#------------------------------------------------------------------------------
#$Date: 2022-01-03 23:45:32 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519255.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_4519255
loop_
_publ_author_name
'Liu, Jiupeng'
'Tang, Shuo'
'Zhao, Mengyao'
'Huai, Jianing'
'Yu, Jingya'
'Zhao, Jingjing'
'Li, Pan'
_publ_section_title
;
 Reactivity of Vinyl Epoxides/Oxetanes/Cyclopropanes toward Arynes: Access
 to Functionalized Phenanthrenes
;
_journal_issue                   51
_journal_name_full               'ACS Omega'
_journal_page_first              35852
_journal_page_last               35865
_journal_paper_doi               10.1021/acsomega.1c06166
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         '2(C24 H22 O)'
_chemical_formula_sum            'C48 H44 O2'
_chemical_formula_weight         652.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.475(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.34(2)
_cell_length_b                   9.228(6)
_cell_length_c                   16.238(11)
_cell_measurement_reflns_used    8915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.299
_cell_measurement_theta_min      2.505
_cell_volume                     3494(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24768
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.374
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1346 before and 0.0655 after correction. The Ratio of minimum to maximum transmission is 0.8789. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0779
_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)+(0.0708P)²+7.5767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5460
_reflns_number_total             6817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c06166_si_002.cif
_cod_data_source_block           m7993_0m_a
_cod_original_cell_volume        3493(4)
_cod_database_code               4519255
_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_max   0.995
_shelx_estimated_absorpt_t_min   0.988
_diffrn_source_source            'Incoatc Ius 3.0 '
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C39(H39), C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32), C34(H34), C36(H36), C37(H37), C43(H43), C44(H44),
 C45(H45), C46(H46), C47(H47)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C38(H38A,H38B,H38C), C41(H41A,H41B,
 H41C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.66804(11) -0.0551(3) 0.80706(15) 0.0392(6) Uani 1 1 d . . . . .
H1 H 0.633908 -0.083370 0.800763 0.059 Uiso 1 1 calc GR . . . .
C1 C 0.53819(14) -0.2948(3) 0.46603(18) 0.0269(7) Uani 1 1 d . . . . .
C2 C 0.49907(14) -0.2307(3) 0.51568(18) 0.0265(7) Uani 1 1 d . . . . .
H2 H 0.459535 -0.252986 0.506837 0.032 Uiso 1 1 calc R . . . .
C3 C 0.51564(13) -0.1335(3) 0.57904(17) 0.0211(6) Uani 1 1 d . . . . .
C4 C 0.47338(13) -0.0674(3) 0.63112(18) 0.0224(6) Uani 1 1 d . . . . .
C5 C 0.41417(14) -0.0934(4) 0.6218(2) 0.0289(7) Uani 1 1 d . . . . .
H5 H 0.400152 -0.159195 0.580666 0.035 Uiso 1 1 calc R . . . .
C6 C 0.37632(14) -0.0255(4) 0.6711(2) 0.0330(8) Uani 1 1 d . . . . .
H6 H 0.336432 -0.044564 0.663583 0.040 Uiso 1 1 calc R . . . .
C7 C 0.39558(14) 0.0715(4) 0.7322(2) 0.0310(7) Uani 1 1 d . . . . .
H7 H 0.368969 0.118817 0.765807 0.037 Uiso 1 1 calc R . . . .
C8 C 0.45302(14) 0.0979(3) 0.74332(19) 0.0275(7) Uani 1 1 d . . . . .
H8 H 0.466146 0.163188 0.785253 0.033 Uiso 1 1 calc R . . . .
C9 C 0.49326(13) 0.0296(3) 0.69345(17) 0.0221(6) Uani 1 1 d . . . . .
C10 C 0.55301(13) 0.0580(3) 0.70495(18) 0.0232(6) Uani 1 1 d . . . . .
H10 H 0.565381 0.122668 0.747639 0.028 Uiso 1 1 calc R . . . .
C11 C 0.59321(12) -0.0030(3) 0.65768(18) 0.0214(6) Uani 1 1 d . . . . .
C12 C 0.57468(13) -0.1013(3) 0.59250(18) 0.0222(6) Uani 1 1 d . . . . .
C13 C 0.61384(14) -0.1664(3) 0.54003(19) 0.0268(7) Uani 1 1 d . . . . .
H13 H 0.653534 -0.144913 0.547580 0.032 Uiso 1 1 calc R . . . .
C14 C 0.59614(14) -0.2598(3) 0.47843(19) 0.0280(7) Uani 1 1 d . . . . .
H14 H 0.623570 -0.301216 0.443819 0.034 Uiso 1 1 calc R . . . .
C15 C 0.51906(16) -0.3998(4) 0.3993(2) 0.0353(8) Uani 1 1 d . . . . .
H15A H 0.478852 -0.426107 0.406166 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.542920 -0.487131 0.403143 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.522943 -0.354470 0.345275 0.053 Uiso 1 1 calc GR . . . .
C16 C 0.65664(13) 0.0372(3) 0.66793(18) 0.0240(6) Uani 1 1 d . . . . .
H16 H 0.678991 -0.048959 0.650247 0.029 Uiso 1 1 calc R . . . .
C17 C 0.67642(14) 0.0702(4) 0.75696(19) 0.0290(7) Uani 1 1 d . . . . .
H17 H 0.653908 0.153415 0.778207 0.035 Uiso 1 1 calc R . . . .
C18 C 0.73986(15) 0.1050(4) 0.7641(2) 0.0382(8) Uani 1 1 d . . . . .
H18A H 0.752485 0.108786 0.822395 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.746767 0.199064 0.738291 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.761391 0.029709 0.736169 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.66915(13) 0.1589(3) 0.60867(19) 0.0256(6) Uani 1 1 d . . . . .
C20 C 0.64045(14) 0.2905(4) 0.6125(2) 0.0309(7) Uani 1 1 d . . . . .
H20 H 0.614785 0.307459 0.655279 0.037 Uiso 1 1 calc R . . . .
C21 C 0.64900(16) 0.3970(4) 0.5543(2) 0.0384(8) Uani 1 1 d . . . . .
H21 H 0.629482 0.487013 0.557813 0.046 Uiso 1 1 calc R . . . .
C22 C 0.70762(14) 0.1394(4) 0.5466(2) 0.0325(7) Uani 1 1 d . . . . .
H22 H 0.728806 0.051635 0.544411 0.039 Uiso 1 1 calc R . . . .
C23 C 0.71557(16) 0.2451(4) 0.4881(2) 0.0413(9) Uani 1 1 d . . . . .
H23 H 0.741648 0.229548 0.445647 0.050 Uiso 1 1 calc R . . . .
C24 C 0.68549(16) 0.3737(4) 0.4915(2) 0.0405(9) Uani 1 1 d . . . . .
H24 H 0.690032 0.445759 0.450583 0.049 Uiso 1 1 calc R . . . .
O2 O 0.83037(11) 0.4497(3) 0.77399(16) 0.0428(6) Uani 1 1 d . . . . .
H2A H 0.860985 0.408704 0.761708 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.95849(14) 0.2025(3) 0.4535(2) 0.0291(7) Uani 1 1 d . . . . .
C26 C 0.99717(14) 0.2611(3) 0.51079(19) 0.0266(7) Uani 1 1 d . . . . .
H26 H 1.036230 0.232415 0.509679 0.032 Uiso 1 1 calc R . . . .
C27 C 0.98127(13) 0.3614(3) 0.57078(18) 0.0229(6) Uani 1 1 d . . . . .
C28 C 1.02293(13) 0.4235(3) 0.62949(18) 0.0238(6) Uani 1 1 d . . . . .
C29 C 1.08185(14) 0.3876(4) 0.6311(2) 0.0299(7) Uani 1 1 d . . . . .
H29 H 1.095279 0.318306 0.593175 0.036 Uiso 1 1 calc R . . . .
C30 C 1.11983(15) 0.4516(4) 0.6865(2) 0.0352(8) Uani 1 1 d . . . . .
H30 H 1.159229 0.425654 0.686744 0.042 Uiso 1 1 calc R . . . .
C31 C 1.10147(15) 0.5544(4) 0.7427(2) 0.0342(8) Uani 1 1 d . . . . .
H31 H 1.128267 0.599530 0.780234 0.041 Uiso 1 1 calc R . . . .
C32 C 1.04447(14) 0.5896(4) 0.74323(19) 0.0306(7) Uani 1 1 d . . . . .
H32 H 1.031832 0.658328 0.782033 0.037 Uiso 1 1 calc R . . . .
C33 C 1.00429(13) 0.5256(3) 0.68724(18) 0.0255(7) Uani 1 1 d . . . . .
C34 C 0.94460(13) 0.5610(3) 0.68855(18) 0.0256(7) Uani 1 1 d . . . . .
H34 H 0.932473 0.628158 0.728581 0.031 Uiso 1 1 calc R . . . .
C35 C 0.90460(13) 0.5030(3) 0.63520(18) 0.0250(6) Uani 1 1 d . . . . .
C36 C 0.88379(14) 0.3436(3) 0.5130(2) 0.0287(7) Uani 1 1 d . . . . .
H36 H 0.844678 0.372278 0.512348 0.034 Uiso 1 1 calc R . . . .
C37 C 0.90101(14) 0.2472(3) 0.4555(2) 0.0296(7) Uani 1 1 d . . . . .
H37 H 0.873671 0.209556 0.416083 0.035 Uiso 1 1 calc R . . . .
C38 C 0.97686(17) 0.0954(4) 0.3909(2) 0.0383(8) Uani 1 1 d . . . . .
H38A H 0.980721 0.144208 0.337866 0.057 Uiso 1 1 calc GR . . . .
H38B H 0.948072 0.018346 0.384826 0.057 Uiso 1 1 calc GR . . . .
H38C H 1.013834 0.053211 0.409049 0.057 Uiso 1 1 calc GR . . . .
C39 C 0.84157(13) 0.5460(3) 0.6363(2) 0.0268(7) Uani 1 1 d . . . . .
H39 H 0.818926 0.461505 0.614200 0.032 Uiso 1 1 calc R . . . .
C40 C 0.82112(14) 0.5755(4) 0.7226(2) 0.0325(7) Uani 1 1 d . . . . .
H40 H 0.842701 0.659734 0.747242 0.039 Uiso 1 1 calc R . . . .
C41 C 0.75760(15) 0.6058(5) 0.7225(2) 0.0417(9) Uani 1 1 d . . . . .
H41A H 0.736466 0.522412 0.699352 0.063 Uiso 1 1 calc GR . . . .
H41B H 0.748776 0.691905 0.689050 0.063 Uiso 1 1 calc GR . . . .
H41C H 0.746278 0.622593 0.779167 0.063 Uiso 1 1 calc GR . . . .
C42 C 0.82944(13) 0.6715(3) 0.57758(19) 0.0264(7) Uani 1 1 d . . . . .
C43 C 0.78982(14) 0.6569(4) 0.5114(2) 0.0355(8) Uani 1 1 d . . . . .
H43 H 0.768982 0.568948 0.504778 0.043 Uiso 1 1 calc R . . . .
C44 C 0.78025(16) 0.7666(4) 0.4556(2) 0.0417(9) Uani 1 1 d . . . . .
H44 H 0.752698 0.754328 0.411338 0.050 Uiso 1 1 calc R . . . .
C45 C 0.81047(16) 0.8949(4) 0.4634(2) 0.0407(9) Uani 1 1 d . . . . .
H45 H 0.805156 0.969749 0.423585 0.049 Uiso 1 1 calc R . . . .
C46 C 0.84862(16) 0.9125(4) 0.5302(2) 0.0388(8) Uani 1 1 d . . . . .
H46 H 0.868407 1.001807 0.537591 0.047 Uiso 1 1 calc R . . . .
C47 C 0.85833(14) 0.8024(4) 0.5862(2) 0.0315(7) Uani 1 1 d . . . . .
H47 H 0.885100 0.816133 0.631288 0.038 Uiso 1 1 calc R . . . .
C48 C 0.92252(13) 0.4019(3) 0.57338(18) 0.0237(6) 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
C17 O1 H1 109.5 . . ?
C2 C1 C14 118.6(3) . . ?
C2 C1 C15 120.9(3) . . ?
C14 C1 C15 120.5(3) . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.3(3) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 C12 118.8(3) . . ?
C12 C3 C4 120.0(3) . . ?
C5 C4 C3 123.5(3) . . ?
C5 C4 C9 118.4(3) . . ?
C9 C4 C3 118.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 119.1(3) . . ?
C4 C9 C10 120.0(3) . . ?
C8 C9 C10 120.9(3) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.1(3) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 C16 121.8(3) . . ?
C12 C11 C16 119.3(3) . . ?
C3 C12 C11 120.2(3) . . ?
C13 C12 C3 117.9(3) . . ?
C13 C12 C11 121.9(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C1 C14 H14 119.7 . . ?
C13 C14 C1 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16 106.9 . . ?
C11 C16 C17 113.8(2) . . ?
C17 C16 H16 106.9 . . ?
C19 C16 C11 108.9(2) . . ?
C19 C16 H16 106.9 . . ?
C19 C16 C17 113.2(3) . . ?
O1 C17 C16 109.5(3) . . ?
O1 C17 H17 109.7 . . ?
O1 C17 C18 106.6(3) . . ?
C16 C17 H17 109.7 . . ?
C18 C17 C16 111.6(3) . . ?
C18 C17 H17 109.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 120.9(3) . . ?
C20 C19 C22 118.2(3) . . ?
C22 C19 C16 120.8(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C24 C21 C20 120.5(4) . . ?
C24 C21 H21 119.8 . . ?
C19 C22 H22 119.4 . . ?
C23 C22 C19 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C21 C24 C23 119.9(3) . . ?
C21 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C40 O2 H2A 109.5 . . ?
C26 C25 C37 117.8(3) . . ?
C26 C25 C38 121.3(3) . . ?
C37 C25 C38 120.8(3) . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C27 122.8(3) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 C48 118.5(3) . . ?
C48 C27 C28 119.7(3) . . ?
C29 C28 C27 122.9(3) . . ?
C33 C28 C27 118.9(3) . . ?
C33 C28 C29 118.1(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C34 119.4(3) . . ?
C32 C33 C28 119.6(3) . . ?
C32 C33 C34 121.1(3) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 122.9(3) . . ?
C35 C34 H34 118.5 . . ?
C34 C35 C39 121.8(3) . . ?
C34 C35 C48 119.1(3) . . ?
C48 C35 C39 119.0(3) . . ?
C37 C36 H36 119.1 . . ?
C37 C36 C48 121.7(3) . . ?
C48 C36 H36 119.1 . . ?
C25 C37 H37 119.4 . . ?
C36 C37 C25 121.2(3) . . ?
C36 C37 H37 119.4 . . ?
C25 C38 H38A 109.5 . . ?
C25 C38 H38B 109.5 . . ?
C25 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39 106.7 . . ?
C40 C39 C35 113.5(3) . . ?
C40 C39 H39 106.7 . . ?
C42 C39 C35 110.2(2) . . ?
C42 C39 H39 106.7 . . ?
C42 C39 C40 112.6(3) . . ?
O2 C40 C39 110.1(3) . . ?
O2 C40 H40 109.5 . . ?
O2 C40 C41 105.8(3) . . ?
C39 C40 H40 109.5 . . ?
C41 C40 C39 112.3(3) . . ?
C41 C40 H40 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C39 120.7(3) . . ?
C47 C42 C39 121.6(3) . . ?
C47 C42 C43 117.7(3) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.7(3) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.7(3) . . ?
C46 C47 H47 119.6 . . ?
C27 C48 C35 119.9(3) . . ?
C36 C48 C27 117.9(3) . . ?
C36 C48 C35 122.2(3) . . ?
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 H1 0.8400 . ?
O1 C17 1.433(4) . ?
C1 C2 1.377(4) . ?
C1 C14 1.396(5) . ?
C1 C15 1.506(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(4) . ?
C3 C4 1.460(4) . ?
C3 C12 1.417(4) . ?
C4 C5 1.404(4) . ?
C4 C9 1.414(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(4) . ?
C9 C10 1.423(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(4) . ?
C11 C12 1.446(4) . ?
C11 C16 1.528(4) . ?
C12 C13 1.410(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.529(4) . ?
C16 C19 1.515(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.514(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.390(5) . ?
C19 C22 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9500 . ?
C21 C24 1.373(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9500 . ?
O2 H2A 0.8400 . ?
O2 C40 1.440(4) . ?
C25 C26 1.378(5) . ?
C25 C37 1.405(5) . ?
C25 C38 1.494(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.405(4) . ?
C27 C28 1.450(4) . ?
C27 C48 1.423(4) . ?
C28 C29 1.413(5) . ?
C28 C33 1.411(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(5) . ?
C33 C34 1.432(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.356(4) . ?
C35 C39 1.524(4) . ?
C35 C48 1.445(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(5) . ?
C36 C48 1.412(4) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.524(4) . ?
C39 C42 1.519(4) . ?
C40 H40 1.0000 . ?
C40 C41 1.508(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.394(5) . ?
C42 C47 1.387(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(5) . ?
C47 H47 0.9500 . ?
