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#$Date: 2025-10-04 08:13:58 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/50/7135053.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_7135053
loop_
_publ_author_name
'Begum, Fathima'
'Bhumannagari, Haripriya'
'Balasubramanian, Sridhar'
'Nayani, Kiranmai'
_publ_section_title
;
 Divergent coupling of ortho-alkynylnaphthols and p-quinone
 monoketals through a Michael addition/intramolecular annulation cascade
 to access benzofuryl β-naphthols.
;
_journal_issue                   77
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15003
_journal_page_last               15006
_journal_paper_doi               10.1039/d5cc02688a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C36 H22 O2'
_chemical_formula_sum            'C36 H22 O2'
_chemical_formula_weight         486.53
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                98.505(5)
_cell_angle_beta                 98.503(5)
_cell_angle_gamma                106.719(5)
_cell_formula_units_Z            4
_cell_length_a                   10.2845(18)
_cell_length_b                   16.121(3)
_cell_length_c                   17.626(3)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.2845
_cell_measurement_theta_min      2.4925
_cell_volume                     2711.5(8)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III C14'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68067
_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         28.313
_diffrn_reflns_theta_min         1.970
_diffrn_source                   'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         13426
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0587P)²+0.5720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7510
_reflns_number_total             13426
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02688a4.cif
_cod_data_source_block           mo_va379_0m_sq
_cod_database_code               7135053
_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   0.984
_shelx_estimated_absorpt_t_max   0.988
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
C1A C 1.04432(19) 0.20967(12) 0.53442(12) 0.0536(5) Uani 1 1 d . . . . .
C2A C 1.1021(2) 0.14245(14) 0.53262(15) 0.0705(6) Uani 1 1 d . . . . .
H2A H 1.130149 0.122756 0.487415 0.085 Uiso 1 1 calc R U . . .
C3A C 1.1195(3) 0.10293(17) 0.59779(19) 0.0889(8) Uani 1 1 d . . . . .
H3A H 1.158747 0.057575 0.595242 0.107 Uiso 1 1 calc R U . . .
C4A C 1.0794(3) 0.13066(18) 0.66438(18) 0.0889(8) Uani 1 1 d . . . . .
H4A H 1.090776 0.103565 0.706841 0.107 Uiso 1 1 calc R U . . .
C5A C 1.0207(2) 0.19974(15) 0.67038(14) 0.0696(6) Uani 1 1 d . . . . .
C6A C 1.0034(2) 0.24062(13) 0.60450(11) 0.0541(5) Uani 1 1 d . . . . .
C7A C 0.94533(19) 0.31130(12) 0.61049(10) 0.0486(4) Uani 1 1 d . . . . .
C8A C 0.9067(2) 0.33963(14) 0.67840(11) 0.0575(5) Uani 1 1 d . . . . .
C9A C 0.9221(3) 0.29785(17) 0.74239(12) 0.0756(7) Uani 1 1 d . . . . .
H9A H 0.893897 0.316419 0.787891 0.091 Uiso 1 1 calc R U . . .
C10A C 0.9774(3) 0.23118(18) 0.73854(14) 0.0812(7) Uani 1 1 d . . . . .
H10A H 0.987340 0.205196 0.781857 0.097 Uiso 1 1 calc R U . . .
C11A C 0.93290(18) 0.34759(11) 0.53918(10) 0.0439(4) Uani 1 1 d . . . . .
C12A C 1.04908(19) 0.35252(11) 0.49547(10) 0.0469(4) Uani 1 1 d . . . . .
H12A H 1.140433 0.386461 0.527801 0.056 Uiso 1 1 calc R U . . .
C13A C 1.03502(19) 0.25484(12) 0.46445(11) 0.0495(4) Uani 1 1 d . . . . .
H13A H 1.115396 0.254507 0.440825 0.059 Uiso 1 1 calc R U . . .
C14A C 0.9048(2) 0.21236(12) 0.39926(11) 0.0496(4) Uani 1 1 d . . . . .
C15A C 0.8750(3) 0.12514(13) 0.36168(14) 0.0699(6) Uani 1 1 d . . . . .
H15A H 0.930116 0.092414 0.379356 0.084 Uiso 1 1 calc R U . . .
C16A C 0.7662(3) 0.08571(15) 0.29899(15) 0.0842(7) Uani 1 1 d . . . . .
H16A H 0.749028 0.027268 0.274684 0.101 Uiso 1 1 calc R U . . .
C17A C 0.6830(3) 0.13276(15) 0.27234(13) 0.0790(7) Uani 1 1 d . . . . .
H17A H 0.608273 0.105955 0.230664 0.095 Uiso 1 1 calc R U . . .
C18A C 0.7108(2) 0.21986(14) 0.30768(11) 0.0614(5) Uani 1 1 d . . . . .
H18A H 0.655268 0.251885 0.289019 0.074 Uiso 1 1 calc R U . . .
C19A C 0.82041(19) 0.26040(12) 0.37071(10) 0.0473(4) Uani 1 1 d . . . . .
C20A C 0.84902(19) 0.35781(11) 0.41116(10) 0.0458(4) Uani 1 1 d . . . . .
C21A C 0.82006(18) 0.35301(11) 0.49397(10) 0.0444(4) Uani 1 1 d . . . . .
C22A C 1.0074(2) 0.39428(11) 0.42949(10) 0.0471(4) Uani 1 1 d . . . . .
C23A C 0.68110(19) 0.33719(13) 0.51307(10) 0.0489(4) Uani 1 1 d . . . . .
C24A C 0.6130(2) 0.25703(15) 0.53022(13) 0.0686(6) Uani 1 1 d . . . . .
H24A H 0.651851 0.211507 0.526031 0.082 Uiso 1 1 calc R U . . .
C25A C 0.4881(3) 0.2443(2) 0.55344(16) 0.0892(8) Uani 1 1 d . . . . .
H25A H 0.442562 0.190062 0.564492 0.107 Uiso 1 1 calc R U . . .
C26A C 0.4299(3) 0.3113(2) 0.56046(14) 0.0865(8) Uani 1 1 d . . . . .
H26A H 0.346311 0.302738 0.577275 0.104 Uiso 1 1 calc R U . . .
C27A C 0.4952(2) 0.3903(2) 0.54269(14) 0.0792(7) Uani 1 1 d . . . . .
H27A H 0.455733 0.435542 0.546913 0.095 Uiso 1 1 calc R U . . .
C28A C 0.6191(2) 0.40303(15) 0.51856(13) 0.0636(5) Uani 1 1 d . . . . .
H28A H 0.662197 0.456743 0.505675 0.076 Uiso 1 1 calc R U . . .
C29A C 0.7791(2) 0.40717(13) 0.36602(11) 0.0533(5) Uani 1 1 d . . . . .
C30A C 0.7184(2) 0.44702(13) 0.33055(11) 0.0551(5) Uani 1 1 d . . . . .
C31A C 0.6334(2) 0.49075(13) 0.29103(11) 0.0542(5) Uani 1 1 d . . . . .
C32A C 0.6893(2) 0.57276(15) 0.27359(13) 0.0682(6) Uani 1 1 d . . . . .
H32A H 0.784862 0.599589 0.284414 0.082 Uiso 1 1 calc R U . . .
C33A C 0.6029(3) 0.61486(18) 0.24002(16) 0.0895(8) Uani 1 1 d . . . . .
H33A H 0.640564 0.670164 0.228462 0.107 Uiso 1 1 calc R U . . .
C34A C 0.4624(3) 0.5757(2) 0.22373(18) 0.1032(10) Uani 1 1 d . . . . .
H34A H 0.404924 0.605032 0.202217 0.124 Uiso 1 1 calc R U . . .
C35A C 0.4064(3) 0.4941(2) 0.23882(18) 0.1018(9) Uani 1 1 d . . . . .
H35A H 0.310833 0.467038 0.226501 0.122 Uiso 1 1 calc R U . . .
C36A C 0.4914(2) 0.45124(17) 0.27249(15) 0.0781(7) Uani 1 1 d . . . . .
H36A H 0.452791 0.395387 0.282735 0.094 Uiso 1 1 calc R U . . .
O1A O 0.85418(18) 0.40784(11) 0.68925(8) 0.0716(4) Uani 1 1 d D . . . .
H1O H 0.859(4) 0.440(2) 0.6551(17) 0.143(14) Uiso 1 1 d D . . . .
O2A O 1.08018(15) 0.44447(9) 0.39738(8) 0.0606(4) Uani 1 1 d . . . . .
C1B C 0.98602(19) 0.70544(12) 0.86113(11) 0.0525(5) Uani 1 1 d . . . . .
C2B C 1.0290(2) 0.64177(14) 0.82101(13) 0.0659(6) Uani 1 1 d . . . . .
H2B H 1.071763 0.653842 0.779162 0.079 Uiso 1 1 calc R U . . .
C3B C 1.0098(3) 0.55910(16) 0.84168(16) 0.0782(7) Uani 1 1 d . . . . .
H3B H 1.040007 0.517188 0.813603 0.094 Uiso 1 1 calc R U . . .
C4B C 0.9475(3) 0.53981(15) 0.90239(16) 0.0751(7) Uani 1 1 d . . . . .
H4B H 0.932719 0.484041 0.914510 0.090 Uiso 1 1 calc R U . . .
C5B C 0.9048(2) 0.60333(14) 0.94741(13) 0.0622(5) Uani 1 1 d . . . . .
C6B C 0.92586(19) 0.68763(12) 0.92736(11) 0.0514(4) Uani 1 1 d . . . . .
C7B C 0.88619(18) 0.75338(12) 0.97433(10) 0.0465(4) Uani 1 1 d . . . . .
C8B C 0.8317(2) 0.73486(14) 1.03876(11) 0.0554(5) Uani 1 1 d . . . . .
C9B C 0.8085(2) 0.65021(16) 1.05684(14) 0.0724(6) Uani 1 1 d . . . . .
H9B H 0.768944 0.637648 1.099654 0.087 Uiso 1 1 calc R U . . .
C10B C 0.8434(3) 0.58672(16) 1.01245(15) 0.0749(6) Uani 1 1 d . . . . .
H10B H 0.826445 0.531134 1.025183 0.090 Uiso 1 1 calc R U . . .
C11B C 0.90902(18) 0.83678(11) 0.94687(10) 0.0438(4) Uani 1 1 d . . . . .
C12B C 1.03603(18) 0.86644(12) 0.91213(10) 0.0476(4) Uani 1 1 d . . . . .
H12B H 1.122569 0.873535 0.948100 0.057 Uiso 1 1 calc R U . . .
C13B C 1.00596(19) 0.79445(12) 0.83719(11) 0.0507(4) Uani 1 1 d . . . . .
H13B H 1.087782 0.807421 0.813212 0.061 Uiso 1 1 calc R U . . .
C14B C 0.88272(19) 0.79771(13) 0.77790(10) 0.0510(4) Uani 1 1 d . . . . .
C15B C 0.8250(2) 0.73050(15) 0.71222(11) 0.0631(5) Uani 1 1 d . . . . .
H15B H 0.859096 0.682944 0.705676 0.076 Uiso 1 1 calc R U . . .
C16B C 0.7172(2) 0.73306(18) 0.65615(12) 0.0753(7) Uani 1 1 d . . . . .
H16B H 0.679480 0.687243 0.612595 0.090 Uiso 1 1 calc R U . . .
C17B C 0.6661(2) 0.8027(2) 0.66461(13) 0.0800(7) Uani 1 1 d . . . . .
H17B H 0.594510 0.804641 0.626567 0.096 Uiso 1 1 calc R U . . .
C18B C 0.7209(2) 0.87014(17) 0.72972(12) 0.0695(6) Uani 1 1 d . . . . .
H18B H 0.686063 0.917423 0.735243 0.083 Uiso 1 1 calc R U . . .
C19B C 0.82725(19) 0.86826(13) 0.78692(10) 0.0521(5) Uani 1 1 d . . . . .
C20B C 0.87131(19) 0.93485(12) 0.86589(11) 0.0495(4) Uani 1 1 d . . . . .
C21B C 0.81493(18) 0.87496(12) 0.92239(10) 0.0443(4) Uani 1 1 d . . . . .
C22B C 1.0267(2) 0.95096(13) 0.89017(10) 0.0502(4) Uani 1 1 d . . . . .
C23B C 0.66441(18) 0.84565(12) 0.92235(10) 0.0464(4) Uani 1 1 d . . . . .
C24B C 0.5986(2) 0.90328(14) 0.95173(12) 0.0596(5) Uani 1 1 d . . . . .
H24B H 0.649763 0.961641 0.974650 0.072 Uiso 1 1 calc R U . . .
C25B C 0.4574(2) 0.87430(17) 0.94708(14) 0.0719(6) Uani 1 1 d . . . . .
H25B H 0.413891 0.913456 0.966966 0.086 Uiso 1 1 calc R U . . .
C26B C 0.3806(2) 0.78917(18) 0.91378(13) 0.0715(6) Uani 1 1 d . . . . .
H26B H 0.285360 0.770405 0.911087 0.086 Uiso 1 1 calc R U . . .
C27B C 0.4441(2) 0.73109(16) 0.88418(14) 0.0704(6) Uani 1 1 d . . . . .
H27B H 0.391847 0.672967 0.861148 0.085 Uiso 1 1 calc R U . . .
C28B C 0.5853(2) 0.75896(14) 0.88862(12) 0.0603(5) Uani 1 1 d . . . . .
H28B H 0.628085 0.719302 0.868826 0.072 Uiso 1 1 calc R U . . .
C29B C 0.8277(2) 1.01353(14) 0.86585(12) 0.0566(5) Uani 1 1 d . . . . .
C30B C 0.7797(2) 1.07274(14) 0.86881(12) 0.0590(5) Uani 1 1 d . . . . .
C31B C 0.7081(2) 1.13758(13) 0.87444(12) 0.0575(5) Uani 1 1 d . . . . .
C32B C 0.7747(2) 1.22484(14) 0.90922(13) 0.0645(5) Uani 1 1 d . . . . .
H32B H 0.870268 1.244619 0.926859 0.077 Uiso 1 1 calc R U . . .
C33B C 0.7001(3) 1.28315(16) 0.91804(16) 0.0818(7) Uani 1 1 d . . . . .
H33B H 0.745800 1.342250 0.941058 0.098 Uiso 1 1 calc R U . . .
C34B C 0.5590(3) 1.2543(2) 0.89300(18) 0.0920(8) Uani 1 1 d . . . . .
H34B H 0.509141 1.293823 0.899561 0.110 Uiso 1 1 calc R U . . .
C35B C 0.4921(3) 1.1688(2) 0.8589(2) 0.1083(10) Uani 1 1 d . . . . .
H35B H 0.396404 1.149490 0.841828 0.130 Uiso 1 1 calc R U . . .
C36B C 0.5654(3) 1.11032(19) 0.84926(18) 0.0925(8) Uani 1 1 d . . . . .
H36B H 0.518628 1.051562 0.825527 0.111 Uiso 1 1 calc R U . . .
O1B O 0.79798(17) 0.79417(11) 1.08876(8) 0.0676(4) Uani 1 1 d D . . . .
H2O H 0.828(3) 0.8511(13) 1.0843(18) 0.120(11) Uiso 1 1 d D . . . .
O2B O 1.12029(15) 1.01693(9) 0.89147(9) 0.0679(4) Uani 1 1 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
C2A C1A C6A 119.09(18) . . ?
C2A C1A C13A 119.91(19) . . ?
C6A C1A C13A 120.83(16) . . ?
C1A C2A C3A 121.3(2) . . ?
C1A C2A H2A 119.3 . . ?
C3A C2A H2A 119.3 . . ?
C4A C3A C2A 120.3(2) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 121.2(2) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
C4A C5A C10A 123.4(2) . . ?
C4A C5A C6A 118.8(2) . . ?
C10A C5A C6A 117.8(2) . . ?
C7A C6A C1A 121.72(16) . . ?
C7A C6A C5A 119.03(19) . . ?
C1A C6A C5A 119.26(18) . . ?
C8A C7A C6A 120.53(17) . . ?
C8A C7A C11A 125.64(17) . . ?
C6A C7A C11A 113.82(16) . . ?
O1A C8A C7A 123.95(17) . . ?
O1A C8A C9A 116.18(19) . . ?
C7A C8A C9A 119.9(2) . . ?
C10A C9A C8A 120.9(2) . . ?
C10A C9A H9A 119.6 . . ?
C8A C9A H9A 119.6 . . ?
C9A C10A C5A 121.8(2) . . ?
C9A C10A H10A 119.1 . . ?
C5A C10A H10A 119.1 . . ?
C21A C11A C7A 129.65(17) . . ?
C21A C11A C12A 111.58(15) . . ?
C7A C11A C12A 115.59(15) . . ?
C22A C12A C11A 101.85(14) . . ?
C22A C12A C13A 110.34(14) . . ?
C11A C12A C13A 104.31(14) . . ?
C22A C12A H12A 113.1 . . ?
C11A C12A H12A 113.1 . . ?
C13A C12A H12A 113.1 . . ?
C1A C13A C14A 116.45(15) . . ?
C1A C13A C12A 108.12(15) . . ?
C14A C13A C12A 109.90(14) . . ?
C1A C13A H13A 107.3 . . ?
C14A C13A H13A 107.3 . . ?
C12A C13A H13A 107.3 . . ?
C15A C14A C19A 117.74(19) . . ?
C15A C14A C13A 119.24(18) . . ?
C19A C14A C13A 122.76(16) . . ?
C16A C15A C14A 121.9(2) . . ?
C16A C15A H15A 119.1 . . ?
C14A C15A H15A 119.1 . . ?
C17A C16A C15A 120.0(2) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 119.7(2) . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A H17A 120.2 . . ?
C17A C18A C19A 120.9(2) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 119.6 . . ?
C18A C19A C14A 119.88(17) . . ?
C18A C19A C20A 120.51(17) . . ?
C14A C19A C20A 119.60(16) . . ?
C29A C20A C22A 115.29(15) . . ?
C29A C20A C21A 116.90(15) . . ?
C22A C20A C21A 100.59(14) . . ?
C29A C20A C19A 114.54(15) . . ?
C22A C20A C19A 102.79(14) . . ?
C21A C20A C19A 104.80(13) . . ?
C11A C21A C23A 126.41(16) . . ?
C11A C21A C20A 108.50(15) . . ?
C23A C21A C20A 123.80(15) . . ?
O2A C22A C12A 128.66(18) . . ?
O2A C22A C20A 127.40(17) . . ?
C12A C22A C20A 103.94(15) . . ?
C24A C23A C28A 118.37(19) . . ?
C24A C23A C21A 120.13(17) . . ?
C28A C23A C21A 121.40(18) . . ?
C25A C24A C23A 120.2(2) . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C24A C25A C26A 120.5(3) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C27A C26A C25A 119.8(2) . . ?
C27A C26A H26A 120.1 . . ?
C25A C26A H26A 120.1 . . ?
C26A C27A C28A 120.0(2) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C23A 121.1(2) . . ?
C27A C28A H28A 119.4 . . ?
C23A C28A H28A 119.4 . . ?
C30A C29A C20A 177.8(2) . . ?
C29A C30A C31A 174.2(2) . . ?
C36A C31A C32A 118.98(19) . . ?
C36A C31A C30A 119.16(19) . . ?
C32A C31A C30A 121.82(19) . . ?
C31A C32A C33A 119.8(2) . . ?
C31A C32A H32A 120.1 . . ?
C33A C32A H32A 120.1 . . ?
C34A C33A C32A 120.4(2) . . ?
C34A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C35A C34A C33A 120.3(2) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C34A C35A C36A 119.9(3) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A C35A 120.5(2) . . ?
C31A C36A H36A 119.7 . . ?
C35A C36A H36A 119.7 . . ?
C8A O1A H1O 117(2) . . ?
C2B C1B C6B 118.76(19) . . ?
C2B C1B C13B 120.82(19) . . ?
C6B C1B C13B 120.39(15) . . ?
C1B C2B C3B 121.5(2) . . ?
C1B C2B H2B 119.2 . . ?
C3B C2B H2B 119.2 . . ?
C4B C3B C2B 120.4(2) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C3B C4B C5B 120.8(2) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B C10B 122.5(2) . . ?
C4B C5B C6B 119.0(2) . . ?
C10B C5B C6B 118.51(19) . . ?
C5B C6B C1B 119.45(17) . . ?
C5B C6B C7B 119.19(18) . . ?
C1B C6B C7B 121.36(17) . . ?
C8B C7B C6B 119.91(17) . . ?
C8B C7B C11B 125.70(16) . . ?
C6B C7B C11B 114.39(16) . . ?
O1B C8B C7B 124.04(18) . . ?
O1B C8B C9B 115.78(19) . . ?
C7B C8B C9B 120.17(19) . . ?
C10B C9B C8B 120.7(2) . . ?
C10B C9B H9B 119.6 . . ?
C8B C9B H9B 119.6 . . ?
C9B C10B C5B 121.4(2) . . ?
C9B C10B H10B 119.3 . . ?
C5B C10B H10B 119.3 . . ?
C21B C11B C7B 128.34(16) . . ?
C21B C11B C12B 110.90(16) . . ?
C7B C11B C12B 116.34(14) . . ?
C22B C12B C11B 102.31(14) . . ?
C22B C12B C13B 109.86(15) . . ?
C11B C12B C13B 103.45(14) . . ?
C22B C12B H12B 113.4 . . ?
C11B C12B H12B 113.4 . . ?
C13B C12B H12B 113.4 . . ?
C1B C13B C14B 114.07(15) . . ?
C1B C13B C12B 108.44(15) . . ?
C14B C13B C12B 110.32(14) . . ?
C1B C13B H13B 107.9 . . ?
C14B C13B H13B 107.9 . . ?
C12B C13B H13B 107.9 . . ?
C15B C14B C19B 118.20(18) . . ?
C15B C14B C13B 119.58(18) . . ?
C19B C14B C13B 122.21(16) . . ?
C16B C15B C14B 121.1(2) . . ?
C16B C15B H15B 119.5 . . ?
C14B C15B H15B 119.5 . . ?
C17B C16B C15B 120.3(2) . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C16B C17B C18B 119.8(2) . . ?
C16B C17B H17B 120.1 . . ?
C18B C17B H17B 120.1 . . ?
C17B C18B C19B 120.8(2) . . ?
C17B C18B H18B 119.6 . . ?
C19B C18B H18B 119.6 . . ?
C18B C19B C14B 119.79(19) . . ?
C18B C19B C20B 120.54(18) . . ?
C14B C19B C20B 119.06(16) . . ?
C29B C20B C22B 116.29(17) . . ?
C29B C20B C19B 115.21(16) . . ?
C22B C20B C19B 104.55(14) . . ?
C29B C20B C21B 116.22(15) . . ?
C22B C20B C21B 100.72(14) . . ?
C19B C20B C21B 101.72(15) . . ?
C11B C21B C23B 127.87(17) . . ?
C11B C21B C20B 109.01(15) . . ?
C23B C21B C20B 119.85(15) . . ?
O2B C22B C12B 128.01(18) . . ?
O2B C22B C20B 127.82(18) . . ?
C12B C22B C20B 104.17(16) . . ?
C24B C23B C28B 118.64(18) . . ?
C24B C23B C21B 121.93(17) . . ?
C28B C23B C21B 119.36(16) . . ?
C25B C24B C23B 120.0(2) . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C26B C25B C24B 120.9(2) . . ?
C26B C25B H25B 119.5 . . ?
C24B C25B H25B 119.5 . . ?
C25B C26B C27B 119.8(2) . . ?
C25B C26B H26B 120.1 . . ?
C27B C26B H26B 120.1 . . ?
C26B C27B C28B 119.9(2) . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C23B 120.62(19) . . ?
C27B C28B H28B 119.7 . . ?
C23B C28B H28B 119.7 . . ?
C30B C29B C20B 172.7(2) . . ?
C29B C30B C31B 173.5(2) . . ?
C32B C31B C36B 118.3(2) . . ?
C32B C31B C30B 122.4(2) . . ?
C36B C31B C30B 119.2(2) . . ?
C31B C32B C33B 120.2(2) . . ?
C31B C32B H32B 119.9 . . ?
C33B C32B H32B 119.9 . . ?
C34B C33B C32B 120.3(2) . . ?
C34B C33B H33B 119.9 . . ?
C32B C33B H33B 119.9 . . ?
C35B C34B C33B 120.2(2) . . ?
C35B C34B H34B 119.9 . . ?
C33B C34B H34B 119.9 . . ?
C34B C35B C36B 120.0(3) . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B C31B 121.0(3) . . ?
C35B C36B H36B 119.5 . . ?
C31B C36B H36B 119.5 . . ?
C8B O1B H2O 117(2) . . ?
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
C1A C2A 1.376(3) . ?
C1A C6A 1.430(3) . ?
C1A C13A 1.527(3) . ?
C2A C3A 1.407(3) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.357(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.409(3) . ?
C4A H4A 0.9300 . ?
C5A C10A 1.416(3) . ?
C5A C6A 1.431(3) . ?
C6A C7A 1.429(3) . ?
C7A C8A 1.372(3) . ?
C7A C11A 1.467(2) . ?
C8A O1A 1.359(3) . ?
C8A C9A 1.409(3) . ?
C9A C10A 1.351(3) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
C11A C21A 1.340(2) . ?
C11A C12A 1.504(2) . ?
C12A C22A 1.497(2) . ?
C12A C13A 1.546(2) . ?
C12A H12A 0.9800 . ?
C13A C14A 1.538(3) . ?
C13A H13A 0.9800 . ?
C14A C15A 1.388(3) . ?
C14A C19A 1.407(3) . ?
C15A C16A 1.376(3) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.374(3) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.378(3) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.387(3) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.550(2) . ?
C20A C29A 1.460(3) . ?
C20A C22A 1.530(3) . ?
C20A C21A 1.541(2) . ?
C21A C23A 1.476(3) . ?
C22A O2A 1.203(2) . ?
C23A C24A 1.382(3) . ?
C23A C28A 1.386(3) . ?
C24A C25A 1.374(3) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.376(4) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.363(4) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.372(3) . ?
C27A H27A 0.9300 . ?
C28A H28A 0.9300 . ?
C29A C30A 1.195(3) . ?
C30A C31A 1.438(3) . ?
C31A C36A 1.381(3) . ?
C31A C32A 1.381(3) . ?
C32A C33A 1.382(3) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.366(4) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.359(4) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.382(3) . ?
C35A H35A 0.9300 . ?
C36A H36A 0.9300 . ?
O1A H1O 0.852(18) . ?
C1B C2B 1.374(3) . ?
C1B C6B 1.428(3) . ?
C1B C13B 1.521(3) . ?
C2B C3B 1.401(3) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.356(4) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.412(3) . ?
C4B H4B 0.9300 . ?
C5B C10B 1.412(3) . ?
C5B C6B 1.419(3) . ?
C6B C7B 1.437(2) . ?
C7B C8B 1.373(3) . ?
C7B C11B 1.463(3) . ?
C8B O1B 1.358(2) . ?
C8B C9B 1.409(3) . ?
C9B C10B 1.358(3) . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
C11B C21B 1.341(2) . ?
C11B C12B 1.508(2) . ?
C12B C22B 1.495(3) . ?
C12B C13B 1.551(2) . ?
C12B H12B 0.9800 . ?
C13B C14B 1.538(3) . ?
C13B H13B 0.9800 . ?
C14B C15B 1.386(3) . ?
C14B C19B 1.411(3) . ?
C15B C16B 1.386(3) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.369(4) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.379(3) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.384(3) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.545(3) . ?
C20B C29B 1.462(3) . ?
C20B C22B 1.526(3) . ?
C20B C21B 1.547(3) . ?
C21B C23B 1.483(3) . ?
C22B O2B 1.207(2) . ?
C23B C24B 1.383(2) . ?
C23B C28B 1.388(3) . ?
C24B C25B 1.378(3) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.361(3) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.372(3) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.378(3) . ?
C27B H27B 0.9300 . ?
C28B H28B 0.9300 . ?
C29B C30B 1.193(3) . ?
C30B C31B 1.442(3) . ?
C31B C32B 1.375(3) . ?
C31B C36B 1.387(3) . ?
C32B C33B 1.379(3) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.371(4) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.350(4) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.373(4) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?
O1B H2O 0.900(17) . ?
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(3) . . . . ?
C13A C1A C2A C3A 176.3(2) . . . . ?
C1A C2A C3A C4A 0.0(4) . . . . ?
C2A C3A C4A C5A -0.6(4) . . . . ?
C3A C4A C5A C10A -179.9(3) . . . . ?
C3A C4A C5A C6A 0.2(4) . . . . ?
C2A C1A C6A C7A 178.78(19) . . . . ?
C13A C1A C6A C7A 3.5(3) . . . . ?
C2A C1A C6A C5A -1.3(3) . . . . ?
C13A C1A C6A C5A -176.60(18) . . . . ?
C4A C5A C6A C7A -179.3(2) . . . . ?
C10A C5A C6A C7A 0.7(3) . . . . ?
C4A C5A C6A C1A 0.8(3) . . . . ?
C10A C5A C6A C1A -179.2(2) . . . . ?
C1A C6A C7A C8A 179.88(19) . . . . ?
C5A C6A C7A C8A 0.0(3) . . . . ?
C1A C6A C7A C11A -0.1(3) . . . . ?
C5A C6A C7A C11A -179.97(18) . . . . ?
C6A C7A C8A O1A 178.21(19) . . . . ?
C11A C7A C8A O1A -1.8(3) . . . . ?
C6A C7A C8A C9A -1.0(3) . . . . ?
C11A C7A C8A C9A 178.92(19) . . . . ?
O1A C8A C9A C10A -177.9(2) . . . . ?
C7A C8A C9A C10A 1.4(4) . . . . ?
C8A C9A C10A C5A -0.7(4) . . . . ?
C4A C5A C10A C9A 179.7(3) . . . . ?
C6A C5A C10A C9A -0.4(4) . . . . ?
C8A C7A C11A C21A -59.1(3) . . . . ?
C6A C7A C11A C21A 120.9(2) . . . . ?
C8A C7A C11A C12A 142.98(19) . . . . ?
C6A C7A C11A C12A -37.1(2) . . . . ?
C21A C11A C12A C22A 20.01(19) . . . . ?
C7A C11A C12A C22A -178.13(15) . . . . ?
C21A C11A C12A C13A -94.83(17) . . . . ?
C7A C11A C12A C13A 67.03(18) . . . . ?
C2A C1A C13A C14A 87.9(2) . . . . ?
C6A C1A C13A C14A -96.9(2) . . . . ?
C2A C1A C13A C12A -147.86(19) . . . . ?
C6A C1A C13A C12A 27.4(2) . . . . ?
C22A C12A C13A C1A -166.52(15) . . . . ?
C11A C12A C13A C1A -57.82(18) . . . . ?
C22A C12A C13A C14A -38.4(2) . . . . ?
C11A C12A C13A C14A 70.26(17) . . . . ?
C1A C13A C14A C15A -58.5(2) . . . . ?
C12A C13A C14A C15A 178.13(17) . . . . ?
C1A C13A C14A C19A 127.44(18) . . . . ?
C12A C13A C14A C19A 4.1(2) . . . . ?
C19A C14A C15A C16A -0.6(3) . . . . ?
C13A C14A C15A C16A -174.9(2) . . . . ?
C14A C15A C16A C17A -0.5(4) . . . . ?
C15A C16A C17A C18A 1.3(4) . . . . ?
C16A C17A C18A C19A -1.1(4) . . . . ?
C17A C18A C19A C14A 0.0(3) . . . . ?
C17A C18A C19A C20A -178.74(19) . . . . ?
C15A C14A C19A C18A 0.8(3) . . . . ?
C13A C14A C19A C18A 174.91(17) . . . . ?
C15A C14A C19A C20A 179.55(17) . . . . ?
C13A C14A C19A C20A -6.3(3) . . . . ?
C18A C19A C20A C29A -15.7(2) . . . . ?
C14A C19A C20A C29A 165.58(16) . . . . ?
C18A C19A C20A C22A -141.50(17) . . . . ?
C14A C19A C20A C22A 39.8(2) . . . . ?
C18A C19A C20A C21A 113.73(18) . . . . ?
C14A C19A C20A C21A -65.0(2) . . . . ?
C7A C11A C21A C23A 11.5(3) . . . . ?
C12A C11A C21A C23A 170.15(16) . . . . ?
C7A C11A C21A C20A -155.82(17) . . . . ?
C12A C11A C21A C20A 2.8(2) . . . . ?
C29A C20A C21A C11A -149.42(16) . . . . ?
C22A C20A C21A C11A -23.81(17) . . . . ?
C19A C20A C21A C11A 82.58(17) . . . . ?
C29A C20A C21A C23A 42.8(2) . . . . ?
C22A C20A C21A C23A 168.42(16) . . . . ?
C19A C20A C21A C23A -85.19(19) . . . . ?
C11A C12A C22A O2A 146.35(18) . . . . ?
C13A C12A C22A O2A -103.3(2) . . . . ?
C11A C12A C22A C20A -34.09(16) . . . . ?
C13A C12A C22A C20A 76.22(17) . . . . ?
C29A C20A C22A O2A -18.4(3) . . . . ?
C21A C20A C22A O2A -145.03(18) . . . . ?
C19A C20A C22A O2A 106.98(19) . . . . ?
C29A C20A C22A C12A 162.09(15) . . . . ?
C21A C20A C22A C12A 35.41(16) . . . . ?
C19A C20A C22A C12A -72.58(15) . . . . ?
C11A C21A C23A C24A -57.4(3) . . . . ?
C20A C21A C23A C24A 108.1(2) . . . . ?
C11A C21A C23A C28A 119.0(2) . . . . ?
C20A C21A C23A C28A -75.5(2) . . . . ?
C28A C23A C24A C25A -1.1(3) . . . . ?
C21A C23A C24A C25A 175.4(2) . . . . ?
C23A C24A C25A C26A -0.5(4) . . . . ?
C24A C25A C26A C27A 1.4(4) . . . . ?
C25A C26A C27A C28A -0.6(4) . . . . ?
C26A C27A C28A C23A -1.1(3) . . . . ?
C24A C23A C28A C27A 2.0(3) . . . . ?
C21A C23A C28A C27A -174.50(19) . . . . ?
C36A C31A C32A C33A 1.7(3) . . . . ?
C30A C31A C32A C33A -175.9(2) . . . . ?
C31A C32A C33A C34A -0.2(4) . . . . ?
C32A C33A C34A C35A -1.4(5) . . . . ?
C33A C34A C35A C36A 1.5(5) . . . . ?
C32A C31A C36A C35A -1.6(4) . . . . ?
C30A C31A C36A C35A 176.0(2) . . . . ?
C34A C35A C36A C31A 0.0(5) . . . . ?
C6B C1B C2B C3B 2.7(3) . . . . ?
C13B C1B C2B C3B -179.19(19) . . . . ?
C1B C2B C3B C4B 0.1(3) . . . . ?
C2B C3B C4B C5B -2.0(4) . . . . ?
C3B C4B C5B C10B -178.1(2) . . . . ?
C3B C4B C5B C6B 1.1(3) . . . . ?
C4B C5B C6B C1B 1.7(3) . . . . ?
C10B C5B C6B C1B -179.12(19) . . . . ?
C4B C5B C6B C7B -178.25(18) . . . . ?
C10B C5B C6B C7B 0.9(3) . . . . ?
C2B C1B C6B C5B -3.5(3) . . . . ?
C13B C1B C6B C5B 178.32(17) . . . . ?
C2B C1B C6B C7B 176.42(17) . . . . ?
C13B C1B C6B C7B -1.7(3) . . . . ?
C5B C6B C7B C8B 1.5(3) . . . . ?
C1B C6B C7B C8B -178.42(18) . . . . ?
C5B C6B C7B C11B -178.33(16) . . . . ?
C1B C6B C7B C11B 1.7(2) . . . . ?
C6B C7B C8B O1B 176.49(17) . . . . ?
C11B C7B C8B O1B -3.7(3) . . . . ?
C6B C7B C8B C9B -3.0(3) . . . . ?
C11B C7B C8B C9B 176.85(19) . . . . ?
O1B C8B C9B C10B -177.5(2) . . . . ?
C7B C8B C9B C10B 2.0(3) . . . . ?
C8B C9B C10B C5B 0.6(4) . . . . ?
C4B C5B C10B C9B 177.2(2) . . . . ?
C6B C5B C10B C9B -2.0(3) . . . . ?
C8B C7B C11B C21B -61.7(3) . . . . ?
C6B C7B C11B C21B 118.1(2) . . . . ?
C8B C7B C11B C12B 144.22(18) . . . . ?
C6B C7B C11B C12B -35.9(2) . . . . ?
C21B C11B C12B C22B 21.05(19) . . . . ?
C7B C11B C12B C22B 179.49(15) . . . . ?
C21B C11B C12B C13B -93.14(17) . . . . ?
C7B C11B C12B C13B 65.30(19) . . . . ?
C2B C1B C13B C14B 91.1(2) . . . . ?
C6B C1B C13B C14B -90.8(2) . . . . ?
C2B C1B C13B C12B -145.54(18) . . . . ?
C6B C1B C13B C12B 32.6(2) . . . . ?
C22B C12B C13B C1B -168.14(15) . . . . ?
C11B C12B C13B C1B -59.51(18) . . . . ?
C22B C12B C13B C14B -42.6(2) . . . . ?
C11B C12B C13B C14B 66.07(18) . . . . ?
C1B C13B C14B C15B -47.7(2) . . . . ?
C12B C13B C14B C15B -170.03(17) . . . . ?
C1B C13B C14B C19B 133.75(18) . . . . ?
C12B C13B C14B C19B 11.4(2) . . . . ?
C19B C14B C15B C16B 1.1(3) . . . . ?
C13B C14B C15B C16B -177.56(18) . . . . ?
C14B C15B C16B C17B 0.3(3) . . . . ?
C15B C16B C17B C18B -0.8(4) . . . . ?
C16B C17B C18B C19B -0.1(4) . . . . ?
C17B C18B C19B C14B 1.5(3) . . . . ?
C17B C18B C19B C20B -169.5(2) . . . . ?
C15B C14B C19B C18B -1.9(3) . . . . ?
C13B C14B C19B C18B 176.65(18) . . . . ?
C15B C14B C19B C20B 169.17(17) . . . . ?
C13B C14B C19B C20B -12.3(3) . . . . ?
C18B C19B C20B C29B -18.8(3) . . . . ?
C14B C19B C20B C29B 170.12(17) . . . . ?
C18B C19B C20B C22B -147.75(19) . . . . ?
C14B C19B C20B C22B 41.2(2) . . . . ?
C18B C19B C20B C21B 107.8(2) . . . . ?
C14B C19B C20B C21B -63.3(2) . . . . ?
C7B C11B C21B C23B 4.9(3) . . . . ?
C12B C11B C21B C23B 160.10(16) . . . . ?
C7B C11B C21B C20B -154.28(17) . . . . ?
C12B C11B C21B C20B 0.9(2) . . . . ?
C29B C20B C21B C11B -148.45(17) . . . . ?
C22B C20B C21B C11B -21.88(18) . . . . ?
C19B C20B C21B C11B 85.60(17) . . . . ?
C29B C20B C21B C23B 50.4(2) . . . . ?
C22B C20B C21B C23B 176.97(15) . . . . ?
C19B C20B C21B C23B -75.55(18) . . . . ?
C11B C12B C22B O2B 145.84(19) . . . . ?
C13B C12B C22B O2B -104.8(2) . . . . ?
C11B C12B C22B C20B -34.02(17) . . . . ?
C13B C12B C22B C20B 75.37(17) . . . . ?
C29B C20B C22B O2B -19.2(3) . . . . ?
C19B C20B C22B O2B 109.0(2) . . . . ?
C21B C20B C22B O2B -145.76(19) . . . . ?
C29B C20B C22B C12B 160.62(15) . . . . ?
C19B C20B C22B C12B -71.13(17) . . . . ?
C21B C20B C22B C12B 34.10(16) . . . . ?
C11B C21B C23B C24B 131.4(2) . . . . ?
C20B C21B C23B C24B -71.3(2) . . . . ?
C11B C21B C23B C28B -51.7(3) . . . . ?
C20B C21B C23B C28B 105.6(2) . . . . ?
C28B C23B C24B C25B -0.1(3) . . . . ?
C21B C23B C24B C25B 176.82(19) . . . . ?
C23B C24B C25B C26B 0.0(3) . . . . ?
C24B C25B C26B C27B -0.1(4) . . . . ?
C25B C26B C27B C28B 0.3(4) . . . . ?
C26B C27B C28B C23B -0.4(3) . . . . ?
C24B C23B C28B C27B 0.3(3) . . . . ?
C21B C23B C28B C27B -176.68(19) . . . . ?
C36B C31B C32B C33B -0.4(3) . . . . ?
C30B C31B C32B C33B -175.5(2) . . . . ?
C31B C32B C33B C34B 0.7(4) . . . . ?
C32B C33B C34B C35B -0.6(4) . . . . ?
C33B C34B C35B C36B 0.1(5) . . . . ?
C34B C35B C36B C31B 0.2(5) . . . . ?
C32B C31B C36B C35B -0.1(4) . . . . ?
C30B C31B C36B C35B 175.2(3) . . . . ?
