#------------------------------------------------------------------------------
#$Date: 2022-08-09 02:11:49 +0300 (Tue, 09 Aug 2022) $
#$Revision: 277157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710921.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_7710921
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         'C92 H176 Al4 Si16, 2(C6 H6)'
_chemical_formula_sum            'C104 H188 Al4 Si16'
_chemical_formula_weight         1995.89
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-19
_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                99.270(7)
_cell_angle_beta                 96.849(8)
_cell_angle_gamma                99.523(9)
_cell_formula_units_Z            1
_cell_length_a                   9.4442(12)
_cell_length_b                   16.6757(15)
_cell_length_c                   20.7613(16)
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      66.4780
_cell_measurement_theta_min      2.6930
_cell_volume                     3146.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -46.00   1.00   55.50    --  -38.50 -38.00 -60.00   61
  2  ω    -36.00  -7.00   1.00   55.50    --  -38.50 125.00 120.00   29
  3  ω    -59.00  33.00   1.00   55.50    --  -38.50  38.00 120.00   92
  4  ω    -90.00 -33.00   1.00   55.50    --  -38.50 -38.00 -30.00   57
  5  ω    -85.00  -8.00   1.00   55.50    --  -38.50 125.00-150.00   77
  6  ω     48.00  98.00   1.00   55.50    --   42.70-129.00 146.00   50
  7  ω     11.00  42.00   1.00   55.50    --   42.70 -99.00-150.00   31
  8  ω     32.00 150.00   1.00  111.00    --  111.00 -15.00  60.00  118
  9  ω     41.00 113.00   1.00  111.00    --  111.00-125.00-120.00   72
 10  ω    103.00 141.00   1.00  111.00    --  111.00  77.00  30.00   38
 11  ω    122.00 173.00   1.00  111.00    --  111.00  77.00-150.00   51
 12  ω     42.00 113.00   1.00  111.00    --  111.00-125.00  90.00   71
 13  ω     79.00 107.00   1.00  111.00    --  111.00 -94.00 150.00   28
 14  ω     34.00  71.00   1.00  111.00    --  111.00 -94.00 120.00   37
 15  ω    100.00 127.00   1.00  111.00    --  111.00 125.00 -90.00   27
 16  ω     38.00 132.00   1.00  111.00    --  111.00 -30.00-120.00   94
 17  ω    125.00 158.00   1.00  111.00    --  111.00  77.00-120.00   33
 18  ω     55.00  84.00   1.00  111.00    --  111.00-125.00-150.00   29
 19  ω    103.00 131.00   1.00  111.00    --  111.00 -77.00 -90.00   28
 20  ω     34.00  90.00   1.00  111.00    --  111.00 -94.00-120.00   56
 21  ω     62.00 100.00   1.00  111.00    --  111.00 -45.00 -90.00   38
 22  ω    104.00 132.00   1.00  111.00    --  111.00 -45.00 -90.00   28
 23  ω     75.00 107.00   1.00  111.00    --  111.00 -94.00 120.00   32
 24  ω     53.00 130.00   1.00  111.00    --  111.00 -30.00 150.00   77
 25  ω     54.00 107.00   1.00  111.00    --  111.00 -94.00 -60.00   53
 26  ω     40.00  71.00   1.00  111.00    --  111.00 -94.00 150.00   31
 27  ω     50.00  97.00   1.00  111.00    --  111.00 -94.00  90.00   47
 28  ω     67.00 124.00   1.00  111.00    --  111.00-140.00 -27.00   57
 29  ω     83.00 108.00   1.00  111.00    --  111.00-103.00 -11.42   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      -0.0182879000
_diffrn_orient_matrix_UB_12      -0.0205263000
_diffrn_orient_matrix_UB_13      -0.0759241000
_diffrn_orient_matrix_UB_21      -0.1659580000
_diffrn_orient_matrix_UB_22      -0.0215730000
_diffrn_orient_matrix_UB_23      -0.0029269000
_diffrn_orient_matrix_UB_31      -0.0105013000
_diffrn_orient_matrix_UB_32      0.0905425000
_diffrn_orient_matrix_UB_33      -0.0031272000
_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  0.1554
_diffrn_reflns_av_unetI/netI     0.1763
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25547
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.082
_diffrn_reflns_theta_min         2.734
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (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    1.053
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0029(3)
_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   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         11176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1813
_refine_ls_R_factor_gt           0.1001
_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)+(0.1280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.3201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4877
_reflns_number_total             11176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02118h2.cif
_cod_data_source_block           syn-9
_cod_database_code               7710921
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C104 H188 Al4 Si16 '
_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
;
012c5df9f5e9be169992836bad184191d90152931d1
;
_diffrn_oxdiff_digest_hkl
;
01a4fb11a902a3e8024410c13ab8964d962a2a
;
_reflns_odcompleteness_completeness 90.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C24(H24), C33(H33), C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C31(H31), C32(H32), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_olex2_date_sample_data_collection 2020-10-08
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.963
_oxdiff_exptl_absorpt_empirical_full_min 0.488
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
Si1 Si 0.6700(3) 0.19113(15) 0.15092(11) 0.0680(6) Uani 1 1 d . . . . .
Si2 Si 0.3467(2) 0.21967(14) 0.11214(10) 0.0613(6) Uani 1 1 d . . . . .
Si3 Si 0.5844(3) 0.42955(14) 0.32610(10) 0.0652(6) Uani 1 1 d . . . . .
Si4 Si 0.2830(2) 0.32927(13) 0.35204(10) 0.0617(6) Uani 1 1 d . . . . .
Si5 Si 0.9542(3) 0.43072(15) 0.85530(14) 0.0771(7) Uani 1 1 d . . . . .
Si6 Si 0.6430(2) 0.36299(14) 0.89260(11) 0.0637(6) Uani 1 1 d . . . . .
Si7 Si 0.8873(3) 0.10053(15) 0.87785(10) 0.0701(7) Uani 1 1 d . . . . .
Si8 Si 1.0195(2) 0.12280(14) 0.74552(10) 0.0643(6) Uani 1 1 d . . . . .
Al1 Al 0.4799(2) 0.23720(14) 0.26602(10) 0.0567(6) Uani 1 1 d . . . . .
Al2 Al 0.8124(2) 0.24370(13) 0.80789(10) 0.0543(5) Uani 1 1 d . . . . .
C1 C 0.6681(8) 0.0774(4) 0.3843(3) 0.0504(16) Uani 1 1 d . . . . .
C2 C 0.6077(7) 0.0619(4) 0.4401(3) 0.0499(16) Uani 1 1 d . . . . .
C3 C 0.4468(7) 0.0518(4) 0.4451(3) 0.0476(15) Uani 1 1 d . . . . .
H3 H 0.398468 0.070910 0.407553 0.057 Uiso 1 1 calc R . . . .
C4 C 0.4286(7) 0.1069(4) 0.5077(3) 0.0510(16) Uani 1 1 d . . . . .
C5 C 0.3294(8) 0.1588(4) 0.5098(3) 0.0559(17) Uani 1 1 d . . . . .
H5 H 0.268066 0.159694 0.471518 0.067 Uiso 1 1 calc R . . . .
C6 C 0.3199(8) 0.2095(4) 0.5681(3) 0.0581(18) Uani 1 1 d . . . . .
H6 H 0.255492 0.246103 0.568726 0.070 Uiso 1 1 calc R . . . .
C7 C 0.4066(8) 0.2054(5) 0.6252(3) 0.0619(19) Uani 1 1 d . . . . .
H7 H 0.396829 0.237483 0.664876 0.074 Uiso 1 1 calc R . . . .
C8 C 0.5091(8) 0.1538(4) 0.6247(3) 0.0520(16) Uani 1 1 d . . . . .
C9 C 0.5184(7) 0.1025(5) 0.5659(3) 0.0528(17) Uani 1 1 d . . . . .
C10 C 0.6254(8) 0.0432(4) 0.5579(3) 0.0531(17) Uani 1 1 d . . . . .
H10 H 0.702064 0.059485 0.596226 0.064 Uiso 1 1 calc R . . . .
C11 C 0.6954(8) 0.0552(4) 0.4968(3) 0.0508(16) Uani 1 1 d . . . . .
C12 C 0.8434(8) 0.0594(4) 0.4972(3) 0.0593(19) Uani 1 1 d . . . . .
H12 H 0.902026 0.055980 0.535612 0.071 Uiso 1 1 calc R . . . .
C13 C 0.9044(8) 0.0686(4) 0.4406(3) 0.0586(18) Uani 1 1 d . . . . .
H13 H 1.003011 0.069187 0.440431 0.070 Uiso 1 1 calc R . . . .
C14 C 0.8170(8) 0.0771(5) 0.3843(3) 0.0586(18) Uani 1 1 d . . . . .
H14 H 0.857372 0.082553 0.346122 0.070 Uiso 1 1 calc R . . . .
C15 C 0.5915(7) 0.1069(5) 0.3277(3) 0.0541(17) Uani 1 1 d . . . . .
H15 H 0.582855 0.075377 0.285697 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5346(8) 0.1758(4) 0.3338(3) 0.0578(18) Uani 1 1 d . . . . .
H16 H 0.519319 0.196931 0.376155 0.069 Uiso 1 1 calc R . . . .
C17 C 0.4834(8) 0.1922(5) 0.1731(3) 0.0579(18) Uani 1 1 d . . . . .
H17 H 0.446066 0.133208 0.170710 0.070 Uiso 1 1 calc R . . . .
C18 C 0.8130(9) 0.2131(7) 0.2257(4) 0.099(3) Uani 1 1 d . . . . .
H18A H 0.809584 0.265378 0.252092 0.148 Uiso 1 1 calc GR . . . .
H18B H 0.906979 0.214933 0.212059 0.148 Uiso 1 1 calc GR . . . .
H18C H 0.795761 0.170195 0.251149 0.148 Uiso 1 1 calc GR . . . .
C19 C 0.6766(11) 0.0882(5) 0.1049(5) 0.092(3) Uani 1 1 d . . . . .
H19A H 0.649922 0.047146 0.131017 0.139 Uiso 1 1 calc GR . . . .
H19B H 0.773209 0.087011 0.095265 0.139 Uiso 1 1 calc GR . . . .
H19C H 0.610018 0.076756 0.064372 0.139 Uiso 1 1 calc GR . . . .
C20 C 0.7258(9) 0.2695(5) 0.0995(4) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.667454 0.254317 0.056666 0.102 Uiso 1 1 calc GR . . . .
H20B H 0.826206 0.271778 0.094800 0.102 Uiso 1 1 calc GR . . . .
H20C H 0.712384 0.322841 0.120455 0.102 Uiso 1 1 calc GR . . . .
C21 C 0.3243(10) 0.1504(5) 0.0300(4) 0.075(2) Uani 1 1 d . . . . .
H21A H 0.414990 0.156275 0.013111 0.113 Uiso 1 1 calc GR . . . .
H21B H 0.251933 0.165253 -0.000047 0.113 Uiso 1 1 calc GR . . . .
H21C H 0.294360 0.094003 0.034706 0.113 Uiso 1 1 calc GR . . . .
C22 C 0.3889(9) 0.3284(5) 0.0990(4) 0.071(2) Uani 1 1 d . . . . .
H22A H 0.399672 0.365591 0.140420 0.106 Uiso 1 1 calc GR . . . .
H22B H 0.311122 0.338875 0.069129 0.106 Uiso 1 1 calc GR . . . .
H22C H 0.477503 0.336860 0.080547 0.106 Uiso 1 1 calc GR . . . .
C23 C 0.1641(9) 0.2069(6) 0.1413(4) 0.079(2) Uani 1 1 d . . . . .
H23A H 0.140092 0.152724 0.151689 0.118 Uiso 1 1 calc GR . . . .
H23B H 0.091546 0.213682 0.107077 0.118 Uiso 1 1 calc GR . . . .
H23C H 0.167560 0.247890 0.179958 0.118 Uiso 1 1 calc GR . . . .
C24 C 0.4243(8) 0.3430(4) 0.2958(3) 0.0593(18) Uani 1 1 d . . . . .
H24 H 0.374300 0.357065 0.256214 0.071 Uiso 1 1 calc R . . . .
C25 C 0.6839(10) 0.4472(5) 0.2556(4) 0.076(2) Uani 1 1 d . . . . .
H25A H 0.727387 0.400328 0.242194 0.115 Uiso 1 1 calc GR . . . .
H25B H 0.758209 0.495892 0.269132 0.115 Uiso 1 1 calc GR . . . .
H25C H 0.617132 0.454515 0.219333 0.115 Uiso 1 1 calc GR . . . .
C26 C 0.5305(10) 0.5296(5) 0.3583(4) 0.076(2) Uani 1 1 d . . . . .
H26A H 0.460067 0.541766 0.325749 0.114 Uiso 1 1 calc GR . . . .
H26B H 0.614546 0.573156 0.367670 0.114 Uiso 1 1 calc GR . . . .
H26C H 0.489298 0.525327 0.397960 0.114 Uiso 1 1 calc GR . . . .
C27 C 0.7144(9) 0.4023(6) 0.3916(4) 0.082(3) Uani 1 1 d . . . . .
H27A H 0.669069 0.398358 0.430315 0.123 Uiso 1 1 calc GR . . . .
H27B H 0.800425 0.444447 0.402611 0.123 Uiso 1 1 calc GR . . . .
H27C H 0.739905 0.350154 0.375411 0.123 Uiso 1 1 calc GR . . . .
C28 C 0.1421(10) 0.3928(6) 0.3340(5) 0.091(3) Uani 1 1 d . . . . .
H28A H 0.188171 0.449559 0.338150 0.137 Uiso 1 1 calc GR . . . .
H28B H 0.074000 0.388581 0.364630 0.137 Uiso 1 1 calc GR . . . .
H28C H 0.091965 0.372727 0.289801 0.137 Uiso 1 1 calc GR . . . .
C29 C 0.3611(10) 0.3561(5) 0.4420(3) 0.073(2) Uani 1 1 d . . . . .
H29A H 0.424476 0.318771 0.451936 0.109 Uiso 1 1 calc GR . . . .
H29B H 0.283840 0.351318 0.468109 0.109 Uiso 1 1 calc GR . . . .
H29C H 0.415064 0.411766 0.452012 0.109 Uiso 1 1 calc GR . . . .
C30 C 0.1828(8) 0.2190(4) 0.3360(3) 0.0569(17) Uani 1 1 d . . . . .
H30A H 0.138477 0.203454 0.290610 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.109054 0.213880 0.363953 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.249699 0.183341 0.345249 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.6102(8) 0.1583(5) 0.6864(3) 0.0606(19) Uani 1 1 d . . . . .
H31 H 0.634016 0.108978 0.695660 0.073 Uiso 1 1 calc R . . . .
C32 C 0.6697(8) 0.2278(5) 0.7295(3) 0.064(2) Uani 1 1 d . . . . .
H32 H 0.638046 0.275299 0.720514 0.077 Uiso 1 1 calc R . . . .
C33 C 0.8249(8) 0.3433(4) 0.8742(4) 0.0595(18) Uani 1 1 d . . . . .
H33 H 0.872145 0.330894 0.915130 0.071 Uiso 1 1 calc R . . . .
C34 C 1.1443(9) 0.4118(5) 0.8706(4) 0.075(2) Uani 1 1 d . . . . .
H34A H 1.163747 0.400369 0.914338 0.112 Uiso 1 1 calc GR . . . .
H34B H 1.211360 0.459984 0.866420 0.112 Uiso 1 1 calc GR . . . .
H34C H 1.155237 0.365355 0.838942 0.112 Uiso 1 1 calc GR . . . .
C35 C 0.9145(12) 0.4350(8) 0.7664(5) 0.114(4) Uani 1 1 d . . . . .
H35A H 0.909914 0.381203 0.740553 0.172 Uiso 1 1 calc GR . . . .
H35B H 0.989992 0.473820 0.754893 0.172 Uiso 1 1 calc GR . . . .
H35C H 0.823143 0.452251 0.757757 0.172 Uiso 1 1 calc GR . . . .
C36 C 0.9523(10) 0.5353(5) 0.9049(6) 0.114(4) Uani 1 1 d . . . . .
H36A H 0.865951 0.554083 0.889271 0.171 Uiso 1 1 calc GR . . . .
H36B H 1.036153 0.573877 0.900140 0.171 Uiso 1 1 calc GR . . . .
H36C H 0.953647 0.531354 0.950580 0.171 Uiso 1 1 calc GR . . . .
C37 C 0.5537(10) 0.4129(6) 0.8283(5) 0.086(3) Uani 1 1 d . . . . .
H37A H 0.618740 0.461444 0.823270 0.129 Uiso 1 1 calc GR . . . .
H37B H 0.466460 0.428154 0.841669 0.129 Uiso 1 1 calc GR . . . .
H37C H 0.530140 0.374695 0.787029 0.129 Uiso 1 1 calc GR . . . .
C38 C 0.6554(10) 0.4307(5) 0.9748(4) 0.088(3) Uani 1 1 d . . . . .
H38A H 0.708345 0.408659 1.008057 0.132 Uiso 1 1 calc GR . . . .
H38B H 0.559464 0.432870 0.985073 0.132 Uiso 1 1 calc GR . . . .
H38C H 0.704822 0.485516 0.973645 0.132 Uiso 1 1 calc GR . . . .
C39 C 0.5226(9) 0.2635(5) 0.8949(4) 0.077(2) Uani 1 1 d . . . . .
H39A H 0.507894 0.228100 0.852393 0.115 Uiso 1 1 calc GR . . . .
H39B H 0.430739 0.274043 0.905946 0.115 Uiso 1 1 calc GR . . . .
H39C H 0.567087 0.236916 0.927516 0.115 Uiso 1 1 calc GR . . . .
C40 C 0.9504(8) 0.1706(4) 0.8209(3) 0.0568(18) Uani 1 1 d . . . . .
H40 H 1.036545 0.207694 0.847091 0.068 Uiso 1 1 calc R . . . .
C41 C 0.6958(11) 0.0450(6) 0.8472(4) 0.085(3) Uani 1 1 d . . . . .
H41A H 0.634727 0.084578 0.840820 0.127 Uiso 1 1 calc GR . . . .
H41B H 0.661998 0.013432 0.878999 0.127 Uiso 1 1 calc GR . . . .
H41C H 0.692520 0.008494 0.806016 0.127 Uiso 1 1 calc GR . . . .
C42 C 0.8899(12) 0.1627(6) 0.9612(4) 0.095(3) Uani 1 1 d . . . . .
H42A H 0.982092 0.199416 0.974890 0.142 Uiso 1 1 calc GR . . . .
H42B H 0.875094 0.126317 0.992245 0.142 Uiso 1 1 calc GR . . . .
H42C H 0.813941 0.194443 0.959530 0.142 Uiso 1 1 calc GR . . . .
C43 C 1.0085(11) 0.0234(5) 0.8909(4) 0.087(3) Uani 1 1 d . . . . .
H43A H 1.005945 -0.013138 0.849829 0.130 Uiso 1 1 calc GR . . . .
H43B H 0.974889 -0.008105 0.922741 0.130 Uiso 1 1 calc GR . . . .
H43C H 1.106214 0.052308 0.906687 0.130 Uiso 1 1 calc GR . . . .
C44 C 1.2093(9) 0.1061(6) 0.7657(4) 0.084(3) Uani 1 1 d . . . . .
H44A H 1.270006 0.157139 0.788619 0.126 Uiso 1 1 calc GR . . . .
H44B H 1.245258 0.087537 0.725688 0.126 Uiso 1 1 calc GR . . . .
H44C H 1.210217 0.065108 0.793281 0.126 Uiso 1 1 calc GR . . . .
C45 C 0.9027(9) 0.0192(5) 0.7067(4) 0.069(2) Uani 1 1 d . . . . .
H45A H 0.929334 -0.022330 0.730364 0.104 Uiso 1 1 calc GR . . . .
H45B H 0.917038 0.005228 0.661514 0.104 Uiso 1 1 calc GR . . . .
H45C H 0.802481 0.021885 0.708375 0.104 Uiso 1 1 calc GR . . . .
C46 C 1.0249(10) 0.1924(5) 0.6829(4) 0.078(2) Uani 1 1 d . . . . .
H46A H 0.927776 0.197003 0.666529 0.117 Uiso 1 1 calc GR . . . .
H46B H 1.070222 0.169518 0.647044 0.117 Uiso 1 1 calc GR . . . .
H46C H 1.079631 0.246142 0.703200 0.117 Uiso 1 1 calc GR . . . .
C47 C 0.8269(10) 0.2685(5) 0.5024(5) 0.082(3) Uani 1 1 d . . . . .
H47 H 0.785895 0.219586 0.473048 0.099 Uiso 1 1 calc R . . . .
C48 C 0.9670(11) 0.3060(6) 0.5010(5) 0.084(3) Uani 1 1 d . . . . .
H48 H 1.020614 0.282866 0.470685 0.100 Uiso 1 1 calc R . . . .
C49 C 1.0265(12) 0.3767(6) 0.5438(6) 0.113(4) Uani 1 1 d . . . . .
H49 H 1.122141 0.401609 0.543636 0.135 Uiso 1 1 calc R . . . .
C50 C 0.9485(15) 0.4112(9) 0.5866(8) 0.189(9) Uani 1 1 d . . . . .
H50 H 0.990329 0.460284 0.615497 0.227 Uiso 1 1 calc R . . . .
C51 C 0.8044(13) 0.3743(8) 0.5884(6) 0.135(5) Uani 1 1 d . . . . .
H51 H 0.750009 0.398960 0.617631 0.162 Uiso 1 1 calc R . . . .
C52 C 0.7469(10) 0.3027(6) 0.5469(4) 0.079(2) Uani 1 1 d . . . . .
H52 H 0.652880 0.276232 0.548256 0.095 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'
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
0 0 -1 0.0098
0 0 1 0.0098
-5 1 2 0.2254
5 -1 -2 0.2254
0 -1 0 0.0125
0 1 0 0.0125
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
C17 Si1 C18 112.3(4) . . ?
C19 Si1 C17 109.6(4) . . ?
C19 Si1 C18 107.2(5) . . ?
C19 Si1 C20 108.3(4) . . ?
C20 Si1 C17 112.9(3) . . ?
C20 Si1 C18 106.3(4) . . ?
C17 Si2 C21 111.4(4) . . ?
C17 Si2 C23 109.8(4) . . ?
C21 Si2 C23 107.2(4) . . ?
C22 Si2 C17 114.3(4) . . ?
C22 Si2 C21 107.6(4) . . ?
C22 Si2 C23 106.2(4) . . ?
C24 Si3 C27 111.0(4) . . ?
C25 Si3 C24 108.8(3) . . ?
C25 Si3 C26 106.7(4) . . ?
C25 Si3 C27 107.7(4) . . ?
C26 Si3 C24 112.7(4) . . ?
C26 Si3 C27 109.6(4) . . ?
C28 Si4 C24 109.7(4) . . ?
C28 Si4 C29 110.0(4) . . ?
C28 Si4 C30 105.7(4) . . ?
C29 Si4 C24 113.3(4) . . ?
C29 Si4 C30 106.9(3) . . ?
C30 Si4 C24 110.9(3) . . ?
C33 Si5 C34 109.8(4) . . ?
C33 Si5 C36 115.0(4) . . ?
C34 Si5 C36 107.0(4) . . ?
C35 Si5 C33 109.2(4) . . ?
C35 Si5 C34 106.9(5) . . ?
C35 Si5 C36 108.6(6) . . ?
C37 Si6 C33 111.4(4) . . ?
C38 Si6 C33 112.2(4) . . ?
C38 Si6 C37 108.2(4) . . ?
C39 Si6 C33 109.7(4) . . ?
C39 Si6 C37 108.4(4) . . ?
C39 Si6 C38 106.8(4) . . ?
C40 Si7 C41 110.6(4) . . ?
C40 Si7 C43 113.2(4) . . ?
C41 Si7 C43 109.9(5) . . ?
C42 Si7 C40 109.7(4) . . ?
C42 Si7 C41 107.6(5) . . ?
C42 Si7 C43 105.7(4) . . ?
C40 Si8 C45 111.2(3) . . ?
C44 Si8 C40 111.5(3) . . ?
C44 Si8 C45 107.6(4) . . ?
C44 Si8 C46 106.2(4) . . ?
C46 Si8 C40 110.9(3) . . ?
C46 Si8 C45 109.2(4) . . ?
C16 Al1 C17 119.9(3) . . ?
C16 Al1 C24 116.6(3) . . ?
C24 Al1 C17 123.5(3) . . ?
C32 Al2 C33 117.1(3) . . ?
C32 Al2 C40 123.7(3) . . ?
C40 Al2 C33 119.1(3) . . ?
C2 C1 C14 118.5(6) . . ?
C2 C1 C15 124.4(6) . . ?
C14 C1 C15 116.4(6) . . ?
C1 C2 C3 124.6(6) . . ?
C11 C2 C1 120.5(6) . . ?
C11 C2 C3 114.9(6) . . ?
C2 C3 H3 108.2 . . ?
C2 C3 C10 111.6(5) . 2_656 ?
C4 C3 C2 108.4(5) . . ?
C4 C3 H3 108.2 . . ?
C4 C3 C10 112.2(5) . 2_656 ?
C10 C3 H3 108.2 2_656 . ?
C5 C4 C3 123.1(6) . . ?
C5 C4 C9 120.2(6) . . ?
C9 C4 C3 116.7(6) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C31 118.8(6) . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 C31 121.8(6) . . ?
C4 C9 C10 115.8(5) . . ?
C8 C9 C4 119.0(6) . . ?
C8 C9 C10 125.1(6) . . ?
C3 C10 H10 107.7 2_656 . ?
C9 C10 C3 113.6(6) . 2_656 ?
C9 C10 H10 107.7 . . ?
C11 C10 C3 111.9(5) . 2_656 ?
C11 C10 C9 108.1(5) . . ?
C11 C10 H10 107.7 . . ?
C2 C11 C10 118.6(6) . . ?
C12 C11 C2 120.1(6) . . ?
C12 C11 C10 121.3(6) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(7) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C1 C14 H14 119.6 . . ?
C13 C14 C1 120.7(6) . . ?
C13 C14 H14 119.6 . . ?
C1 C15 H15 117.9 . . ?
C16 C15 C1 124.2(6) . . ?
C16 C15 H15 117.9 . . ?
Al1 C16 H16 115.7 . . ?
C15 C16 Al1 128.6(5) . . ?
C15 C16 H16 115.7 . . ?
Si1 C17 Al1 114.5(4) . . ?
Si1 C17 H17 101.8 . . ?
Si2 C17 Si1 117.4(4) . . ?
Si2 C17 Al1 115.8(3) . . ?
Si2 C17 H17 101.8 . . ?
Al1 C17 H17 101.8 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 Si4 116.8(3) . . ?
Si3 C24 Al1 113.0(4) . . ?
Si3 C24 H24 105.3 . . ?
Si4 C24 Al1 109.9(4) . . ?
Si4 C24 H24 105.3 . . ?
Al1 C24 H24 105.3 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C31 H31 117.5 . . ?
C32 C31 C8 125.0(7) . . ?
C32 C31 H31 117.5 . . ?
Al2 C32 H32 115.3 . . ?
C31 C32 Al2 129.3(6) . . ?
C31 C32 H32 115.3 . . ?
Si5 C33 Si6 117.8(4) . . ?
Si5 C33 Al2 110.0(4) . . ?
Si5 C33 H33 104.9 . . ?
Si6 C33 Al2 113.1(4) . . ?
Si6 C33 H33 104.9 . . ?
Al2 C33 H33 104.9 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C40 Si8 117.2(4) . . ?
Si7 C40 Al2 109.5(3) . . ?
Si7 C40 H40 103.8 . . ?
Si8 C40 Al2 116.9(4) . . ?
Si8 C40 H40 103.8 . . ?
Al2 C40 H40 103.8 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C42 H42A 109.5 . . ?
Si7 C42 H42B 109.5 . . ?
Si7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si8 C45 H45A 109.5 . . ?
Si8 C45 H45B 109.5 . . ?
Si8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C52 120.4(9) . . ?
C52 C47 H47 119.8 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.7(9) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(10) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(10) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.8 . . ?
C52 C51 C50 118.5(9) . . ?
C52 C51 H51 120.8 . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.1(9) . . ?
C51 C52 H52 119.9 . . ?
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 C17 1.876(7) . ?
Si1 C18 1.877(9) . ?
Si1 C19 1.840(8) . ?
Si1 C20 1.867(8) . ?
Si2 C17 1.863(7) . ?
Si2 C21 1.867(7) . ?
Si2 C22 1.863(8) . ?
Si2 C23 1.886(8) . ?
Si3 C24 1.877(8) . ?
Si3 C25 1.867(8) . ?
Si3 C26 1.869(8) . ?
Si3 C27 1.884(9) . ?
Si4 C24 1.885(7) . ?
Si4 C28 1.873(9) . ?
Si4 C29 1.878(8) . ?
Si4 C30 1.882(7) . ?
Si5 C33 1.866(8) . ?
Si5 C34 1.872(8) . ?
Si5 C35 1.854(10) . ?
Si5 C36 1.881(9) . ?
Si6 C33 1.873(7) . ?
Si6 C37 1.873(9) . ?
Si6 C38 1.869(8) . ?
Si6 C39 1.861(8) . ?
Si7 C40 1.872(8) . ?
Si7 C41 1.875(10) . ?
Si7 C42 1.864(7) . ?
Si7 C43 1.887(8) . ?
Si8 C40 1.877(6) . ?
Si8 C44 1.869(9) . ?
Si8 C45 1.887(8) . ?
Si8 C46 1.876(9) . ?
Al1 C16 1.940(8) . ?
Al1 C17 1.960(7) . ?
Al1 C24 1.950(7) . ?
Al2 C32 1.938(8) . ?
Al2 C33 1.957(7) . ?
Al2 C40 1.950(7) . ?
C1 C2 1.392(8) . ?
C1 C14 1.407(9) . ?
C1 C15 1.499(9) . ?
C2 C3 1.520(9) . ?
C2 C11 1.387(9) . ?
C3 H3 0.9800 . ?
C3 C4 1.510(8) . ?
C3 C10 1.606(9) 2_656 ?
C4 C5 1.376(9) . ?
C4 C9 1.410(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(10) . ?
C8 C9 1.395(8) . ?
C8 C31 1.486(9) . ?
C9 C10 1.531(9) . ?
C10 H10 0.9800 . ?
C10 C11 1.524(8) . ?
C11 C12 1.387(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.341(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.338(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.373(12) . ?
C47 C52 1.374(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.349(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.339(13) . ?
C50 H50 0.9300 . ?
C50 C51 1.405(15) . ?
C51 H51 0.9300 . ?
C51 C52 1.344(12) . ?
C52 H52 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 -130.3(7) . . . . ?
C1 C2 C3 C10 105.7(7) . . . 2_656 ?
C1 C2 C11 C10 176.5(6) . . . . ?
C1 C2 C11 C12 -3.5(10) . . . . ?
C1 C15 C16 Al1 162.0(6) . . . . ?
C2 C1 C14 C13 -5.5(10) . . . . ?
C2 C1 C15 C16 56.2(11) . . . . ?
C2 C3 C4 C5 132.4(7) . . . . ?
C2 C3 C4 C9 -48.3(8) . . . . ?
C2 C11 C12 C13 -1.3(11) . . . . ?
C3 C2 C11 C10 -3.0(9) . . . . ?
C3 C2 C11 C12 177.0(6) . . . . ?
C3 C4 C5 C6 -178.3(7) . . . . ?
C3 C4 C9 C8 178.2(6) . . . . ?
C3 C4 C9 C10 1.0(10) . . . . ?
C3 C10 C11 C2 82.1(7) 2_656 . . . ?
C3 C10 C11 C12 -98.0(8) 2_656 . . . ?
C4 C5 C6 C7 -2.8(12) . . . . ?
C4 C9 C10 C3 -80.6(7) . . . 2_656 ?
C4 C9 C10 C11 44.2(9) . . . . ?
C5 C4 C9 C8 -2.5(11) . . . . ?
C5 C4 C9 C10 -179.7(7) . . . . ?
C5 C6 C7 C8 3.2(12) . . . . ?
C6 C7 C8 C9 -3.3(12) . . . . ?
C6 C7 C8 C31 173.6(7) . . . . ?
C7 C8 C9 C4 2.9(11) . . . . ?
C7 C8 C9 C10 179.8(7) . . . . ?
C7 C8 C31 C32 -37.6(11) . . . . ?
C8 C9 C10 C3 102.5(8) . . . 2_656 ?
C8 C9 C10 C11 -132.7(7) . . . . ?
C8 C31 C32 Al2 -175.3(5) . . . . ?
C9 C4 C5 C6 2.5(11) . . . . ?
C9 C8 C31 C32 139.2(8) . . . . ?
C9 C10 C11 C2 -43.8(8) . . . . ?
C9 C10 C11 C12 136.2(7) . . . . ?
C10 C3 C4 C5 -103.9(8) 2_656 . . . ?
C10 C3 C4 C9 75.4(8) 2_656 . . . ?
C10 C11 C12 C13 178.7(6) . . . . ?
C11 C2 C3 C4 49.2(8) . . . . ?
C11 C2 C3 C10 -74.8(7) . . . 2_656 ?
C11 C12 C13 C14 2.6(11) . . . . ?
C12 C13 C14 C1 0.8(11) . . . . ?
C14 C1 C2 C3 -173.7(6) . . . . ?
C14 C1 C2 C11 6.8(10) . . . . ?
C14 C1 C15 C16 -114.5(8) . . . . ?
C15 C1 C2 C3 15.8(11) . . . . ?
C15 C1 C2 C11 -163.7(6) . . . . ?
C15 C1 C14 C13 165.7(6) . . . . ?
C18 Si1 C17 Si2 152.7(5) . . . . ?
C18 Si1 C17 Al1 11.8(6) . . . . ?
C19 Si1 C17 Si2 -88.3(5) . . . . ?
C19 Si1 C17 Al1 130.8(4) . . . . ?
C20 Si1 C17 Si2 32.6(6) . . . . ?
C20 Si1 C17 Al1 -108.4(4) . . . . ?
C21 Si2 C17 Si1 56.1(5) . . . . ?
C21 Si2 C17 Al1 -163.5(4) . . . . ?
C22 Si2 C17 Si1 -66.2(5) . . . . ?
C22 Si2 C17 Al1 74.3(5) . . . . ?
C23 Si2 C17 Si1 174.7(4) . . . . ?
C23 Si2 C17 Al1 -44.9(5) . . . . ?
C25 Si3 C24 Si4 -166.4(4) . . . . ?
C25 Si3 C24 Al1 64.6(5) . . . . ?
C26 Si3 C24 Si4 -48.3(6) . . . . ?
C26 Si3 C24 Al1 -177.3(4) . . . . ?
C27 Si3 C24 Si4 75.2(5) . . . . ?
C27 Si3 C24 Al1 -53.8(5) . . . . ?
C28 Si4 C24 Si3 89.7(5) . . . . ?
C28 Si4 C24 Al1 -139.8(4) . . . . ?
C29 Si4 C24 Si3 -33.7(6) . . . . ?
C29 Si4 C24 Al1 96.8(4) . . . . ?
C30 Si4 C24 Si3 -154.0(4) . . . . ?
C30 Si4 C24 Al1 -23.5(5) . . . . ?
C31 C8 C9 C4 -173.9(7) . . . . ?
C31 C8 C9 C10 2.9(12) . . . . ?
C34 Si5 C33 Si6 158.4(4) . . . . ?
C34 Si5 C33 Al2 -70.2(5) . . . . ?
C35 Si5 C33 Si6 -84.7(6) . . . . ?
C35 Si5 C33 Al2 46.8(6) . . . . ?
C36 Si5 C33 Si6 37.6(7) . . . . ?
C36 Si5 C33 Al2 169.1(5) . . . . ?
C37 Si6 C33 Si5 49.8(6) . . . . ?
C37 Si6 C33 Al2 -80.2(5) . . . . ?
C38 Si6 C33 Si5 -71.6(6) . . . . ?
C38 Si6 C33 Al2 158.4(4) . . . . ?
C39 Si6 C33 Si5 169.9(4) . . . . ?
C39 Si6 C33 Al2 39.8(5) . . . . ?
C41 Si7 C40 Si8 -82.6(5) . . . . ?
C41 Si7 C40 Al2 53.5(5) . . . . ?
C42 Si7 C40 Si8 159.0(5) . . . . ?
C42 Si7 C40 Al2 -65.0(5) . . . . ?
C43 Si7 C40 Si8 41.2(6) . . . . ?
C43 Si7 C40 Al2 177.3(4) . . . . ?
C44 Si8 C40 Si7 -78.7(5) . . . . ?
C44 Si8 C40 Al2 148.5(5) . . . . ?
C45 Si8 C40 Si7 41.4(5) . . . . ?
C45 Si8 C40 Al2 -91.5(5) . . . . ?
C46 Si8 C40 Si7 163.1(4) . . . . ?
C46 Si8 C40 Al2 30.3(6) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
C48 C47 C52 C51 1.5(17) . . . . ?
C48 C49 C50 C51 1(3) . . . . ?
C49 C50 C51 C52 1(3) . . . . ?
C50 C51 C52 C47 -2(2) . . . . ?
C52 C47 C48 C49 0.3(16) . . . . ?
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
0.0002 -0.0021 -1.0046 0.0763 0.0030 0.0029
-0.0002 0.0021 1.0046 -0.0763 -0.0030 -0.0029
-5.0221 1.0065 1.9751 -0.0788 0.8060 0.1377
5.0221 -1.0065 -1.9751 0.0788 -0.8060 -0.1377
-0.0006 -1.0047 0.0063 0.0202 0.0218 -0.0910
0.0006 1.0047 -0.0063 -0.0202 -0.0218 0.0910
