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#$Date: 2025-05-17 04:08:26 +0300 (Sat, 17 May 2025) $
#$Revision: 299718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250415.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_7250415
loop_
_publ_author_name
'Gee, Anthony P.'
'Gianga, Tiberiu-M.'
'Kociok-Köhn, Gabriele'
'Pantoş, G. Dan'
'Lewis, Simon E.'
_publ_section_title
;
 Synthesis and resolution of a 1,1′-biazulene analogue of BINOL
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              14881
_journal_page_last               14892
_journal_paper_doi               10.1039/D5RA02520F
_journal_volume                  15
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C52 H66 O12'
_chemical_formula_sum            'C52 H66 O12'
_chemical_formula_weight         883.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-03 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4714(15)
_cell_length_b                   17.3833(7)
_cell_length_c                   22.554(2)
_cell_measurement_reflns_used    3266
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.2530
_cell_measurement_theta_min      3.1950
_cell_volume                     4889.6(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 38.43 (release 21-03-2016))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2019/3 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36824
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.497
_diffrn_reflns_theta_min         3.210
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       needle
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 1122 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9561
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0651
_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)+(0.0583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                3927
_reflns_number_total             9561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02520f2.cif
_cod_data_source_block           s16sel11
_cod_database_code               7250415
_shelx_shelxl_version_number     2019/3
_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   0.821
_shelx_estimated_absorpt_t_max   0.986
_oxdiff_exptl_absorpt_empirical_full_min 0.715
_oxdiff_exptl_absorpt_empirical_full_max 1.470
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
O1 O -0.1425(4) 0.5107(3) 0.1391(2) 0.0650(14) Uani 1 1 d . . . . .
O2 O -0.0868(6) 0.5942(3) 0.2084(2) 0.089(2) Uani 1 1 d . . . . .
O3 O -0.1285(4) 0.4721(3) 0.2290(2) 0.0593(13) Uani 1 1 d . . . . .
O4 O -0.3040(6) 0.5485(5) 0.3873(4) 0.145(4) Uani 1 1 d . . . . .
O6 O 0.1842(4) 0.4061(3) 0.3621(2) 0.0681(15) Uani 1 1 d . . . . .
O7 O -0.0107(4) 0.3136(2) 0.2795(2) 0.0586(14) Uani 1 1 d . . . . .
O8 O 0.3957(4) 0.4722(4) 0.1311(2) 0.0813(18) Uani 1 1 d . . . . .
O9 O 0.3374(5) 0.5787(4) 0.1767(3) 0.103(2) Uani 1 1 d . . . . .
O10 O 0.1677(4) 0.5753(2) 0.25189(19) 0.0513(12) Uani 1 1 d . . . . .
O11 O 0.2791(5) 0.5568(3) 0.3299(2) 0.0754(17) Uani 1 1 d . . . . .
O12 O 0.2001(4) 0.6706(3) 0.3090(2) 0.0640(14) Uani 1 1 d . . . . .
C1 C -0.3549(7) 0.6993(5) 0.0268(4) 0.087(3) Uani 1 1 d . . . . .
H1A H -0.353800 0.736478 -0.005892 0.130 Uiso 1 1 calc R U . . .
H1B H -0.378014 0.725076 0.063232 0.130 Uiso 1 1 calc R U . . .
H1C H -0.404979 0.657608 0.017315 0.130 Uiso 1 1 calc R U . . .
C2 C -0.2433(7) 0.6663(5) 0.0355(3) 0.068(2) Uani 1 1 d . . . . .
H2 H -0.195020 0.708812 0.048954 0.082 Uiso 1 1 calc R U . . .
C3 C -0.1977(7) 0.6330(5) -0.0209(3) 0.073(2) Uani 1 1 d . . . . .
H3A H -0.247546 0.593490 -0.036491 0.087 Uiso 1 1 calc R U . . .
H3B H -0.191456 0.674164 -0.051004 0.087 Uiso 1 1 calc R U . . .
C4 C -0.0892(8) 0.5971(5) -0.0111(4) 0.081(3) Uani 1 1 d . . . . .
H4A H -0.037614 0.637735 0.000394 0.098 Uiso 1 1 calc R U . . .
H4B H -0.063971 0.574016 -0.048696 0.098 Uiso 1 1 calc R U . . .
C5 C -0.0911(6) 0.5344(5) 0.0376(3) 0.067(2) Uani 1 1 d . . . . .
H5 H -0.144563 0.494814 0.024944 0.081 Uiso 1 1 calc R U . . .
C6 C 0.0161(7) 0.4929(5) 0.0462(4) 0.083(3) Uani 1 1 d . . . . .
H6 H 0.005833 0.454767 0.078969 0.100 Uiso 1 1 calc R U . . .
C7 C 0.0515(8) 0.4474(6) -0.0092(5) 0.107(4) Uani 1 1 d . . . . .
H7A H 0.108912 0.411535 0.001621 0.161 Uiso 1 1 calc R U . . .
H7B H 0.077782 0.483245 -0.039412 0.161 Uiso 1 1 calc R U . . .
H7C H -0.009668 0.418537 -0.024953 0.161 Uiso 1 1 calc R U . . .
C8 C 0.1068(8) 0.5471(6) 0.0653(4) 0.101(3) Uani 1 1 d . . . . .
H8A H 0.172438 0.517242 0.071817 0.152 Uiso 1 1 calc R U . . .
H8B H 0.086618 0.573320 0.102059 0.152 Uiso 1 1 calc R U . . .
H8C H 0.119368 0.585269 0.034075 0.152 Uiso 1 1 calc R U . . .
C9 C -0.1340(6) 0.5715(4) 0.0930(3) 0.061(2) Uani 1 1 d . . . . .
H9 H -0.084012 0.612840 0.106606 0.074 Uiso 1 1 calc R U . . .
C10 C -0.2462(6) 0.6047(4) 0.0841(3) 0.064(2) Uani 1 1 d . . . . .
H10A H -0.272019 0.627603 0.121693 0.077 Uiso 1 1 calc R U . . .
H10B H -0.296389 0.563099 0.072654 0.077 Uiso 1 1 calc R U . . .
C11 C -0.1162(6) 0.5331(5) 0.1929(4) 0.065(2) Uani 1 1 d . . . . .
C12 C -0.0889(6) 0.4818(4) 0.2866(3) 0.0521(18) Uani 1 1 d . . . . .
C13 C -0.1467(6) 0.5044(4) 0.3382(4) 0.064(2) Uani 1 1 d . . . . .
C14 C -0.2543(8) 0.5331(6) 0.3441(4) 0.098(3) Uani 1 1 d D . . . .
O5 O -0.2950(12) 0.5441(11) 0.2865(6) 0.106(6) Uani 0.595(18) 1 d D U P A 1
C15 C -0.4047(14) 0.5753(11) 0.2941(12) 0.133(7) Uani 0.595(18) 1 d D U P A 1
H15A H -0.426773 0.603434 0.257935 0.159 Uiso 0.595(18) 1 calc R U P A 1
H15B H -0.406498 0.611434 0.327969 0.159 Uiso 0.595(18) 1 calc R U P A 1
C16 C -0.4814(16) 0.5078(13) 0.3054(13) 0.201(11) Uani 0.595(18) 1 d D U P A 1
H16A H -0.555626 0.526211 0.304114 0.301 Uiso 0.595(18) 1 calc R U P A 1
H16B H -0.466660 0.485643 0.344573 0.301 Uiso 0.595(18) 1 calc R U P A 1
H16C H -0.470900 0.468371 0.274917 0.301 Uiso 0.595(18) 1 calc R U P A 1
O5A O -0.3112(19) 0.5159(14) 0.2899(9) 0.099(7) Uani 0.405(18) 1 d D U P A 2
C15A C -0.4249(19) 0.5328(15) 0.2765(16) 0.121(9) Uani 0.405(18) 1 d D U P A 2
H15C H -0.469311 0.521818 0.311836 0.145 Uiso 0.405(18) 1 calc R U P A 2
H15D H -0.449626 0.499172 0.243830 0.145 Uiso 0.405(18) 1 calc R U P A 2
C16A C -0.439(3) 0.6165(16) 0.2587(18) 0.192(15) Uani 0.405(18) 1 d D U P A 2
H16D H -0.492583 0.620153 0.227025 0.288 Uiso 0.405(18) 1 calc R U P A 2
H16E H -0.370436 0.637007 0.244462 0.288 Uiso 0.405(18) 1 calc R U P A 2
H16F H -0.463033 0.646367 0.293052 0.288 Uiso 0.405(18) 1 calc R U P A 2
C17 C -0.0737(7) 0.5005(4) 0.3863(3) 0.061(2) Uani 1 1 d . . . . .
C18 C -0.0953(9) 0.5260(4) 0.4444(4) 0.085(3) Uani 1 1 d . . . . .
H18 H -0.164593 0.546350 0.452241 0.102 Uiso 1 1 calc R U . . .
C19 C -0.0209(10) 0.5235(5) 0.4919(3) 0.086(3) Uani 1 1 d . . . . .
H19 H -0.048431 0.542726 0.528223 0.103 Uiso 1 1 calc R U . . .
C20 C 0.0814(10) 0.4989(6) 0.4953(4) 0.101(3) Uani 1 1 d . . . . .
H20 H 0.116526 0.507983 0.531989 0.122 Uiso 1 1 calc R U . . .
C21 C 0.1404(9) 0.4631(5) 0.4535(3) 0.092(3) Uani 1 1 d . . . . .
H21 H 0.208750 0.445710 0.466459 0.111 Uiso 1 1 calc R U . . .
C22 C 0.1168(8) 0.4479(4) 0.3947(3) 0.067(2) Uani 1 1 d . . . . .
C23 C 0.2918(8) 0.3886(6) 0.3836(4) 0.105(4) Uani 1 1 d . . . . .
H23A H 0.288739 0.355349 0.419190 0.126 Uiso 1 1 calc R U . . .
H23B H 0.330999 0.436402 0.393648 0.126 Uiso 1 1 calc R U . . .
C24 C 0.3458(8) 0.3468(7) 0.3320(5) 0.134(5) Uani 1 1 d . . . . .
H24A H 0.421554 0.338028 0.341491 0.201 Uiso 1 1 calc R U . . .
H24B H 0.340360 0.378206 0.296104 0.201 Uiso 1 1 calc R U . . .
H24C H 0.310213 0.297246 0.325483 0.201 Uiso 1 1 calc R U . . .
C25 C 0.0270(6) 0.4722(4) 0.3617(3) 0.0557(18) Uani 1 1 d . . . . .
C26 C 0.0168(5) 0.4637(3) 0.3000(3) 0.0425(15) Uani 1 1 d . . . . .
C27 C 0.0975(5) 0.4452(3) 0.2560(2) 0.0416(15) Uani 1 1 d . . . . .
C28 C 0.1171(5) 0.3765(3) 0.2249(3) 0.0425(15) Uani 1 1 d . . . . .
C29 C 0.0623(6) 0.3075(4) 0.2352(3) 0.0470(16) Uani 1 1 d . . . . .
C30 C -0.0546(9) 0.2474(4) 0.3080(4) 0.096(4) Uani 1 1 d . . . . .
H30A H 0.000814 0.207202 0.312913 0.115 Uiso 1 1 calc R U . . .
H30B H -0.114532 0.225972 0.284393 0.115 Uiso 1 1 calc R U . . .
C31 C -0.0935(10) 0.2745(5) 0.3666(4) 0.133(5) Uani 1 1 d . . . . .
H31A H -0.121798 0.230752 0.389107 0.200 Uiso 1 1 calc R U . . .
H31B H -0.150351 0.312686 0.360866 0.200 Uiso 1 1 calc R U . . .
H31C H -0.033985 0.297877 0.388508 0.200 Uiso 1 1 calc R U . . .
C32 C 0.0747(7) 0.2371(4) 0.2062(3) 0.064(2) Uani 1 1 d . . . . .
H32 H 0.029769 0.196367 0.219259 0.077 Uiso 1 1 calc R U . . .
C33 C 0.1454(7) 0.2197(4) 0.1602(3) 0.070(2) Uani 1 1 d . . . . .
H33 H 0.138110 0.169136 0.144719 0.084 Uiso 1 1 calc R U . . .
C34 C 0.2234(7) 0.2628(5) 0.1336(4) 0.072(2) Uani 1 1 d . . . . .
H34 H 0.261750 0.238043 0.102684 0.086 Uiso 1 1 calc R U . . .
C35 C 0.2537(6) 0.3371(4) 0.1456(3) 0.060(2) Uani 1 1 d . . . . .
H35 H 0.313255 0.355974 0.123726 0.072 Uiso 1 1 calc R U . . .
C36 C 0.2084(5) 0.3880(4) 0.1857(3) 0.0475(16) Uani 1 1 d . . . . .
C37 C 0.2431(6) 0.4656(4) 0.1942(3) 0.0527(17) Uani 1 1 d . . . . .
C38 C 0.3328(6) 0.5031(5) 0.1644(3) 0.068(2) Uani 1 1 d . . . . .
C39 C 0.4218(10) 0.6224(7) 0.1460(6) 0.140(5) Uani 1 1 d D . . . .
H39A H 0.472028 0.587130 0.125610 0.168 Uiso 0.63(3) 1 calc R U P B 1
H39B H 0.462772 0.654101 0.174579 0.168 Uiso 0.63(3) 1 calc R U P B 1
H39C H 0.492710 0.606673 0.161541 0.168 Uiso 0.37(3) 1 calc R U P B 2
H39D H 0.419865 0.610114 0.103146 0.168 Uiso 0.37(3) 1 calc R U P B 2
C40 C 0.3650(16) 0.6729(14) 0.1017(12) 0.133(11) Uani 0.63(3) 1 d D U P B 1
H40A H 0.417859 0.703585 0.079945 0.199 Uiso 0.63(3) 1 calc R U P B 1
H40B H 0.315407 0.707212 0.122577 0.199 Uiso 0.63(3) 1 calc R U P B 1
H40C H 0.324842 0.640665 0.073825 0.199 Uiso 0.63(3) 1 calc R U P B 1
C40A C 0.409(3) 0.7051(13) 0.1539(18) 0.119(14) Uani 0.37(3) 1 d D U P B 2
H40D H 0.443096 0.732267 0.120900 0.178 Uiso 0.37(3) 1 calc R U P B 2
H40E H 0.442031 0.720866 0.191307 0.178 Uiso 0.37(3) 1 calc R U P B 2
H40F H 0.332140 0.717776 0.154747 0.178 Uiso 0.37(3) 1 calc R U P B 2
C41 C 0.1733(5) 0.4978(4) 0.2350(3) 0.0471(16) Uani 1 1 d . . . . .
C42 C 0.2230(6) 0.5975(4) 0.3001(3) 0.0557(18) Uani 1 1 d . . . . .
C43 C 0.2373(7) 0.7067(4) 0.3645(3) 0.067(2) Uani 1 1 d . . . . .
H43 H 0.303833 0.680670 0.379028 0.081 Uiso 1 1 calc R U . . .
C44 C 0.2601(7) 0.7893(5) 0.3504(4) 0.072(2) Uani 1 1 d . . . . .
H44 H 0.193294 0.812036 0.333252 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3511(8) 0.7991(7) 0.3038(5) 0.101(3) Uani 1 1 d . . . . .
H45 H 0.329570 0.764934 0.270159 0.121 Uiso 0.610(18) 1 calc R U P C 1
H45A H 0.365567 0.854841 0.311103 0.121 Uiso 0.390(18) 1 calc R U P C 2
C46 C 0.3621(18) 0.8709(12) 0.2787(11) 0.159(11) Uani 0.610(18) 1 d . U P C 1
H46A H 0.351004 0.910370 0.309078 0.239 Uiso 0.610(18) 1 calc R U P C 1
H46B H 0.308739 0.877212 0.247147 0.239 Uiso 0.610(18) 1 calc R U P C 1
H46C H 0.434222 0.876110 0.261962 0.239 Uiso 0.610(18) 1 calc R U P C 1
C46A C 0.3042(18) 0.8078(15) 0.2387(10) 0.081(9) Uani 0.390(18) 1 d . U P C 2
H46D H 0.283452 0.757103 0.223580 0.122 Uiso 0.390(18) 1 calc R U P C 2
H46E H 0.358915 0.830231 0.212777 0.122 Uiso 0.390(18) 1 calc R U P C 2
H46F H 0.241194 0.841492 0.239647 0.122 Uiso 0.390(18) 1 calc R U P C 2
C47 C 0.4588(9) 0.7694(8) 0.3226(6) 0.160(6) Uani 1 1 d . . . . .
H47A H 0.507882 0.770132 0.288691 0.240 Uiso 1 1 calc R U . . .
H47B H 0.451473 0.716573 0.337247 0.240 Uiso 1 1 calc R U . . .
H47C H 0.487506 0.802127 0.354263 0.240 Uiso 1 1 calc R U . . .
C48 C 0.2832(7) 0.8309(5) 0.4085(4) 0.084(3) Uani 1 1 d . . . . .
H48A H 0.349083 0.809333 0.426413 0.100 Uiso 1 1 calc R U . . .
H48B H 0.296358 0.886054 0.400145 0.100 Uiso 1 1 calc R U . . .
C49 C 0.1914(7) 0.8237(5) 0.4523(4) 0.082(3) Uani 1 1 d . . . . .
H49A H 0.126809 0.848668 0.435549 0.099 Uiso 1 1 calc R U . . .
H49B H 0.210497 0.851008 0.489353 0.099 Uiso 1 1 calc R U . . .
C50 C 0.1660(7) 0.7396(5) 0.4665(4) 0.072(2) Uani 1 1 d . . . . .
H50 H 0.229949 0.716612 0.486590 0.087 Uiso 1 1 calc R U . . .
C51 C 0.0698(8) 0.7314(5) 0.5080(4) 0.091(3) Uani 1 1 d . . . . .
H51A H 0.062830 0.677583 0.520377 0.136 Uiso 1 1 calc R U . . .
H51B H 0.004479 0.747355 0.487184 0.136 Uiso 1 1 calc R U . . .
H51C H 0.080296 0.763943 0.542984 0.136 Uiso 1 1 calc R U . . .
C52 C 0.1474(7) 0.6966(4) 0.4089(3) 0.068(2) Uani 1 1 d . . . . .
H52A H 0.138978 0.641142 0.417749 0.081 Uiso 1 1 calc R U . . .
H52B H 0.079592 0.714874 0.390924 0.081 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C11 O1 C9 114.7(6) . . ?
C11 O3 C12 115.3(6) . . ?
C22 O6 C23 120.7(7) . . ?
C29 O7 C30 121.8(5) . . ?
C38 O9 C39 116.1(7) . . ?
C42 O10 C41 118.1(5) . . ?
C42 O12 C43 118.1(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 112.4(7) . . ?
C3 C2 C10 110.0(7) . . ?
C1 C2 C10 109.5(7) . . ?
C3 C2 H2 108.2 . . ?
C1 C2 H2 108.2 . . ?
C10 C2 H2 108.2 . . ?
C4 C3 C2 111.9(7) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 112.5(7) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C9 C5 C6 113.9(7) . . ?
C9 C5 C4 107.0(7) . . ?
C6 C5 C4 114.2(7) . . ?
C9 C5 H5 107.1 . . ?
C6 C5 H5 107.1 . . ?
C4 C5 H5 107.1 . . ?
C5 C6 C8 112.9(8) . . ?
C5 C6 C7 112.8(8) . . ?
C8 C6 C7 109.3(8) . . ?
C5 C6 H6 107.2 . . ?
C8 C6 H6 107.2 . . ?
C7 C6 H6 107.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C5 107.6(6) . . ?
O1 C9 C10 107.2(6) . . ?
C5 C9 C10 112.3(6) . . ?
O1 C9 H9 109.9 . . ?
C5 C9 H9 109.9 . . ?
C10 C9 H9 109.9 . . ?
C9 C10 C2 109.6(7) . . ?
C9 C10 H10A 109.7 . . ?
C2 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C2 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O2 C11 O1 128.2(7) . . ?
O2 C11 O3 124.5(8) . . ?
O1 C11 O3 107.2(7) . . ?
C26 C12 O3 120.6(6) . . ?
C26 C12 C13 111.4(6) . . ?
O3 C12 C13 127.8(7) . . ?
C17 C13 C12 106.7(6) . . ?
C17 C13 C14 123.1(8) . . ?
C12 C13 C14 130.0(9) . . ?
O4 C14 O5 122.6(11) . . ?
O4 C14 C13 130.0(10) . . ?
O5 C14 C13 107.4(10) . . ?
O4 C14 O5A 119.0(14) . . ?
C13 C14 O5A 108.1(13) . . ?
C14 O5 C15 106.0(15) . . ?
O5 C15 C16 108.4(16) . . ?
O5 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
O5 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 O5A C15A 127(2) . . ?
O5A C15A C16A 111(2) . . ?
O5A C15A H15C 109.5 . . ?
C16A C15A H15C 109.5 . . ?
O5A C15A H15D 109.5 . . ?
C16A C15A H15D 109.5 . . ?
H15C C15A H15D 108.1 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18 C17 C13 125.0(8) . . ?
C18 C17 C25 128.7(9) . . ?
C13 C17 C25 106.1(6) . . ?
C17 C18 C19 124.5(9) . . ?
C17 C18 H18 117.7 . . ?
C19 C18 H18 117.7 . . ?
C20 C19 C18 132.3(9) . . ?
C20 C19 H19 113.9 . . ?
C18 C19 H19 113.9 . . ?
C21 C20 C19 128.6(10) . . ?
C21 C20 H20 115.7 . . ?
C19 C20 H20 115.7 . . ?
C20 C21 C22 129.9(11) . . ?
C20 C21 H21 115.0 . . ?
C22 C21 H21 115.0 . . ?
O6 C22 C21 120.0(8) . . ?
O6 C22 C25 111.9(6) . . ?
C21 C22 C25 128.1(8) . . ?
O6 C23 C24 104.6(7) . . ?
O6 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
O6 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C22 124.3(7) . . ?
C26 C25 C17 109.5(7) . . ?
C22 C25 C17 125.8(7) . . ?
C12 C26 C25 106.1(6) . . ?
C12 C26 C27 124.1(6) . . ?
C25 C26 C27 129.7(7) . . ?
C41 C27 C28 105.6(5) . . ?
C41 C27 C26 123.8(6) . . ?
C28 C27 C26 130.6(6) . . ?
C29 C28 C27 124.1(6) . . ?
C29 C28 C36 126.8(6) . . ?
C27 C28 C36 108.8(6) . . ?
O7 C29 C32 119.2(6) . . ?
O7 C29 C28 112.5(5) . . ?
C32 C29 C28 128.3(7) . . ?
O7 C30 C31 105.8(6) . . ?
O7 C30 H30A 110.6 . . ?
C31 C30 H30A 110.6 . . ?
O7 C30 H30B 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C29 127.5(7) . . ?
C33 C32 H32 116.2 . . ?
C29 C32 H32 116.2 . . ?
C34 C33 C32 131.1(7) . . ?
C34 C33 H33 114.5 . . ?
C32 C33 H33 114.5 . . ?
C33 C34 C35 128.8(7) . . ?
C33 C34 H34 115.6 . . ?
C35 C34 H34 115.6 . . ?
C34 C35 C36 128.1(7) . . ?
C34 C35 H35 116.0 . . ?
C36 C35 H35 116.0 . . ?
C35 C36 C37 124.6(7) . . ?
C35 C36 C28 128.9(6) . . ?
C37 C36 C28 106.5(5) . . ?
C41 C37 C36 106.3(6) . . ?
C41 C37 C38 127.4(7) . . ?
C36 C37 C38 126.3(7) . . ?
O8 C38 O9 122.2(7) . . ?
O8 C38 C37 125.8(8) . . ?
O9 C38 C37 112.0(7) . . ?
C40A C39 O9 111.8(13) . . ?
O9 C39 C40 106.0(12) . . ?
O9 C39 H39A 110.5 . . ?
C40 C39 H39A 110.5 . . ?
O9 C39 H39B 110.5 . . ?
C40 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C40A C39 H39C 109.2 . . ?
O9 C39 H39C 109.2 . . ?
C40A C39 H39D 109.2 . . ?
O9 C39 H39D 109.2 . . ?
H39C C39 H39D 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37 C41 C27 112.7(6) . . ?
C37 C41 O10 126.9(6) . . ?
C27 C41 O10 120.2(6) . . ?
O11 C42 O12 127.5(7) . . ?
O11 C42 O10 125.6(7) . . ?
O12 C42 O10 106.8(6) . . ?
O12 C43 C44 106.7(6) . . ?
O12 C43 C52 106.2(6) . . ?
C44 C43 C52 113.1(7) . . ?
O12 C43 H43 110.2 . . ?
C44 C43 H43 110.2 . . ?
C52 C43 H43 110.2 . . ?
C43 C44 C48 108.0(7) . . ?
C43 C44 C45 112.7(8) . . ?
C48 C44 C45 113.0(7) . . ?
C43 C44 H44 107.6 . . ?
C48 C44 H44 107.6 . . ?
C45 C44 H44 107.6 . . ?
C46 C45 C47 109.8(14) . . ?
C46 C45 C44 116.6(12) . . ?
C47 C45 C44 115.1(10) . . ?
C47 C45 C46A 128.7(13) . . ?
C44 C45 C46A 111.5(11) . . ?
C46 C45 H45 104.6 . . ?
C47 C45 H45 104.6 . . ?
C44 C45 H45 104.6 . . ?
C47 C45 H45A 97.2 . . ?
C44 C45 H45A 97.2 . . ?
C46A C45 H45A 97.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C44 112.2(7) . . ?
C49 C48 H48A 109.2 . . ?
C44 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C44 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 111.8(7) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C52 C50 C51 110.9(7) . . ?
C52 C50 C49 108.8(7) . . ?
C51 C50 C49 112.4(7) . . ?
C52 C50 H50 108.2 . . ?
C51 C50 H50 108.2 . . ?
C49 C50 H50 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C52 C50 113.3(7) . . ?
C43 C52 H52A 108.9 . . ?
C50 C52 H52A 108.9 . . ?
C43 C52 H52B 108.9 . . ?
C50 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.316(9) . ?
O1 C9 1.487(7) . ?
O2 C11 1.177(9) . ?
O3 C11 1.344(8) . ?
O3 C12 1.401(8) . ?
O4 C14 1.186(10) . ?
O6 C22 1.333(9) . ?
O6 C23 1.458(10) . ?
O7 C29 1.355(8) . ?
O7 C30 1.427(8) . ?
O8 C38 1.212(9) . ?
O9 C38 1.343(9) . ?
O9 C39 1.472(10) . ?
O10 C42 1.344(8) . ?
O10 C41 1.401(7) . ?
O11 C42 1.201(8) . ?
O12 C42 1.318(8) . ?
O12 C43 1.476(8) . ?
C1 C2 1.518(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.509(11) . ?
C2 C10 1.535(9) . ?
C2 H2 1.0000 . ?
C3 C4 1.506(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.546(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.505(10) . ?
C5 C6 1.532(11) . ?
C5 H5 1.0000 . ?
C6 C8 1.533(12) . ?
C6 C7 1.544(12) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.527(10) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C26 1.388(9) . ?
C12 C13 1.424(9) . ?
C13 C17 1.417(11) . ?
C13 C14 1.438(11) . ?
C14 O5 1.407(12) . ?
C14 O5A 1.445(13) . ?
O5 C15 1.482(11) . ?
C15 C16 1.535(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O5A C15A 1.478(12) . ?
C15A C16A 1.519(12) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C18 1.409(10) . ?
C17 C25 1.459(10) . ?
C18 C19 1.418(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.348(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.347(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(9) . ?
C21 H21 0.9500 . ?
C22 C25 1.410(11) . ?
C23 C24 1.528(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.405(9) . ?
C26 C27 1.450(8) . ?
C27 C41 1.398(9) . ?
C27 C28 1.406(8) . ?
C28 C29 1.400(9) . ?
C28 C36 1.457(9) . ?
C29 C32 1.397(8) . ?
C30 C31 1.484(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.394(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.429(9) . ?
C37 C41 1.384(9) . ?
C37 C38 1.459(9) . ?
C39 C40A 1.46(2) . ?
C39 C40 1.506(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C43 C44 1.498(11) . ?
C43 C52 1.514(11) . ?
C43 H43 1.0000 . ?
C44 C48 1.523(10) . ?
C44 C45 1.557(12) . ?
C44 H44 1.0000 . ?
C45 C46 1.378(19) . ?
C45 C47 1.500(14) . ?
C45 C46A 1.59(2) . ?
C45 H45 1.0000 . ?
C45 H45A 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.517(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.530(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.517(9) . ?
C50 C51 1.528(11) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
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
C1 C2 C3 C4 -177.3(7) . . . . ?
C10 C2 C3 C4 -54.9(9) . . . . ?
C2 C3 C4 C5 56.3(10) . . . . ?
C3 C4 C5 C9 -56.6(9) . . . . ?
C3 C4 C5 C6 176.3(8) . . . . ?
C9 C5 C6 C8 -62.3(10) . . . . ?
C4 C5 C6 C8 61.1(11) . . . . ?
C9 C5 C6 C7 173.2(7) . . . . ?
C4 C5 C6 C7 -63.4(10) . . . . ?
C11 O1 C9 C5 141.5(7) . . . . ?
C11 O1 C9 C10 -97.6(8) . . . . ?
C6 C5 C9 O1 -56.1(9) . . . . ?
C4 C5 C9 O1 176.6(6) . . . . ?
C6 C5 C9 C10 -173.8(7) . . . . ?
C4 C5 C9 C10 59.0(8) . . . . ?
O1 C9 C10 C2 -178.3(6) . . . . ?
C5 C9 C10 C2 -60.4(9) . . . . ?
C3 C2 C10 C9 56.0(9) . . . . ?
C1 C2 C10 C9 -180.0(7) . . . . ?
C9 O1 C11 O2 -0.5(13) . . . . ?
C9 O1 C11 O3 179.7(6) . . . . ?
C12 O3 C11 O2 -9.0(12) . . . . ?
C12 O3 C11 O1 170.8(6) . . . . ?
C11 O3 C12 C26 -88.9(8) . . . . ?
C11 O3 C12 C13 95.9(9) . . . . ?
C26 C12 C13 C17 0.2(8) . . . . ?
O3 C12 C13 C17 175.8(6) . . . . ?
C26 C12 C13 C14 174.8(9) . . . . ?
O3 C12 C13 C14 -9.6(14) . . . . ?
C17 C13 C14 O4 -10.2(18) . . . . ?
C12 C13 C14 O4 176.1(11) . . . . ?
C17 C13 C14 O5 167.5(11) . . . . ?
C12 C13 C14 O5 -6.3(16) . . . . ?
C17 C13 C14 O5A -169.8(13) . . . . ?
C12 C13 C14 O5A 16.4(17) . . . . ?
O4 C14 O5 C15 -1(2) . . . . ?
C13 C14 O5 C15 -178.8(13) . . . . ?
C14 O5 C15 C16 -82(2) . . . . ?
O4 C14 O5A C15A 16(3) . . . . ?
C13 C14 O5A C15A 178(2) . . . . ?
C14 O5A C15A C16A 80(4) . . . . ?
C12 C13 C17 C18 172.9(7) . . . . ?
C14 C13 C17 C18 -2.1(13) . . . . ?
C12 C13 C17 C25 -2.2(8) . . . . ?
C14 C13 C17 C25 -177.2(8) . . . . ?
C13 C17 C18 C19 -178.6(8) . . . . ?
C25 C17 C18 C19 -4.6(13) . . . . ?
C17 C18 C19 C20 0.2(17) . . . . ?
C18 C19 C20 C21 -6(2) . . . . ?
C19 C20 C21 C22 6(2) . . . . ?
C23 O6 C22 C21 -12.0(12) . . . . ?
C23 O6 C22 C25 167.3(7) . . . . ?
C20 C21 C22 O6 -174.8(10) . . . . ?
C20 C21 C22 C25 6.0(17) . . . . ?
C22 O6 C23 C24 -175.1(8) . . . . ?
O6 C22 C25 C26 -9.0(11) . . . . ?
C21 C22 C25 C26 170.2(8) . . . . ?
O6 C22 C25 C17 162.8(7) . . . . ?
C21 C22 C25 C17 -17.9(14) . . . . ?
C18 C17 C25 C26 -171.4(7) . . . . ?
C13 C17 C25 C26 3.5(8) . . . . ?
C18 C17 C25 C22 15.7(12) . . . . ?
C13 C17 C25 C22 -169.4(7) . . . . ?
O3 C12 C26 C25 -174.0(6) . . . . ?
C13 C12 C26 C25 1.9(8) . . . . ?
O3 C12 C26 C27 9.6(10) . . . . ?
C13 C12 C26 C27 -174.5(6) . . . . ?
C22 C25 C26 C12 169.7(7) . . . . ?
C17 C25 C26 C12 -3.3(8) . . . . ?
C22 C25 C26 C27 -14.2(12) . . . . ?
C17 C25 C26 C27 172.8(6) . . . . ?
C12 C26 C27 C41 99.0(8) . . . . ?
C25 C26 C27 C41 -76.5(9) . . . . ?
C12 C26 C27 C28 -79.5(9) . . . . ?
C25 C26 C27 C28 105.0(9) . . . . ?
C41 C27 C28 C29 176.2(6) . . . . ?
C26 C27 C28 C29 -5.1(12) . . . . ?
C41 C27 C28 C36 1.5(7) . . . . ?
C26 C27 C28 C36 -179.8(6) . . . . ?
C30 O7 C29 C32 16.9(11) . . . . ?
C30 O7 C29 C28 -163.1(7) . . . . ?
C27 C28 C29 O7 -1.2(10) . . . . ?
C36 C28 C29 O7 172.5(6) . . . . ?
C27 C28 C29 C32 178.8(7) . . . . ?
C36 C28 C29 C32 -7.5(12) . . . . ?
C29 O7 C30 C31 157.7(8) . . . . ?
O7 C29 C32 C33 -179.7(8) . . . . ?
C28 C29 C32 C33 0.3(14) . . . . ?
C29 C32 C33 C34 3.9(16) . . . . ?
C32 C33 C34 C35 0.1(17) . . . . ?
C33 C34 C35 C36 -3.9(15) . . . . ?
C34 C35 C36 C37 -178.0(8) . . . . ?
C34 C35 C36 C28 -0.5(13) . . . . ?
C29 C28 C36 C35 7.7(12) . . . . ?
C27 C28 C36 C35 -177.8(7) . . . . ?
C29 C28 C36 C37 -174.4(6) . . . . ?
C27 C28 C36 C37 0.1(8) . . . . ?
C35 C36 C37 C41 176.3(7) . . . . ?
C28 C36 C37 C41 -1.7(8) . . . . ?
C35 C36 C37 C38 -2.2(12) . . . . ?
C28 C36 C37 C38 179.7(7) . . . . ?
C39 O9 C38 O8 1.5(14) . . . . ?
C39 O9 C38 C37 -176.8(9) . . . . ?
C41 C37 C38 O8 176.2(8) . . . . ?
C36 C37 C38 O8 -5.5(13) . . . . ?
C41 C37 C38 O9 -5.6(11) . . . . ?
C36 C37 C38 O9 172.6(7) . . . . ?
C38 O9 C39 C40A 170(2) . . . . ?
C38 O9 C39 C40 109.8(15) . . . . ?
C36 C37 C41 C27 2.8(8) . . . . ?
C38 C37 C41 C27 -178.6(7) . . . . ?
C36 C37 C41 O10 -171.9(6) . . . . ?
C38 C37 C41 O10 6.6(12) . . . . ?
C28 C27 C41 C37 -2.7(8) . . . . ?
C26 C27 C41 C37 178.5(6) . . . . ?
C28 C27 C41 O10 172.4(6) . . . . ?
C26 C27 C41 O10 -6.4(10) . . . . ?
C42 O10 C41 C37 -93.9(8) . . . . ?
C42 O10 C41 C27 91.7(8) . . . . ?
C43 O12 C42 O11 -6.8(12) . . . . ?
C43 O12 C42 O10 170.9(6) . . . . ?
C41 O10 C42 O11 1.5(11) . . . . ?
C41 O10 C42 O12 -176.2(5) . . . . ?
C42 O12 C43 C44 147.9(7) . . . . ?
C42 O12 C43 C52 -91.2(8) . . . . ?
O12 C43 C44 C48 172.0(6) . . . . ?
C52 C43 C44 C48 55.6(9) . . . . ?
O12 C43 C44 C45 -62.5(9) . . . . ?
C52 C43 C44 C45 -178.9(7) . . . . ?
C43 C44 C45 C46 166.5(15) . . . . ?
C48 C44 C45 C46 -70.8(18) . . . . ?
C43 C44 C45 C47 -62.7(12) . . . . ?
C48 C44 C45 C47 60.1(12) . . . . ?
C43 C44 C45 C46A 95.1(13) . . . . ?
C48 C44 C45 C46A -142.1(13) . . . . ?
C43 C44 C48 C49 -57.2(10) . . . . ?
C45 C44 C48 C49 177.5(8) . . . . ?
C44 C48 C49 C50 58.2(10) . . . . ?
C48 C49 C50 C52 -53.6(10) . . . . ?
C48 C49 C50 C51 -176.8(7) . . . . ?
O12 C43 C52 C50 -172.5(6) . . . . ?
C44 C43 C52 C50 -55.8(10) . . . . ?
C51 C50 C52 C43 176.5(7) . . . . ?
C49 C50 C52 C43 52.3(10) . . . . ?
