#------------------------------------------------------------------------------
#$Date: 2022-08-09 02:11:49 +0300 (Tue, 09 Aug 2022) $
#$Revision: 277157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710926.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_7710926
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         'C100 H184 Al4 N4 Si16, 10(C6 H6)'
_chemical_formula_sum            'C160 H244 Al4 N4 Si16'
_chemical_formula_weight         2780.94
_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             2022-06-20
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.110(2)
_cell_angle_beta                 103.729(2)
_cell_angle_gamma                96.176(2)
_cell_formula_units_Z            2
_cell_length_a                   15.7845(3)
_cell_length_b                   22.9127(5)
_cell_length_c                   26.7425(5)
_cell_measurement_reflns_used    52975
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.6070
_cell_measurement_theta_min      1.6960
_cell_volume                     8563.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  99.00   1.00   72.00    --   26.19  19.00 -30.00  112
  2  ω    -46.00  44.00   1.00   72.00    --   26.19 -38.00 150.00   90
  3  ω     17.00  79.00   1.00   72.00    --   26.19-118.00 -53.00   62
  4  ω     -4.00  42.00   1.00   72.00    --   26.19  77.00 150.00   46
  5  ω     -4.00  42.00   1.00   72.00    --   26.19  77.00   0.00   46
  6  ω    -21.00  44.00   1.00   72.00    --   26.19 -57.00   0.00   65
  7  ω      5.00  80.00   1.00   72.00    --   26.19  57.00  60.00   75
  8  ω     -4.00  34.00   1.00   72.00    --   26.19  77.00 -60.00   38
  9  ω      9.00  81.00   1.00   72.00    --   26.19  57.00-150.00   72
 10  ω    -12.00  68.00   1.00   72.00    --   26.19 -99.00 120.00   80
 11  ω      3.00  32.00   1.00   72.00    --   26.19  77.00  90.00   29
 12  ω    -47.00  92.00   1.00   72.00    --   26.19   0.00-150.00  139
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212578000
_diffrn_orient_matrix_UB_12      -0.0183266000
_diffrn_orient_matrix_UB_13      -0.0290394000
_diffrn_orient_matrix_UB_21      -0.0044463000
_diffrn_orient_matrix_UB_22      -0.0282975000
_diffrn_orient_matrix_UB_23      0.0051359000
_diffrn_orient_matrix_UB_31      -0.0420699000
_diffrn_orient_matrix_UB_32      0.0041086000
_diffrn_orient_matrix_UB_33      0.0041544000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            179787
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.321
_diffrn_reflns_theta_min         1.532
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1705
_refine_ls_number_reflns         55632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0696P)²+10.3055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40002
_reflns_number_total             55632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02118h2.cif
_cod_data_source_block           anti-9xPyz2
_cod_database_code               7710926
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C157H184Al4N4Si16
_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   0.969
_shelx_estimated_absorpt_t_min   0.878
_diffrn_oxdiff_digest_frames
;
01d30368ded648226537352b48e682f6d7008582449
;
_diffrn_oxdiff_digest_hkl
;
01b84260c3529fc2e8f0b8d7b274bf59c0ff4e
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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), C49(H49), C56(H56),
 C63(H63), C70(H70), C79(H79), C86(H86)
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), C51(H51), C52(H52), C53(H53), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C77(H77), C78(H78), C93(H93), C94(H94), C95(H95),
 C96(H96), C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C106(H106), C107(H107), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C127(H127), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C133(H133), C134(H134), C135(H135), C136(H136), C137(H137), C138(H138),
 C139(H139), C140(H140), C141(H141), C142(H142), C143(H143), C144(H144),
 C145(H145), C146(H146), C147(H147), C148(H148), C149(H149), C150(H150),
 C151(H151), C152(H152), C153(H153), C154(H154), C155(H155), C156(H156),
 C157(H157), C158(H158), C159(H159), C160(H160)
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), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), 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_date_sample_data_collection 2022-06-15
_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 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.696
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 0.32107(4) 0.64604(3) 0.94298(3) 0.02316(12) Uani 1 1 d . . . . .
Si2 Si 0.17137(4) 0.71979(3) 0.91586(3) 0.02479(12) Uani 1 1 d . . . . .
Si3 Si 0.21664(4) 0.70625(3) 0.72289(3) 0.02631(13) Uani 1 1 d . . . . .
Si4 Si 0.30153(4) 0.83712(3) 0.82698(3) 0.02692(13) Uani 1 1 d . . . . .
Si5 Si 0.49204(5) 0.15828(4) 0.73386(3) 0.02986(14) Uani 1 1 d . . . . .
Si6 Si 0.64291(5) 0.10450(3) 0.79186(3) 0.02968(14) Uani 1 1 d . . . . .
Si7 Si 0.90952(4) 0.28772(3) 0.82201(3) 0.02612(13) Uani 1 1 d . . . . .
Si8 Si 0.86938(5) 0.15889(4) 0.71314(3) 0.02927(14) Uani 1 1 d . . . . .
Si9 Si 0.82368(4) 0.85207(3) 0.83019(3) 0.02248(12) Uani 1 1 d . . . . .
Si10 Si 0.72447(4) 0.93868(3) 0.90907(3) 0.02207(11) Uani 1 1 d . . . . .
Si11 Si 0.92660(4) 0.88296(3) 1.04132(2) 0.02232(12) Uani 1 1 d . . . . .
Si12 Si 0.79591(4) 0.76288(3) 1.02940(2) 0.02170(11) Uani 1 1 d . . . . .
Si13 Si 0.76131(4) 0.35744(3) 0.50718(3) 0.02413(12) Uani 1 1 d . . . . .
Si14 Si 0.77440(4) 0.21596(3) 0.49268(3) 0.02723(13) Uani 1 1 d . . . . .
Si15 Si 0.47408(5) 0.17772(4) 0.37727(3) 0.03503(16) Uani 1 1 d . . . . .
Si16 Si 0.37624(4) 0.19728(3) 0.46936(3) 0.02670(13) Uani 1 1 d . . . . .
Al1 Al 0.30861(4) 0.69860(3) 0.84313(3) 0.01835(12) Uani 1 1 d . . . . .
Al2 Al 0.70134(4) 0.21472(3) 0.75420(3) 0.02070(12) Uani 1 1 d . . . . .
Al3 Al 0.77332(4) 0.80982(3) 0.92635(3) 0.01786(12) Uani 1 1 d . . . . .
Al4 Al 0.58575(4) 0.26343(3) 0.50475(3) 0.01891(12) Uani 1 1 d . . . . .
N1 N 0.44732(11) 0.73719(8) 0.86783(7) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.63229(11) 0.78309(8) 0.90133(7) 0.0185(3) Uani 1 1 d . . . . .
N3 N 0.67272(12) 0.22370(9) 0.67621(7) 0.0209(3) Uani 1 1 d . . . . .
N4 N 0.62322(12) 0.24305(9) 0.57677(7) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.37179(14) 0.51356(10) 0.75180(9) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.45410(13) 0.49505(10) 0.75927(9) 0.0197(4) Uani 1 1 d . . . . .
C3 C 0.54010(13) 0.53965(10) 0.80040(9) 0.0195(4) Uani 1 1 d . . . . .
H3 H 0.524655 0.576572 0.828004 0.023 Uiso 1 1 calc R . . . .
C4 C 0.58881(14) 0.50383(10) 0.83224(9) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.62449(15) 0.52953(11) 0.89010(9) 0.0233(4) Uani 1 1 d . . . . .
H5 H 0.618722 0.571263 0.911723 0.028 Uiso 1 1 calc R . . . .
C6 C 0.66888(16) 0.49437(11) 0.91679(9) 0.0260(4) Uani 1 1 d . . . . .
H6 H 0.691640 0.511727 0.956585 0.031 Uiso 1 1 calc R . . . .
C7 C 0.67993(15) 0.43397(11) 0.88532(9) 0.0250(4) Uani 1 1 d . . . . .
H7 H 0.712169 0.410993 0.903692 0.030 Uiso 1 1 calc R . . . .
C8 C 0.64391(14) 0.40682(10) 0.82682(9) 0.0210(4) Uani 1 1 d . . . . .
C9 C 0.59630(13) 0.44172(10) 0.80099(8) 0.0193(4) Uani 1 1 d . . . . .
C10 C 0.55405(14) 0.41738(10) 0.73850(8) 0.0197(4) Uani 1 1 d . . . . .
H10 H 0.546214 0.369728 0.722263 0.024 Uiso 1 1 calc R . . . .
C11 C 0.46225(14) 0.43327(10) 0.72779(9) 0.0204(4) Uani 1 1 d . . . . .
C12 C 0.38594(15) 0.38838(10) 0.68972(9) 0.0232(4) Uani 1 1 d . . . . .
H12 H 0.390310 0.346344 0.667830 0.028 Uiso 1 1 calc R . . . .
C13 C 0.30333(15) 0.40547(11) 0.68395(9) 0.0255(4) Uani 1 1 d . . . . .
H13 H 0.251263 0.374524 0.658531 0.031 Uiso 1 1 calc R . . . .
C14 C 0.29576(14) 0.46671(11) 0.71459(9) 0.0233(4) Uani 1 1 d . . . . .
H14 H 0.238592 0.477194 0.710434 0.028 Uiso 1 1 calc R . . . .
C15 C 0.36933(14) 0.58138(10) 0.78139(9) 0.0219(4) Uani 1 1 d . . . . .
H15 H 0.423280 0.611133 0.790853 0.026 Uiso 1 1 calc R . . . .
C16 C 0.30284(14) 0.60734(10) 0.79690(9) 0.0216(4) Uani 1 1 d . . . . .
H16 H 0.246537 0.578964 0.784417 0.026 Uiso 1 1 calc R . . . .
C17 C 0.28791(13) 0.70864(10) 0.91683(8) 0.0195(4) Uani 1 1 d . . . . .
H17 H 0.328204 0.750033 0.945026 0.023 Uiso 1 1 calc R . . . .
C18 C 0.3374(2) 0.67087(13) 1.02031(11) 0.0369(6) Uani 1 1 d . . . . .
H18A H 0.387985 0.707478 1.041469 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.349536 0.635074 1.030755 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.283298 0.682986 1.029022 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.43048(16) 0.62607(13) 0.93453(11) 0.0315(5) Uani 1 1 d . . . . .
H19A H 0.429166 0.613961 0.895231 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.440539 0.590319 0.945467 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.478845 0.663520 0.958488 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.23405(18) 0.56978(12) 0.90567(12) 0.0354(5) Uani 1 1 d . . . . .
H20A H 0.177067 0.578007 0.912080 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.252477 0.537943 0.920086 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.227105 0.553510 0.865322 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.13197(18) 0.70797(14) 0.97332(12) 0.0360(6) Uani 1 1 d . . . . .
H21A H 0.134650 0.664679 0.971302 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.070323 0.713625 0.968716 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.170394 0.739465 1.009870 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.08796(17) 0.66259(15) 0.84824(11) 0.0388(6) Uani 1 1 d . . . . .
H22A H 0.107108 0.664940 0.816617 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.029499 0.673984 0.846108 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.083641 0.618930 0.846655 0.058 Uiso 1 1 calc GR . . . .
C23 C 0.16492(18) 0.80428(13) 0.92527(12) 0.0348(5) Uani 1 1 d . . . . .
H23A H 0.200800 0.833703 0.963310 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.102659 0.808655 0.919612 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.187944 0.814584 0.897805 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.25484(14) 0.74893(11) 0.80133(9) 0.0213(4) Uani 1 1 d . . . . .
H24 H 0.196302 0.749459 0.809591 0.026 Uiso 1 1 calc R . . . .
C25 C 0.31137(18) 0.68723(17) 0.69284(11) 0.0409(6) Uani 1 1 d . . . . .
H25A H 0.355892 0.726708 0.705014 0.061 Uiso 1 1 calc GR . . . .
H25B H 0.288616 0.667987 0.651748 0.061 Uiso 1 1 calc GR . . . .
H25C H 0.339013 0.657085 0.706068 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.13535(18) 0.62859(13) 0.69839(11) 0.0357(5) Uani 1 1 d . . . . .
H26A H 0.163639 0.600364 0.714024 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.117168 0.608014 0.657299 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.082745 0.636765 0.711050 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.15400(18) 0.75313(15) 0.68777(11) 0.0368(6) Uani 1 1 d . . . . .
H27A H 0.103636 0.762958 0.702473 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.131662 0.727779 0.647172 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.194020 0.793110 0.695340 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.37391(18) 0.85630(15) 0.78630(13) 0.0409(6) Uani 1 1 d . . . . .
H28A H 0.421849 0.832464 0.786925 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.399889 0.902331 0.803303 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.337879 0.844125 0.747376 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.20949(19) 0.88246(13) 0.82293(12) 0.0369(6) Uani 1 1 d . . . . .
H29A H 0.167968 0.863543 0.784803 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.235043 0.927337 0.832256 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.177476 0.880145 0.849620 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.37363(19) 0.87329(12) 0.90242(11) 0.0368(6) Uani 1 1 d . . . . .
H30A H 0.351395 0.850707 0.923203 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.371664 0.918641 0.919319 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.435296 0.869308 0.903946 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.66032(15) 0.34538(11) 0.79123(9) 0.0230(4) Uani 1 1 d . . . . .
H31 H 0.658332 0.340778 0.754191 0.028 Uiso 1 1 calc R . . . .
C32 C 0.67751(15) 0.29540(10) 0.80334(9) 0.0229(4) Uani 1 1 d . . . . .
H32 H 0.678425 0.298976 0.839986 0.028 Uiso 1 1 calc R . . . .
C33 C 0.60640(16) 0.13994(11) 0.73906(9) 0.0249(4) Uani 1 1 d . . . . .
H33 H 0.602717 0.106716 0.701594 0.030 Uiso 1 1 calc R . . . .
C34 C 0.4027(2) 0.08262(17) 0.69474(14) 0.0501(8) Uani 1 1 d . . . . .
H34A H 0.407065 0.061098 0.656730 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.343842 0.093320 0.692542 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.410794 0.054130 0.714604 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.46175(18) 0.20925(16) 0.69360(12) 0.0393(6) Uani 1 1 d . . . . .
H35A H 0.509410 0.247526 0.708010 0.059 Uiso 1 1 calc GR . . . .
H35B H 0.405821 0.222069 0.698062 0.059 Uiso 1 1 calc GR . . . .
H35C H 0.454234 0.184743 0.653732 0.059 Uiso 1 1 calc GR . . . .
C36 C 0.47771(19) 0.20166(15) 0.80435(11) 0.0384(6) Uani 1 1 d . . . . .
H36A H 0.488502 0.175920 0.826675 0.058 Uiso 1 1 calc GR . . . .
H36B H 0.416759 0.208870 0.799706 0.058 Uiso 1 1 calc GR . . . .
H36C H 0.520341 0.242943 0.823626 0.058 Uiso 1 1 calc GR . . . .
C37 C 0.69638(19) 0.16906(12) 0.86391(10) 0.0334(5) Uani 1 1 d . . . . .
H37A H 0.750602 0.194632 0.864261 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.711858 0.149557 0.891082 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.654602 0.196705 0.874029 0.050 Uiso 1 1 calc GR . . . .
C38 C 0.7270(2) 0.05510(14) 0.77399(13) 0.0472(7) Uani 1 1 d . . . . .
H38A H 0.701605 0.021531 0.736047 0.071 Uiso 1 1 calc GR . . . .
H38B H 0.742916 0.035391 0.800967 0.071 Uiso 1 1 calc GR . . . .
H38C H 0.780595 0.082530 0.775607 0.071 Uiso 1 1 calc GR . . . .
C39 C 0.5509(2) 0.04914(14) 0.79683(12) 0.0442(7) Uani 1 1 d . . . . .
H39A H 0.505146 0.072568 0.807474 0.066 Uiso 1 1 calc GR . . . .
H39B H 0.575515 0.032944 0.825245 0.066 Uiso 1 1 calc GR . . . .
H39C H 0.524049 0.013131 0.760360 0.066 Uiso 1 1 calc GR . . . .
C40 C 0.83003(15) 0.21032(11) 0.77130(9) 0.0240(4) Uani 1 1 d . . . . .
H40 H 0.833199 0.185014 0.795092 0.029 Uiso 1 1 calc R . . . .
C41 C 0.90139(16) 0.35562(13) 0.79859(11) 0.0312(5) Uani 1 1 d . . . . .
H41A H 0.911372 0.343390 0.761710 0.047 Uiso 1 1 calc GR . . . .
H41B H 0.946660 0.393575 0.825826 0.047 Uiso 1 1 calc GR . . . .
H41C H 0.841906 0.365273 0.796040 0.047 Uiso 1 1 calc GR . . . .
C42 C 0.89070(18) 0.31405(13) 0.89274(10) 0.0338(5) Uani 1 1 d . . . . .
H42A H 0.830242 0.321981 0.889456 0.051 Uiso 1 1 calc GR . . . .
H42B H 0.934345 0.353477 0.918728 0.051 Uiso 1 1 calc GR . . . .
H42C H 0.897662 0.280448 0.907011 0.051 Uiso 1 1 calc GR . . . .
C43 C 1.02965(17) 0.28096(15) 0.83549(12) 0.0377(6) Uani 1 1 d . . . . .
H43A H 1.037645 0.245797 0.847605 0.056 Uiso 1 1 calc GR . . . .
H43B H 1.067446 0.321133 0.864949 0.056 Uiso 1 1 calc GR . . . .
H43C H 1.046525 0.272407 0.800945 0.056 Uiso 1 1 calc GR . . . .
C44 C 0.95182(19) 0.11471(15) 0.73804(12) 0.0383(6) Uani 1 1 d . . . . .
H44A H 1.004586 0.145535 0.766697 0.057 Uiso 1 1 calc GR . . . .
H44B H 0.969551 0.087279 0.706290 0.057 Uiso 1 1 calc GR . . . .
H44C H 0.924399 0.088242 0.754131 0.057 Uiso 1 1 calc GR . . . .
C45 C 0.7766(2) 0.09465(15) 0.65475(11) 0.0413(6) Uani 1 1 d . . . . .
H45A H 0.735561 0.077166 0.670716 0.062 Uiso 1 1 calc GR . . . .
H45B H 0.801764 0.060354 0.633061 0.062 Uiso 1 1 calc GR . . . .
H45C H 0.744079 0.112990 0.630078 0.062 Uiso 1 1 calc GR . . . .
C46 C 0.9226(2) 0.20677(16) 0.68012(12) 0.0434(7) Uani 1 1 d . . . . .
H46A H 0.881486 0.231912 0.668604 0.065 Uiso 1 1 calc GR . . . .
H46B H 0.935896 0.177669 0.647166 0.065 Uiso 1 1 calc GR . . . .
H46C H 0.977995 0.235664 0.707379 0.065 Uiso 1 1 calc GR . . . .
C47 C 0.76072(13) 0.60605(10) 0.82600(9) 0.0195(4) Uani 1 1 d . . . . .
C48 C 0.69028(13) 0.55798(10) 0.78374(8) 0.0191(4) Uani 1 1 d . . . . .
C49 C 0.59616(13) 0.56721(10) 0.76756(8) 0.0187(4) Uani 1 1 d . . . . .
H49 H 0.598258 0.614223 0.780388 0.022 Uiso 1 1 calc R . . . .
C50 C 0.55785(13) 0.53684(10) 0.70399(9) 0.0196(4) Uani 1 1 d . . . . .
C51 C 0.51332(14) 0.56788(11) 0.67317(9) 0.0238(4) Uani 1 1 d . . . . .
H51 H 0.504253 0.609555 0.691944 0.029 Uiso 1 1 calc R . . . .
C52 C 0.48202(15) 0.53797(11) 0.61487(10) 0.0269(4) Uani 1 1 d . . . . .
H52 H 0.452713 0.559704 0.593951 0.032 Uiso 1 1 calc R . . . .
C53 C 0.49336(15) 0.47639(11) 0.58700(9) 0.0257(4) Uani 1 1 d . . . . .
H53 H 0.471128 0.456327 0.547208 0.031 Uiso 1 1 calc R . . . .
C54 C 0.53713(14) 0.44372(10) 0.61692(9) 0.0210(4) Uani 1 1 d . . . . .
C55 C 0.57127(13) 0.47570(10) 0.67530(9) 0.0195(4) Uani 1 1 d . . . . .
C56 C 0.62145(13) 0.44641(10) 0.71230(8) 0.0187(4) Uani 1 1 d . . . . .
H56 H 0.643249 0.410268 0.688270 0.022 Uiso 1 1 calc R . . . .
C57 C 0.70243(14) 0.49655(10) 0.75551(8) 0.0194(4) Uani 1 1 d . . . . .
C58 C 0.78725(14) 0.48346(10) 0.76787(9) 0.0211(4) Uani 1 1 d . . . . .
H58 H 0.796669 0.442159 0.748249 0.025 Uiso 1 1 calc R . . . .
C59 C 0.85845(14) 0.53106(11) 0.80912(9) 0.0240(4) Uani 1 1 d . . . . .
H59 H 0.916281 0.522040 0.817373 0.029 Uiso 1 1 calc R . . . .
C60 C 0.84522(14) 0.59142(10) 0.83811(9) 0.0225(4) Uani 1 1 d . . . . .
H60 H 0.893966 0.623209 0.866487 0.027 Uiso 1 1 calc R . . . .
C61 C 0.74312(14) 0.66877(10) 0.85810(9) 0.0204(4) Uani 1 1 d . . . . .
H61 H 0.684439 0.668139 0.861382 0.024 Uiso 1 1 calc R . . . .
C62 C 0.79888(14) 0.72640(10) 0.88319(9) 0.0215(4) Uani 1 1 d . . . . .
H62 H 0.857602 0.727436 0.879936 0.026 Uiso 1 1 calc R . . . .
C63 C 0.79676(14) 0.87860(10) 0.89881(9) 0.0199(4) Uani 1 1 d . . . . .
H63 H 0.855701 0.904745 0.926106 0.024 Uiso 1 1 calc R . . . .
C64 C 0.93278(17) 0.82540(13) 0.83697(11) 0.0316(5) Uani 1 1 d . . . . .
H64A H 0.980624 0.860766 0.865621 0.047 Uiso 1 1 calc GR . . . .
H64B H 0.945596 0.812544 0.800867 0.047 Uiso 1 1 calc GR . . . .
H64C H 0.929040 0.788981 0.847955 0.047 Uiso 1 1 calc GR . . . .
C65 C 0.73407(16) 0.78520(12) 0.77230(10) 0.0299(5) Uani 1 1 d . . . . .
H65A H 0.734108 0.746047 0.779290 0.045 Uiso 1 1 calc GR . . . .
H65B H 0.745515 0.777907 0.736306 0.045 Uiso 1 1 calc GR . . . .
H65C H 0.675846 0.796760 0.771118 0.045 Uiso 1 1 calc GR . . . .
C66 C 0.83979(17) 0.91762(13) 0.80443(10) 0.0316(5) Uani 1 1 d . . . . .
H66A H 0.784682 0.933560 0.798393 0.047 Uiso 1 1 calc GR . . . .
H66B H 0.854483 0.900721 0.769007 0.047 Uiso 1 1 calc GR . . . .
H66C H 0.888598 0.952702 0.832470 0.047 Uiso 1 1 calc GR . . . .
C67 C 0.62261(16) 0.91394(12) 0.84704(11) 0.0317(5) Uani 1 1 d . . . . .
H67A H 0.640528 0.913337 0.814224 0.048 Uiso 1 1 calc GR . . . .
H67B H 0.583724 0.944474 0.855315 0.048 Uiso 1 1 calc GR . . . .
H67C H 0.590350 0.871089 0.839179 0.048 Uiso 1 1 calc GR . . . .
C68 C 0.78657(17) 1.02003(11) 0.92220(11) 0.0314(5) Uani 1 1 d . . . . .
H68A H 0.836531 1.035426 0.956776 0.047 Uiso 1 1 calc GR . . . .
H68B H 0.746114 1.049872 0.926096 0.047 Uiso 1 1 calc GR . . . .
H68C H 0.809445 1.017215 0.890579 0.047 Uiso 1 1 calc GR . . . .
C69 C 0.68364(18) 0.95265(12) 0.97227(11) 0.0317(5) Uani 1 1 d . . . . .
H69A H 0.639699 0.914785 0.965255 0.048 Uiso 1 1 calc GR . . . .
H69B H 0.655846 0.989895 0.979381 0.048 Uiso 1 1 calc GR . . . .
H69C H 0.734142 0.960528 1.005072 0.048 Uiso 1 1 calc GR . . . .
C70 C 0.80945(13) 0.83341(10) 1.00939(8) 0.0197(4) Uani 1 1 d . . . . .
H70 H 0.769557 0.861405 1.024940 0.024 Uiso 1 1 calc R . . . .
C71 C 0.92860(17) 0.96927(12) 1.05461(11) 0.0319(5) Uani 1 1 d . . . . .
H71A H 0.899913 0.972782 1.019354 0.048 Uiso 1 1 calc GR . . . .
H71B H 0.990584 0.993330 1.069579 0.048 Uiso 1 1 calc GR . . . .
H71C H 0.896362 0.986823 1.081852 0.048 Uiso 1 1 calc GR . . . .
C72 C 0.98971(16) 0.88466(14) 1.11104(10) 0.0329(5) Uani 1 1 d . . . . .
H72A H 0.957024 0.901060 1.138265 0.049 Uiso 1 1 calc GR . . . .
H72B H 1.048975 0.912582 1.124312 0.049 Uiso 1 1 calc GR . . . .
H72C H 0.996064 0.841225 1.106921 0.049 Uiso 1 1 calc GR . . . .
C73 C 0.99500(15) 0.85093(13) 0.99308(10) 0.0294(5) Uani 1 1 d . . . . .
H73A H 0.980475 0.804019 0.977499 0.044 Uiso 1 1 calc GR . . . .
H73B H 1.058562 0.866410 1.014086 0.044 Uiso 1 1 calc GR . . . .
H73C H 0.981699 0.865613 0.962449 0.044 Uiso 1 1 calc GR . . . .
C74 C 0.79651(16) 0.78777(12) 1.10455(10) 0.0278(5) Uani 1 1 d . . . . .
H74A H 0.852996 0.817467 1.129253 0.042 Uiso 1 1 calc GR . . . .
H74B H 0.790080 0.749865 1.113386 0.042 Uiso 1 1 calc GR . . . .
H74C H 0.746778 0.808950 1.110230 0.042 Uiso 1 1 calc GR . . . .
C75 C 0.88241(17) 0.71429(12) 1.01554(10) 0.0303(5) Uani 1 1 d . . . . .
H75A H 0.876003 0.696674 0.975253 0.045 Uiso 1 1 calc GR . . . .
H75B H 0.874431 0.679170 1.027854 0.045 Uiso 1 1 calc GR . . . .
H75C H 0.942021 0.741610 1.036281 0.045 Uiso 1 1 calc GR . . . .
C76 C 0.68509(16) 0.70501(12) 0.99095(10) 0.0286(5) Uani 1 1 d . . . . .
H76A H 0.638133 0.724763 1.004164 0.043 Uiso 1 1 calc GR . . . .
H76B H 0.687157 0.666052 0.998096 0.043 Uiso 1 1 calc GR . . . .
H76C H 0.672258 0.694065 0.950567 0.043 Uiso 1 1 calc GR . . . .
C77 C 0.54717(14) 0.37699(10) 0.58927(9) 0.0220(4) Uani 1 1 d . . . . .
H77 H 0.550945 0.352572 0.611562 0.026 Uiso 1 1 calc R . . . .
C78 C 0.55162(14) 0.34669(11) 0.53728(9) 0.0231(4) Uani 1 1 d . . . . .
H78 H 0.536454 0.367732 0.512653 0.028 Uiso 1 1 calc R . . . .
C79 C 0.70029(14) 0.27323(10) 0.48624(9) 0.0216(4) Uani 1 1 d . . . . .
H79 H 0.677905 0.258641 0.444523 0.026 Uiso 1 1 calc R . . . .
C80 C 0.69187(17) 0.40135(12) 0.47214(11) 0.0312(5) Uani 1 1 d . . . . .
H80A H 0.662874 0.373356 0.432523 0.047 Uiso 1 1 calc GR . . . .
H80B H 0.730200 0.439649 0.474851 0.047 Uiso 1 1 calc GR . . . .
H80C H 0.646264 0.413982 0.490735 0.047 Uiso 1 1 calc GR . . . .
C81 C 0.79531(17) 0.40658(12) 0.58490(10) 0.0318(5) Uani 1 1 d . . . . .
H81A H 0.742061 0.409031 0.597729 0.048 Uiso 1 1 calc GR . . . .
H81B H 0.826465 0.449821 0.593013 0.048 Uiso 1 1 calc GR . . . .
H81C H 0.835119 0.386501 0.604486 0.048 Uiso 1 1 calc GR . . . .
C82 C 0.86510(17) 0.36123(14) 0.48448(12) 0.0363(6) Uani 1 1 d . . . . .
H82A H 0.904856 0.337963 0.500102 0.054 Uiso 1 1 calc GR . . . .
H82B H 0.895706 0.406036 0.498112 0.054 Uiso 1 1 calc GR . . . .
H82C H 0.848812 0.341657 0.443397 0.054 Uiso 1 1 calc GR . . . .
C83 C 0.87002(19) 0.25143(16) 0.55869(12) 0.0405(6) Uani 1 1 d . . . . .
H83A H 0.907712 0.288356 0.558730 0.061 Uiso 1 1 calc GR . . . .
H83B H 0.905333 0.219264 0.560774 0.061 Uiso 1 1 calc GR . . . .
H83C H 0.847146 0.265278 0.591165 0.061 Uiso 1 1 calc GR . . . .
C84 C 0.7149(2) 0.13995(14) 0.49233(16) 0.0480(8) Uani 1 1 d . . . . .
H84A H 0.705365 0.148534 0.529006 0.072 Uiso 1 1 calc GR . . . .
H84B H 0.751206 0.107516 0.484714 0.072 Uiso 1 1 calc GR . . . .
H84C H 0.657122 0.124246 0.463101 0.072 Uiso 1 1 calc GR . . . .
C85 C 0.82291(19) 0.19004(14) 0.43263(12) 0.0372(6) Uani 1 1 d . . . . .
H85A H 0.775126 0.164358 0.397751 0.056 Uiso 1 1 calc GR . . . .
H85B H 0.866660 0.164341 0.439314 0.056 Uiso 1 1 calc GR . . . .
H85C H 0.852316 0.227884 0.429419 0.056 Uiso 1 1 calc GR . . . .
C86 C 0.48412(15) 0.19078(11) 0.45209(9) 0.0230(4) Uani 1 1 d . . . . .
H86 H 0.500338 0.151514 0.456483 0.028 Uiso 1 1 calc R . . . .
C87 C 0.5585(3) 0.13157(18) 0.35225(13) 0.0582(9) Uani 1 1 d . . . . .
H87A H 0.618796 0.155295 0.376296 0.087 Uiso 1 1 calc GR . . . .
H87B H 0.553162 0.125894 0.313427 0.087 Uiso 1 1 calc GR . . . .
H87C H 0.547524 0.089539 0.354014 0.087 Uiso 1 1 calc GR . . . .
C88 C 0.3632(2) 0.1285(2) 0.32564(12) 0.0614(10) Uani 1 1 d . . . . .
H88A H 0.350783 0.087599 0.329222 0.092 Uiso 1 1 calc GR . . . .
H88B H 0.365006 0.120533 0.287404 0.092 Uiso 1 1 calc GR . . . .
H88C H 0.316071 0.151815 0.333443 0.092 Uiso 1 1 calc GR . . . .
C89 C 0.4903(2) 0.25573(17) 0.36841(13) 0.0484(8) Uani 1 1 d . . . . .
H89A H 0.447680 0.280452 0.382232 0.073 Uiso 1 1 calc GR . . . .
H89B H 0.480509 0.247009 0.328575 0.073 Uiso 1 1 calc GR . . . .
H89C H 0.551310 0.280299 0.389818 0.073 Uiso 1 1 calc GR . . . .
C90 C 0.32608(17) 0.25986(14) 0.45093(14) 0.0400(6) Uani 1 1 d . . . . .
H90A H 0.366536 0.301776 0.473214 0.060 Uiso 1 1 calc GR . . . .
H90B H 0.268734 0.260832 0.459018 0.060 Uiso 1 1 calc GR . . . .
H90C H 0.316675 0.249785 0.410904 0.060 Uiso 1 1 calc GR . . . .
C91 C 0.38630(18) 0.21843(15) 0.54570(12) 0.0384(6) Uani 1 1 d . . . . .
H91A H 0.398207 0.181978 0.555155 0.058 Uiso 1 1 calc GR . . . .
H91B H 0.330454 0.228772 0.552761 0.058 Uiso 1 1 calc GR . . . .
H91C H 0.435466 0.255566 0.568923 0.058 Uiso 1 1 calc GR . . . .
C92 C 0.29287(19) 0.11894(14) 0.43283(14) 0.0431(7) Uani 1 1 d . . . . .
H92A H 0.267740 0.110860 0.393154 0.065 Uiso 1 1 calc GR . . . .
H92B H 0.244873 0.120716 0.450464 0.065 Uiso 1 1 calc GR . . . .
H92C H 0.322490 0.084354 0.435811 0.065 Uiso 1 1 calc GR . . . .
C93 C 0.49523(13) 0.76723(10) 0.92192(9) 0.0209(4) Uani 1 1 d . . . . .
H93 H 0.465697 0.772415 0.949847 0.025 Uiso 1 1 calc R . . . .
C94 C 0.58645(14) 0.79105(10) 0.93863(9) 0.0206(4) Uani 1 1 d . . . . .
H94 H 0.617185 0.813584 0.977499 0.025 Uiso 1 1 calc R . . . .
C95 C 0.58434(13) 0.75372(10) 0.84676(9) 0.0197(4) Uani 1 1 d . . . . .
H95 H 0.614233 0.747784 0.818935 0.024 Uiso 1 1 calc R . . . .
C96 C 0.49253(13) 0.73190(10) 0.83002(9) 0.0192(4) Uani 1 1 d . . . . .
H96 H 0.460847 0.712821 0.791105 0.023 Uiso 1 1 calc R . . . .
C97 C 0.61069(15) 0.18054(11) 0.63011(9) 0.0228(4) Uani 1 1 d . . . . .
H97 H 0.582479 0.142526 0.631353 0.027 Uiso 1 1 calc R . . . .
C98 C 0.58650(15) 0.18996(11) 0.58045(9) 0.0229(4) Uani 1 1 d . . . . .
H98 H 0.542935 0.157937 0.548488 0.027 Uiso 1 1 calc R . . . .
C99 C 0.68772(14) 0.28559(10) 0.62226(9) 0.0212(4) Uani 1 1 d . . . . .
H99 H 0.716574 0.323193 0.620673 0.025 Uiso 1 1 calc R . . . .
C100 C 0.71306(14) 0.27565(11) 0.67159(9) 0.0214(4) Uani 1 1 d . . . . .
H100 H 0.759788 0.306119 0.702674 0.026 Uiso 1 1 calc R . . . .
C101 C 0.4397(2) 0.90174(15) 1.04970(11) 0.0400(6) Uani 1 1 d . . . . .
H101 H 0.380082 0.905442 1.036135 0.048 Uiso 1 1 calc R . . . .
C102 C 0.5092(2) 0.95142(15) 1.06294(12) 0.0395(6) Uani 1 1 d . . . . .
H102 H 0.497569 0.989305 1.058350 0.047 Uiso 1 1 calc R . . . .
C103 C 0.59589(19) 0.94640(14) 1.08295(12) 0.0385(6) Uani 1 1 d . . . . .
H103 H 0.643950 0.981027 1.092529 0.046 Uiso 1 1 calc R . . . .
C104 C 0.6129(2) 0.89109(16) 1.08907(12) 0.0434(7) Uani 1 1 d . . . . .
H104 H 0.672613 0.887502 1.102486 0.052 Uiso 1 1 calc R . . . .
C105 C 0.5429(3) 0.84093(14) 1.07567(12) 0.0470(8) Uani 1 1 d . . . . .
H105 H 0.554352 0.802869 1.079959 0.056 Uiso 1 1 calc R . . . .
C106 C 0.4559(2) 0.84656(15) 1.05592(12) 0.0460(7) Uani 1 1 d . . . . .
H106 H 0.407518 0.812309 1.046697 0.055 Uiso 1 1 calc R . . . .
C107 C 0.7400(2) 0.64536(16) 0.63827(13) 0.0433(7) Uani 1 1 d . . . . .
H107 H 0.687983 0.649624 0.614481 0.052 Uiso 1 1 calc R . . . .
C108 C 0.8174(2) 0.68963(16) 0.65597(15) 0.0499(8) Uani 1 1 d . . . . .
H108 H 0.819765 0.723583 0.643554 0.060 Uiso 1 1 calc R . . . .
C109 C 0.8918(2) 0.6849(2) 0.69172(15) 0.0585(10) Uani 1 1 d . . . . .
H109 H 0.945780 0.715822 0.704754 0.070 Uiso 1 1 calc R . . . .
C110 C 0.8875(2) 0.6343(3) 0.70881(15) 0.0693(12) Uani 1 1 d . . . . .
H110 H 0.938857 0.630873 0.733757 0.083 Uiso 1 1 calc R . . . .
C111 C 0.8097(2) 0.5894(2) 0.68984(16) 0.0602(10) Uani 1 1 d . . . . .
H111 H 0.807318 0.554797 0.701449 0.072 Uiso 1 1 calc R . . . .
C112 C 0.7359(2) 0.59448(16) 0.65431(14) 0.0445(7) Uani 1 1 d . . . . .
H112 H 0.681986 0.563241 0.640704 0.053 Uiso 1 1 calc R . . . .
C113 C 0.0962(2) 0.45507(16) 0.49186(14) 0.0464(7) Uani 1 1 d . . . . .
H113 H 0.041719 0.455920 0.467875 0.056 Uiso 1 1 calc R . . . .
C114 C 0.1103(2) 0.47788(17) 0.54886(14) 0.0501(8) Uani 1 1 d . . . . .
H114 H 0.065041 0.494263 0.564072 0.060 Uiso 1 1 calc R . . . .
C115 C 0.1890(2) 0.47735(16) 0.58419(14) 0.0467(7) Uani 1 1 d . . . . .
H115 H 0.198603 0.494423 0.623636 0.056 Uiso 1 1 calc R . . . .
C116 C 0.2540(2) 0.45187(16) 0.56211(14) 0.0449(7) Uani 1 1 d . . . . .
H116 H 0.307764 0.450304 0.586246 0.054 Uiso 1 1 calc R . . . .
C117 C 0.2405(2) 0.42886(15) 0.50521(14) 0.0432(6) Uani 1 1 d . . . . .
H117 H 0.285384 0.411470 0.490142 0.052 Uiso 1 1 calc R . . . .
C118 C 0.1621(2) 0.43070(14) 0.46943(13) 0.0418(6) Uani 1 1 d . . . . .
H118 H 0.153633 0.415524 0.430145 0.050 Uiso 1 1 calc R . . . .
C119 C 0.2566(2) 0.40566(14) 0.87137(13) 0.0442(7) Uani 1 1 d . . . . .
H119 H 0.193885 0.400290 0.856693 0.053 Uiso 1 1 calc R . . . .
C120 C 0.3124(3) 0.41989(16) 0.84290(14) 0.0563(9) Uani 1 1 d . . . . .
H120 H 0.288208 0.425266 0.809144 0.068 Uiso 1 1 calc R . . . .
C121 C 0.4011(3) 0.4262(2) 0.8628(2) 0.0819(14) Uani 1 1 d . . . . .
H121 H 0.439350 0.433927 0.842260 0.098 Uiso 1 1 calc R . . . .
C122 C 0.4361(3) 0.4214(4) 0.9131(3) 0.115(2) Uani 1 1 d . . . . .
H122 H 0.498842 0.426796 0.927691 0.138 Uiso 1 1 calc R . . . .
C123 C 0.3806(3) 0.4087(3) 0.9427(2) 0.0833(16) Uani 1 1 d . . . . .
H123 H 0.404765 0.406538 0.977974 0.100 Uiso 1 1 calc R . . . .
C124 C 0.2908(2) 0.39925(16) 0.92047(13) 0.0434(7) Uani 1 1 d . . . . .
H124 H 0.251706 0.388160 0.939259 0.052 Uiso 1 1 calc R . . . .
C125 C 0.06257(19) 0.27146(15) 0.44126(14) 0.0441(7) Uani 1 1 d . . . . .
H125 H 0.047883 0.299874 0.423606 0.053 Uiso 1 1 calc R . . . .
C126 C 0.0918(2) 0.29429(16) 0.49865(15) 0.0470(7) Uani 1 1 d . . . . .
H126 H 0.097284 0.338341 0.520744 0.056 Uiso 1 1 calc R . . . .
C127 C 0.1133(2) 0.25284(19) 0.52428(15) 0.0530(8) Uani 1 1 d . . . . .
H127 H 0.133530 0.268411 0.564074 0.064 Uiso 1 1 calc R . . . .
C128 C 0.1053(2) 0.18848(18) 0.49186(16) 0.0515(8) Uani 1 1 d . . . . .
H128 H 0.120314 0.159977 0.509356 0.062 Uiso 1 1 calc R . . . .
C129 C 0.0753(2) 0.16617(16) 0.43408(15) 0.0471(7) Uani 1 1 d . . . . .
H129 H 0.069182 0.122148 0.411629 0.056 Uiso 1 1 calc R . . . .
C130 C 0.0543(2) 0.20796(16) 0.40907(14) 0.0472(7) Uani 1 1 d . . . . .
H130 H 0.034012 0.192679 0.369293 0.057 Uiso 1 1 calc R . . . .
C131 C 0.2125(3) 0.22885(18) 0.66666(14) 0.0558(9) Uani 1 1 d . . . . .
H131 H 0.221116 0.245828 0.640206 0.067 Uiso 1 1 calc R . . . .
C132 C 0.2435(2) 0.26669(17) 0.72279(14) 0.0495(7) Uani 1 1 d . . . . .
H132 H 0.272517 0.310094 0.735039 0.059 Uiso 1 1 calc R . . . .
C133 C 0.2331(2) 0.24281(16) 0.76147(13) 0.0448(7) Uani 1 1 d . . . . .
H133 H 0.255085 0.269614 0.800372 0.054 Uiso 1 1 calc R . . . .
C134 C 0.1906(2) 0.17938(17) 0.74412(14) 0.0505(8) Uani 1 1 d . . . . .
H134 H 0.183984 0.162793 0.771136 0.061 Uiso 1 1 calc R . . . .
C135 C 0.1581(2) 0.14066(17) 0.68771(16) 0.0556(9) Uani 1 1 d . . . . .
H135 H 0.128746 0.097331 0.675518 0.067 Uiso 1 1 calc R . . . .
C136 C 0.1689(2) 0.1661(2) 0.64831(14) 0.0565(9) Uani 1 1 d . . . . .
H136 H 0.146199 0.140099 0.609253 0.068 Uiso 1 1 calc R . . . .
C137 C 0.0787(3) -0.04469(18) 0.45307(18) 0.0589(9) Uani 1 1 d . . . . .
H137 H 0.045658 -0.061894 0.414406 0.071 Uiso 1 1 calc R . . . .
C138 C 0.1492(3) 0.00584(18) 0.4738(2) 0.0764(14) Uani 1 1 d . . . . .
H138 H 0.165476 0.023653 0.449526 0.092 Uiso 1 1 calc R . . . .
C139 C 0.1969(3) 0.03114(19) 0.5298(3) 0.0878(18) Uani 1 1 d . . . . .
H139 H 0.245859 0.066565 0.544397 0.105 Uiso 1 1 calc R . . . .
C140 C 0.1721(3) 0.0039(2) 0.5651(2) 0.0754(13) Uani 1 1 d . . . . .
H140 H 0.204684 0.020322 0.603823 0.091 Uiso 1 1 calc R . . . .
C141 C 0.1005(3) -0.04669(19) 0.54283(18) 0.0588(9) Uani 1 1 d . . . . .
H141 H 0.082319 -0.065093 0.566272 0.071 Uiso 1 1 calc R . . . .
C142 C 0.0555(2) -0.07040(17) 0.48747(19) 0.0567(9) Uani 1 1 d . . . . .
H142 H 0.006586 -0.105933 0.472387 0.068 Uiso 1 1 calc R . . . .
C143 C 0.0631(3) -0.0585(2) 0.71733(16) 0.0680(12) Uani 1 1 d . . . . .
H143 H 0.004841 -0.084956 0.700044 0.082 Uiso 1 1 calc R . . . .
C144 C 0.0805(3) -0.00760(19) 0.76782(17) 0.0670(11) Uani 1 1 d . . . . .
H144 H 0.036119 0.000007 0.786560 0.080 Uiso 1 1 calc R . . . .
C145 C 0.1633(3) 0.03197(18) 0.7906(2) 0.0698(11) Uani 1 1 d . . . . .
H145 H 0.175721 0.067851 0.825179 0.084 Uiso 1 1 calc R . . . .
C146 C 0.2286(3) 0.0212(2) 0.76476(18) 0.0715(12) Uani 1 1 d . . . . .
H146 H 0.285198 0.049851 0.780674 0.086 Uiso 1 1 calc R . . . .
C147 C 0.2103(3) -0.0332(2) 0.71392(15) 0.0657(11) Uani 1 1 d . . . . .
H147 H 0.255390 -0.042300 0.695985 0.079 Uiso 1 1 calc R . . . .
C148 C 0.1284(3) -0.07222(18) 0.69102(14) 0.0544(8) Uani 1 1 d . . . . .
H148 H 0.115796 -0.108928 0.656967 0.065 Uiso 1 1 calc R . . . .
C149 C 1.03478(19) 0.46262(15) 0.67636(15) 0.0465(7) Uani 1 1 d . . . . .
H149 H 1.018795 0.489466 0.657234 0.056 Uiso 1 1 calc R . . . .
C150 C 1.0491(2) 0.48441(16) 0.73340(15) 0.0525(8) Uani 1 1 d . . . . .
H150 H 1.043026 0.526538 0.753687 0.063 Uiso 1 1 calc R . . . .
C151 C 1.0720(2) 0.44591(18) 0.76126(14) 0.0559(9) Uani 1 1 d . . . . .
H151 H 1.081771 0.461387 0.800675 0.067 Uiso 1 1 calc R . . . .
C152 C 1.0809(2) 0.38439(17) 0.73192(13) 0.0469(7) Uani 1 1 d . . . . .
H152 H 1.096766 0.357613 0.751138 0.056 Uiso 1 1 calc R . . . .
C153 C 1.06655(19) 0.36220(15) 0.67469(13) 0.0417(6) Uani 1 1 d . . . . .
H153 H 1.072338 0.320001 0.654371 0.050 Uiso 1 1 calc R . . . .
C154 C 1.0439(2) 0.40124(16) 0.64703(12) 0.0439(7) Uani 1 1 d . . . . .
H154 H 1.034416 0.385984 0.607654 0.053 Uiso 1 1 calc R . . . .
C155 C 0.9177(3) 0.4987(2) 1.00823(18) 0.0657(10) Uani 1 1 d . . . . .
H155 H 0.860526 0.497456 1.014004 0.079 Uiso 1 1 calc R . . . .
C156 C 0.9317(3) 0.5121(2) 0.96473(18) 0.0665(10) Uani 1 1 d . . . . .
H156 H 0.884823 0.520649 0.940456 0.080 Uiso 1 1 calc R . . . .
C157 C 1.0147(3) 0.5131(2) 0.95643(17) 0.0667(11) Uani 1 1 d . . . . .
H157 H 1.024988 0.521962 0.926042 0.080 Uiso 1 1 calc R . . . .
C158 C 0.5511(2) 0.00166(15) 0.46516(14) 0.0479(7) Uani 1 1 d . . . . .
H158 H 0.586366 0.002801 0.441107 0.058 Uiso 1 1 calc R . . . .
C159 C 0.5907(2) 0.00422(17) 0.51772(15) 0.0514(8) Uani 1 1 d . . . . .
H159 H 0.653263 0.007126 0.529904 0.062 Uiso 1 1 calc R . . . .
C160 C 0.5400(2) 0.00259(15) 0.55291(14) 0.0477(7) Uani 1 1 d . . . . .
H160 H 0.567397 0.004369 0.589274 0.057 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 0.0033 0.0016 '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 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1842
0 -1 0 0.1842
0 0 -1 0.2295
0 0 1 0.2295
-1 0 0 0.0843
1 0 0 0.0843
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 113.32(11) . . ?
C19 Si1 C17 113.99(10) . . ?
C19 Si1 C18 103.46(12) . . ?
C20 Si1 C17 110.83(11) . . ?
C20 Si1 C18 107.14(13) . . ?
C20 Si1 C19 107.56(13) . . ?
C17 Si2 C21 115.49(11) . . ?
C22 Si2 C17 111.09(11) . . ?
C22 Si2 C21 105.94(13) . . ?
C22 Si2 C23 109.66(14) . . ?
C23 Si2 C17 109.28(11) . . ?
C23 Si2 C21 105.10(12) . . ?
C24 Si3 C25 112.66(11) . . ?
C24 Si3 C27 112.29(12) . . ?
C26 Si3 C24 112.24(11) . . ?
C26 Si3 C25 106.85(14) . . ?
C26 Si3 C27 104.09(13) . . ?
C27 Si3 C25 108.20(13) . . ?
C24 Si4 C30 112.77(11) . . ?
C28 Si4 C24 113.20(13) . . ?
C28 Si4 C29 107.63(13) . . ?
C28 Si4 C30 105.34(14) . . ?
C29 Si4 C24 110.97(12) . . ?
C29 Si4 C30 106.50(13) . . ?
C33 Si5 C34 110.91(14) . . ?
C35 Si5 C33 115.02(11) . . ?
C35 Si5 C34 103.83(15) . . ?
C36 Si5 C33 112.25(12) . . ?
C36 Si5 C34 108.90(14) . . ?
C36 Si5 C35 105.39(14) . . ?
C33 Si6 C39 114.80(13) . . ?
C37 Si6 C33 110.84(11) . . ?
C37 Si6 C39 107.32(13) . . ?
C38 Si6 C33 110.85(12) . . ?
C38 Si6 C37 107.46(14) . . ?
C38 Si6 C39 105.16(15) . . ?
C41 Si7 C40 113.87(11) . . ?
C42 Si7 C40 111.05(11) . . ?
C42 Si7 C41 107.51(13) . . ?
C42 Si7 C43 104.84(12) . . ?
C43 Si7 C40 112.98(12) . . ?
C43 Si7 C41 106.01(12) . . ?
C40 Si8 C44 111.70(11) . . ?
C40 Si8 C45 112.89(12) . . ?
C40 Si8 C46 111.98(12) . . ?
C44 Si8 C45 104.97(14) . . ?
C44 Si8 C46 108.39(13) . . ?
C46 Si8 C45 106.51(15) . . ?
C63 Si9 C66 113.81(11) . . ?
C64 Si9 C63 111.21(10) . . ?
C64 Si9 C65 108.78(12) . . ?
C64 Si9 C66 103.83(12) . . ?
C65 Si9 C63 112.22(10) . . ?
C65 Si9 C66 106.50(11) . . ?
C63 Si10 C67 111.82(11) . . ?
C63 Si10 C68 111.75(11) . . ?
C63 Si10 C69 113.54(10) . . ?
C67 Si10 C68 108.66(12) . . ?
C67 Si10 C69 106.54(12) . . ?
C68 Si10 C69 104.08(12) . . ?
C71 Si11 C70 111.54(11) . . ?
C71 Si11 C72 104.34(12) . . ?
C71 Si11 C73 109.47(12) . . ?
C72 Si11 C70 116.10(11) . . ?
C73 Si11 C70 109.47(10) . . ?
C73 Si11 C72 105.57(12) . . ?
C74 Si12 C70 112.04(10) . . ?
C74 Si12 C76 101.80(11) . . ?
C75 Si12 C70 112.10(11) . . ?
C75 Si12 C74 110.24(11) . . ?
C75 Si12 C76 105.73(12) . . ?
C76 Si12 C70 114.31(10) . . ?
C79 Si13 C81 113.49(11) . . ?
C79 Si13 C82 113.01(11) . . ?
C80 Si13 C79 111.50(11) . . ?
C80 Si13 C81 107.18(12) . . ?
C80 Si13 C82 103.95(12) . . ?
C81 Si13 C82 107.08(13) . . ?
C79 Si14 C84 113.63(12) . . ?
C83 Si14 C79 112.58(12) . . ?
C83 Si14 C84 106.13(15) . . ?
C83 Si14 C85 107.11(13) . . ?
C85 Si14 C79 111.24(11) . . ?
C85 Si14 C84 105.65(14) . . ?
C86 Si15 C87 110.54(14) . . ?
C86 Si15 C88 114.34(13) . . ?
C86 Si15 C89 111.78(13) . . ?
C88 Si15 C87 104.56(18) . . ?
C88 Si15 C89 106.21(16) . . ?
C89 Si15 C87 109.03(17) . . ?
C86 Si16 C91 114.23(11) . . ?
C86 Si16 C92 111.94(12) . . ?
C90 Si16 C86 111.52(12) . . ?
C90 Si16 C91 106.27(14) . . ?
C90 Si16 C92 109.16(13) . . ?
C92 Si16 C91 103.23(14) . . ?
C16 Al1 N1 101.17(8) . . ?
C16 Al1 C17 110.91(9) . . ?
C16 Al1 C24 115.88(9) . . ?
C17 Al1 N1 102.05(8) . . ?
C24 Al1 N1 103.28(8) . . ?
C24 Al1 C17 120.13(9) . . ?
C32 Al2 N3 101.66(8) . . ?
C32 Al2 C33 110.62(10) . . ?
C32 Al2 C40 114.00(10) . . ?
C33 Al2 N3 102.59(8) . . ?
C40 Al2 N3 103.67(8) . . ?
C40 Al2 C33 121.26(10) . . ?
C62 Al3 N2 98.85(8) . . ?
C62 Al3 C63 115.10(9) . . ?
C62 Al3 C70 113.30(9) . . ?
C63 Al3 N2 103.76(8) . . ?
C63 Al3 C70 118.34(9) . . ?
C70 Al3 N2 104.12(8) . . ?
C78 Al4 N4 100.13(8) . . ?
C78 Al4 C79 112.29(9) . . ?
C78 Al4 C86 114.82(10) . . ?
C79 Al4 N4 102.47(8) . . ?
C79 Al4 C86 119.80(9) . . ?
C86 Al4 N4 103.87(8) . . ?
C93 N1 Al1 121.74(14) . . ?
C93 N1 C96 116.28(18) . . ?
C96 N1 Al1 121.96(14) . . ?
C94 N2 Al3 122.05(14) . . ?
C94 N2 C95 116.42(17) . . ?
C95 N2 Al3 121.43(14) . . ?
C97 N3 Al2 122.29(14) . . ?
C97 N3 C100 116.74(18) . . ?
C100 N3 Al2 120.87(14) . . ?
C98 N4 Al4 123.98(14) . . ?
C98 N4 C99 117.11(18) . . ?
C99 N4 Al4 118.91(14) . . ?
C2 C1 C14 117.84(19) . . ?
C2 C1 C15 118.98(19) . . ?
C14 C1 C15 123.14(19) . . ?
C1 C2 C3 123.24(18) . . ?
C11 C2 C1 121.65(19) . . ?
C11 C2 C3 115.10(18) . . ?
C2 C3 H3 108.0 . . ?
C2 C3 C4 108.09(17) . . ?
C2 C3 C49 109.57(16) . . ?
C4 C3 H3 108.0 . . ?
C4 C3 C49 114.84(16) . . ?
C49 C3 H3 108.0 . . ?
C5 C4 C3 123.02(19) . . ?
C5 C4 C9 119.22(19) . . ?
C9 C4 C3 117.75(18) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 118.41(19) . . ?
C7 C8 C31 122.46(19) . . ?
C9 C8 C31 118.95(19) . . ?
C4 C9 C10 115.44(18) . . ?
C8 C9 C4 121.23(19) . . ?
C8 C9 C10 123.27(18) . . ?
C9 C10 H10 108.1 . . ?
C9 C10 C11 108.42(16) . . ?
C9 C10 C56 108.55(16) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C56 115.25(16) . . ?
C56 C10 H10 108.1 . . ?
C2 C11 C10 118.14(18) . . ?
C12 C11 C2 119.07(19) . . ?
C12 C11 C10 122.74(19) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.5 . . ?
C1 C14 H14 119.7 . . ?
C13 C14 C1 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C1 C15 H15 115.0 . . ?
C16 C15 C1 130.0(2) . . ?
C16 C15 H15 115.0 . . ?
Al1 C16 H16 116.3 . . ?
C15 C16 Al1 127.33(17) . . ?
C15 C16 H16 116.3 . . ?
Si1 C17 Si2 113.61(11) . . ?
Si1 C17 Al1 114.79(10) . . ?
Si1 C17 H17 105.6 . . ?
Si2 C17 Al1 110.81(10) . . ?
Si2 C17 H17 105.6 . . ?
Al1 C17 H17 105.6 . . ?
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 113.70(11) . . ?
Si3 C24 Al1 115.45(11) . . ?
Si3 C24 H24 100.9 . . ?
Si4 C24 Al1 120.27(11) . . ?
Si4 C24 H24 100.9 . . ?
Al1 C24 H24 100.9 . . ?
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 115.2 . . ?
C32 C31 C8 129.7(2) . . ?
C32 C31 H31 115.2 . . ?
Al2 C32 H32 116.1 . . ?
C31 C32 Al2 127.88(17) . . ?
C31 C32 H32 116.1 . . ?
Si5 C33 Al2 113.95(12) . . ?
Si5 C33 H33 106.6 . . ?
Si6 C33 Si5 113.20(12) . . ?
Si6 C33 Al2 109.30(11) . . ?
Si6 C33 H33 106.6 . . ?
Al2 C33 H33 106.6 . . ?
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 Al2 114.94(11) . . ?
Si7 C40 H40 101.1 . . ?
Si8 C40 Si7 116.11(12) . . ?
Si8 C40 Al2 118.06(11) . . ?
Si8 C40 H40 101.1 . . ?
Al2 C40 H40 101.1 . . ?
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 C61 119.66(18) . . ?
C60 C47 C48 118.10(19) . . ?
C60 C47 C61 122.17(19) . . ?
C47 C48 C49 123.26(18) . . ?
C57 C48 C47 121.52(18) . . ?
C57 C48 C49 115.16(18) . . ?
C3 C49 H49 108.1 . . ?
C48 C49 C3 108.58(16) . . ?
C48 C49 H49 108.1 . . ?
C48 C49 C50 109.11(16) . . ?
C50 C49 C3 114.68(16) . . ?
C50 C49 H49 108.1 . . ?
C51 C50 C49 123.03(19) . . ?
C51 C50 C55 118.87(19) . . ?
C55 C50 C49 118.05(18) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(2) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(2) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C77 122.67(19) . . ?
C55 C54 C53 117.81(19) . . ?
C55 C54 C77 119.51(18) . . ?
C50 C55 C56 114.94(18) . . ?
C54 C55 C50 121.92(19) . . ?
C54 C55 C56 123.09(18) . . ?
C10 C56 H56 108.1 . . ?
C55 C56 C10 109.22(16) . . ?
C55 C56 H56 108.1 . . ?
C55 C56 C57 108.58(17) . . ?
C57 C56 C10 114.68(16) . . ?
C57 C56 H56 108.1 . . ?
C48 C57 C56 118.07(18) . . ?
C58 C57 C48 119.23(19) . . ?
C58 C57 C56 122.70(18) . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 119.98(19) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.39(19) . . ?
C60 C59 H59 119.8 . . ?
C47 C60 H60 119.6 . . ?
C59 C60 C47 120.7(2) . . ?
C59 C60 H60 119.6 . . ?
C47 C61 H61 115.6 . . ?
C62 C61 C47 128.73(19) . . ?
C62 C61 H61 115.6 . . ?
Al3 C62 H62 116.1 . . ?
C61 C62 Al3 127.77(16) . . ?
C61 C62 H62 116.1 . . ?
Si9 C63 Al3 115.47(11) . . ?
Si9 C63 H63 101.9 . . ?
Si10 C63 Si9 115.59(11) . . ?
Si10 C63 Al3 116.54(11) . . ?
Si10 C63 H63 101.9 . . ?
Al3 C63 H63 101.9 . . ?
Si9 C64 H64A 109.5 . . ?
Si9 C64 H64B 109.5 . . ?
Si9 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si9 C65 H65A 109.5 . . ?
Si9 C65 H65B 109.5 . . ?
Si9 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
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 . . ?
Si10 C67 H67A 109.5 . . ?
Si10 C67 H67B 109.5 . . ?
Si10 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si10 C68 H68A 109.5 . . ?
Si10 C68 H68B 109.5 . . ?
Si10 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 . . ?
Si11 C70 Si12 112.21(10) . . ?
Si11 C70 Al3 108.93(10) . . ?
Si11 C70 H70 107.1 . . ?
Si12 C70 Al3 113.97(11) . . ?
Si12 C70 H70 107.1 . . ?
Al3 C70 H70 107.1 . . ?
Si11 C71 H71A 109.5 . . ?
Si11 C71 H71B 109.5 . . ?
Si11 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si11 C72 H72A 109.5 . . ?
Si11 C72 H72B 109.5 . . ?
Si11 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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 . . ?
Si12 C74 H74A 109.5 . . ?
Si12 C74 H74B 109.5 . . ?
Si12 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si12 C75 H75A 109.5 . . ?
Si12 C75 H75B 109.5 . . ?
Si12 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 . . ?
C54 C77 H77 115.7 . . ?
C78 C77 C54 128.7(2) . . ?
C78 C77 H77 115.7 . . ?
Al4 C78 H78 115.8 . . ?
C77 C78 Al4 128.44(17) . . ?
C77 C78 H78 115.8 . . ?
Si13 C79 Al4 116.46(11) . . ?
Si13 C79 H79 101.0 . . ?
Si14 C79 Si13 114.57(11) . . ?
Si14 C79 Al4 118.36(11) . . ?
Si14 C79 H79 101.0 . . ?
Al4 C79 H79 101.0 . . ?
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 Al4 110.66(11) . . ?
Si15 C86 H86 106.2 . . ?
Si16 C86 Si15 113.17(11) . . ?
Si16 C86 Al4 113.83(11) . . ?
Si16 C86 H86 106.2 . . ?
Al4 C86 H86 106.2 . . ?
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 . . ?
N1 C93 H93 118.9 . . ?
N1 C93 C94 122.29(19) . . ?
C94 C93 H93 118.9 . . ?
N2 C94 C93 121.59(19) . . ?
N2 C94 H94 119.2 . . ?
C93 C94 H94 119.2 . . ?
N2 C95 H95 119.1 . . ?
N2 C95 C96 121.89(19) . . ?
C96 C95 H95 119.1 . . ?
N1 C96 C95 121.39(19) . . ?
N1 C96 H96 119.3 . . ?
C95 C96 H96 119.3 . . ?
N3 C97 H97 119.1 . . ?
N3 C97 C98 121.8(2) . . ?
C98 C97 H97 119.1 . . ?
N4 C98 C97 121.5(2) . . ?
N4 C98 H98 119.3 . . ?
C97 C98 H98 119.3 . . ?
N4 C99 H99 119.3 . . ?
N4 C99 C100 121.4(2) . . ?
C100 C99 H99 119.3 . . ?
N3 C100 C99 121.4(2) . . ?
N3 C100 H100 119.3 . . ?
C99 C100 H100 119.3 . . ?
C102 C101 H101 119.8 . . ?
C102 C101 C106 120.4(3) . . ?
C106 C101 H101 119.8 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0(3) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0(3) . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0(3) . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.2 . . ?
C104 C105 C106 119.5(3) . . ?
C106 C105 H105 120.2 . . ?
C101 C106 C105 120.0(3) . . ?
C101 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C108 C107 H107 119.4 . . ?
C108 C107 C112 121.2(3) . . ?
C112 C107 H107 119.4 . . ?
C107 C108 H108 120.2 . . ?
C107 C108 C109 119.6(3) . . ?
C109 C108 H108 120.2 . . ?
C108 C109 H109 120.3 . . ?
C108 C109 C110 119.4(3) . . ?
C110 C109 H109 120.3 . . ?
C109 C110 H110 119.8 . . ?
C111 C110 C109 120.4(3) . . ?
C111 C110 H110 119.8 . . ?
C110 C111 H111 120.1 . . ?
C112 C111 C110 119.9(3) . . ?
C112 C111 H111 120.1 . . ?
C107 C112 H112 120.3 . . ?
C111 C112 C107 119.5(3) . . ?
C111 C112 H112 120.3 . . ?
C114 C113 H113 120.2 . . ?
C114 C113 C118 119.7(3) . . ?
C118 C113 H113 120.2 . . ?
C113 C114 H114 119.5 . . ?
C113 C114 C115 120.9(3) . . ?
C115 C114 H114 119.5 . . ?
C114 C115 H115 120.1 . . ?
C114 C115 C116 119.7(3) . . ?
C116 C115 H115 120.1 . . ?
C115 C116 H116 120.1 . . ?
C117 C116 C115 119.8(3) . . ?
C117 C116 H116 120.1 . . ?
C116 C117 H117 119.6 . . ?
C116 C117 C118 120.7(3) . . ?
C118 C117 H117 119.6 . . ?
C113 C118 H118 120.4 . . ?
C117 C118 C113 119.1(3) . . ?
C117 C118 H118 120.4 . . ?
C120 C119 H119 119.8 . . ?
C124 C119 H119 119.8 . . ?
C124 C119 C120 120.3(3) . . ?
C119 C120 H120 119.9 . . ?
C121 C120 C119 120.2(3) . . ?
C121 C120 H120 119.9 . . ?
C120 C121 H121 120.2 . . ?
C120 C121 C122 119.6(4) . . ?
C122 C121 H121 120.2 . . ?
C121 C122 H122 119.8 . . ?
C121 C122 C123 120.5(4) . . ?
C123 C122 H122 119.8 . . ?
C122 C123 H123 120.6 . . ?
C124 C123 C122 118.9(4) . . ?
C124 C123 H123 120.6 . . ?
C119 C124 H124 119.8 . . ?
C123 C124 C119 120.4(3) . . ?
C123 C124 H124 119.8 . . ?
C126 C125 H125 119.7 . . ?
C126 C125 C130 120.6(3) . . ?
C130 C125 H125 119.7 . . ?
C125 C126 H126 120.2 . . ?
C125 C126 C127 119.6(3) . . ?
C127 C126 H126 120.2 . . ?
C126 C127 H127 120.0 . . ?
C126 C127 C128 120.0(3) . . ?
C128 C127 H127 120.0 . . ?
C127 C128 H128 120.2 . . ?
C129 C128 C127 119.6(3) . . ?
C129 C128 H128 120.2 . . ?
C128 C129 H129 120.1 . . ?
C130 C129 C128 119.8(3) . . ?
C130 C129 H129 120.1 . . ?
C125 C130 C129 120.4(3) . . ?
C125 C130 H130 119.8 . . ?
C129 C130 H130 119.8 . . ?
C132 C131 H131 119.9 . . ?
C132 C131 C136 120.2(3) . . ?
C136 C131 H131 119.9 . . ?
C131 C132 H132 119.6 . . ?
C133 C132 C131 120.7(3) . . ?
C133 C132 H132 119.6 . . ?
C132 C133 H133 119.9 . . ?
C132 C133 C134 120.2(3) . . ?
C134 C133 H133 119.9 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 119.9(3) . . ?
C135 C134 H134 120.0 . . ?
C134 C135 H135 120.4 . . ?
C134 C135 C136 119.2(3) . . ?
C136 C135 H135 120.4 . . ?
C131 C136 C135 119.8(3) . . ?
C131 C136 H136 120.1 . . ?
C135 C136 H136 120.1 . . ?
C138 C137 H137 120.0 . . ?
C142 C137 H137 120.0 . . ?
C142 C137 C138 120.1(4) . . ?
C137 C138 H138 119.9 . . ?
C137 C138 C139 120.2(4) . . ?
C139 C138 H138 119.9 . . ?
C138 C139 H139 120.4 . . ?
C138 C139 C140 119.1(4) . . ?
C140 C139 H139 120.4 . . ?
C139 C140 H140 120.5 . . ?
C141 C140 C139 119.0(4) . . ?
C141 C140 H140 120.5 . . ?
C140 C141 H141 120.0 . . ?
C142 C141 C140 120.0(4) . . ?
C142 C141 H141 120.0 . . ?
C137 C142 H142 119.2 . . ?
C141 C142 C137 121.5(4) . . ?
C141 C142 H142 119.2 . . ?
C144 C143 H143 119.3 . . ?
C144 C143 C148 121.4(4) . . ?
C148 C143 H143 119.3 . . ?
C143 C144 H144 120.8 . . ?
C145 C144 C143 118.4(4) . . ?
C145 C144 H144 120.8 . . ?
C144 C145 H145 119.1 . . ?
C146 C145 C144 121.7(4) . . ?
C146 C145 H145 119.1 . . ?
C145 C146 H146 120.6 . . ?
C145 C146 C147 118.8(4) . . ?
C147 C146 H146 120.6 . . ?
C146 C147 H147 120.1 . . ?
C148 C147 C146 119.7(4) . . ?
C148 C147 H147 120.1 . . ?
C143 C148 H148 120.1 . . ?
C147 C148 C143 119.8(3) . . ?
C147 C148 H148 120.1 . . ?
C150 C149 H149 120.3 . . ?
C150 C149 C154 119.5(3) . . ?
C154 C149 H149 120.3 . . ?
C149 C150 H150 119.7 . . ?
C151 C150 C149 120.6(3) . . ?
C151 C150 H150 119.7 . . ?
C150 C151 H151 120.0 . . ?
C150 C151 C152 120.0(3) . . ?
C152 C151 H151 120.0 . . ?
C151 C152 H152 120.1 . . ?
C153 C152 C151 119.7(3) . . ?
C153 C152 H152 120.1 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 C152 120.0(3) . . ?
C154 C153 H153 120.0 . . ?
C149 C154 H154 119.9 . . ?
C153 C154 C149 120.3(3) . . ?
C153 C154 H154 119.9 . . ?
C156 C155 H155 119.7 . . ?
C156 C155 C157 120.5(4) . 2_767 ?
C157 C155 H155 119.7 2_767 . ?
C155 C156 H156 120.4 . . ?
C155 C156 C157 119.2(4) . . ?
C157 C156 H156 120.4 . . ?
C155 C157 C156 120.3(4) 2_767 . ?
C155 C157 H157 119.9 2_767 . ?
C156 C157 H157 119.9 . . ?
C159 C158 H158 119.9 . . ?
C159 C158 C160 120.2(3) . 2_656 ?
C160 C158 H158 119.9 2_656 . ?
C158 C159 H159 119.9 . . ?
C158 C159 C160 120.2(3) . . ?
C160 C159 H159 119.9 . . ?
C158 C160 H160 120.2 2_656 . ?
C159 C160 C158 119.6(3) . 2_656 ?
C159 C160 H160 120.2 . . ?
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 1.879(2) . ?
Si1 C18 1.880(3) . ?
Si1 C19 1.877(3) . ?
Si1 C20 1.874(3) . ?
Si2 C17 1.880(2) . ?
Si2 C21 1.881(3) . ?
Si2 C22 1.874(3) . ?
Si2 C23 1.878(3) . ?
Si3 C24 1.875(2) . ?
Si3 C25 1.879(3) . ?
Si3 C26 1.874(3) . ?
Si3 C27 1.878(3) . ?
Si4 C24 1.881(2) . ?
Si4 C28 1.873(3) . ?
Si4 C29 1.879(3) . ?
Si4 C30 1.886(3) . ?
Si5 C33 1.882(2) . ?
Si5 C34 1.886(3) . ?
Si5 C35 1.880(3) . ?
Si5 C36 1.869(3) . ?
Si6 C33 1.878(2) . ?
Si6 C37 1.876(3) . ?
Si6 C38 1.873(3) . ?
Si6 C39 1.885(3) . ?
Si7 C40 1.881(2) . ?
Si7 C41 1.880(3) . ?
Si7 C42 1.874(3) . ?
Si7 C43 1.878(3) . ?
Si8 C40 1.868(2) . ?
Si8 C44 1.876(3) . ?
Si8 C45 1.883(3) . ?
Si8 C46 1.881(3) . ?
Si9 C63 1.881(2) . ?
Si9 C64 1.879(2) . ?
Si9 C65 1.879(2) . ?
Si9 C66 1.882(3) . ?
Si10 C63 1.867(2) . ?
Si10 C67 1.876(2) . ?
Si10 C68 1.879(2) . ?
Si10 C69 1.883(3) . ?
Si11 C70 1.881(2) . ?
Si11 C71 1.874(3) . ?
Si11 C72 1.878(2) . ?
Si11 C73 1.876(2) . ?
Si12 C70 1.883(2) . ?
Si12 C74 1.879(2) . ?
Si12 C75 1.874(2) . ?
Si12 C76 1.882(2) . ?
Si13 C79 1.879(2) . ?
Si13 C80 1.876(2) . ?
Si13 C81 1.879(3) . ?
Si13 C82 1.881(3) . ?
Si14 C79 1.876(2) . ?
Si14 C83 1.869(3) . ?
Si14 C84 1.884(3) . ?
Si14 C85 1.874(3) . ?
Si15 C86 1.878(2) . ?
Si15 C87 1.887(4) . ?
Si15 C88 1.884(3) . ?
Si15 C89 1.885(3) . ?
Si16 C86 1.874(2) . ?
Si16 C90 1.869(3) . ?
Si16 C91 1.883(3) . ?
Si16 C92 1.878(3) . ?
Al1 N1 2.1185(18) . ?
Al1 C16 1.988(2) . ?
Al1 C17 2.010(2) . ?
Al1 C24 1.997(2) . ?
Al2 N3 2.1160(18) . ?
Al2 C32 1.980(2) . ?
Al2 C33 2.001(2) . ?
Al2 C40 1.996(2) . ?
Al3 N2 2.1173(18) . ?
Al3 C62 1.986(2) . ?
Al3 C63 2.000(2) . ?
Al3 C70 2.004(2) . ?
Al4 N4 2.1078(18) . ?
Al4 C78 1.983(2) . ?
Al4 C79 1.996(2) . ?
Al4 C86 1.998(2) . ?
N1 C93 1.338(3) . ?
N1 C96 1.349(3) . ?
N2 C94 1.339(3) . ?
N2 C95 1.347(3) . ?
N3 C97 1.341(3) . ?
N3 C100 1.348(3) . ?
N4 C98 1.337(3) . ?
N4 C99 1.346(3) . ?
C1 C2 1.402(3) . ?
C1 C14 1.403(3) . ?
C1 C15 1.478(3) . ?
C2 C3 1.510(3) . ?
C2 C11 1.400(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.522(3) . ?
C3 C49 1.613(3) . ?
C4 C5 1.385(3) . ?
C4 C9 1.401(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(3) . ?
C8 C9 1.401(3) . ?
C8 C31 1.478(3) . ?
C9 C10 1.506(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.519(3) . ?
C10 C56 1.613(3) . ?
C11 C12 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.338(3) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.335(3) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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 H40 1.0000 . ?
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 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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 C48 1.404(3) . ?
C47 C60 1.402(3) . ?
C47 C61 1.480(3) . ?
C48 C49 1.506(3) . ?
C48 C57 1.396(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.520(3) . ?
C50 C51 1.391(3) . ?
C50 C55 1.401(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(3) . ?
C54 C55 1.399(3) . ?
C54 C77 1.484(3) . ?
C55 C56 1.509(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.522(3) . ?
C57 C58 1.393(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.397(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(3) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.342(3) . ?
C62 H62 0.9500 . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
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 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
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 H77 0.9500 . ?
C77 C78 1.335(3) . ?
C78 H78 0.9500 . ?
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 1.386(3) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C95 C96 1.388(3) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C97 C98 1.393(3) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C99 C100 1.392(3) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.371(4) . ?
C101 C106 1.376(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.380(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.381(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.382(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.387(5) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.364(5) . ?
C107 C112 1.380(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.369(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.391(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.372(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.363(5) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C113 C114 1.373(5) . ?
C113 C118 1.391(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.374(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.382(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.372(5) . ?
C117 H117 0.9500 . ?
C117 C118 1.388(4) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C119 C120 1.377(5) . ?
C119 C124 1.363(4) . ?
C120 H120 0.9500 . ?
C120 C121 1.347(6) . ?
C121 H121 0.9500 . ?
C121 C122 1.377(7) . ?
C122 H122 0.9500 . ?
C122 C123 1.386(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.361(5) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C125 C126 1.370(5) . ?
C125 C130 1.371(5) . ?
C126 H126 0.9500 . ?
C126 C127 1.384(5) . ?
C127 H127 0.9500 . ?
C127 C128 1.389(5) . ?
C128 H128 0.9500 . ?
C128 C129 1.380(5) . ?
C129 H129 0.9500 . ?
C129 C130 1.378(5) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C131 C132 1.366(5) . ?
C131 C136 1.379(6) . ?
C132 H132 0.9500 . ?
C132 C133 1.366(4) . ?
C133 H133 0.9500 . ?
C133 C134 1.391(5) . ?
C134 H134 0.9500 . ?
C134 C135 1.377(5) . ?
C135 H135 0.9500 . ?
C135 C136 1.409(5) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C137 C138 1.362(6) . ?
C137 C142 1.353(5) . ?
C138 H138 0.9500 . ?
C138 C139 1.374(7) . ?
C139 H139 0.9500 . ?
C139 C140 1.409(8) . ?
C140 H140 0.9500 . ?
C140 C141 1.371(6) . ?
C141 H141 0.9500 . ?
C141 C142 1.352(6) . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?
C143 C144 1.371(5) . ?
C143 C148 1.383(5) . ?
C144 H144 0.9500 . ?
C144 C145 1.367(6) . ?
C145 H145 0.9500 . ?
C145 C146 1.367(6) . ?
C146 H146 0.9500 . ?
C146 C147 1.415(6) . ?
C147 H147 0.9500 . ?
C147 C148 1.351(5) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C149 C150 1.375(5) . ?
C149 C154 1.384(5) . ?
C150 H150 0.9500 . ?
C150 C151 1.370(6) . ?
C151 H151 0.9500 . ?
C151 C152 1.386(5) . ?
C152 H152 0.9500 . ?
C152 C153 1.379(4) . ?
C153 H153 0.9500 . ?
C153 C154 1.377(5) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
C155 C156 1.364(6) . ?
C155 C157 1.368(6) 2_767 ?
C156 H156 0.9500 . ?
C156 C157 1.379(6) . ?
C157 H157 0.9500 . ?
C158 H158 0.9500 . ?
C158 C159 1.373(5) . ?
C158 C160 1.385(5) 2_656 ?
C159 H159 0.9500 . ?
C159 C160 1.380(5) . ?
C160 H160 0.9500 . ?
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
Al1 N1 C93 C94 178.10(16) . . . . ?
Al1 N1 C96 C95 -175.79(15) . . . . ?
Al2 N3 C97 C98 173.85(16) . . . . ?
Al2 N3 C100 C99 -172.73(15) . . . . ?
Al3 N2 C94 C93 -172.96(15) . . . . ?
Al3 N2 C95 C96 175.30(15) . . . . ?
Al4 N4 C98 C97 -176.63(16) . . . . ?
Al4 N4 C99 C100 177.82(15) . . . . ?
N1 C93 C94 N2 -2.6(3) . . . . ?
N2 C95 C96 N1 -2.3(3) . . . . ?
N3 C97 C98 N4 -1.0(3) . . . . ?
N4 C99 C100 N3 -1.4(3) . . . . ?
C1 C2 C3 C4 134.7(2) . . . . ?
C1 C2 C3 C49 -99.5(2) . . . . ?
C1 C2 C11 C10 179.81(19) . . . . ?
C1 C2 C11 C12 -2.6(3) . . . . ?
C1 C15 C16 Al1 173.62(17) . . . . ?
C2 C1 C14 C13 -3.9(3) . . . . ?
C2 C1 C15 C16 -154.8(2) . . . . ?
C2 C3 C4 C5 -132.2(2) . . . . ?
C2 C3 C4 C9 47.0(2) . . . . ?
C2 C3 C49 C48 -129.76(17) . . . . ?
C2 C3 C49 C50 -7.5(2) . . . . ?
C2 C11 C12 C13 -0.5(3) . . . . ?
C3 C2 C11 C10 0.9(3) . . . . ?
C3 C2 C11 C12 178.47(19) . . . . ?
C3 C4 C5 C6 -179.6(2) . . . . ?
C3 C4 C9 C8 176.80(19) . . . . ?
C3 C4 C9 C10 -0.3(3) . . . . ?
C3 C49 C50 C51 105.6(2) . . . . ?
C3 C49 C50 C55 -76.9(2) . . . . ?
C4 C3 C49 C48 -7.9(2) . . . . ?
C4 C3 C49 C50 114.39(19) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C4 C9 C10 C11 -45.3(2) . . . . ?
C4 C9 C10 C56 80.5(2) . . . . ?
C5 C4 C9 C8 -4.0(3) . . . . ?
C5 C4 C9 C10 178.92(19) . . . . ?
C5 C6 C7 C8 -2.4(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C31 174.7(2) . . . . ?
C7 C8 C9 C4 3.6(3) . . . . ?
C7 C8 C9 C10 -179.6(2) . . . . ?
C7 C8 C31 C32 28.2(4) . . . . ?
C8 C9 C10 C11 137.7(2) . . . . ?
C8 C9 C10 C56 -96.4(2) . . . . ?
C8 C31 C32 Al2 -178.69(18) . . . . ?
C9 C4 C5 C6 1.2(3) . . . . ?
C9 C8 C31 C32 -156.8(2) . . . . ?
C9 C10 C11 C2 45.9(2) . . . . ?
C9 C10 C11 C12 -131.6(2) . . . . ?
C9 C10 C56 C55 -129.88(17) . . . . ?
C9 C10 C56 C57 -7.8(2) . . . . ?
C10 C11 C12 C13 177.0(2) . . . . ?
C10 C56 C57 C48 -76.1(2) . . . . ?
C10 C56 C57 C58 103.8(2) . . . . ?
C11 C2 C3 C4 -46.4(2) . . . . ?
C11 C2 C3 C49 79.4(2) . . . . ?
C11 C10 C56 C55 -8.1(2) . . . . ?
C11 C10 C56 C57 114.01(19) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C13 C14 C1 1.0(3) . . . . ?
C14 C1 C2 C3 -176.44(19) . . . . ?
C14 C1 C2 C11 4.7(3) . . . . ?
C14 C1 C15 C16 27.7(4) . . . . ?
C15 C1 C2 C3 5.9(3) . . . . ?
C15 C1 C2 C11 -172.87(19) . . . . ?
C15 C1 C14 C13 173.6(2) . . . . ?
C18 Si1 C17 Si2 -70.31(16) . . . . ?
C18 Si1 C17 Al1 160.71(13) . . . . ?
C19 Si1 C17 Si2 171.71(12) . . . . ?
C19 Si1 C17 Al1 42.72(15) . . . . ?
C20 Si1 C17 Si2 50.19(15) . . . . ?
C20 Si1 C17 Al1 -78.79(14) . . . . ?
C21 Si2 C17 Si1 33.41(17) . . . . ?
C21 Si2 C17 Al1 164.39(12) . . . . ?
C22 Si2 C17 Si1 -87.27(15) . . . . ?
C22 Si2 C17 Al1 43.71(15) . . . . ?
C23 Si2 C17 Si1 151.60(12) . . . . ?
C23 Si2 C17 Al1 -77.42(14) . . . . ?
C25 Si3 C24 Si4 80.04(16) . . . . ?
C25 Si3 C24 Al1 -64.90(17) . . . . ?
C26 Si3 C24 Si4 -159.30(12) . . . . ?
C26 Si3 C24 Al1 55.77(15) . . . . ?
C27 Si3 C24 Si4 -42.44(16) . . . . ?
C27 Si3 C24 Al1 172.63(12) . . . . ?
C28 Si4 C24 Si3 -41.01(16) . . . . ?
C28 Si4 C24 Al1 102.08(14) . . . . ?
C29 Si4 C24 Si3 80.13(15) . . . . ?
C29 Si4 C24 Al1 -136.78(13) . . . . ?
C30 Si4 C24 Si3 -160.48(13) . . . . ?
C30 Si4 C24 Al1 -17.39(17) . . . . ?
C31 C8 C9 C4 -171.63(19) . . . . ?
C31 C8 C9 C10 5.2(3) . . . . ?
C34 Si5 C33 Si6 -74.92(17) . . . . ?
C34 Si5 C33 Al2 159.36(14) . . . . ?
C35 Si5 C33 Si6 167.65(14) . . . . ?
C35 Si5 C33 Al2 41.92(17) . . . . ?
C36 Si5 C33 Si6 47.15(17) . . . . ?
C36 Si5 C33 Al2 -78.57(15) . . . . ?
C37 Si6 C33 Si5 -86.03(15) . . . . ?
C37 Si6 C33 Al2 42.14(16) . . . . ?
C38 Si6 C33 Si5 154.72(15) . . . . ?
C38 Si6 C33 Al2 -77.11(16) . . . . ?
C39 Si6 C33 Si5 35.75(18) . . . . ?
C39 Si6 C33 Al2 163.93(13) . . . . ?
C41 Si7 C40 Si8 85.68(14) . . . . ?
C41 Si7 C40 Al2 -57.99(15) . . . . ?
C42 Si7 C40 Si8 -152.80(13) . . . . ?
C42 Si7 C40 Al2 63.53(15) . . . . ?
C43 Si7 C40 Si8 -35.34(16) . . . . ?
C43 Si7 C40 Al2 -179.00(12) . . . . ?
C44 Si8 C40 Si7 77.15(16) . . . . ?
C44 Si8 C40 Al2 -140.35(14) . . . . ?
C45 Si8 C40 Si7 -164.83(13) . . . . ?
C45 Si8 C40 Al2 -22.34(18) . . . . ?
C46 Si8 C40 Si7 -44.63(17) . . . . ?
C46 Si8 C40 Al2 97.86(16) . . . . ?
C47 C48 C49 C3 -96.3(2) . . . . ?
C47 C48 C49 C50 138.1(2) . . . . ?
C47 C48 C57 C56 177.05(18) . . . . ?
C47 C48 C57 C58 -2.8(3) . . . . ?
C47 C61 C62 Al3 -179.71(16) . . . . ?
C48 C47 C60 C59 -0.1(3) . . . . ?
C48 C47 C61 C62 -152.2(2) . . . . ?
C48 C49 C50 C51 -132.4(2) . . . . ?
C48 C49 C50 C55 45.1(2) . . . . ?
C48 C57 C58 C59 1.6(3) . . . . ?
C49 C3 C4 C5 105.2(2) . . . . ?
C49 C3 C4 C9 -75.7(2) . . . . ?
C49 C48 C57 C56 0.1(3) . . . . ?
C49 C48 C57 C58 -179.78(18) . . . . ?
C49 C50 C51 C52 178.2(2) . . . . ?
C49 C50 C55 C54 178.93(19) . . . . ?
C49 C50 C55 C56 1.5(3) . . . . ?
C50 C51 C52 C53 1.3(4) . . . . ?
C50 C55 C56 C10 79.6(2) . . . . ?
C50 C55 C56 C57 -46.1(2) . . . . ?
C51 C50 C55 C54 -3.4(3) . . . . ?
C51 C50 C55 C56 179.08(19) . . . . ?
C51 C52 C53 C54 -0.7(4) . . . . ?
C52 C53 C54 C55 -1.9(3) . . . . ?
C52 C53 C54 C77 177.2(2) . . . . ?
C53 C54 C55 C50 4.0(3) . . . . ?
C53 C54 C55 C56 -178.7(2) . . . . ?
C53 C54 C77 C78 28.6(4) . . . . ?
C54 C55 C56 C10 -97.8(2) . . . . ?
C54 C55 C56 C57 136.4(2) . . . . ?
C54 C77 C78 Al4 168.31(17) . . . . ?
C55 C50 C51 C52 0.7(3) . . . . ?
C55 C54 C77 C78 -152.3(2) . . . . ?
C55 C56 C57 C48 46.4(2) . . . . ?
C55 C56 C57 C58 -133.8(2) . . . . ?
C56 C10 C11 C2 -75.9(2) . . . . ?
C56 C10 C11 C12 106.6(2) . . . . ?
C56 C57 C58 C59 -178.20(19) . . . . ?
C57 C48 C49 C3 80.6(2) . . . . ?
C57 C48 C49 C50 -45.0(2) . . . . ?
C57 C58 C59 C60 0.2(3) . . . . ?
C58 C59 C60 C47 -1.0(3) . . . . ?
C60 C47 C48 C49 178.77(19) . . . . ?
C60 C47 C48 C57 2.0(3) . . . . ?
C60 C47 C61 C62 31.0(3) . . . . ?
C61 C47 C48 C49 1.9(3) . . . . ?
C61 C47 C48 C57 -174.85(19) . . . . ?
C61 C47 C60 C59 176.7(2) . . . . ?
C64 Si9 C63 Si10 153.11(12) . . . . ?
C64 Si9 C63 Al3 -65.90(14) . . . . ?
C65 Si9 C63 Si10 -84.78(14) . . . . ?
C65 Si9 C63 Al3 56.20(15) . . . . ?
C66 Si9 C63 Si10 36.27(16) . . . . ?
C66 Si9 C63 Al3 177.25(11) . . . . ?
C67 Si10 C63 Si9 49.43(16) . . . . ?
C67 Si10 C63 Al3 -91.13(14) . . . . ?
C68 Si10 C63 Si9 -72.62(15) . . . . ?
C68 Si10 C63 Al3 146.82(12) . . . . ?
C69 Si10 C63 Si9 170.02(12) . . . . ?
C69 Si10 C63 Al3 29.46(16) . . . . ?
C71 Si11 C70 Si12 -149.98(12) . . . . ?
C71 Si11 C70 Al3 82.88(13) . . . . ?
C72 Si11 C70 Si12 -30.65(16) . . . . ?
C72 Si11 C70 Al3 -157.79(12) . . . . ?
C73 Si11 C70 Si12 88.71(13) . . . . ?
C73 Si11 C70 Al3 -38.43(14) . . . . ?
C74 Si12 C70 Si11 73.00(14) . . . . ?
C74 Si12 C70 Al3 -162.61(11) . . . . ?
C75 Si12 C70 Si11 -51.55(14) . . . . ?
C75 Si12 C70 Al3 72.84(13) . . . . ?
C76 Si12 C70 Si11 -171.85(11) . . . . ?
C76 Si12 C70 Al3 -47.46(15) . . . . ?
C77 C54 C55 C50 -175.10(19) . . . . ?
C77 C54 C55 C56 2.2(3) . . . . ?
C80 Si13 C79 Si14 155.48(12) . . . . ?
C80 Si13 C79 Al4 -60.32(15) . . . . ?
C81 Si13 C79 Si14 -83.36(14) . . . . ?
C81 Si13 C79 Al4 60.84(15) . . . . ?
C82 Si13 C79 Si14 38.81(16) . . . . ?
C82 Si13 C79 Al4 -176.99(12) . . . . ?
C83 Si14 C79 Si13 42.35(16) . . . . ?
C83 Si14 C79 Al4 -101.12(15) . . . . ?
C84 Si14 C79 Si13 163.04(15) . . . . ?
C84 Si14 C79 Al4 19.56(19) . . . . ?
C85 Si14 C79 Si13 -77.88(15) . . . . ?
C85 Si14 C79 Al4 138.65(14) . . . . ?
C87 Si15 C86 Si16 -151.21(15) . . . . ?
C87 Si15 C86 Al4 79.66(17) . . . . ?
C88 Si15 C86 Si16 -33.6(2) . . . . ?
C88 Si15 C86 Al4 -162.69(18) . . . . ?
C89 Si15 C86 Si16 87.15(16) . . . . ?
C89 Si15 C86 Al4 -41.99(17) . . . . ?
C90 Si16 C86 Si15 -53.78(17) . . . . ?
C90 Si16 C86 Al4 73.71(15) . . . . ?
C91 Si16 C86 Si15 -174.29(13) . . . . ?
C91 Si16 C86 Al4 -46.80(17) . . . . ?
C92 Si16 C86 Si15 68.85(16) . . . . ?
C92 Si16 C86 Al4 -163.66(13) . . . . ?
C93 N1 C96 C95 3.1(3) . . . . ?
C94 N2 C95 C96 -1.0(3) . . . . ?
C95 N2 C94 C93 3.4(3) . . . . ?
C96 N1 C93 C94 -0.8(3) . . . . ?
C97 N3 C100 C99 3.6(3) . . . . ?
C98 N4 C99 C100 -2.0(3) . . . . ?
C99 N4 C98 C97 3.2(3) . . . . ?
C100 N3 C97 C98 -2.4(3) . . . . ?
C101 C102 C103 C104 0.7(4) . . . . ?
C102 C101 C106 C105 0.0(4) . . . . ?
C102 C103 C104 C105 -0.6(4) . . . . ?
C103 C104 C105 C106 0.2(4) . . . . ?
C104 C105 C106 C101 0.1(4) . . . . ?
C106 C101 C102 C103 -0.4(4) . . . . ?
C107 C108 C109 C110 1.0(5) . . . . ?
C108 C107 C112 C111 2.0(5) . . . . ?
C108 C109 C110 C111 0.3(6) . . . . ?
C109 C110 C111 C112 -0.4(6) . . . . ?
C110 C111 C112 C107 -0.7(5) . . . . ?
C112 C107 C108 C109 -2.1(5) . . . . ?
C113 C114 C115 C116 -1.9(5) . . . . ?
C114 C113 C118 C117 1.2(5) . . . . ?
C114 C115 C116 C117 1.7(5) . . . . ?
C115 C116 C117 C118 -0.2(5) . . . . ?
C116 C117 C118 C113 -1.3(5) . . . . ?
C118 C113 C114 C115 0.4(5) . . . . ?
C119 C120 C121 C122 -3.1(8) . . . . ?
C120 C119 C124 C123 1.9(6) . . . . ?
C120 C121 C122 C123 1.5(10) . . . . ?
C121 C122 C123 C124 1.8(10) . . . . ?
C122 C123 C124 C119 -3.5(8) . . . . ?
C124 C119 C120 C121 1.4(6) . . . . ?
C125 C126 C127 C128 0.1(5) . . . . ?
C126 C125 C130 C129 0.0(5) . . . . ?
C126 C127 C128 C129 -0.4(5) . . . . ?
C127 C128 C129 C130 0.5(5) . . . . ?
C128 C129 C130 C125 -0.4(5) . . . . ?
C130 C125 C126 C127 0.1(5) . . . . ?
C131 C132 C133 C134 -0.1(5) . . . . ?
C132 C131 C136 C135 -1.4(5) . . . . ?
C132 C133 C134 C135 -0.6(5) . . . . ?
C133 C134 C135 C136 0.3(5) . . . . ?
C134 C135 C136 C131 0.7(5) . . . . ?
C136 C131 C132 C133 1.1(5) . . . . ?
C137 C138 C139 C140 0.4(6) . . . . ?
C138 C137 C142 C141 0.7(5) . . . . ?
C138 C139 C140 C141 -0.8(6) . . . . ?
C139 C140 C141 C142 1.1(5) . . . . ?
C140 C141 C142 C137 -1.1(5) . . . . ?
C142 C137 C138 C139 -0.3(6) . . . . ?
C143 C144 C145 C146 -1.2(7) . . . . ?
C144 C143 C148 C147 -3.1(7) . . . . ?
C144 C145 C146 C147 -1.6(7) . . . . ?
C145 C146 C147 C148 2.1(7) . . . . ?
C146 C147 C148 C143 0.2(6) . . . . ?
C148 C143 C144 C145 3.5(7) . . . . ?
C149 C150 C151 C152 0.0(5) . . . . ?
C150 C149 C154 C153 0.4(4) . . . . ?
C150 C151 C152 C153 0.0(5) . . . . ?
C151 C152 C153 C154 0.2(4) . . . . ?
C152 C153 C154 C149 -0.4(4) . . . . ?
C154 C149 C150 C151 -0.1(5) . . . . ?
C155 C156 C157 C155 -0.6(8) . . . 2_767 ?
C157 C155 C156 C157 0.6(8) 2_767 . . . ?
C158 C159 C160 C158 0.0(5) . . . 2_656 ?
C160 C158 C159 C160 0.0(6) 2_656 . . . ?
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
0.0194 0.9742 0.0663 -0.0202 -0.0273 0.0035
-0.0194 -0.9742 -0.0663 0.0202 0.0273 -0.0035
-0.0076 0.0344 -1.0110 0.0289 -0.0061 -0.0037
0.0076 -0.0344 1.0110 -0.0289 0.0061 0.0037
-0.9901 0.0545 -0.0335 0.0210 0.0027 0.0417
0.9901 -0.0545 0.0335 -0.0210 -0.0027 -0.0417
