#------------------------------------------------------------------------------
#$Date: 2020-12-09 02:51:53 +0100 (Wed 09 de Dec de 2020) $
#$Revision: 259670 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/75/7127516.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_7127516
loop_
_publ_author_name
'Yao, Liangliang'
'Fang, Bo'
'Hu, Qiong'
'Lei, Yu'
'Bao, Li'
'Hu, Yimin'
_publ_section_title
;
 Phenanthrenes/dihydrophenanthrenes: the selectivity controlled by
 different benzynes and allenes.
;
_journal_issue                   96
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15185
_journal_page_last               15188
_journal_paper_doi               10.1039/d0cc06300b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C41 H36 O6'
_chemical_formula_weight         624.70
_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-2018/1
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.695(2)
_cell_angle_beta                 99.325(2)
_cell_angle_gamma                108.280(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6620(3)
_cell_length_b                   11.8573(5)
_cell_length_c                   17.3792(7)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.03
_cell_volume                     1645.59(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58207
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.931
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0793P)²+0.9498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4440
_reflns_number_total             5775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06300b2.cif
_cod_data_source_block           mo_20180620e_0m
_cod_database_code               7127516
_shelx_shelxl_version_number     2018/1
_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   0.980
_shelx_estimated_absorpt_t_max   0.983
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
C1 C 0.2084(9) 0.8034(6) 0.4626(4) 0.177(3) Uani 1 1 d . . . . .
H1A H 0.185151 0.870259 0.443346 0.265 Uiso 1 1 calc R U . . .
H1B H 0.151166 0.783172 0.504698 0.265 Uiso 1 1 calc R U . . .
H1C H 0.171448 0.735123 0.420314 0.265 Uiso 1 1 calc R U . . .
C2 C 0.3880(9) 0.8366(6) 0.4925(3) 0.150(2) Uani 1 1 d . . . . .
H2A H 0.410927 0.774580 0.519486 0.180 Uiso 1 1 calc R U . . .
H2B H 0.429105 0.912017 0.530059 0.180 Uiso 1 1 calc R U . . .
C3 C 1.1149(8) 1.0532(6) 0.3388(4) 0.0956(17) Uani 0.816(7) 1 d D U P A 1
H3A H 1.153101 0.985615 0.340025 0.143 Uiso 0.816(7) 1 calc R U P A 1
H3B H 1.208740 1.126680 0.350638 0.143 Uiso 0.816(7) 1 calc R U P A 1
H3C H 1.050032 1.046473 0.287067 0.143 Uiso 0.816(7) 1 calc R U P A 1
C4 C 1.0112(5) 1.0547(3) 0.3984(3) 0.0742(12) Uani 0.816(7) 1 d D U P A 1
H4A H 1.081284 1.075236 0.451067 0.089 Uiso 0.816(7) 1 calc R U P A 1
H4B H 0.960929 1.116519 0.392305 0.089 Uiso 0.816(7) 1 calc R U P A 1
C3' C 1.157(5) 1.071(4) 0.389(3) 0.23(3) Uani 0.184(7) 1 d D . P A 2
H3'1 H 1.220069 1.155775 0.395653 0.347 Uiso 0.184(7) 1 calc R U P A 2
H3'2 H 1.222518 1.024456 0.373387 0.347 Uiso 0.184(7) 1 calc R U P A 2
H3'3 H 1.127860 1.053515 0.438478 0.347 Uiso 0.184(7) 1 calc R U P A 2
C4' C 1.004(3) 1.042(3) 0.328(2) 0.18(2) Uani 0.184(7) 1 d D . P A 2
H4'1 H 0.953410 1.102944 0.336682 0.218 Uiso 0.184(7) 1 calc R U P A 2
H4'2 H 1.033074 1.042574 0.276240 0.218 Uiso 0.184(7) 1 calc R U P A 2
C5 C 1.2263(5) 0.4729(4) 0.4824(2) 0.0926(11) Uani 1 1 d . . . . .
H5A H 1.237795 0.555099 0.501238 0.139 Uiso 1 1 calc R U . . .
H5B H 1.322256 0.456370 0.507249 0.139 Uiso 1 1 calc R U . . .
H5C H 1.128438 0.419730 0.494980 0.139 Uiso 1 1 calc R U . . .
C6 C 1.2116(3) 0.4537(3) 0.39556(19) 0.0751(8) Uani 1 1 d . . . . .
H6A H 1.315428 0.500719 0.383251 0.090 Uiso 1 1 calc R U . . .
H6B H 1.191357 0.369157 0.376024 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5631(4) 0.7834(2) 0.41398(17) 0.0612(7) Uani 1 1 d . . . . .
C8 C 0.6186(3) 0.7901(2) 0.33511(14) 0.0493(6) Uani 1 1 d . . . . .
C9 C 0.7423(4) 0.9161(2) 0.33964(18) 0.0627(7) Uani 1 1 d D . . . .
C10 C 0.4670(3) 0.7616(2) 0.26650(15) 0.0518(6) Uani 1 1 d . . . . .
H10A H 0.378054 0.783134 0.284590 0.062 Uiso 1 1 calc R U . . .
H10B H 0.497246 0.804186 0.223813 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4171(3) 0.62783(19) 0.24057(13) 0.0424(5) Uani 1 1 d . . . . .
C12 C 0.2638(3) 0.5504(2) 0.19630(12) 0.0426(5) Uani 1 1 d . . . . .
C13 C 0.2370(3) 0.4256(2) 0.17683(12) 0.0420(5) Uani 1 1 d . . . . .
C14 C 0.3659(3) 0.38193(19) 0.20277(13) 0.0418(5) Uani 1 1 d . . . . .
C15 C 0.5186(3) 0.4612(2) 0.25209(13) 0.0414(5) Uani 1 1 d . . . . .
C16 C 0.5430(3) 0.58491(19) 0.26883(12) 0.0416(5) Uani 1 1 d . . . . .
C17 C 0.6915(3) 0.6882(2) 0.31686(14) 0.0485(6) Uani 1 1 d . . . . .
H17A H 0.777516 0.712520 0.286647 0.058 Uiso 1 1 calc R U . . .
H17B H 0.737582 0.666447 0.365312 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1329(3) 0.5977(2) 0.17420(13) 0.0464(5) Uani 1 1 d . . . . .
C19 C 0.0245(3) 0.6378(2) 0.15664(14) 0.0494(6) Uani 1 1 d . . . . .
C20 C -0.1096(3) 0.6809(2) 0.13283(14) 0.0506(6) Uani 1 1 d . . . . .
C21 C -0.0820(4) 0.8036(3) 0.13980(19) 0.0721(8) Uani 1 1 d . . . . .
H21 H 0.024251 0.858883 0.160495 0.086 Uiso 1 1 calc R U . . .
C22 C -0.2122(6) 0.8436(4) 0.1160(2) 0.1013(13) Uani 1 1 d . . . . .
H22 H -0.193778 0.925997 0.120824 0.122 Uiso 1 1 calc R U . . .
C23 C -0.3666(6) 0.7637(6) 0.0857(2) 0.1088(16) Uani 1 1 d . . . . .
H23 H -0.453250 0.791797 0.069417 0.131 Uiso 1 1 calc R U . . .
C24 C -0.3975(4) 0.6429(5) 0.0785(2) 0.0983(13) Uani 1 1 d . . . . .
H24 H -0.504427 0.588963 0.057464 0.118 Uiso 1 1 calc R U . . .
C25 C -0.2682(4) 0.6001(3) 0.10279(17) 0.0721(8) Uani 1 1 d . . . . .
H25 H -0.288713 0.517604 0.098769 0.087 Uiso 1 1 calc R U . . .
C26 C 0.0662(3) 0.3442(2) 0.13684(13) 0.0446(5) Uani 1 1 d . . . . .
C27 C -0.0090(3) 0.3532(2) 0.06155(15) 0.0574(6) Uani 1 1 d . . . . .
H27 H 0.050309 0.408190 0.033818 0.069 Uiso 1 1 calc R U . . .
C28 C -0.1703(4) 0.2811(3) 0.02810(18) 0.0738(8) Uani 1 1 d . . . . .
H28 H -0.218993 0.287199 -0.022302 0.089 Uiso 1 1 calc R U . . .
C29 C -0.2603(4) 0.1998(3) 0.0687(2) 0.0767(9) Uani 1 1 d . . . . .
H29 H -0.369540 0.151647 0.045987 0.092 Uiso 1 1 calc R U . . .
C30 C -0.1875(3) 0.1905(3) 0.14285(19) 0.0674(7) Uani 1 1 d . . . . .
H30 H -0.248020 0.136065 0.170562 0.081 Uiso 1 1 calc R U . . .
C31 C -0.0255(3) 0.2612(2) 0.17645(15) 0.0523(6) Uani 1 1 d . . . . .
H31 H 0.023010 0.253063 0.226367 0.063 Uiso 1 1 calc R U . . .
C32 C 0.3510(3) 0.2529(2) 0.17989(14) 0.0461(5) Uani 1 1 d . . . . .
C33 C 0.2632(3) 0.1824(2) 0.10634(16) 0.0567(6) Uani 1 1 d . . . . .
H33 H 0.208848 0.215349 0.069271 0.068 Uiso 1 1 calc R U . . .
C34 C 0.2563(4) 0.0640(3) 0.0881(2) 0.0712(8) Uani 1 1 d . . . . .
H34 H 0.197366 0.017659 0.038941 0.085 Uiso 1 1 calc R U . . .
C35 C 0.3363(4) 0.0147(2) 0.1423(2) 0.0748(9) Uani 1 1 d . . . . .
H35 H 0.329589 -0.065418 0.130359 0.090 Uiso 1 1 calc R U . . .
C36 C 0.4261(3) 0.0834(2) 0.2141(2) 0.0656(7) Uani 1 1 d . . . . .
H36 H 0.480833 0.049614 0.250423 0.079 Uiso 1 1 calc R U . . .
C37 C 0.4364(3) 0.2034(2) 0.23321(16) 0.0523(6) Uani 1 1 d . . . . .
C38 C 0.5451(3) 0.2841(2) 0.30855(15) 0.0544(6) Uani 1 1 d . . . . .
H38A H 0.624323 0.248478 0.331508 0.065 Uiso 1 1 calc R U . . .
H38B H 0.477599 0.293676 0.346569 0.065 Uiso 1 1 calc R U . . .
C39 C 0.6366(3) 0.4060(2) 0.28980(13) 0.0447(5) Uani 1 1 d . . . . .
C40 C 0.8010(3) 0.4581(2) 0.30457(14) 0.0488(6) Uani 1 1 d . . . . .
H40 H 0.842680 0.531269 0.287763 0.059 Uiso 1 1 calc R U . . .
C41 C 0.9229(3) 0.4099(2) 0.34532(15) 0.0527(6) Uani 1 1 d . . . . .
O1 O 0.5931(5) 0.7271(3) 0.45991(18) 0.1401(13) Uani 1 1 d . . . . .
O2 O 0.4717(4) 0.8496(3) 0.42485(16) 0.1292(12) Uani 1 1 d . . . . .
O3 O 0.7211(4) 0.9863(3) 0.2967(3) 0.1013(16) Uani 0.816(7) 1 d D . P A 1
O4 O 0.8805(3) 0.9382(2) 0.39044(19) 0.0668(9) Uani 0.816(7) 1 d D U P A 1
O3' O 0.696(2) 0.9969(12) 0.3646(17) 0.140(9) Uani 0.184(7) 1 d D . P A 2
O4' O 0.8849(18) 0.9231(11) 0.3288(19) 0.135(10) Uani 0.184(7) 1 d D . P A 2
O5 O 0.8954(2) 0.31422(18) 0.36661(14) 0.0787(6) Uani 1 1 d . . . . .
O6 O 1.0762(2) 0.48877(17) 0.35571(11) 0.0656(5) 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
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 . . ?
C1 C2 O2 108.6(5) . . ?
C1 C2 H2A 110.0 . . ?
O2 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
O2 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 C3 111.8(4) . . ?
O4 C4 H4A 109.2 . . ?
C3 C4 H4A 109.3 . . ?
O4 C4 H4B 109.2 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C4' C3' H3'1 109.5 . . ?
C4' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C4' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
O4' C4' C3' 111.7(18) . . ?
O4' C4' H4'1 109.3 . . ?
C3' C4' H4'1 109.3 . . ?
O4' C4' H4'2 109.3 . . ?
C3' C4' H4'2 109.2 . . ?
H4'1 C4' H4'2 107.9 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O6 C6 C5 111.3(3) . . ?
O6 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
O6 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 O2 121.3(3) . . ?
O1 C7 C8 126.7(3) . . ?
O2 C7 C8 112.0(2) . . ?
C9 C8 C7 108.6(2) . . ?
C9 C8 C10 111.0(2) . . ?
C7 C8 C10 110.4(2) . . ?
C9 C8 C17 113.1(2) . . ?
C7 C8 C17 109.2(2) . . ?
C10 C8 C17 104.47(18) . . ?
O3' C9 O4' 128.0(10) . . ?
O3 C9 O4 122.5(3) . . ?
O3' C9 C8 113.9(8) . . ?
O3 C9 C8 124.4(3) . . ?
O4' C9 C8 117.2(6) . . ?
O4 C9 C8 112.9(2) . . ?
C11 C10 C8 103.12(18) . . ?
C11 C10 H10A 111.1 . . ?
C8 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C8 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C16 C11 C12 121.5(2) . . ?
C16 C11 C10 111.63(19) . . ?
C12 C11 C10 126.88(19) . . ?
C11 C12 C13 119.67(19) . . ?
C11 C12 C18 119.3(2) . . ?
C13 C12 C18 120.9(2) . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 C26 122.54(19) . . ?
C12 C13 C26 117.87(19) . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 C32 122.3(2) . . ?
C15 C14 C32 117.33(19) . . ?
C16 C15 C14 118.91(19) . . ?
C16 C15 C39 123.2(2) . . ?
C14 C15 C39 117.55(19) . . ?
C11 C16 C15 120.1(2) . . ?
C11 C16 C17 109.72(19) . . ?
C15 C16 C17 130.13(19) . . ?
C16 C17 C8 103.39(18) . . ?
C16 C17 H17A 111.1 . . ?
C8 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
C8 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
C19 C18 C12 179.3(3) . . ?
C18 C19 C20 177.3(3) . . ?
C25 C20 C21 119.3(2) . . ?
C25 C20 C19 120.0(2) . . ?
C21 C20 C19 120.6(2) . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 119.6(3) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C31 C26 C27 118.3(2) . . ?
C31 C26 C13 119.7(2) . . ?
C27 C26 C13 121.9(2) . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.8(2) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C37 C32 C33 118.8(2) . . ?
C37 C32 C14 117.9(2) . . ?
C33 C32 C14 123.3(2) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 119.7(2) . . ?
C32 C37 C38 118.3(2) . . ?
C36 C37 C38 122.0(2) . . ?
C37 C38 C39 108.8(2) . . ?
C37 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C15 123.6(2) . . ?
C40 C39 C38 125.2(2) . . ?
C15 C39 C38 111.24(19) . . ?
C39 C40 C41 125.6(2) . . ?
C39 C40 H40 117.2 . . ?
C41 C40 H40 117.2 . . ?
O5 C41 O6 122.5(2) . . ?
O5 C41 C40 127.4(2) . . ?
O6 C41 C40 110.1(2) . . ?
C7 O2 C2 117.5(3) . . ?
C9 O4 C4 118.0(3) . . ?
C9 O4' C4' 118.9(18) . . ?
C41 O6 C6 116.6(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
C1 C2 1.466(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.477(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.478(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O4 1.461(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3' C4' 1.473(19) . ?
C3' H3'1 0.9601 . ?
C3' H3'2 0.9601 . ?
C3' H3'3 0.9601 . ?
C4' O4' 1.466(16) . ?
C4' H4'1 0.9700 . ?
C4' H4'2 0.9700 . ?
C5 C6 1.478(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 O6 1.462(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.147(3) . ?
C7 O2 1.297(4) . ?
C7 C8 1.527(4) . ?
C8 C9 1.525(4) . ?
C8 C10 1.543(3) . ?
C8 C17 1.554(3) . ?
C9 O3' 1.210(12) . ?
C9 O3 1.217(4) . ?
C9 O4' 1.258(13) . ?
C9 O4 1.299(4) . ?
C10 C11 1.499(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.387(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.414(3) . ?
C12 C18 1.434(3) . ?
C13 C14 1.404(3) . ?
C13 C26 1.490(3) . ?
C14 C15 1.426(3) . ?
C14 C32 1.494(3) . ?
C15 C16 1.402(3) . ?
C15 C39 1.485(3) . ?
C16 C17 1.509(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.193(3) . ?
C19 C20 1.430(3) . ?
C20 C25 1.379(4) . ?
C20 C21 1.386(4) . ?
C21 C22 1.378(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.358(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.385(3) . ?
C26 C27 1.395(3) . ?
C27 C28 1.376(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.388(3) . ?
C32 C33 1.396(3) . ?
C33 C34 1.384(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.369(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.503(4) . ?
C38 C39 1.516(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.329(3) . ?
C40 C41 1.475(3) . ?
C40 H40 0.9300 . ?
C41 O5 1.199(3) . ?
C41 O6 1.332(3) . ?
