#------------------------------------------------------------------------------
#$Date: 2022-08-09 02:11:49 +0300 (Tue, 09 Aug 2022) $
#$Revision: 277157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710919.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_7710919
loop_
_publ_author_name
'Mitzel, Norbert Werner'
'Aders, Niklas'
'Lamm, Jan-Hendrik'
'Beckmann, Jean Louis'
'Neumann, Beate'
'Stammler, Georg'
_publ_section_title
;
 Synthesis of bi- and tetradentate poly-Lewis acids by hydroalumination of
 poly-alkynyl-anthracene derivatives
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02118H
_journal_year                    2022
_chemical_formula_moiety         'C24 H22 O2'
_chemical_formula_sum            'C24 H22 O2'
_chemical_formula_weight         342.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-03
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                91.128(3)
_cell_angle_beta                 106.294(3)
_cell_angle_gamma                112.674(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2137(3)
_cell_length_b                   10.7277(4)
_cell_length_c                   11.1202(3)
_cell_measurement_reflns_used    8790
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.4170
_cell_measurement_theta_min      4.1880
_cell_volume                     963.26(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  30.00   1.00    1.00    --  -38.50  37.00  90.00   87
  2  ω    -57.00  26.00   1.00    1.00    --  -38.50  37.00-180.00   83
  3  ω    -44.00  18.00   1.00    1.00    --  -38.50  37.00 -90.00   62
  4  ω    -58.00  17.00   1.00    1.00    --  -38.50  37.00   0.00   75
  5  ω     44.00  82.00   1.00    1.00    --   42.70-125.00-120.00   38
  6  ω     22.00  55.00   1.00    1.00    --   42.70  37.00 -60.00   33
  7  ω     13.00  38.00   1.00    1.00    --   42.70  77.00-172.00   25
  8  ω     16.00 104.00   1.00    1.00    --   42.70  65.00-174.00   88
  9  ω     32.00  76.00   1.00    1.00    --   42.70 -99.00  30.00   44
 10  ω     26.00  56.00   1.00    1.00    --   42.70  57.00 150.00   30
 11  ω     18.00 103.00   1.00    1.00    --   42.70  57.00  90.00   85
 12  ω     24.00 101.00   1.00    1.00    --   42.70  37.00  30.00   77
 13  ω     27.00  92.00   1.00    1.00    --   42.70  57.00 -60.00   65
 14  ω     12.00  42.00   1.00    1.00    --   42.70  81.00  37.91   30
 15  ω     12.00  38.00   1.00    1.00    --   42.70  78.00-107.99   26
 16  ω     12.00  41.00   1.00    1.00    --   42.70  81.00 -34.51   29
 17  ω     85.00 143.00   1.00    2.00    --  111.00  61.00  30.00   58
 18  ω     78.00 107.00   1.00    2.00    --  111.00-102.00  74.04   29
 19  ω    129.00 178.00   1.00    2.00    --  111.00  70.00  95.89   49
 20  ω     85.00 174.00   1.00    2.00    --  111.00  59.00 -14.88   89
 21  ω     82.00 107.00   1.00    2.00    --  111.00 -94.00-150.00   25
 22  ω    129.00 172.00   1.00    2.00    --  111.00  45.00-150.00   43
 23  ω    146.00 177.00   1.00    2.00    --  111.00  63.00-138.56   31
 24  ω     90.00 117.00   1.00    2.00    --  111.00  45.00 150.00   27
 25  ω     90.00 115.00   1.00    2.00    --  111.00  45.00  90.00   25
 26  ω    122.00 151.00   1.00    2.00    --  111.00  45.00  90.00   29
 27  ω     43.00  69.00   1.00    2.00    --  111.00 -61.00 -30.00   26
 28  ω     88.00 137.00   1.00    2.00    --  111.00 -61.00 -30.00   49
 29  ω     47.00  74.00   1.00    2.00    --  111.00-125.00 -60.00   27
 30  ω     85.00 113.00   1.00    2.00    --  111.00  61.00 -30.00   28
 31  ω     83.00 121.00   1.00    2.00    --  111.00  70.00  95.89   38
 32  ω     91.00 116.00   1.00    2.00    --  111.00  45.00-150.00   25
 33  ω     85.00 178.00   1.00    2.00    --  111.00  61.00 120.00   93
 34  ω     84.00 129.00   1.00    2.00    --  111.00  63.00-138.56   45
 35  ω     89.00 120.00   1.00    2.00    --  111.00  45.00 -60.00   31
 36  ω    131.00 173.00   1.00    2.00    --  111.00  61.00-180.00   42
 37  ω     84.00 132.00   1.00    2.00    --  111.00  65.00-106.17   48
 38  ω     87.00 157.00   1.00    2.00    --  111.00  61.00   5.79   70
 39  ω     85.00 111.00   1.00    2.00    --  111.00  61.00-180.00   26
 40  ω     66.00 107.00   1.00    2.00    --  111.00-125.00   0.00   41
 41  ω     85.00 113.00   1.00    2.00    --  111.00  61.00  60.00   28
 42  ω     56.00 113.00   1.00    2.00    --  111.00-125.00 150.00   57
 43  ω    146.00 176.00   1.00    2.00    --  111.00  61.00-120.00   30
 44  ω     86.00 114.00   1.00    2.00    --  111.00  61.00 -90.00   28
 45  ω    124.00 168.00   1.00    2.00    --  111.00  61.00 -90.00   44
 46  ω     32.00  79.00   1.00    2.00    --  111.00 -94.00-150.00   47
 47  ω     90.00 178.00   1.00    2.00    --  111.00  45.00  60.00   88
 48  ω     85.00 157.00   1.00    2.00    --  111.00  61.00 150.00   72
 49  ω     85.00 113.00   1.00    2.00    --  111.00  61.00-150.00   28
 50  ω    142.00 174.00   1.00    2.00    --  111.00  61.00-150.00   32
 51  ω     85.00 120.00   1.00    2.00    --  111.00  61.00 -60.00   35
 52  ω    125.00 162.00   1.00    2.00    --  111.00  61.00 -60.00   37
 53  ω     85.00 124.00   1.00    2.00    --  111.00  61.00   0.00   39
 54  ω    152.00 177.00   1.00    2.00    --  111.00  61.00   0.00   25
 55  ω     85.00 116.00   1.00    2.00    --  111.00  61.00  90.00   31
 56  ω     92.00 127.00   1.00    2.00    --  111.00  45.00  30.00   35
 57  ω     88.00 169.00   1.00    2.00    --  111.00  46.00 -28.94   81
 58  ω     85.00 128.00   1.00    2.00    --  111.00  61.00-120.00   43
 59  ω     43.00  97.00   1.00    2.00    --  111.00-125.00-180.00   54
 60  ω     77.00 113.00   1.00    2.00    --  111.00-125.00 -60.00   36
 61  ω     71.00 108.00   1.00    2.00    --  111.00-107.00  44.00   37
 62  ω    114.00 169.00   1.00    2.00    --  111.00 125.00   0.00   55
 63  ω     36.00  64.00   1.00    2.00    --  111.00-107.00  44.00   28
 64  ω     97.00 124.00   1.00    2.00    --  111.00 -77.00 -90.00   27
 65  ω     71.00 106.00   1.00    2.00    --  111.00 -94.00-180.00   35
 66  ω    122.00 176.00   1.00    2.00    --  111.00 125.00  60.00   54
 67  ω     33.00  60.00   1.00    2.00    --  111.00 -94.00-180.00   27
 68  ω     88.00 113.00   1.00    2.00    --  111.00-125.00  30.00   25
 69  ω     82.00 111.00   1.00    2.00    --  111.00-125.00-150.00   29
 70  ω     45.00  78.00   1.00    2.00    --  111.00 -45.00   0.00   33
 71  ω     85.00 175.00   1.00    2.00    --  111.00  60.00 166.32   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_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  0.0222
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17949
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.395
_diffrn_reflns_theta_min         4.186
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
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    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0388
_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)+(0.0657P)²+0.0887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3196
_reflns_number_total             3951
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 5.0864° 
around [0.40 -0.91 -0.06] (reciprocal) or [0.16 -0.99 -0.04] (direct)
;
_cod_data_source_file            d2dt02118h2.cif
_cod_data_source_block           3
_cod_database_code               7710919
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C24 H22 O2'
_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   0.945
_shelx_estimated_absorpt_t_min   0.882
_olex2_refinement_description
;
1. Others
 Fixed Sof: O2(0.5) H2(0.5) O3(0.5) H3(0.5) C13(0.5) C14(0.5) H14(0.5)
 C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) C18(0.5) H18(0.5) C19(0.5)
 C20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5)
 C25(0.5) H25(0.5) C26(0.5) C27(0.5) C28(0.5) C29(0.5) C30(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) C33(0.5)
 C34(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.46338(13) 0.42732(9) 0.33004(8) 0.0517(3) Uani 1 1 d . . . . .
H1 H 0.425(3) 0.488(3) 0.352(2) 0.110(8) Uiso 1 1 d . . . . .
C1 C 0.88173(14) 0.82572(10) 0.26389(10) 0.0367(3) Uani 1 1 d . . . . .
C2 C 0.96171(15) 0.86691(12) 0.17564(11) 0.0413(3) Uani 1 1 d . . . . .
H2A H 0.9226(17) 0.8060(15) 0.0944(14) 0.045(4) Uiso 1 1 d . . . . .
C3 C 1.10128(15) 0.99345(12) 0.19951(12) 0.0433(3) Uani 1 1 d . . . . .
H3A H 1.1555(18) 1.0192(15) 0.1335(14) 0.046(4) Uiso 1 1 d . . . . .
C4 C 1.15909(15) 1.07720(11) 0.31157(11) 0.0400(3) Uani 1 1 d . . . . .
H4 H 1.2583(18) 1.1663(15) 0.3296(13) 0.046(4) Uiso 1 1 d . . . . .
C5 C 1.08051(13) 1.03956(10) 0.40706(10) 0.0344(2) Uani 1 1 d . . . . .
C6 C 1.13788(13) 1.12435(11) 0.52287(11) 0.0363(3) Uani 1 1 d . . . . .
H6 H 1.2331(18) 1.2111(15) 0.5386(13) 0.044(4) Uiso 1 1 d . . . . .
C7 C 1.06113(13) 1.08811(10) 0.61600(10) 0.0338(2) Uani 1 1 d . . . . .
C8 C 0.74394(14) 0.69522(11) 0.24134(10) 0.0386(3) Uani 1 1 d . . . . .
C9 C 0.63306(15) 0.58586(11) 0.22733(10) 0.0404(3) Uani 1 1 d . . . . .
C10 C 0.49856(16) 0.44843(11) 0.21177(10) 0.0442(3) Uani 1 1 d . . . . .
C11 C 0.5565(2) 0.33919(13) 0.18288(15) 0.0579(4) Uani 1 1 d . . . . .
H11A H 0.671(3) 0.353(2) 0.257(2) 0.083(6) Uiso 1 1 d . . . . .
H11B H 0.578(2) 0.3479(17) 0.1014(16) 0.062(4) Uiso 1 1 d . . . . .
H11C H 0.467(2) 0.2456(19) 0.1781(16) 0.068(5) Uiso 1 1 d . . . . .
C12 C 0.34175(17) 0.43523(15) 0.11016(12) 0.0543(4) Uani 1 1 d . . . . .
H12A H 0.251(2) 0.3428(19) 0.1060(16) 0.069(5) Uiso 1 1 d . . . . .
H12B H 0.359(2) 0.4427(16) 0.0258(16) 0.059(4) Uiso 1 1 d . . . . .
H12C H 0.304(2) 0.5089(19) 0.1329(17) 0.067(5) Uiso 1 1 d . . . . .
O2 O 0.3350(3) 0.5737(2) 0.42249(18) 0.0485(5) Uani 0.5 1 d . . P A -1
H2 H 0.377(6) 0.584(4) 0.495(5) 0.057(11) Uiso 0.5 1 d . . P B -1
O3 O 0.5680(4) 1.3588(2) -0.4558(2) 0.0497(5) Uani 0.5 1 d . . P A -1
H3 H 0.550(7) 1.388(5) -0.539(5) 0.095(18) Uiso 0.5 1 d . . P C -1
C13 C 0.2197(6) 0.7467(4) 0.0323(5) 0.0352(8) Uani 0.5 1 d . . P A -1
C14 C 0.0810(6) 0.6741(5) -0.0667(5) 0.0467(10) Uani 0.5 1 d . . P A -1
H14 H -0.007(5) 0.590(4) -0.046(4) 0.061(12) Uiso 0.5 1 d . . P D -1
C15 C 0.0622(5) 0.7114(5) -0.1893(4) 0.0489(9) Uani 0.5 1 d . . P A -1
H15 H -0.032(6) 0.654(5) -0.255(4) 0.073(13) Uiso 0.5 1 d . . P E -1
C16 C 0.1836(5) 0.8208(5) -0.2108(4) 0.0404(8) Uani 0.5 1 d . . P A -1
H16 H 0.173(4) 0.850(4) -0.298(3) 0.048(9) Uiso 0.5 1 d . . P F -1
C17 C 0.3322(5) 0.9001(4) -0.1126(4) 0.0301(7) Uani 0.5 1 d . . P A -1
C18 C 0.4578(6) 1.0125(4) -0.1335(4) 0.0305(8) Uani 0.5 1 d . . P A -1
H18 H 0.441(4) 1.035(3) -0.222(3) 0.034(7) Uiso 0.5 1 d . . P G -1
C19 C 0.6060(5) 1.0872(4) -0.0375(4) 0.0287(8) Uani 0.5 1 d . . P A -1
C20 C 0.7379(7) 1.2022(4) -0.0566(5) 0.0397(10) Uani 0.5 1 d . . P A -1
C21 C 0.8811(7) 1.2725(4) 0.0414(6) 0.0478(11) Uani 0.5 1 d . . P A -1
H21 H 0.978(6) 1.350(5) 0.032(4) 0.064(14) Uiso 0.5 1 d . . P H -1
C22 C 0.9030(5) 1.2305(4) 0.1644(4) 0.0457(9) Uani 0.5 1 d . . P A -1
H22 H 1.025(6) 1.285(4) 0.240(4) 0.063(11) Uiso 0.5 1 d . . P I -1
C23 C 0.7812(5) 1.1219(4) 0.1864(4) 0.0345(8) Uani 0.5 1 d . . P A -1
H23 H 0.794(4) 1.090(3) 0.274(3) 0.040(8) Uiso 0.5 1 d . . P J -1
C24 C 0.6292(5) 1.0471(4) 0.0875(4) 0.0287(7) Uani 0.5 1 d . . P A -1
C25 C 0.4996(5) 0.9361(4) 0.1089(4) 0.0270(8) Uani 0.5 1 d . . P A -1
H25 H 0.517(3) 0.906(3) 0.193(3) 0.029(7) Uiso 0.5 1 d . . P K -1
C26 C 0.3527(5) 0.8620(4) 0.0123(4) 0.0285(8) Uani 0.5 1 d . . P A -1
C27 C 0.2323(5) 0.7128(4) 0.1560(4) 0.0363(8) Uani 0.5 1 d . . P A -1
C28 C 0.2499(6) 0.6915(5) 0.2615(5) 0.0371(9) Uani 0.5 1 d . . P A -1
C29 C 0.2733(11) 0.6830(10) 0.3969(8) 0.0345(15) Uani 0.5 1 d . . P A -1
C30 C 0.1107(6) 0.6392(6) 0.4246(4) 0.0477(10) Uani 0.5 1 d . . P A -1
H30A H 0.070(4) 0.713(4) 0.409(3) 0.057(9) Uiso 0.5 1 d . . P L -1
H30B H 0.136(4) 0.635(3) 0.523(3) 0.047(8) Uiso 0.5 1 d . . P M -1
H30C H 0.037(5) 0.545(4) 0.364(3) 0.055(10) Uiso 0.5 1 d . . P N -1
C31 C 0.4018(5) 0.8146(4) 0.4768(4) 0.0480(10) Uani 0.5 1 d . . P A -1
H31A H 0.515(5) 0.837(4) 0.463(4) 0.073(11) Uiso 0.5 1 d . . P O -1
H31B H 0.431(6) 0.803(5) 0.583(5) 0.076(13) Uiso 0.5 1 d . . P P -1
H31C H 0.359(4) 0.887(3) 0.458(3) 0.039(7) Uiso 0.5 1 d . . P Q -1
C32 C 0.7190(5) 1.2417(4) -0.1851(4) 0.0422(8) Uani 0.5 1 d . . P A -1
C33 C 0.7041(6) 1.2710(5) -0.2905(5) 0.0413(10) Uani 0.5 1 d . . P A -1
C34 C 0.6899(10) 1.3081(10) -0.4198(8) 0.0357(16) Uani 0.5 1 d . . P A -1
C35 C 0.6318(8) 1.1746(5) -0.5135(5) 0.0602(13) Uani 0.5 1 d . . P A -1
H35A H 0.717(6) 1.128(4) -0.484(4) 0.081(13) Uiso 0.5 1 d . . P R -1
H35B H 0.638(6) 1.198(5) -0.601(5) 0.090(15) Uiso 0.5 1 d . . P S -1
H35C H 0.519(6) 1.104(5) -0.501(4) 0.075(11) Uiso 0.5 1 d . . P T -1
C36 C 0.8570(7) 1.4057(5) -0.4261(5) 0.0575(12) Uani 0.5 1 d . . P A -1
H36A H 0.882(5) 1.487(4) -0.370(4) 0.063(10) Uiso 0.5 1 d . . P U -1
H36B H 0.849(4) 1.430(3) -0.511(3) 0.048(8) Uiso 0.5 1 d . . P V -1
H36C H 0.969(8) 1.388(7) -0.382(6) 0.10(2) Uiso 0.5 1 d . . P W -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
0 0 1 0.0959
-1 0 0 0.0806
-1 0 -1 0.1044
1 0 -1 0.0510
1 0 1 0.0904
0 -1 0 0.0384
0 1 0 0.0606
-1 -1 0 0.0730
0 1 1 0.0787
-1 1 1 0.0788
1 -1 0 0.0742
-1 1 0 0.0779
0 -1 1 0.0925
3 0 -7 0.0643
-6 0 2 0.0783
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 O1 H1 111.4(16) . . ?
C2 C1 C7 120.02(9) . 2_776 ?
C2 C1 C8 121.07(9) . . ?
C8 C1 C7 118.88(10) . 2_776 ?
C1 C2 H2A 119.2(8) . . ?
C1 C2 C3 121.16(10) . . ?
C3 C2 H2A 119.7(8) . . ?
C2 C3 H3A 118.6(8) . . ?
C4 C3 C2 120.56(11) . . ?
C4 C3 H3A 120.8(8) . . ?
C3 C4 H4 121.1(8) . . ?
C3 C4 C5 120.72(10) . . ?
C5 C4 H4 118.1(8) . . ?
C4 C5 C7 119.29(9) . 2_776 ?
C6 C5 C4 121.60(10) . . ?
C6 C5 C7 119.11(10) . 2_776 ?
C5 C6 H6 119.4(8) . . ?
C7 C6 C5 121.73(10) . . ?
C7 C6 H6 118.9(8) . . ?
C5 C7 C1 118.25(10) 2_776 2_776 ?
C6 C7 C1 122.58(9) . 2_776 ?
C6 C7 C5 119.17(9) . 2_776 ?
C9 C8 C1 177.26(14) . . ?
C8 C9 C10 178.42(15) . . ?
O1 C10 C9 108.94(8) . . ?
O1 C10 C11 106.57(11) . . ?
O1 C10 C12 108.66(10) . . ?
C9 C10 C11 109.81(11) . . ?
C9 C10 C12 111.07(11) . . ?
C12 C10 C11 111.64(11) . . ?
C10 C11 H11A 109.6(11) . . ?
C10 C11 H11B 109.2(10) . . ?
C10 C11 H11C 109.3(10) . . ?
H11A C11 H11B 108.9(14) . . ?
H11A C11 H11C 110.5(15) . . ?
H11B C11 H11C 109.3(13) . . ?
C10 C12 H12A 108.9(10) . . ?
C10 C12 H12B 110.9(9) . . ?
C10 C12 H12C 110.0(10) . . ?
H12A C12 H12B 108.5(13) . . ?
H12A C12 H12C 108.0(14) . . ?
H12B C12 H12C 110.4(14) . . ?
C29 O2 H2 107(3) . . ?
C34 O3 H3 116(3) . . ?
C14 C13 C26 120.1(4) . . ?
C14 C13 C27 120.6(4) . . ?
C27 C13 C26 119.3(4) . . ?
C13 C14 H14 116(2) . . ?
C13 C14 C15 121.3(5) . . ?
C15 C14 H14 123(2) . . ?
C14 C15 H15 117(3) . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 122(3) . . ?
C15 C16 H16 122(2) . . ?
C15 C16 C17 121.7(4) . . ?
C17 C16 H16 116(2) . . ?
C16 C17 C26 118.5(4) . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 C26 119.2(4) . . ?
C17 C18 H18 117.3(18) . . ?
C17 C18 C19 121.9(4) . . ?
C19 C18 H18 120.7(18) . . ?
C18 C19 C20 123.1(4) . . ?
C18 C19 C24 119.1(3) . . ?
C20 C19 C24 117.8(4) . . ?
C19 C20 C32 118.6(4) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 C32 120.6(4) . . ?
C20 C21 H21 124(3) . . ?
C20 C21 C22 120.8(4) . . ?
C22 C21 H21 115(3) . . ?
C21 C22 H22 119(2) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 121(2) . . ?
C22 C23 H23 121.8(19) . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 117.5(19) . . ?
C23 C24 C19 119.7(4) . . ?
C25 C24 C19 118.6(3) . . ?
C25 C24 C23 121.7(3) . . ?
C24 C25 H25 118.9(17) . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2(17) . . ?
C17 C26 C13 118.3(4) . . ?
C25 C26 C13 122.4(4) . . ?
C25 C26 C17 119.3(4) . . ?
C28 C27 C13 176.3(4) . . ?
C27 C28 C29 172.5(7) . . ?
O2 C29 C30 108.4(7) . . ?
O2 C29 C31 109.0(6) . . ?
C28 C29 O2 104.6(6) . . ?
C28 C29 C30 111.1(6) . . ?
C28 C29 C31 111.1(7) . . ?
C31 C29 C30 112.4(7) . . ?
C29 C30 H30A 109(2) . . ?
C29 C30 H30B 107.4(17) . . ?
C29 C30 H30C 103(2) . . ?
H30A C30 H30B 105(3) . . ?
H30A C30 H30C 116(3) . . ?
H30B C30 H30C 116(3) . . ?
C29 C31 H31A 111(2) . . ?
C29 C31 H31B 111(2) . . ?
C29 C31 H31C 108.1(18) . . ?
H31A C31 H31B 102(3) . . ?
H31A C31 H31C 114(3) . . ?
H31B C31 H31C 111(3) . . ?
C33 C32 C20 178.4(5) . . ?
C32 C33 C34 178.7(6) . . ?
O3 C34 C33 109.5(6) . . ?
O3 C34 C35 107.5(6) . . ?
O3 C34 C36 113.5(7) . . ?
C33 C34 C35 108.0(6) . . ?
C33 C34 C36 110.4(6) . . ?
C36 C34 C35 107.8(6) . . ?
C34 C35 H35A 110(2) . . ?
C34 C35 H35B 110(3) . . ?
C34 C35 H35C 106(2) . . ?
H35A C35 H35B 104(4) . . ?
H35A C35 H35C 105(3) . . ?
H35B C35 H35C 121(3) . . ?
C34 C36 H36A 104(2) . . ?
C34 C36 H36B 111.1(19) . . ?
C34 C36 H36C 121(3) . . ?
H36A C36 H36B 107(3) . . ?
H36A C36 H36C 99(4) . . ?
H36B C36 H36C 113(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 0.91(3) . ?
O1 C10 1.4424(13) . ?
C1 C2 1.3686(16) . ?
C1 C7 1.4482(14) 2_776 ?
C1 C8 1.4394(14) . ?
C2 H2A 0.993(15) . ?
C2 C3 1.4196(15) . ?
C3 H3A 0.986(15) . ?
C3 C4 1.3631(16) . ?
C4 H4 1.002(15) . ?
C4 C5 1.4275(15) . ?
C5 C6 1.4023(14) . ?
C5 C7 1.4370(14) 2_776 ?
C6 H6 0.972(15) . ?
C6 C7 1.3924(16) . ?
C8 C9 1.1932(16) . ?
C9 C10 1.4833(14) . ?
C10 C11 1.525(2) . ?
C10 C12 1.518(2) . ?
C11 H11A 1.10(2) . ?
C11 H11B 0.980(17) . ?
C11 H11C 1.014(18) . ?
C12 H12A 1.011(18) . ?
C12 H12B 0.995(17) . ?
C12 H12C 1.030(19) . ?
O2 H2 0.78(5) . ?
O2 C29 1.489(10) . ?
O3 H3 0.97(5) . ?
O3 C34 1.395(10) . ?
C13 C14 1.365(5) . ?
C13 C26 1.440(5) . ?
C13 C27 1.414(7) . ?
C14 H14 1.04(4) . ?
C14 C15 1.411(7) . ?
C15 H15 0.94(5) . ?
C15 C16 1.354(6) . ?
C16 H16 1.01(4) . ?
C16 C17 1.420(5) . ?
C17 C18 1.391(5) . ?
C17 C26 1.438(6) . ?
C18 H18 1.00(3) . ?
C18 C19 1.396(5) . ?
C19 C20 1.430(5) . ?
C19 C24 1.446(6) . ?
C20 C21 1.375(6) . ?
C20 C32 1.481(7) . ?
C21 H21 0.99(5) . ?
C21 C22 1.433(8) . ?
C22 H22 1.12(5) . ?
C22 C23 1.354(5) . ?
C23 H23 1.03(3) . ?
C23 C24 1.431(4) . ?
C24 C25 1.405(5) . ?
C25 H25 0.99(3) . ?
C25 C26 1.393(4) . ?
C27 C28 1.178(8) . ?
C28 C29 1.470(11) . ?
C29 C30 1.510(11) . ?
C29 C31 1.501(9) . ?
C30 H30A 1.00(4) . ?
C30 H30B 1.06(3) . ?
C30 H30C 1.06(4) . ?
C31 H31A 1.03(4) . ?
C31 H31B 1.16(5) . ?
C31 H31C 1.00(3) . ?
C32 C33 1.204(8) . ?
C33 C34 1.483(10) . ?
C34 C35 1.568(11) . ?
C34 C36 1.514(9) . ?
C35 H35A 1.07(5) . ?
C35 H35B 1.02(5) . ?
C35 H35C 1.08(4) . ?
C36 H36A 0.97(4) . ?
C36 H36B 0.98(3) . ?
C36 H36C 1.10(6) . ?
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
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 -179.89(13) . . . . ?
C3 C4 C5 C7 -0.06(19) . . . 2_776 ?
C4 C5 C6 C7 179.77(12) . . . . ?
C5 C6 C7 C1 -179.90(11) . . . 2_776 ?
C5 C6 C7 C5 0.1(2) . . . 2_776 ?
C7 C1 C2 C3 0.2(2) 2_776 . . . ?
C7 C5 C6 C7 -0.1(2) 2_776 . . . ?
C8 C1 C2 C3 -177.75(12) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C14 C13 C26 C17 2.0(6) . . . . ?
C14 C13 C26 C25 -177.4(4) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C18 179.9(4) . . . . ?
C15 C16 C17 C26 0.0(6) . . . . ?
C16 C17 C18 C19 -177.8(4) . . . . ?
C16 C17 C26 C13 -1.2(5) . . . . ?
C16 C17 C26 C25 178.2(3) . . . . ?
C17 C18 C19 C20 179.3(4) . . . . ?
C17 C18 C19 C24 -0.4(6) . . . . ?
C18 C17 C26 C13 178.9(4) . . . . ?
C18 C17 C26 C25 -1.7(5) . . . . ?
C18 C19 C20 C21 179.8(4) . . . . ?
C18 C19 C20 C32 -2.0(6) . . . . ?
C18 C19 C24 C23 179.4(4) . . . . ?
C18 C19 C24 C25 -1.6(5) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C19 C24 C25 C26 2.0(5) . . . . ?
C20 C19 C24 C23 -0.4(6) . . . . ?
C20 C19 C24 C25 178.6(4) . . . . ?
C20 C21 C22 C23 -1.1(7) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
C22 C23 C24 C25 -178.5(4) . . . . ?
C23 C24 C25 C26 -179.0(4) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
C24 C19 C20 C32 177.8(4) . . . . ?
C24 C25 C26 C13 179.0(4) . . . . ?
C24 C25 C26 C17 -0.3(6) . . . . ?
C26 C13 C14 C15 -1.6(7) . . . . ?
C26 C17 C18 C19 2.1(6) . . . . ?
C27 C13 C14 C15 176.2(5) . . . . ?
C27 C13 C26 C17 -175.8(4) . . . . ?
C27 C13 C26 C25 4.8(7) . . . . ?
C32 C20 C21 C22 -177.0(4) . . . . ?
