#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:56:02 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244970.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_7244970
loop_
_publ_author_name
'Zhou, Chunlin'
'Wang, Xinchao'
'Yang, Lei'
'Fu, Lei'
'Li, Gang'
_publ_section_title
;
 Visible-light-driven regioselective carbocarboxylation of 1,3-dienes with
 organic halides and CO2
;
_journal_issue                   16
_journal_name_full               'Green Chemistry'
_journal_page_first              6100
_journal_page_last               6107
_journal_paper_doi               10.1039/D2GC01256A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C28 H32 O2'
_chemical_formula_sum            'C28 H32 O2'
_chemical_formula_weight         400.53
_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             2021-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-11-18 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.352(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5909(4)
_cell_length_b                   23.7105(9)
_cell_length_c                   10.2921(4)
_cell_measurement_reflns_used    16764
_cell_measurement_temperature    293
_cell_measurement_theta_max      60.6220
_cell_measurement_theta_min      3.2870
_cell_volume                     2245.80(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    121.00 147.00   0.50    0.14    --   73.53  77.00   0.00   52
  2  ω     50.00  94.00   0.50    0.14    --   73.53  77.00   0.00   88
  3  ω     72.00 142.00   0.50    0.14    --   73.53  38.00 120.00  140
  4  ω     26.00  72.00   0.50    0.05    --   -0.62  77.00   0.00   92
  5  ω    -16.00  23.00   0.50    0.05    --   -0.62  77.00   0.00   78
  6  ω    -84.00  -2.00   0.50    0.14    --  -74.78  57.00 120.00  164
  7  ω    -57.00  -4.00   0.50    0.14    --  -74.78  77.00-150.00  106
  8  ω     26.00  67.00   0.50    0.05    --   -0.62  38.00-120.00   82
  9  ω    102.00 144.00   0.50    0.14    --   73.53 125.00-180.00   84
 10  ω     83.00 137.00   0.50    0.14    --   73.53  90.00 -53.00  108
 11  ω     87.00 147.00   0.50    0.14    --   73.53 125.00  60.00  120
 12  ω      0.00  42.00   0.50    0.14    --   73.53 -38.00   0.00   84
 13  ω      1.00  26.00   0.50    0.14    --   73.53 -38.00-150.00   50
 14  ω     35.00  69.00   0.50    0.14    --   73.53 -38.00-150.00   68
 15  ω      1.00  88.00   0.50    0.14    --   73.53 -57.00-180.00  174
 16  ω     30.00  56.00   0.50    0.14    --   73.53 -90.00-167.00   52
 17  ω     40.00 111.00   0.50    0.14    --   73.53-125.00-150.00  142
 18  ω     30.00 101.00   0.50    0.14    --   73.53-125.00  60.00  142
 19  ω    -34.00  22.00   0.50    0.05    --   -0.62 -90.00-167.00  112
 20  ω   -118.00 -82.00   0.50    0.14    --  -74.78 -90.00-167.00   72
 21  ω   -143.00 -92.00   0.50    0.14    --  -74.78 -99.00 -60.00  102
 22  ω   -126.00-100.00   0.50    0.14    --  -74.78-125.00 150.00   52
 23  ω   -101.00 -54.00   0.50    0.14    --  -74.78  90.00 -53.00   94
 24  ω   -110.00 -64.00   0.50    0.14    --  -74.78 125.00 -60.00   92
 25  ω    -61.00 -20.00   0.50    0.14    --  -74.78 125.00 -60.00   82
 26  ω    -37.00 -11.00   0.50    0.14    --  -74.78  90.00 -53.00   52
 27  ω    -19.00  36.00   0.50    0.05    --   -0.62  90.00 -53.00  110
 28  ω   -109.00 -23.00   0.50    0.14    --  -74.78 125.00  90.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1264062000
_diffrn_orient_matrix_UB_12      0.0180265000
_diffrn_orient_matrix_UB_13      0.0822924000
_diffrn_orient_matrix_UB_21      -0.0128241000
_diffrn_orient_matrix_UB_22      0.0482021000
_diffrn_orient_matrix_UB_23      -0.0705781000
_diffrn_orient_matrix_UB_31      -0.0707951000
_diffrn_orient_matrix_UB_32      0.0234557000
_diffrn_orient_matrix_UB_33      0.0812891000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.562
_diffrn_reflns_theta_min         3.241
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70741
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0451
_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)+(0.0562P)²+0.3218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4026
_reflns_number_total             5141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2gc01256a2.cif
_cod_data_source_block           19-12-4tm_auto
_cod_depositor_comments
'Adding full bibliography for 7244969--7244970.cif.'
_cod_database_code               7244970
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHO
_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   0.991
_shelx_estimated_absorpt_t_min   0.922
_diffrn_oxdiff_digest_frames
;
019a39a89ad1970f970c5d2ed95847cb220276648c7
;
_diffrn_oxdiff_digest_hkl
;
010a95a3c3cd620dff5525a2054f858efbf632
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C20(H20), C23(H23), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,
 H24B), C26(H26A,H26B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.463
_oxdiff_exptl_absorpt_empirical_full_min 0.644
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
C1 C 0.20522(15) 0.33652(6) 0.06300(14) 0.0560(3) Uani 1 1 d . . . . .
H1 H 0.1649 0.3416 0.1344 0.067 Uiso 1 1 calc R . . . .
O1 O 0.29463(11) 0.44596(4) 0.48622(10) 0.0570(3) Uani 1 1 d . . . . .
C2 C 0.19838(18) 0.28383(6) 0.00207(16) 0.0658(4) Uani 1 1 d . . . . .
H2 H 0.1548 0.2539 0.0342 0.079 Uiso 1 1 calc R . . . .
O2 O 0.20116(12) 0.36365(4) 0.39931(12) 0.0678(3) Uani 1 1 d . . . . .
C3 C 0.25475(18) 0.27552(6) -0.10422(17) 0.0656(4) Uani 1 1 d . . . . .
H3 H 0.2502 0.2401 -0.1440 0.079 Uiso 1 1 calc R . . . .
C4 C 0.31825(17) 0.31982(7) -0.15209(17) 0.0640(4) Uani 1 1 d . . . . .
H4 H 0.3556 0.3146 -0.2254 0.077 Uiso 1 1 calc R . . . .
C5 C 0.32660(15) 0.37213(6) -0.09140(14) 0.0540(3) Uani 1 1 d . . . . .
H5 H 0.3700 0.4018 -0.1246 0.065 Uiso 1 1 calc R . . . .
C6 C 0.27173(13) 0.38153(5) 0.01801(12) 0.0446(3) Uani 1 1 d . . . . .
C7 C 0.28630(13) 0.43842(5) 0.08213(12) 0.0444(3) Uani 1 1 d . . . . .
C8 C 0.23919(14) 0.48760(5) -0.01085(12) 0.0454(3) Uani 1 1 d . . . . .
C009 C 0.28826(14) 0.40079(5) 0.40720(13) 0.0468(3) Uani 1 1 d . . . . .
C9 C 0.10594(15) 0.48667(6) -0.10841(14) 0.0569(3) Uani 1 1 d . . . . .
H9 H 0.0487 0.4544 -0.1193 0.068 Uiso 1 1 calc R . . . .
C10 C 0.05692(18) 0.53300(8) -0.18963(16) 0.0696(4) Uani 1 1 d . . . . .
H10 H -0.0335 0.5319 -0.2537 0.083 Uiso 1 1 calc R . . . .
C11 C 0.1410(2) 0.58081(7) -0.17645(17) 0.0729(5) Uani 1 1 d . . . . .
H11 H 0.1074 0.6121 -0.2309 0.088 Uiso 1 1 calc R . . . .
C12 C 0.2748(2) 0.58208(7) -0.08232(18) 0.0733(5) Uani 1 1 d . . . . .
H12 H 0.3329 0.6140 -0.0740 0.088 Uiso 1 1 calc R . . . .
C13 C 0.32337(17) 0.53577(6) 0.00030(15) 0.0595(4) Uani 1 1 d . . . . .
H13 H 0.4139 0.5371 0.0642 0.071 Uiso 1 1 calc R . . . .
C14 C 0.33882(14) 0.44757(5) 0.21487(12) 0.0468(3) Uani 1 1 d . . . . .
H14 H 0.3403 0.4849 0.2429 0.056 Uiso 1 1 calc R . . . .
C15 C 0.39615(13) 0.40448(5) 0.32495(12) 0.0451(3) Uani 1 1 d . . . . .
H15 H 0.3997 0.3678 0.2822 0.054 Uiso 1 1 calc R . . . .
C16 C 0.19594(19) 0.44705(8) 0.56862(18) 0.0727(4) Uani 1 1 d . . . . .
H16A H 0.0981 0.4504 0.5116 0.109 Uiso 1 1 calc GR . . . .
H16B H 0.2183 0.4787 0.6292 0.109 Uiso 1 1 calc GR . . . .
H16C H 0.2056 0.4128 0.6201 0.109 Uiso 1 1 calc GR . . . .
C17 C 0.55100(13) 0.42047(5) 0.40704(13) 0.0459(3) Uani 1 1 d . . . . .
H17A H 0.6054 0.4298 0.3435 0.055 Uiso 1 1 calc R . . . .
H17B H 0.5450 0.4545 0.4574 0.055 Uiso 1 1 calc R . . . .
C18 C 0.63942(13) 0.37691(5) 0.50720(12) 0.0429(3) Uani 1 1 d . . . . .
C19 C 0.65536(19) 0.32180(6) 0.43626(14) 0.0640(4) Uani 1 1 d . . . . .
H19A H 0.6964 0.3295 0.3620 0.077 Uiso 1 1 calc R . . . .
H19B H 0.5604 0.3049 0.3990 0.077 Uiso 1 1 calc R . . . .
C20 C 0.7539(2) 0.28054(7) 0.53552(17) 0.0803(5) Uani 1 1 d . . . . .
H20 H 0.7626 0.2453 0.4885 0.096 Uiso 1 1 calc R . . . .
C21 C 0.6856(2) 0.26853(9) 0.6505(2) 0.0959(7) Uani 1 1 d . . . . .
H21A H 0.5899 0.2521 0.6139 0.115 Uiso 1 1 calc R . . . .
H21B H 0.7452 0.2418 0.7135 0.115 Uiso 1 1 calc R . . . .
C22 C 0.90316(19) 0.30627(8) 0.59410(17) 0.0759(5) Uani 1 1 d . . . . .
H22A H 0.9653 0.2799 0.6564 0.091 Uiso 1 1 calc R . . . .
H22B H 0.9471 0.3142 0.5219 0.091 Uiso 1 1 calc R . . . .
C23 C 0.88900(15) 0.35995(7) 0.66737(15) 0.0639(4) Uani 1 1 d . . . . .
H23 H 0.9855 0.3767 0.7044 0.077 Uiso 1 1 calc R . . . .
C24 C 0.82321(17) 0.34838(9) 0.78110(15) 0.0733(5) Uani 1 1 d . . . . .
H24A H 0.8165 0.3832 0.8286 0.088 Uiso 1 1 calc R . . . .
H24B H 0.8842 0.3223 0.8450 0.088 Uiso 1 1 calc R . . . .
C25 C 0.67339(17) 0.32335(9) 0.72400(16) 0.0758(5) Uani 1 1 d . . . . .
H25 H 0.6306 0.3155 0.7981 0.091 Uiso 1 1 calc R . . . .
C26 C 0.79217(15) 0.40147(6) 0.56787(15) 0.0583(3) Uani 1 1 d . . . . .
H26A H 0.8357 0.4098 0.4956 0.070 Uiso 1 1 calc R . . . .
H26B H 0.7850 0.4364 0.6145 0.070 Uiso 1 1 calc R . . . .
C27 C 0.57586(15) 0.36438(8) 0.62420(14) 0.0626(4) Uani 1 1 d . . . . .
H27A H 0.4797 0.3482 0.5893 0.075 Uiso 1 1 calc R . . . .
H27B H 0.5666 0.3992 0.6705 0.075 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0410 0.0250 '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 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.52(14) . . ?
C009 O1 C16 116.66(12) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.81(14) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.55(14) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.99(15) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.61(13) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 117.50(12) . . ?
C1 C6 C7 122.86(12) . . ?
C5 C6 C7 119.64(11) . . ?
C6 C7 C8 116.64(10) . . ?
C14 C7 C6 124.18(11) . . ?
C14 C7 C8 119.18(11) . . ?
C9 C8 C7 120.15(12) . . ?
C13 C8 C7 121.74(12) . . ?
C13 C8 C9 118.07(12) . . ?
O1 C009 C15 111.91(11) . . ?
O2 C009 O1 122.75(13) . . ?
O2 C009 C15 125.24(12) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.91(14) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.39(15) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.54(14) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.08(16) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.99(15) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C7 C14 H14 116.2 . . ?
C7 C14 C15 127.68(11) . . ?
C15 C14 H14 116.2 . . ?
C009 C15 H15 108.4 . . ?
C009 C15 C17 114.49(10) . . ?
C14 C15 C009 107.28(10) . . ?
C14 C15 H15 108.4 . . ?
C14 C15 C17 109.72(10) . . ?
C17 C15 H15 108.4 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 107.8 . . ?
C15 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
C18 C17 C15 117.99(10) . . ?
C18 C17 H17A 107.8 . . ?
C18 C17 H17B 107.8 . . ?
C17 C18 C26 107.53(10) . . ?
C19 C18 C17 111.46(10) . . ?
C19 C18 C26 107.86(11) . . ?
C27 C18 C17 113.17(10) . . ?
C27 C18 C19 109.12(12) . . ?
C27 C18 C26 107.49(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.72(11) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20 109.7 . . ?
C21 C20 C19 108.41(15) . . ?
C21 C20 H20 109.7 . . ?
C22 C20 C19 110.12(15) . . ?
C22 C20 H20 109.7 . . ?
C22 C20 C21 109.21(14) . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C25 C21 C20 109.51(14) . . ?
C25 C21 H21A 109.8 . . ?
C25 C21 H21B 109.8 . . ?
C20 C22 H22A 109.8 . . ?
C20 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 C20 109.34(13) . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C22 C23 H23 109.2 . . ?
C22 C23 C26 109.38(12) . . ?
C24 C23 C22 110.65(15) . . ?
C24 C23 H23 109.2 . . ?
C24 C23 C26 109.24(12) . . ?
C26 C23 H23 109.2 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C23 C24 C25 109.29(12) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C21 C25 H25 109.4 . . ?
C21 C25 C27 109.08(14) . . ?
C24 C25 C21 109.28(15) . . ?
C24 C25 H25 109.4 . . ?
C24 C25 C27 110.25(15) . . ?
C27 C25 H25 109.4 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C23 C26 C18 110.95(12) . . ?
C23 C26 H26A 109.4 . . ?
C23 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C18 C27 C25 110.48(12) . . ?
C18 C27 H27A 109.6 . . ?
C18 C27 H27B 109.6 . . ?
C25 C27 H27A 109.6 . . ?
C25 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
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 H1 0.9300 . ?
C1 C2 1.391(2) . ?
C1 C6 1.3881(18) . ?
O1 C009 1.3357(16) . ?
O1 C16 1.4380(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(2) . ?
O2 C009 1.2007(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3886(18) . ?
C6 C7 1.4909(17) . ?
C7 C8 1.4954(16) . ?
C7 C14 1.3341(17) . ?
C8 C9 1.3853(19) . ?
C8 C13 1.3846(19) . ?
C009 C15 1.5127(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.5096(16) . ?
C15 H15 0.9800 . ?
C15 C17 1.5352(17) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5351(17) . ?
C18 C19 1.5252(18) . ?
C18 C26 1.5363(18) . ?
C18 C27 1.5242(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.533(2) . ?
C20 H20 0.9800 . ?
C20 C21 1.532(3) . ?
C20 C22 1.516(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C25 1.525(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.505(2) . ?
C23 H23 0.9800 . ?
C23 C24 1.503(2) . ?
C23 C26 1.531(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.512(2) . ?
C25 H25 0.9800 . ?
C25 C27 1.528(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
