#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:55:15 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305339 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/15/7251558.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_7251558
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            'C38 H42 O5'
_chemical_formula_weight         578.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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
;
2025-10-23 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.218(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4477(14)
_cell_length_b                   9.5257(14)
_cell_length_c                   34.801(4)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.125
_cell_measurement_theta_min      2.2165
_cell_volume                     3131.9(7)
_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 0.996
_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  0.0757
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            123598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.195
_diffrn_reflns_theta_min         2.156
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.818
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 5078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         13893
_refine_ls_number_restraints     317
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.1151
_refine_ls_shift/su_max          1.528
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1353P)²+16.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3212
_refine_ls_wR_factor_ref         0.3244
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                12886
_reflns_number_total             13893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01022e2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7251558--7251565.cif.'
_cod_original_cell_volume        3132.0(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7251558
_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   0.978
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_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_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 -0.1083(8) 0.5063(7) 0.6068(2) 0.0402(17) Uani 1 1 d D . . . .
O14A O -0.0055(6) 0.8653(6) 0.58420(16) 0.0220(11) Uani 1 1 d . . . . .
O15A O 0.1921(5) 0.8636(6) 0.62189(15) 0.0214(11) Uani 1 1 d . . . . .
O19A O 0.0762(5) 0.5354(6) 0.66652(16) 0.0204(11) Uani 1 1 d D . . . .
H19A H 0.121313 0.481119 0.652000 0.14(9) Uiso 1 1 calc DR . . . .
O13B O 0.5718(7) 0.4315(7) 0.81286(17) 0.0322(14) Uani 1 1 d D . . . .
H13B H 0.537232 0.473754 0.831818 0.048 Uiso 1 1 calc DR U . . .
O14B O 0.7110(6) 0.1862(7) 0.88521(16) 0.0273(12) Uani 1 1 d . . . . .
O15B O 0.5133(7) 0.2227(7) 0.92173(17) 0.0323(14) Uani 1 1 d . . . . .
O19B O 0.4598(10) 0.5509(9) 0.8738(2) 0.054(2) Uani 1 1 d D . . . .
O1W O 0.288(5) 0.783(5) 0.8702(15) 0.037(7) Uani 0.448(19) 1 d . U P A 2
O1X O 0.298(3) 0.338(3) 0.6506(7) 0.031(5) Uani 0.600(18) 1 d . U P B 1
O1Y O 0.293(6) 0.345(6) 0.6418(15) 0.053(9) Uani 0.400(18) 1 d . U P B 2
O1Z O 0.291(5) 0.760(5) 0.8777(14) 0.054(8) Uani 0.552(19) 1 d . U P A 1
C1A C -0.4159(9) 0.6065(12) 0.5224(3) 0.034(2) Uani 1 1 d . . . . .
H1A H -0.451334 0.549478 0.502142 0.041 Uiso 1 1 calc R U . . .
C2A C -0.2815(9) 0.5817(10) 0.5366(2) 0.0293(18) Uani 1 1 d . . . . .
H2A H -0.226666 0.507159 0.526328 0.035 Uiso 1 1 calc R U . . .
C3A C -0.2256(8) 0.6646(9) 0.5658(2) 0.0223(15) Uani 1 1 d . . . . .
C4A C -0.3091(8) 0.7708(8) 0.5810(2) 0.0229(15) Uani 1 1 d . . . . .
H4A H -0.274354 0.827388 0.601396 0.027 Uiso 1 1 calc R U . . .
C5A C -0.4441(8) 0.7940(9) 0.5661(2) 0.0265(16) Uani 1 1 d . . . . .
H5A H -0.500131 0.868128 0.576171 0.032 Uiso 1 1 calc R U . . .
C6A C -0.4983(9) 0.7103(10) 0.5367(2) 0.0309(19) Uani 1 1 d . . . . .
H6A H -0.590944 0.725783 0.526845 0.037 Uiso 1 1 calc R U . . .
C7A C 0.1367(10) 0.6372(16) 0.4913(3) 0.055(4) Uani 1 1 d . . . . .
H7A H 0.148627 0.699576 0.470229 0.066 Uiso 1 1 calc R U . . .
C8A C 0.0395(9) 0.6757(12) 0.5193(3) 0.036(2) Uani 1 1 d . . . . .
H8A H -0.014473 0.759459 0.517112 0.043 Uiso 1 1 calc R U . . .
C9A C 0.0247(9) 0.5867(11) 0.5505(3) 0.036(2) Uani 1 1 d . . . . .
C10A C 0.1041(11) 0.4669(13) 0.5523(4) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.095968 0.405316 0.573616 0.060 Uiso 1 1 calc R U . . .
C11A C 0.2017(12) 0.4348(19) 0.5210(6) 0.078(6) Uani 1 1 d . . . . .
H11A H 0.256996 0.351509 0.521653 0.094 Uiso 1 1 calc R U . . .
C12A C 0.2125(12) 0.524(2) 0.4914(4) 0.073(5) Uani 1 1 d . . . . .
H12A H 0.274870 0.504025 0.470731 0.088 Uiso 1 1 calc R U . . .
C13A C -0.0778(8) 0.6253(8) 0.5826(2) 0.0228(15) Uani 1 1 d . . . . .
C14A C -0.0169(8) 0.7450(8) 0.6078(2) 0.0202(14) Uani 1 1 d . . . . .
H14A H -0.083963 0.765051 0.629250 0.024 Uiso 1 1 calc R U . . .
C15A C 0.1337(8) 0.7273(8) 0.6243(2) 0.0223(15) Uani 1 1 d . . . . .
H15A H 0.188614 0.662570 0.607351 0.027 Uiso 1 1 calc R U . . .
C16A C 0.1026(8) 0.9519(8) 0.5983(2) 0.0215(15) Uani 1 1 d . . . . .
C17A C 0.1874(10) 1.0032(11) 0.5645(3) 0.036(2) Uani 1 1 d . . . . .
H17A H 0.222259 0.922619 0.549826 0.054 Uiso 1 1 calc R U . . .
H17B H 0.267876 1.058861 0.573760 0.054 Uiso 1 1 calc R U . . .
H17C H 0.127292 1.061586 0.547973 0.054 Uiso 1 1 calc R U . . .
C18A C 0.0411(11) 1.0697(9) 0.6228(3) 0.035(2) Uani 1 1 d . . . . .
H18A H -0.035040 1.116604 0.608535 0.052 Uiso 1 1 calc R U . . .
H18B H 0.115618 1.137739 0.628899 0.052 Uiso 1 1 calc R U . . .
H18C H 0.003201 1.030339 0.646644 0.052 Uiso 1 1 calc R U . . .
C19A C 0.1418(7) 0.6737(8) 0.6660(2) 0.0201(14) Uani 1 1 d . . . . .
C20A C 0.0582(8) 0.7697(8) 0.6926(2) 0.0211(15) Uani 1 1 d . . . . .
C21A C 0.1220(9) 0.8952(8) 0.7048(2) 0.0253(16) Uani 1 1 d . . . . .
H21A H 0.218856 0.912391 0.699237 0.030 Uiso 1 1 calc R U . . .
C22A C 0.0439(10) 0.9948(10) 0.7251(3) 0.0329(19) Uani 1 1 d . . . . .
H22A H 0.086207 1.081191 0.732431 0.039 Uiso 1 1 calc R U . . .
C23A C -0.0933(11) 0.9676(10) 0.7342(3) 0.037(2) Uani 1 1 d . . . . .
H23A H -0.146223 1.035386 0.748082 0.044 Uiso 1 1 calc R U . . .
C24A C -0.1584(10) 0.8398(11) 0.7233(3) 0.036(2) Uani 1 1 d . . . . .
H24A H -0.253903 0.820840 0.729999 0.043 Uiso 1 1 calc R U . . .
C25A C -0.0808(9) 0.7440(10) 0.7030(3) 0.0291(17) Uani 1 1 d . . . . .
H25A H -0.123516 0.657577 0.695731 0.035 Uiso 1 1 calc R U . . .
C26A C 0.2939(8) 0.6536(8) 0.6804(2) 0.0211(15) Uani 1 1 d . . . . .
C27A C 0.3085(8) 0.6033(9) 0.7181(2) 0.0244(16) Uani 1 1 d . . . . .
H27A H 0.226478 0.588702 0.733322 0.029 Uiso 1 1 calc R U . . .
C28A C 0.4418(9) 0.5743(10) 0.7337(3) 0.0306(18) Uani 1 1 d . . . . .
H28A H 0.451135 0.537659 0.758957 0.037 Uiso 1 1 calc R U . . .
C29A C 0.5604(9) 0.6004(10) 0.7114(3) 0.0321(19) Uani 1 1 d . . . . .
H29A H 0.651850 0.582237 0.721638 0.039 Uiso 1 1 calc R U . . .
C30A C 0.5476(9) 0.6524(10) 0.6744(3) 0.0327(19) Uani 1 1 d . . . . .
H30A H 0.629703 0.669864 0.659436 0.039 Uiso 1 1 calc R U . . .
C31A C 0.4126(8) 0.6793(9) 0.6591(2) 0.0252(16) Uani 1 1 d . . . . .
H31A H 0.403500 0.715535 0.633781 0.030 Uiso 1 1 calc R U . . .
C1B C 0.9320(11) 0.3543(10) 0.7520(3) 0.036(2) Uani 1 1 d . . . . .
H1B H 0.937572 0.377279 0.725510 0.043 Uiso 1 1 calc R U . . .
C2B C 0.7988(10) 0.3447(10) 0.7696(3) 0.0314(18) Uani 1 1 d . . . . .
H2B H 0.714996 0.359848 0.755027 0.038 Uiso 1 1 calc R U . . .
C3B C 0.7909(9) 0.3133(10) 0.8080(2) 0.0268(17) Uani 1 1 d . . . . .
C4B C 0.9161(9) 0.2878(11) 0.8283(3) 0.0323(19) Uani 1 1 d . . . . .
H4B H 0.911131 0.262974 0.854671 0.039 Uiso 1 1 calc R U . . .
C5B C 1.0471(9) 0.2976(10) 0.8109(3) 0.0331(19) Uani 1 1 d . . . . .
H5B H 1.130922 0.281571 0.825424 0.040 Uiso 1 1 calc R U . . .
C6B C 1.0556(9) 0.3306(9) 0.7727(3) 0.0329(19) Uani 1 1 d . . . . .
H6B H 1.145053 0.337327 0.760505 0.039 Uiso 1 1 calc R U . . .
C7B C 0.5609(10) -0.0689(10) 0.7950(3) 0.0322(19) Uani 1 1 d . . . . .
H7B H 0.608995 -0.156071 0.792694 0.039 Uiso 1 1 calc R U . . .
C8B C 0.6332(9) 0.0475(10) 0.8071(2) 0.0297(18) Uani 1 1 d . . . . .
H8B H 0.731491 0.040197 0.812529 0.036 Uiso 1 1 calc R U . . .
C9B C 0.5647(8) 0.1791(10) 0.8116(2) 0.0256(16) Uani 1 1 d . . . . .
C10B C 0.4236(9) 0.1869(12) 0.8026(2) 0.035(2) Uani 1 1 d . . . . .
H10B H 0.375697 0.274445 0.803997 0.042 Uiso 1 1 calc R U . . .
C11B C 0.3475(10) 0.0621(14) 0.7910(3) 0.043(3) Uani 1 1 d . . . . .
H11B H 0.248156 0.066465 0.786901 0.052 Uiso 1 1 calc R U . . .
C12B C 0.4165(10) -0.0604(13) 0.7860(3) 0.043(2) Uani 1 1 d . . . . .
H12B H 0.367562 -0.140319 0.776436 0.051 Uiso 1 1 calc R U . . .
C13B C 0.6437(8) 0.3061(10) 0.8259(2) 0.0260(17) Uani 1 1 d . . . . .
C14B C 0.6503(8) 0.3129(9) 0.8710(2) 0.0245(16) Uani 1 1 d . . . . .
H14B H 0.708617 0.395090 0.879375 0.029 Uiso 1 1 calc R U . . .
C15B C 0.5014(9) 0.3175(10) 0.8911(2) 0.0276(17) Uani 1 1 d . . . . .
H15B H 0.427244 0.283828 0.872690 0.033 Uiso 1 1 calc R U . . .
C16B C 0.6231(9) 0.1240(11) 0.9139(2) 0.0316(19) Uani 1 1 d . . . . .
C17B C 0.5587(10) -0.0098(11) 0.8991(3) 0.036(2) Uani 1 1 d . . . . .
H17D H 0.629130 -0.061208 0.883990 0.054 Uiso 1 1 calc R U . . .
H17E H 0.476894 0.012360 0.882783 0.054 Uiso 1 1 calc R U . . .
H17F H 0.528228 -0.067750 0.920778 0.054 Uiso 1 1 calc R U . . .
C18B C 0.7102(11) 0.1084(13) 0.9502(3) 0.041(2) Uani 1 1 d . . . . .
H18D H 0.793151 0.049783 0.944980 0.061 Uiso 1 1 calc R U . . .
H18E H 0.652607 0.064176 0.970199 0.061 Uiso 1 1 calc R U . . .
H18F H 0.741270 0.201238 0.958986 0.061 Uiso 1 1 calc R U . . .
C19B C 0.4583(10) 0.4601(12) 0.9072(3) 0.037(2) Uani 1 1 d . . . . .
C20B C 0.5564(10) 0.5147(12) 0.9379(3) 0.040(2) Uani 1 1 d . . . . .
C21B C 0.5643(10) 0.4540(15) 0.9743(3) 0.045(3) Uani 1 1 d . . . . .
H21B H 0.510395 0.371859 0.979246 0.054 Uiso 1 1 calc R U . . .
C22B C 0.6461(13) 0.5075(18) 1.0029(3) 0.063(4) Uani 1 1 d . . . . .
H22B H 0.647826 0.463636 1.027362 0.075 Uiso 1 1 calc R U . . .
C23B C 0.7287(14) 0.629(2) 0.9961(5) 0.077(5) Uani 1 1 d . . . . .
H23B H 0.785968 0.667719 1.015918 0.092 Uiso 1 1 calc R U . . .
C24B C 0.7244(15) 0.6884(15) 0.9606(5) 0.072(4) Uani 1 1 d . . . . .
H24B H 0.778827 0.770349 0.955849 0.086 Uiso 1 1 calc R U . . .
C25B C 0.6434(14) 0.6333(13) 0.9315(4) 0.057(3) Uani 1 1 d . . . . .
H25B H 0.645701 0.675226 0.906713 0.069 Uiso 1 1 calc R U . . .
C26B C 0.3074(11) 0.4590(15) 0.9230(3) 0.046(2) Uani 1 1 d . U . . .
C27B C 0.2571(14) 0.566(2) 0.9449(4) 0.069(3) Uani 1 1 d . U . . .
H27B H 0.321042 0.637839 0.952494 0.082 Uiso 1 1 calc R U . . .
C28B C 0.1172(15) 0.576(2) 0.9567(4) 0.075(3) Uani 1 1 d . U . . .
H28B H 0.084725 0.658110 0.969415 0.091 Uiso 1 1 calc R U . . .
C29B C 0.0257(12) 0.466(2) 0.9497(3) 0.066(3) Uani 1 1 d . U . . .
H29B H -0.068437 0.466698 0.959194 0.079 Uiso 1 1 calc R U . . .
C30B C 0.0750(12) 0.3570(19) 0.9287(3) 0.062(3) Uani 1 1 d . U . . .
H30B H 0.013105 0.280938 0.923232 0.074 Uiso 1 1 calc R U . . .
C31B C 0.2120(11) 0.3518(16) 0.9151(3) 0.054(2) Uani 1 1 d . U . . .
H31B H 0.241281 0.273950 0.900028 0.064 Uiso 1 1 calc R U . . .
C1W C 0.171(2) 0.742(3) 0.8708(10) 0.046(5) Uani 0.448(19) 1 d . U P A 2
C2W C 0.049(2) 0.829(3) 0.8880(9) 0.051(5) Uani 0.448(19) 1 d . U P A 2
H2W H -0.009905 0.758499 0.902063 0.061 Uiso 0.448(19) 1 calc R U P A 2
C3W C -0.044(3) 0.883(4) 0.8585(12) 0.053(6) Uani 0.448(19) 1 d . U P A 2
H3W1 H 0.009807 0.943648 0.840716 0.064 Uiso 0.448(19) 1 calc R U P A 2
H3W2 H -0.120437 0.938923 0.870180 0.064 Uiso 0.448(19) 1 calc R U P A 2
C4W C -0.114(5) 0.745(4) 0.8341(18) 0.054(6) Uani 0.448(19) 1 d . U P A 2
H4W1 H -0.192486 0.774550 0.816986 0.064 Uiso 0.448(19) 1 calc R U P A 2
H4W2 H -0.146329 0.669888 0.851485 0.064 Uiso 0.448(19) 1 calc R U P A 2
C5W C 0.032(3) 0.698(3) 0.8090(9) 0.050(5) Uani 0.448(19) 1 d . U P A 2
H5W1 H 0.009644 0.624594 0.789752 0.060 Uiso 0.448(19) 1 calc R U P A 2
H5W2 H 0.075330 0.779469 0.795946 0.060 Uiso 0.448(19) 1 calc R U P A 2
C6W C 0.131(3) 0.639(3) 0.8418(10) 0.049(5) Uani 0.448(19) 1 d . U P A 2
H6W1 H 0.082495 0.560127 0.854630 0.059 Uiso 0.448(19) 1 calc R U P A 2
H6W2 H 0.218470 0.601764 0.829961 0.059 Uiso 0.448(19) 1 calc R U P A 2
C7W C 0.098(4) 0.930(4) 0.9188(13) 0.076(9) Uani 0.448(19) 1 d . U P A 2
H7W1 H 0.133822 1.015495 0.906727 0.114 Uiso 0.448(19) 1 calc R U P A 2
H7W2 H 0.173689 0.885799 0.933921 0.114 Uiso 0.448(19) 1 calc R U P A 2
H7W3 H 0.018516 0.952836 0.935602 0.114 Uiso 0.448(19) 1 calc R U P A 2
C1X C 0.4236(17) 0.3228(18) 0.6388(5) 0.030(3) Uani 0.600(18) 1 d . U P B 1
C2X C 0.5236(16) 0.2411(16) 0.6656(4) 0.030(3) Uani 0.600(18) 1 d . U P B 1
H2X H 0.600610 0.307214 0.673455 0.035 Uiso 0.600(18) 1 calc R U P B 1
C3X C 0.5931(18) 0.1265(17) 0.6393(6) 0.035(3) Uani 0.600(18) 1 d . U P B 1
H3X1 H 0.665077 0.074917 0.654412 0.041 Uiso 0.600(18) 1 calc R U P B 1
H3X2 H 0.519369 0.058426 0.631357 0.041 Uiso 0.600(18) 1 calc R U P B 1
C4X C 0.6633(18) 0.1861(19) 0.6032(6) 0.038(3) Uani 0.600(18) 1 d . U P B 1
H4X1 H 0.705558 0.109717 0.587742 0.046 Uiso 0.600(18) 1 calc R U P B 1
H4X2 H 0.738777 0.253471 0.610292 0.046 Uiso 0.600(18) 1 calc R U P B 1
C5X C 0.544(2) 0.2612(19) 0.5801(5) 0.039(4) Uani 0.600(18) 1 d . U P B 1
H5X1 H 0.583328 0.299456 0.555938 0.047 Uiso 0.600(18) 1 calc R U P B 1
H5X2 H 0.469009 0.192925 0.573423 0.047 Uiso 0.600(18) 1 calc R U P B 1
C6X C 0.483(2) 0.378(2) 0.6036(5) 0.034(4) Uani 0.600(18) 1 d . U P B 1
H6X1 H 0.557250 0.447650 0.609822 0.041 Uiso 0.600(18) 1 calc R U P B 1
H6X2 H 0.407596 0.426525 0.588709 0.041 Uiso 0.600(18) 1 calc R U P B 1
C7X C 0.462(3) 0.185(3) 0.7008(6) 0.050(6) Uani 0.600(18) 1 d . U P B 1
H7X1 H 0.402888 0.257209 0.712843 0.075 Uiso 0.600(18) 1 calc R U P B 1
H7X2 H 0.537860 0.157752 0.718545 0.075 Uiso 0.600(18) 1 calc R U P B 1
H7X3 H 0.403797 0.102939 0.694638 0.075 Uiso 0.600(18) 1 calc R U P B 1
C1Y C 0.405(4) 0.289(4) 0.6541(12) 0.055(6) Uani 0.400(18) 1 d . U P B 2
C2Y C 0.534(4) 0.294(4) 0.6278(10) 0.058(6) Uani 0.400(18) 1 d . U P B 2
H2Y H 0.596994 0.365223 0.639866 0.070 Uiso 0.400(18) 1 calc R U P B 2
C3Y C 0.636(5) 0.159(4) 0.6208(14) 0.066(6) Uani 0.400(18) 1 d . U P B 2
H3Y1 H 0.731770 0.188881 0.612666 0.079 Uiso 0.400(18) 1 calc R U P B 2
H3Y2 H 0.595776 0.094458 0.601469 0.079 Uiso 0.400(18) 1 calc R U P B 2
C4Y C 0.639(4) 0.085(4) 0.6653(11) 0.064(6) Uani 0.400(18) 1 d . U P B 2
H4Y1 H 0.684444 -0.008267 0.662957 0.076 Uiso 0.400(18) 1 calc R U P B 2
H4Y2 H 0.701697 0.143165 0.681826 0.076 Uiso 0.400(18) 1 calc R U P B 2
C5Y C 0.500(4) 0.066(4) 0.6862(11) 0.062(6) Uani 0.400(18) 1 d . U P B 2
H5Y1 H 0.515830 0.017409 0.710933 0.074 Uiso 0.400(18) 1 calc R U P B 2
H5Y2 H 0.434766 0.007724 0.670411 0.074 Uiso 0.400(18) 1 calc R U P B 2
C6Y C 0.431(5) 0.216(5) 0.6936(14) 0.057(6) Uani 0.400(18) 1 d . U P B 2
H6Y1 H 0.339913 0.204869 0.707298 0.069 Uiso 0.400(18) 1 calc R U P B 2
H6Y2 H 0.494905 0.273441 0.709639 0.069 Uiso 0.400(18) 1 calc R U P B 2
C7Y C 0.501(5) 0.350(5) 0.5920(13) 0.069(10) Uani 0.400(18) 1 d . U P B 2
H7Y1 H 0.419102 0.300450 0.581157 0.104 Uiso 0.400(18) 1 calc R U P B 2
H7Y2 H 0.582240 0.339105 0.574900 0.104 Uiso 0.400(18) 1 calc R U P B 2
H7Y3 H 0.478375 0.449732 0.594859 0.104 Uiso 0.400(18) 1 calc R U P B 2
C1Z C 0.1782(17) 0.794(2) 0.8528(7) 0.037(4) Uani 0.552(19) 1 d . U P A 1
C2Z C 0.0823(17) 0.918(2) 0.8608(6) 0.040(4) Uani 0.552(19) 1 d . U P A 1
H2Z H 0.073549 0.976111 0.836873 0.048 Uiso 0.552(19) 1 calc R U P A 1
C3Z C -0.070(2) 0.853(3) 0.8710(8) 0.044(4) Uani 0.552(19) 1 d . U P A 1
H3Z1 H -0.063681 0.788148 0.893126 0.053 Uiso 0.552(19) 1 calc R U P A 1
H3Z2 H -0.139218 0.928257 0.877088 0.053 Uiso 0.552(19) 1 calc R U P A 1
C4Z C -0.112(4) 0.777(3) 0.8355(13) 0.046(5) Uani 0.552(19) 1 d . U P A 1
H4Z1 H -0.097469 0.838981 0.812892 0.055 Uiso 0.552(19) 1 calc R U P A 1
H4Z2 H -0.212958 0.751618 0.836636 0.055 Uiso 0.552(19) 1 calc R U P A 1
C5Z C -0.018(2) 0.639(2) 0.8311(7) 0.044(4) Uani 0.552(19) 1 d . U P A 1
H5Z1 H -0.014979 0.585034 0.855423 0.053 Uiso 0.552(19) 1 calc R U P A 1
H5Z2 H -0.054314 0.578053 0.810327 0.053 Uiso 0.552(19) 1 calc R U P A 1
C6Z C 0.129(2) 0.697(2) 0.8212(7) 0.043(4) Uani 0.552(19) 1 d . U P A 1
H6Z1 H 0.197100 0.618688 0.818284 0.052 Uiso 0.552(19) 1 calc R U P A 1
H6Z2 H 0.124573 0.748723 0.796511 0.052 Uiso 0.552(19) 1 calc R U P A 1
C7Z C 0.131(2) 1.005(3) 0.8911(8) 0.056(6) Uani 0.552(19) 1 d . U P A 1
H7Z1 H 0.213726 0.961312 0.903377 0.084 Uiso 0.552(19) 1 calc R U P A 1
H7Z2 H 0.055865 1.016777 0.910111 0.084 Uiso 0.552(19) 1 calc R U P A 1
H7Z3 H 0.158015 1.097071 0.880847 0.084 Uiso 0.552(19) 1 calc R U P A 1
H19B H 0.404(7) 0.636(4) 0.875(2) 0.01(2) Uiso 1 1 d D . . . .
H13A H -0.062(7) 0.511(9) 0.6316(10) 0.008(18) Uiso 1 1 d D . . . .
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 113(5) . . ?
C16A O14A C14A 109.4(6) . . ?
C15A O15A C16A 109.9(6) . . ?
C19A O19A H19A 109.5 . . ?
C13B O13B H13B 109.5 . . ?
C14B O14B C16B 111.0(6) . . ?
C15B O15B C16B 109.6(6) . . ?
C19B O19B H19B 116(5) . . ?
C6A C1A C2A 121.5(8) . . ?
C6A C1A H1A 119.3 . . ?
C2A C1A H1A 119.3 . . ?
C1A C2A C3A 120.7(8) . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C4A C3A C2A 118.4(7) . . ?
C4A C3A C13A 122.9(7) . . ?
C2A C3A C13A 118.4(7) . . ?
C3A C4A C5A 119.8(7) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C6A 121.0(8) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C1A C6A C5A 118.5(8) . . ?
C1A C6A H6A 120.7 . . ?
C5A C6A H6A 120.7 . . ?
C12A C7A C8A 125.7(15) . . ?
C12A C7A H7A 117.1 . . ?
C8A C7A H7A 117.2 . . ?
C9A C8A C7A 117.2(11) . . ?
C9A C8A H8A 121.4 . . ?
C7A C8A H8A 121.4 . . ?
C10A C9A C8A 119.3(10) . . ?
C10A C9A C13A 121.1(10) . . ?
C8A C9A C13A 119.6(8) . . ?
C9A C10A C11A 119.2(14) . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A H10A 120.4 . . ?
C12A C11A C10A 119.4(13) . . ?
C12A C11A H11A 120.3 . . ?
C10A C11A H11A 120.3 . . ?
C7A C12A C11A 119.1(13) . . ?
C7A C12A H12A 120.4 . . ?
C11A C12A H12A 120.4 . . ?
O13A C13A C9A 111.6(7) . . ?
O13A C13A C14A 108.9(6) . . ?
C9A C13A C14A 110.9(6) . . ?
O13A C13A C3A 103.1(6) . . ?
C9A C13A C3A 110.7(6) . . ?
C14A C13A C3A 111.4(6) . . ?
O14A C14A C15A 103.4(6) . . ?
O14A C14A C13A 107.4(6) . . ?
C15A C14A C13A 118.1(6) . . ?
O14A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
C13A C14A H14A 109.2 . . ?
O15A C15A C19A 110.0(6) . . ?
O15A C15A C14A 103.7(6) . . ?
C19A C15A C14A 115.5(6) . . ?
O15A C15A H15A 109.1 . . ?
C19A C15A H15A 109.1 . . ?
C14A C15A H15A 109.1 . . ?
O14A C16A O15A 106.3(6) . . ?
O14A C16A C17A 107.9(7) . . ?
O15A C16A C17A 108.7(6) . . ?
O14A C16A C18A 110.5(7) . . ?
O15A C16A C18A 109.5(6) . . ?
C17A C16A C18A 113.7(8) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O19A C19A C20A 108.3(6) . . ?
O19A C19A C26A 106.3(6) . . ?
C20A C19A C26A 111.4(6) . . ?
O19A C19A C15A 106.9(6) . . ?
C20A C19A C15A 110.4(6) . . ?
C26A C19A C15A 113.1(6) . . ?
C25A C20A C21A 118.6(8) . . ?
C25A C20A C19A 123.1(7) . . ?
C21A C20A C19A 118.1(7) . . ?
C22A C21A C20A 120.3(8) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C23A C22A C21A 119.7(8) . . ?
C23A C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
C22A C23A C24A 121.0(8) . . ?
C22A C23A H23A 119.5 . . ?
C24A C23A H23A 119.5 . . ?
C25A C24A C23A 118.6(8) . . ?
C25A C24A H24A 120.7 . . ?
C23A C24A H24A 120.7 . . ?
C24A C25A C20A 121.8(8) . . ?
C24A C25A H25A 119.1 . . ?
C20A C25A H25A 119.1 . . ?
C31A C26A C27A 119.4(7) . . ?
C31A C26A C19A 124.7(7) . . ?
C27A C26A C19A 115.9(7) . . ?
C28A C27A C26A 121.0(8) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C29A C28A C27A 118.4(8) . . ?
C29A C28A H28A 120.8 . . ?
C27A C28A H28A 120.8 . . ?
C30A C29A C28A 121.1(7) . . ?
C30A C29A H29A 119.4 . . ?
C28A C29A H29A 119.4 . . ?
C29A C30A C31A 119.6(8) . . ?
C29A C30A H30A 120.2 . . ?
C31A C30A H30A 120.2 . . ?
C26A C31A C30A 120.4(8) . . ?
C26A C31A H31A 119.8 . . ?
C30A C31A H31A 119.8 . . ?
C6B C1B C2B 121.1(9) . . ?
C6B C1B H1B 119.4 . . ?
C2B C1B H1B 119.4 . . ?
C3B C2B C1B 119.4(9) . . ?
C3B C2B H2B 120.3 . . ?
C1B C2B H2B 120.3 . . ?
C2B C3B C4B 118.7(8) . . ?
C2B C3B C13B 117.4(8) . . ?
C4B C3B C13B 123.9(7) . . ?
C5B C4B C3B 121.7(8) . . ?
C5B C4B H4B 119.2 . . ?
C3B C4B H4B 119.1 . . ?
C6B C5B C4B 119.7(8) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B H5B 120.1 . . ?
C5B C6B C1B 119.3(8) . . ?
C5B C6B H6B 120.4 . . ?
C1B C6B H6B 120.3 . . ?
C8B C7B C12B 120.4(9) . . ?
C8B C7B H7B 119.8 . . ?
C12B C7B H7B 119.8 . . ?
C7B C8B C9B 121.5(8) . . ?
C7B C8B H8B 119.2 . . ?
C9B C8B H8B 119.2 . . ?
C10B C9B C8B 117.8(9) . . ?
C10B C9B C13B 120.8(8) . . ?
C8B C9B C13B 121.4(7) . . ?
C9B C10B C11B 120.1(9) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.5(8) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C11B C12B C7B 119.4(10) . . ?
C11B C12B H12B 120.3 . . ?
C7B C12B H12B 120.3 . . ?
O13B C13B C9B 109.2(6) . . ?
O13B C13B C3B 105.2(7) . . ?
C9B C13B C3B 110.6(7) . . ?
O13B C13B C14B 107.2(6) . . ?
C9B C13B C14B 112.3(7) . . ?
C3B C13B C14B 111.9(6) . . ?
O14B C14B C15B 103.3(6) . . ?
O14B C14B C13B 109.0(7) . . ?
C15B C14B C13B 114.3(6) . . ?
O14B C14B H14B 110.0 . . ?
C15B C14B H14B 110.0 . . ?
C13B C14B H14B 110.0 . . ?
O15B C15B C19B 108.3(7) . . ?
O15B C15B C14B 104.5(6) . . ?
C19B C15B C14B 115.4(8) . . ?
O15B C15B H15B 109.5 . . ?
C19B C15B H15B 109.5 . . ?
C14B C15B H15B 109.5 . . ?
O15B C16B O14B 106.6(7) . . ?
O15B C16B C17B 109.3(7) . . ?
O14B C16B C17B 110.4(7) . . ?
O15B C16B C18B 107.3(7) . . ?
O14B C16B C18B 107.9(7) . . ?
C17B C16B C18B 114.9(9) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O19B C19B C20B 110.8(10) . . ?
O19B C19B C15B 103.5(7) . . ?
C20B C19B C15B 113.8(8) . . ?
O19B C19B C26B 107.8(8) . . ?
C20B C19B C26B 108.5(7) . . ?
C15B C19B C26B 112.2(10) . . ?
C21B C20B C25B 116.4(11) . . ?
C21B C20B C19B 122.2(10) . . ?
C25B C20B C19B 121.3(11) . . ?
C22B C21B C20B 122.6(13) . . ?
C22B C21B H21B 118.7 . . ?
C20B C21B H21B 118.7 . . ?
C21B C22B C23B 119.9(14) . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B H22B 120.1 . . ?
C24B C23B C22B 118.5(13) . . ?
C24B C23B H23B 120.8 . . ?
C22B C23B H23B 120.7 . . ?
C23B C24B C25B 121.8(15) . . ?
C23B C24B H24B 119.1 . . ?
C25B C24B H24B 119.1 . . ?
C24B C25B C20B 120.7(15) . . ?
C24B C25B H25B 119.6 . . ?
C20B C25B H25B 119.6 . . ?
C27B C26B C31B 115.7(11) . . ?
C27B C26B C19B 121.7(13) . . ?
C31B C26B C19B 122.5(10) . . ?
C26B C27B C28B 123.6(16) . . ?
C26B C27B H27B 118.2 . . ?
C28B C27B H27B 118.2 . . ?
C29B C28B C27B 119.4(14) . . ?
C29B C28B H28B 120.3 . . ?
C27B C28B H28B 120.3 . . ?
C30B C29B C28B 117.5(11) . . ?
C30B C29B H29B 121.3 . . ?
C28B C29B H29B 121.3 . . ?
C29B C30B C31B 122.6(16) . . ?
C29B C30B H30B 118.7 . . ?
C31B C30B H30B 118.7 . . ?
C30B C31B C26B 120.9(13) . . ?
C30B C31B H31B 119.6 . . ?
C26B C31B H31B 119.5 . . ?
O1W C1W C6W 117(4) . . ?
O1W C1W C2W 123(3) . . ?
C6W C1W C2W 116(2) . . ?
C3W C2W C7W 118(3) . . ?
C3W C2W C1W 111(3) . . ?
C7W C2W C1W 113(2) . . ?
C3W C2W H2W 104.4 . . ?
C7W C2W H2W 104.4 . . ?
C1W C2W H2W 104.4 . . ?
C2W C3W C4W 109(3) . . ?
C2W C3W H3W1 110.0 . . ?
C4W C3W H3W1 109.9 . . ?
C2W C3W H3W2 110.0 . . ?
C4W C3W H3W2 110.0 . . ?
H3W1 C3W H3W2 108.3 . . ?
C3W C4W C5W 99(3) . . ?
C3W C4W H4W1 112.1 . . ?
C5W C4W H4W1 112.1 . . ?
C3W C4W H4W2 112.0 . . ?
C5W C4W H4W2 112.1 . . ?
H4W1 C4W H4W2 109.7 . . ?
C6W C5W C4W 102(3) . . ?
C6W C5W H5W1 111.4 . . ?
C4W C5W H5W1 111.4 . . ?
C6W C5W H5W2 111.4 . . ?
C4W C5W H5W2 111.4 . . ?
H5W1 C5W H5W2 109.3 . . ?
C1W C6W C5W 114(2) . . ?
C1W C6W H6W1 108.7 . . ?
C5W C6W H6W1 108.7 . . ?
C1W C6W H6W2 108.7 . . ?
C5W C6W H6W2 108.6 . . ?
H6W1 C6W H6W2 107.6 . . ?
C2W C7W H7W1 109.5 . . ?
C2W C7W H7W2 109.5 . . ?
H7W1 C7W H7W2 109.4 . . ?
C2W C7W H7W3 109.5 . . ?
H7W1 C7W H7W3 109.4 . . ?
H7W2 C7W H7W3 109.4 . . ?
O1X C1X C6X 127(2) . . ?
O1X C1X C2X 116.0(18) . . ?
C6X C1X C2X 117.4(15) . . ?
C7X C2X C1X 116.6(16) . . ?
C7X C2X C3X 113.9(16) . . ?
C1X C2X C3X 104.8(13) . . ?
C7X C2X H2X 107.0 . . ?
C1X C2X H2X 107.0 . . ?
C3X C2X H2X 107.0 . . ?
C4X C3X C2X 113.8(14) . . ?
C4X C3X H3X1 108.8 . . ?
C2X C3X H3X1 108.8 . . ?
C4X C3X H3X2 108.8 . . ?
C2X C3X H3X2 108.8 . . ?
H3X1 C3X H3X2 107.7 . . ?
C3X C4X C5X 106.2(13) . . ?
C3X C4X H4X1 110.5 . . ?
C5X C4X H4X1 110.4 . . ?
C3X C4X H4X2 110.5 . . ?
C5X C4X H4X2 110.6 . . ?
H4X1 C4X H4X2 108.7 . . ?
C6X C5X C4X 110.0(15) . . ?
C6X C5X H5X1 109.6 . . ?
C4X C5X H5X1 109.5 . . ?
C6X C5X H5X2 109.8 . . ?
C4X C5X H5X2 109.8 . . ?
H5X1 C5X H5X2 108.2 . . ?
C1X C6X C5X 109.9(16) . . ?
C1X C6X H6X1 109.6 . . ?
C5X C6X H6X1 109.8 . . ?
C1X C6X H6X2 109.7 . . ?
C5X C6X H6X2 109.6 . . ?
H6X1 C6X H6X2 108.2 . . ?
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 C2Y 117(4) . . ?
O1Y C1Y C6Y 128(5) . . ?
C2Y C1Y C6Y 115(3) . . ?
C7Y C2Y C1Y 112(3) . . ?
C7Y C2Y C3Y 108(3) . . ?
C1Y C2Y C3Y 123(3) . . ?
C7Y C2Y H2Y 104.1 . . ?
C1Y C2Y H2Y 104.1 . . ?
C3Y C2Y H2Y 104.1 . . ?
C2Y C3Y C4Y 102(3) . . ?
C2Y C3Y H3Y1 111.5 . . ?
C4Y C3Y H3Y1 111.4 . . ?
C2Y C3Y H3Y2 111.5 . . ?
C4Y C3Y H3Y2 111.4 . . ?
H3Y1 C3Y H3Y2 109.3 . . ?
C5Y C4Y C3Y 118(3) . . ?
C5Y C4Y H4Y1 107.8 . . ?
C3Y C4Y H4Y1 107.8 . . ?
C5Y C4Y H4Y2 107.8 . . ?
C3Y C4Y H4Y2 107.8 . . ?
H4Y1 C4Y H4Y2 107.1 . . ?
C4Y C5Y C6Y 109(3) . . ?
C4Y C5Y H5Y1 109.9 . . ?
C6Y C5Y H5Y1 109.9 . . ?
C4Y C5Y H5Y2 109.9 . . ?
C6Y C5Y H5Y2 109.9 . . ?
H5Y1 C5Y H5Y2 108.3 . . ?
C1Y C6Y C5Y 109(4) . . ?
C1Y C6Y H6Y1 110.0 . . ?
C5Y C6Y H6Y1 110.0 . . ?
C1Y C6Y H6Y2 109.9 . . ?
C5Y C6Y H6Y2 109.9 . . ?
H6Y1 C6Y H6Y2 108.3 . . ?
C2Y C7Y H7Y1 110.5 . . ?
C2Y C7Y H7Y2 110.4 . . ?
H7Y1 C7Y H7Y2 108.5 . . ?
C2Y C7Y H7Y3 110.4 . . ?
H7Y1 C7Y H7Y3 108.5 . . ?
H7Y2 C7Y H7Y3 108.5 . . ?
O1Z C1Z C6Z 122(3) . . ?
O1Z C1Z C2Z 121(3) . . ?
C6Z C1Z C2Z 115.4(16) . . ?
C7Z C2Z C1Z 113.4(16) . . ?
C7Z C2Z C3Z 110.4(19) . . ?
C1Z C2Z C3Z 106.1(16) . . ?
C7Z C2Z H2Z 109.0 . . ?
C1Z C2Z H2Z 108.9 . . ?
C3Z C2Z H2Z 108.9 . . ?
C4Z C3Z C2Z 104(2) . . ?
C4Z C3Z H3Z1 111.0 . . ?
C2Z C3Z H3Z1 111.0 . . ?
C4Z C3Z H3Z2 111.0 . . ?
C2Z C3Z H3Z2 111.1 . . ?
H3Z1 C3Z H3Z2 109.0 . . ?
C3Z C4Z C5Z 110(3) . . ?
C3Z C4Z H4Z1 109.7 . . ?
C5Z C4Z H4Z1 109.7 . . ?
C3Z C4Z H4Z2 109.7 . . ?
C5Z C4Z H4Z2 109.7 . . ?
H4Z1 C4Z H4Z2 108.2 . . ?
C6Z C5Z C4Z 103(2) . . ?
C6Z C5Z H5Z1 111.1 . . ?
C4Z C5Z H5Z1 111.1 . . ?
C6Z C5Z H5Z2 111.1 . . ?
C4Z C5Z H5Z2 111.1 . . ?
H5Z1 C5Z H5Z2 109.1 . . ?
C1Z C6Z C5Z 109.4(16) . . ?
C1Z C6Z H6Z1 109.8 . . ?
C5Z C6Z H6Z1 109.8 . . ?
C1Z C6Z H6Z2 109.8 . . ?
C5Z C6Z H6Z2 109.8 . . ?
H6Z1 C6Z H6Z2 108.2 . . ?
C2Z C7Z H7Z1 109.5 . . ?
C2Z C7Z H7Z2 109.4 . . ?
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 1.441(10) . ?
O13A H13A 0.970(3) . ?
O14A C16A 1.399(9) . ?
O14A C14A 1.414(9) . ?
O15A C15A 1.413(9) . ?
O15A C16A 1.446(9) . ?
O19A C19A 1.456(9) . ?
O19A H19A 0.8400 . ?
O13B C13B 1.446(10) . ?
O13B H13B 0.8400 . ?
O14B C14B 1.423(10) . ?
O14B C16B 1.430(10) . ?
O15B C15B 1.403(11) . ?
O15B C16B 1.427(11) . ?
O19B C19B 1.450(12) . ?
O19B H19B 0.970(3) . ?
O1W C1W 1.17(6) . ?
O1X C1X 1.27(3) . ?
O1Y C1Y 1.26(6) . ?
O1Z C1Z 1.41(5) . ?
C1A C6A 1.354(14) . ?
C1A C2A 1.382(12) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.390(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.388(11) . ?
C3A C13A 1.557(10) . ?
C4A C5A 1.392(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(12) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C12A 1.30(2) . ?
C7A C8A 1.391(12) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.384(16) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.367(14) . ?
C9A C13A 1.527(13) . ?
C10A C11A 1.46(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.34(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.547(11) . ?
C14A C15A 1.542(10) . ?
C14A H14A 1.0000 . ?
C15A C19A 1.541(11) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.507(12) . ?
C16A C18A 1.525(12) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.523(11) . ?
C19A C26A 1.532(10) . ?
C20A C25A 1.385(11) . ?
C20A C21A 1.404(11) . ?
C21A C22A 1.395(12) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.361(14) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.414(14) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.370(13) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C31A 1.369(11) . ?
C26A C27A 1.403(11) . ?
C27A C28A 1.396(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.388(13) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.384(13) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.404(11) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C1B C6B 1.388(15) . ?
C1B C2B 1.404(12) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.372(12) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.397(12) . ?
C3B C13B 1.527(10) . ?
C4B C5B 1.383(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.368(14) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.367(13) . ?
C7B C12B 1.401(13) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.419(12) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.370(11) . ?
C9B C13B 1.505(13) . ?
C10B C11B 1.446(16) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.348(17) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.574(11) . ?
C14B C15B 1.573(11) . ?
C14B H14B 1.0000 . ?
C15B C19B 1.525(13) . ?
C15B H15B 1.0000 . ?
C16B C17B 1.502(14) . ?
C16B C18B 1.513(13) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.505(15) . ?
C19B C26B 1.530(13) . ?
C20B C21B 1.393(16) . ?
C20B C25B 1.415(17) . ?
C21B C22B 1.357(16) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.41(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.36(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.37(2) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.359(17) . ?
C26B C31B 1.39(2) . ?
C27B C28B 1.389(18) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.38(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.35(2) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.381(15) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C1W C6W 1.46(4) . ?
C1W C2W 1.54(3) . ?
C2W C3W 1.44(4) . ?
C2W C7W 1.51(4) . ?
C2W H2W 1.0000 . ?
C3W C4W 1.69(6) . ?
C3W H3W1 0.9900 . ?
C3W H3W2 0.9900 . ?
C4W C5W 1.69(6) . ?
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 0.9804 . ?
C7W H7W2 0.9804 . ?
C7W H7W3 0.9804 . ?
C1X C6X 1.45(3) . ?
C1X C2X 1.54(2) . ?
C2X C7X 1.46(3) . ?
C2X C3X 1.57(2) . ?
C2X H2X 1.0000 . ?
C3X C4X 1.53(2) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X C5X 1.55(3) . ?
C4X H4X1 0.9900 . ?
C4X H4X2 0.9900 . ?
C5X C6X 1.50(2) . ?
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 C2Y 1.52(5) . ?
C1Y C6Y 1.56(6) . ?
C2Y C7Y 1.39(5) . ?
C2Y C3Y 1.62(5) . ?
C2Y H2Y 1.0000 . ?
C3Y C4Y 1.70(6) . ?
C3Y H3Y1 0.9900 . ?
C3Y H3Y2 0.9900 . ?
C4Y C5Y 1.52(5) . ?
C4Y H4Y1 0.9900 . ?
C4Y H4Y2 0.9900 . ?
C5Y C6Y 1.59(5) . ?
C5Y H5Y1 0.9900 . ?
C5Y H5Y2 0.9900 . ?
C6Y H6Y1 0.9900 . ?
C6Y H6Y2 0.9900 . ?
C7Y H7Y1 0.9887 . ?
C7Y H7Y2 0.9886 . ?
C7Y H7Y3 0.9886 . ?
C1Z C6Z 1.51(3) . ?
C1Z C2Z 1.52(2) . ?
C2Z C7Z 1.42(3) . ?
C2Z C3Z 1.61(3) . ?
C2Z H2Z 1.0000 . ?
C3Z C4Z 1.48(4) . ?
C3Z H3Z1 0.9900 . ?
C3Z H3Z2 0.9900 . ?
C4Z C5Z 1.60(4) . ?
C4Z H4Z1 0.9900 . ?
C4Z H4Z2 0.9900 . ?
C5Z C6Z 1.53(3) . ?
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
O19A H19A O1X^a 0.84 2.15 2.87(2) 142.9 . yes
O19A H19A O1Y^b 0.84 2.11 2.87(5) 150.8 . yes
O19B H19B O1Z^a 0.970(3) 1.59(5) 2.56(5) 171(7) . yes
O19B H19B O1W^b 0.970(3) 1.79(4) 2.74(4) 169(8) . yes
O13A H13A O19A 0.970(3) 1.79(3) 2.723(8) 160(7) . yes
O13B H13B O19B 0.84 1.79 2.631(10) 175.6 . 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 -1.0(15) . . . . ?
C1A C2A C3A C4A 1.4(13) . . . . ?
C1A C2A C3A C13A 175.9(8) . . . . ?
C2A C3A C4A C5A -1.6(12) . . . . ?
C13A C3A C4A C5A -175.8(7) . . . . ?
C3A C4A C5A C6A 1.3(12) . . . . ?
C2A C1A C6A C5A 0.7(14) . . . . ?
C4A C5A C6A C1A -0.9(13) . . . . ?
C12A C7A C8A C9A 1.6(15) . . . . ?
C7A C8A C9A C10A -0.3(13) . . . . ?
C7A C8A C9A C13A 178.5(8) . . . . ?
C8A C9A C10A C11A -0.7(14) . . . . ?
C13A C9A C10A C11A -179.5(8) . . . . ?
C9A C10A C11A C12A 0.7(16) . . . . ?
C8A C7A C12A C11A -1.7(18) . . . . ?
C10A C11A C12A C7A 0.5(17) . . . . ?
C10A C9A C13A O13A -17.0(11) . . . . ?
C8A C9A C13A O13A 164.3(8) . . . . ?
C10A C9A C13A C14A 104.6(9) . . . . ?
C8A C9A C13A C14A -74.1(9) . . . . ?
C10A C9A C13A C3A -131.2(8) . . . . ?
C8A C9A C13A C3A 50.1(10) . . . . ?
C4A C3A C13A O13A 98.0(9) . . . . ?
C2A C3A C13A O13A -76.2(9) . . . . ?
C4A C3A C13A C9A -142.6(8) . . . . ?
C2A C3A C13A C9A 43.2(10) . . . . ?
C4A C3A C13A C14A -18.7(10) . . . . ?
C2A C3A C13A C14A 167.1(7) . . . . ?
C16A O14A C14A C15A -27.5(7) . . . . ?
C16A O14A C14A C13A -153.1(6) . . . . ?
O13A C13A C14A O14A -172.5(6) . . . . ?
C9A C13A C14A O14A 64.3(8) . . . . ?
C3A C13A C14A O14A -59.5(8) . . . . ?
O13A C13A C14A C15A 71.2(9) . . . . ?
C9A C13A C14A C15A -52.0(9) . . . . ?
C3A C13A C14A C15A -175.8(6) . . . . ?
C16A O15A C15A C19A -136.2(6) . . . . ?
C16A O15A C15A C14A -12.1(8) . . . . ?
O14A C14A C15A O15A 23.7(7) . . . . ?
C13A C14A C15A O15A 142.1(6) . . . . ?
O14A C14A C15A C19A 144.1(6) . . . . ?
C13A C14A C15A C19A -97.5(8) . . . . ?
C14A O14A C16A O15A 20.5(8) . . . . ?
C14A O14A C16A C17A 136.9(7) . . . . ?
C14A O14A C16A C18A -98.2(8) . . . . ?
C15A O15A C16A O14A -4.1(8) . . . . ?
C15A O15A C16A C17A -119.9(7) . . . . ?
C15A O15A C16A C18A 115.3(7) . . . . ?
O15A C15A C19A O19A 178.3(6) . . . . ?
C14A C15A C19A O19A 61.4(8) . . . . ?
O15A C15A C19A C20A 60.7(8) . . . . ?
C14A C15A C19A C20A -56.3(8) . . . . ?
O15A C15A C19A C26A -65.0(8) . . . . ?
C14A C15A C19A C26A 178.1(7) . . . . ?
O19A C19A C20A C25A -21.7(10) . . . . ?
C26A C19A C20A C25A -138.4(8) . . . . ?
C15A C19A C20A C25A 95.0(9) . . . . ?
O19A C19A C20A C21A 163.1(6) . . . . ?
C26A C19A C20A C21A 46.5(9) . . . . ?
C15A C19A C20A C21A -80.1(8) . . . . ?
C25A C20A C21A C22A -3.5(12) . . . . ?
C19A C20A C21A C22A 171.8(8) . . . . ?
C20A C21A C22A C23A 2.4(14) . . . . ?
C21A C22A C23A C24A -0.3(15) . . . . ?
C22A C23A C24A C25A -0.7(15) . . . . ?
C23A C24A C25A C20A -0.5(14) . . . . ?
C21A C20A C25A C24A 2.6(13) . . . . ?
C19A C20A C25A C24A -172.5(8) . . . . ?
O19A C19A C26A C31A 116.9(8) . . . . ?
C20A C19A C26A C31A -125.2(8) . . . . ?
C15A C19A C26A C31A -0.1(11) . . . . ?
O19A C19A C26A C27A -62.2(8) . . . . ?
C20A C19A C26A C27A 55.6(9) . . . . ?
C15A C19A C26A C27A -179.3(7) . . . . ?
C31A C26A C27A C28A -2.3(12) . . . . ?
C19A C26A C27A C28A 176.8(8) . . . . ?
C26A C27A C28A C29A 1.9(13) . . . . ?
C27A C28A C29A C30A -0.7(14) . . . . ?
C28A C29A C30A C31A -0.1(15) . . . . ?
C27A C26A C31A C30A 1.5(13) . . . . ?
C19A C26A C31A C30A -177.5(8) . . . . ?
C29A C30A C31A C26A -0.4(14) . . . . ?
C6B C1B C2B C3B 0.9(14) . . . . ?
C1B C2B C3B C4B -1.8(14) . . . . ?
C1B C2B C3B C13B 179.2(8) . . . . ?
C2B C3B C4B C5B 2.0(15) . . . . ?
C13B C3B C4B C5B -179.0(9) . . . . ?
C3B C4B C5B C6B -1.2(15) . . . . ?
C4B C5B C6B C1B 0.2(14) . . . . ?
C2B C1B C6B C5B -0.1(14) . . . . ?
C12B C7B C8B C9B 1.3(14) . . . . ?
C7B C8B C9B C10B -1.5(13) . . . . ?
C7B C8B C9B C13B 178.4(8) . . . . ?
C8B C9B C10B C11B 3.4(13) . . . . ?
C13B C9B C10B C11B -176.5(8) . . . . ?
C9B C10B C11B C12B -5.3(15) . . . . ?
C10B C11B C12B C7B 5.0(16) . . . . ?
C8B C7B C12B C11B -3.0(15) . . . . ?
C10B C9B C13B O13B -24.1(10) . . . . ?
C8B C9B C13B O13B 156.1(7) . . . . ?
C10B C9B C13B C3B -139.4(8) . . . . ?
C8B C9B C13B C3B 40.7(10) . . . . ?
C10B C9B C13B C14B 94.7(9) . . . . ?
C8B C9B C13B C14B -85.1(9) . . . . ?
C2B C3B C13B O13B -47.5(10) . . . . ?
C4B C3B C13B O13B 133.5(9) . . . . ?
C2B C3B C13B C9B 70.3(10) . . . . ?
C4B C3B C13B C9B -108.6(10) . . . . ?
C2B C3B C13B C14B -163.6(8) . . . . ?
C4B C3B C13B C14B 17.4(12) . . . . ?
C16B O14B C14B C15B -5.9(8) . . . . ?
C16B O14B C14B C13B -127.9(7) . . . . ?
O13B C13B C14B O14B 175.7(6) . . . . ?
C9B C13B C14B O14B 55.8(8) . . . . ?
C3B C13B C14B O14B -69.4(9) . . . . ?
O13B C13B C14B C15B 60.7(9) . . . . ?
C9B C13B C14B C15B -59.3(9) . . . . ?
C3B C13B C14B C15B 175.6(7) . . . . ?
C16B O15B C15B C19B -146.6(7) . . . . ?
C16B O15B C15B C14B -23.1(9) . . . . ?
O14B C14B C15B O15B 17.5(8) . . . . ?
C13B C14B C15B O15B 135.9(7) . . . . ?
O14B C14B C15B C19B 136.4(7) . . . . ?
C13B C14B C15B C19B -105.3(8) . . . . ?
C15B O15B C16B O14B 20.0(9) . . . . ?
C15B O15B C16B C17B -99.3(8) . . . . ?
C15B O15B C16B C18B 135.4(8) . . . . ?
C14B O14B C16B O15B -7.7(9) . . . . ?
C14B O14B C16B C17B 111.0(8) . . . . ?
C14B O14B C16B C18B -122.7(8) . . . . ?
O15B C15B C19B O19B 175.9(7) . . . . ?
C14B C15B C19B O19B 59.2(10) . . . . ?
O15B C15B C19B C20B 55.5(10) . . . . ?
C14B C15B C19B C20B -61.2(10) . . . . ?
O15B C15B C19B C26B -68.3(9) . . . . ?
C14B C15B C19B C26B 175.0(7) . . . . ?
O19B C19B C20B C21B 173.8(8) . . . . ?
C15B C19B C20B C21B -70.0(11) . . . . ?
C26B C19B C20B C21B 55.7(13) . . . . ?
O19B C19B C20B C25B -4.7(12) . . . . ?
C15B C19B C20B C25B 111.5(10) . . . . ?
C26B C19B C20B C25B -122.8(10) . . . . ?
C25B C20B C21B C22B 2.6(15) . . . . ?
C19B C20B C21B C22B -175.9(10) . . . . ?
C20B C21B C22B C23B -0.7(18) . . . . ?
C21B C22B C23B C24B -0.4(18) . . . . ?
C22B C23B C24B C25B -0.6(19) . . . . ?
C23B C24B C25B C20B 2.6(18) . . . . ?
C21B C20B C25B C24B -3.5(15) . . . . ?
C19B C20B C25B C24B 175.1(10) . . . . ?
O19B C19B C26B C27B -79.0(13) . . . . ?
C20B C19B C26B C27B 41.1(14) . . . . ?
C15B C19B C26B C27B 167.8(11) . . . . ?
O19B C19B C26B C31B 98.8(12) . . . . ?
C20B C19B C26B C31B -141.1(11) . . . . ?
C15B C19B C26B C31B -14.4(13) . . . . ?
C31B C26B C27B C28B -5(2) . . . . ?
C19B C26B C27B C28B 173.4(13) . . . . ?
C26B C27B C28B C29B 7(2) . . . . ?
C27B C28B C29B C30B -5(2) . . . . ?
C28B C29B C30B C31B 1(2) . . . . ?
C29B C30B C31B C26B 1.3(19) . . . . ?
C27B C26B C31B C30B 0.3(17) . . . . ?
C19B C26B C31B C30B -177.6(11) . . . . ?
O1W C1W C2W C3W 108(4) . . . . ?
C6W C1W C2W C3W -47(4) . . . . ?
O1W C1W C2W C7W -27(5) . . . . ?
C6W C1W C2W C7W 178(3) . . . . ?
C7W C2W C3W C4W -167(4) . . . . ?
C1W C2W C3W C4W 60(4) . . . . ?
C2W C3W C4W C5W -73(4) . . . . ?
C3W C4W C5W C6W 69(3) . . . . ?
O1W C1W C6W C5W -108(4) . . . . ?
C2W C1W C6W C5W 49(4) . . . . ?
C4W C5W C6W C1W -62(3) . . . . ?
O1X C1X C2X C7X 2(3) . . . . ?
C6X C1X C2X C7X -179.6(19) . . . . ?
O1X C1X C2X C3X 129(2) . . . . ?
C6X C1X C2X C3X -52.6(19) . . . . ?
C7X C2X C3X C4X -177.5(18) . . . . ?
C1X C2X C3X C4X 53.9(18) . . . . ?
C2X C3X C4X C5X -60.4(18) . . . . ?
C3X C4X C5X C6X 61.1(18) . . . . ?
O1X C1X C6X C5X -124(3) . . . . ?
C2X C1X C6X C5X 58(2) . . . . ?
C4X C5X C6X C1X -60(2) . . . . ?
O1Y C1Y C2Y C7Y -5(6) . . . . ?
C6Y C1Y C2Y C7Y 175(4) . . . . ?
O1Y C1Y C2Y C3Y -136(5) . . . . ?
C6Y C1Y C2Y C3Y 45(5) . . . . ?
C7Y C2Y C3Y C4Y -169(4) . . . . ?
C1Y C2Y C3Y C4Y -37(5) . . . . ?
C2Y C3Y C4Y C5Y 47(4) . . . . ?
C3Y C4Y C5Y C6Y -62(4) . . . . ?
O1Y C1Y C6Y C5Y 129(5) . . . . ?
C2Y C1Y C6Y C5Y -51(5) . . . . ?
C4Y C5Y C6Y C1Y 60(5) . . . . ?
O1Z C1Z C2Z C7Z 9(4) . . . . ?
C6Z C1Z C2Z C7Z 179(2) . . . . ?
O1Z C1Z C2Z C3Z -112(3) . . . . ?
C6Z C1Z C2Z C3Z 57(2) . . . . ?
C7Z C2Z C3Z C4Z 175(2) . . . . ?
C1Z C2Z C3Z C4Z -62(3) . . . . ?
C2Z C3Z C4Z C5Z 72(3) . . . . ?
C3Z C4Z C5Z C6Z -71(3) . . . . ?
O1Z C1Z C6Z C5Z 111(3) . . . . ?
C2Z C1Z C6Z C5Z -59(2) . . . . ?
C4Z C5Z C6Z C1Z 58(3) . . . . ?
