#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/57/2225714.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225714
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Hemamalini, Madhukar'
'Siddaraju, B. P.'
'Yathirajan, H. S.'
'Siddegowda, M. S.'
_publ_section_title
;
 10,10-Dimethylanthrone
;
_journal_coeditor_code           SJ2742
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o808
_journal_page_last               o809
_journal_paper_doi               10.1107/S1600536810008524
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C16 H14 O'
_chemical_formula_sum            'C16 H14 O'
_chemical_formula_weight         222.27
_chemical_name_common            10,10-Dimethylanthrone
_chemical_name_systematic
;
10,10-Dimethyl-10H-anthracen-9-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.9550(10)
_cell_angle_beta                 98.7340(10)
_cell_angle_gamma                111.7640(10)
_cell_formula_units_Z            6
_cell_length_a                   11.2438(6)
_cell_length_b                   12.1105(6)
_cell_length_c                   15.1025(8)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.65
_cell_measurement_theta_min      2.84
_cell_volume                     1732.48(16)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker APEX DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35076
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0807P)²+0.4760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                8420
_reflns_number_total             10016
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2742.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1732.47(16)
_cod_database_code               2225714
_cod_database_fobs_code          2225714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.56816(9) 0.79013(8) 0.44954(7) 0.02699(19) Uani d . 1 . .
C C1A 0.68614(10) 1.07682(10) 0.39587(7) 0.01479(19) Uani d . 1 . .
C C2A 0.80724(11) 1.18655(11) 0.41974(8) 0.0192(2) Uani d . 1 . .
H H2AA 0.8086 1.2474 0.3940 0.023 Uiso calc R 1 . .
C C3A 0.92550(11) 1.20656(11) 0.48111(8) 0.0218(2) Uani d . 1 . .
H H3AA 1.0040 1.2814 0.4972 0.026 Uiso calc R 1 . .
C C4A 0.92729(11) 1.11539(12) 0.51856(8) 0.0218(2) Uani d . 1 . .
H H4AA 1.0068 1.1278 0.5584 0.026 Uiso calc R 1 . .
C C5A 0.80939(11) 1.00627(11) 0.49582(8) 0.0194(2) Uani d . 1 . .
H H5AA 0.8097 0.9447 0.5203 0.023 Uiso calc R 1 . .
C C6A 0.68883(10) 0.98739(10) 0.43599(7) 0.01541(19) Uani d . 1 . .
C C7A 0.56463(11) 0.87236(10) 0.41915(7) 0.01671(19) Uani d . 1 . .
C C8A 0.43582(10) 0.86035(10) 0.36546(7) 0.01535(19) Uani d . 1 . .
C C9A 0.31622(11) 0.75993(10) 0.35921(8) 0.0189(2) Uani d . 1 . .
H H9AA 0.3201 0.7045 0.3894 0.023 Uiso calc R 1 . .
C C10A 0.19306(11) 0.74253(10) 0.30882(8) 0.0210(2) Uani d . 1 . .
H H10A 0.1141 0.6768 0.3058 0.025 Uiso calc R 1 . .
C C11A 0.18879(11) 0.82504(11) 0.26257(9) 0.0223(2) Uani d . 1 . .
H H11A 0.1065 0.8137 0.2278 0.027 Uiso calc R 1 . .
C C12A 0.30651(11) 0.92392(11) 0.26805(8) 0.0209(2) Uani d . 1 . .
H H12A 0.3018 0.9771 0.2358 0.025 Uiso calc R 1 . .
C C13A 0.43266(10) 0.94566(10) 0.32106(7) 0.01543(19) Uani d . 1 . .
C C14A 0.55932(10) 1.05499(10) 0.32446(7) 0.01520(19) Uani d . 1 . .
C C15A 0.57639(12) 1.01805(12) 0.22108(8) 0.0218(2) Uani d . 1 . .
H H15A 0.5831 0.9378 0.2022 0.033 Uiso calc R 1 . .
H H15B 0.6565 1.0850 0.2215 0.033 Uiso calc R 1 . .
H H15C 0.5001 1.0085 0.1754 0.033 Uiso calc R 1 . .
C C16A 0.54310(12) 1.18059(10) 0.35169(9) 0.0216(2) Uani d . 1 . .
H H16A 0.5360 1.2064 0.4167 0.032 Uiso calc R 1 . .
H H16B 0.4634 1.1662 0.3068 0.032 Uiso calc R 1 . .
H H16C 0.6198 1.2477 0.3486 0.032 Uiso calc R 1 . .
O O1B 0.52412(9) 0.74204(9) 0.03541(7) 0.02682(19) Uani d . 1 . .
C C1B 0.69616(10) 0.58076(10) -0.09660(7) 0.01525(19) Uani d . 1 . .
C C2B 0.70059(11) 0.53353(11) -0.19275(8) 0.0196(2) Uani d . 1 . .
H H2BA 0.7581 0.4961 -0.2062 0.023 Uiso calc R 1 . .
C C3B 0.62091(12) 0.54135(11) -0.26839(8) 0.0226(2) Uani d . 1 . .
H H3BA 0.6242 0.5077 -0.3318 0.027 Uiso calc R 1 . .
C C4B 0.53651(12) 0.59936(11) -0.24945(8) 0.0238(2) Uani d . 1 . .
H H4BA 0.4842 0.6057 -0.2998 0.029 Uiso calc R 1 . .
C C5B 0.53076(11) 0.64754(11) -0.15537(8) 0.0210(2) Uani d . 1 . .
H H5BA 0.4746 0.6868 -0.1424 0.025 Uiso calc R 1 . .
C C6B 0.60928(10) 0.63766(10) -0.07907(8) 0.01640(19) Uani d . 1 . .
C C7B 0.59492(10) 0.68598(10) 0.01946(8) 0.01716(19) Uani d . 1 . .
C C8B 0.66776(10) 0.66388(10) 0.09737(8) 0.01560(19) Uani d . 1 . .
C C9B 0.64508(11) 0.69874(10) 0.18895(8) 0.0186(2) Uani d . 1 . .
H H9BA 0.5841 0.7329 0.1983 0.022 Uiso calc R 1 . .
C C10B 0.71228(12) 0.68289(11) 0.26493(8) 0.0203(2) Uani d . 1 . .
H H10B 0.6968 0.7061 0.3252 0.024 Uiso calc R 1 . .
C C11B 0.80371(11) 0.63168(11) 0.25022(8) 0.0195(2) Uani d . 1 . .
H H11B 0.8496 0.6208 0.3010 0.023 Uiso calc R 1 . .
C C12B 0.82647(11) 0.59700(10) 0.16019(8) 0.0178(2) Uani d . 1 . .
H H12B 0.8880 0.5634 0.1517 0.021 Uiso calc R 1 . .
C C13B 0.75874(10) 0.61140(9) 0.08158(7) 0.01495(18) Uani d . 1 . .
C C14B 0.78902(10) 0.57404(10) -0.01569(7) 0.01553(19) Uani d . 1 . .
C C15B 0.77900(13) 0.43618(11) -0.04709(8) 0.0236(2) Uani d . 1 . .
H H15D 0.6880 0.3751 -0.0599 0.035 Uiso calc R 1 . .
H H15E 0.8370 0.4322 0.0042 0.035 Uiso calc R 1 . .
H H15F 0.8057 0.4155 -0.1051 0.035 Uiso calc R 1 . .
C C16B 0.93459(11) 0.67118(12) -0.00016(9) 0.0234(2) Uani d . 1 . .
H H16D 0.9418 0.7573 0.0205 0.035 Uiso calc R 1 . .
H H16E 0.9563 0.6495 -0.0603 0.035 Uiso calc R 1 . .
H H16F 0.9958 0.6669 0.0490 0.035 Uiso calc R 1 . .
O O1C 0.95232(9) 0.45834(8) 0.29323(7) 0.0297(2) Uani d . 1 . .
C C1C 1.10277(10) 0.24592(9) 0.31380(7) 0.01459(18) Uani d . 1 . .
C C2C 1.20914(11) 0.25001(10) 0.37943(8) 0.0185(2) Uani d . 1 . .
H H2CA 1.2281 0.1791 0.3644 0.022 Uiso calc R 1 . .
C C3C 1.28635(12) 0.35724(11) 0.46597(8) 0.0230(2) Uani d . 1 . .
H H3CA 1.3558 0.3574 0.5083 0.028 Uiso calc R 1 . .
C C4C 1.26000(13) 0.46478(11) 0.48958(8) 0.0247(2) Uani d . 1 . .
H H4CA 1.3111 0.5365 0.5479 0.030 Uiso calc R 1 . .
C C5C 1.15738(12) 0.46413(10) 0.42563(8) 0.0201(2) Uani d . 1 . .
H H5CA 1.1402 0.5361 0.4408 0.024 Uiso calc R 1 . .
C C6C 1.07904(10) 0.35551(9) 0.33796(7) 0.01501(19) Uani d . 1 . .
C C7C 0.97047(10) 0.36071(10) 0.27270(8) 0.01652(19) Uani d . 1 . .
C C8C 0.88406(10) 0.24447(10) 0.18236(7) 0.01471(18) Uani d . 1 . .
C C9C 0.77830(11) 0.24772(11) 0.12168(8) 0.0180(2) Uani d . 1 . .
H H9CA 0.7660 0.3225 0.1388 0.022 Uiso calc R 1 . .
C C10C 0.69261(11) 0.14160(12) 0.03723(8) 0.0219(2) Uani d . 1 . .
H H10C 0.6232 0.1445 -0.0028 0.026 Uiso calc R 1 . .
C C11C 0.71192(12) 0.03012(11) 0.01295(8) 0.0226(2) Uani d . 1 . .
H H11C 0.6544 -0.0424 -0.0434 0.027 Uiso calc R 1 . .
C C12C 0.81653(11) 0.02660(11) 0.07228(8) 0.0193(2) Uani d . 1 . .
H H12C 0.8282 -0.0485 0.0545 0.023 Uiso calc R 1 . .
C C13C 0.90527(10) 0.13340(10) 0.15846(7) 0.01460(18) Uani d . 1 . .
C C14C 1.01912(10) 0.12450(10) 0.22050(7) 0.01462(18) Uani d . 1 . .
C C15C 0.95875(11) 0.00734(10) 0.24858(8) 0.0194(2) Uani d . 1 . .
H H15G 0.8980 0.0188 0.2848 0.029 Uiso calc R 1 . .
H H15H 1.0297 0.0013 0.2880 0.029 Uiso calc R 1 . .
H H15I 0.9111 -0.0707 0.1904 0.029 Uiso calc R 1 . .
C C16C 1.11272(11) 0.10352(11) 0.15848(8) 0.0197(2) Uani d . 1 . .
H H16G 1.1483 0.1751 0.1397 0.030 Uiso calc R 1 . .
H H16H 1.0627 0.0248 0.1011 0.030 Uiso calc R 1 . .
H H16I 1.1853 0.0977 0.1962 0.030 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C6A . . 117.35(10) ?
C2A C1A C14A . . 120.03(9) ?
C6A C1A C14A . . 122.55(9) ?
C3A C2A C1A . . 121.50(10) ?
C3A C2A H2AA . . 119.3 ?
C1A C2A H2AA . . 119.3 ?
C2A C3A C4A . . 120.49(10) ?
C2A C3A H3AA . . 119.8 ?
C4A C3A H3AA . . 119.8 ?
C5A C4A C3A . . 119.08(10) ?
C5A C4A H4AA . . 120.5 ?
C3A C4A H4AA . . 120.5 ?
C4A C5A C6A . . 120.61(10) ?
C4A C5A H5AA . . 119.7 ?
C6A C5A H5AA . . 119.7 ?
C1A C6A C5A . . 120.93(10) ?
C1A C6A C7A . . 121.15(9) ?
C5A C6A C7A . . 117.90(9) ?
O1A C7A C6A . . 121.08(10) ?
O1A C7A C8A . . 121.12(10) ?
C6A C7A C8A . . 117.80(9) ?
C13A C8A C9A . . 120.68(10) ?
C13A C8A C7A . . 121.17(9) ?
C9A C8A C7A . . 118.15(9) ?
C10A C9A C8A . . 120.83(10) ?
C10A C9A H9AA . . 119.6 ?
C8A C9A H9AA . . 119.6 ?
C9A C10A C11A . . 119.01(10) ?
C9A C10A H10A . . 120.5 ?
C11A C10A H10A . . 120.5 ?
C12A C11A C10A . . 120.43(10) ?
C12A C11A H11A . . 119.8 ?
C10A C11A H11A . . 119.8 ?
C11A C12A C13A . . 121.57(10) ?
C11A C12A H12A . . 119.2 ?
C13A C12A H12A . . 119.2 ?
C8A C13A C12A . . 117.44(10) ?
C8A C13A C14A . . 122.81(9) ?
C12A C13A C14A . . 119.69(9) ?
C13A C14A C1A . . 112.91(8) ?
C13A C14A C16A . . 109.53(8) ?
C1A C14A C16A . . 109.86(9) ?
C13A C14A C15A . . 107.85(8) ?
C1A C14A C15A . . 107.88(8) ?
C16A C14A C15A . . 108.70(9) ?
C14A C15A H15A . . 109.5 ?
C14A C15A H15B . . 109.5 ?
H15A C15A H15B . . 109.5 ?
C14A C15A H15C . . 109.5 ?
H15A C15A H15C . . 109.5 ?
H15B C15A H15C . . 109.5 ?
C14A C16A H16A . . 109.5 ?
C14A C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
C14A C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C6B C1B C2B . . 117.54(9) ?
C6B C1B C14B . . 122.94(9) ?
C2B C1B C14B . . 119.46(9) ?
C3B C2B C1B . . 121.51(10) ?
C3B C2B H2BA . . 119.2 ?
C1B C2B H2BA . . 119.2 ?
C4B C3B C2B . . 120.13(10) ?
C4B C3B H3BA . . 119.9 ?
C2B C3B H3BA . . 119.9 ?
C5B C4B C3B . . 119.62(10) ?
C5B C4B H4BA . . 120.2 ?
C3B C4B H4BA . . 120.2 ?
C4B C5B C6B . . 120.39(10) ?
C4B C5B H5BA . . 119.8 ?
C6B C5B H5BA . . 119.8 ?
C1B C6B C5B . . 120.78(10) ?
C1B C6B C7B . . 121.12(9) ?
C5B C6B C7B . . 118.08(9) ?
O1B C7B C6B . . 120.70(10) ?
O1B C7B C8B . . 121.46(10) ?
C6B C7B C8B . . 117.83(9) ?
C13B C8B C9B . . 120.44(10) ?
C13B C8B C7B . . 121.31(9) ?
C9B C8B C7B . . 118.25(9) ?
C10B C9B C8B . . 120.80(10) ?
C10B C9B H9BA . . 119.6 ?
C8B C9B H9BA . . 119.6 ?
C9B C10B C11B . . 119.22(10) ?
C9B C10B H10B . . 120.4 ?
C11B C10B H10B . . 120.4 ?
C12B C11B C10B . . 120.30(10) ?
C12B C11B H11B . . 119.9 ?
C10B C11B H11B . . 119.9 ?
C11B C12B C13B . . 121.56(10) ?
C11B C12B H12B . . 119.2 ?
C13B C12B H12B . . 119.2 ?
C8B C13B C12B . . 117.68(9) ?
C8B C13B C14B . . 122.66(9) ?
C12B C13B C14B . . 119.63(9) ?
C1B C14B C13B . . 113.08(8) ?
C1B C14B C15B . . 109.74(9) ?
C13B C14B C15B . . 109.38(8) ?
C1B C14B C16B . . 107.61(8) ?
C13B C14B C16B . . 107.82(8) ?
C15B C14B C16B . . 109.10(9) ?
C14B C15B H15D . . 109.5 ?
C14B C15B H15E . . 109.5 ?
H15D C15B H15E . . 109.5 ?
C14B C15B H15F . . 109.5 ?
H15D C15B H15F . . 109.5 ?
H15E C15B H15F . . 109.5 ?
C14B C16B H16D . . 109.5 ?
C14B C16B H16E . . 109.5 ?
H16D C16B H16E . . 109.5 ?
C14B C16B H16F . . 109.5 ?
H16D C16B H16F . . 109.5 ?
H16E C16B H16F . . 109.5 ?
C6C C1C C2C . . 117.59(9) ?
C6C C1C C14C . . 122.92(9) ?
C2C C1C C14C . . 119.48(9) ?
C3C C2C C1C . . 121.57(10) ?
C3C C2C H2CA . . 119.2 ?
C1C C2C H2CA . . 119.2 ?
C2C C3C C4C . . 120.06(10) ?
C2C C3C H3CA . . 120.0 ?
C4C C3C H3CA . . 120.0 ?
C5C C4C C3C . . 119.55(10) ?
C5C C4C H4CA . . 120.2 ?
C3C C4C H4CA . . 120.2 ?
C4C C5C C6C . . 120.42(10) ?
C4C C5C H5CA . . 119.8 ?
C6C C5C H5CA . . 119.8 ?
C1C C6C C5C . . 120.78(10) ?
C1C C6C C7C . . 121.40(9) ?
C5C C6C C7C . . 117.82(9) ?
O1C C7C C8C . . 120.98(10) ?
O1C C7C C6C . . 121.04(10) ?
C8C C7C C6C . . 117.98(9) ?
C13C C8C C9C . . 120.82(9) ?
C13C C8C C7C . . 121.05(9) ?
C9C C8C C7C . . 118.12(9) ?
C10C C9C C8C . . 120.96(10) ?
C10C C9C H9CA . . 119.5 ?
C8C C9C H9CA . . 119.5 ?
C9C C10C C11C . . 118.83(10) ?
C9C C10C H10C . . 120.6 ?
C11C C10C H10C . . 120.6 ?
C12C C11C C10C . . 120.45(10) ?
C12C C11C H11C . . 119.8 ?
C10C C11C H11C . . 119.8 ?
C11C C12C C13C . . 121.79(10) ?
C11C C12C H12C . . 119.1 ?
C13C C12C H12C . . 119.1 ?
C8C C13C C12C . . 117.14(9) ?
C8C C13C C14C . . 123.28(9) ?
C12C C13C C14C . . 119.57(9) ?
C1C C14C C13C . . 113.28(8) ?
C1C C14C C15C . . 108.61(8) ?
C13C C14C C15C . . 108.91(8) ?
C1C C14C C16C . . 108.38(8) ?
C13C C14C C16C . . 108.09(8) ?
C15C C14C C16C . . 109.54(8) ?
C14C C15C H15G . . 109.5 ?
C14C C15C H15H . . 109.5 ?
H15G C15C H15H . . 109.5 ?
C14C C15C H15I . . 109.5 ?
H15G C15C H15I . . 109.5 ?
H15H C15C H15I . . 109.5 ?
C14C C16C H16G . . 109.5 ?
C14C C16C H16H . . 109.5 ?
H16G C16C H16H . . 109.5 ?
C14C C16C H16I . . 109.5 ?
H16G C16C H16I . . 109.5 ?
H16H C16C H16I . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C7A . 1.2286(13) ?
C1A C2A . 1.4013(14) ?
C1A C6A . 1.4016(14) ?
C1A C14A . 1.5309(14) ?
C2A C3A . 1.3908(16) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.3920(17) ?
C3A H3AA . 0.9300 ?
C4A C5A . 1.3800(16) ?
C4A H4AA . 0.9300 ?
C5A C6A . 1.4061(14) ?
C5A H5AA . 0.9300 ?
C6A C7A . 1.4787(14) ?
C7A C8A . 1.4800(15) ?
C8A C13A . 1.4020(14) ?
C8A C9A . 1.4051(14) ?
C9A C10A . 1.3804(16) ?
C9A H9AA . 0.9300 ?
C10A C11A . 1.3945(17) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.3867(16) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.4037(15) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.5235(14) ?
C14A C16A . 1.5359(14) ?
C14A C15A . 1.5487(14) ?
C15A H15A . 0.9600 ?
C15A H15B . 0.9600 ?
C15A H15C . 0.9600 ?
C16A H16A . 0.9600 ?
C16A H16B . 0.9600 ?
C16A H16C . 0.9600 ?
O1B C7B . 1.2292(13) ?
C1B C6B . 1.4015(14) ?
C1B C2B . 1.4032(14) ?
C1B C14B . 1.5254(14) ?
C2B C3B . 1.3912(15) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.3889(17) ?
C3B H3BA . 0.9300 ?
C4B C5B . 1.3814(17) ?
C4B H4BA . 0.9300 ?
C5B C6B . 1.4058(14) ?
C5B H5BA . 0.9300 ?
C6B C7B . 1.4795(15) ?
C7B C8B . 1.4801(14) ?
C8B C13B . 1.4035(14) ?
C8B C9B . 1.4082(14) ?
C9B C10B . 1.3801(16) ?
C9B H9BA . 0.9300 ?
C10B C11B . 1.3957(16) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.3871(15) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.4040(14) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.5281(14) ?
C14B C15B . 1.5430(15) ?
C14B C16B . 1.5503(15) ?
C15B H15D . 0.9600 ?
C15B H15E . 0.9600 ?
C15B H15F . 0.9600 ?
C16B H16D . 0.9600 ?
C16B H16E . 0.9600 ?
C16B H16F . 0.9600 ?
O1C C7C . 1.2280(13) ?
C1C C6C . 1.3998(14) ?
C1C C2C . 1.4075(14) ?
C1C C14C . 1.5254(14) ?
C2C C3C . 1.3861(15) ?
C2C H2CA . 0.9300 ?
C3C C4C . 1.3939(17) ?
C3C H3CA . 0.9300 ?
C4C C5C . 1.3836(16) ?
C4C H4CA . 0.9300 ?
C5C C6C . 1.4043(14) ?
C5C H5CA . 0.9300 ?
C6C C7C . 1.4818(14) ?
C7C C8C . 1.4786(14) ?
C8C C13C . 1.4004(14) ?
C8C C9C . 1.4076(14) ?
C9C C10C . 1.3800(15) ?
C9C H9CA . 0.9300 ?
C10C C11C . 1.3931(17) ?
C10C H10C . 0.9300 ?
C11C C12C . 1.3889(15) ?
C11C H11C . 0.9300 ?
C12C C13C . 1.4047(14) ?
C12C H12C . 0.9300 ?
C13C C14C . 1.5260(14) ?
C14C C15C . 1.5485(14) ?
C14C C16C . 1.5494(14) ?
C15C H15G . 0.9600 ?
C15C H15H . 0.9600 ?
C15C H15I . 0.9600 ?
C16C H16G . 0.9600 ?
C16C H16H . 0.9600 ?
C16C H16I . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10A H10A O1C 1_455 0.9300 2.5200 3.4097(16) 160.00 yes
C10C H10C O1B 2_665 0.9300 2.5900 3.4374(18) 151.00 yes
C3C H3CA O1A 2_766 0.9300 2.4500 3.2287(17) 141.00 yes
C15B H15D O1B 2_665 0.9600 2.4300 3.3568(18) 161.00 yes
C16A H16A O1A 2_676 0.9600 2.4800 3.3934(16) 159.00 yes
C3A H3AA Cg13 1_565 0.9300 2.6900 3.3996(14) 134.00 yes
C3B H3BA Cg13 2_765 0.9300 2.7700 3.3715(14) 123.00 yes
C15A H15B Cg15 1_565 0.9600 2.7100 3.4915(15) 139.00 yes
C15C H15G Cg1 1_545 0.9600 2.9600 3.8656(13) 158.00 yes
C16C H16G Cg7 2_765 0.9600 2.9100 3.7432(14) 145.00 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . -0.26(15) ?
C14A C1A C2A C3A . . . . -177.26(9) ?
C1A C2A C3A C4A . . . . 1.80(16) ?
C2A C3A C4A C5A . . . . -1.52(16) ?
C3A C4A C5A C6A . . . . -0.26(16) ?
C2A C1A C6A C5A . . . . -1.52(14) ?
C14A C1A C6A C5A . . . . 175.40(9) ?
C2A C1A C6A C7A . . . . 176.71(9) ?
C14A C1A C6A C7A . . . . -6.38(14) ?
C4A C5A C6A C1A . . . . 1.81(15) ?
C4A C5A C6A C7A . . . . -176.48(10) ?
C1A C6A C7A O1A . . . . 175.70(10) ?
C5A C6A C7A O1A . . . . -6.02(15) ?
C1A C6A C7A C8A . . . . -4.97(14) ?
C5A C6A C7A C8A . . . . 173.31(9) ?
O1A C7A C8A C13A . . . . -172.58(10) ?
C6A C7A C8A C13A . . . . 8.10(14) ?
O1A C7A C8A C9A . . . . 6.77(15) ?
C6A C7A C8A C9A . . . . -172.56(9) ?
C13A C8A C9A C10A . . . . 0.37(15) ?
C7A C8A C9A C10A . . . . -178.98(9) ?
C8A C9A C10A C11A . . . . 1.02(16) ?
C9A C10A C11A C12A . . . . -0.68(16) ?
C10A C11A C12A C13A . . . . -1.05(17) ?
C9A C8A C13A C12A . . . . -2.02(15) ?
C7A C8A C13A C12A . . . . 177.31(9) ?
C9A C8A C13A C14A . . . . -179.17(9) ?
C7A C8A C13A C14A . . . . 0.16(15) ?
C11A C12A C13A C8A . . . . 2.37(16) ?
C11A C12A C13A C14A . . . . 179.62(10) ?
C8A C13A C14A C1A . . . . -10.51(13) ?
C12A C13A C14A C1A . . . . 172.40(9) ?
C8A C13A C14A C16A . . . . -133.28(10) ?
C12A C13A C14A C16A . . . . 49.63(12) ?
C8A C13A C14A C15A . . . . 108.59(11) ?
C12A C13A C14A C15A . . . . -68.50(12) ?
C2A C1A C14A C13A . . . . -169.52(9) ?
C6A C1A C14A C13A . . . . 13.65(13) ?
C2A C1A C14A C16A . . . . -46.94(12) ?
C6A C1A C14A C16A . . . . 136.23(10) ?
C2A C1A C14A C15A . . . . 71.40(12) ?
C6A C1A C14A C15A . . . . -105.43(11) ?
C6B C1B C2B C3B . . . . -0.66(16) ?
C14B C1B C2B C3B . . . . -177.93(10) ?
C1B C2B C3B C4B . . . . 1.40(17) ?
C2B C3B C4B C5B . . . . -0.92(17) ?
C3B C4B C5B C6B . . . . -0.26(17) ?
C2B C1B C6B C5B . . . . -0.53(15) ?
C14B C1B C6B C5B . . . . 176.64(9) ?
C2B C1B C6B C7B . . . . 177.92(9) ?
C14B C1B C6B C7B . . . . -4.92(15) ?
C4B C5B C6B C1B . . . . 1.00(16) ?
C4B C5B C6B C7B . . . . -177.50(10) ?
C1B C6B C7B O1B . . . . 176.03(10) ?
C5B C6B C7B O1B . . . . -5.48(15) ?
C1B C6B C7B C8B . . . . -4.30(15) ?
C5B C6B C7B C8B . . . . 174.19(9) ?
O1B C7B C8B C13B . . . . -173.65(10) ?
C6B C7B C8B C13B . . . . 6.68(14) ?
O1B C7B C8B C9B . . . . 5.42(15) ?
C6B C7B C8B C9B . . . . -174.25(9) ?
C13B C8B C9B C10B . . . . 0.44(16) ?
C7B C8B C9B C10B . . . . -178.64(10) ?
C8B C9B C10B C11B . . . . 0.04(16) ?
C9B C10B C11B C12B . . . . -0.10(16) ?
C10B C11B C12B C13B . . . . -0.32(16) ?
C9B C8B C13B C12B . . . . -0.83(15) ?
C7B C8B C13B C12B . . . . 178.22(9) ?
C9B C8B C13B C14B . . . . -178.93(9) ?
C7B C8B C13B C14B . . . . 0.12(15) ?
C11B C12B C13B C8B . . . . 0.77(15) ?
C11B C12B C13B C14B . . . . 178.93(10) ?
C6B C1B C14B C13B . . . . 10.95(14) ?
C2B C1B C14B C13B . . . . -171.94(9) ?
C6B C1B C14B C15B . . . . 133.38(10) ?
C2B C1B C14B C15B . . . . -49.51(12) ?
C6B C1B C14B C16B . . . . -108.02(11) ?
C2B C1B C14B C16B . . . . 69.10(12) ?
C8B C13B C14B C1B . . . . -8.51(14) ?
C12B C13B C14B C1B . . . . 173.42(9) ?
C8B C13B C14B C15B . . . . -131.14(10) ?
C12B C13B C14B C15B . . . . 50.80(12) ?
C8B C13B C14B C16B . . . . 110.33(11) ?
C12B C13B C14B C16B . . . . -67.73(12) ?
C6C C1C C2C C3C . . . . 1.30(16) ?
C14C C1C C2C C3C . . . . -178.80(10) ?
C1C C2C C3C C4C . . . . -0.35(17) ?
C2C C3C C4C C5C . . . . -0.68(18) ?
C3C C4C C5C C6C . . . . 0.72(18) ?
C2C C1C C6C C5C . . . . -1.25(15) ?
C14C C1C C6C C5C . . . . 178.85(9) ?
C2C C1C C6C C7C . . . . 179.17(9) ?
C14C C1C C6C C7C . . . . -0.73(15) ?
C4C C5C C6C C1C . . . . 0.27(16) ?
C4C C5C C6C C7C . . . . 179.86(10) ?
C1C C6C C7C O1C . . . . -178.21(10) ?
C5C C6C C7C O1C . . . . 2.20(16) ?
C1C C6C C7C C8C . . . . 2.14(14) ?
C5C C6C C7C C8C . . . . -177.45(9) ?
O1C C7C C8C C13C . . . . 179.49(10) ?
C6C C7C C8C C13C . . . . -0.86(14) ?
O1C C7C C8C C9C . . . . -1.52(15) ?
C6C C7C C8C C9C . . . . 178.13(9) ?
C13C C8C C9C C10C . . . . 0.14(16) ?
C7C C8C C9C C10C . . . . -178.85(10) ?
C8C C9C C10C C11C . . . . 0.35(16) ?
C9C C10C C11C C12C . . . . -0.69(17) ?
C10C C11C C12C C13C . . . . 0.55(17) ?
C9C C8C C13C C12C . . . . -0.28(14) ?
C7C C8C C13C C12C . . . . 178.68(9) ?
C9C C8C C13C C14C . . . . 179.19(9) ?
C7C C8C C13C C14C . . . . -1.85(15) ?
C11C C12C C13C C8C . . . . -0.06(15) ?
C11C C12C C13C C14C . . . . -179.55(10) ?
C6C C1C C14C C13C . . . . -1.78(13) ?
C2C C1C C14C C13C . . . . 178.33(9) ?
C6C C1C C14C C15C . . . . -122.91(10) ?
C2C C1C C14C C15C . . . . 57.19(12) ?
C6C C1C C14C C16C . . . . 118.17(10) ?
C2C C1C C14C C16C . . . . -61.73(12) ?
C8C C13C C14C C1C . . . . 3.08(13) ?
C12C C13C C14C C1C . . . . -177.46(9) ?
C8C C13C C14C C15C . . . . 124.05(10) ?
C12C C13C C14C C15C . . . . -56.49(12) ?
C8C C13C C14C C16C . . . . -117.03(10) ?
C12C C13C C14C C16C . . . . 62.43(12) ?
