#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:03:25 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268510 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128465.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_7128465
loop_
_publ_author_name
'Stefkova, Katarina'
'Heard, Matthew J.'
'Dasgupta, Ayan'
'Melen, Rebecca L.'
_publ_section_title
;
 Borane catalysed cyclopropenation of arylacetylenes.
;
_journal_issue                   55
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6736
_journal_page_last               6739
_journal_paper_doi               10.1039/d1cc01856f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C25 H18 O2'
_chemical_formula_weight         350.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-03-24 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.0464(11)
_cell_length_b                   18.2137(8)
_cell_length_c                   7.6051(4)
_cell_measurement_reflns_used    5478
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.8020
_cell_measurement_theta_min      4.1300
_cell_volume                     3607.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            34640
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.677
_diffrn_reflns_theta_min         4.173
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 1819 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0517
_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)+(0.0512P)²+0.7851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                5412
_reflns_number_total             7272
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01856f2.cif
_cod_data_source_block           rm2112c1
_cod_depositor_comments
'Adding full bibliography for 7128464--7128465.cif.'
_cod_database_code               7128465
_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   0.884
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
C1 C 0.62592(16) 0.9423(2) 0.9776(6) 0.0359(9) Uani 1 1 d . . . . .
C2 C 0.64845(16) 1.0022(2) 1.0667(6) 0.0395(9) Uani 1 1 d . . . . .
H2 H 0.683177 0.999138 1.104157 0.047 Uiso 1 1 calc R U . . .
C3 C 0.62122(17) 1.0641(2) 1.0994(6) 0.0411(10) Uani 1 1 d . . . . .
H3 H 0.637548 1.104349 1.155695 0.049 Uiso 1 1 calc R U . . .
C4 C 0.56856(16) 1.0698(2) 1.0511(6) 0.0373(9) Uani 1 1 d . . . . .
C5 C 0.53892(18) 1.1334(2) 1.0853(7) 0.0462(10) Uani 1 1 d . . . . .
H5 H 0.554222 1.174350 1.142091 0.055 Uiso 1 1 calc R U . . .
C6 C 0.48839(18) 1.1361(2) 1.0371(7) 0.0472(11) Uani 1 1 d . . . . .
H6 H 0.468829 1.179015 1.060324 0.057 Uiso 1 1 calc R U . . .
C7 C 0.46498(18) 1.0753(2) 0.9529(7) 0.0460(10) Uani 1 1 d . . . . .
H7 H 0.429763 1.077461 0.920855 0.055 Uiso 1 1 calc R U . . .
C8 C 0.49290(17) 1.0139(2) 0.9179(6) 0.0410(9) Uani 1 1 d . . . . .
H8 H 0.476941 0.973451 0.860910 0.049 Uiso 1 1 calc R U . . .
C9 C 0.54511(16) 1.0093(2) 0.9650(6) 0.0351(8) Uani 1 1 d . . . . .
C10 C 0.57485(15) 0.94595(19) 0.9299(5) 0.0348(8) Uani 1 1 d . . . . .
H10 H 0.559404 0.905234 0.872465 0.042 Uiso 1 1 calc R U . . .
C11 C 0.65742(16) 0.8804(2) 0.9301(6) 0.0380(9) Uani 1 1 d . . . . .
C12 C 0.70240(16) 0.8507(2) 0.9217(7) 0.0428(10) Uani 1 1 d . . . . .
H12 H 0.737581 0.852760 0.954254 0.051 Uiso 1 1 calc R U . . .
C13 C 0.66002(14) 0.8098(2) 0.8233(6) 0.0333(8) Uani 1 1 d . . . . .
C14 C 0.66041(15) 0.8198(2) 0.6281(6) 0.0352(9) Uani 1 1 d . . . . .
C15 C 0.6365(2) 0.7689(3) 0.3542(6) 0.0524(12) Uani 1 1 d . . . . .
H15A H 0.618512 0.813336 0.315217 0.079 Uiso 1 1 calc R U . . .
H15B H 0.619067 0.725546 0.306734 0.079 Uiso 1 1 calc R U . . .
H15C H 0.671997 0.770115 0.311778 0.079 Uiso 1 1 calc R U . . .
C16 C 0.63966(15) 0.7383(2) 0.8940(5) 0.0340(8) Uani 1 1 d . . . . .
C17 C 0.58964(15) 0.7328(2) 0.9518(6) 0.0380(9) Uani 1 1 d . . . . .
H17 H 0.567902 0.774578 0.946079 0.046 Uiso 1 1 calc R U . . .
C18 C 0.57008(17) 0.6664(2) 1.0192(6) 0.0421(10) Uani 1 1 d . . . . .
H18 H 0.535632 0.664278 1.059960 0.050 Uiso 1 1 calc R U . . .
C19 C 0.60015(17) 0.6052(2) 1.0265(6) 0.0419(9) Uani 1 1 d . . . . .
H19 H 0.586670 0.560859 1.073316 0.050 Uiso 1 1 calc R U . . .
C20 C 0.65131(16) 0.6075(2) 0.9646(6) 0.0374(9) Uani 1 1 d . . . . .
C21 C 0.68233(19) 0.5435(2) 0.9617(7) 0.0471(11) Uani 1 1 d . . . . .
H21 H 0.668857 0.498529 1.004901 0.057 Uiso 1 1 calc R U . . .
C22 C 0.73087(18) 0.5456(2) 0.8981(7) 0.0489(11) Uani 1 1 d . . . . .
H22 H 0.751212 0.502286 0.897554 0.059 Uiso 1 1 calc R U . . .
C23 C 0.75130(19) 0.6119(2) 0.8328(7) 0.0464(10) Uani 1 1 d . . . . .
H23 H 0.785401 0.613010 0.788575 0.056 Uiso 1 1 calc R U . . .
C24 C 0.72253(15) 0.6746(2) 0.8325(6) 0.0398(9) Uani 1 1 d . . . . .
H24 H 0.736940 0.718816 0.788124 0.048 Uiso 1 1 calc R U . . .
C25 C 0.67157(15) 0.6748(2) 0.8973(6) 0.0350(8) Uani 1 1 d . . . . .
C26 C 0.61139(14) 0.46444(19) 0.4347(6) 0.0320(8) Uani 1 1 d . . . . .
C27 C 0.63132(16) 0.5264(2) 0.5245(6) 0.0351(8) Uani 1 1 d . . . . .
H27 H 0.665032 0.524510 0.571972 0.042 Uiso 1 1 calc R U . . .
C28 C 0.60277(15) 0.5886(2) 0.5436(6) 0.0374(9) Uani 1 1 d . . . . .
H28 H 0.617079 0.630271 0.600640 0.045 Uiso 1 1 calc R U . . .
C29 C 0.55180(15) 0.5913(2) 0.4786(5) 0.0329(8) Uani 1 1 d . . . . .
C30 C 0.52043(17) 0.6541(2) 0.5053(6) 0.0392(9) Uani 1 1 d . . . . .
H30 H 0.533964 0.695546 0.565368 0.047 Uiso 1 1 calc R U . . .
C31 C 0.47118(17) 0.6555(2) 0.4457(7) 0.0433(10) Uani 1 1 d . . . . .
H31 H 0.450618 0.697887 0.464259 0.052 Uiso 1 1 calc R U . . .
C32 C 0.45054(17) 0.5945(2) 0.3567(7) 0.0437(10) Uani 1 1 d . . . . .
H32 H 0.416151 0.595946 0.315234 0.052 Uiso 1 1 calc R U . . .
C33 C 0.47986(16) 0.5332(2) 0.3298(6) 0.0376(9) Uani 1 1 d . . . . .
H33 H 0.465550 0.492227 0.269943 0.045 Uiso 1 1 calc R U . . .
C34 C 0.53120(15) 0.5300(2) 0.3899(5) 0.0324(8) Uani 1 1 d . . . . .
C35 C 0.56264(15) 0.4667(2) 0.3681(5) 0.0328(8) Uani 1 1 d . . . . .
H35 H 0.549555 0.425394 0.306449 0.039 Uiso 1 1 calc R U . . .
C36 C 0.64414(14) 0.39967(19) 0.4241(6) 0.0338(8) Uani 1 1 d . . . . .
C37 C 0.68711(16) 0.3682(2) 0.4628(7) 0.0399(9) Uani 1 1 d . . . . .
H37 H 0.719418 0.371255 0.520305 0.048 Uiso 1 1 calc R U . . .
C38 C 0.65029(14) 0.3229(2) 0.3529(5) 0.0321(8) Uani 1 1 d . . . . .
C39 C 0.66385(15) 0.3170(2) 0.1619(6) 0.0343(8) Uani 1 1 d . . . . .
C40 C 0.65503(18) 0.2491(3) -0.0995(6) 0.0475(11) Uani 1 1 d . . . . .
H40A H 0.646468 0.293462 -0.166188 0.071 Uiso 1 1 calc R U . . .
H40B H 0.635500 0.207417 -0.146098 0.071 Uiso 1 1 calc R U . . .
H40C H 0.691862 0.239043 -0.110282 0.071 Uiso 1 1 calc R U . . .
C41 C 0.62236(14) 0.25899(19) 0.4362(5) 0.0306(8) Uani 1 1 d . . . . .
C42 C 0.57279(15) 0.2665(2) 0.4929(6) 0.0365(9) Uani 1 1 d . . . . .
H42 H 0.555556 0.311855 0.475441 0.044 Uiso 1 1 calc R U . . .
C43 C 0.54663(15) 0.2081(2) 0.5768(6) 0.0397(9) Uani 1 1 d . . . . .
H43 H 0.512305 0.214888 0.615805 0.048 Uiso 1 1 calc R U . . .
C44 C 0.57022(16) 0.1428(2) 0.6019(6) 0.0381(9) Uani 1 1 d . . . . .
H44 H 0.552107 0.103834 0.657182 0.046 Uiso 1 1 calc R U . . .
C45 C 0.62160(15) 0.1316(2) 0.5466(6) 0.0350(8) Uani 1 1 d . . . . .
C46 C 0.64756(17) 0.0642(2) 0.5727(6) 0.0432(10) Uani 1 1 d . . . . .
H46 H 0.630023 0.024794 0.628264 0.052 Uiso 1 1 calc R U . . .
C47 C 0.69693(18) 0.0546(2) 0.5202(7) 0.0468(11) Uani 1 1 d . . . . .
H47 H 0.713282 0.008495 0.537197 0.056 Uiso 1 1 calc R U . . .
C48 C 0.72393(16) 0.1127(2) 0.4406(7) 0.0452(10) Uani 1 1 d . . . . .
H48 H 0.758680 0.106135 0.406066 0.054 Uiso 1 1 calc R U . . .
C49 C 0.69994(15) 0.1790(2) 0.4128(6) 0.0367(9) Uani 1 1 d . . . . .
H49 H 0.718433 0.217591 0.357562 0.044 Uiso 1 1 calc R U . . .
C50 C 0.64845(14) 0.19120(19) 0.4643(5) 0.0319(8) Uani 1 1 d . . . . .
O1 O 0.68033(13) 0.87078(16) 0.5526(5) 0.0504(8) Uani 1 1 d . . . . .
O2 O 0.63625(12) 0.76574(16) 0.5441(4) 0.0455(7) Uani 1 1 d . . . . .
O3 O 0.69194(13) 0.35964(17) 0.0865(5) 0.0532(9) Uani 1 1 d . . . . .
O4 O 0.64220(10) 0.25985(15) 0.0829(4) 0.0378(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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C2 119.3(4) . . ?
C10 C1 C11 121.4(4) . . ?
C2 C1 C11 119.2(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C9 119.0(4) . . ?
C5 C4 C3 122.6(4) . . ?
C9 C4 C3 118.4(4) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 C4 119.1(4) . . ?
C10 C9 C4 119.0(4) . . ?
C1 C10 C9 121.2(4) . . ?
C1 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C1 149.0(4) . . ?
C12 C11 C13 65.1(3) . . ?
C1 C11 C13 145.1(4) . . ?
C11 C12 C13 64.7(3) . . ?
C11 C12 H12 147.6 . . ?
C13 C12 H12 147.6 . . ?
C14 C13 C16 117.5(3) . . ?
C14 C13 C11 115.3(3) . . ?
C16 C13 C11 121.6(4) . . ?
C14 C13 C12 115.0(4) . . ?
C16 C13 C12 120.1(4) . . ?
C11 C13 C12 50.2(3) . . ?
O1 C14 O2 122.9(4) . . ?
O1 C14 C13 124.6(4) . . ?
O2 C14 C13 112.5(4) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C25 119.0(4) . . ?
C17 C16 C13 120.7(4) . . ?
C25 C16 C13 120.2(3) . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 C25 119.5(4) . . ?
C21 C20 C25 119.2(4) . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C16 122.8(4) . . ?
C24 C25 C20 118.0(4) . . ?
C16 C25 C20 119.2(4) . . ?
C35 C26 C27 119.6(4) . . ?
C35 C26 C36 123.2(4) . . ?
C27 C26 C36 117.2(3) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C34 C29 C30 119.1(4) . . ?
C34 C29 C28 119.7(4) . . ?
C30 C29 C28 121.1(4) . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 118.8(4) . . ?
C29 C34 C35 118.5(4) . . ?
C33 C34 C35 122.7(4) . . ?
C26 C35 C34 121.0(4) . . ?
C26 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C26 148.6(4) . . ?
C37 C36 C38 65.0(3) . . ?
C26 C36 C38 146.4(4) . . ?
C36 C37 C38 64.4(3) . . ?
C36 C37 H37 147.8 . . ?
C38 C37 H37 147.8 . . ?
C39 C38 C36 116.1(3) . . ?
C39 C38 C41 117.6(3) . . ?
C36 C38 C41 120.9(3) . . ?
C39 C38 C37 115.1(3) . . ?
C36 C38 C37 50.6(2) . . ?
C41 C38 C37 119.5(4) . . ?
O3 C39 O4 123.0(4) . . ?
O3 C39 C38 123.7(4) . . ?
O4 C39 C38 113.3(3) . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C50 119.3(4) . . ?
C42 C41 C38 120.6(3) . . ?
C50 C41 C38 120.0(3) . . ?
C41 C42 C43 121.5(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 122.2(4) . . ?
C44 C45 C50 118.8(4) . . ?
C46 C45 C50 119.0(4) . . ?
C47 C46 C45 121.5(4) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 121.7(4) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C41 123.1(3) . . ?
C49 C50 C45 117.7(3) . . ?
C41 C50 C45 119.2(3) . . ?
C14 O2 C15 116.6(4) . . ?
C39 O4 C40 116.4(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
C1 C10 1.381(6) . ?
C1 C2 1.413(6) . ?
C1 C11 1.440(6) . ?
C2 C3 1.354(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(6) . ?
C4 C9 1.421(6) . ?
C5 C6 1.367(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.292(6) . ?
C11 C13 1.522(5) . ?
C12 C13 1.527(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.496(6) . ?
C13 C16 1.505(5) . ?
C14 O1 1.208(5) . ?
C14 O2 1.332(5) . ?
C15 O2 1.446(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.379(6) . ?
C16 C25 1.426(5) . ?
C17 C18 1.408(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.414(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.418(6) . ?
C20 C25 1.430(5) . ?
C21 C22 1.354(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(6) . ?
C24 H24 0.9500 . ?
C26 C35 1.368(5) . ?
C26 C27 1.417(5) . ?
C26 C36 1.458(5) . ?
C27 C28 1.364(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.418(6) . ?
C28 H28 0.9500 . ?
C29 C34 1.411(5) . ?
C29 C30 1.420(6) . ?
C30 C31 1.361(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.407(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.414(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.424(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.292(6) . ?
C36 C38 1.508(5) . ?
C37 C38 1.516(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.499(6) . ?
C38 C41 1.512(5) . ?
C39 O3 1.212(5) . ?
C39 O4 1.327(5) . ?
C40 O4 1.440(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.368(5) . ?
C41 C50 1.425(5) . ?
C42 C43 1.414(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.353(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.417(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.416(5) . ?
C45 C50 1.434(5) . ?
C46 C47 1.358(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.408(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.415(5) . ?
C49 H49 0.9500 . ?
