#------------------------------------------------------------------------------
#$Date: 2022-08-09 02:11:49 +0300 (Tue, 09 Aug 2022) $
#$Revision: 277157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710923.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_7710923
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_absolute_configuration unk
_chemical_formula_moiety         'C36 H20'
_chemical_formula_sum            'C36 H20'
_chemical_formula_weight         452.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-15
_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                90
_cell_angle_beta                 105.596(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.97671(17)
_cell_length_b                   15.5959(3)
_cell_length_c                   10.1573(2)
_cell_measurement_reflns_used    12854
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9260
_cell_measurement_theta_min      5.7430
_cell_volume                     1217.08(4)
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  -6.00   1.00    1.00    --  -38.50 125.00 -60.00   69
  2  ω    -86.00  -7.00   1.00    1.00    --  -38.50 125.00-150.00   79
  3  ω    -59.00  31.00   1.00    1.00    --  -38.50  38.00-150.00   90
  4  ω    -63.00  25.00   1.00    1.00    --  -38.50  57.00 120.00   88
  5  ω     14.00  40.00   1.00    1.00    --   42.70  82.00 -31.46   26
  6  ω     24.00  55.00   1.00    1.00    --   42.70  57.00  30.00   31
  7  ω     23.00 113.00   1.00    1.00    --   42.70  38.00 150.00   90
  8  ω     11.00  36.00   1.00    1.00    --   42.70  82.00-124.61   25
  9  ω     64.00 105.00   1.00    1.00    --   42.70  57.00  30.00   41
 10  ω     19.00 111.00   1.00    1.00    --   42.70  57.00-150.00   92
 11  ω     58.00  93.00   1.00    1.00    --   42.70  57.00  90.00   35
 12  ω     18.00  46.00   1.00    1.00    --   42.70  57.00  90.00   28
 13  ω     18.00  55.00   1.00    1.00    --   42.70  57.00 -90.00   37
 14  ω     16.00  42.00   1.00    1.00    --   42.70  78.00  49.78   26
 15  ω     11.00  42.00   1.00    1.00    --   42.70  81.00 114.63   31
 16  ω     22.00  65.00   1.00    1.00    --   42.70  38.00   0.00   43
 17  ω     13.00  38.00   1.00    1.00    --   42.70  76.00 -66.37   25
 18  ω     15.00  40.00   1.00    1.00    --   42.70  78.00 175.56   25
 19  ω     59.00  87.00   1.00    1.00    --   42.70  57.00 -90.00   28
 20  ω     83.00 109.00   1.00    1.00    --  111.00  68.00 144.55   26
 21  ω     83.00 115.00   1.00    1.00    --  111.00  67.00 162.39   32
 22  ω    146.00 173.00   1.00    1.00    --  111.00  56.00 -37.52   27
 23  ω     88.00 116.00   1.00    1.00    --  111.00  61.00-180.00   28
 24  ω    125.00 156.00   1.00    1.00    --  111.00  52.00-125.20   31
 25  ω     85.00 112.00   1.00    1.00    --  111.00  61.00 -30.00   27
 26  ω     85.00 175.00   1.00    1.00    --  111.00  61.00-120.00   90
 27  ω     42.00 113.00   1.00    1.00    --  111.00-125.00 -60.00   71
 28  ω     85.00 133.00   1.00    1.00    --  111.00  61.00 -90.00   48
 29  ω     88.00 118.00   1.00    1.00    --  111.00  52.00-125.20   30
 30  ω     87.00 112.00   1.00    1.00    --  111.00  56.00 -37.52   25
 31  ω    149.00 178.00   1.00    1.00    --  111.00  68.00 102.01   29
 32  ω     87.00 113.00   1.00    1.00    --  111.00-125.00-120.00   26
 33  ω     88.00 118.00   1.00    1.00    --  111.00  61.00 120.00   30
 34  ω     87.00 119.00   1.00    1.00    --  111.00  54.00-162.63   32
 35  ω     85.00 112.00   1.00    1.00    --  111.00  61.00  60.00   27
 36  ω     46.00 137.00   1.00    1.00    --  111.00 -61.00   0.00   91
 37  ω     83.00 109.00   1.00    1.00    --  111.00  70.00  -4.31   26
 38  ω    121.00 177.00   1.00    1.00    --  111.00  58.00  -3.58   56
 39  ω     82.00 109.00   1.00    1.00    --  111.00  73.00-122.02   27
 40  ω     32.00 107.00   1.00    1.00    --  111.00 -94.00 -60.00   75
 41  ω     85.00 177.00   1.00    1.00    --  111.00  61.00 -60.00   92
 42  ω     61.00 136.00   1.00    1.00    --  111.00 -61.00 120.00   75
 43  ω     85.00 112.00   1.00    1.00    --  111.00  61.00  30.00   27
 44  ω     44.00  69.00   1.00    1.00    --  111.00-125.00 120.00   25
 45  ω     86.00 113.00   1.00    1.00    --  111.00-125.00 120.00   27
 46  ω     85.00 178.00   1.00    1.00    --  111.00  61.00  90.00   93
 47  ω     84.00 111.00   1.00    1.00    --  111.00  64.00  78.77   27
 48  ω     89.00 172.00   1.00    1.00    --  111.00  45.00  60.00   83
 49  ω     86.00 123.00   1.00    1.00    --  111.00  57.00 -13.79   37
 50  ω     91.00 163.00   1.00    1.00    --  111.00  45.00  30.00   72
 51  ω     42.00 107.00   1.00    1.00    --  111.00-125.00-180.00   65
 52  ω    127.00 175.00   1.00    1.00    --  111.00  61.00-180.00   48
 53  ω     87.00 114.00   1.00    1.00    --  111.00  50.00-142.24   27
 54  ω     91.00 118.00   1.00    1.00    --  111.00  45.00  90.00   27
 55  ω     44.00 101.00   1.00    1.00    --  111.00 -94.00   0.00   57
 56  ω    125.00 178.00   1.00    1.00    --  111.00  68.00 144.55   53
 57  ω     83.00 134.00   1.00    1.00    --  111.00  68.00 -81.48   51
 58  ω     86.00 119.00   1.00    1.00    --  111.00  58.00  -3.58   33
 59  ω     83.00 109.00   1.00    1.00    --  111.00  68.00 102.01   26
 60  ω     85.00 138.00   1.00    1.00    --  111.00  59.00 139.19   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0287734000
_diffrn_orient_matrix_UB_12      -0.0506755000
_diffrn_orient_matrix_UB_13      0.1344449000
_diffrn_orient_matrix_UB_21      0.1751176000
_diffrn_orient_matrix_UB_22      -0.0332240000
_diffrn_orient_matrix_UB_23      -0.0164239000
_diffrn_orient_matrix_UB_31      0.0932982000
_diffrn_orient_matrix_UB_32      0.0779998000
_diffrn_orient_matrix_UB_33      0.0803815000
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21149
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.562
_diffrn_reflns_theta_min         5.759
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.661
_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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 2180 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       0.0036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4977
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0317
_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)+(0.0483P)²+0.1842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                4805
_reflns_number_total             4977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02118h2.cif
_cod_data_source_block           anti-5
_cod_original_cell_volume        1217.08(5)
_cod_database_code               7710923
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C36 H20'
_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.
;
_diffrn_oxdiff_digest_frames
;
013dcb5d03c194dbc51931b7ba8db3d95102765dce2
;
_diffrn_oxdiff_digest_hkl
;
0139e3fbc2513c943d6986169a48b401f1b430
;
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C21(H21), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C23(H23), C24(H24),
 C25(H25), C30(H30), C31(H31), C32(H32)
2.c :
 C16(H16), C18(H18), C34(H34), C36(H36)
;
_olex2_date_sample_data_collection 2020-09-14
_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 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.828
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.4516(2) 0.55726(13) 0.65434(19) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.4456(2) 0.53972(11) 0.51797(18) 0.0216(4) Uani 1 1 d . . . . .
C3 C 0.3846(2) 0.60527(12) 0.40532(18) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.395571 0.662520 0.446515 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5032(2) 0.60003(13) 0.31136(18) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.5687(3) 0.67286(14) 0.2638(2) 0.0305(4) Uani 1 1 d . . . . .
H5 H 0.545807 0.726860 0.293721 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6687(3) 0.66479(16) 0.1712(2) 0.0358(5) Uani 1 1 d . . . . .
H6 H 0.712334 0.713506 0.139219 0.043 Uiso 1 1 calc R . . . .
C7 C 0.7030(3) 0.58519(15) 0.1270(2) 0.0336(5) Uani 1 1 d . . . . .
H7 H 0.768332 0.580379 0.064096 0.040 Uiso 1 1 calc R . . . .
C8 C 0.6403(2) 0.51091(15) 0.17608(19) 0.0279(4) Uani 1 1 d . . . . .
C9 C 0.5412(2) 0.51876(13) 0.27043(18) 0.0233(4) Uani 1 1 d . . . . .
C10 C 0.4684(2) 0.44250(12) 0.32976(18) 0.0223(4) Uani 1 1 d . . . . .
H10 H 0.535222 0.391321 0.319863 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4902(2) 0.45859(12) 0.48079(18) 0.0221(4) Uani 1 1 d . . . . .
C12 C 0.5445(2) 0.39569(13) 0.57969(19) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.573801 0.341444 0.554962 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5552(3) 0.41380(13) 0.71623(19) 0.0285(4) Uani 1 1 d . . . . .
H13 H 0.593718 0.371794 0.782462 0.034 Uiso 1 1 calc R . . . .
C14 C 0.5091(2) 0.49372(13) 0.75371(19) 0.0277(4) Uani 1 1 d . . . . .
H14 H 0.516144 0.505312 0.844855 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3922(3) 0.63910(13) 0.6889(2) 0.0321(4) Uani 1 1 d . . . . .
C16 C 0.3349(4) 0.70681(15) 0.7089(3) 0.0470(6) Uani 1 1 d . . . . .
H16 H 0.290062 0.759735 0.724574 0.056 Uiso 1 1 calc R . . . .
C17 C 0.6743(3) 0.42914(16) 0.1246(2) 0.0367(5) Uani 1 1 d . . . . .
C18 C 0.7017(5) 0.3636(2) 0.0759(3) 0.0619(9) Uani 1 1 d . . . . .
H18 H 0.723331 0.312025 0.037610 0.074 Uiso 1 1 calc R . . . .
C19 C 0.1154(2) 0.63704(14) 0.0743(2) 0.0285(4) Uani 1 1 d . . . . .
C20 C 0.1640(2) 0.57305(13) 0.17407(18) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.1833(2) 0.58952(12) 0.32412(19) 0.0228(4) Uani 1 1 d . . . . .
H21 H 0.116773 0.641065 0.332691 0.027 Uiso 1 1 calc R . . . .
C22 C 0.1072(2) 0.51430(12) 0.38226(18) 0.0229(4) Uani 1 1 d . . . . .
C23 C 0.0032(2) 0.52525(13) 0.47092(19) 0.0259(4) Uani 1 1 d . . . . .
H23 H -0.027128 0.580053 0.492339 0.031 Uiso 1 1 calc R . . . .
C24 C -0.0554(2) 0.45343(14) 0.5277(2) 0.0288(4) Uani 1 1 d . . . . .
H24 H -0.125868 0.460413 0.586477 0.035 Uiso 1 1 calc R . . . .
C25 C -0.0092(3) 0.37235(13) 0.4969(2) 0.0282(4) Uani 1 1 d . . . . .
H25 H -0.047608 0.324923 0.536043 0.034 Uiso 1 1 calc R . . . .
C26 C 0.0953(2) 0.36041(12) 0.40692(19) 0.0250(4) Uani 1 1 d . . . . .
C27 C 0.1516(2) 0.43252(12) 0.34768(18) 0.0223(4) Uani 1 1 d . . . . .
C28 C 0.2659(2) 0.42633(12) 0.25090(18) 0.0230(4) Uani 1 1 d . . . . .
H28 H 0.254136 0.368682 0.211059 0.028 Uiso 1 1 calc R . . . .
C29 C 0.2032(2) 0.49092(13) 0.13696(19) 0.0245(4) Uani 1 1 d . . . . .
C30 C 0.1928(3) 0.47253(14) 0.0008(2) 0.0305(4) Uani 1 1 d . . . . .
H30 H 0.220022 0.417901 -0.023785 0.037 Uiso 1 1 calc R . . . .
C31 C 0.1415(3) 0.53588(15) -0.0984(2) 0.0358(5) Uani 1 1 d . . . . .
H31 H 0.133100 0.523147 -0.189412 0.043 Uiso 1 1 calc R . . . .
C32 C 0.1031(3) 0.61753(15) -0.0626(2) 0.0339(5) Uani 1 1 d . . . . .
H32 H 0.068958 0.659568 -0.129365 0.041 Uiso 1 1 calc R . . . .
C33 C 0.0844(2) 0.72327(14) 0.1133(2) 0.0314(4) Uani 1 1 d . . . . .
C34 C 0.0623(3) 0.79440(16) 0.1486(2) 0.0391(5) Uani 1 1 d . . . . .
H34 H 0.045020 0.849842 0.176002 0.047 Uiso 1 1 calc R . . . .
C35 C 0.1499(2) 0.27584(13) 0.3808(2) 0.0285(4) Uani 1 1 d . . . . .
C36 C 0.2000(3) 0.20644(14) 0.3615(2) 0.0343(4) Uani 1 1 d . . . . .
H36 H 0.239247 0.152123 0.346361 0.041 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 0.0181 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0443
0 -1 1 0.0443
-1 0 0 0.1503
1 -1 0 0.1432
0 2 1 0.0472
0 -2 -1 0.0472
0 1 0 0.0315
-1 5 2 0.0377
-1 1 -5 0.0573
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 C14 119.48(17) . . ?
C2 C1 C15 119.29(17) . . ?
C14 C1 C15 121.19(17) . . ?
C1 C2 C3 122.30(16) . . ?
C11 C2 C1 120.14(16) . . ?
C11 C2 C3 117.51(15) . . ?
C2 C3 H3 108.6 . . ?
C2 C3 C4 108.14(15) . . ?
C2 C3 C21 110.91(14) . . ?
C4 C3 H3 108.6 . . ?
C4 C3 C21 111.93(14) . . ?
C21 C3 H3 108.6 . . ?
C5 C4 C3 122.09(18) . . ?
C5 C4 C9 120.52(17) . . ?
C9 C4 C3 117.36(16) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.22(19) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.56(18) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C17 119.00(17) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 C17 121.61(19) . . ?
C4 C9 C8 119.43(18) . . ?
C4 C9 C10 117.24(15) . . ?
C8 C9 C10 123.31(18) . . ?
C9 C10 H10 108.7 . . ?
C9 C10 C28 111.29(14) . . ?
C11 C10 C9 108.63(15) . . ?
C11 C10 H10 108.7 . . ?
C11 C10 C28 110.76(14) . . ?
C28 C10 H10 108.7 . . ?
C2 C11 C10 117.11(15) . . ?
C12 C11 C2 119.90(16) . . ?
C12 C11 C10 122.93(17) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.02(19) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.45(18) . . ?
C14 C13 H13 119.8 . . ?
C1 C14 H14 120.0 . . ?
C13 C14 C1 119.96(17) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C1 175.5(2) . . ?
C15 C16 H16 180.0 . . ?
C18 C17 C8 176.6(2) . . ?
C17 C18 H18 180.0 . . ?
C20 C19 C33 119.98(18) . . ?
C32 C19 C20 119.7(2) . . ?
C32 C19 C33 120.28(18) . . ?
C19 C20 C21 122.81(18) . . ?
C29 C20 C19 119.82(17) . . ?
C29 C20 C21 117.33(16) . . ?
C3 C21 H21 108.5 . . ?
C20 C21 C3 111.02(14) . . ?
C20 C21 H21 108.5 . . ?
C20 C21 C22 108.60(15) . . ?
C22 C21 C3 111.53(14) . . ?
C22 C21 H21 108.5 . . ?
C23 C22 C21 122.01(17) . . ?
C23 C22 C27 120.82(17) . . ?
C27 C22 C21 117.12(15) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.58(18) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.19(17) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.77(17) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 119.10(18) . . ?
C25 C26 C35 120.30(17) . . ?
C27 C26 C35 120.55(17) . . ?
C22 C27 C26 119.51(16) . . ?
C22 C27 C28 117.42(16) . . ?
C26 C27 C28 123.03(17) . . ?
C10 C28 H28 108.6 . . ?
C27 C28 C10 111.35(14) . . ?
C27 C28 H28 108.6 . . ?
C27 C28 C29 108.75(15) . . ?
C29 C28 C10 110.80(14) . . ?
C29 C28 H28 108.6 . . ?
C20 C29 C28 117.16(16) . . ?
C30 C29 C20 119.99(18) . . ?
C30 C29 C28 122.77(18) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.41(19) . . ?
C32 C31 H31 119.8 . . ?
C19 C32 H32 120.0 . . ?
C31 C32 C19 120.04(19) . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C19 178.3(2) . . ?
C33 C34 H34 180.0 . . ?
C36 C35 C26 178.0(2) . . ?
C35 C36 H36 180.0 . . ?
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 C2 1.400(2) . ?
C1 C14 1.401(3) . ?
C1 C15 1.438(3) . ?
C2 C3 1.514(2) . ?
C2 C11 1.394(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.516(2) . ?
C3 C21 1.615(2) . ?
C4 C5 1.390(3) . ?
C4 C9 1.392(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(3) . ?
C8 C9 1.402(2) . ?
C8 C17 1.431(3) . ?
C9 C10 1.518(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.517(2) . ?
C10 C28 1.618(2) . ?
C11 C12 1.387(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.190(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.181(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.401(3) . ?
C19 C32 1.400(3) . ?
C19 C33 1.442(3) . ?
C20 C21 1.512(3) . ?
C20 C29 1.394(3) . ?
C21 H21 0.9800 . ?
C21 C22 1.512(2) . ?
C22 C23 1.389(3) . ?
C22 C27 1.394(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.405(3) . ?
C26 C27 1.405(2) . ?
C26 C35 1.436(3) . ?
C27 C28 1.513(2) . ?
C28 H28 0.9800 . ?
C28 C29 1.514(3) . ?
C29 C30 1.392(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.193(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.188(3) . ?
C36 H36 0.9300 . ?
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 138.98(17) . . . . ?
C1 C2 C3 C21 -97.9(2) . . . . ?
C1 C2 C11 C10 175.78(16) . . . . ?
C1 C2 C11 C12 -1.5(3) . . . . ?
C2 C1 C14 C13 -1.6(3) . . . . ?
C2 C3 C4 C5 -135.54(18) . . . . ?
C2 C3 C4 C9 46.2(2) . . . . ?
C2 C3 C21 C20 -120.62(17) . . . . ?
C2 C3 C21 C22 0.6(2) . . . . ?
C2 C11 C12 C13 -0.3(3) . . . . ?
C3 C2 C11 C10 -1.8(2) . . . . ?
C3 C2 C11 C12 -179.06(17) . . . . ?
C3 C4 C5 C6 -176.18(18) . . . . ?
C3 C4 C9 C8 175.59(16) . . . . ?
C3 C4 C9 C10 -3.3(2) . . . . ?
C3 C21 C22 C23 100.3(2) . . . . ?
C3 C21 C22 C27 -77.12(19) . . . . ?
C4 C3 C21 C20 0.2(2) . . . . ?
C4 C3 C21 C22 121.51(17) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C4 C9 C10 C11 -42.3(2) . . . . ?
C4 C9 C10 C28 79.9(2) . . . . ?
C5 C4 C9 C8 -2.7(3) . . . . ?
C5 C4 C9 C10 178.51(17) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C8 C17 178.15(19) . . . . ?
C7 C8 C9 C4 1.5(3) . . . . ?
C7 C8 C9 C10 -179.74(16) . . . . ?
C8 C9 C10 C11 138.95(17) . . . . ?
C8 C9 C10 C28 -98.9(2) . . . . ?
C9 C4 C5 C6 2.0(3) . . . . ?
C9 C10 C11 C2 45.0(2) . . . . ?
C9 C10 C11 C12 -137.85(18) . . . . ?
C9 C10 C28 C27 -120.28(17) . . . . ?
C9 C10 C28 C29 0.9(2) . . . . ?
C10 C11 C12 C13 -177.41(16) . . . . ?
C10 C28 C29 C20 -78.06(19) . . . . ?
C10 C28 C29 C30 98.6(2) . . . . ?
C11 C2 C3 C4 -43.5(2) . . . . ?
C11 C2 C3 C21 79.57(19) . . . . ?
C11 C10 C28 C27 0.7(2) . . . . ?
C11 C10 C28 C29 121.85(17) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C12 C13 C14 C1 -0.2(3) . . . . ?
C14 C1 C2 C3 179.88(17) . . . . ?
C14 C1 C2 C11 2.4(3) . . . . ?
C15 C1 C2 C3 2.3(3) . . . . ?
C15 C1 C2 C11 -175.17(17) . . . . ?
C15 C1 C14 C13 175.98(18) . . . . ?
C17 C8 C9 C4 -176.27(18) . . . . ?
C17 C8 C9 C10 2.5(3) . . . . ?
C19 C20 C21 C3 -98.09(19) . . . . ?
C19 C20 C21 C22 138.94(17) . . . . ?
C19 C20 C29 C28 176.19(15) . . . . ?
C19 C20 C29 C30 -0.5(2) . . . . ?
C20 C19 C32 C31 -1.1(3) . . . . ?
C20 C21 C22 C23 -137.06(17) . . . . ?
C20 C21 C22 C27 45.5(2) . . . . ?
C20 C29 C30 C31 -0.6(3) . . . . ?
C21 C3 C4 C5 102.0(2) . . . . ?
C21 C3 C4 C9 -76.2(2) . . . . ?
C21 C20 C29 C28 -1.4(2) . . . . ?
C21 C20 C29 C30 -178.15(16) . . . . ?
C21 C22 C23 C24 -176.35(16) . . . . ?
C21 C22 C27 C26 175.26(16) . . . . ?
C21 C22 C27 C28 -2.3(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C22 C27 C28 C10 79.7(2) . . . . ?
C22 C27 C28 C29 -42.7(2) . . . . ?
C23 C22 C27 C26 -2.2(3) . . . . ?
C23 C22 C27 C28 -179.77(17) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C24 C25 C26 C35 176.87(18) . . . . ?
C25 C26 C27 C22 1.9(3) . . . . ?
C25 C26 C27 C28 179.33(16) . . . . ?
C26 C27 C28 C10 -97.8(2) . . . . ?
C26 C27 C28 C29 139.85(17) . . . . ?
C27 C22 C23 C24 1.0(3) . . . . ?
C27 C28 C29 C20 44.6(2) . . . . ?
C27 C28 C29 C30 -138.74(17) . . . . ?
C28 C10 C11 C2 -77.5(2) . . . . ?
C28 C10 C11 C12 99.6(2) . . . . ?
C28 C29 C30 C31 -177.13(18) . . . . ?
C29 C20 C21 C3 79.45(19) . . . . ?
C29 C20 C21 C22 -43.5(2) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C30 C31 C32 C19 0.0(3) . . . . ?
C32 C19 C20 C21 178.85(17) . . . . ?
C32 C19 C20 C29 1.4(3) . . . . ?
C33 C19 C20 C21 1.1(3) . . . . ?
C33 C19 C20 C29 -176.42(16) . . . . ?
C33 C19 C32 C31 176.70(17) . . . . ?
C35 C26 C27 C22 -175.38(17) . . . . ?
C35 C26 C27 C28 2.1(3) . . . . ?
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
0.0008 0.9995 -1.0009 -0.1852 -0.0166 -0.0024
-0.0008 -0.9995 1.0009 0.1852 0.0166 0.0024
-0.9998 -0.0025 -0.0006 -0.0287 -0.1750 -0.0935
1.0005 -0.9980 0.0015 0.0796 0.2083 0.0156
-0.0029 2.0021 0.9983 0.0327 -0.0834 0.2361
0.0029 -2.0021 -0.9983 -0.0327 0.0834 -0.2361
-0.0007 1.0005 -0.0009 -0.0508 -0.0334 0.0779
-1.0063 5.0022 1.9951 -0.0142 -0.3752 0.4566
-0.9931 0.9929 -5.0016 -0.7513 -0.1248 -0.4172
