#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:55:15 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305339 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/15/7251563.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_7251563
loop_
_publ_author_name
'Bawa, Hana'
'Su, Hong'
'De Doncker, Stephen'
'Bourne, Susan A.'
'Nassimbeni, Luigi R.'
_publ_section_title
;
 TADDOLs and methylcyclohexanones: selectivity, resolution and the
 kinetics of decomposition
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1690
_journal_page_last               1698
_journal_paper_doi               10.1039/D5CE01022E
_journal_volume                  28
_journal_year                    2026
_chemical_absolute_configuration syn
_chemical_formula_sum            'C41 H46 O5'
_chemical_formula_weight         618.78
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-10-22 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.611(4)
_cell_angle_beta                 98.637(4)
_cell_angle_gamma                91.317(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3341(12)
_cell_length_b                   9.9506(13)
_cell_length_c                   18.611(3)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.209
_cell_volume                     1677.5(4)
_computing_cell_refinement
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_collection
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57694
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.491
_diffrn_reflns_theta_min         2.085
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.566
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 5077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         16721
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0824P)²+2.7337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2155
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                13728
_reflns_number_total             16721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01022e2.cif
_cod_data_source_block           VII
_cod_depositor_comments
'Adding full bibliography for 7251558--7251565.cif.'
_cod_database_code               7251563
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O13A O 0.7435(7) 0.6957(7) 0.3225(3) 0.0604(19) Uani 1 1 d D . . . .
O14A O 0.7853(4) 0.8514(4) 0.1676(2) 0.0232(8) Uani 1 1 d . . . . .
O15A O 0.9794(4) 0.7257(4) 0.14560(19) 0.0170(7) Uani 1 1 d . . . . .
O22A O 0.8773(5) 0.4832(4) 0.2586(2) 0.0237(8) Uani 1 1 d D . . . .
O13B O 0.3043(4) 0.1984(4) 0.6901(2) 0.0249(8) Uani 1 1 d D . . . .
O14B O 0.2402(4) 0.4746(3) 0.83238(19) 0.0155(7) Uani 1 1 d . . . . .
O15B O 0.0500(4) 0.3575(3) 0.8597(2) 0.0174(7) Uani 1 1 d . . . . .
O22B O 0.1219(4) 0.0401(4) 0.7380(2) 0.0216(8) Uani 1 1 d D . . . .
O1W O 0.515(3) 0.127(2) 0.6082(12) 0.070(3) Uani 0.392(12) 1 d . U P A 2
O1X O 0.520(2) 0.648(2) 0.4004(10) 0.053(3) Uani 0.342(15) 1 d . U P B 1
O1Y O 0.5116(14) 0.6186(13) 0.3714(7) 0.066(2) Uani 0.658(15) 1 d . U P B 2
O1Z O 0.4807(15) 0.1050(14) 0.5872(9) 0.075(3) Uani 0.608(12) 1 d D U P A 1
C1 C -0.0075(8) 0.3934(10) 0.5689(4) 0.050(2) Uani 1 1 d . . . . .
H1B H -0.071784 0.338930 0.529259 0.060 Uiso 1 1 calc R U . . .
C1A C 0.9074(11) 1.1750(10) 0.3310(6) 0.0600(16) Uani 0.538(9) 1 d G U P C 1
H1A H 0.889512 1.259895 0.315804 0.072 Uiso 0.538(9) 1 calc R U P C 1
C2A C 0.8178(10) 1.0597(12) 0.2983(6) 0.0596(16) Uani 0.538(9) 1 d G U P C 1
H2A H 0.738636 1.065889 0.260601 0.071 Uiso 0.538(9) 1 calc R U P C 1
C3A C 0.8439(11) 0.9355(10) 0.3205(7) 0.0594(16) Uani 0.538(9) 1 d G U P C 1
C4A C 0.9596(12) 0.9265(10) 0.3756(6) 0.0597(15) Uani 0.538(9) 1 d G U P C 1
H4A H 0.977503 0.841632 0.390872 0.072 Uiso 0.538(9) 1 calc R U P C 1
C5A C 1.0493(10) 1.0418(12) 0.4084(5) 0.0601(16) Uani 0.538(9) 1 d G U P C 1
H5A H 1.128379 1.035636 0.446076 0.072 Uiso 0.538(9) 1 calc R U P C 1
C6A C 1.0231(10) 1.1660(10) 0.3861(6) 0.0602(16) Uani 0.538(9) 1 d G U P C 1
H6A H 1.084386 1.244768 0.408543 0.072 Uiso 0.538(9) 1 calc R U P C 1
C7A C 0.3908(7) 0.9488(7) 0.3421(4) 0.0361(14) Uani 1 1 d . . . . .
H7A H 0.357621 0.981871 0.387632 0.043 Uiso 1 1 calc R U . . .
C8A C 0.5321(6) 0.9083(6) 0.3417(3) 0.0276(12) Uani 1 1 d . . . . .
H8A H 0.595370 0.916435 0.387449 0.033 Uiso 1 1 calc R U . . .
C9A C 0.5840(6) 0.8565(5) 0.2768(3) 0.0202(10) Uani 1 1 d . . . . .
C10A C 0.4905(6) 0.8507(5) 0.2103(3) 0.0223(11) Uani 1 1 d . . . . .
H10A H 0.523469 0.818133 0.164660 0.027 Uiso 1 1 calc R U . . .
C11A C 0.3494(6) 0.8922(6) 0.2104(3) 0.0270(12) Uani 1 1 d . . . . .
H11A H 0.286769 0.887243 0.164690 0.032 Uiso 1 1 calc R U . . .
C12A C 0.2989(6) 0.9406(6) 0.2757(4) 0.0306(13) Uani 1 1 d . . . . .
H12A H 0.201939 0.967955 0.275158 0.037 Uiso 1 1 calc R U . . .
C13A C 0.7363(6) 0.8044(6) 0.2830(3) 0.0231(11) Uani 1 1 d . . . . .
C14A C 0.7785(5) 0.7430(5) 0.2075(3) 0.0178(10) Uani 1 1 d . . . . .
H14A H 0.701812 0.672694 0.179844 0.021 Uiso 1 1 calc R U . . .
C15A C 0.9285(5) 0.6815(5) 0.2065(3) 0.0170(10) Uani 1 1 d . . . . .
H15A H 0.994035 0.723685 0.253236 0.020 Uiso 1 1 calc R U . . .
C16A C 0.8819(5) 0.8184(5) 0.1157(3) 0.0159(9) Uani 1 1 d . . . . .
C17A C 0.9663(5) 0.9483(5) 0.1128(3) 0.0181(10) Uani 1 1 d . . . . .
H17C H 1.046291 0.925075 0.083974 0.022 Uiso 1 1 calc R U . . .
H17D H 1.009656 0.993319 0.163582 0.022 Uiso 1 1 calc R U . . .
C18A C 0.8692(6) 1.0470(5) 0.0772(3) 0.0217(11) Uani 1 1 d . . . . .
H18A H 0.928079 1.128873 0.073647 0.026 Uiso 1 1 calc R U . . .
H18B H 0.794454 1.077203 0.108312 0.026 Uiso 1 1 calc R U . . .
C19A C 0.7959(6) 0.9772(6) 0.0000(3) 0.0232(11) Uani 1 1 d . . . . .
H19A H 0.731961 1.041553 -0.022373 0.028 Uiso 1 1 calc R U . . .
H19B H 0.870491 0.951518 -0.031932 0.028 Uiso 1 1 calc R U . . .
C20A C 0.7068(6) 0.8499(6) 0.0042(3) 0.0234(11) Uani 1 1 d . . . . .
H20C H 0.661807 0.804635 -0.046294 0.028 Uiso 1 1 calc R U . . .
H20D H 0.627951 0.876656 0.033272 0.028 Uiso 1 1 calc R U . . .
C21A C 0.8010(5) 0.7497(5) 0.0403(3) 0.0199(10) Uani 1 1 d . . . . .
H21A H 0.738996 0.671455 0.046010 0.024 Uiso 1 1 calc R U . . .
H21B H 0.871770 0.713694 0.007885 0.024 Uiso 1 1 calc R U . . .
C22A C 0.9302(5) 0.5232(5) 0.1972(3) 0.0160(9) Uani 1 1 d . . . . .
C23A C 0.8364(5) 0.4524(5) 0.1247(3) 0.0163(9) Uani 1 1 d . . . . .
C24A C 0.8922(5) 0.4328(5) 0.0587(3) 0.0178(10) Uani 1 1 d . . . . .
H24A H 0.989527 0.462693 0.058564 0.021 Uiso 1 1 calc R U . . .
C25A C 0.8069(6) 0.3698(5) -0.0073(3) 0.0215(11) Uani 1 1 d . . . . .
H25A H 0.846533 0.355897 -0.052099 0.026 Uiso 1 1 calc R U . . .
C26A C 0.6645(6) 0.3275(6) -0.0079(3) 0.0251(11) Uani 1 1 d . . . . .
H26A H 0.605463 0.285573 -0.052930 0.030 Uiso 1 1 calc R U . . .
C27A C 0.6086(6) 0.3473(6) 0.0586(3) 0.0246(11) Uani 1 1 d . . . . .
H27A H 0.510759 0.318943 0.058664 0.029 Uiso 1 1 calc R U . . .
C28A C 0.6941(6) 0.4074(5) 0.1239(3) 0.0224(11) Uani 1 1 d . . . . .
H28A H 0.655408 0.418379 0.168851 0.027 Uiso 1 1 calc R U . . .
C29A C 1.0835(5) 0.4692(5) 0.1990(3) 0.0173(10) Uani 1 1 d . . . . .
C30A C 1.0984(6) 0.3315(6) 0.2040(3) 0.0226(11) Uani 1 1 d . . . . .
H30A H 1.015931 0.277399 0.208205 0.027 Uiso 1 1 calc R U . . .
C31A C 1.2304(6) 0.2730(6) 0.2031(3) 0.0265(12) Uani 1 1 d . . . . .
H31A H 1.238014 0.179099 0.206052 0.032 Uiso 1 1 calc R U . . .
C32A C 1.3519(6) 0.3501(6) 0.1978(3) 0.0268(12) Uani 1 1 d . . . . .
H32A H 1.442836 0.309475 0.196556 0.032 Uiso 1 1 calc R U . . .
C33A C 1.3399(6) 0.4877(6) 0.1944(4) 0.0281(12) Uani 1 1 d . . . . .
H33A H 1.423555 0.541858 0.191952 0.034 Uiso 1 1 calc R U . . .
C34A C 1.2051(6) 0.5472(6) 0.1944(3) 0.0243(11) Uani 1 1 d . . . . .
H34A H 1.197409 0.641057 0.191327 0.029 Uiso 1 1 calc R U . . .
C2B C 0.0929(6) 0.3313(8) 0.6142(3) 0.0337(14) Uani 1 1 d . . . . .
H2B H 0.095207 0.234278 0.605701 0.040 Uiso 1 1 calc R U . . .
C3B C 0.1892(6) 0.4095(6) 0.6715(3) 0.0229(11) Uani 1 1 d . . . . .
C4B C 0.1831(6) 0.5510(7) 0.6837(4) 0.0320(13) Uani 1 1 d . . . . .
H4B H 0.248812 0.605583 0.722628 0.038 Uiso 1 1 calc R U . . .
C5B C 0.0820(8) 0.6139(9) 0.6397(5) 0.0484(19) Uani 1 1 d . . . . .
H5B H 0.077285 0.710741 0.648791 0.058 Uiso 1 1 calc R U . . .
C6B C -0.0127(8) 0.5322(11) 0.5817(5) 0.057(2) Uani 1 1 d . . . . .
H6B H -0.081415 0.574140 0.550975 0.068 Uiso 1 1 calc R U . . .
C7B C 0.6489(6) 0.4694(6) 0.6714(4) 0.0305(13) Uani 1 1 d . . . . .
H7B H 0.685357 0.478211 0.627465 0.037 Uiso 1 1 calc R U . . .
C8B C 0.5052(6) 0.4239(6) 0.6676(3) 0.0276(12) Uani 1 1 d . . . . .
H8B H 0.443897 0.403644 0.621012 0.033 Uiso 1 1 calc R U . . .
C9B C 0.4504(5) 0.4076(5) 0.7311(3) 0.0181(10) Uani 1 1 d . . . . .
C10B C 0.5415(6) 0.4432(5) 0.7986(3) 0.0205(10) Uani 1 1 d . . . . .
H10B H 0.505855 0.435705 0.842959 0.025 Uiso 1 1 calc R U . . .
C11B C 0.6833(6) 0.4894(5) 0.8019(3) 0.0213(10) Uani 1 1 d . . . . .
H11B H 0.744499 0.513165 0.848496 0.026 Uiso 1 1 calc R U . . .
C12B C 0.7369(6) 0.5014(6) 0.7380(3) 0.0241(11) Uani 1 1 d . . . . .
H12B H 0.835082 0.531823 0.740556 0.029 Uiso 1 1 calc R U . . .
C13B C 0.2965(5) 0.3406(5) 0.7211(3) 0.0182(10) Uani 1 1 d . . . . .
C14B C 0.2467(5) 0.3368(5) 0.7962(3) 0.0159(9) Uani 1 1 d . . . . .
H14B H 0.319991 0.290272 0.826669 0.019 Uiso 1 1 calc R U . . .
C15B C 0.0942(5) 0.2752(5) 0.7966(3) 0.0149(9) Uani 1 1 d . . . . .
H15B H 0.028805 0.289618 0.751213 0.018 Uiso 1 1 calc R U . . .
C16B C 0.1529(5) 0.4717(5) 0.8884(3) 0.0147(9) Uani 1 1 d . . . . .
C17B C 0.0718(5) 0.6029(5) 0.8982(3) 0.0193(10) Uani 1 1 d . . . . .
H17A H -0.003575 0.594204 0.929492 0.023 Uiso 1 1 calc R U . . .
H17B H 0.022424 0.616111 0.849272 0.023 Uiso 1 1 calc R U . . .
C18B C 0.1721(6) 0.7277(5) 0.9337(3) 0.0204(10) Uani 1 1 d . . . . .
H18C H 0.113875 0.809357 0.942462 0.025 Uiso 1 1 calc R U . . .
H18D H 0.239723 0.743763 0.899619 0.025 Uiso 1 1 calc R U . . .
C19B C 0.2588(6) 0.7080(6) 1.0070(3) 0.0246(11) Uani 1 1 d . . . . .
H19C H 0.191939 0.699138 1.042656 0.030 Uiso 1 1 calc R U . . .
H19D H 0.325944 0.788748 1.028129 0.030 Uiso 1 1 calc R U . . .
C20B C 0.3452(6) 0.5794(5) 0.9947(3) 0.0211(10) Uani 1 1 d . . . . .
H20A H 0.417139 0.591653 0.962073 0.025 Uiso 1 1 calc R U . . .
H20B H 0.398602 0.565719 1.042679 0.025 Uiso 1 1 calc R U . . .
C21B C 0.2465(5) 0.4537(5) 0.9597(3) 0.0170(9) Uani 1 1 d . . . . .
H21C H 0.306431 0.373773 0.949232 0.020 Uiso 1 1 calc R U . . .
H21D H 0.183061 0.434785 0.995158 0.020 Uiso 1 1 calc R U . . .
C22B C 0.0803(5) 0.1224(5) 0.8025(3) 0.0153(9) Uani 1 1 d . . . . .
C23B C 0.1757(5) 0.0973(5) 0.8727(3) 0.0157(9) Uani 1 1 d . . . . .
C24B C 0.3129(6) 0.0462(6) 0.8700(3) 0.0234(11) Uani 1 1 d . . . . .
H24B H 0.346237 0.022683 0.823761 0.028 Uiso 1 1 calc R U . . .
C25B C 0.4014(6) 0.0294(6) 0.9345(4) 0.0295(13) Uani 1 1 d . . . . .
H25B H 0.495108 -0.004649 0.932039 0.035 Uiso 1 1 calc R U . . .
C26B C 0.3536(6) 0.0622(6) 1.0022(3) 0.0271(12) Uani 1 1 d . . . . .
H26B H 0.414609 0.051384 1.046246 0.032 Uiso 1 1 calc R U . . .
C27B C 0.2169(6) 0.1105(6) 1.0055(3) 0.0243(11) Uani 1 1 d . . . . .
H27B H 0.183215 0.131454 1.051754 0.029 Uiso 1 1 calc R U . . .
C28B C 0.1279(5) 0.1289(5) 0.9411(3) 0.0182(10) Uani 1 1 d . . . . .
H28B H 0.034241 0.163075 0.943828 0.022 Uiso 1 1 calc R U . . .
C29B C -0.0740(5) 0.0687(5) 0.8022(3) 0.0156(9) Uani 1 1 d . . . . .
C30B C -0.0954(5) -0.0693(5) 0.8040(3) 0.0194(10) Uani 1 1 d . . . . .
H30B H -0.014338 -0.125213 0.806241 0.023 Uiso 1 1 calc R U . . .
C31B C -0.2321(6) -0.1268(5) 0.8025(3) 0.0225(11) Uani 1 1 d . . . . .
H31B H -0.244726 -0.221063 0.804208 0.027 Uiso 1 1 calc R U . . .
C32B C -0.3505(6) -0.0460(6) 0.7985(3) 0.0250(12) Uani 1 1 d . . . . .
H32B H -0.444974 -0.085324 0.796672 0.030 Uiso 1 1 calc R U . . .
C33B C -0.3323(6) 0.0907(6) 0.7973(4) 0.0261(12) Uani 1 1 d . . . . .
H33B H -0.413838 0.146070 0.795699 0.031 Uiso 1 1 calc R U . . .
C34B C -0.1942(5) 0.1485(5) 0.7983(3) 0.0199(10) Uani 1 1 d . . . . .
H34B H -0.182249 0.242716 0.796294 0.024 Uiso 1 1 calc R U . . .
C1C C 0.9710(19) 1.125(2) 0.3656(11) 0.0600(15) Uani 0.462(9) 1 d . U P C 2
H1C H 0.987815 1.213478 0.355743 0.072 Uiso 0.462(9) 1 calc R U P C 2
C2C C 0.867(2) 1.033(2) 0.3226(11) 0.0596(15) Uani 0.462(9) 1 d . U P C 2
H2C H 0.803492 1.064457 0.284691 0.071 Uiso 0.462(9) 1 calc R U P C 2
C3C C 0.847(2) 0.903(2) 0.3304(12) 0.0594(16) Uani 0.462(9) 1 d . U P C 2
C4C C 0.9386(18) 0.846(2) 0.3908(11) 0.0597(16) Uani 0.462(9) 1 d . U P C 2
H4C H 0.928640 0.754567 0.398765 0.072 Uiso 0.462(9) 1 calc R U P C 2
C5C C 1.0436(19) 0.950(2) 0.4348(11) 0.0602(16) Uani 0.462(9) 1 d . U P C 2
H5C H 1.110795 0.923371 0.472771 0.072 Uiso 0.462(9) 1 calc R U P C 2
H13A H 0.667(9) 0.675(8) 0.334(4) 0.03(2) Uiso 1 1 d D . . . .
C6C C 1.052(2) 1.078(2) 0.4260(11) 0.0602(16) Uani 0.462(9) 1 d . U P C 2
H6C H 1.115998 1.141252 0.461541 0.072 Uiso 0.462(9) 1 calc R U P C 2
C1W C 0.558(4) 0.025(4) 0.5748(17) 0.072(3) Uani 0.392(12) 1 d . U P A 2
C2W C 0.490(3) -0.113(3) 0.5584(16) 0.072(3) Uani 0.392(12) 1 d . U P A 2
H2W H 0.471401 -0.144490 0.503504 0.086 Uiso 0.392(12) 1 calc R U P A 2
C3W C 0.557(3) -0.218(3) 0.5918(15) 0.073(3) Uani 0.392(12) 1 d . U P A 2
H3W1 H 0.505293 -0.308138 0.571162 0.087 Uiso 0.392(12) 1 calc R U P A 2
H3W2 H 0.560524 -0.198112 0.646152 0.087 Uiso 0.392(12) 1 calc R U P A 2
C4W C 0.726(4) -0.213(3) 0.5683(16) 0.073(3) Uani 0.392(12) 1 d . U P A 2
H4W1 H 0.782771 -0.283814 0.588423 0.087 Uiso 0.392(12) 1 calc R U P A 2
H4W2 H 0.717598 -0.234237 0.513720 0.087 Uiso 0.392(12) 1 calc R U P A 2
C5W C 0.800(3) -0.085(3) 0.5948(15) 0.072(3) Uani 0.392(12) 1 d . U P A 2
H5W1 H 0.900206 -0.090084 0.582942 0.087 Uiso 0.392(12) 1 calc R U P A 2
H5W2 H 0.807186 -0.062087 0.649303 0.087 Uiso 0.392(12) 1 calc R U P A 2
C6W C 0.722(3) 0.032(3) 0.5598(16) 0.072(3) Uani 0.392(12) 1 d . U P A 2
H6W1 H 0.725199 0.017618 0.505946 0.086 Uiso 0.392(12) 1 calc R U P A 2
H6W2 H 0.770055 0.122902 0.583280 0.086 Uiso 0.392(12) 1 calc R U P A 2
C7W C 0.351(3) -0.107(3) 0.5865(15) 0.073(3) Uani 0.392(12) 1 d . U P A 2
H7W1 H 0.296677 -0.195104 0.568799 0.109 Uiso 0.392(12) 1 calc R U P A 2
H7W2 H 0.295088 -0.034396 0.568570 0.109 Uiso 0.392(12) 1 calc R U P A 2
H7W3 H 0.369283 -0.087605 0.640692 0.109 Uiso 0.392(12) 1 calc R U P A 2
C1X C 0.463(5) 0.531(4) 0.3939(17) 0.053(3) Uani 0.342(15) 1 d . U P B 1
C2X C 0.526(3) 0.387(3) 0.3928(14) 0.054(3) Uani 0.342(15) 1 d . U P B 1
H2X H 0.474978 0.325038 0.347433 0.065 Uiso 0.342(15) 1 calc R U P B 1
C3X C 0.515(4) 0.318(3) 0.4579(14) 0.054(3) Uani 0.342(15) 1 d . U P B 1
H3X1 H 0.564124 0.374372 0.505082 0.065 Uiso 0.342(15) 1 calc R U P B 1
H3X2 H 0.555758 0.226358 0.451042 0.065 Uiso 0.342(15) 1 calc R U P B 1
C4X C 0.352(3) 0.309(3) 0.4548(13) 0.054(3) Uani 0.342(15) 1 d . U P B 1
H4X1 H 0.309379 0.244736 0.408799 0.065 Uiso 0.342(15) 1 calc R U P B 1
H4X2 H 0.330498 0.267516 0.496916 0.065 Uiso 0.342(15) 1 calc R U P B 1
C5X C 0.276(3) 0.439(3) 0.4571(14) 0.053(3) Uani 0.342(15) 1 d . U P B 1
H5X1 H 0.308517 0.499902 0.505637 0.064 Uiso 0.342(15) 1 calc R U P B 1
H5X2 H 0.170315 0.419462 0.452573 0.064 Uiso 0.342(15) 1 calc R U P B 1
C6X C 0.305(4) 0.516(4) 0.395(2) 0.053(3) Uani 0.342(15) 1 d . U P B 1
H6X1 H 0.256146 0.463544 0.346527 0.064 Uiso 0.342(15) 1 calc R U P B 1
H6X2 H 0.263773 0.606966 0.403078 0.064 Uiso 0.342(15) 1 calc R U P B 1
C7X C 0.682(3) 0.385(3) 0.3890(13) 0.055(3) Uani 0.342(15) 1 d . U P B 1
H7X1 H 0.700851 0.415043 0.343741 0.083 Uiso 0.342(15) 1 calc R U P B 1
H7X2 H 0.714296 0.291735 0.388339 0.083 Uiso 0.342(15) 1 calc R U P B 1
H7X3 H 0.736258 0.446804 0.432223 0.083 Uiso 0.342(15) 1 calc R U P B 1
C1Y C 0.469(3) 0.510(3) 0.3808(11) 0.065(2) Uani 0.658(15) 1 d . U P B 2
C2Y C 0.322(3) 0.485(2) 0.3991(13) 0.065(2) Uani 0.658(15) 1 d . U P B 2
H2Y H 0.269552 0.413725 0.358167 0.079 Uiso 0.658(15) 1 calc R U P B 2
C3Y C 0.349(2) 0.4219(18) 0.4683(9) 0.066(2) Uani 0.658(15) 1 d . U P B 2
H3Y1 H 0.399286 0.491241 0.510107 0.079 Uiso 0.658(15) 1 calc R U P B 2
H3Y2 H 0.254203 0.395755 0.481264 0.079 Uiso 0.658(15) 1 calc R U P B 2
C4Y C 0.438(2) 0.2978(17) 0.4585(9) 0.066(2) Uani 0.658(15) 1 d . U P B 2
H4Y1 H 0.451544 0.260803 0.504790 0.079 Uiso 0.658(15) 1 calc R U P B 2
H4Y2 H 0.385188 0.226198 0.418590 0.079 Uiso 0.658(15) 1 calc R U P B 2
C5Y C 0.5805(19) 0.3303(17) 0.4398(9) 0.066(2) Uani 0.658(15) 1 d . U P B 2
H5Y1 H 0.633348 0.245311 0.430280 0.079 Uiso 0.658(15) 1 calc R U P B 2
H5Y2 H 0.638008 0.393472 0.482135 0.079 Uiso 0.658(15) 1 calc R U P B 2
H22B H 0.184(7) 0.086(6) 0.720(3) 0.014(14) Uiso 1 1 d D . . . .
H13B H 0.360(9) 0.188(8) 0.657(5) 0.04(2) Uiso 1 1 d D . . . .
H22A H 0.839(7) 0.540(7) 0.275(4) 0.014(16) Uiso 1 1 d D . . . .
C6Y C 0.565(2) 0.3958(18) 0.3721(10) 0.066(2) Uani 0.658(15) 1 d . U P B 2
H6Y1 H 0.661126 0.429049 0.364836 0.079 Uiso 0.658(15) 1 calc R U P B 2
H6Y2 H 0.523628 0.326986 0.327849 0.079 Uiso 0.658(15) 1 calc R U P B 2
C7Y C 0.2282(17) 0.6128(16) 0.4048(8) 0.065(2) Uani 0.658(15) 1 d . U P B 2
H7Y1 H 0.257559 0.672772 0.453071 0.098 Uiso 0.658(15) 1 calc R U P B 2
H7Y2 H 0.125604 0.583331 0.399339 0.098 Uiso 0.658(15) 1 calc R U P B 2
H7Y3 H 0.242302 0.662804 0.365423 0.098 Uiso 0.658(15) 1 calc R U P B 2
C1Z C 0.585(2) 0.034(2) 0.5943(13) 0.078(2) Uani 0.608(12) 1 d D U P A 1
C2Z C 0.587(2) -0.1130(18) 0.6078(13) 0.078(2) Uani 0.608(12) 1 d . U P A 1
H2Z H 0.644138 -0.111171 0.657999 0.094 Uiso 0.608(12) 1 calc R U P A 1
C3Z C 0.658(2) -0.1909(18) 0.5572(13) 0.078(2) Uani 0.608(12) 1 d . U P A 1
H3Z1 H 0.596648 -0.201156 0.508154 0.094 Uiso 0.608(12) 1 calc R U P A 1
H3Z2 H 0.664806 -0.283354 0.569631 0.094 Uiso 0.608(12) 1 calc R U P A 1
C4Z C 0.810(2) -0.1438(17) 0.5486(12) 0.078(2) Uani 0.608(12) 1 d . U P A 1
H4Z1 H 0.836004 -0.196596 0.502330 0.094 Uiso 0.608(12) 1 calc R U P A 1
H4Z2 H 0.880399 -0.161632 0.590541 0.094 Uiso 0.608(12) 1 calc R U P A 1
C5Z C 0.818(2) 0.0088(17) 0.5462(12) 0.078(2) Uani 0.608(12) 1 d . U P A 1
H5Z1 H 0.921062 0.040582 0.555184 0.094 Uiso 0.608(12) 1 calc R U P A 1
H5Z2 H 0.776724 0.020130 0.495542 0.094 Uiso 0.608(12) 1 calc R U P A 1
C6Z C 0.747(2) 0.0932(19) 0.5955(13) 0.078(2) Uani 0.608(12) 1 d . U P A 1
H6Z1 H 0.743505 0.185415 0.582732 0.094 Uiso 0.608(12) 1 calc R U P A 1
H6Z2 H 0.802438 0.102118 0.646069 0.094 Uiso 0.608(12) 1 calc R U P A 1
C7Z C 0.437(2) -0.1657(18) 0.6083(12) 0.078(3) Uani 0.608(12) 1 d . U P A 1
H7Z1 H 0.374791 -0.153639 0.562986 0.117 Uiso 0.608(12) 1 calc R U P A 1
H7Z2 H 0.400412 -0.115048 0.651467 0.117 Uiso 0.608(12) 1 calc R U P A 1
H7Z3 H 0.438119 -0.263184 0.610873 0.117 Uiso 0.608(12) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13A O13A H13A 114(6) . . ?
C16A O14A C14A 108.9(4) . . ?
C15A O15A C16A 110.7(3) . . ?
C22A O22A H22A 106(5) . . ?
C13B O13B H13B 111(5) . . ?
C14B O14B C16B 106.4(3) . . ?
C15B O15B C16B 109.7(3) . . ?
C22B O22B H22B 110(4) . . ?
C6B C1 C2B 119.7(7) . . ?
C6B C1 H1B 120.1 . . ?
C2B C1 H1B 120.1 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C13A 121.0(7) . . ?
C2A C3A C13A 119.0(7) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C12A C7A C8A 119.4(6) . . ?
C12A C7A H7A 120.3 . . ?
C8A C7A H7A 120.3 . . ?
C9A C8A C7A 122.3(6) . . ?
C9A C8A H8A 118.9 . . ?
C7A C8A H8A 118.9 . . ?
C8A C9A C10A 117.6(5) . . ?
C8A C9A C13A 117.9(5) . . ?
C10A C9A C13A 124.5(5) . . ?
C11A C10A C9A 120.4(5) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C12A C11A C10A 121.1(6) . . ?
C12A C11A H11A 119.4 . . ?
C10A C11A H11A 119.4 . . ?
C11A C12A C7A 119.3(5) . . ?
C11A C12A H12A 120.4 . . ?
C7A C12A H12A 120.4 . . ?
O13A C13A C3C 101.0(12) . . ?
O13A C13A C9A 109.4(5) . . ?
C3C C13A C9A 113.8(10) . . ?
O13A C13A C14A 105.0(5) . . ?
C3C C13A C14A 113.6(9) . . ?
C9A C13A C14A 113.0(4) . . ?
O13A C13A C3A 115.0(7) . . ?
C9A C13A C3A 106.0(6) . . ?
C14A C13A C3A 108.8(6) . . ?
O14A C14A C13A 107.3(4) . . ?
O14A C14A C15A 103.6(4) . . ?
C13A C14A C15A 118.0(4) . . ?
O14A C14A H14A 109.2 . . ?
C13A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
O15A C15A C14A 103.7(4) . . ?
O15A C15A C22A 110.4(4) . . ?
C14A C15A C22A 116.0(4) . . ?
O15A C15A H15A 108.8 . . ?
C14A C15A H15A 108.8 . . ?
C22A C15A H15A 108.8 . . ?
O14A C16A O15A 105.4(4) . . ?
O14A C16A C17A 108.1(4) . . ?
O15A C16A C17A 109.2(4) . . ?
O14A C16A C21A 111.3(4) . . ?
O15A C16A C21A 110.2(4) . . ?
C17A C16A C21A 112.5(4) . . ?
C16A C17A C18A 111.4(4) . . ?
C16A C17A H17C 109.4 . . ?
C18A C17A H17C 109.4 . . ?
C16A C17A H17D 109.4 . . ?
C18A C17A H17D 109.4 . . ?
H17C C17A H17D 108.0 . . ?
C17A C18A C19A 110.2(4) . . ?
C17A C18A H18A 109.6 . . ?
C19A C18A H18A 109.6 . . ?
C17A C18A H18B 109.6 . . ?
C19A C18A H18B 109.6 . . ?
H18A C18A H18B 108.1 . . ?
C20A C19A C18A 110.3(4) . . ?
C20A C19A H19A 109.6 . . ?
C18A C19A H19A 109.6 . . ?
C20A C19A H19B 109.6 . . ?
C18A C19A H19B 109.6 . . ?
H19A C19A H19B 108.1 . . ?
C19A C20A C21A 111.1(4) . . ?
C19A C20A H20C 109.4 . . ?
C21A C20A H20C 109.4 . . ?
C19A C20A H20D 109.4 . . ?
C21A C20A H20D 109.4 . . ?
H20C C20A H20D 108.0 . . ?
C16A C21A C20A 111.2(4) . . ?
C16A C21A H21A 109.4 . . ?
C20A C21A H21A 109.4 . . ?
C16A C21A H21B 109.4 . . ?
C20A C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
O22A C22A C23A 109.9(4) . . ?
O22A C22A C29A 105.2(4) . . ?
C23A C22A C29A 108.3(4) . . ?
O22A C22A C15A 108.6(4) . . ?
C23A C22A C15A 111.3(4) . . ?
C29A C22A C15A 113.3(4) . . ?
C28A C23A C24A 118.9(5) . . ?
C28A C23A C22A 120.6(5) . . ?
C24A C23A C22A 120.5(4) . . ?
C23A C24A C25A 120.6(5) . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A H24A 119.7 . . ?
C26A C25A C24A 120.1(5) . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C27A 119.2(5) . . ?
C25A C26A H26A 120.4 . . ?
C27A C26A H26A 120.4 . . ?
C28A C27A C26A 120.5(5) . . ?
C28A C27A H27A 119.8 . . ?
C26A C27A H27A 119.8 . . ?
C27A C28A C23A 120.7(5) . . ?
C27A C28A H28A 119.7 . . ?
C23A C28A H28A 119.7 . . ?
C34A C29A C30A 118.7(5) . . ?
C34A C29A C22A 124.1(4) . . ?
C30A C29A C22A 117.2(4) . . ?
C31A C30A C29A 121.2(5) . . ?
C31A C30A H30A 119.4 . . ?
C29A C30A H30A 119.4 . . ?
C30A C31A C32A 120.4(5) . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A C33A 119.3(5) . . ?
C31A C32A H32A 120.3 . . ?
C33A C32A H32A 120.3 . . ?
C32A C33A C34A 120.5(5) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C29A C34A C33A 120.0(5) . . ?
C29A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C3B C2B C1 120.8(7) . . ?
C3B C2B H2B 119.6 . . ?
C1 C2B H2B 119.6 . . ?
C2B C3B C4B 118.8(6) . . ?
C2B C3B C13B 120.3(5) . . ?
C4B C3B C13B 120.9(5) . . ?
C3B C4B C5B 120.9(7) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B C6B 118.9(8) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B 120.5 . . ?
C1 C6B C5B 120.8(7) . . ?
C1 C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C12B C7B C8B 120.1(5) . . ?
C12B C7B H7B 119.9 . . ?
C8B C7B H7B 119.9 . . ?
C9B C8B C7B 120.9(5) . . ?
C9B C8B H8B 119.5 . . ?
C7B C8B H8B 119.5 . . ?
C10B C9B C8B 117.9(5) . . ?
C10B C9B C13B 124.3(4) . . ?
C8B C9B C13B 117.6(5) . . ?
C11B C10B C9B 120.7(5) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C10B C11B C12B 120.4(5) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C7B C12B C11B 119.8(5) . . ?
C7B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
O13B C13B C3B 111.2(4) . . ?
O13B C13B C9B 107.3(4) . . ?
C3B C13B C9B 111.1(4) . . ?
O13B C13B C14B 103.0(4) . . ?
C3B C13B C14B 112.0(4) . . ?
C9B C13B C14B 111.8(4) . . ?
O14B C14B C15B 102.9(4) . . ?
O14B C14B C13B 107.1(4) . . ?
C15B C14B C13B 118.8(4) . . ?
O14B C14B H14B 109.2 . . ?
C15B C14B H14B 109.2 . . ?
C13B C14B H14B 109.2 . . ?
O15B C15B C14B 103.2(4) . . ?
O15B C15B C22B 109.4(4) . . ?
C14B C15B C22B 117.6(4) . . ?
O15B C15B H15B 108.8 . . ?
C14B C15B H15B 108.8 . . ?
C22B C15B H15B 108.8 . . ?
O14B C16B O15B 105.3(4) . . ?
O14B C16B C21B 110.1(4) . . ?
O15B C16B C21B 111.6(4) . . ?
O14B C16B C17B 108.5(4) . . ?
O15B C16B C17B 109.0(4) . . ?
C21B C16B C17B 112.1(4) . . ?
C16B C17B C18B 112.3(4) . . ?
C16B C17B H17A 109.2 . . ?
C18B C17B H17A 109.2 . . ?
C16B C17B H17B 109.2 . . ?
C18B C17B H17B 109.2 . . ?
H17A C17B H17B 107.9 . . ?
C17B C18B C19B 111.1(4) . . ?
C17B C18B H18C 109.4 . . ?
C19B C18B H18C 109.4 . . ?
C17B C18B H18D 109.4 . . ?
C19B C18B H18D 109.4 . . ?
H18C C18B H18D 108.0 . . ?
C18B C19B C20B 109.9(4) . . ?
C18B C19B H19C 109.7 . . ?
C20B C19B H19C 109.7 . . ?
C18B C19B H19D 109.7 . . ?
C20B C19B H19D 109.7 . . ?
H19C C19B H19D 108.2 . . ?
C21B C20B C19B 111.3(4) . . ?
C21B C20B H20A 109.4 . . ?
C19B C20B H20A 109.4 . . ?
C21B C20B H20B 109.4 . . ?
C19B C20B H20B 109.4 . . ?
H20A C20B H20B 108.0 . . ?
C16B C21B C20B 112.2(4) . . ?
C16B C21B H21C 109.2 . . ?
C20B C21B H21C 109.2 . . ?
C16B C21B H21D 109.2 . . ?
C20B C21B H21D 109.2 . . ?
H21C C21B H21D 107.9 . . ?
O22B C22B C29B 103.7(4) . . ?
O22B C22B C23B 110.7(4) . . ?
C29B C22B C23B 108.5(4) . . ?
O22B C22B C15B 109.1(4) . . ?
C29B C22B C15B 114.5(4) . . ?
C23B C22B C15B 110.2(4) . . ?
C24B C23B C28B 118.8(5) . . ?
C24B C23B C22B 120.8(5) . . ?
C28B C23B C22B 120.3(4) . . ?
C25B C24B C23B 120.5(5) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C26B C25B C24B 120.3(5) . . ?
C26B C25B H25B 119.8 . . ?
C24B C25B H25B 119.8 . . ?
C27B C26B C25B 119.7(5) . . ?
C27B C26B H26B 120.2 . . ?
C25B C26B H26B 120.2 . . ?
C26B C27B C28B 120.3(5) . . ?
C26B C27B H27B 119.8 . . ?
C28B C27B H27B 119.8 . . ?
C23B C28B C27B 120.3(5) . . ?
C23B C28B H28B 119.8 . . ?
C27B C28B H28B 119.8 . . ?
C34B C29B C30B 118.4(5) . . ?
C34B C29B C22B 123.9(4) . . ?
C30B C29B C22B 117.6(4) . . ?
C31B C30B C29B 121.3(5) . . ?
C31B C30B H30B 119.3 . . ?
C29B C30B H30B 119.3 . . ?
C30B C31B C32B 119.5(5) . . ?
C30B C31B H31B 120.3 . . ?
C32B C31B H31B 120.3 . . ?
C33B C32B C31B 120.4(5) . . ?
C33B C32B H32B 119.8 . . ?
C31B C32B H32B 119.8 . . ?
C32B C33B C34B 120.1(5) . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C29B C34B C33B 120.3(5) . . ?
C29B C34B H34B 119.9 . . ?
C33B C34B H34B 119.9 . . ?
C2C C1C C6C 116(2) . . ?
C2C C1C H1C 122.2 . . ?
C6C C1C H1C 122.2 . . ?
C3C C2C C1C 124(2) . . ?
C3C C2C H2C 117.9 . . ?
C1C C2C H2C 117.9 . . ?
C2C C3C C13A 124(2) . . ?
C2C C3C C4C 121.8(18) . . ?
C13A C3C C4C 114.2(18) . . ?
C5C C4C C3C 110(2) . . ?
C5C C4C H4C 124.8 . . ?
C3C C4C H4C 124.8 . . ?
C6C C5C C4C 125(2) . . ?
C6C C5C H5C 117.7 . . ?
C4C C5C H5C 117.7 . . ?
C5C C6C C1C 122.8(17) . . ?
C5C C6C H6C 118.6 . . ?
C1C C6C H6C 118.6 . . ?
O1W C1W C2W 128(4) . . ?
O1W C1W C6W 117(4) . . ?
C2W C1W C6W 114(2) . . ?
C3W C2W C1W 120(3) . . ?
C3W C2W C7W 101(2) . . ?
C1W C2W C7W 108(2) . . ?
C3W C2W H2W 108.8 . . ?
C1W C2W H2W 108.8 . . ?
C7W C2W H2W 108.8 . . ?
C2W C3W C4W 102(2) . . ?
C2W C3W H3W1 111.4 . . ?
C4W C3W H3W1 111.4 . . ?
C2W C3W H3W2 111.4 . . ?
C4W C3W H3W2 111.4 . . ?
H3W1 C3W H3W2 109.3 . . ?
C5W C4W C3W 113(2) . . ?
C5W C4W H4W1 109.0 . . ?
C3W C4W H4W1 109.0 . . ?
C5W C4W H4W2 109.0 . . ?
C3W C4W H4W2 109.0 . . ?
H4W1 C4W H4W2 107.8 . . ?
C4W C5W C6W 112(3) . . ?
C4W C5W H5W1 109.2 . . ?
C6W C5W H5W1 109.2 . . ?
C4W C5W H5W2 109.2 . . ?
C6W C5W H5W2 109.2 . . ?
H5W1 C5W H5W2 107.9 . . ?
C5W C6W C1W 106(3) . . ?
C5W C6W H6W1 110.5 . . ?
C1W C6W H6W1 110.5 . . ?
C5W C6W H6W2 110.5 . . ?
C1W C6W H6W2 110.5 . . ?
H6W1 C6W H6W2 108.7 . . ?
C2W C7W H7W1 109.5 . . ?
C2W C7W H7W2 109.5 . . ?
H7W1 C7W H7W2 109.5 . . ?
C2W C7W H7W3 109.5 . . ?
H7W1 C7W H7W3 109.5 . . ?
H7W2 C7W H7W3 109.5 . . ?
O1X C1X C6X 119(4) . . ?
O1X C1X C2X 133(4) . . ?
C6X C1X C2X 108(3) . . ?
C7X C2X C3X 102(2) . . ?
C7X C2X C1X 114(3) . . ?
C3X C2X C1X 118(2) . . ?
C7X C2X H2X 107.2 . . ?
C3X C2X H2X 107.2 . . ?
C1X C2X H2X 107.2 . . ?
C2X C3X C4X 101(2) . . ?
C2X C3X H3X1 111.7 . . ?
C4X C3X H3X1 111.7 . . ?
C2X C3X H3X2 111.7 . . ?
C4X C3X H3X2 111.7 . . ?
H3X1 C3X H3X2 109.4 . . ?
C5X C4X C3X 117(2) . . ?
C5X C4X H4X1 108.1 . . ?
C3X C4X H4X1 108.1 . . ?
C5X C4X H4X2 108.1 . . ?
C3X C4X H4X2 108.1 . . ?
H4X1 C4X H4X2 107.3 . . ?
C4X C5X C6X 113(3) . . ?
C4X C5X H5X1 109.0 . . ?
C6X C5X H5X1 109.0 . . ?
C4X C5X H5X2 109.0 . . ?
C6X C5X H5X2 109.0 . . ?
H5X1 C5X H5X2 107.8 . . ?
C1X C6X C5X 111(3) . . ?
C1X C6X H6X1 109.5 . . ?
C5X C6X H6X1 109.5 . . ?
C1X C6X H6X2 109.5 . . ?
C5X C6X H6X2 109.5 . . ?
H6X1 C6X H6X2 108.1 . . ?
C2X C7X H7X1 109.5 . . ?
C2X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C2X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 109.5 . . ?
O1Y C1Y C6Y 118(2) . . ?
O1Y C1Y C2Y 123(2) . . ?
C6Y C1Y C2Y 118.5(19) . . ?
C1Y C2Y C3Y 104.8(18) . . ?
C1Y C2Y C7Y 114.2(16) . . ?
C3Y C2Y C7Y 115.7(18) . . ?
C1Y C2Y H2Y 107.2 . . ?
C3Y C2Y H2Y 107.2 . . ?
C7Y C2Y H2Y 107.2 . . ?
C4Y C3Y C2Y 112.8(15) . . ?
C4Y C3Y H3Y1 109.0 . . ?
C2Y C3Y H3Y1 109.0 . . ?
C4Y C3Y H3Y2 109.0 . . ?
C2Y C3Y H3Y2 109.0 . . ?
H3Y1 C3Y H3Y2 107.8 . . ?
C5Y C4Y C3Y 111.7(14) . . ?
C5Y C4Y H4Y1 109.3 . . ?
C3Y C4Y H4Y1 109.3 . . ?
C5Y C4Y H4Y2 109.3 . . ?
C3Y C4Y H4Y2 109.3 . . ?
H4Y1 C4Y H4Y2 107.9 . . ?
C4Y C5Y C6Y 111.0(14) . . ?
C4Y C5Y H5Y1 109.4 . . ?
C6Y C5Y H5Y1 109.4 . . ?
C4Y C5Y H5Y2 109.4 . . ?
C6Y C5Y H5Y2 109.4 . . ?
H5Y1 C5Y H5Y2 108.0 . . ?
C1Y C6Y C5Y 110.4(16) . . ?
C1Y C6Y H6Y1 109.6 . . ?
C5Y C6Y H6Y1 109.6 . . ?
C1Y C6Y H6Y2 109.6 . . ?
C5Y C6Y H6Y2 109.6 . . ?
H6Y1 C6Y H6Y2 108.1 . . ?
C2Y C7Y H7Y1 109.5 . . ?
C2Y C7Y H7Y2 109.5 . . ?
H7Y1 C7Y H7Y2 109.5 . . ?
C2Y C7Y H7Y3 109.5 . . ?
H7Y1 C7Y H7Y3 109.5 . . ?
H7Y2 C7Y H7Y3 109.5 . . ?
O1Z C1Z C2Z 128(2) . . ?
O1Z C1Z C6Z 122(2) . . ?
C2Z C1Z C6Z 110.2(14) . . ?
C3Z C2Z C7Z 114.4(19) . . ?
C3Z C2Z C1Z 109.4(16) . . ?
C7Z C2Z C1Z 109.9(16) . . ?
C3Z C2Z H2Z 107.6 . . ?
C7Z C2Z H2Z 107.6 . . ?
C1Z C2Z H2Z 107.6 . . ?
C2Z C3Z C4Z 119.3(18) . . ?
C2Z C3Z H3Z1 107.5 . . ?
C4Z C3Z H3Z1 107.5 . . ?
C2Z C3Z H3Z2 107.5 . . ?
C4Z C3Z H3Z2 107.5 . . ?
H3Z1 C3Z H3Z2 107.0 . . ?
C3Z C4Z C5Z 111.1(14) . . ?
C3Z C4Z H4Z1 109.4 . . ?
C5Z C4Z H4Z1 109.4 . . ?
C3Z C4Z H4Z2 109.4 . . ?
C5Z C4Z H4Z2 109.4 . . ?
H4Z1 C4Z H4Z2 108.0 . . ?
C6Z C5Z C4Z 116.6(15) . . ?
C6Z C5Z H5Z1 108.1 . . ?
C4Z C5Z H5Z1 108.1 . . ?
C6Z C5Z H5Z2 108.1 . . ?
C4Z C5Z H5Z2 108.1 . . ?
H5Z1 C5Z H5Z2 107.3 . . ?
C5Z C6Z C1Z 111.4(18) . . ?
C5Z C6Z H6Z1 109.3 . . ?
C1Z C6Z H6Z1 109.3 . . ?
C5Z C6Z H6Z2 109.3 . . ?
C1Z C6Z H6Z2 109.3 . . ?
H6Z1 C6Z H6Z2 108.0 . . ?
C2Z C7Z H7Z1 109.5 . . ?
C2Z C7Z H7Z2 109.5 . . ?
H7Z1 C7Z H7Z2 109.5 . . ?
C2Z C7Z H7Z3 109.5 . . ?
H7Z1 C7Z H7Z3 109.5 . . ?
H7Z2 C7Z H7Z3 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
O13A C13A 1.413(7) . ?
O13A H13A 0.81(8) . ?
O14A C16A 1.418(6) . ?
O14A C14A 1.423(6) . ?
O15A C15A 1.429(6) . ?
O15A C16A 1.436(6) . ?
O22A C22A 1.427(6) . ?
O22A H22A 0.72(7) . ?
O13B C13B 1.434(6) . ?
O13B H13B 0.85(9) . ?
O14B C14B 1.419(6) . ?
O14B C16B 1.420(5) . ?
O15B C15B 1.424(6) . ?
O15B C16B 1.439(6) . ?
O22B C22B 1.434(6) . ?
O22B H22B 0.88(6) . ?
O1W C1W 1.20(4) . ?
O1X C1X 1.24(4) . ?
O1Y C1Y 1.19(3) . ?
O1Z C1Z 1.221(14) . ?
C1 C6B 1.361(13) . ?
C1 C2B 1.397(10) . ?
C1 H1B 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A H1A 0.9500 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C13A 1.610(9) . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C12A 1.382(10) . ?
C7A C8A 1.389(8) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.384(8) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.394(8) . ?
C9A C13A 1.520(7) . ?
C10A C11A 1.390(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.378(8) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C3C 1.475(18) . ?
C13A C14A 1.537(7) . ?
C14A C15A 1.542(7) . ?
C14A H14A 1.0000 . ?
C15A C22A 1.553(7) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.513(7) . ?
C16A C21A 1.521(7) . ?
C17A C18A 1.525(7) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.526(8) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.519(7) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.526(7) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.533(7) . ?
C22A C29A 1.538(7) . ?
C23A C28A 1.388(7) . ?
C23A C24A 1.389(7) . ?
C24A C25A 1.391(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.383(8) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.396(8) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.375(8) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A C34A 1.382(7) . ?
C29A C30A 1.399(7) . ?
C30A C31A 1.376(8) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.380(8) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.388(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.403(8) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C2B C3B 1.388(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.388(9) . ?
C3B C13B 1.521(7) . ?
C4B C5B 1.392(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.402(13) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C12B 1.360(9) . ?
C7B C8B 1.393(8) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.389(7) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.389(7) . ?
C9B C13B 1.540(7) . ?
C10B C11B 1.380(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.381(8) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.544(7) . ?
C14B C15B 1.538(7) . ?
C14B H14B 1.0000 . ?
C15B C22B 1.548(7) . ?
C15B H15B 1.0000 . ?
C16B C21B 1.517(7) . ?
C16B C17B 1.520(7) . ?
C17B C18B 1.521(7) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C18B C19B 1.526(8) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.528(8) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.517(7) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C29B 1.524(7) . ?
C22B C23B 1.532(7) . ?
C23B C24B 1.393(7) . ?
C23B C28B 1.395(7) . ?
C24B C25B 1.389(8) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.386(9) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.379(8) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.396(8) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C29B C34B 1.389(7) . ?
C29B C30B 1.391(7) . ?
C30B C31B 1.380(7) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.382(8) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.371(8) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.396(7) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C1C C2C 1.37(2) . ?
C1C C6C 1.42(3) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.34(3) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.51(3) . ?
C4C C5C 1.45(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.32(3) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1W C2W 1.45(5) . ?
C1W C6W 1.60(5) . ?
C2W C3W 1.42(4) . ?
C2W C7W 1.47(4) . ?
C2W H2W 1.0000 . ?
C3W C4W 1.70(4) . ?
C3W H3W1 0.9900 . ?
C3W H3W2 0.9900 . ?
C4W C5W 1.40(4) . ?
C4W H4W1 0.9900 . ?
C4W H4W2 0.9900 . ?
C5W C6W 1.58(4) . ?
C5W H5W1 0.9900 . ?
C5W H5W2 0.9900 . ?
C6W H6W1 0.9900 . ?
C6W H6W2 0.9900 . ?
C7W H7W1 0.9800 . ?
C7W H7W2 0.9800 . ?
C7W H7W3 0.9800 . ?
C1X C6X 1.48(6) . ?
C1X C2X 1.56(6) . ?
C2X C7X 1.47(4) . ?
C2X C3X 1.52(4) . ?
C2X H2X 1.0000 . ?
C3X C4X 1.52(4) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X C5X 1.49(4) . ?
C4X H4X1 0.9900 . ?
C4X H4X2 0.9900 . ?
C5X C6X 1.55(4) . ?
C5X H5X1 0.9900 . ?
C5X H5X2 0.9900 . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C7X H7X1 0.9800 . ?
C7X H7X2 0.9800 . ?
C7X H7X3 0.9800 . ?
C1Y C6Y 1.46(3) . ?
C1Y C2Y 1.49(3) . ?
C2Y C3Y 1.53(2) . ?
C2Y C7Y 1.55(3) . ?
C2Y H2Y 1.0000 . ?
C3Y C4Y 1.50(2) . ?
C3Y H3Y1 0.9900 . ?
C3Y H3Y2 0.9900 . ?
C4Y C5Y 1.47(2) . ?
C4Y H4Y1 0.9900 . ?
C4Y H4Y2 0.9900 . ?
C5Y C6Y 1.51(2) . ?
C5Y H5Y1 0.9900 . ?
C5Y H5Y2 0.9900 . ?
C6Y H6Y1 0.9900 . ?
C6Y H6Y2 0.9900 . ?
C7Y H7Y1 0.9800 . ?
C7Y H7Y2 0.9800 . ?
C7Y H7Y3 0.9800 . ?
C1Z C2Z 1.53(3) . ?
C1Z C6Z 1.61(3) . ?
C2Z C3Z 1.37(2) . ?
C2Z C7Z 1.48(3) . ?
C2Z H2Z 1.0000 . ?
C3Z C4Z 1.52(3) . ?
C3Z H3Z1 0.9900 . ?
C3Z H3Z2 0.9900 . ?
C4Z C5Z 1.53(2) . ?
C4Z H4Z1 0.9900 . ?
C4Z H4Z2 0.9900 . ?
C5Z C6Z 1.38(2) . ?
C5Z H5Z1 0.9900 . ?
C5Z H5Z2 0.9900 . ?
C6Z H6Z1 0.9900 . ?
C6Z H6Z2 0.9900 . ?
C7Z H7Z1 0.9800 . ?
C7Z H7Z2 0.9800 . ?
C7Z H7Z3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13A H13A O1X^a 0.81(8) 2.03(8) 2.79(2) 158(8) . yes
O13A H13A O1Y^b 0.81(8) 1.82(8) 2.622(13) 171(8) . yes
O13B H13B O1W^b 0.85(9) 1.88(9) 2.69(3) 159(8) . yes
O13B H13B O1Z^a 0.85(9) 1.93(9) 2.757(14) 162(8) . yes
O22A H22A O13A 0.72(7) 1.95(7) 2.662(7) 177(7) . yes
O22B H22B O13B 0.88(6) 1.78(6) 2.650(5) 173(6) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C13A 178.6(9) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C13A C3A C4A C5A -178.6(10) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C12A C7A C8A C9A -1.6(10) . . . . ?
C7A C8A C9A C10A 2.4(9) . . . . ?
C7A C8A C9A C13A -175.1(6) . . . . ?
C8A C9A C10A C11A -1.8(8) . . . . ?
C13A C9A C10A C11A 175.5(5) . . . . ?
C9A C10A C11A C12A 0.3(9) . . . . ?
C10A C11A C12A C7A 0.6(9) . . . . ?
C8A C7A C12A C11A 0.0(10) . . . . ?
C8A C9A C13A O13A 60.6(7) . . . . ?
C10A C9A C13A O13A -116.7(6) . . . . ?
C8A C9A C13A C3C -51.5(13) . . . . ?
C10A C9A C13A C3C 131.3(12) . . . . ?
C8A C9A C13A C14A 177.1(5) . . . . ?
C10A C9A C13A C14A -0.2(7) . . . . ?
C8A C9A C13A C3A -63.9(8) . . . . ?
C10A C9A C13A C3A 118.8(7) . . . . ?
C4A C3A C13A O13A 16.4(9) . . . . ?
C2A C3A C13A O13A -162.3(5) . . . . ?
C4A C3A C13A C9A 137.3(6) . . . . ?
C2A C3A C13A C9A -41.4(8) . . . . ?
C4A C3A C13A C14A -101.0(7) . . . . ?
C2A C3A C13A C14A 80.4(7) . . . . ?
C16A O14A C14A C13A 154.1(4) . . . . ?
C16A O14A C14A C15A 28.6(5) . . . . ?
O13A C13A C14A O14A -175.1(5) . . . . ?
C3C C13A C14A O14A -65.6(13) . . . . ?
C9A C13A C14A O14A 65.9(6) . . . . ?
C3A C13A C14A O14A -51.5(7) . . . . ?
O13A C13A C14A C15A -58.6(6) . . . . ?
C3C C13A C14A C15A 50.8(13) . . . . ?
C9A C13A C14A C15A -177.7(4) . . . . ?
C3A C13A C14A C15A 64.9(7) . . . . ?
C16A O15A C15A C14A 6.1(5) . . . . ?
C16A O15A C15A C22A 131.0(4) . . . . ?
O14A C14A C15A O15A -20.6(5) . . . . ?
C13A C14A C15A O15A -139.0(4) . . . . ?
O14A C14A C15A C22A -141.8(4) . . . . ?
C13A C14A C15A C22A 99.8(5) . . . . ?
C14A O14A C16A O15A -25.3(5) . . . . ?
C14A O14A C16A C17A -142.0(4) . . . . ?
C14A O14A C16A C21A 94.1(5) . . . . ?
C15A O15A C16A O14A 11.0(5) . . . . ?
C15A O15A C16A C17A 126.9(4) . . . . ?
C15A O15A C16A C21A -109.1(4) . . . . ?
O14A C16A C17A C18A -69.2(5) . . . . ?
O15A C16A C17A C18A 176.6(4) . . . . ?
C21A C16A C17A C18A 54.0(5) . . . . ?
C16A C17A C18A C19A -56.5(6) . . . . ?
C17A C18A C19A C20A 58.4(6) . . . . ?
C18A C19A C20A C21A -57.8(6) . . . . ?
O14A C16A C21A C20A 68.7(5) . . . . ?
O15A C16A C21A C20A -174.9(4) . . . . ?
C17A C16A C21A C20A -52.7(5) . . . . ?
C19A C20A C21A C16A 54.5(6) . . . . ?
O15A C15A C22A O22A -179.4(4) . . . . ?
C14A C15A C22A O22A -61.9(5) . . . . ?
O15A C15A C22A C23A -58.2(5) . . . . ?
C14A C15A C22A C23A 59.3(5) . . . . ?
O15A C15A C22A C29A 64.1(5) . . . . ?
C14A C15A C22A C29A -178.3(4) . . . . ?
O22A C22A C23A C28A 24.2(6) . . . . ?
C29A C22A C23A C28A 138.7(5) . . . . ?
C15A C22A C23A C28A -96.1(5) . . . . ?
O22A C22A C23A C24A -156.2(4) . . . . ?
C29A C22A C23A C24A -41.7(6) . . . . ?
C15A C22A C23A C24A 83.5(5) . . . . ?
C28A C23A C24A C25A 0.3(7) . . . . ?
C22A C23A C24A C25A -179.3(5) . . . . ?
C23A C24A C25A C26A 0.8(7) . . . . ?
C24A C25A C26A C27A -0.8(8) . . . . ?
C25A C26A C27A C28A -0.3(8) . . . . ?
C26A C27A C28A C23A 1.4(8) . . . . ?
C24A C23A C28A C27A -1.4(8) . . . . ?
C22A C23A C28A C27A 178.2(5) . . . . ?
O22A C22A C29A C34A -130.7(5) . . . . ?
C23A C22A C29A C34A 111.8(6) . . . . ?
C15A C22A C29A C34A -12.3(7) . . . . ?
O22A C22A C29A C30A 50.7(6) . . . . ?
C23A C22A C29A C30A -66.9(6) . . . . ?
C15A C22A C29A C30A 169.1(5) . . . . ?
C34A C29A C30A C31A -1.2(8) . . . . ?
C22A C29A C30A C31A 177.5(5) . . . . ?
C29A C30A C31A C32A 0.6(9) . . . . ?
C30A C31A C32A C33A 0.7(9) . . . . ?
C31A C32A C33A C34A -1.5(9) . . . . ?
C30A C29A C34A C33A 0.5(8) . . . . ?
C22A C29A C34A C33A -178.1(5) . . . . ?
C32A C33A C34A C29A 0.9(9) . . . . ?
C6B C1 C2B C3B -1.1(10) . . . . ?
C1 C2B C3B C4B 0.8(8) . . . . ?
C1 C2B C3B C13B 179.2(5) . . . . ?
C2B C3B C4B C5B 0.3(9) . . . . ?
C13B C3B C4B C5B -178.1(6) . . . . ?
C3B C4B C5B C6B -1.0(10) . . . . ?
C2B C1 C6B C5B 0.4(12) . . . . ?
C4B C5B C6B C1 0.7(11) . . . . ?
C12B C7B C8B C9B -1.3(9) . . . . ?
C7B C8B C9B C10B 2.5(9) . . . . ?
C7B C8B C9B C13B -172.8(5) . . . . ?
C8B C9B C10B C11B -1.9(8) . . . . ?
C13B C9B C10B C11B 173.1(5) . . . . ?
C9B C10B C11B C12B 0.2(8) . . . . ?
C8B C7B C12B C11B -0.4(9) . . . . ?
C10B C11B C12B C7B 1.0(8) . . . . ?
C2B C3B C13B O13B 13.2(7) . . . . ?
C4B C3B C13B O13B -168.4(5) . . . . ?
C2B C3B C13B C9B 132.7(5) . . . . ?
C4B C3B C13B C9B -48.9(6) . . . . ?
C2B C3B C13B C14B -101.4(5) . . . . ?
C4B C3B C13B C14B 76.9(6) . . . . ?
C10B C9B C13B O13B -103.9(6) . . . . ?
C8B C9B C13B O13B 71.1(6) . . . . ?
C10B C9B C13B C3B 134.3(5) . . . . ?
C8B C9B C13B C3B -50.7(6) . . . . ?
C10B C9B C13B C14B 8.3(7) . . . . ?
C8B C9B C13B C14B -176.7(5) . . . . ?
C16B O14B C14B C15B 36.0(5) . . . . ?
C16B O14B C14B C13B 162.0(4) . . . . ?
O13B C13B C14B O14B 178.2(4) . . . . ?
C3B C13B C14B O14B -62.2(5) . . . . ?
C9B C13B C14B O14B 63.2(5) . . . . ?
O13B C13B C14B C15B -66.0(5) . . . . ?
C3B C13B C14B C15B 53.6(6) . . . . ?
C9B C13B C14B C15B 179.1(4) . . . . ?
C16B O15B C15B C14B 8.5(5) . . . . ?
C16B O15B C15B C22B 134.5(4) . . . . ?
O14B C14B C15B O15B -26.9(5) . . . . ?
C13B C14B C15B O15B -145.0(4) . . . . ?
O14B C14B C15B C22B -147.4(4) . . . . ?
C13B C14B C15B C22B 94.5(5) . . . . ?
C14B O14B C16B O15B -31.3(5) . . . . ?
C14B O14B C16B C21B 89.1(4) . . . . ?
C14B O14B C16B C17B -147.9(4) . . . . ?
C15B O15B C16B O14B 13.1(5) . . . . ?
C15B O15B C16B C21B -106.4(4) . . . . ?
C15B O15B C16B C17B 129.3(4) . . . . ?
O14B C16B C17B C18B -70.1(5) . . . . ?
O15B C16B C17B C18B 175.8(4) . . . . ?
C21B C16B C17B C18B 51.7(5) . . . . ?
C16B C17B C18B C19B -54.9(6) . . . . ?
C17B C18B C19B C20B 57.2(6) . . . . ?
C18B C19B C20B C21B -57.3(6) . . . . ?
O14B C16B C21B C20B 69.2(5) . . . . ?
O15B C16B C21B C20B -174.3(4) . . . . ?
C17B C16B C21B C20B -51.7(5) . . . . ?
C19B C20B C21B C16B 54.9(6) . . . . ?
O15B C15B C22B O22B 178.7(4) . . . . ?
C14B C15B C22B O22B -64.1(5) . . . . ?
O15B C15B C22B C29B 63.1(5) . . . . ?
C14B C15B C22B C29B -179.8(4) . . . . ?
O15B C15B C22B C23B -59.6(5) . . . . ?
C14B C15B C22B C23B 57.6(5) . . . . ?
O22B C22B C23B C24B 22.9(6) . . . . ?
C29B C22B C23B C24B 136.0(5) . . . . ?
C15B C22B C23B C24B -97.8(5) . . . . ?
O22B C22B C23B C28B -158.8(4) . . . . ?
C29B C22B C23B C28B -45.7(6) . . . . ?
C15B C22B C23B C28B 80.5(5) . . . . ?
C28B C23B C24B C25B -1.2(8) . . . . ?
C22B C23B C24B C25B 177.2(5) . . . . ?
C23B C24B C25B C26B 0.6(8) . . . . ?
C24B C25B C26B C27B 0.6(8) . . . . ?
C25B C26B C27B C28B -1.2(8) . . . . ?
C24B C23B C28B C27B 0.6(7) . . . . ?
C22B C23B C28B C27B -177.8(5) . . . . ?
C26B C27B C28B C23B 0.6(8) . . . . ?
O22B C22B C29B C34B -119.7(5) . . . . ?
C23B C22B C29B C34B 122.6(5) . . . . ?
C15B C22B C29B C34B -1.0(7) . . . . ?
O22B C22B C29B C30B 58.4(6) . . . . ?
C23B C22B C29B C30B -59.3(6) . . . . ?
C15B C22B C29B C30B 177.1(4) . . . . ?
C34B C29B C30B C31B -0.5(8) . . . . ?
C22B C29B C30B C31B -178.8(5) . . . . ?
C29B C30B C31B C32B 0.6(8) . . . . ?
C30B C31B C32B C33B -1.0(9) . . . . ?
C31B C32B C33B C34B 1.5(9) . . . . ?
C30B C29B C34B C33B 0.9(8) . . . . ?
C22B C29B C34B C33B 179.1(5) . . . . ?
C32B C33B C34B C29B -1.4(9) . . . . ?
C6C C1C C2C C3C -6(2) . . . . ?
C1C C2C C3C C13A -178.8(16) . . . . ?
C1C C2C C3C C4C 2(3) . . . . ?
O13A C13A C3C C2C -169.2(16) . . . . ?
C9A C13A C3C C2C -52(2) . . . . ?
C14A C13A C3C C2C 78.9(18) . . . . ?
O13A C13A C3C C4C 9.8(15) . . . . ?
C9A C13A C3C C4C 126.9(12) . . . . ?
C14A C13A C3C C4C -102.0(14) . . . . ?
C2C C3C C4C C5C 0(2) . . . . ?
C13A C3C C4C C5C -179.6(13) . . . . ?
C3C C4C C5C C6C 4(2) . . . . ?
C4C C5C C6C C1C -8(3) . . . . ?
C2C C1C C6C C5C 9(2) . . . . ?
O1W C1W C2W C3W -112(4) . . . . ?
C6W C1W C2W C3W 55(4) . . . . ?
O1W C1W C2W C7W 3(5) . . . . ?
C6W C1W C2W C7W 170(2) . . . . ?
C1W C2W C3W C4W -55(3) . . . . ?
C7W C2W C3W C4W -173(2) . . . . ?
C2W C3W C4W C5W 59(3) . . . . ?
C3W C4W C5W C6W -63(3) . . . . ?
C4W C5W C6W C1W 54(3) . . . . ?
O1W C1W C6W C5W 123(3) . . . . ?
C2W C1W C6W C5W -46(3) . . . . ?
O1X C1X C2X C7X -9(4) . . . . ?
C6X C1X C2X C7X 178(3) . . . . ?
O1X C1X C2X C3X 111(4) . . . . ?
C6X C1X C2X C3X -62(3) . . . . ?
C7X C2X C3X C4X -174(2) . . . . ?
C1X C2X C3X C4X 60(3) . . . . ?
C2X C3X C4X C5X -56(3) . . . . ?
C3X C4X C5X C6X 56(3) . . . . ?
O1X C1X C6X C5X -123(3) . . . . ?
C2X C1X C6X C5X 51(3) . . . . ?
C4X C5X C6X C1X -51(3) . . . . ?
O1Y C1Y C2Y C3Y -128(2) . . . . ?
C6Y C1Y C2Y C3Y 54(2) . . . . ?
O1Y C1Y C2Y C7Y 0(3) . . . . ?
C6Y C1Y C2Y C7Y -178.3(16) . . . . ?
C1Y C2Y C3Y C4Y -54(2) . . . . ?
C7Y C2Y C3Y C4Y 179.0(15) . . . . ?
C2Y C3Y C4Y C5Y 59(2) . . . . ?
C3Y C4Y C5Y C6Y -55.2(19) . . . . ?
O1Y C1Y C6Y C5Y 127.6(19) . . . . ?
C2Y C1Y C6Y C5Y -54(2) . . . . ?
C4Y C5Y C6Y C1Y 51(2) . . . . ?
O1Z C1Z C2Z C3Z 129(3) . . . . ?
C6Z C1Z C2Z C3Z -55(3) . . . . ?
O1Z C1Z C2Z C7Z 2(3) . . . . ?
C6Z C1Z C2Z C7Z 178.7(17) . . . . ?
C7Z C2Z C3Z C4Z 177(2) . . . . ?
C1Z C2Z C3Z C4Z 53(3) . . . . ?
C2Z C3Z C4Z C5Z -45(3) . . . . ?
C3Z C4Z C5Z C6Z 42(3) . . . . ?
C4Z C5Z C6Z C1Z -48(3) . . . . ?
O1Z C1Z C6Z C5Z -129(2) . . . . ?
C2Z C1Z C6Z C5Z 54(3) . . . . ?
