#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/97/7159757.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_7159757
loop_
_publ_author_name
'Darole, Ratanamala S.'
'Choudhary, Shailendra Singh'
'Sharma, Himanshu'
'Mali, Bhupendra P.'
'Gopu, Booblan'
'Vanka, Kumar'
'Senthilkumar, Beeran'
_publ_section_title
;
 Brønsted acid- and Ni(II)-catalyzed C-H oxidation/rearrangement of
 cyclotriveratrylenes (CTVs) to cyclic and acyclic quinones as potential
 anti-cancer agents.
;
_journal_issue                   5
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1038
_journal_page_last               1046
_journal_paper_doi               10.1039/d3ob01428b
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C28 H30 O10'
_chemical_formula_weight         526.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-12 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.366(6)
_cell_angle_beta                 102.402(6)
_cell_angle_gamma                90.075(6)
_cell_formula_units_Z            4
_cell_length_a                   12.153(2)
_cell_length_b                   12.656(2)
_cell_length_c                   16.822(3)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.32
_cell_volume                     2455.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            104204
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.491
_diffrn_reflns_theta_min         2.318
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         10062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0974
_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)+(0.1132P)²+11.7284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8643
_reflns_number_total             10062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01428b2.cif
_cod_data_source_block           4d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7159755--7159758.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H60 O20'
_cod_original_formula_weight         1053.04
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2455.0(8)
_cod_database_code               7159757
_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   0.982
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
O1A O 0.6804(3) 0.5157(3) 0.0958(4) 0.0584(13) Uani 1 1 d . . . . .
O1B O 0.1431(3) 0.9658(3) 0.0556(2) 0.0305(7) Uani 1 1 d . . . . .
O2A O 0.8028(3) 0.6763(3) 0.0650(2) 0.0290(7) Uani 1 1 d . . . . .
O2B O 0.4456(3) 1.1675(3) 0.0644(2) 0.0348(8) Uani 1 1 d . . . . .
C2A C 0.8393(3) 0.5201(3) 0.3723(2) 0.0150(7) Uani 1 1 d . . . . .
C2B C 0.5846(3) 1.0196(3) 0.3711(2) 0.0168(8) Uani 1 1 d . . . . .
O3A O 1.1037(3) 0.4767(2) 0.06782(19) 0.0237(6) Uani 1 1 d . . . . .
O3B O 0.5858(3) 1.0109(3) 0.1021(3) 0.0425(9) Uani 1 1 d . . . . .
C3A C 0.8046(3) 0.6099(3) 0.3399(2) 0.0159(7) Uani 1 1 d . . . . .
C3B C 0.5999(3) 1.1084(3) 0.3379(2) 0.0175(8) Uani 1 1 d . . . . .
O4A O 0.7857(3) 0.3159(2) 0.1110(2) 0.0256(7) Uani 1 1 d . . . . .
O4B O 0.4850(3) 0.8076(3) 0.1122(2) 0.0332(8) Uani 1 1 d . . . . .
O5B O 0.5214(2) 1.2340(2) 0.25728(18) 0.0198(6) Uani 1 1 d . . . . .
O6B O 0.7046(2) 1.1612(2) 0.35667(19) 0.0212(6) Uani 1 1 d . . . . .
O7B O 0.6767(2) 0.9922(2) 0.42254(18) 0.0197(6) Uani 1 1 d . . . . .
C7A C 0.8512(4) 0.6045(3) 0.0922(3) 0.0217(9) Uani 1 1 d . . . . .
C7B C 0.4116(4) 1.0948(4) 0.0903(3) 0.0267(9) Uani 1 1 d . . . . .
O8A O 1.1435(2) 0.3186(2) 0.40399(17) 0.0166(6) Uani 1 1 d . . . . .
O8B O 0.3014(2) 0.8171(2) 0.40465(17) 0.0178(6) Uani 1 1 d . . . . .
C8A C 0.7800(4) 0.5071(4) 0.0983(3) 0.0257(9) Uani 1 1 d . . . . .
C8B C 0.4862(4) 0.9997(4) 0.1009(3) 0.0271(9) Uani 1 1 d . . . . .
O9A O 1.0941(2) 0.0991(2) 0.37872(18) 0.0206(6) Uani 1 1 d . . . . .
O9B O 0.3362(2) 0.5982(2) 0.38137(18) 0.0206(6) Uani 1 1 d . . . . .
C9A C 0.8396(4) 0.4060(3) 0.1052(2) 0.0197(8) Uani 1 1 d . . . . .
C9B C 0.4295(4) 0.8976(4) 0.1044(3) 0.0231(9) Uani 1 1 d . . . . .
O10A O 0.9840(2) -0.0178(2) 0.22723(19) 0.0220(6) Uani 1 1 d . . . . .
O10B O 0.3580(2) 0.4796(2) 0.23044(19) 0.0214(6) Uani 1 1 d . . . . .
C10A C 0.9485(3) 0.3967(3) 0.0993(2) 0.0169(8) Uani 1 1 d . . . . .
C10B C 0.3157(4) 0.8883(3) 0.0968(2) 0.0199(8) Uani 1 1 d . . . . .
C13A C 1.0124(3) 0.0889(3) 0.2336(3) 0.0175(8) Uani 1 1 d . . . . .
C13B C 0.3324(3) 0.5856(3) 0.2354(3) 0.0178(8) Uani 1 1 d . . . . .
C14A C 1.0658(3) 0.1497(3) 0.3129(2) 0.0156(7) Uani 1 1 d . . . . .
C14B C 0.3266(3) 0.6478(3) 0.3152(2) 0.0162(8) Uani 1 1 d . . . . .
C15A C 1.0929(3) 0.2598(3) 0.3242(2) 0.0155(7) Uani 1 1 d . . . . .
C15B C 0.3047(3) 0.7578(3) 0.3249(2) 0.0149(7) Uani 1 1 d . . . . .
C17A C 1.0153(3) 0.4895(3) 0.0903(2) 0.0166(8) Uani 1 1 d . . . . .
C17B C 0.2444(4) 0.9789(4) 0.0839(3) 0.0231(9) Uani 1 1 d . . . . .
C18A C 0.9616(3) 0.5935(3) 0.2686(2) 0.0154(7) Uani 1 1 d . . . . .
C18B C 0.4003(3) 1.0899(3) 0.2657(2) 0.0153(7) Uani 1 1 d . . . . .
C19A C 0.9926(3) 0.5005(3) 0.2977(2) 0.0133(7) Uani 1 1 d . . . . .
C19B C 0.3875(3) 0.9970(3) 0.2956(2) 0.0147(7) Uani 1 1 d . . . . .
C20A C 1.0684(3) 0.3125(3) 0.2578(2) 0.0142(7) Uani 1 1 d . . . . .
C20B C 0.2897(3) 0.8091(3) 0.2585(2) 0.0157(7) Uani 1 1 d . . . . .
C21A C 1.0199(3) 0.2482(3) 0.1776(2) 0.0165(8) Uani 1 1 d . . . . .
C21B C 0.2910(3) 0.7443(3) 0.1785(2) 0.0175(8) Uani 1 1 d . . . . .
C22A C 0.8237(3) 0.4164(3) 0.4710(3) 0.0193(8) Uani 1 1 d . . . . .
H22A H 0.825649 0.344889 0.433578 0.029 Uiso 1 1 calc R U . . .
H22B H 0.777147 0.410610 0.510887 0.029 Uiso 1 1 calc R U . . .
H22C H 0.900517 0.442467 0.501698 0.029 Uiso 1 1 calc R U . . .
C22B C 0.6582(4) 0.9170(3) 0.4711(3) 0.0219(8) Uani 1 1 d . . . . .
H22D H 0.638819 0.844263 0.434179 0.033 Uiso 1 1 calc R U . . .
H22E H 0.596237 0.940335 0.498830 0.033 Uiso 1 1 calc R U . . .
H22F H 0.727057 0.914959 0.513474 0.033 Uiso 1 1 calc R U . . .
C23A C 0.6167(4) 0.6448(4) 0.2886(3) 0.0288(10) Uani 1 1 d . . . . .
H23A H 0.642083 0.655549 0.239359 0.043 Uiso 1 1 calc R U . . .
H23B H 0.559007 0.696217 0.300930 0.043 Uiso 1 1 calc R U . . .
H23C H 0.584828 0.570233 0.277191 0.043 Uiso 1 1 calc R U . . .
C23B C 0.7573(4) 1.1468(4) 0.2865(3) 0.0275(9) Uani 1 1 d . . . . .
H23D H 0.702136 1.156554 0.237269 0.041 Uiso 1 1 calc R U . . .
H23E H 0.785095 1.073396 0.274878 0.041 Uiso 1 1 calc R U . . .
H23F H 0.820582 1.200564 0.299589 0.041 Uiso 1 1 calc R U . . .
C24A C 0.8482(4) 0.8366(3) 0.3223(3) 0.0291(10) Uani 1 1 d . . . . .
H24A H 0.928244 0.860573 0.339613 0.044 Uiso 1 1 calc R U . . .
H24B H 0.821309 0.825645 0.370899 0.044 Uiso 1 1 calc R U . . .
H24C H 0.804714 0.892026 0.299302 0.044 Uiso 1 1 calc R U . . .
C24B C 0.5483(4) 1.3337(3) 0.3205(3) 0.0277(10) Uani 1 1 d . . . . .
H24D H 0.581185 1.387922 0.297920 0.042 Uiso 1 1 calc R U . . .
H24E H 0.602631 1.320641 0.369017 0.042 Uiso 1 1 calc R U . . .
H24F H 0.479419 1.360620 0.337789 0.042 Uiso 1 1 calc R U . . .
C25A C 0.6705(5) 0.3110(6) 0.1175(5) 0.0587(19) Uani 1 1 d . . . . .
H25A H 0.622288 0.331101 0.069172 0.088 Uiso 1 1 calc R U . . .
H25B H 0.661667 0.361760 0.169166 0.088 Uiso 1 1 calc R U . . .
H25C H 0.648553 0.236986 0.118716 0.088 Uiso 1 1 calc R U . . .
C25B C 0.6046(5) 0.8022(7) 0.1234(5) 0.063(2) Uani 1 1 d . . . . .
H25D H 0.625708 0.727952 0.125282 0.095 Uiso 1 1 calc R U . . .
H25E H 0.641568 0.852613 0.176033 0.095 Uiso 1 1 calc R U . . .
H25F H 0.628472 0.822250 0.076565 0.095 Uiso 1 1 calc R U . . .
C26A C 0.9197(4) -0.0773(4) 0.1478(3) 0.0300(10) Uani 1 1 d . . . . .
H26A H 0.855487 -0.035646 0.128858 0.045 Uiso 1 1 calc R U . . .
H26B H 0.892109 -0.147500 0.153193 0.045 Uiso 1 1 calc R U . . .
H26C H 0.967603 -0.089475 0.106796 0.045 Uiso 1 1 calc R U . . .
C26B C 0.3731(4) 0.4181(4) 0.1504(3) 0.0290(10) Uani 1 1 d . . . . .
H26D H 0.303849 0.417237 0.107779 0.044 Uiso 1 1 calc R U . . .
H26E H 0.390080 0.343349 0.153809 0.044 Uiso 1 1 calc R U . . .
H26F H 0.435763 0.451770 0.135175 0.044 Uiso 1 1 calc R U . . .
C27A C 1.0215(4) 0.1198(4) 0.4364(3) 0.0284(10) Uani 1 1 d . . . . .
H27A H 0.944325 0.093170 0.406978 0.043 Uiso 1 1 calc R U . . .
H27B H 1.022825 0.198152 0.460522 0.043 Uiso 1 1 calc R U . . .
H27C H 1.047512 0.082116 0.481238 0.043 Uiso 1 1 calc R U . . .
C27B C 0.4432(4) 0.6200(4) 0.4387(3) 0.0300(10) Uani 1 1 d . . . . .
H27D H 0.503036 0.597250 0.408575 0.045 Uiso 1 1 calc R U . . .
H27E H 0.445936 0.579671 0.482198 0.045 Uiso 1 1 calc R U . . .
H27F H 0.453995 0.698119 0.464634 0.045 Uiso 1 1 calc R U . . .
C28A C 1.2636(3) 0.3124(3) 0.4221(3) 0.0221(9) Uani 1 1 d . . . . .
H28A H 1.282735 0.236046 0.409330 0.033 Uiso 1 1 calc R U . . .
H28B H 1.294454 0.345521 0.481486 0.033 Uiso 1 1 calc R U . . .
H28C H 1.295912 0.351448 0.387714 0.033 Uiso 1 1 calc R U . . .
C28B C 0.1917(3) 0.8105(3) 0.4233(3) 0.0216(8) Uani 1 1 d . . . . .
H28D H 0.139062 0.850846 0.390203 0.032 Uiso 1 1 calc R U . . .
H28E H 0.197056 0.841926 0.483116 0.032 Uiso 1 1 calc R U . . .
H28F H 0.164315 0.734116 0.409441 0.032 Uiso 1 1 calc R U . . .
C1A C 0.9317(3) 0.4661(3) 0.3505(2) 0.0138(7) Uani 1 1 d . . . . .
H1A H 0.954603 0.404400 0.371751 0.017 Uiso 1 1 calc R U . . .
C1B C 0.4791(3) 0.9648(3) 0.3493(2) 0.0157(7) Uani 1 1 d . . . . .
H1B H 0.468935 0.903827 0.371491 0.019 Uiso 1 1 calc R U . . .
C4A C 0.8682(3) 0.6469(3) 0.2913(2) 0.0147(7) Uani 1 1 d . . . . .
C4B C 0.5078(3) 1.1444(3) 0.2883(2) 0.0167(8) Uani 1 1 d . . . . .
O5A O 0.7766(2) 0.4914(2) 0.42279(18) 0.0194(6) Uani 1 1 d . . . . .
C5A C 1.0227(3) 0.6419(3) 0.2148(2) 0.0164(8) Uani 1 1 d . . . . .
H5AA H 1.103185 0.625133 0.228138 0.020 Uiso 1 1 calc R U . . .
H5AB H 1.019006 0.721923 0.230456 0.020 Uiso 1 1 calc R U . . .
C5B C 0.3070(3) 1.1344(3) 0.2097(3) 0.0190(8) Uani 1 1 d . . . . .
H5BA H 0.317175 1.214735 0.224868 0.023 Uiso 1 1 calc R U . . .
H5BB H 0.234173 1.115302 0.221700 0.023 Uiso 1 1 calc R U . . .
O6A O 0.7105(2) 0.6627(2) 0.35897(18) 0.0207(6) Uani 1 1 d . . . . .
C6A C 0.9769(3) 0.6019(3) 0.1179(3) 0.0187(8) Uani 1 1 d . . . . .
H6A H 1.011458 0.650976 0.090010 0.022 Uiso 1 1 calc R U . . .
C6B C 0.2988(4) 1.0935(4) 0.1125(3) 0.0221(8) Uani 1 1 d . . . . .
H6B H 0.249299 1.142040 0.082995 0.026 Uiso 1 1 calc R U . . .
O7A O 0.8340(2) 0.7367(2) 0.25987(18) 0.0190(6) Uani 1 1 d . . . . .
C11A C 1.0052(4) 0.2906(3) 0.0978(3) 0.0196(8) Uani 1 1 d . . . . .
H11A H 1.080655 0.299238 0.086019 0.024 Uiso 1 1 calc R U . . .
H11B H 0.960822 0.234561 0.050536 0.024 Uiso 1 1 calc R U . . .
C11B C 0.2587(4) 0.7838(3) 0.0986(3) 0.0236(9) Uani 1 1 d . . . . .
H11C H 0.274317 0.726126 0.052112 0.028 Uiso 1 1 calc R U . . .
H11D H 0.176277 0.792450 0.086868 0.028 Uiso 1 1 calc R U . . .
C12A C 0.9921(3) 0.1384(3) 0.1665(2) 0.0171(8) Uani 1 1 d . . . . .
H12A H 0.958497 0.096289 0.112033 0.021 Uiso 1 1 calc R U . . .
C12B C 0.3145(3) 0.6348(3) 0.1683(3) 0.0192(8) Uani 1 1 d . . . . .
H12B H 0.318304 0.593032 0.114363 0.023 Uiso 1 1 calc R U . . .
C16A C 1.0921(3) 0.4346(3) 0.2766(2) 0.0145(7) Uani 1 1 d . . . . .
H16A H 1.112401 0.453159 0.227305 0.017 Uiso 1 1 calc R U . . .
H16B H 1.157959 0.455681 0.324272 0.017 Uiso 1 1 calc R U . . .
C16B C 0.2749(3) 0.9309(3) 0.2748(2) 0.0157(7) Uani 1 1 d . . . . .
H16C H 0.236747 0.953037 0.322060 0.019 Uiso 1 1 calc R U . . .
H16D H 0.225737 0.947513 0.224653 0.019 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 0.0033 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
O5A C2A C1A 124.9(3) . . ?
O5A C2A C3A 116.1(3) . . ?
C1A C2A C3A 119.1(3) . . ?
O7B C2B C1B 124.6(4) . . ?
O7B C2B C3B 116.2(3) . . ?
C1B C2B C3B 119.1(4) . . ?
O6A C3A C4A 121.2(3) . . ?
O6A C3A C2A 119.8(3) . . ?
C4A C3A C2A 119.0(3) . . ?
O6B C3B C4B 121.0(4) . . ?
O6B C3B C2B 119.8(3) . . ?
C4B C3B C2B 119.2(4) . . ?
C9A O4A C25A 123.7(4) . . ?
C9B O4B C25B 123.9(5) . . ?
C4B O5B C24B 113.9(3) . . ?
C3B O6B C23B 113.7(3) . . ?
C2B O7B C22B 117.1(3) . . ?
O2A C7A C6A 124.2(4) . . ?
O2A C7A C8A 118.3(4) . . ?
C6A C7A C8A 117.5(3) . . ?
O2B C7B C6B 122.8(4) . . ?
O2B C7B C8B 119.2(4) . . ?
C6B C7B C8B 118.0(4) . . ?
C15A O8A C28A 112.4(3) . . ?
C15B O8B C28B 112.8(3) . . ?
O1A C8A C9A 124.0(4) . . ?
O1A C8A C7A 119.3(4) . . ?
C9A C8A C7A 116.7(4) . . ?
O3B C8B C9B 124.6(4) . . ?
O3B C8B C7B 118.4(4) . . ?
C9B C8B C7B 116.9(4) . . ?
C14A O9A C27A 114.4(3) . . ?
C14B O9B C27B 113.5(3) . . ?
O4A C9A C10A 116.2(4) . . ?
O4A C9A C8A 121.8(4) . . ?
C10A C9A C8A 121.8(4) . . ?
O4B C9B C10B 115.5(4) . . ?
O4B C9B C8B 122.9(4) . . ?
C10B C9B C8B 121.6(4) . . ?
C13A O10A C26A 116.6(3) . . ?
C13B O10B C26B 116.4(3) . . ?
C9A C10A C17A 121.0(4) . . ?
C9A C10A C11A 121.5(4) . . ?
C17A C10A C11A 117.4(3) . . ?
C9B C10B C17B 121.1(4) . . ?
C9B C10B C11B 121.2(4) . . ?
C17B C10B C11B 117.7(4) . . ?
O10A C13A C12A 124.0(4) . . ?
O10A C13A C14A 116.7(4) . . ?
C12A C13A C14A 119.3(3) . . ?
O10B C13B C12B 124.6(4) . . ?
O10B C13B C14B 116.3(4) . . ?
C12B C13B C14B 119.1(4) . . ?
O9A C14A C15A 120.9(3) . . ?
O9A C14A C13A 119.6(3) . . ?
C15A C14A C13A 119.5(3) . . ?
O9B C14B C15B 121.1(3) . . ?
O9B C14B C13B 119.8(3) . . ?
C15B C14B C13B 119.0(4) . . ?
O8A C15A C14A 118.2(3) . . ?
O8A C15A C20A 119.7(3) . . ?
C14A C15A C20A 122.1(3) . . ?
O8B C15B C14B 117.5(3) . . ?
O8B C15B C20B 120.0(3) . . ?
C14B C15B C20B 122.5(4) . . ?
O3A C17A C10A 121.4(4) . . ?
O3A C17A C6A 120.2(4) . . ?
C10A C17A C6A 118.2(3) . . ?
O1B C17B C10B 122.3(4) . . ?
O1B C17B C6B 119.5(4) . . ?
C10B C17B C6B 118.1(4) . . ?
C19A C18A C4A 118.1(3) . . ?
C19A C18A C5A 124.7(3) . . ?
C4A C18A C5A 117.2(3) . . ?
C19B C18B C4B 117.9(3) . . ?
C19B C18B C5B 124.3(3) . . ?
C4B C18B C5B 117.8(3) . . ?
C18A C19A C1A 119.3(3) . . ?
C18A C19A C16A 123.1(3) . . ?
C1A C19A C16A 117.6(3) . . ?
C1B C19B C18B 119.5(3) . . ?
C1B C19B C16B 117.9(3) . . ?
C18B C19B C16B 122.5(3) . . ?
C21A C20A C15A 117.3(3) . . ?
C21A C20A C16A 123.8(3) . . ?
C15A C20A C16A 118.9(3) . . ?
C15B C20B C21B 117.5(3) . . ?
C15B C20B C16B 119.7(3) . . ?
C21B C20B C16B 122.8(3) . . ?
C12A C21A C20A 120.5(4) . . ?
C12A C21A C11A 116.4(3) . . ?
C20A C21A C11A 122.9(3) . . ?
C12B C21B C20B 120.4(4) . . ?
C12B C21B C11B 115.8(4) . . ?
C20B C21B C11B 123.7(4) . . ?
O5A C22A H22A 109.5 . . ?
O5A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
O5A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O7B C22B H22D 109.5 . . ?
O7B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
O7B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O6A C23A H23A 109.5 . . ?
O6A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
O6A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O6B C23B H23D 109.5 . . ?
O6B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
O6B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O7A C24A H24A 109.5 . . ?
O7A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
O7A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O5B C24B H24D 109.5 . . ?
O5B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
O5B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O4A C25A H25A 109.5 . . ?
O4A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
O4A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O4B C25B H25D 109.5 . . ?
O4B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
O4B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O10A C26A H26A 109.5 . . ?
O10A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
O10A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O10B C26B H26D 109.5 . . ?
O10B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
O10B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
O9A C27A H27A 109.5 . . ?
O9A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
O9A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O9B C27B H27D 109.5 . . ?
O9B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
O9B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O8A C28A H28A 109.5 . . ?
O8A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
O8A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O8B C28B H28D 109.5 . . ?
O8B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
O8B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C2A C1A C19A 121.7(3) . . ?
C2A C1A H1A 119.1 . . ?
C19A C1A H1A 119.1 . . ?
C2B C1B C19B 121.8(4) . . ?
C2B C1B H1B 119.1 . . ?
C19B C1B H1B 119.1 . . ?
O7A C4A C3A 118.8(3) . . ?
O7A C4A C18A 118.5(3) . . ?
C3A C4A C18A 122.7(3) . . ?
O5B C4B C3B 119.7(3) . . ?
O5B C4B C18B 118.0(3) . . ?
C3B C4B C18B 122.3(4) . . ?
C2A O5A C22A 116.9(3) . . ?
C18A C5A C6A 115.8(3) . . ?
C18A C5A H5AA 108.3 . . ?
C6A C5A H5AA 108.3 . . ?
C18A C5A H5AB 108.3 . . ?
C6A C5A H5AB 108.3 . . ?
H5AA C5A H5AB 107.4 . . ?
C18B C5B C6B 115.9(3) . . ?
C18B C5B H5BA 108.3 . . ?
C6B C5B H5BA 108.3 . . ?
C18B C5B H5BB 108.3 . . ?
C6B C5B H5BB 108.3 . . ?
H5BA C5B H5BB 107.4 . . ?
C3A O6A C23A 112.6(3) . . ?
C7A C6A C17A 111.1(3) . . ?
C7A C6A C5A 112.9(3) . . ?
C17A C6A C5A 108.2(3) . . ?
C7A C6A H6A 108.2 . . ?
C17A C6A H6A 108.2 . . ?
C5A C6A H6A 108.2 . . ?
C7B C6B C17B 110.2(4) . . ?
C7B C6B C5B 112.5(3) . . ?
C17B C6B C5B 108.3(3) . . ?
C7B C6B H6B 108.6 . . ?
C17B C6B H6B 108.6 . . ?
C5B C6B H6B 108.6 . . ?
C4A O7A C24A 113.9(3) . . ?
C10A C11A C21A 116.4(3) . . ?
C10A C11A H11A 108.2 . . ?
C21A C11A H11A 108.2 . . ?
C10A C11A H11B 108.2 . . ?
C21A C11A H11B 108.2 . . ?
H11A C11A H11B 107.3 . . ?
C10B C11B C21B 117.3(3) . . ?
C10B C11B H11C 108.0 . . ?
C21B C11B H11C 108.0 . . ?
C10B C11B H11D 108.0 . . ?
C21B C11B H11D 108.0 . . ?
H11C C11B H11D 107.2 . . ?
C21A C12A C13A 121.3(4) . . ?
C21A C12A H12A 119.4 . . ?
C13A C12A H12A 119.4 . . ?
C13B C12B C21B 121.4(4) . . ?
C13B C12B H12B 119.3 . . ?
C21B C12B H12B 119.3 . . ?
C20A C16A C19A 113.6(3) . . ?
C20A C16A H16A 108.9 . . ?
C19A C16A H16A 108.9 . . ?
C20A C16A H16B 108.9 . . ?
C19A C16A H16B 108.9 . . ?
H16A C16A H16B 107.7 . . ?
C20B C16B C19B 112.5(3) . . ?
C20B C16B H16C 109.1 . . ?
C19B C16B H16C 109.1 . . ?
C20B C16B H16D 109.1 . . ?
C19B C16B H16D 109.1 . . ?
H16C C16B H16D 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C8A 1.207(6) . ?
O1B C17B 1.216(5) . ?
O2A C7A 1.208(5) . ?
O2B C7B 1.212(6) . ?
C2A O5A 1.362(5) . ?
C2A C1A 1.388(5) . ?
C2A C3A 1.399(5) . ?
C2B O7B 1.359(5) . ?
C2B C1B 1.392(6) . ?
C2B C3B 1.394(6) . ?
O3A C17A 1.213(5) . ?
O3B C8B 1.214(6) . ?
C3A O6A 1.385(4) . ?
C3A C4A 1.389(5) . ?
C3B O6B 1.375(5) . ?
C3B C4B 1.390(6) . ?
O4A C9A 1.348(5) . ?
O4A C25A 1.430(6) . ?
O4B C9B 1.343(5) . ?
O4B C25B 1.428(7) . ?
O5B C4B 1.377(5) . ?
O5B C24B 1.435(5) . ?
O6B C23B 1.435(5) . ?
O7B C22B 1.436(5) . ?
C7A C6A 1.498(6) . ?
C7A C8A 1.541(6) . ?
C7B C6B 1.497(6) . ?
C7B C8B 1.528(7) . ?
O8A C15A 1.384(5) . ?
O8A C28A 1.433(5) . ?
O8B C15B 1.386(5) . ?
O8B C28B 1.441(5) . ?
C8A C9A 1.486(6) . ?
C8B C9B 1.483(6) . ?
O9A C14A 1.386(5) . ?
O9A C27A 1.428(5) . ?
O9B C14B 1.383(5) . ?
O9B C27B 1.426(5) . ?
C9A C10A 1.351(6) . ?
C9B C10B 1.363(6) . ?
O10A C13A 1.368(5) . ?
O10A C26A 1.431(6) . ?
O10B C13B 1.366(5) . ?
O10B C26B 1.440(5) . ?
C10A C17A 1.481(5) . ?
C10A C11A 1.507(5) . ?
C10B C17B 1.467(6) . ?
C10B C11B 1.501(6) . ?
C13A C12A 1.392(6) . ?
C13A C14A 1.394(6) . ?
C13B C12B 1.389(6) . ?
C13B C14B 1.406(6) . ?
C14A C15A 1.391(5) . ?
C14B C15B 1.396(5) . ?
C15A C20A 1.410(5) . ?
C15B C20B 1.397(5) . ?
C17A C6A 1.499(5) . ?
C17B C6B 1.520(6) . ?
C18A C19A 1.398(5) . ?
C18A C4A 1.400(5) . ?
C18A C5A 1.513(5) . ?
C18B C19B 1.402(5) . ?
C18B C4B 1.411(5) . ?
C18B C5B 1.509(5) . ?
C19A C1A 1.409(5) . ?
C19A C16A 1.529(5) . ?
C19B C1B 1.400(5) . ?
C19B C16B 1.534(5) . ?
C20A C21A 1.407(5) . ?
C20A C16A 1.517(5) . ?
C20B C21B 1.408(6) . ?
C20B C16B 1.520(5) . ?
C21A C12A 1.390(5) . ?
C21A C11A 1.534(5) . ?
C21B C12B 1.393(6) . ?
C21B C11B 1.517(6) . ?
C22A O5A 1.429(5) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23A O6A 1.432(5) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24A O7A 1.428(5) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C1A H1A 0.9500 . ?
C1B H1B 0.9500 . ?
C4A O7A 1.389(4) . ?
C5A C6A 1.565(5) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5B C6B 1.579(6) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6A H6A 1.0000 . ?
C6B H6B 1.0000 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12A H12A 0.9500 . ?
C12B H12B 0.9500 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 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
O5A C2A C3A O6A -1.0(5) . . . . ?
C1A C2A C3A O6A 178.1(3) . . . . ?
O5A C2A C3A C4A 176.8(3) . . . . ?
C1A C2A C3A C4A -4.1(6) . . . . ?
O7B C2B C3B O6B 1.3(5) . . . . ?
C1B C2B C3B O6B -177.9(3) . . . . ?
O7B C2B C3B C4B -176.7(3) . . . . ?
C1B C2B C3B C4B 4.2(6) . . . . ?
C4B C3B O6B C23B -70.7(5) . . . . ?
C2B C3B O6B C23B 111.4(4) . . . . ?
C1B C2B O7B C22B -13.7(5) . . . . ?
C3B C2B O7B C22B 167.2(3) . . . . ?
O2A C7A C8A O1A -17.8(7) . . . . ?
C6A C7A C8A O1A 164.3(5) . . . . ?
O2A C7A C8A C9A 160.9(4) . . . . ?
C6A C7A C8A C9A -17.1(5) . . . . ?
O2B C7B C8B O3B 16.9(6) . . . . ?
C6B C7B C8B O3B -163.1(4) . . . . ?
O2B C7B C8B C9B -159.9(4) . . . . ?
C6B C7B C8B C9B 20.0(6) . . . . ?
C25A O4A C9A C10A -179.9(5) . . . . ?
C25A O4A C9A C8A -4.9(7) . . . . ?
O1A C8A C9A O4A -1.5(7) . . . . ?
C7A C8A C9A O4A 179.9(4) . . . . ?
O1A C8A C9A C10A 173.2(5) . . . . ?
C7A C8A C9A C10A -5.3(6) . . . . ?
C25B O4B C9B C10B -178.0(5) . . . . ?
C25B O4B C9B C8B 4.1(7) . . . . ?
O3B C8B C9B O4B 2.4(7) . . . . ?
C7B C8B C9B O4B 179.0(4) . . . . ?
O3B C8B C9B C10B -175.3(4) . . . . ?
C7B C8B C9B C10B 1.3(6) . . . . ?
O4A C9A C10A C17A 178.3(3) . . . . ?
C8A C9A C10A C17A 3.2(6) . . . . ?
O4A C9A C10A C11A 1.2(6) . . . . ?
C8A C9A C10A C11A -173.9(4) . . . . ?
O4B C9B C10B C17B -177.2(4) . . . . ?
C8B C9B C10B C17B 0.7(6) . . . . ?
O4B C9B C10B C11B 0.8(6) . . . . ?
C8B C9B C10B C11B 178.7(4) . . . . ?
C26A O10A C13A C12A -6.3(6) . . . . ?
C26A O10A C13A C14A 174.2(4) . . . . ?
C26B O10B C13B C12B 3.6(6) . . . . ?
C26B O10B C13B C14B -175.1(4) . . . . ?
C27A O9A C14A C15A 77.9(5) . . . . ?
C27A O9A C14A C13A -104.0(4) . . . . ?
O10A C13A C14A O9A 4.4(5) . . . . ?
C12A C13A C14A O9A -175.1(3) . . . . ?
O10A C13A C14A C15A -177.5(3) . . . . ?
C12A C13A C14A C15A 3.0(6) . . . . ?
C27B O9B C14B C15B -79.2(5) . . . . ?
C27B O9B C14B C13B 104.5(4) . . . . ?
O10B C13B C14B O9B -5.9(5) . . . . ?
C12B C13B C14B O9B 175.4(3) . . . . ?
O10B C13B C14B C15B 177.8(3) . . . . ?
C12B C13B C14B C15B -1.0(5) . . . . ?
C28A O8A C15A C14A 86.2(4) . . . . ?
C28A O8A C15A C20A -95.1(4) . . . . ?
O9A C14A C15A O8A -3.4(5) . . . . ?
C13A C14A C15A O8A 178.5(3) . . . . ?
O9A C14A C15A C20A 177.9(3) . . . . ?
C13A C14A C15A C20A -0.2(6) . . . . ?
C28B O8B C15B C14B -86.5(4) . . . . ?
C28B O8B C15B C20B 95.3(4) . . . . ?
O9B C14B C15B O8B 4.7(5) . . . . ?
C13B C14B C15B O8B -179.0(3) . . . . ?
O9B C14B C15B C20B -177.2(3) . . . . ?
C13B C14B C15B C20B -0.8(6) . . . . ?
C9A C10A C17A O3A -164.5(4) . . . . ?
C11A C10A C17A O3A 12.7(5) . . . . ?
C9A C10A C17A C6A 21.6(5) . . . . ?
C11A C10A C17A C6A -161.2(3) . . . . ?
C9B C10B C17B O1B 160.3(4) . . . . ?
C11B C10B C17B O1B -17.8(6) . . . . ?
C9B C10B C17B C6B -23.7(6) . . . . ?
C11B C10B C17B C6B 158.2(4) . . . . ?
C4A C18A C19A C1A -2.1(5) . . . . ?
C5A C18A C19A C1A 177.3(3) . . . . ?
C4A C18A C19A C16A 179.4(3) . . . . ?
C5A C18A C19A C16A -1.3(6) . . . . ?
C4B C18B C19B C1B 2.9(5) . . . . ?
C5B C18B C19B C1B -178.1(3) . . . . ?
C4B C18B C19B C16B -179.7(3) . . . . ?
C5B C18B C19B C16B -0.7(6) . . . . ?
O8A C15A C20A C21A 178.2(3) . . . . ?
C14A C15A C20A C21A -3.1(5) . . . . ?
O8A C15A C20A C16A -3.5(5) . . . . ?
C14A C15A C20A C16A 175.2(3) . . . . ?
O8B C15B C20B C21B -178.3(3) . . . . ?
C14B C15B C20B C21B 3.5(5) . . . . ?
O8B C15B C20B C16B 2.7(5) . . . . ?
C14B C15B C20B C16B -175.4(3) . . . . ?
C15A C20A C21A C12A 3.5(5) . . . . ?
C16A C20A C21A C12A -174.6(3) . . . . ?
C15A C20A C21A C11A -170.6(3) . . . . ?
C16A C20A C21A C11A 11.3(6) . . . . ?
C15B C20B C21B C12B -4.5(5) . . . . ?
C16B C20B C21B C12B 174.5(4) . . . . ?
C15B C20B C21B C11B 170.5(4) . . . . ?
C16B C20B C21B C11B -10.5(6) . . . . ?
O5A C2A C1A C19A 179.9(3) . . . . ?
C3A C2A C1A C19A 1.0(6) . . . . ?
C18A C19A C1A C2A 2.2(5) . . . . ?
C16A C19A C1A C2A -179.2(3) . . . . ?
O7B C2B C1B C19B -179.8(3) . . . . ?
C3B C2B C1B C19B -0.7(6) . . . . ?
C18B C19B C1B C2B -2.9(6) . . . . ?
C16B C19B C1B C2B 179.5(3) . . . . ?
O6A C3A C4A O7A -1.7(6) . . . . ?
C2A C3A C4A O7A -179.5(3) . . . . ?
O6A C3A C4A C18A -177.9(3) . . . . ?
C2A C3A C4A C18A 4.3(6) . . . . ?
C19A C18A C4A O7A -177.4(3) . . . . ?
C5A C18A C4A O7A 3.2(5) . . . . ?
C19A C18A C4A C3A -1.1(6) . . . . ?
C5A C18A C4A C3A 179.4(3) . . . . ?
C24B O5B C4B C3B -66.5(5) . . . . ?
C24B O5B C4B C18B 115.7(4) . . . . ?
O6B C3B C4B O5B 0.2(6) . . . . ?
C2B C3B C4B O5B 178.1(3) . . . . ?
O6B C3B C4B C18B 177.8(3) . . . . ?
C2B C3B C4B C18B -4.2(6) . . . . ?
C19B C18B C4B O5B 178.4(3) . . . . ?
C5B C18B C4B O5B -0.7(5) . . . . ?
C19B C18B C4B C3B 0.7(6) . . . . ?
C5B C18B C4B C3B -178.4(4) . . . . ?
C1A C2A O5A C22A 14.5(5) . . . . ?
C3A C2A O5A C22A -166.5(3) . . . . ?
C19A C18A C5A C6A 92.4(4) . . . . ?
C4A C18A C5A C6A -88.3(4) . . . . ?
C19B C18B C5B C6B -92.9(5) . . . . ?
C4B C18B C5B C6B 86.1(4) . . . . ?
C4A C3A O6A C23A 73.0(5) . . . . ?
C2A C3A O6A C23A -109.2(4) . . . . ?
O2A C7A C6A C17A -139.0(4) . . . . ?
C8A C7A C6A C17A 38.8(5) . . . . ?
O2A C7A C6A C5A 99.2(5) . . . . ?
C8A C7A C6A C5A -83.0(4) . . . . ?
O3A C17A C6A C7A 144.5(4) . . . . ?
C10A C17A C6A C7A -41.5(5) . . . . ?
O3A C17A C6A C5A -91.0(4) . . . . ?
C10A C17A C6A C5A 83.0(4) . . . . ?
C18A C5A C6A C7A 47.7(4) . . . . ?
C18A C5A C6A C17A -75.7(4) . . . . ?
O2B C7B C6B C17B 140.2(4) . . . . ?
C8B C7B C6B C17B -39.7(5) . . . . ?
O2B C7B C6B C5B -98.9(5) . . . . ?
C8B C7B C6B C5B 81.2(5) . . . . ?
O1B C17B C6B C7B -142.0(4) . . . . ?
C10B C17B C6B C7B 41.9(5) . . . . ?
O1B C17B C6B C5B 94.6(5) . . . . ?
C10B C17B C6B C5B -81.5(4) . . . . ?
C18B C5B C6B C7B -44.8(5) . . . . ?
C18B C5B C6B C17B 77.2(4) . . . . ?
C3A C4A O7A C24A 70.1(5) . . . . ?
C18A C4A O7A C24A -113.5(4) . . . . ?
C9A C10A C11A C21A -65.2(5) . . . . ?
C17A C10A C11A C21A 117.6(4) . . . . ?
C12A C21A C11A C10A 134.8(4) . . . . ?
C20A C21A C11A C10A -50.9(5) . . . . ?
C9B C10B C11B C21B 63.0(5) . . . . ?
C17B C10B C11B C21B -118.9(4) . . . . ?
C12B C21B C11B C10B -132.9(4) . . . . ?
C20B C21B C11B C10B 51.9(6) . . . . ?
C20A C21A C12A C13A -0.8(6) . . . . ?
C11A C21A C12A C13A 173.7(3) . . . . ?
O10A C13A C12A C21A 178.0(4) . . . . ?
C14A C13A C12A C21A -2.5(6) . . . . ?
O10B C13B C12B C21B -178.6(4) . . . . ?
C14B C13B C12B C21B 0.0(6) . . . . ?
C20B C21B C12B C13B 2.8(6) . . . . ?
C11B C21B C12B C13B -172.6(4) . . . . ?
C21A C20A C16A C19A 88.1(4) . . . . ?
C15A C20A C16A C19A -90.0(4) . . . . ?
C18A C19A C16A C20A -139.4(4) . . . . ?
C1A C19A C16A C20A 42.1(5) . . . . ?
C15B C20B C16B C19B 90.1(4) . . . . ?
C21B C20B C16B C19B -88.9(4) . . . . ?
C1B C19B C16B C20B -41.9(5) . . . . ?
C18B C19B C16B C20B 140.6(4) . . . . ?
