#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:46:04 +0300 (Sun, 04 Oct 2020) $
#$Revision: 256998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518062.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_4518062
loop_
_publ_author_name
'Dang, Hang T.'
'Haug, Graham C.'
'Nguyen, Vu T.'
'Vuong, Ngan T. H.'
'Nguyen, Viet D.'
'Arman, Hadi D.'
'Larionov, Oleg V.'
_publ_section_title
;
 Acridine Photocatalysis: Insights into the Mechanism and Development of a
 Dual-Catalytic Direct Decarboxylative Conjugate Addition
;
_journal_issue                   19
_journal_name_full               'ACS Catalysis'
_journal_page_first              11448
_journal_page_last               11457
_journal_paper_doi               10.1021/acscatal.0c03440
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C16 H26 O2'
_chemical_formula_sum            'C16 H26 O2'
_chemical_formula_weight         250.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-07
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.4427(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9880(3)
_cell_length_b                   6.72515(7)
_cell_length_c                   18.4587(2)
_cell_measurement_reflns_used    11723
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6570
_cell_measurement_theta_min      2.5610
_cell_volume                     2808.00(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -58.00  26.00   0.50    0.20    --  -46.87  51.00 153.00  168
  2  ω   -120.00 -32.00   0.50    0.20    --  -46.87 -51.00   7.00  176
  3  ω    -25.00  58.00   0.50    0.20    --   46.87 -51.00   7.00  166
  4  ω   -160.00 -72.00   0.50    0.80    --  -88.50 -51.00   7.00  176
  5  ω    -58.00 -15.00   0.50    0.80    --  -88.50  51.00 153.00   86
  6  ω     91.00 178.00   0.50    0.80    --  106.69  51.00 153.00  174
  7  ω   -120.00 -87.00   0.50    0.20    --  -46.87-125.00-180.00   66
  8  ω   -120.00 -87.00   0.50    0.20    --  -46.87-125.00 150.00   66
  9  ω     32.00 120.00   0.50    0.20    --   46.87  51.00 153.00  176
 10  ω    -51.00 -16.00   0.50    0.80    --  -88.50  45.00  90.00   70
 11  ω    -71.00 -15.00   0.50    0.80    --  -88.50  61.00 -60.00  112
 12  ω    -51.00 -16.00   0.50    0.80    --  -88.50  45.00 -60.00   70
 13  ω    -51.00 -16.00   0.50    0.80    --  -88.50  45.00 -30.00   70
 14  ω   -160.00-101.00   0.50    0.80    --  -88.50 -77.00 120.00  118
 15  ω    -51.00 -16.00   0.50    0.80    --  -88.50  45.00   0.00   70
 16  ω    -51.00 -16.00   0.50    0.80    --  -88.50  45.00 120.00   70
 17  ω     34.00 101.00   0.50    0.80    --  106.69 -77.00 -60.00  134
 18  ω     34.00  71.00   0.50    0.80    --  106.69 -61.00 120.00   74
 19  ω     34.00 101.00   0.50    0.80    --  106.69 -77.00  90.00  134
 20  ω     89.00 178.00   0.50    0.80    --  106.69  15.00-120.00  178
 21  ω     95.00 178.00   0.50    0.80    --  106.69 125.00   0.00  166
 22  ω     34.00 101.00   0.50    0.80    --  106.69 -77.00  30.00  134
 23  ω     34.00  71.00   0.50    0.80    --  106.69 -61.00 150.00   74
 24  ω   -120.00 -83.00   0.50    0.20    --  -46.87 -57.00 120.00   74
 25  ω   -121.00 -32.00   0.50    0.20    --  -46.87 -37.00 150.00  178
 26  ω   -121.00 -32.00   0.50    0.20    --  -46.87 -37.00  60.00  178
 27  ω   -121.00 -56.00   0.50    0.20    --  -46.87 -37.00 -90.00  130
 28  ω   -121.00 -32.00   0.50    0.20    --  -46.87 -37.00-120.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0677552000
_diffrn_orient_matrix_UB_12      -0.0226529000
_diffrn_orient_matrix_UB_13      0.0310134000
_diffrn_orient_matrix_UB_21      -0.0030565000
_diffrn_orient_matrix_UB_22      -0.1408465000
_diffrn_orient_matrix_UB_23      -0.0670951000
_diffrn_orient_matrix_UB_31      0.0061222000
_diffrn_orient_matrix_UB_32      0.1792399000
_diffrn_orient_matrix_UB_33      -0.0487084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16406
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.424
_diffrn_reflns_theta_min         3.908
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0345
_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)+(0.0390P)²+1.7997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2609
_reflns_number_total             2832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c03440_si_003.cif
_cod_data_source_block           hpd062_try2
_cod_depositor_comments
'Adding full bibliography for 4518056--4518062.cif.'
_cod_database_code               4518062
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H20O1
_chemical_oxdiff_usercomment     HDA913-6
_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   0.977
_shelx_estimated_absorpt_t_min   0.915
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C8(H8), C5(H5), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C7(H7A,H7B), C2(H2A,H2B), C12(H12A,H12B), C9(H9A,
 H9B), C10(H10A,H10B), C15(H15A,H15B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_olex2_exptl_crystal_mounting_method 'nylon loop'
_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 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.806
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.31436(3) 0.67256(11) 0.55841(4) 0.02650(18) Uani 1 1 d . . . . .
O2 O 0.22660(3) 0.52135(11) 0.53110(4) 0.02521(18) Uani 1 1 d . . . . .
C13 C 0.28430(4) 0.53142(15) 0.56527(5) 0.0198(2) Uani 1 1 d . . . . .
C11 C 0.37169(4) 0.36615(15) 0.66974(5) 0.0196(2) Uani 1 1 d . . . . .
H11 H 0.392428 0.474362 0.651603 0.024 Uiso 1 1 calc R U . . .
C1 C 0.37092(4) 0.42783(14) 0.75063(5) 0.0186(2) Uani 1 1 d . . . . .
C8 C 0.33114(5) 0.67380(16) 0.82578(6) 0.0239(2) Uani 1 1 d . . . . .
H8 H 0.304631 0.791391 0.820972 0.029 Uiso 1 1 calc R U . . .
C6 C 0.43390(4) 0.48710(15) 0.80218(6) 0.0213(2) Uani 1 1 d . . . . .
H6A H 0.461014 0.373324 0.806572 0.026 Uiso 1 1 calc R U . . .
H6B H 0.448114 0.598986 0.778141 0.026 Uiso 1 1 calc R U . . .
C14 C 0.40580(4) 0.17224(16) 0.66985(6) 0.0231(2) Uani 1 1 d . . . . .
H14A H 0.441729 0.170228 0.716012 0.028 Uiso 1 1 calc R U . . .
H14B H 0.380805 0.058154 0.673531 0.028 Uiso 1 1 calc R U . . .
C7 C 0.33064(4) 0.61025(15) 0.74553(5) 0.0205(2) Uani 1 1 d . . . . .
H7A H 0.344460 0.722053 0.721011 0.025 Uiso 1 1 calc R U . . .
H7B H 0.289712 0.577222 0.713111 0.025 Uiso 1 1 calc R U . . .
C2 C 0.34908(4) 0.25769(15) 0.79036(6) 0.0230(2) Uani 1 1 d . . . . .
H2A H 0.308395 0.219904 0.758584 0.028 Uiso 1 1 calc R U . . .
H2B H 0.374836 0.140029 0.794956 0.028 Uiso 1 1 calc R U . . .
C5 C 0.43483(5) 0.54884(16) 0.88272(6) 0.0249(2) Uani 1 1 d . . . . .
H5 H 0.476083 0.584728 0.914997 0.030 Uiso 1 1 calc R U . . .
C12 C 0.30939(4) 0.34744(15) 0.61016(6) 0.0224(2) Uani 1 1 d . . . . .
H12A H 0.310232 0.241251 0.573400 0.027 Uiso 1 1 calc R U . . .
H12B H 0.282100 0.303695 0.637145 0.027 Uiso 1 1 calc R U . . .
C9 C 0.30902(5) 0.50095(17) 0.86338(6) 0.0280(2) Uani 1 1 d . . . . .
H9A H 0.308884 0.541312 0.914898 0.034 Uiso 1 1 calc R U . . .
H9B H 0.268087 0.465643 0.831716 0.034 Uiso 1 1 calc R U . . .
C3 C 0.34966(5) 0.32071(17) 0.87059(6) 0.0271(2) Uani 1 1 d . . . . .
H3 H 0.335367 0.208126 0.895154 0.033 Uiso 1 1 calc R U . . .
C10 C 0.39425(5) 0.72899(16) 0.87569(6) 0.0261(2) Uani 1 1 d . . . . .
H10A H 0.408560 0.841621 0.852137 0.031 Uiso 1 1 calc R U . . .
H10B H 0.394678 0.770507 0.927334 0.031 Uiso 1 1 calc R U . . .
C15 C 0.42405(5) 0.14589(18) 0.59853(6) 0.0280(2) Uani 1 1 d . . . . .
H15A H 0.388228 0.144826 0.552225 0.034 Uiso 1 1 calc R U . . .
H15B H 0.448760 0.260245 0.594254 0.034 Uiso 1 1 calc R U . . .
C4 C 0.41295(5) 0.37598(17) 0.92012(6) 0.0289(2) Uani 1 1 d . . . . .
H4A H 0.413752 0.414903 0.972181 0.035 Uiso 1 1 calc R U . . .
H4B H 0.439276 0.259693 0.925118 0.035 Uiso 1 1 calc R U . . .
C16 C 0.45837(6) -0.0454(2) 0.60145(8) 0.0387(3) Uani 1 1 d . . . . .
H16A H 0.470731 -0.053809 0.555997 0.058 Uiso 1 1 calc R U . . .
H16B H 0.433174 -0.159445 0.602337 0.058 Uiso 1 1 calc R U . . .
H16C H 0.493366 -0.046440 0.647886 0.058 Uiso 1 1 calc R U . . .
H2 H 0.2129(7) 0.640(3) 0.4976(10) 0.058 Uiso 1 1 d . U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 4 4 0.1053
-8 0 12 0.0599
8 0 -12 0.0228
7 3 -7 0.0550
-12 0 -4 0.0286
-5 -3 7 0.0281
13 0 2 0.0056
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
C13 O2 H2 109.5(10) . . ?
O1 C13 O2 123.46(9) . . ?
O1 C13 C12 123.74(9) . . ?
O2 C13 C12 112.73(8) . . ?
C1 C11 H11 107.1 . . ?
C14 C11 H11 107.1 . . ?
C14 C11 C1 113.63(8) . . ?
C12 C11 H11 107.1 . . ?
C12 C11 C1 112.90(8) . . ?
C12 C11 C14 108.74(8) . . ?
C6 C1 C11 109.77(7) . . ?
C7 C1 C11 111.12(7) . . ?
C7 C1 C6 107.22(8) . . ?
C2 C1 C11 111.91(8) . . ?
C2 C1 C6 108.41(8) . . ?
C2 C1 C7 108.27(8) . . ?
C7 C8 H8 109.5 . . ?
C9 C8 H8 109.5 . . ?
C9 C8 C7 109.38(9) . . ?
C10 C8 H8 109.5 . . ?
C10 C8 C7 109.62(8) . . ?
C10 C8 C9 109.40(8) . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 C1 111.21(8) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C11 C14 H14A 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C11 113.67(9) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
C8 C7 C1 110.97(8) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.00(8) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C6 C5 H5 109.5 . . ?
C10 C5 C6 109.11(8) . . ?
C10 C5 H5 109.5 . . ?
C4 C5 C6 109.53(9) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 C10 109.57(9) . . ?
C13 C12 C11 116.33(8) . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C11 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C3 C9 C8 109.40(8) . . ?
C3 C9 H9A 109.8 . . ?
C3 C9 H9B 109.8 . . ?
C2 C3 H3 109.5 . . ?
C9 C3 C2 109.45(8) . . ?
C9 C3 H3 109.5 . . ?
C9 C3 C4 109.55(9) . . ?
C4 C3 C2 109.32(8) . . ?
C4 C3 H3 109.5 . . ?
C8 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
C5 C10 C8 109.38(9) . . ?
C5 C10 H10A 109.8 . . ?
C5 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.01(10) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C5 C4 C3 109.57(8) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 C13 1.2237(12) . ?
O2 C13 1.3180(12) . ?
O2 H2 0.996(18) . ?
C13 C12 1.4992(14) . ?
C11 H11 1.0000 . ?
C11 C1 1.5556(13) . ?
C11 C14 1.5392(14) . ?
C11 C12 1.5378(13) . ?
C1 C6 1.5457(13) . ?
C1 C7 1.5451(13) . ?
C1 C2 1.5419(13) . ?
C8 H8 1.0000 . ?
C8 C7 1.5378(13) . ?
C8 C9 1.5361(15) . ?
C8 C10 1.5329(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.5367(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5296(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5360(14) . ?
C5 H5 1.0000 . ?
C5 C10 1.5324(14) . ?
C5 C4 1.5312(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C3 1.5333(15) . ?
C3 H3 1.0000 . ?
C3 C4 1.5345(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5187(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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
O1 C13 C12 C11 19.71(14) . . . . ?
O2 C13 C12 C11 -163.09(8) . . . . ?
C11 C1 C6 C5 -179.95(8) . . . . ?
C11 C1 C7 C8 -178.66(8) . . . . ?
C11 C1 C2 C3 179.07(8) . . . . ?
C11 C14 C15 C16 179.12(9) . . . . ?
C1 C11 C14 C15 -161.18(8) . . . . ?
C1 C11 C12 C13 90.50(10) . . . . ?
C1 C6 C5 C10 -60.79(11) . . . . ?
C1 C6 C5 C4 59.15(11) . . . . ?
C1 C2 C3 C9 59.98(11) . . . . ?
C1 C2 C3 C4 -60.01(11) . . . . ?
C8 C9 C3 C2 -60.07(11) . . . . ?
C8 C9 C3 C4 59.79(11) . . . . ?
C6 C1 C7 C8 -58.71(10) . . . . ?
C6 C1 C2 C3 57.87(10) . . . . ?
C6 C5 C10 C8 59.75(11) . . . . ?
C6 C5 C4 C3 -59.80(11) . . . . ?
C14 C11 C1 C6 67.63(10) . . . . ?
C14 C11 C1 C7 -173.94(8) . . . . ?
C14 C11 C1 C2 -52.78(10) . . . . ?
C14 C11 C12 C13 -142.43(9) . . . . ?
C7 C1 C6 C5 59.24(10) . . . . ?
C7 C1 C2 C3 -58.14(10) . . . . ?
C7 C8 C9 C3 59.96(11) . . . . ?
C7 C8 C10 C5 -59.68(11) . . . . ?
C2 C1 C6 C5 -57.44(10) . . . . ?
C2 C1 C7 C8 58.06(10) . . . . ?
C2 C3 C4 C5 60.23(11) . . . . ?
C12 C11 C1 C6 -167.93(8) . . . . ?
C12 C11 C1 C7 -49.51(11) . . . . ?
C12 C11 C1 C2 71.66(10) . . . . ?
C12 C11 C14 C15 72.17(10) . . . . ?
C9 C8 C7 C1 -59.74(10) . . . . ?
C9 C8 C10 C5 60.25(10) . . . . ?
C9 C3 C4 C5 -59.70(11) . . . . ?
C10 C8 C7 C1 60.21(11) . . . . ?
C10 C8 C9 C3 -60.11(11) . . . . ?
C10 C5 C4 C3 59.86(11) . . . . ?
C4 C5 C10 C8 -60.17(11) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.1982 4.1290 3.6425 -0.1973 -0.8162 0.5431
-8.0489 -0.0609 11.7327 -0.1801 -0.7540 -0.6317
8.0808 -0.2181 -11.7106 0.1893 0.7918 0.5808
6.6171 3.4028 -6.9090 0.1570 -0.0359 0.9869
-12.2184 0.4343 -3.7826 -0.9550 0.2300 0.1873
-5.2920 -3.4201 7.2458 -0.0564 0.0117 -0.9983
13.3432 0.2394 2.3735 0.9723 -0.2337 0.0090
