#------------------------------------------------------------------------------
#$Date: 2022-08-09 02:11:49 +0300 (Tue, 09 Aug 2022) $
#$Revision: 277157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710924.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_7710924
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, C6 H6'
_chemical_formula_sum            'C98 H182 Al4 Si16'
_chemical_formula_weight         1917.79
_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             2021-06-22
_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                102.967(2)
_cell_angle_beta                 103.576(2)
_cell_angle_gamma                97.456(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1482(3)
_cell_length_b                   18.5350(3)
_cell_length_c                   23.3981(4)
_cell_measurement_reflns_used    47681
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.2690
_cell_measurement_theta_min      2.6720
_cell_volume                     6106.6(2)
_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 (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 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  -6.00   1.00    2.50    --  -38.50 125.00  30.00   70
  2  ω   -116.00  -8.00   1.00    2.50    --  -38.50 -19.00  90.00  108
  3  ω    -74.00 -29.00   1.00    2.50    --  -38.50 125.00  90.00   45
  4  ω    -56.00  33.00   1.00    2.50    --  -38.50  37.00 -90.00   89
  5  ω    -56.00  28.00   1.00    2.50    --  -38.50  57.00  30.00   84
  6  ω    -37.00  31.00   1.00    2.50    --  -38.50  37.00-180.00   68
  7  ω     17.00  88.00   1.00    2.50    --   42.20  71.00-126.58   71
  8  ω     27.00  96.00   1.00    2.50    --   42.20-125.00 -30.00   69
  9  ω     11.00  36.00   1.00    2.50    --   42.20  82.00-149.74   25
 10  ω     13.00  42.00   1.00    2.50    --   42.20  78.00 107.23   29
 11  ω     11.00  40.00   1.00    2.50    --   42.20  81.00 -86.00   29
 12  ω     58.00  97.00   1.00    2.50    --   42.20  37.00-150.00   39
 13  ω     16.00  99.00   1.00    2.50    --   42.20  67.00 -27.86   83
 14  ω     17.00  50.00   1.00    2.50    --   42.20  57.00  90.00   33
 15  ω     23.00  53.00   1.00    2.50    --   42.20  37.00-150.00   30
 16  ω     55.00  82.00   1.00    2.50    --   42.20  57.00  90.00   27
 17  ω     11.00  38.00   1.00    2.50    --   42.20  80.00  31.99   27
 18  ω     13.00  42.00   1.00    2.50    --   42.20  76.00 159.39   29
 19  ω     18.00  87.00   1.00    2.50    --   42.20  57.00  30.00   69
 20  ω     13.00  38.00   1.00    2.50    --   42.20  77.00  -3.22   25
 21  ω     17.00 111.00   1.00    2.50    --   42.20  57.00 -90.00   94
 22  ω     85.00 125.00   1.00   10.00    --  111.00  62.00-112.45   40
 23  ω    153.00 178.00   1.00   10.00    --  111.00  67.00 149.05   25
 24  ω     88.00 115.00   1.00   10.00    --  111.00  47.00 149.19   27
 25  ω     85.00 117.00   1.00   10.00    --  111.00  60.00 168.22   32
 26  ω    129.00 177.00   1.00   10.00    --  111.00  57.00 144.79   48
 27  ω     83.00 112.00   1.00   10.00    --  111.00  70.00-168.30   29
 28  ω     83.00 110.00   1.00   10.00    --  111.00  69.00  88.11   27
 29  ω    147.00 178.00   1.00   10.00    --  111.00  69.00  88.11   31
 30  ω     46.00 107.00   1.00   10.00    --  111.00 -97.00  76.22   61
 31  ω     83.00 110.00   1.00   10.00    --  111.00  67.00 149.05   27
 32  ω     86.00 113.00   1.00   10.00    --  111.00  57.00 144.79   27
 33  ω     85.00 112.00   1.00   10.00    --  111.00  61.00  11.02   27
 34  ω     83.00 178.00   1.00   10.00    --  111.00  67.00 -13.95   95
 35  ω     82.00 109.00   1.00   10.00    --  111.00  71.00 177.84   27
 36  ω     86.00 139.00   1.00   10.00    --  111.00  58.00 -18.98   53
 37  ω    142.00 178.00   1.00   10.00    --  111.00  64.00 -77.58   36
 38  ω     84.00 111.00   1.00   10.00    --  111.00  64.00 -77.58   27
 39  ω     85.00 113.00   1.00   10.00    --  111.00  60.00 -66.59   28
 40  ω     87.00 114.00   1.00   10.00    --  111.00  52.00-116.48   27
 41  ω    115.00 178.00   1.00   10.00    --  111.00  61.00 120.00   63
 42  ω     85.00 112.00   1.00   10.00    --  111.00  61.00 120.00   27
 43  ω     89.00 155.00   1.00   10.00    --  111.00  45.00  60.00   66
 44  ω     31.00 107.00   1.00   10.00    --  111.00 -94.00 120.00   76
 45  ω     84.00 126.00   1.00   10.00    --  111.00  64.00 102.58   42
 46  ω     87.00 113.00   1.00   10.00    --  111.00-125.00  60.00   26
 47  ω     85.00 171.00   1.00   10.00    --  111.00  61.00  74.76   86
 48  ω     43.00 135.00   1.00   10.00    --  111.00 -61.00 120.00   92
 49  ω     85.00 168.00   1.00   10.00    --  111.00  61.00  30.00   83
 50  ω     85.00 112.00   1.00   10.00    --  111.00  61.00  60.00   27
 51  ω     86.00 113.00   1.00   10.00    --  111.00  61.00   0.00   27
 52  ω     89.00 116.00   1.00   10.00    --  111.00  45.00-120.00   27
 53  ω    132.00 176.00   1.00   10.00    --  111.00  71.00 -60.90   44
 54  ω     85.00 178.00   1.00   10.00    --  111.00  61.00-180.00   93
 55  ω     85.00 111.00   1.00   10.00    --  111.00  61.00 150.00   26
 56  ω     89.00 154.00   1.00   10.00    --  111.00  45.00 -90.00   65
 57  ω     31.00 107.00   1.00   10.00    --  111.00 -94.00 -60.00   76
 58  ω     85.00 112.00   1.00   10.00    --  111.00  60.00-119.85   27
 59  ω     84.00 178.00   1.00   10.00    --  111.00  65.00-150.79   94
 60  ω     85.00 113.00   1.00   10.00    --  111.00  61.00 -60.00   28
 61  ω     84.00 176.00   1.00   10.00    --  111.00  63.00 -89.12   92
 62  ω     88.00 113.00   1.00   10.00    --  111.00-125.00-120.00   25
 63  ω     85.00 113.00   1.00   10.00    --  111.00  61.00 -30.00   28
 64  ω     42.00 113.00   1.00   10.00    --  111.00-125.00 -60.00   71
 65  ω     84.00 110.00   1.00   10.00    --  111.00  64.00  15.44   26
 66  ω     85.00 112.00   1.00   10.00    --  111.00  61.00  90.00   27
 67  ω     46.00 132.00   1.00   10.00    --  111.00 -61.00 -60.00   86
 68  ω     44.00  71.00   1.00   10.00    --  111.00-125.00-120.00   27
 69  ω    130.00 158.00   1.00   10.00    --  111.00  62.00-112.45   28
 70  ω     89.00 125.00   1.00   10.00    --  111.00  44.00 -20.88   36
 71  ω     82.00 108.00   1.00   10.00    --  111.00  71.00 -60.90   26
;
_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      -0.0985738000
_diffrn_orient_matrix_UB_12      0.0108727000
_diffrn_orient_matrix_UB_13      0.0016414000
_diffrn_orient_matrix_UB_21      -0.0219829000
_diffrn_orient_matrix_UB_22      -0.0800346000
_diffrn_orient_matrix_UB_23      0.0080396000
_diffrn_orient_matrix_UB_31      0.0341688000
_diffrn_orient_matrix_UB_32      0.0321102000
_diffrn_orient_matrix_UB_33      0.0697528000
_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  0.0573
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            124476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.015
_diffrn_reflns_theta_min         2.493
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.759
_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    1.043
_exptl_crystal_description       plate
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         25339
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0538
_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)+(0.0659P)²+5.3929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20284
_reflns_number_total             25339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02118h2.cif
_cod_data_source_block           anti-9
_cod_database_code               7710924
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C98H182Al4Si16
_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   0.939
_shelx_estimated_absorpt_t_min   0.712
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C62 \\sim C62B \\sim C63 \\sim C63B \\sim C64 \\sim C64B: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Sof(C62B)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63B)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C64B)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(1)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C24(H24), C37(H37), C44(H44), C51(H51), C58(H58),
 C65(H65), C72(H72), C79(H79), C86(H86)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20),
 C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C93(H93), C94(H94), C95(H95),
 C96(H96), C97(H97), C98(H98)
4.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C62B(H62D,H62E,H62F), C63(H63A,H63B,H63C), C63B(H63D,H63E,H63F), C64(H64A,H64B,
 H64C), C64B(H64D,H64E,H64F), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C)
;
_olex2_exptl_crystal_mounting_method
;
One SiMe- group
is disordered with ratio 56:44, SIMU restraints were applied
for disordered atoms.
;
_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 1.579
_oxdiff_exptl_absorpt_empirical_full_min 0.729
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 0.19137(5) 0.76742(4) 0.26295(4) 0.03350(16) Uani 1 1 d . . . . .
Si2 Si 0.02124(5) 0.72942(5) 0.31923(4) 0.03695(17) Uani 1 1 d . . . . .
Si3 Si 0.33934(5) 0.73738(4) 0.49695(3) 0.03335(16) Uani 1 1 d . . . . .
Si4 Si 0.18687(5) 0.58604(4) 0.46092(4) 0.03535(17) Uani 1 1 d . . . . .
Si5 Si 0.55879(5) 0.32878(5) -0.06745(4) 0.03841(18) Uani 1 1 d . . . . .
Si6 Si 0.73153(8) 0.44671(5) -0.06635(4) 0.0551(3) Uani 1 1 d . . . . .
Si7 Si 0.82921(5) 0.22874(4) 0.03225(4) 0.03750(17) Uani 1 1 d . . . . .
Si8 Si 0.92272(6) 0.38352(5) 0.13199(4) 0.0450(2) Uani 1 1 d . . . . .
Si9 Si 0.18704(4) 0.06708(4) 0.12979(3) 0.02832(14) Uani 1 1 d . . . . .
Si10 Si 0.31197(5) 0.09627(4) 0.04190(3) 0.02935(14) Uani 1 1 d . . . . .
Si11 Si 0.52733(5) 0.00762(4) 0.23696(4) 0.03304(16) Uani 1 1 d . . . . .
Si12 Si 0.62975(4) 0.13606(4) 0.19043(3) 0.02866(14) Uani 1 1 d . . . . .
Si13 Si 0.69978(5) 0.92635(4) 0.56247(3) 0.03086(15) Uani 1 1 d . . . . .
Si14 Si 0.70032(4) 0.86548(4) 0.42572(3) 0.02542(13) Uani 1 1 d . . . . .
Si15 Si 0.94035(4) 0.77671(4) 0.66334(3) 0.02957(15) Uani 1 1 d . . . . .
Si16 Si 1.01825(5) 0.88575(4) 0.59215(4) 0.03281(16) Uani 1 1 d . . . . .
Al1 Al 0.20689(4) 0.67362(3) 0.36086(3) 0.01999(13) Uani 1 1 d . . . . .
Al2 Al 0.72747(5) 0.37367(4) 0.04631(3) 0.02262(14) Uani 1 1 d . . . . .
Al3 Al 0.40735(4) 0.11373(3) 0.18085(3) 0.02096(14) Uani 1 1 d . . . . .
Al4 Al 0.81659(4) 0.79569(4) 0.53308(3) 0.02152(14) Uani 1 1 d . . . . .
C1 C 0.33585(15) 0.49687(12) 0.27861(11) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.42605(15) 0.49285(12) 0.27449(10) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.51133(15) 0.55246(12) 0.31177(10) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.490485 0.600241 0.327456 0.026 Uiso 1 1 calc R . . . .
C4 C 0.57078(15) 0.56697(12) 0.27027(10) 0.0214(4) Uani 1 1 d . . . . .
C5 C 0.60959(16) 0.63935(13) 0.27133(11) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.596637 0.681795 0.297048 0.030 Uiso 1 1 calc R . . . .
C6 C 0.66768(17) 0.64956(14) 0.23449(12) 0.0287(5) Uani 1 1 d . . . . .
H6 H 0.694326 0.699050 0.234913 0.034 Uiso 1 1 calc R . . . .
C7 C 0.68657(17) 0.58751(14) 0.19725(12) 0.0282(5) Uani 1 1 d . . . . .
H7 H 0.727300 0.594886 0.172892 0.034 Uiso 1 1 calc R . . . .
C8 C 0.64644(16) 0.51378(13) 0.19492(11) 0.0241(5) Uani 1 1 d . . . . .
C9 C 0.58864(15) 0.50387(12) 0.23201(11) 0.0227(4) Uani 1 1 d . . . . .
C10 C 0.53956(15) 0.42745(12) 0.23301(11) 0.0224(4) Uani 1 1 d . . . . .
H10 H 0.539109 0.389507 0.195019 0.027 Uiso 1 1 calc R . . . .
C11 C 0.44065(15) 0.43180(12) 0.23267(10) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.36693(16) 0.37601(12) 0.19462(11) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.377480 0.335542 0.165607 0.031 Uiso 1 1 calc R . . . .
C13 C 0.27749(17) 0.37964(13) 0.19918(12) 0.0287(5) Uani 1 1 d . . . . .
H13 H 0.226879 0.341350 0.173591 0.034 Uiso 1 1 calc R . . . .
C14 C 0.26261(16) 0.43920(13) 0.24111(12) 0.0273(5) Uani 1 1 d . . . . .
H14 H 0.201596 0.440977 0.244490 0.033 Uiso 1 1 calc R . . . .
C15 C 0.47363(14) 0.31943(12) 0.32657(11) 0.0204(4) Uani 1 1 d . . . . .
C16 C 0.52766(14) 0.38910(12) 0.33144(10) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.58945(15) 0.39992(12) 0.29056(10) 0.0209(4) Uani 1 1 d . . . . .
H17 H 0.606262 0.350256 0.274864 0.025 Uiso 1 1 calc R . . . .
C18 C 0.67729(15) 0.45466(12) 0.32821(11) 0.0224(4) Uani 1 1 d . . . . .
C19 C 0.76333(16) 0.44036(14) 0.32328(12) 0.0285(5) Uani 1 1 d . . . . .
H19 H 0.767887 0.394463 0.297215 0.034 Uiso 1 1 calc R . . . .
C20 C 0.84240(17) 0.49324(15) 0.35649(13) 0.0328(6) Uani 1 1 d . . . . .
H20 H 0.901454 0.483787 0.353305 0.039 Uiso 1 1 calc R . . . .
C21 C 0.83516(17) 0.55952(14) 0.39411(12) 0.0304(5) Uani 1 1 d . . . . .
H21 H 0.889875 0.595447 0.416647 0.036 Uiso 1 1 calc R . . . .
C22 C 0.74916(16) 0.57568(12) 0.40021(11) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.66906(15) 0.52175(12) 0.36689(11) 0.0226(4) Uani 1 1 d . . . . .
C24 C 0.57054(15) 0.52872(12) 0.36954(10) 0.0219(4) Uani 1 1 d . . . . .
H24 H 0.574138 0.567988 0.407548 0.026 Uiso 1 1 calc R . . . .
C25 C 0.52137(15) 0.45398(12) 0.37307(10) 0.0198(4) Uani 1 1 d . . . . .
C26 C 0.46625(15) 0.44953(13) 0.41207(11) 0.0223(4) Uani 1 1 d . . . . .
H26 H 0.463814 0.493764 0.441020 0.027 Uiso 1 1 calc R . . . .
C27 C 0.41425(16) 0.38035(14) 0.40904(12) 0.0267(5) Uani 1 1 d . . . . .
H27 H 0.377130 0.376984 0.436260 0.032 Uiso 1 1 calc R . . . .
C28 C 0.41721(15) 0.31640(13) 0.36586(11) 0.0255(5) Uani 1 1 d . . . . .
H28 H 0.380137 0.269555 0.362910 0.031 Uiso 1 1 calc R . . . .
C29 C 0.31480(16) 0.56074(12) 0.32088(11) 0.0236(4) Uani 1 1 d . . . . .
H29 H 0.356781 0.580656 0.360310 0.028 Uiso 1 1 calc R . . . .
C30 C 0.24074(17) 0.59204(13) 0.30715(12) 0.0268(5) Uani 1 1 d . . . . .
H30 H 0.200541 0.572492 0.267103 0.032 Uiso 1 1 calc R . . . .
C31 C 0.67001(16) 0.44920(13) 0.15452(11) 0.0250(5) Uani 1 1 d . . . . .
H31 H 0.677527 0.405858 0.169067 0.030 Uiso 1 1 calc R . . . .
C32 C 0.68136(17) 0.44757(14) 0.09955(12) 0.0298(5) Uani 1 1 d . . . . .
H32 H 0.664510 0.488425 0.083944 0.036 Uiso 1 1 calc R . . . .
C33 C 0.47492(15) 0.25038(12) 0.28073(10) 0.0208(4) Uani 1 1 d . . . . .
H33 H 0.533796 0.240302 0.277699 0.025 Uiso 1 1 calc R . . . .
C34 C 0.40038(16) 0.20083(13) 0.24313(11) 0.0264(5) Uani 1 1 d . . . . .
H34 H 0.341039 0.208522 0.247005 0.032 Uiso 1 1 calc R . . . .
C35 C 0.74518(16) 0.64939(12) 0.43949(11) 0.0254(5) Uani 1 1 d . . . . .
H35 H 0.688151 0.666407 0.431313 0.031 Uiso 1 1 calc R . . . .
C36 C 0.81507(17) 0.69447(13) 0.48575(12) 0.0294(5) Uani 1 1 d . . . . .
H36 H 0.869601 0.674668 0.496430 0.035 Uiso 1 1 calc R . . . .
C37 C 0.14876(16) 0.74886(13) 0.32754(11) 0.0247(5) Uani 1 1 d . . . . .
H37 H 0.172966 0.796877 0.360684 0.030 Uiso 1 1 calc R . . . .
C38 C 0.1733(2) 0.86043(18) 0.24774(16) 0.0481(8) Uani 1 1 d . . . . .
H38A H 0.108023 0.864012 0.242572 0.072 Uiso 1 1 calc GR . . . .
H38B H 0.190439 0.864253 0.210513 0.072 Uiso 1 1 calc GR . . . .
H38C H 0.211899 0.901577 0.282177 0.072 Uiso 1 1 calc GR . . . .
C39 C 0.3184(2) 0.76929(19) 0.27952(17) 0.0496(8) Uani 1 1 d . . . . .
H39A H 0.350867 0.809766 0.316280 0.074 Uiso 1 1 calc GR . . . .
H39B H 0.340172 0.778324 0.244984 0.074 Uiso 1 1 calc GR . . . .
H39C H 0.331033 0.720758 0.285980 0.074 Uiso 1 1 calc GR . . . .
C40 C 0.1304(3) 0.6933(2) 0.19060(15) 0.0525(8) Uani 1 1 d . . . . .
H40A H 0.134160 0.643236 0.197204 0.079 Uiso 1 1 calc GR . . . .
H40B H 0.159862 0.699989 0.158568 0.079 Uiso 1 1 calc GR . . . .
H40C H 0.065359 0.697692 0.178126 0.079 Uiso 1 1 calc GR . . . .
C41 C -0.0401(3) 0.7971(3) 0.2875(2) 0.0713(13) Uani 1 1 d . . . . .
H41A H -0.010167 0.848608 0.311630 0.107 Uiso 1 1 calc GR . . . .
H41B H -0.104643 0.787644 0.288878 0.107 Uiso 1 1 calc GR . . . .
H41C H -0.038146 0.791181 0.245177 0.107 Uiso 1 1 calc GR . . . .
C42 C -0.0337(2) 0.6314(2) 0.27077(19) 0.0649(10) Uani 1 1 d . . . . .
H42A H 0.002845 0.595567 0.284576 0.097 Uiso 1 1 calc GR . . . .
H42B H -0.035835 0.628779 0.228141 0.097 Uiso 1 1 calc GR . . . .
H42C H -0.096689 0.618788 0.274263 0.097 Uiso 1 1 calc GR . . . .
C43 C 0.0011(2) 0.73553(19) 0.39637(15) 0.0441(7) Uani 1 1 d . . . . .
H43A H 0.031294 0.785371 0.423778 0.066 Uiso 1 1 calc GR . . . .
H43B H 0.027129 0.696494 0.413103 0.066 Uiso 1 1 calc GR . . . .
H43C H -0.065486 0.727906 0.392426 0.066 Uiso 1 1 calc GR . . . .
C44 C 0.22795(16) 0.67884(13) 0.44716(11) 0.0252(5) Uani 1 1 d . . . . .
H44 H 0.182085 0.709361 0.458893 0.030 Uiso 1 1 calc R . . . .
C45 C 0.44137(18) 0.70504(17) 0.47462(14) 0.0404(6) Uani 1 1 d . . . . .
H45A H 0.498430 0.738656 0.501528 0.061 Uiso 1 1 calc GR . . . .
H45B H 0.436878 0.706051 0.432346 0.061 Uiso 1 1 calc GR . . . .
H45C H 0.442243 0.653484 0.478288 0.061 Uiso 1 1 calc GR . . . .
C46 C 0.3408(2) 0.83671(17) 0.49090(17) 0.0518(8) Uani 1 1 d . . . . .
H46A H 0.352256 0.840625 0.452077 0.078 Uiso 1 1 calc GR . . . .
H46B H 0.390060 0.871093 0.524674 0.078 Uiso 1 1 calc GR . . . .
H46C H 0.281009 0.850326 0.492795 0.078 Uiso 1 1 calc GR . . . .
C47 C 0.3512(3) 0.7391(2) 0.57891(14) 0.0525(9) Uani 1 1 d . . . . .
H47A H 0.299412 0.758216 0.591435 0.079 Uiso 1 1 calc GR . . . .
H47B H 0.409618 0.772024 0.604395 0.079 Uiso 1 1 calc GR . . . .
H47C H 0.350732 0.687855 0.583721 0.079 Uiso 1 1 calc GR . . . .
C48 C 0.2809(2) 0.53231(16) 0.47901(15) 0.0396(6) Uani 1 1 d . . . . .
H48A H 0.254991 0.484426 0.485397 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.328114 0.562027 0.516102 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.308954 0.522206 0.445035 0.059 Uiso 1 1 calc GR . . . .
C49 C 0.0978(2) 0.52423(18) 0.39160(19) 0.0549(9) Uani 1 1 d . . . . .
H49A H 0.128220 0.503539 0.360711 0.082 Uiso 1 1 calc GR . . . .
H49B H 0.054027 0.553973 0.375191 0.082 Uiso 1 1 calc GR . . . .
H49C H 0.064355 0.482808 0.402586 0.082 Uiso 1 1 calc GR . . . .
C50 C 0.1269(3) 0.6020(2) 0.5231(2) 0.0671(12) Uani 1 1 d . . . . .
H50A H 0.098891 0.553268 0.526979 0.101 Uiso 1 1 calc GR . . . .
H50B H 0.078622 0.631115 0.513065 0.101 Uiso 1 1 calc GR . . . .
H50C H 0.172036 0.630009 0.561734 0.101 Uiso 1 1 calc GR . . . .
C51 C 0.68662(17) 0.36482(14) -0.04060(11) 0.0286(5) Uani 1 1 d . . . . .
H51 H 0.713813 0.322519 -0.059863 0.034 Uiso 1 1 calc R . . . .
C52 C 0.4918(3) 0.4061(2) -0.06425(19) 0.0725(13) Uani 1 1 d . . . . .
H52A H 0.507636 0.437698 -0.022267 0.109 Uiso 1 1 calc GR . . . .
H52B H 0.425471 0.384475 -0.077897 0.109 Uiso 1 1 calc GR . . . .
H52C H 0.507079 0.436866 -0.090892 0.109 Uiso 1 1 calc GR . . . .
C53 C 0.5206(3) 0.2722(2) -0.0170(2) 0.0685(11) Uani 1 1 d . . . . .
H53A H 0.531159 0.305257 0.023969 0.103 Uiso 1 1 calc GR . . . .
H53B H 0.556294 0.231924 -0.014881 0.103 Uiso 1 1 calc GR . . . .
H53C H 0.454635 0.249993 -0.033954 0.103 Uiso 1 1 calc GR . . . .
C54 C 0.5257(2) 0.2654(2) -0.14642(17) 0.0561(9) Uani 1 1 d . . . . .
H54A H 0.459073 0.244793 -0.158947 0.084 Uiso 1 1 calc GR . . . .
H54B H 0.559883 0.223925 -0.147343 0.084 Uiso 1 1 calc GR . . . .
H54C H 0.540679 0.294121 -0.174435 0.084 Uiso 1 1 calc GR . . . .
C55 C 0.6775(4) 0.4341(2) -0.14942(18) 0.0873(17) Uani 1 1 d . . . . .
H55A H 0.610345 0.429800 -0.156930 0.131 Uiso 1 1 calc GR . . . .
H55B H 0.691003 0.388225 -0.173130 0.131 Uiso 1 1 calc GR . . . .
H55C H 0.702820 0.477796 -0.161712 0.131 Uiso 1 1 calc GR . . . .
C56 C 0.7107(4) 0.5382(2) -0.0231(2) 0.0925(19) Uani 1 1 d . . . . .
H56A H 0.744952 0.548944 0.019976 0.139 Uiso 1 1 calc GR . . . .
H56B H 0.644451 0.534417 -0.026605 0.139 Uiso 1 1 calc GR . . . .
H56C H 0.731965 0.578927 -0.039934 0.139 Uiso 1 1 calc GR . . . .
C57 C 0.8599(4) 0.4563(3) -0.0541(2) 0.106(2) Uani 1 1 d . . . . .
H57A H 0.890491 0.468087 -0.010404 0.159 Uiso 1 1 calc GR . . . .
H57B H 0.882572 0.497092 -0.070552 0.159 Uiso 1 1 calc GR . . . .
H57C H 0.873745 0.408882 -0.075083 0.159 Uiso 1 1 calc GR . . . .
C58 C 0.81363(15) 0.31635(13) 0.08252(11) 0.0254(5) Uani 1 1 d . . . . .
H58 H 0.784552 0.298135 0.112191 0.030 Uiso 1 1 calc R . . . .
C59 C 0.8990(2) 0.17352(19) 0.07629(19) 0.0556(9) Uani 1 1 d . . . . .
H59A H 0.905216 0.127691 0.048267 0.083 Uiso 1 1 calc GR . . . .
H59B H 0.867898 0.159635 0.105679 0.083 Uiso 1 1 calc GR . . . .
H59C H 0.960462 0.204164 0.098091 0.083 Uiso 1 1 calc GR . . . .
C60 C 0.8865(3) 0.2486(3) -0.02620(19) 0.0889(18) Uani 1 1 d . . . . .
H60A H 0.953474 0.263606 -0.007929 0.133 Uiso 1 1 calc GR . . . .
H60B H 0.862908 0.289519 -0.041382 0.133 Uiso 1 1 calc GR . . . .
H60C H 0.873150 0.203135 -0.060083 0.133 Uiso 1 1 calc GR . . . .
C61 C 0.7146(3) 0.1645(2) -0.0085(3) 0.096(2) Uani 1 1 d . . . . .
H61A H 0.675459 0.165167 0.019461 0.145 Uiso 1 1 calc GR . . . .
H61B H 0.724155 0.113059 -0.022971 0.145 Uiso 1 1 calc GR . . . .
H61C H 0.684141 0.181877 -0.043398 0.145 Uiso 1 1 calc GR . . . .
C62 C 0.9178(8) 0.4865(6) 0.1311(6) 0.056(2) Uani 0.556(7) 1 d . U P A 1
H62A H 0.980643 0.516862 0.145969 0.083 Uiso 0.556(7) 1 calc GR . P A 1
H62B H 0.880253 0.506611 0.157466 0.083 Uiso 0.556(7) 1 calc GR . P A 1
H62C H 0.890087 0.488599 0.089326 0.083 Uiso 0.556(7) 1 calc GR . P A 1
C62B C 0.9331(11) 0.4702(8) 0.1138(8) 0.065(3) Uani 0.444(7) 1 d . U P A 2
H62D H 0.982490 0.507082 0.145714 0.097 Uiso 0.444(7) 1 calc GR . P A 2
H62E H 0.874463 0.488114 0.110918 0.097 Uiso 0.444(7) 1 calc GR . P A 2
H62F H 0.947987 0.464044 0.074678 0.097 Uiso 0.444(7) 1 calc GR . P A 2
C63 C 0.9560(5) 0.3755(6) 0.2094(3) 0.073(2) Uani 0.556(7) 1 d . U P A 1
H63A H 0.960762 0.323186 0.208980 0.110 Uiso 0.556(7) 1 calc GR . P A 1
H63B H 0.909255 0.390420 0.230000 0.110 Uiso 0.556(7) 1 calc GR . P A 1
H63C H 1.016001 0.408635 0.231259 0.110 Uiso 0.556(7) 1 calc GR . P A 1
C63B C 0.8979(6) 0.4028(6) 0.2150(3) 0.057(2) Uani 0.444(7) 1 d . U P A 2
H63D H 0.884669 0.354701 0.225103 0.086 Uiso 0.444(7) 1 calc GR . P A 2
H63E H 0.844554 0.427741 0.214290 0.086 Uiso 0.444(7) 1 calc GR . P A 2
H63F H 0.952388 0.435262 0.245825 0.086 Uiso 0.444(7) 1 calc GR . P A 2
C64 C 1.0282(3) 0.3686(3) 0.0973(3) 0.0457(15) Uani 0.556(7) 1 d . U P A 1
H64A H 1.083651 0.405124 0.123228 0.069 Uiso 0.556(7) 1 calc GR . P A 1
H64B H 1.013932 0.376089 0.056194 0.069 Uiso 0.556(7) 1 calc GR . P A 1
H64C H 1.039277 0.317304 0.095264 0.069 Uiso 0.556(7) 1 calc GR . P A 1
C64B C 1.0270(5) 0.3469(6) 0.1446(5) 0.077(3) Uani 0.444(7) 1 d . U P A 2
H64D H 1.023012 0.310717 0.169078 0.116 Uiso 0.444(7) 1 calc GR . P A 2
H64E H 1.079664 0.388413 0.166336 0.116 Uiso 0.444(7) 1 calc GR . P A 2
H64F H 1.035633 0.321608 0.105331 0.116 Uiso 0.444(7) 1 calc GR . P A 2
C65 C 0.30005(15) 0.06507(12) 0.11097(11) 0.0249(5) Uani 1 1 d . . . . .
H65 H 0.304374 0.010506 0.100973 0.030 Uiso 1 1 calc R . . . .
C66 C 0.1522(2) 0.16066(17) 0.13175(16) 0.0432(7) Uani 1 1 d . . . . .
H66A H 0.203294 0.200965 0.158436 0.065 Uiso 1 1 calc GR . . . .
H66B H 0.097692 0.162501 0.147376 0.065 Uiso 1 1 calc GR . . . .
H66C H 0.137417 0.167534 0.090469 0.065 Uiso 1 1 calc GR . . . .
C67 C 0.19402(19) 0.05042(16) 0.20648(14) 0.0368(6) Uani 1 1 d . . . . .
H67A H 0.243895 0.088142 0.237291 0.055 Uiso 1 1 calc GR . . . .
H67B H 0.206735 -0.000176 0.206095 0.055 Uiso 1 1 calc GR . . . .
H67C H 0.135106 0.054548 0.216249 0.055 Uiso 1 1 calc GR . . . .
C68 C 0.0922(2) -0.0095(2) 0.07480(17) 0.0528(8) Uani 1 1 d . . . . .
H68A H 0.081372 -0.001184 0.034005 0.079 Uiso 1 1 calc GR . . . .
H68B H 0.035319 -0.008719 0.087869 0.079 Uiso 1 1 calc GR . . . .
H68C H 0.110260 -0.058535 0.073780 0.079 Uiso 1 1 calc GR . . . .
C69 C 0.3354(2) 0.20220(15) 0.05995(15) 0.0422(7) Uani 1 1 d . . . . .
H69A H 0.285635 0.221473 0.075107 0.063 Uiso 1 1 calc GR . . . .
H69B H 0.338226 0.217778 0.022961 0.063 Uiso 1 1 calc GR . . . .
H69C H 0.394558 0.222552 0.091174 0.063 Uiso 1 1 calc GR . . . .
C70 C 0.4123(2) 0.06241(17) 0.01780(13) 0.0395(6) Uani 1 1 d . . . . .
H70A H 0.469460 0.085228 0.050370 0.059 Uiso 1 1 calc GR . . . .
H70B H 0.416960 0.076927 -0.019308 0.059 Uiso 1 1 calc GR . . . .
H70C H 0.402845 0.007353 0.009750 0.059 Uiso 1 1 calc GR . . . .
C71 C 0.2082(2) 0.0595(2) -0.02469(14) 0.0482(7) Uani 1 1 d . . . . .
H71A H 0.155020 0.078835 -0.014503 0.072 Uiso 1 1 calc GR . . . .
H71B H 0.194871 0.004256 -0.035059 0.072 Uiso 1 1 calc GR . . . .
H71C H 0.219978 0.076078 -0.059609 0.072 Uiso 1 1 calc GR . . . .
C72 C 0.52024(15) 0.07232(13) 0.18607(11) 0.0257(5) Uani 1 1 d . . . . .
H72 H 0.506705 0.036415 0.144819 0.031 Uiso 1 1 calc R . . . .
C73 C 0.4139(2) -0.05985(19) 0.2132(2) 0.0582(10) Uani 1 1 d . . . . .
H73A H 0.365247 -0.032194 0.221021 0.087 Uiso 1 1 calc GR . . . .
H73B H 0.418167 -0.097711 0.236446 0.087 Uiso 1 1 calc GR . . . .
H73C H 0.399080 -0.084959 0.169545 0.087 Uiso 1 1 calc GR . . . .
C74 C 0.6198(2) -0.04922(18) 0.23132(16) 0.0468(7) Uani 1 1 d . . . . .
H74A H 0.680699 -0.015808 0.248183 0.070 Uiso 1 1 calc GR . . . .
H74B H 0.612175 -0.074645 0.188455 0.070 Uiso 1 1 calc GR . . . .
H74C H 0.615134 -0.086992 0.254362 0.070 Uiso 1 1 calc GR . . . .
C75 C 0.5475(2) 0.05839(19) 0.31891(15) 0.0476(8) Uani 1 1 d . . . . .
H75A H 0.611267 0.086817 0.335123 0.071 Uiso 1 1 calc GR . . . .
H75B H 0.537410 0.021716 0.342190 0.071 Uiso 1 1 calc GR . . . .
H75C H 0.504445 0.093248 0.322381 0.071 Uiso 1 1 calc GR . . . .
C76 C 0.6054(2) 0.21750(16) 0.15732(14) 0.0402(6) Uani 1 1 d . . . . .
H76A H 0.663598 0.252386 0.164213 0.060 Uiso 1 1 calc GR . . . .
H76B H 0.564078 0.244018 0.177090 0.060 Uiso 1 1 calc GR . . . .
H76C H 0.575755 0.198468 0.113426 0.060 Uiso 1 1 calc GR . . . .
C77 C 0.70664(18) 0.17715(18) 0.26965(13) 0.0404(7) Uani 1 1 d . . . . .
H77A H 0.727727 0.136537 0.286496 0.061 Uiso 1 1 calc GR . . . .
H77B H 0.672209 0.204200 0.295191 0.061 Uiso 1 1 calc GR . . . .
H77C H 0.760295 0.212237 0.268786 0.061 Uiso 1 1 calc GR . . . .
C78 C 0.6981(2) 0.0820(2) 0.14508(15) 0.0477(8) Uani 1 1 d . . . . .
H78A H 0.714132 0.040160 0.162060 0.072 Uiso 1 1 calc GR . . . .
H78B H 0.754848 0.115558 0.146891 0.072 Uiso 1 1 calc GR . . . .
H78C H 0.661000 0.062017 0.102573 0.072 Uiso 1 1 calc GR . . . .
C79 C 0.71759(15) 0.84756(13) 0.50358(11) 0.0248(5) Uani 1 1 d . . . . .
H79 H 0.661311 0.808524 0.496770 0.030 Uiso 1 1 calc R . . . .
C80 C 0.8007(2) 1.00796(16) 0.59018(15) 0.0432(7) Uani 1 1 d . . . . .
H80A H 0.854053 0.993627 0.614769 0.065 Uiso 1 1 calc GR . . . .
H80B H 0.784141 1.051363 0.615075 0.065 Uiso 1 1 calc GR . . . .
H80C H 0.816526 1.021383 0.555124 0.065 Uiso 1 1 calc GR . . . .
C81 C 0.6815(2) 0.89116(19) 0.62841(15) 0.0460(7) Uani 1 1 d . . . . .
H81A H 0.623960 0.853529 0.615140 0.069 Uiso 1 1 calc GR . . . .
H81B H 0.677334 0.933416 0.660788 0.069 Uiso 1 1 calc GR . . . .
H81C H 0.733589 0.868060 0.643891 0.069 Uiso 1 1 calc GR . . . .
C82 C 0.5927(2) 0.96334(19) 0.53559(16) 0.0464(7) Uani 1 1 d . . . . .
H82A H 0.539225 0.921558 0.519824 0.070 Uiso 1 1 calc GR . . . .
H82B H 0.599290 0.987402 0.503164 0.070 Uiso 1 1 calc GR . . . .
H82C H 0.583443 1.000436 0.569696 0.070 Uiso 1 1 calc GR . . . .
C83 C 0.57391(18) 0.83551(19) 0.38409(14) 0.0415(7) Uani 1 1 d . . . . .
H83A H 0.553317 0.782277 0.381638 0.062 Uiso 1 1 calc GR . . . .
H83B H 0.564136 0.842242 0.342851 0.062 Uiso 1 1 calc GR . . . .
H83C H 0.538331 0.866377 0.406073 0.062 Uiso 1 1 calc GR . . . .
C84 C 0.73664(19) 0.96708(15) 0.42856(14) 0.0364(6) Uani 1 1 d . . . . .
H84A H 0.702530 0.997908 0.451883 0.055 Uiso 1 1 calc GR . . . .
H84B H 0.723198 0.973066 0.387008 0.055 Uiso 1 1 calc GR . . . .
H84C H 0.803186 0.983394 0.448276 0.055 Uiso 1 1 calc GR . . . .
C85 C 0.76532(18) 0.81364(15) 0.37659(12) 0.0332(5) Uani 1 1 d . . . . .
H85A H 0.831889 0.832977 0.394280 0.050 Uiso 1 1 calc GR . . . .
H85B H 0.746553 0.821070 0.335611 0.050 Uiso 1 1 calc GR . . . .
H85C H 0.751579 0.759709 0.374115 0.050 Uiso 1 1 calc GR . . . .
C86 C 0.91562(16) 0.83647(13) 0.60943(12) 0.0276(5) Uani 1 1 d . . . . .
H86 H 0.892285 0.878669 0.632494 0.033 Uiso 1 1 calc R . . . .
C87 C 0.8333(2) 0.74340(19) 0.68405(17) 0.0486(8) Uani 1 1 d . . . . .
H87A H 0.809569 0.787029 0.702404 0.073 Uiso 1 1 calc GR . . . .
H87B H 0.847899 0.713330 0.713313 0.073 Uiso 1 1 calc GR . . . .
H87C H 0.786421 0.712371 0.647306 0.073 Uiso 1 1 calc GR . . . .
C88 C 1.0272(2) 0.8327(2) 0.73630(14) 0.0490(8) Uani 1 1 d . . . . .
H88A H 1.086242 0.848430 0.728013 0.074 Uiso 1 1 calc GR . . . .
H88B H 1.036203 0.801584 0.765159 0.074 Uiso 1 1 calc GR . . . .
H88C H 1.004628 0.877494 0.753833 0.074 Uiso 1 1 calc GR . . . .
C89 C 0.9843(3) 0.69129(19) 0.63250(16) 0.0531(9) Uani 1 1 d . . . . .
H89A H 0.937970 0.659526 0.595749 0.080 Uiso 1 1 calc GR . . . .
H89B H 0.996191 0.662842 0.663196 0.080 Uiso 1 1 calc GR . . . .
H89C H 1.041817 0.706473 0.622283 0.080 Uiso 1 1 calc GR . . . .
C90 C 0.9776(2) 0.90857(19) 0.51738(16) 0.0458(7) Uani 1 1 d . . . . .
H90A H 0.933428 0.942508 0.520523 0.069 Uiso 1 1 calc GR . . . .
H90B H 0.947415 0.861928 0.485515 0.069 Uiso 1 1 calc GR . . . .
H90C H 1.030697 0.933201 0.507006 0.069 Uiso 1 1 calc GR . . . .
C91 C 1.0743(2) 0.97484(19) 0.65301(18) 0.0601(10) Uani 1 1 d . . . . .
H91A H 1.101812 0.962620 0.691117 0.090 Uiso 1 1 calc GR . . . .
H91B H 1.027839 1.005740 0.659151 0.090 Uiso 1 1 calc GR . . . .
H91C H 1.122822 1.002894 0.640683 0.090 Uiso 1 1 calc GR . . . .
C92 C 1.10723(19) 0.82693(19) 0.58121(15) 0.0445(7) Uani 1 1 d . . . . .
H92A H 1.078210 0.780224 0.549146 0.067 Uiso 1 1 calc GR . . . .
H92B H 1.133989 0.814633 0.619411 0.067 Uiso 1 1 calc GR . . . .
H92C H 1.156183 0.855060 0.569333 0.067 Uiso 1 1 calc GR . . . .
C93 C 0.8253(3) 0.8732(3) 0.17361(19) 0.0682(12) Uani 1 1 d . . . . .
H93 H 0.810382 0.912402 0.201414 0.082 Uiso 1 1 calc R . . . .
C94 C 0.7641(3) 0.8066(3) 0.1468(2) 0.0776(14) Uani 1 1 d . . . . .
H94 H 0.706333 0.799412 0.156151 0.093 Uiso 1 1 calc R . . . .
C95 C 0.7848(4) 0.7506(3) 0.1070(3) 0.0939(16) Uani 1 1 d . . . . .
H95 H 0.741522 0.704531 0.088246 0.113 Uiso 1 1 calc R . . . .
C96 C 0.8690(4) 0.7603(3) 0.0937(2) 0.0917(16) Uani 1 1 d . . . . .
H96 H 0.884139 0.720910 0.066252 0.110 Uiso 1 1 calc R . . . .
C97 C 0.9301(3) 0.8269(3) 0.1203(2) 0.0720(12) Uani 1 1 d . . . . .
H97 H 0.987878 0.834095 0.110975 0.086 Uiso 1 1 calc R . . . .
C98 C 0.9089(3) 0.8832(3) 0.16007(19) 0.0638(10) Uani 1 1 d . . . . .
H98 H 0.951909 0.929478 0.178531 0.077 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 0.0510
0 0 -1 0.0510
0 -1 0 0.0700
0 1 0 0.0670
1 0 0 0.0148
-1 0 0 0.0148
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
C37 Si1 C38 113.49(13) . . ?
C37 Si1 C39 110.00(13) . . ?
C37 Si1 C40 110.89(14) . . ?
C39 Si1 C38 106.53(15) . . ?
C39 Si1 C40 109.25(17) . . ?
C40 Si1 C38 106.49(16) . . ?
C37 Si2 C42 111.09(14) . . ?
C37 Si2 C43 109.32(13) . . ?
C41 Si2 C37 113.48(15) . . ?
C41 Si2 C42 109.0(2) . . ?
C41 Si2 C43 106.78(16) . . ?
C42 Si2 C43 106.86(18) . . ?
C44 Si3 C45 112.63(12) . . ?
C44 Si3 C46 107.94(13) . . ?
C44 Si3 C47 111.22(15) . . ?
C45 Si3 C46 108.46(16) . . ?
C45 Si3 C47 109.08(14) . . ?
C46 Si3 C47 107.33(17) . . ?
C44 Si4 C50 109.36(14) . . ?
C48 Si4 C44 113.45(12) . . ?
C48 Si4 C49 106.79(15) . . ?
C48 Si4 C50 110.80(15) . . ?
C49 Si4 C44 110.29(13) . . ?
C49 Si4 C50 105.9(2) . . ?
C51 Si5 C53 110.71(16) . . ?
C52 Si5 C51 112.51(17) . . ?
C52 Si5 C53 105.4(2) . . ?
C52 Si5 C54 110.11(17) . . ?
C54 Si5 C51 110.50(14) . . ?
C54 Si5 C53 107.38(19) . . ?
C51 Si6 C55 111.34(17) . . ?
C51 Si6 C56 112.55(16) . . ?
C51 Si6 C57 109.7(2) . . ?
C55 Si6 C56 108.1(2) . . ?
C55 Si6 C57 107.8(2) . . ?
C56 Si6 C57 107.0(3) . . ?
C58 Si7 C59 111.95(15) . . ?
C58 Si7 C60 112.14(19) . . ?
C58 Si7 C61 110.61(16) . . ?
C59 Si7 C61 105.87(18) . . ?
C60 Si7 C59 108.08(17) . . ?
C60 Si7 C61 107.9(3) . . ?
C58 Si8 C62 112.2(4) . . ?
C58 Si8 C63B 101.6(3) . . ?
C58 Si8 C64 111.1(2) . . ?
C62 Si8 C64 100.4(3) . . ?
C62B Si8 C58 111.8(6) . . ?
C62B Si8 C63B 106.6(5) . . ?
C62B Si8 C64B 114.7(6) . . ?
C63 Si8 C58 114.1(2) . . ?
C63 Si8 C62 110.7(5) . . ?
C63 Si8 C64 107.5(3) . . ?
C64B Si8 C58 117.4(3) . . ?
C64B Si8 C63B 102.6(5) . . ?
C65 Si9 C66 111.43(12) . . ?
C65 Si9 C67 111.05(12) . . ?
C65 Si9 C68 112.04(13) . . ?
C66 Si9 C68 109.38(15) . . ?
C67 Si9 C66 107.09(14) . . ?
C67 Si9 C68 105.57(15) . . ?
C65 Si10 C69 110.24(12) . . ?
C65 Si10 C70 109.45(12) . . ?
C70 Si10 C69 107.94(14) . . ?
C71 Si10 C65 113.68(13) . . ?
C71 Si10 C69 108.08(15) . . ?
C71 Si10 C70 107.26(15) . . ?
C72 Si11 C73 108.02(14) . . ?
C72 Si11 C74 112.70(13) . . ?
C72 Si11 C75 112.81(13) . . ?
C74 Si11 C73 107.66(16) . . ?
C75 Si11 C73 107.31(18) . . ?
C75 Si11 C74 108.08(15) . . ?
C72 Si12 C76 111.68(12) . . ?
C77 Si12 C72 113.89(13) . . ?
C77 Si12 C76 107.02(14) . . ?
C77 Si12 C78 107.23(14) . . ?
C78 Si12 C72 109.54(13) . . ?
C78 Si12 C76 107.17(15) . . ?
C79 Si13 C80 112.08(12) . . ?
C79 Si13 C81 109.47(13) . . ?
C79 Si13 C82 113.34(14) . . ?
C81 Si13 C80 109.39(16) . . ?
C81 Si13 C82 104.31(14) . . ?
C82 Si13 C80 107.91(15) . . ?
C83 Si14 C79 108.42(12) . . ?
C84 Si14 C79 113.39(12) . . ?
C84 Si14 C83 107.89(14) . . ?
C85 Si14 C79 114.88(11) . . ?
C85 Si14 C83 107.30(13) . . ?
C85 Si14 C84 104.60(13) . . ?
C86 Si15 C87 110.48(13) . . ?
C86 Si15 C88 110.52(14) . . ?
C87 Si15 C88 106.59(16) . . ?
C89 Si15 C86 113.85(13) . . ?
C89 Si15 C87 106.89(17) . . ?
C89 Si15 C88 108.19(16) . . ?
C86 Si16 C90 108.28(13) . . ?
C91 Si16 C86 110.75(14) . . ?
C91 Si16 C90 109.40(18) . . ?
C92 Si16 C86 114.27(13) . . ?
C92 Si16 C90 104.75(15) . . ?
C92 Si16 C91 109.15(16) . . ?
C30 Al1 C37 119.74(11) . . ?
C30 Al1 C44 120.15(10) . . ?
C44 Al1 C37 120.09(10) . . ?
C51 Al2 C32 116.84(11) . . ?
C51 Al2 C58 124.07(11) . . ?
C58 Al2 C32 119.05(11) . . ?
C34 Al3 C65 120.46(10) . . ?
C34 Al3 C72 121.43(10) . . ?
C72 Al3 C65 118.11(10) . . ?
C36 Al4 C79 118.37(11) . . ?
C36 Al4 C86 116.81(10) . . ?
C79 Al4 C86 124.77(10) . . ?
C2 C1 C29 122.4(2) . . ?
C14 C1 C2 119.1(2) . . ?
C14 C1 C29 118.5(2) . . ?
C1 C2 C3 124.30(19) . . ?
C11 C2 C1 119.3(2) . . ?
C11 C2 C3 116.33(19) . . ?
C2 C3 H3 108.2 . . ?
C2 C3 C24 112.75(17) . . ?
C4 C3 C2 108.67(18) . . ?
C4 C3 H3 108.2 . . ?
C4 C3 C24 110.57(17) . . ?
C24 C3 H3 108.2 . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 C9 120.7(2) . . ?
C9 C4 C3 117.35(19) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C31 118.7(2) . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 C31 122.5(2) . . ?
C4 C9 C10 116.0(2) . . ?
C8 C9 C4 119.9(2) . . ?
C8 C9 C10 124.1(2) . . ?
C9 C10 H10 108.3 . . ?
C9 C10 C17 112.76(18) . . ?
C11 C10 C9 108.72(18) . . ?
C11 C10 H10 108.3 . . ?
C11 C10 C17 110.33(18) . . ?
C17 C10 H10 108.3 . . ?
C2 C11 C10 117.2(2) . . ?
C12 C11 C2 120.9(2) . . ?
C12 C11 C10 121.9(2) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C1 C14 H14 119.4 . . ?
C13 C14 C1 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C33 121.3(2) . . ?
C28 C15 C16 118.5(2) . . ?
C28 C15 C33 120.2(2) . . ?
C15 C16 C17 123.42(19) . . ?
C25 C16 C15 119.9(2) . . ?
C25 C16 C17 116.54(19) . . ?
C10 C17 H17 108.0 . . ?
C16 C17 C10 112.69(17) . . ?
C16 C17 H17 108.0 . . ?
C18 C17 C10 111.33(17) . . ?
C18 C17 C16 108.70(18) . . ?
C18 C17 H17 108.0 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 C23 121.1(2) . . ?
C23 C18 C17 117.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 121.9(2) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C35 119.6(2) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C35 122.1(2) . . ?
C18 C23 C22 119.2(2) . . ?
C18 C23 C24 115.42(19) . . ?
C22 C23 C24 125.3(2) . . ?
C3 C24 H24 108.4 . . ?
C23 C24 C3 113.41(18) . . ?
C23 C24 H24 108.4 . . ?
C25 C24 C3 109.50(17) . . ?
C25 C24 C23 108.61(17) . . ?
C25 C24 H24 108.4 . . ?
C16 C25 C24 117.1(2) . . ?
C26 C25 C16 120.6(2) . . ?
C26 C25 C24 122.17(19) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H27 120.3 . . ?
C15 C28 H28 119.3 . . ?
C27 C28 C15 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C1 C29 H29 117.9 . . ?
C30 C29 C1 124.3(2) . . ?
C30 C29 H29 117.9 . . ?
Al1 C30 H30 116.7 . . ?
C29 C30 Al1 126.5(2) . . ?
C29 C30 H30 116.7 . . ?
C8 C31 H31 117.5 . . ?
C32 C31 C8 125.0(2) . . ?
C32 C31 H31 117.5 . . ?
Al2 C32 H32 115.2 . . ?
C31 C32 Al2 129.56(19) . . ?
C31 C32 H32 115.2 . . ?
C15 C33 H33 117.1 . . ?
C34 C33 C15 125.8(2) . . ?
C34 C33 H33 117.1 . . ?
Al3 C34 H34 118.3 . . ?
C33 C34 Al3 123.42(18) . . ?
C33 C34 H34 118.3 . . ?
C22 C35 H35 117.0 . . ?
C36 C35 C22 126.0(2) . . ?
C36 C35 H35 117.0 . . ?
Al4 C36 H36 116.4 . . ?
C35 C36 Al4 127.18(19) . . ?
C35 C36 H36 116.4 . . ?
Si1 C37 Si2 119.68(13) . . ?
Si1 C37 Al1 111.87(11) . . ?
Si1 C37 H37 104.5 . . ?
Si2 C37 Al1 110.18(12) . . ?
Si2 C37 H37 104.5 . . ?
Al1 C37 H37 104.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 Si4 118.69(13) . . ?
Si3 C44 Al1 115.09(12) . . ?
Si3 C44 H44 102.4 . . ?
Si4 C44 Al1 112.68(13) . . ?
Si4 C44 H44 102.4 . . ?
Al1 C44 H44 102.4 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si4 C50 H50A 109.5 . . ?
Si4 C50 H50B 109.5 . . ?
Si4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si5 C51 Al2 108.40(13) . . ?
Si5 C51 H51 104.7 . . ?
Si6 C51 Si5 116.67(13) . . ?
Si6 C51 Al2 116.23(14) . . ?
Si6 C51 H51 104.7 . . ?
Al2 C51 H51 104.7 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si7 C58 Si8 116.15(12) . . ?
Si7 C58 Al2 117.78(13) . . ?
Si7 C58 H58 104.1 . . ?
Si8 C58 Al2 108.91(12) . . ?
Si8 C58 H58 104.1 . . ?
Al2 C58 H58 104.1 . . ?
Si7 C59 H59A 109.5 . . ?
Si7 C59 H59B 109.5 . . ?
Si7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si7 C60 H60A 109.5 . . ?
Si7 C60 H60B 109.5 . . ?
Si7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si7 C61 H61A 109.5 . . ?
Si7 C61 H61B 109.5 . . ?
Si7 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si8 C62 H62A 109.5 . . ?
Si8 C62 H62B 109.5 . . ?
Si8 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si8 C62B H62D 109.5 . . ?
Si8 C62B H62E 109.5 . . ?
Si8 C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
Si8 C63 H63A 109.5 . . ?
Si8 C63 H63B 109.5 . . ?
Si8 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si8 C63B H63D 109.5 . . ?
Si8 C63B H63E 109.5 . . ?
Si8 C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
Si8 C64 H64A 109.5 . . ?
Si8 C64 H64B 109.5 . . ?
Si8 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si8 C64B H64D 109.5 . . ?
Si8 C64B H64E 109.5 . . ?
Si8 C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
Si9 C65 Si10 116.91(12) . . ?
Si9 C65 Al3 113.34(13) . . ?
Si9 C65 H65 104.8 . . ?
Si10 C65 Al3 110.88(12) . . ?
Si10 C65 H65 104.8 . . ?
Al3 C65 H65 104.8 . . ?
Si9 C66 H66A 109.5 . . ?
Si9 C66 H66B 109.5 . . ?
Si9 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si9 C67 H67A 109.5 . . ?
Si9 C67 H67B 109.5 . . ?
Si9 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si9 C68 H68A 109.5 . . ?
Si9 C68 H68B 109.5 . . ?
Si9 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si10 C69 H69A 109.5 . . ?
Si10 C69 H69B 109.5 . . ?
Si10 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si10 C70 H70A 109.5 . . ?
Si10 C70 H70B 109.5 . . ?
Si10 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si10 C71 H71A 109.5 . . ?
Si10 C71 H71B 109.5 . . ?
Si10 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si11 C72 Si12 117.77(13) . . ?
Si11 C72 Al3 110.62(12) . . ?
Si11 C72 H72 102.3 . . ?
Si12 C72 Al3 118.41(12) . . ?
Si12 C72 H72 102.3 . . ?
Al3 C72 H72 102.3 . . ?
Si11 C73 H73A 109.5 . . ?
Si11 C73 H73B 109.5 . . ?
Si11 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si11 C74 H74A 109.5 . . ?
Si11 C74 H74B 109.5 . . ?
Si11 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si11 C75 H75A 109.5 . . ?
Si11 C75 H75B 109.5 . . ?
Si11 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si12 C76 H76A 109.5 . . ?
Si12 C76 H76B 109.5 . . ?
Si12 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si12 C77 H77A 109.5 . . ?
Si12 C77 H77B 109.5 . . ?
Si12 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si12 C78 H78A 109.5 . . ?
Si12 C78 H78B 109.5 . . ?
Si12 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si13 C79 Si14 113.95(12) . . ?
Si13 C79 Al4 115.04(12) . . ?
Si13 C79 H79 101.4 . . ?
Si14 C79 Al4 119.59(12) . . ?
Si14 C79 H79 101.4 . . ?
Al4 C79 H79 101.4 . . ?
Si13 C80 H80A 109.5 . . ?
Si13 C80 H80B 109.5 . . ?
Si13 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si13 C81 H81A 109.5 . . ?
Si13 C81 H81B 109.5 . . ?
Si13 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si13 C82 H82A 109.5 . . ?
Si13 C82 H82B 109.5 . . ?
Si13 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si14 C83 H83A 109.5 . . ?
Si14 C83 H83B 109.5 . . ?
Si14 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si14 C84 H84A 109.5 . . ?
Si14 C84 H84B 109.5 . . ?
Si14 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si14 C85 H85A 109.5 . . ?
Si14 C85 H85B 109.5 . . ?
Si14 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si15 C86 Si16 116.27(12) . . ?
Si15 C86 Al4 119.22(12) . . ?
Si15 C86 H86 103.6 . . ?
Si16 C86 Al4 108.44(13) . . ?
Si16 C86 H86 103.6 . . ?
Al4 C86 H86 103.6 . . ?
Si15 C87 H87A 109.5 . . ?
Si15 C87 H87B 109.5 . . ?
Si15 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si15 C88 H88A 109.5 . . ?
Si15 C88 H88B 109.5 . . ?
Si15 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si15 C89 H89A 109.5 . . ?
Si15 C89 H89B 109.5 . . ?
Si15 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si16 C90 H90A 109.5 . . ?
Si16 C90 H90B 109.5 . . ?
Si16 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si16 C91 H91A 109.5 . . ?
Si16 C91 H91B 109.5 . . ?
Si16 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si16 C92 H92A 109.5 . . ?
Si16 C92 H92B 109.5 . . ?
Si16 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 H93 120.2 . . ?
C94 C93 C98 119.5(4) . . ?
C98 C93 H93 120.2 . . ?
C93 C94 H94 119.7 . . ?
C95 C94 C93 120.5(4) . . ?
C95 C94 H94 119.7 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(5) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.2 . . ?
C97 C96 C95 119.6(5) . . ?
C97 C96 H96 120.2 . . ?
C96 C97 H97 119.8 . . ?
C98 C97 C96 120.3(4) . . ?
C98 C97 H97 119.8 . . ?
C93 C98 H98 120.0 . . ?
C97 C98 C93 120.1(4) . . ?
C97 C98 H98 120.0 . . ?
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
Si1 C37 1.858(2) . ?
Si1 C38 1.878(3) . ?
Si1 C39 1.866(3) . ?
Si1 C40 1.871(3) . ?
Si2 C37 1.874(2) . ?
Si2 C41 1.840(3) . ?
Si2 C42 1.875(4) . ?
Si2 C43 1.881(3) . ?
Si3 C44 1.848(3) . ?
Si3 C45 1.871(3) . ?
Si3 C46 1.876(3) . ?
Si3 C47 1.876(3) . ?
Si4 C44 1.875(2) . ?
Si4 C48 1.864(3) . ?
Si4 C49 1.871(4) . ?
Si4 C50 1.878(3) . ?
Si5 C51 1.870(3) . ?
Si5 C52 1.858(3) . ?
Si5 C53 1.882(4) . ?
Si5 C54 1.867(3) . ?
Si6 C51 1.862(3) . ?
Si6 C55 1.872(4) . ?
Si6 C56 1.875(4) . ?
Si6 C57 1.877(5) . ?
Si7 C58 1.857(3) . ?
Si7 C59 1.862(3) . ?
Si7 C60 1.859(4) . ?
Si7 C61 1.876(4) . ?
Si8 C58 1.882(2) . ?
Si8 C62 1.925(11) . ?
Si8 C62B 1.749(18) . ?
Si8 C63 1.808(6) . ?
Si8 C63B 2.028(8) . ?
Si8 C64 1.978(6) . ?
Si8 C64B 1.787(8) . ?
Si9 C65 1.868(2) . ?
Si9 C66 1.871(3) . ?
Si9 C67 1.869(3) . ?
Si9 C68 1.876(3) . ?
Si10 C65 1.873(3) . ?
Si10 C69 1.880(3) . ?
Si10 C70 1.874(3) . ?
Si10 C71 1.860(3) . ?
Si11 C72 1.866(3) . ?
Si11 C73 1.872(3) . ?
Si11 C74 1.871(3) . ?
Si11 C75 1.870(3) . ?
Si12 C72 1.875(2) . ?
Si12 C76 1.884(3) . ?
Si12 C77 1.870(3) . ?
Si12 C78 1.873(3) . ?
Si13 C79 1.865(2) . ?
Si13 C80 1.882(3) . ?
Si13 C81 1.867(3) . ?
Si13 C82 1.871(3) . ?
Si14 C79 1.889(2) . ?
Si14 C83 1.879(3) . ?
Si14 C84 1.874(3) . ?
Si14 C85 1.870(3) . ?
Si15 C86 1.863(3) . ?
Si15 C87 1.867(3) . ?
Si15 C88 1.876(3) . ?
Si15 C89 1.859(3) . ?
Si16 C86 1.873(3) . ?
Si16 C90 1.874(3) . ?
Si16 C91 1.868(3) . ?
Si16 C92 1.868(3) . ?
Al1 C30 1.944(2) . ?
Al1 C37 1.953(2) . ?
Al1 C44 1.947(3) . ?
Al2 C32 1.951(3) . ?
Al2 C51 1.944(3) . ?
Al2 C58 1.948(2) . ?
Al3 C34 1.950(2) . ?
Al3 C65 1.959(2) . ?
Al3 C72 1.953(2) . ?
Al4 C36 1.947(3) . ?
Al4 C79 1.959(2) . ?
Al4 C86 1.963(3) . ?
C1 C2 1.403(3) . ?
C1 C14 1.399(3) . ?
C1 C29 1.484(3) . ?
C2 C3 1.523(3) . ?
C2 C11 1.399(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.514(3) . ?
C3 C24 1.620(3) . ?
C4 C5 1.386(3) . ?
C4 C9 1.403(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(3) . ?
C8 C9 1.393(3) . ?
C8 C31 1.488(3) . ?
C9 C10 1.520(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.509(3) . ?
C10 C17 1.605(3) . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(3) . ?
C15 C28 1.399(3) . ?
C15 C33 1.479(3) . ?
C16 C17 1.513(3) . ?
C16 C25 1.397(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.508(3) . ?
C18 C19 1.389(3) . ?
C18 C23 1.403(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.406(3) . ?
C22 C23 1.404(3) . ?
C22 C35 1.483(3) . ?
C23 C24 1.529(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.514(3) . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.335(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.331(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.340(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.348(3) . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93 0.9500 . ?
C93 C94 1.365(7) . ?
C93 C98 1.376(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.353(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.380(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.363(7) . ?
C97 H97 0.9500 . ?
C97 C98 1.360(6) . ?
C98 H98 0.9500 . ?
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
0.0007 0.0000 0.9997 0.0016 0.0080 0.0698
-0.0007 -0.0000 -0.9997 -0.0016 -0.0080 -0.0698
-0.0005 -0.9999 0.0005 -0.0108 0.0800 -0.0321
0.0005 0.9999 -0.0005 0.0108 -0.0800 0.0321
1.0004 -0.0001 0.0003 -0.0986 -0.0220 0.0342
-1.0004 0.0001 -0.0003 0.0986 0.0220 -0.0342
