#------------------------------------------------------------------------------
#$Date: 2022-08-09 02:11:49 +0300 (Tue, 09 Aug 2022) $
#$Revision: 277157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710920.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_7710920
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         'C52 H104 Al2 Si10'
_chemical_formula_sum            'C52 H104 Al2 Si10'
_chemical_formula_weight         1064.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-13
_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                 98.7252(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.90519(19)
_cell_length_b                   10.80972(12)
_cell_length_c                   35.6601(5)
_cell_measurement_reflns_used    18886
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.1100
_cell_measurement_theta_min      4.2570
_cell_volume                     6822.14(14)
_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      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  -8.00   1.00    2.00    --  -38.50 125.00 -90.00   40
  2  ω    -84.00 -13.00   1.00    2.00    --  -38.50 -57.00 150.00   71
  3  ω    -62.00 -11.00   1.00    2.00    --  -38.50  57.00 -60.00   51
  4  ω     31.00  88.00   1.00    2.00    --   42.70-125.00  90.00   57
  5  ω     72.00 112.00   1.00    8.00    --  111.00-125.00-180.00   40
  6  ω     49.00 103.00   1.00    8.00    --  111.00 -94.00  60.00   54
  7  ω    106.00 165.00   1.00    8.00    --  111.00  61.00 150.00   59
  8  ω    106.00 169.00   1.00    8.00    --  111.00  77.00-180.00   63
  9  ω     91.00 178.00   1.00    8.00    --  111.00  30.00  90.00   87
 10  ω     45.00  99.00   1.00    8.00    --  111.00-125.00  60.00   54
 11  ω     43.00  83.00   1.00    8.00    --  111.00 -94.00-150.00   40
 12  ω     52.00 133.00   1.00    8.00    --  111.00 -45.00  30.00   81
 13  ω     38.00 104.00   1.00    8.00    --  111.00 -30.00-150.00   66
 14  ω    -85.00 -58.00   1.00    2.00    --  -38.50 125.00 -30.00   27
 15  ω    -41.00  -6.00   1.00    2.00    --  -38.50 125.00 -30.00   35
 16  ω    -93.00 -18.00   1.00    2.00    --  -38.50 -38.00  60.00   75
 17  ω    -69.00  23.00   1.00    2.00    --  -38.50  77.00-150.00   92
 18  ω    -36.00  33.00   1.00    2.00    --  -38.50  38.00 120.00   69
 19  ω     11.00  38.00   1.00    2.00    --   42.70  82.00 155.71   27
 20  ω     19.00  63.00   1.00    2.00    --   42.70  57.00-150.00   44
 21  ω     39.00  95.00   1.00    2.00    --   42.70  38.00 -60.00   56
 22  ω     12.00  41.00   1.00    2.00    --   42.70  79.00-116.02   29
 23  ω     24.00  55.00   1.00    2.00    --   42.70  38.00-180.00   31
 24  ω     15.00  93.00   1.00    2.00    --   42.70  70.00  39.09   78
 25  ω     12.00  37.00   1.00    2.00    --   42.70  79.00  80.67   25
 26  ω     13.00  38.00   1.00    2.00    --   42.70  77.00 122.49   25
 27  ω     11.00  36.00   1.00    2.00    --   42.70  82.00   7.05   25
 28  ω     25.00 110.00   1.00    2.00    --   42.70  57.00 -30.00   85
 29  ω     11.00  41.00   1.00    2.00    --   42.70  81.00 -72.91   30
 30  ω     65.00  92.00   1.00    2.00    --   42.70  38.00-180.00   27
 31  ω     69.00 108.00   1.00    2.00    --   42.70  57.00-150.00   39
 32  ω     89.00 156.00   1.00    8.00    --  111.00  45.00  60.00   67
 33  ω    146.00 174.00   1.00    8.00    --  111.00  71.00-163.02   28
 34  ω     83.00 159.00   1.00    8.00    --  111.00  69.00 -88.48   76
 35  ω     82.00 109.00   1.00    8.00    --  111.00  71.00-163.02   27
 36  ω     34.00  68.00   1.00    8.00    --  111.00 -94.00   0.00   34
 37  ω    119.00 144.00   1.00    8.00    --  111.00  61.00 -30.00   25
;
_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      -0.0050622000
_diffrn_orient_matrix_UB_12      0.0196797000
_diffrn_orient_matrix_UB_13      0.0423472000
_diffrn_orient_matrix_UB_21      -0.0281172000
_diffrn_orient_matrix_UB_22      0.1331934000
_diffrn_orient_matrix_UB_23      -0.0085975000
_diffrn_orient_matrix_UB_31      -0.0821691000
_diffrn_orient_matrix_UB_32      -0.0468050000
_diffrn_orient_matrix_UB_33      -0.0066895000
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            34270
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.520
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.545
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0310
_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)+(0.0454P)²+5.3838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6278
_reflns_number_total             7067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02118h2.cif
_cod_data_source_block           7
_cod_original_cell_volume        6822.13(14)
_cod_database_code               7710920
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C52H104Al2Si10
_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   0.927
_shelx_estimated_absorpt_t_min   0.509
_diffrn_oxdiff_digest_frames
;
01f586d5eca4eef9fc87b774e949422ed601915de33
;
_diffrn_oxdiff_digest_hkl
;
0113146467252f3d164cb0b2dca8c9b9880ccb
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2020-08-13
_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 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.849
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.60077(2) 0.95289(3) 0.44584(2) 0.01652(9) Uani 1 1 d . . . . .
Si2 Si 0.57503(2) 0.94680(4) 0.30193(2) 0.01988(9) Uani 1 1 d . . . . .
Si3 Si 0.75039(2) 0.99578(3) 0.32609(2) 0.01930(9) Uani 1 1 d . . . . .
Si4 Si 0.77889(2) 0.59603(4) 0.39536(2) 0.02758(11) Uani 1 1 d . . . . .
Si5 Si 0.63287(3) 0.50966(4) 0.33871(2) 0.02959(11) Uani 1 1 d . . . . .
Al1 Al 0.65431(2) 0.79846(3) 0.37198(2) 0.01427(9) Uani 1 1 d . . . . .
C1 C 0.59929(7) 0.81045(12) 0.41551(4) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.56034(7) 0.70717(12) 0.42136(4) 0.0171(3) Uani 1 1 d . . . . .
H2 H 0.5695(9) 0.6304(16) 0.4085(5) 0.018(4) Uiso 1 1 d . . . . .
C3 C 0.49976(7) 0.69452(12) 0.44531(4) 0.0161(3) Uani 1 1 d . . . . .
C4 C 0.44010(8) 0.77491(12) 0.44039(4) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.4375(9) 0.8379(16) 0.4213(5) 0.019(4) Uiso 1 1 d . . . . .
C5 C 0.37992(7) 0.76544(13) 0.46208(4) 0.0196(3) Uani 1 1 d . . . . .
H5 H 0.3394(10) 0.8241(17) 0.4573(5) 0.026(4) Uiso 1 1 d . . . . .
C6 C 0.38059(7) 0.67539(12) 0.48880(4) 0.0187(3) Uani 1 1 d . . . . .
H6 H 0.3405(10) 0.6681(16) 0.5033(5) 0.022(4) Uiso 1 1 d . . . . .
C7 C 0.44055(7) 0.58717(12) 0.49474(4) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.50105(7) 0.59559(12) 0.47261(4) 0.0155(2) Uani 1 1 d . . . . .
C9 C 0.44116(8) 0.49179(12) 0.52139(4) 0.0166(3) Uani 1 1 d . . . . .
H9 H 0.4023(10) 0.4878(16) 0.5363(5) 0.022(4) Uiso 1 1 d . . . . .
C10 C 0.58933(9) 0.91253(15) 0.49565(4) 0.0237(3) Uani 1 1 d . . . . .
H10A H 0.5402(12) 0.8874(19) 0.4986(6) 0.037(5) Uiso 1 1 d . . . . .
H10B H 0.6025(11) 0.9804(19) 0.5115(6) 0.033(5) Uiso 1 1 d . . . . .
H10C H 0.6218(12) 0.844(2) 0.5036(6) 0.041(5) Uiso 1 1 d . . . . .
C11 C 0.53265(9) 1.07515(14) 0.42516(5) 0.0251(3) Uani 1 1 d . . . . .
H11A H 0.5402(12) 1.0949(19) 0.4002(6) 0.039(5) Uiso 1 1 d . . . . .
H11B H 0.5424(12) 1.147(2) 0.4401(6) 0.046(6) Uiso 1 1 d . . . . .
H11C H 0.4793(13) 1.051(2) 0.4246(6) 0.046(6) Uiso 1 1 d . . . . .
C12 C 0.69765(9) 1.02234(15) 0.44863(5) 0.0257(3) Uani 1 1 d . . . . .
H12A H 0.7363(12) 0.964(2) 0.4589(6) 0.039(5) Uiso 1 1 d . . . . .
H12B H 0.7008(11) 1.0933(18) 0.4655(6) 0.031(5) Uiso 1 1 d . . . . .
H12C H 0.7051(11) 1.0474(19) 0.4241(6) 0.037(5) Uiso 1 1 d . . . . .
C13 C 0.65855(7) 0.94751(12) 0.34063(4) 0.0155(2) Uani 1 1 d . . . . .
H13 H 0.6471(10) 1.0086(16) 0.3572(5) 0.025(4) Uiso 1 1 d . . . . .
C14 C 0.59406(9) 0.84823(15) 0.26136(4) 0.0268(3) Uani 1 1 d . . . . .
H14A H 0.6318(12) 0.8832(19) 0.2484(6) 0.037(5) Uiso 1 1 d . . . . .
H14B H 0.5482(12) 0.839(2) 0.2422(6) 0.044(6) Uiso 1 1 d . . . . .
H14C H 0.6113(11) 0.7680(19) 0.2703(6) 0.036(5) Uiso 1 1 d . . . . .
C15 C 0.54638(12) 1.10528(17) 0.28401(6) 0.0381(4) Uani 1 1 d . . . . .
H15A H 0.5422(14) 1.159(2) 0.3046(7) 0.066(8) Uiso 1 1 d . . . . .
H15B H 0.4961(13) 1.099(2) 0.2688(6) 0.046(6) Uiso 1 1 d . . . . .
H15C H 0.5807(13) 1.137(2) 0.2691(7) 0.050(6) Uiso 1 1 d . . . . .
C16 C 0.48956(9) 0.8886(2) 0.32108(5) 0.0361(4) Uani 1 1 d . . . . .
H16A H 0.4965(12) 0.808(2) 0.3318(6) 0.048(6) Uiso 1 1 d . . . . .
H16B H 0.4470(14) 0.885(2) 0.3004(7) 0.053(6) Uiso 1 1 d . . . . .
H16C H 0.4784(14) 0.948(2) 0.3395(8) 0.065(8) Uiso 1 1 d . . . . .
C17 C 0.79992(9) 0.86628(15) 0.30498(5) 0.0251(3) Uani 1 1 d . . . . .
H17A H 0.8131(11) 0.8004(19) 0.3231(6) 0.037(5) Uiso 1 1 d . . . . .
H17B H 0.8433(12) 0.899(2) 0.2962(6) 0.044(6) Uiso 1 1 d . . . . .
H17C H 0.7698(11) 0.8333(18) 0.2833(6) 0.034(5) Uiso 1 1 d . . . . .
C18 C 0.73977(11) 1.12316(16) 0.28995(6) 0.0359(4) Uani 1 1 d . . . . .
H18A H 0.7110(12) 1.095(2) 0.2653(6) 0.043(6) Uiso 1 1 d . . . . .
H18B H 0.7904(14) 1.148(2) 0.2854(7) 0.057(7) Uiso 1 1 d . . . . .
H18C H 0.7151(13) 1.194(2) 0.2996(7) 0.054(6) Uiso 1 1 d . . . . .
C19 C 0.81305(9) 1.06124(18) 0.36822(5) 0.0335(4) Uani 1 1 d . . . . .
H19A H 0.7877(13) 1.134(2) 0.3777(7) 0.055(7) Uiso 1 1 d . . . . .
H19B H 0.8582(15) 1.088(2) 0.3607(7) 0.062(7) Uiso 1 1 d . . . . .
H19C H 0.8245(12) 1.002(2) 0.3883(6) 0.044(6) Uiso 1 1 d . . . . .
C20 C 0.69619(8) 0.63987(13) 0.35881(4) 0.0212(3) Uani 1 1 d . . . . .
H20 H 0.7173(11) 0.6617(18) 0.3384(5) 0.032(5) Uiso 1 1 d . . . . .
C21 C 0.84088(11) 0.7338(2) 0.40870(6) 0.0425(4) Uani 1 1 d . . . . .
H21A H 0.8605(13) 0.764(2) 0.3884(7) 0.052(6) Uiso 1 1 d . . . . .
H21B H 0.8798(16) 0.706(2) 0.4271(8) 0.071(8) Uiso 1 1 d . . . . .
H21C H 0.8124(16) 0.801(3) 0.4201(8) 0.078(9) Uiso 1 1 d . . . . .
C22 C 0.74939(10) 0.54377(19) 0.44092(5) 0.0354(4) Uani 1 1 d . . . . .
H22A H 0.7192(12) 0.606(2) 0.4506(6) 0.039(5) Uiso 1 1 d . . . . .
H22B H 0.7931(14) 0.535(2) 0.4590(7) 0.054(7) Uiso 1 1 d . . . . .
H22C H 0.7234(13) 0.459(2) 0.4374(6) 0.052(6) Uiso 1 1 d . . . . .
C23 C 0.83916(13) 0.4761(2) 0.37684(7) 0.0503(6) Uani 1 1 d . . . . .
H23A H 0.8108(15) 0.403(3) 0.3696(7) 0.062(8) Uiso 1 1 d . . . . .
H23B H 0.8840(17) 0.459(3) 0.3962(8) 0.080(9) Uiso 1 1 d . . . . .
H23C H 0.8555(16) 0.505(3) 0.3551(8) 0.071(8) Uiso 1 1 d . . . . .
C24 C 0.66591(16) 0.45786(17) 0.29388(6) 0.0463(5) Uani 1 1 d . . . . .
H24A H 0.6627(13) 0.528(2) 0.2759(7) 0.054(7) Uiso 1 1 d . . . . .
H24B H 0.6323(14) 0.391(2) 0.2817(7) 0.060(7) Uiso 1 1 d . . . . .
H24C H 0.7184(14) 0.435(2) 0.2999(7) 0.052(7) Uiso 1 1 d . . . . .
C25 C 0.63257(16) 0.37334(18) 0.37131(6) 0.0483(5) Uani 1 1 d . . . . .
H25A H 0.6800(16) 0.338(3) 0.3789(8) 0.071(9) Uiso 1 1 d . . . . .
H25B H 0.5998(15) 0.312(3) 0.3570(8) 0.072(8) Uiso 1 1 d . . . . .
H25C H 0.6115(15) 0.398(2) 0.3942(8) 0.069(8) Uiso 1 1 d . . . . .
C26 C 0.53135(12) 0.5535(2) 0.32469(6) 0.0430(5) Uani 1 1 d . . . . .
H26A H 0.5101(14) 0.579(2) 0.3459(7) 0.059(7) Uiso 1 1 d . . . . .
H26B H 0.5052(13) 0.481(2) 0.3133(7) 0.054(7) Uiso 1 1 d . . . . .
H26C H 0.5248(13) 0.620(2) 0.3051(7) 0.052(6) Uiso 1 1 d . . . . .
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
1 0 0 0.0859
-1 0 0 0.0960
2 -2 -1 0.1575
1 -1 0 0.1582
1 1 0 0.1175
0 1 0 0.1596
-1 -1 1 0.1530
0 0 1 0.0229
0 0 -1 0.0113
-11 -2 0 0.0967
-4 3 20 0.0951
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 Si1 C1 111.19(6) . . ?
C10 Si1 C11 112.34(7) . . ?
C10 Si1 C12 106.04(7) . . ?
C11 Si1 C1 113.58(7) . . ?
C11 Si1 C12 106.25(7) . . ?
C12 Si1 C1 106.87(6) . . ?
C13 Si2 C16 109.70(7) . . ?
C14 Si2 C13 110.70(7) . . ?
C14 Si2 C15 109.26(8) . . ?
C14 Si2 C16 110.17(8) . . ?
C15 Si2 C13 113.21(8) . . ?
C15 Si2 C16 103.57(10) . . ?
C13 Si3 C17 113.08(6) . . ?
C13 Si3 C18 113.15(7) . . ?
C13 Si3 C19 109.14(7) . . ?
C17 Si3 C18 106.08(8) . . ?
C19 Si3 C17 110.00(8) . . ?
C19 Si3 C18 105.06(9) . . ?
C21 Si4 C20 110.45(8) . . ?
C22 Si4 C20 112.46(7) . . ?
C22 Si4 C21 104.71(10) . . ?
C22 Si4 C23 110.57(9) . . ?
C23 Si4 C20 111.48(10) . . ?
C23 Si4 C21 106.82(11) . . ?
C24 Si5 C20 107.41(9) . . ?
C24 Si5 C25 108.96(9) . . ?
C25 Si5 C20 114.18(9) . . ?
C26 Si5 C20 114.68(8) . . ?
C26 Si5 C24 105.52(11) . . ?
C26 Si5 C25 105.67(11) . . ?
C1 Al1 C13 117.49(6) . . ?
C20 Al1 C1 120.25(6) . . ?
C20 Al1 C13 122.11(6) . . ?
Si1 C1 Al1 122.93(7) . . ?
C2 C1 Si1 123.45(10) . . ?
C2 C1 Al1 113.61(10) . . ?
C1 C2 H2 120.3(10) . . ?
C1 C2 C3 127.22(12) . . ?
C3 C2 H2 112.4(10) . . ?
C4 C3 C2 119.47(12) . . ?
C4 C3 C8 119.31(12) . . ?
C8 C3 C2 121.17(12) . . ?
C3 C4 H4 119.7(10) . . ?
C3 C4 C5 121.73(12) . . ?
C5 C4 H4 118.5(10) . . ?
C4 C5 H5 118.0(11) . . ?
C6 C5 C4 120.36(12) . . ?
C6 C5 H5 121.6(11) . . ?
C5 C6 H6 120.9(10) . . ?
C5 C6 C7 120.55(12) . . ?
C7 C6 H6 118.5(10) . . ?
C6 C7 C8 119.27(12) . . ?
C9 C7 C6 121.37(12) . . ?
C9 C7 C8 119.36(12) . . ?
C7 C8 C3 118.75(12) . . ?
C9 C8 C3 122.75(12) 5_666 . ?
C9 C8 C7 118.50(12) 5_666 . ?
C7 C9 H9 119.2(10) . . ?
C8 C9 C7 122.15(12) 5_666 . ?
C8 C9 H9 118.7(11) 5_666 . ?
Si1 C10 H10A 114.3(12) . . ?
Si1 C10 H10B 109.7(12) . . ?
Si1 C10 H10C 108.1(12) . . ?
H10A C10 H10B 108.2(17) . . ?
H10A C10 H10C 106.2(17) . . ?
H10B C10 H10C 110.1(17) . . ?
Si1 C11 H11A 110.7(13) . . ?
Si1 C11 H11B 107.7(13) . . ?
Si1 C11 H11C 113.2(13) . . ?
H11A C11 H11B 107.9(18) . . ?
H11A C11 H11C 108.5(18) . . ?
H11B C11 H11C 108.7(18) . . ?
Si1 C12 H12A 111.3(12) . . ?
Si1 C12 H12B 108.4(11) . . ?
Si1 C12 H12C 108.9(12) . . ?
H12A C12 H12B 108.1(16) . . ?
H12A C12 H12C 110.1(17) . . ?
H12B C12 H12C 110.1(16) . . ?
Si2 C13 Al1 108.63(6) . . ?
Si2 C13 H13 104.1(11) . . ?
Si3 C13 Si2 115.69(7) . . ?
Si3 C13 Al1 119.76(7) . . ?
Si3 C13 H13 105.4(11) . . ?
Al1 C13 H13 100.8(11) . . ?
Si2 C14 H14A 112.1(12) . . ?
Si2 C14 H14B 111.4(12) . . ?
Si2 C14 H14C 110.3(12) . . ?
H14A C14 H14B 106.3(17) . . ?
H14A C14 H14C 107.6(16) . . ?
H14B C14 H14C 109.0(17) . . ?
Si2 C15 H15A 110.4(16) . . ?
Si2 C15 H15B 108.0(13) . . ?
Si2 C15 H15C 111.3(14) . . ?
H15A C15 H15B 107(2) . . ?
H15A C15 H15C 110(2) . . ?
H15B C15 H15C 109.7(18) . . ?
Si2 C16 H16A 112.9(13) . . ?
Si2 C16 H16B 109.0(14) . . ?
Si2 C16 H16C 107.0(16) . . ?
H16A C16 H16B 107.8(19) . . ?
H16A C16 H16C 111(2) . . ?
H16B C16 H16C 108.9(19) . . ?
Si3 C17 H17A 111.4(12) . . ?
Si3 C17 H17B 108.5(13) . . ?
Si3 C17 H17C 111.4(12) . . ?
H17A C17 H17B 111.3(17) . . ?
H17A C17 H17C 108.7(16) . . ?
H17B C17 H17C 105.4(17) . . ?
Si3 C18 H18A 111.3(13) . . ?
Si3 C18 H18B 108.4(14) . . ?
Si3 C18 H18C 109.7(14) . . ?
H18A C18 H18B 107.8(18) . . ?
H18A C18 H18C 110.7(18) . . ?
H18B C18 H18C 108.8(19) . . ?
Si3 C19 H19A 108.9(14) . . ?
Si3 C19 H19B 109.0(15) . . ?
Si3 C19 H19C 112.3(13) . . ?
H19A C19 H19B 108(2) . . ?
H19A C19 H19C 109.5(18) . . ?
H19B C19 H19C 109.0(19) . . ?
Si4 C20 Si5 116.23(7) . . ?
Si4 C20 Al1 110.18(7) . . ?
Si4 C20 H20 104.0(12) . . ?
Si5 C20 Al1 121.11(8) . . ?
Si5 C20 H20 101.0(12) . . ?
Al1 C20 H20 100.8(12) . . ?
Si4 C21 H21A 111.7(15) . . ?
Si4 C21 H21B 106.0(17) . . ?
Si4 C21 H21C 111.2(16) . . ?
H21A C21 H21B 110(2) . . ?
H21A C21 H21C 110(2) . . ?
H21B C21 H21C 108(2) . . ?
Si4 C22 H22A 110.5(12) . . ?
Si4 C22 H22B 108.1(15) . . ?
Si4 C22 H22C 110.3(13) . . ?
H22A C22 H22B 106.1(19) . . ?
H22A C22 H22C 113.4(18) . . ?
H22B C22 H22C 108.3(19) . . ?
Si4 C23 H23A 110.9(16) . . ?
Si4 C23 H23B 109.3(17) . . ?
Si4 C23 H23C 109.5(17) . . ?
H23A C23 H23B 112(2) . . ?
H23A C23 H23C 106(2) . . ?
H23B C23 H23C 109(2) . . ?
Si5 C24 H24A 109.2(14) . . ?
Si5 C24 H24B 109.9(14) . . ?
Si5 C24 H24C 108.2(14) . . ?
H24A C24 H24B 107.7(19) . . ?
H24A C24 H24C 108(2) . . ?
H24B C24 H24C 114(2) . . ?
Si5 C25 H25A 114.5(17) . . ?
Si5 C25 H25B 105.7(16) . . ?
Si5 C25 H25C 109.5(15) . . ?
H25A C25 H25B 108(2) . . ?
H25A C25 H25C 109(2) . . ?
H25B C25 H25C 110(2) . . ?
Si5 C26 H26A 110.8(15) . . ?
Si5 C26 H26B 107.1(14) . . ?
Si5 C26 H26C 112.0(13) . . ?
H26A C26 H26B 110(2) . . ?
H26A C26 H26C 110(2) . . ?
H26B C26 H26C 106.9(19) . . ?
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
Si1 C1 1.8795(14) . ?
Si1 C10 1.8705(15) . ?
Si1 C11 1.8722(16) . ?
Si1 C12 1.8788(15) . ?
Si2 C13 1.8746(14) . ?
Si2 C14 1.8693(16) . ?
Si2 C15 1.8727(18) . ?
Si2 C16 1.8765(18) . ?
Si3 C13 1.8719(13) . ?
Si3 C17 1.8749(15) . ?
Si3 C18 1.8760(17) . ?
Si3 C19 1.8721(18) . ?
Si4 C20 1.8790(15) . ?
Si4 C21 1.875(2) . ?
Si4 C22 1.8703(17) . ?
Si4 C23 1.870(2) . ?
Si5 C20 1.8799(15) . ?
Si5 C24 1.8723(19) . ?
Si5 C25 1.878(2) . ?
Si5 C26 1.871(2) . ?
Al1 C1 1.9648(13) . ?
Al1 C13 1.9691(13) . ?
Al1 C20 1.9565(14) . ?
C1 C2 1.3493(18) . ?
C2 H2 0.973(17) . ?
C2 C3 1.4851(17) . ?
C3 C4 1.3676(19) . ?
C3 C8 1.4440(18) . ?
C4 H4 0.958(17) . ?
C4 C5 1.4223(18) . ?
C5 H5 0.960(18) . ?
C5 C6 1.3608(19) . ?
C6 H6 0.948(17) . ?
C6 C7 1.4276(19) . ?
C7 C8 1.4366(17) . ?
C7 C9 1.4011(18) . ?
C8 C9 1.3933(19) 5_666 ?
C9 H9 0.938(18) . ?
C10 H10A 0.94(2) . ?
C10 H10B 0.93(2) . ?
C10 H10C 0.96(2) . ?
C11 H11A 0.95(2) . ?
C11 H11B 0.94(2) . ?
C11 H11C 0.99(2) . ?
C12 H12A 0.97(2) . ?
C12 H12B 0.97(2) . ?
C12 H12C 0.94(2) . ?
C13 H13 0.930(18) . ?
C14 H14A 0.95(2) . ?
C14 H14B 0.99(2) . ?
C14 H14C 0.96(2) . ?
C15 H15A 0.95(3) . ?
C15 H15B 0.98(2) . ?
C15 H15C 0.94(2) . ?
C16 H16A 0.95(2) . ?
C16 H16B 0.98(2) . ?
C16 H16C 0.96(3) . ?
C17 H17A 0.97(2) . ?
C17 H17B 0.95(2) . ?
C17 H17C 0.94(2) . ?
C18 H18A 1.00(2) . ?
C18 H18B 0.98(2) . ?
C18 H18C 0.97(2) . ?
C19 H19A 0.99(2) . ?
C19 H19B 0.94(3) . ?
C19 H19C 0.96(2) . ?
C20 H20 0.90(2) . ?
C21 H21A 0.91(2) . ?
C21 H21B 0.93(3) . ?
C21 H21C 1.01(3) . ?
C22 H22A 0.96(2) . ?
C22 H22B 0.94(2) . ?
C22 H22C 1.02(2) . ?
C23 H23A 0.95(3) . ?
C23 H23B 0.99(3) . ?
C23 H23C 0.92(3) . ?
C24 H24A 0.99(2) . ?
C24 H24B 1.00(3) . ?
C24 H24C 0.97(2) . ?
C25 H25A 0.93(3) . ?
C25 H25B 0.98(3) . ?
C25 H25C 0.99(3) . ?
C26 H26A 0.94(3) . ?
C26 H26B 0.97(2) . ?
C26 H26C 0.99(2) . ?
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
Si1 C1 C2 C3 15.2(2) . . . . ?
Al1 C1 C2 C3 -164.59(11) . . . . ?
C1 C2 C3 C4 51.5(2) . . . . ?
C1 C2 C3 C8 -131.15(15) . . . . ?
C2 C3 C4 C5 178.82(12) . . . . ?
C2 C3 C8 C7 -179.38(12) . . . . ?
C2 C3 C8 C9 1.0(2) . . . 5_666 ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C3 C8 C7 -2.05(19) . . . . ?
C4 C3 C8 C9 178.38(13) . . . 5_666 ?
C4 C5 C6 C7 -1.7(2) . . . . ?
C5 C6 C7 C8 1.0(2) . . . . ?
C5 C6 C7 C9 -178.24(13) . . . . ?
C6 C7 C8 C3 0.85(19) . . . . ?
C6 C7 C8 C9 -179.56(12) . . . 5_666 ?
C6 C7 C9 C8 179.56(13) . . . 5_666 ?
C8 C3 C4 C5 1.4(2) . . . . ?
C8 C7 C9 C8 0.3(2) . . . 5_666 ?
C9 C7 C8 C3 -179.87(12) . . . . ?
C9 C7 C8 C9 -0.3(2) . . . 5_666 ?
C10 Si1 C1 Al1 -150.14(8) . . . . ?
C10 Si1 C1 C2 30.11(14) . . . . ?
C11 Si1 C1 Al1 81.99(9) . . . . ?
C11 Si1 C1 C2 -97.77(13) . . . . ?
C12 Si1 C1 Al1 -34.85(10) . . . . ?
C12 Si1 C1 C2 145.39(12) . . . . ?
C14 Si2 C13 Si3 55.33(9) . . . . ?
C14 Si2 C13 Al1 -82.70(8) . . . . ?
C15 Si2 C13 Si3 -67.75(10) . . . . ?
C15 Si2 C13 Al1 154.23(9) . . . . ?
C16 Si2 C13 Si3 177.12(9) . . . . ?
C16 Si2 C13 Al1 39.09(10) . . . . ?
C17 Si3 C13 Si2 -83.39(9) . . . . ?
C17 Si3 C13 Al1 49.73(10) . . . . ?
C18 Si3 C13 Si2 37.25(11) . . . . ?
C18 Si3 C13 Al1 170.36(9) . . . . ?
C19 Si3 C13 Si2 153.83(9) . . . . ?
C19 Si3 C13 Al1 -73.05(10) . . . . ?
C21 Si4 C20 Si5 174.43(9) . . . . ?
C21 Si4 C20 Al1 -42.95(10) . . . . ?
C22 Si4 C20 Si5 -69.00(11) . . . . ?
C22 Si4 C20 Al1 73.63(10) . . . . ?
C23 Si4 C20 Si5 55.83(12) . . . . ?
C23 Si4 C20 Al1 -161.55(10) . . . . ?
C24 Si5 C20 Si4 -94.46(11) . . . . ?
C24 Si5 C20 Al1 127.26(10) . . . . ?
C25 Si5 C20 Si4 26.47(13) . . . . ?
C25 Si5 C20 Al1 -111.81(12) . . . . ?
C26 Si5 C20 Si4 148.62(9) . . . . ?
C26 Si5 C20 Al1 10.35(12) . . . . ?
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
0.9996 0.0004 0.0002 -0.0050 -0.0281 -0.0822
-0.9996 -0.0004 -0.0002 0.0050 0.0281 0.0822
1.9992 -1.9980 -0.9947 -0.0916 -0.3138 -0.0641
0.9998 -0.9989 0.0023 -0.0246 -0.1612 -0.0354
0.9994 0.9997 -0.0019 0.0145 0.1051 -0.1289
-0.0002 0.9993 -0.0021 0.0196 0.1331 -0.0467
-0.9990 -0.9993 1.0012 0.0278 -0.1136 0.1222
0.0003 0.0003 0.9993 0.0423 -0.0086 -0.0067
-0.0003 -0.0003 -0.9993 -0.0423 0.0086 0.0067
-10.9949 -2.0029 0.0022 0.0163 0.0423 0.9972
-3.9922 3.0030 19.9787 0.9253 0.3405 0.0538
