4) . . . . ?
C2 C1 C6 C7 -178.0(5) . . . . ?
O1 C1 C6 C7 2.2(7) . . . . ?
C5 C6 C7 C9 -85.8(5) . . . . ?
C1 C6 C7 C9 91.5(6) . . . . ?
O2 C8 C9 C10 -179.6(4) . . . . ?
C13 C8 C9 C10 0.4(7) . . . . ?
O2 C8 C9 C7 -4.2(7) . . . . ?
C13 C8 C9 C7 175.7(4) . . . . ?
C6 C7 C9 C10 87.3(5) . . . . ?
C6 C7 C9 C8 -88.0(6) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
C7 C9 C10 C11 -174.7(4) . . . . ?
C9 C10 C11 C12 -1.0(7) . . . . ?
C9 C10 C11 C37 176.6(4) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C37 C11 C12 C13 -177.4(4) . . . . ?
C11 C12 C13 C8 1.0(7) . . . . ?
C11 C12 C13 C14 177.9(5) . . . . ?
O2 C8 C13 C12 178.7(4) . . . . ?
C9 C8 C13 C12 -1.2(7) . . . . ?
O2 C8 C13 C14 2.0(7) . . . . ?
C9 C8 C13 C14 -178.0(5) . . . . ?
C12 C13 C14 C16 -86.8(6) . . . . ?
C8 C13 C14 C16 89.9(6) . . . . ?
O3 C15 C16 C17 178.7(4) . . . . ?
C20 C15 C16 C17 -1.1(7) . . . . ?
O3 C15 C16 C14 -5.1(7) . . . . ?
C20 C15 C16 C14 175.1(4) . . . . ?
C13 C14 C16 C15 -88.0(6) . . . . ?
C13 C14 C16 C17 88.3(6) . . . . ?
C15 C16 C17 C18 1.3(7) . . . . ?
C14 C16 C17 C18 -175.1(4) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C16 C17 C18 C45 -179.9(4) . . . . ?
C17 C18 C19 C20 -1.1(7) . . . . ?
C45 C18 C19 C20 178.6(4) . . . . ?
C18 C19 C20 C15 1.2(7) . . . . ?
C18 C19 C20 C21 -179.5(4) . . . . ?
C16 C15 C20 C19 -0.1(7) . . . . ?
O3 C15 C20 C19 -179.9(4) . . . . ?
C16 C15 C20 C21 -179.3(4) . . . . ?
O3 C15 C20 C21 0.9(7) . . . . ?
C19 C20 C21 C23 -86.4(5) . . . . ?
C15 C20 C21 C23 92.8(6) . . . . ?
O4 C22 C23 C24 178.8(4) . . . . ?
C27 C22 C23 C24 0.2(8) . . . . ?
O4 C22 C23 C21 -3.3(7) . . . . ?
C27 C22 C23 C21 178.2(4) . . . . ?
C20 C21 C23 C24 90.9(5) . . . . ?
C20 C21 C23 C22 -87.0(6) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C21 C23 C24 C25 -177.6(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C23 C24 C25 C53 177.4(4) . . . . ?
C24 C25 C26 C27 -0.8(8) . . . . ?
C53 C25 C26 C27 -178.2(4) . . . . ?
O4 C22 C27 C26 -179.5(4) . . . . ?
C23 C22 C27 C26 -1.0(7) . . . . ?
O4 C22 C27 C28 3.6(7) . . . . ?
C23 C22 C27 C28 -177.9(5) . . . . ?
C25 C26 C27 C22 1.3(7) . . . . ?
C25 C26 C27 C28 178.3(4) . . . . ?
C1 C2 C28 C27 -89.5(6) . . . . ?
C3 C2 C28 C27 86.1(6) . . . . ?
C22 C27 C28 C2 85.4(6) . . . . ?
C26 C27 C28 C2 -91.4(6) . . . . ?
C5 C4 C29 O5 -175.2(5) . . . . ?
C3 C4 C29 O5 4.4(8) . . . . ?
C5 C4 C29 C30 3.7(8) . . . . ?
C3 C4 C29 C30 -176.7(5) . . . . ?
O5 C29 C30 C31 -15.5(8) . . . . ?
C4 C29 C30 C31 165.5(5) . . . . ?
C29 C30 C31 C32 -72.0(7) . . . . ?
C30 C31 C32 C33 -59.5(7) . . . . ?
C31 C32 C33 C34 -167.6(5) . . . . ?
C32 C33 C34 C35 -170.2(5) . . . . ?
C33 C34 C35 C36 -60.0(8) . . . . ?
C12 C11 C37 O6 -175.0(5) . . . . ?
C10 C11 C37 O6 7.6(7) . . . . ?
C12 C11 C37 C38 8.6(7) . . . . ?
C10 C11 C37 C38 -168.8(4) . . . . ?
O6 C37 C38 C39 -104.0(6) . . . . ?
C11 C37 C38 C39 72.5(6) . . . . ?
C37 C38 C39 C40 161.5(5) . . . . ?
C38 C39 C40 C41 -179.3(5) . . . . ?
C39 C40 C41 C42 174.9(5) . . . . ?
C40 C41 C42 C43 -175.6(5) . . . . ?
C41 C42 C43 C44 -176.2(5) . . . . ?
C19 C18 C45 O7 -179.2(5) . . . . ?
C17 C18 C45 O7 0.5(8) . . . . ?
C19 C18 C45 C46 1.6(7) . . . . ?
C17 C18 C45 C46 -178.7(4) . . . . ?
O7 C45 C46 C47 -1.8(7) . . . . ?
C18 C45 C46 C47 177.4(4) . . . . ?
C45 C46 C47 C48 -179.9(4) . . . . ?
C46 C47 C48 C49 -176.6(5) . . . . ?
C47 C48 C49 C50 171.8(5) . . . . ?
C48 C49 C50 C51 -178.1(5) . . . . ?
C49 C50 C51 C52 179.3(5) . . . . ?
C26 C25 C53 O8 174.7(5) . . . . ?
C24 C25 C53 O8 -2.8(7) . . . . ?
C26 C25 C53 C54 -5.5(7) . . . . ?
C24 C25 C53 C54 177.1(4) . . . . ?
O8 C53 C54 C55 -3.5(7) . . . . ?
C25 C53 C54 C55 176.6(4) . . . . ?
C53 C54 C55 C56 -167.8(4) . . . . ?
C54 C55 C56 C57 176.7(5) . . . . ?
C55 C56 C57 C58 -178.1(5) . . . . ?
C56 C57 C58 C59 171.0(5) . . . . ?
C57 C58 C59 C60 -171.7(6) . . . . ?
O1H C1H C2H C8H -6.8(7) . . . . ?
C6H C1H C2H C8H 177.4(5) . . . . ?
O1H C1H C2H C3H -136.2(5) . . . . ?
C6H C1H C2H C3H 48.1(6) . . . . ?
C1H C2H C3H C4H -51.9(6) . . . . ?
C8H C2H C3H C4H 179.3(5) . . . . ?
C2H C3H C4H C5H 58.8(6) . . . . ?
C3H C4H C5H C7H 178.2(5) . . . . ?
C3H C4H C5H C6H -57.5(6) . . . . ?
C4H C5H C6H C1H 51.5(6) . . . . ?
C7H C5H C6H C1H 176.6(5) . . . . ?
O1H C1H C6H C5H 135.2(5) . . . . ?
C2H C1H C6H C5H -48.9(6) . . . . ?
C1H C2H C8H C10H -76.1(6) . . . . ?
C3H C2H C8H C10H 51.3(7) . . . . ?
C1H C2H C8H C9H 156.3(5) . . . . ?
C3H C2H C8H C9H -76.3(6) . . . . ?
C6G C1G C2G C3G -50.2(6) . . . . ?
C6G C1G C2G C8G 178.7(5) . . . . ?
C1G C2G C3G O1G -134.6(5) . . . . ?
C8G C2G C3G O1G -5.7(8) . . . . ?
C1G C2G C3G C4G 48.2(6) . . . . ?
C8G C2G C3G C4G 177.1(5) . . . . ?
O1G C3G C4G C5G 131.3(6) . . . . ?
C2G C3G C4G C5G -51.5(7) . . . . ?
C3G C4G C5G C7G 178.2(5) . . . . ?
C3G C4G C5G C6G 52.2(6) . . . . ?
C2G C1G C6G C5G 56.1(6) . . . . ?
C7G C5G C6G C1G -179.3(5) . . . . ?
C4G C5G C6G C1G -54.8(6) . . . . ?
C3G C2G C8G C10G 68.5(7) . . . . ?
C1G C2G C8G C10G -164.3(5) . . . . ?
C3G C2G C8G C9G -57.1(7) . . . . ?
C1G C2G C8G C9G 70.2(7) . . . . ?
