# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2325781'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

# was franke13

_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
maurice.franke@uni-bielefeld.de
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H34'
_chemical_formula_sum            'C31 H34'
_chemical_formula_weight         406.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H34'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0140(4)
_cell_length_b                   9.3643(3)
_cell_length_c                   14.7850(5)
_cell_angle_alpha                99.294(3)
_cell_angle_beta                 104.180(3)
_cell_angle_gamma                93.662(3)
_cell_volume                     1187.09(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3050
_cell_measurement_theta_min      4.8300
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.930
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0110
2 0 -1 0.0594
-2 0 1 0.0594
0 1 -1 0.0295
0 -1 1 0.0295
0 0 -1 0.0110

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
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
0.0022 0.0006 1.0009 -0.0080 0.0998 -0.0444
2.0020 -0.0029 -1.0087 -0.3368 -0.0592 -0.0301
-2.0020 0.0029 1.0087 0.3368 0.0592 0.0301
0.0004 1.0010 -1.0016 -0.0295 -0.0084 0.1803
-0.0004 -1.0010 1.0016 0.0295 0.0084 -0.1803
-0.0022 -0.0006 -1.0009 0.0080 -0.0998 0.0444

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.342
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -10.00   1.00    5.50    --  -38.50 125.00-180.00   47
  2  ω    -56.00  32.00   1.00    5.50    --  -38.50  37.00  90.00   88
  3  ω   -114.00 -13.00   1.00    5.50    --  -38.50 -19.00 -90.00  101
  4  ω    -82.00 -17.00   1.00    5.50    --  -38.50 125.00 120.00   65
  5  ω     47.00  93.00   1.00    5.50    --   42.70-125.00  30.00   46
  6  ω     85.00 113.00   1.00   31.50    --  111.00-125.00   0.00   28
  7  ω    100.00 177.00   1.00   31.50    --  111.00  15.00  30.00   77
  8  ω     46.00  79.00   1.00   31.50    --  111.00 -61.00 120.00   33
  9  ω     41.00 113.00   1.00   31.50    --  111.00-125.00-120.00   72
 10  ω     55.00 137.00   1.00   31.50    --  111.00 -61.00-150.00   82
 11  ω    139.00 178.00   1.00   31.50    --  111.00  77.00-180.00   39
 12  ω     39.00 106.00   1.00   31.50    --  111.00 -94.00 120.00   67
 13  ω     85.00 178.00   1.00   31.50    --  111.00  61.00 -90.00   93
 14  ω    149.00 177.00   1.00   31.50    --  111.00  77.00 -60.00   28
 15  ω     31.00 107.00   1.00   31.50    --  111.00 -94.00   0.00   76
 16  ω     97.00 163.00   1.00   31.50    --  111.00 125.00-150.00   66
 17  ω     98.00 134.00   1.00   31.50    --  111.00 125.00   0.00   36
 18  ω     33.00  63.00   1.00   31.50    --  111.00 -94.00-120.00   30
 19  ω     74.00  99.00   1.00   31.50    --  111.00 -94.00-120.00   25
 20  ω    112.00 137.00   1.00   31.50    --  111.00 -61.00 120.00   25
 21  ω     95.00 169.00   1.00   31.50    --  111.00  30.00 -30.00   74
 22  ω     62.00 107.00   1.00   31.50    --  111.00 -94.00  60.00   45
 23  ω     38.00  76.00   1.00   31.50    --  111.00 -94.00  30.00   38
;
_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      -0.1721229000
_diffrn_orient_matrix_UB_12      -0.0369919000
_diffrn_orient_matrix_UB_13      -0.0075814000
_diffrn_orient_matrix_UB_21      0.0207695000
_diffrn_orient_matrix_UB_22      0.0912957000
_diffrn_orient_matrix_UB_23      0.0996269000
_diffrn_orient_matrix_UB_31      -0.0372057000
_diffrn_orient_matrix_UB_32      0.1357013000
_diffrn_orient_matrix_UB_33      -0.0443608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4125
_reflns_number_total             4856
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+0.3012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          'Hydrogens were refined isotropically.'
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.50738(14) 0.73799(12) 0.27359(8) 0.0172(2) Uani 1 1 d . . . . .
H1 H 0.556(2) 0.8001(18) 0.3370(12) 0.022(4) Uiso 1 1 d . . . . .
C2 C 0.32953(14) 0.70778(12) 0.25873(8) 0.0177(2) Uani 1 1 d . . . . .
C3 C 0.26116(14) 0.77221(12) 0.17146(8) 0.0178(2) Uani 1 1 d . . . . .
C4 C 0.10606(14) 0.77569(13) 0.12753(9) 0.0204(2) Uani 1 1 d . . . . .
H4 H 0.0248(19) 0.7370(17) 0.1528(12) 0.020(4) Uiso 1 1 d . . . . .
C5 C 0.06664(15) 0.83633(13) 0.04591(9) 0.0218(3) Uani 1 1 d . . . . .
H5 H -0.041(2) 0.8365(18) 0.0151(12) 0.024(4) Uiso 1 1 d . . . . .
C6 C 0.18058(15) 0.89309(13) 0.00877(9) 0.0220(3) Uani 1 1 d . . . . .
H6 H 0.152(2) 0.9337(19) -0.0492(13) 0.027(4) Uiso 1 1 d . . . . .
C7 C 0.33498(15) 0.89041(13) 0.05309(9) 0.0206(2) Uani 1 1 d . . . . .
H7 H 0.413(2) 0.9290(17) 0.0264(12) 0.020(4) Uiso 1 1 d . . . . .
C8 C 0.37475(14) 0.82964(12) 0.13461(9) 0.0178(2) Uani 1 1 d . . . . .
C9 C 0.53571(13) 0.81537(12) 0.19199(8) 0.0168(2) Uani 1 1 d . . . . .
C10 C 0.61568(13) 0.70772(12) 0.13736(8) 0.0168(2) Uani 1 1 d . . . . .
C11 C 0.66039(14) 0.72007(13) 0.05506(9) 0.0200(2) Uani 1 1 d . . . . .
H11 H 0.643(2) 0.809(2) 0.0262(13) 0.029(4) Uiso 1 1 d . . . . .
C12 C 0.72905(14) 0.60753(14) 0.01339(9) 0.0215(3) Uani 1 1 d . . . . .
H12 H 0.759(2) 0.6140(18) -0.0429(13) 0.026(4) Uiso 1 1 d . . . . .
C13 C 0.75545(15) 0.48482(13) 0.05457(9) 0.0223(3) Uani 1 1 d . . . . .
H13 H 0.804(2) 0.4072(19) 0.0245(13) 0.027(4) Uiso 1 1 d . . . . .
C14 C 0.71024(14) 0.47215(13) 0.13661(9) 0.0209(2) Uani 1 1 d . . . . .
H14 H 0.726(2) 0.3871(19) 0.1647(12) 0.024(4) Uiso 1 1 d . . . . .
C15 C 0.63928(13) 0.58391(13) 0.17745(8) 0.0177(2) Uani 1 1 d . . . . .
C16 C 0.57619(14) 0.58816(12) 0.26409(8) 0.0177(2) Uani 1 1 d . . . . .
C17 C 0.43610(14) 0.47708(13) 0.24409(8) 0.0185(2) Uani 1 1 d . . . . .
C18 C 0.43287(16) 0.32596(13) 0.22981(9) 0.0229(3) Uani 1 1 d . . . . .
H18 H 0.528(2) 0.281(2) 0.2327(13) 0.029(4) Uiso 1 1 d . . . . .
C19 C 0.29232(17) 0.24077(13) 0.20868(9) 0.0247(3) Uani 1 1 d . . . . .
H19 H 0.288(2) 0.136(2) 0.1977(13) 0.027(4) Uiso 1 1 d . . . . .
C20 C 0.15651(16) 0.30610(14) 0.20200(9) 0.0240(3) Uani 1 1 d . . . . .
H20 H 0.061(2) 0.2484(19) 0.1878(13) 0.028(4) Uiso 1 1 d . . . . .
C21 C 0.15943(15) 0.45719(14) 0.21720(9) 0.0214(3) Uani 1 1 d . . . . .
H21 H 0.066(2) 0.5015(18) 0.2138(12) 0.025(4) Uiso 1 1 d . . . . .
C22 C 0.30071(14) 0.54219(12) 0.23862(8) 0.0178(2) Uani 1 1 d . . . . .
C23 C 0.27128(15) 0.77004(13) 0.34516(9) 0.0219(3) Uani 1 1 d . . . . .
H23A H 0.327(2) 0.7290(18) 0.4020(12) 0.022(4) Uiso 1 1 d . . . . .
H23B H 0.158(2) 0.7342(19) 0.3335(13) 0.027(4) Uiso 1 1 d . . . . .
C24 C 0.28816(18) 0.93548(15) 0.37153(10) 0.0280(3) Uani 1 1 d . . . . .
H24A H 0.399(2) 0.976(2) 0.3800(14) 0.037(5) Uiso 1 1 d . . . . .
H24B H 0.225(2) 0.979(2) 0.3199(15) 0.038(5) Uiso 1 1 d . . . . .
C25 C 0.2420(2) 0.98616(18) 0.46343(11) 0.0373(3) Uani 1 1 d . . . . .
H25A H 0.132(2) 0.945(2) 0.4583(14) 0.038(5) Uiso 1 1 d . . . . .
H25B H 0.311(3) 0.949(2) 0.5185(17) 0.049(6) Uiso 1 1 d . . . . .
H25C H 0.251(2) 1.098(2) 0.4807(15) 0.044(5) Uiso 1 1 d . . . . .
C26 C 0.62856(14) 0.96704(13) 0.22702(9) 0.0210(2) Uani 1 1 d . . . . .
H26A H 0.572(2) 1.0258(19) 0.2671(12) 0.024(4) Uiso 1 1 d . . . . .
H26B H 0.627(2) 1.0163(18) 0.1696(12) 0.023(4) Uiso 1 1 d . . . . .
C27 C 0.79561(16) 0.97005(14) 0.28180(10) 0.0259(3) Uani 1 1 d . . . . .
H27A H 0.852(2) 0.920(2) 0.2391(14) 0.036(5) Uiso 1 1 d . . . . .
H27B H 0.802(2) 0.918(2) 0.3379(14) 0.031(4) Uiso 1 1 d . . . . .
C28 C 0.87130(18) 1.12619(16) 0.31895(12) 0.0333(3) Uani 1 1 d . . . . .
H28A H 0.818(2) 1.178(2) 0.3646(15) 0.042(5) Uiso 1 1 d . . . . .
H28B H 0.859(2) 1.180(2) 0.2638(15) 0.039(5) Uiso 1 1 d . . . . .
H28C H 0.980(3) 1.127(2) 0.3509(17) 0.052(6) Uiso 1 1 d . . . . .
C29 C 0.70337(15) 0.57100(14) 0.35147(9) 0.0219(3) Uani 1 1 d . . . . .
H29A H 0.789(2) 0.6506(19) 0.3634(12) 0.025(4) Uiso 1 1 d . . . . .
H29B H 0.749(2) 0.478(2) 0.3359(13) 0.031(4) Uiso 1 1 d . . . . .
C30 C 0.65159(17) 0.56716(16) 0.44159(10) 0.0287(3) Uani 1 1 d . . . . .
H30A H 0.602(2) 0.659(2) 0.4576(13) 0.032(4) Uiso 1 1 d . . . . .
H30B H 0.572(2) 0.481(2) 0.4311(14) 0.036(5) Uiso 1 1 d . . . . .
C31 C 0.7851(2) 0.5574(2) 0.52549(11) 0.0408(4) Uani 1 1 d . . . . .
H31A H 0.840(3) 0.460(3) 0.5128(17) 0.056(6) Uiso 1 1 d . . . . .
H31B H 0.864(3) 0.638(2) 0.5330(16) 0.048(6) Uiso 1 1 d . . . . .
H31C H 0.744(3) 0.557(3) 0.5858(18) 0.055(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.999(18) . ?
C1 C2 1.5645(16) . ?
C1 C9 1.5671(15) . ?
C1 C16 1.5695(15) . ?
C2 C3 1.5226(16) . ?
C2 C22 1.5239(16) . ?
C2 C23 1.5413(16) . ?
C3 C4 1.3947(17) . ?
C3 C8 1.3899(17) . ?
C4 H4 0.975(17) . ?
C4 C5 1.3936(18) . ?
C5 H5 0.970(18) . ?
C5 C6 1.3928(19) . ?
C6 H6 0.977(18) . ?
C6 C7 1.3892(18) . ?
C7 H7 0.966(17) . ?
C7 C8 1.3932(17) . ?
C8 C9 1.5169(16) . ?
C9 C10 1.5177(16) . ?
C9 C26 1.5441(16) . ?
C10 C11 1.3916(17) . ?
C10 C15 1.3901(16) . ?
C11 H11 0.998(18) . ?
C11 C12 1.3905(18) . ?
C12 H12 0.944(18) . ?
C12 C13 1.3921(18) . ?
C13 H13 0.973(18) . ?
C13 C14 1.3907(18) . ?
C14 H14 0.959(17) . ?
C14 C15 1.3927(17) . ?
C15 C16 1.5196(16) . ?
C16 C17 1.5212(17) . ?
C16 C29 1.5408(16) . ?
C17 C18 1.3941(17) . ?
C17 C22 1.3893(17) . ?
C18 H18 0.973(19) . ?
C18 C19 1.3913(19) . ?
C19 H19 0.967(18) . ?
C19 C20 1.392(2) . ?
C20 H20 0.946(19) . ?
C20 C21 1.3937(18) . ?
C21 H21 0.953(18) . ?
C21 C22 1.3953(18) . ?
C23 H23A 1.015(17) . ?
C23 H23B 1.016(19) . ?
C23 C24 1.5235(18) . ?
C24 H24A 1.02(2) . ?
C24 H24B 0.99(2) . ?
C24 C25 1.5294(19) . ?
C25 H25A 1.02(2) . ?
C25 H25B 1.02(2) . ?
C25 H25C 1.03(2) . ?
C26 H26A 0.998(18) . ?
C26 H26B 1.027(17) . ?
C26 C27 1.5211(18) . ?
C27 H27A 0.98(2) . ?
C27 H27B 1.017(18) . ?
C27 C28 1.5279(18) . ?
C28 H28A 1.00(2) . ?
C28 H28B 1.02(2) . ?
C28 H28C 0.97(3) . ?
C29 H29A 1.000(18) . ?
C29 H29B 1.006(19) . ?
C29 C30 1.5207(18) . ?
C30 H30A 1.012(19) . ?
C30 H30B 1.01(2) . ?
C30 C31 1.521(2) . ?
C31 H31A 1.08(2) . ?
C31 H31B 0.98(2) . ?
C31 H31C 1.04(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 110.5(10) . . ?
C2 C1 C9 108.06(9) . . ?
C2 C1 C16 108.45(9) . . ?
C9 C1 H1 110.7(9) . . ?
C9 C1 C16 107.99(9) . . ?
C16 C1 H1 111.0(9) . . ?
C3 C2 C1 103.94(9) . . ?
C3 C2 C22 111.86(10) . . ?
C3 C2 C23 112.72(10) . . ?
C22 C2 C1 103.53(9) . . ?
C22 C2 C23 109.88(9) . . ?
C23 C2 C1 114.47(10) . . ?
C4 C3 C2 127.90(11) . . ?
C8 C3 C2 111.76(10) . . ?
C8 C3 C4 120.32(11) . . ?
C3 C4 H4 121.5(10) . . ?
C5 C4 C3 119.14(11) . . ?
C5 C4 H4 119.3(10) . . ?
C4 C5 H5 118.6(10) . . ?
C6 C5 C4 120.47(11) . . ?
C6 C5 H5 120.9(10) . . ?
C5 C6 H6 120.0(11) . . ?
C7 C6 C5 120.24(11) . . ?
C7 C6 H6 119.8(11) . . ?
C6 C7 H7 119.7(10) . . ?
C6 C7 C8 119.43(11) . . ?
C8 C7 H7 120.9(10) . . ?
C3 C8 C7 120.40(11) . . ?
C3 C8 C9 112.47(10) . . ?
C7 C8 C9 127.13(11) . . ?
C8 C9 C1 103.74(9) . . ?
C8 C9 C10 111.75(10) . . ?
C8 C9 C26 109.92(9) . . ?
C10 C9 C1 103.94(9) . . ?
C10 C9 C26 112.97(10) . . ?
C26 C9 C1 114.08(10) . . ?
C11 C10 C9 127.61(10) . . ?
C15 C10 C9 112.08(10) . . ?
C15 C10 C11 120.28(11) . . ?
C10 C11 H11 120.4(11) . . ?
C12 C11 C10 119.38(11) . . ?
C12 C11 H11 120.3(11) . . ?
C11 C12 H12 120.2(10) . . ?
C11 C12 C13 120.33(11) . . ?
C13 C12 H12 119.4(10) . . ?
C12 C13 H13 119.2(10) . . ?
C14 C13 C12 120.30(11) . . ?
C14 C13 H13 120.5(10) . . ?
C13 C14 H14 121.0(10) . . ?
C13 C14 C15 119.31(11) . . ?
C15 C14 H14 119.7(10) . . ?
C10 C15 C14 120.37(11) . . ?
C10 C15 C16 112.29(10) . . ?
C14 C15 C16 127.32(11) . . ?
C15 C16 C1 103.68(9) . . ?
C15 C16 C17 111.19(10) . . ?
C15 C16 C29 110.84(10) . . ?
C17 C16 C1 103.48(9) . . ?
C17 C16 C29 112.78(9) . . ?
C29 C16 C1 114.33(10) . . ?
C18 C17 C16 127.28(11) . . ?
C22 C17 C16 112.28(10) . . ?
C22 C17 C18 120.42(12) . . ?
C17 C18 H18 120.2(11) . . ?
C19 C18 C17 119.31(12) . . ?
C19 C18 H18 120.5(11) . . ?
C18 C19 H19 120.1(11) . . ?
C18 C19 C20 120.21(12) . . ?
C20 C19 H19 119.7(11) . . ?
C19 C20 H20 120.3(11) . . ?
C19 C20 C21 120.65(12) . . ?
C21 C20 H20 119.0(11) . . ?
C20 C21 H21 120.4(10) . . ?
C20 C21 C22 118.94(12) . . ?
C22 C21 H21 120.7(10) . . ?
C17 C22 C2 112.20(10) . . ?
C17 C22 C21 120.47(11) . . ?
C21 C22 C2 127.33(11) . . ?
C2 C23 H23A 108.8(10) . . ?
C2 C23 H23B 109.7(10) . . ?
H23A C23 H23B 105.6(13) . . ?
C24 C23 C2 115.58(10) . . ?
C24 C23 H23A 109.0(10) . . ?
C24 C23 H23B 107.7(10) . . ?
C23 C24 H24A 110.2(11) . . ?
C23 C24 H24B 111.0(12) . . ?
C23 C24 C25 111.59(12) . . ?
H24A C24 H24B 106.0(15) . . ?
C25 C24 H24A 108.7(12) . . ?
C25 C24 H24B 109.2(12) . . ?
C24 C25 H25A 111.1(12) . . ?
C24 C25 H25B 110.2(13) . . ?
C24 C25 H25C 111.9(12) . . ?
H25A C25 H25B 106.7(16) . . ?
H25A C25 H25C 108.6(16) . . ?
H25B C25 H25C 108.1(18) . . ?
C9 C26 H26A 106.5(10) . . ?
C9 C26 H26B 108.9(10) . . ?
H26A C26 H26B 107.1(13) . . ?
C27 C26 C9 116.19(10) . . ?
C27 C26 H26A 110.0(10) . . ?
C27 C26 H26B 107.8(10) . . ?
C26 C27 H27A 108.6(12) . . ?
C26 C27 H27B 110.2(11) . . ?
C26 C27 C28 111.18(11) . . ?
H27A C27 H27B 109.2(15) . . ?
C28 C27 H27A 109.0(11) . . ?
C28 C27 H27B 108.6(11) . . ?
C27 C28 H28A 109.9(12) . . ?
C27 C28 H28B 109.0(12) . . ?
C27 C28 H28C 110.7(14) . . ?
H28A C28 H28B 107.3(16) . . ?
H28A C28 H28C 109.2(18) . . ?
H28B C28 H28C 110.6(17) . . ?
C16 C29 H29A 109.0(10) . . ?
C16 C29 H29B 108.7(11) . . ?
H29A C29 H29B 105.5(14) . . ?
C30 C29 C16 115.41(11) . . ?
C30 C29 H29A 110.0(10) . . ?
C30 C29 H29B 107.8(10) . . ?
C29 C30 H30A 109.1(10) . . ?
C29 C30 H30B 109.8(11) . . ?
C29 C30 C31 112.09(13) . . ?
H30A C30 H30B 108.1(16) . . ?
C31 C30 H30A 108.6(11) . . ?
C31 C30 H30B 109.1(11) . . ?
C30 C31 H31A 111.5(13) . . ?
C30 C31 H31B 108.5(13) . . ?
C30 C31 H31C 109.3(14) . . ?
H31A C31 H31B 105.9(18) . . ?
H31A C31 H31C 108.5(17) . . ?
H31B C31 H31C 113.1(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -179.63(11) . . . . ?
C1 C2 C3 C8 1.68(13) . . . . ?
C1 C2 C22 C17 2.52(13) . . . . ?
C1 C2 C22 C21 -177.81(11) . . . . ?
C1 C2 C23 C24 65.90(14) . . . . ?
C1 C9 C10 C11 176.87(12) . . . . ?
C1 C9 C10 C15 -1.40(13) . . . . ?
C1 C9 C26 C27 66.89(14) . . . . ?
C1 C16 C17 C18 -179.82(12) . . . . ?
C1 C16 C17 C22 1.59(13) . . . . ?
C1 C16 C29 C30 65.77(14) . . . . ?
C2 C1 C9 C8 1.08(12) . . . . ?
C2 C1 C9 C10 -115.90(10) . . . . ?
C2 C1 C9 C26 120.65(10) . . . . ?
C2 C1 C16 C15 116.19(10) . . . . ?
C2 C1 C16 C17 0.03(12) . . . . ?
C2 C1 C16 C29 -123.02(11) . . . . ?
C2 C3 C4 C5 -178.07(11) . . . . ?
C2 C3 C8 C7 178.38(10) . . . . ?
C2 C3 C8 C9 -1.07(14) . . . . ?
C2 C23 C24 C25 -174.44(12) . . . . ?
C3 C2 C22 C17 113.84(11) . . . . ?
C3 C2 C22 C21 -66.49(15) . . . . ?
C3 C2 C23 C24 -52.62(15) . . . . ?
C3 C4 C5 C6 -0.16(18) . . . . ?
C3 C8 C9 C1 -0.04(13) . . . . ?
C3 C8 C9 C10 111.33(11) . . . . ?
C3 C8 C9 C26 -122.41(11) . . . . ?
C4 C3 C8 C7 -0.42(18) . . . . ?
C4 C3 C8 C9 -179.87(10) . . . . ?
C4 C5 C6 C7 -0.31(19) . . . . ?
C5 C6 C7 C8 0.41(18) . . . . ?
C6 C7 C8 C3 -0.05(18) . . . . ?
C6 C7 C8 C9 179.32(11) . . . . ?
C7 C8 C9 C1 -179.45(11) . . . . ?
C7 C8 C9 C10 -68.07(15) . . . . ?
C7 C8 C9 C26 58.19(15) . . . . ?
C8 C3 C4 C5 0.52(18) . . . . ?
C8 C9 C10 C11 65.63(15) . . . . ?
C8 C9 C10 C15 -112.65(11) . . . . ?
C8 C9 C26 C27 -177.10(11) . . . . ?
C9 C1 C2 C3 -1.64(12) . . . . ?
C9 C1 C2 C22 115.38(10) . . . . ?
C9 C1 C2 C23 -125.02(10) . . . . ?
C9 C1 C16 C15 -0.67(12) . . . . ?
C9 C1 C16 C17 -116.83(10) . . . . ?
C9 C1 C16 C29 120.12(11) . . . . ?
C9 C10 C11 C12 -178.23(11) . . . . ?
C9 C10 C15 C14 179.51(11) . . . . ?
C9 C10 C15 C16 1.05(14) . . . . ?
C9 C26 C27 C28 -175.68(11) . . . . ?
C10 C9 C26 C27 -51.53(14) . . . . ?
C10 C11 C12 C13 -1.19(18) . . . . ?
C10 C15 C16 C1 -0.20(13) . . . . ?
C10 C15 C16 C17 110.39(11) . . . . ?
C10 C15 C16 C29 -123.33(11) . . . . ?
C11 C10 C15 C14 1.10(18) . . . . ?
C11 C10 C15 C16 -177.37(11) . . . . ?
C11 C12 C13 C14 1.45(19) . . . . ?
C12 C13 C14 C15 -0.43(19) . . . . ?
C13 C14 C15 C10 -0.84(19) . . . . ?
C13 C14 C15 C16 177.38(12) . . . . ?
C14 C15 C16 C1 -178.54(12) . . . . ?
C14 C15 C16 C17 -67.95(16) . . . . ?
C14 C15 C16 C29 58.34(16) . . . . ?
C15 C10 C11 C12 -0.08(18) . . . . ?
C15 C16 C17 C18 69.46(15) . . . . ?
C15 C16 C17 C22 -109.13(11) . . . . ?
C15 C16 C29 C30 -177.49(10) . . . . ?
C16 C1 C2 C3 -118.46(10) . . . . ?
C16 C1 C2 C22 -1.43(12) . . . . ?
C16 C1 C2 C23 118.16(10) . . . . ?
C16 C1 C9 C8 118.19(10) . . . . ?
C16 C1 C9 C10 1.22(12) . . . . ?
C16 C1 C9 C26 -122.24(10) . . . . ?
C16 C17 C18 C19 -177.58(11) . . . . ?
C16 C17 C22 C2 -2.69(14) . . . . ?
C16 C17 C22 C21 177.61(10) . . . . ?
C16 C29 C30 C31 -177.22(12) . . . . ?
C17 C16 C29 C30 -52.09(14) . . . . ?
C17 C18 C19 C20 -0.06(19) . . . . ?
C18 C17 C22 C2 178.61(11) . . . . ?
C18 C17 C22 C21 -1.08(18) . . . . ?
C18 C19 C20 C21 -0.61(19) . . . . ?
C19 C20 C21 C22 0.43(18) . . . . ?
C20 C21 C22 C2 -179.24(11) . . . . ?
C20 C21 C22 C17 0.41(18) . . . . ?
C22 C2 C3 C4 69.31(15) . . . . ?
C22 C2 C3 C8 -109.38(11) . . . . ?
C22 C2 C23 C24 -178.12(11) . . . . ?
C22 C17 C18 C19 0.90(18) . . . . ?
C23 C2 C3 C4 -55.11(16) . . . . ?
C23 C2 C3 C8 126.20(11) . . . . ?
C23 C2 C22 C17 -120.17(11) . . . . ?
C23 C2 C22 C21 59.49(16) . . . . ?
C26 C9 C10 C11 -58.95(16) . . . . ?
C26 C9 C10 C15 122.78(11) . . . . ?
C29 C16 C17 C18 -55.75(16) . . . . ?
C29 C16 C17 C22 125.67(11) . . . . ?

_olex2_date_sample_data_collection 2021-07-19
_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 1.104
_oxdiff_exptl_absorpt_empirical_full_min 0.908
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2325782'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

# was franke05

_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
maurice.franke@uni-bielefeld.de
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H28 Br6), 1.5(C7 H8)'
_chemical_formula_sum            'C72.50 H68 Br12'
_chemical_formula_weight         1898.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H28 Br6'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.0157(3)
_cell_length_b                   20.0868(4)
_cell_length_c                   19.9871(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.226(2)
_cell_angle_gamma                90
_cell_volume                     7015.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23009
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      31.1900
_cell_measurement_theta_min      2.1420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.892
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3692
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0383
0 1 0 0.0311
0 -1 0 0.0311
23 6 -21 0.0748
-23 -6 21 0.0748
0 1 -2 0.0426
0 -1 2 0.0426
0 0 -1 0.0383

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.062
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
-0.0018 0.0032 0.9998 0.0059 -0.0003 0.0381
-0.0042 0.9980 -0.0027 0.0348 0.0005 -0.0054
0.0042 -0.9980 0.0027 -0.0348 -0.0005 0.0054
23.3829 6.3214 -20.9777 0.1620 -0.8655 -0.4739
-23.3829 -6.3214 20.9777 -0.1620 0.8655 0.4739
-0.0006 0.9917 -2.0021 0.0231 0.0012 -0.0817
0.0006 -0.9917 2.0021 -0.0231 -0.0012 0.0817
0.0018 -0.0032 -0.9998 -0.0059 0.0003 -0.0381

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            105349
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.201
_diffrn_reflns_theta_min         1.502
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  95.00   1.00   55.50    --   26.03  57.00 -30.00   89
  2  ω    -43.00  47.00   1.00   55.50    --   26.03 -57.00-180.00   90
  3  ω    -46.00  52.00   1.00   55.50    --   26.03 -38.00  60.00   98
  4  ω     -4.00  42.00   1.00   55.50    --   26.03  77.00 -60.00   46
  5  ω      6.00  95.00   1.00   55.50    --   26.03  57.00  60.00   89
  6  ω     -4.00  42.00   1.00   55.50    --   26.03  77.00-180.00   46
  7  ω     -4.00  42.00   1.00   55.50    --   26.03  77.00 -30.00   46
  8  ω    -15.00  68.00   1.00   55.50    --   26.03 -99.00  60.00   83
  9  ω    -46.00 -17.00   1.00   55.50    --   26.03 -38.00 -90.00   29
;
_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      0.0026525000
_diffrn_orient_matrix_UB_12      0.0349174000
_diffrn_orient_matrix_UB_13      0.0057553000
_diffrn_orient_matrix_UB_21      -0.0374696000
_diffrn_orient_matrix_UB_22      0.0003344000
_diffrn_orient_matrix_UB_23      -0.0004058000
_diffrn_orient_matrix_UB_31      0.0154045000
_diffrn_orient_matrix_UB_32      -0.0052582000
_diffrn_orient_matrix_UB_33      0.0381790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17003
_reflns_number_total             22899
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         22899
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.020
_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)+(0.0281P)²+10.9976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          
'Disorder of a half toluene on an inversion center. This toluene was included using the fragment database of Olex2. The anisotropic displacement parameters were restrained with ISOR.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C75-C74 \\sim C74-C73 \\sim C73-C72 \\sim C72-C71 \\sim C71-C70 \\sim C70-C75
 with sigma of 0.02
 C75-C71 \\sim C75-C73 \\sim C70-C72 \\sim C74-C70 \\sim C73-C71 \\sim C74-C72
 with sigma of 0.04
 C76-C70 \\sim C76-C74
 with sigma of 0.04
3. Restrained planarity
 C70, C71, C72, C73, C74, C75, C76
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C73) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C76) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C70, C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C70(0.5) H70(0.5) C71(0.5) H71(0.5) C72(0.5) H72(0.5) C73(0.5)
 H73(0.5) C74(0.5) H74(0.5) C75(0.5) C76(0.5) H76A(0.5) H76B(0.5) H76C(0.5)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C32(H32)
7.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B),
 C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C18(H18), C21(H21), C35(H35), C38(H38),
 C42(H42), C45(H45), C49(H49), C52(H52), C63(H63), C64(H64), C65(H65), C66(H66),
  C67(H67), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
7.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C56(H56A,H56B,
 H56C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C69(H69A,H69B,H69C), C76(H76A,
 H76B,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.60393(2) 0.17559(2) 0.92866(2) 0.02604(7) Uani 1 1 d . . . . .
Br2 Br 0.44071(2) 0.08639(2) 0.87611(2) 0.02699(7) Uani 1 1 d . . . . .
Br3 Br 0.19651(2) 0.08257(2) 0.50596(2) 0.02599(7) Uani 1 1 d . . . . .
Br4 Br 0.23683(2) 0.17452(2) 0.38473(2) 0.02279(6) Uani 1 1 d . . . . .
Br5 Br 0.59406(2) 0.36118(2) 0.52309(2) 0.02622(7) Uani 1 1 d . . . . .
Br6 Br 0.70003(2) 0.36650(2) 0.70181(2) 0.02116(6) Uani 1 1 d . . . . .
C1 C 0.34728(14) 0.35812(14) 0.67874(13) 0.0129(5) Uani 1 1 d . . . . .
H1 H 0.316920 0.396742 0.684437 0.015 Uiso 1 1 calc R U . . .
C2 C 0.43199(13) 0.36208(14) 0.73613(13) 0.0125(5) Uani 1 1 d . . . . .
C3 C 0.44350(14) 0.29604(14) 0.77645(13) 0.0130(5) Uani 1 1 d . . . . .
C4 C 0.51075(14) 0.27166(15) 0.83025(13) 0.0162(5) Uani 1 1 d . . . . .
H4 H 0.555997 0.297884 0.847141 0.019 Uiso 1 1 calc R U . . .
C5 C 0.51079(15) 0.20854(16) 0.85886(14) 0.0181(6) Uani 1 1 d . . . . .
C6 C 0.44399(15) 0.17096(14) 0.83536(15) 0.0170(5) Uani 1 1 d . . . . .
C7 C 0.37686(15) 0.19506(15) 0.78121(14) 0.0158(5) Uani 1 1 d . . . . .
H7 H 0.331390 0.169144 0.764878 0.019 Uiso 1 1 calc R U . . .
C8 C 0.37740(14) 0.25731(14) 0.75159(13) 0.0137(5) Uani 1 1 d . . . . .
C9 C 0.31181(14) 0.29091(14) 0.69036(13) 0.0133(5) Uani 1 1 d . . . . .
C10 C 0.29266(14) 0.25435(15) 0.61895(13) 0.0146(5) Uani 1 1 d . . . . .
C11 C 0.25825(15) 0.19229(15) 0.59995(14) 0.0172(5) Uani 1 1 d . . . . .
H11 H 0.245827 0.166985 0.633944 0.021 Uiso 1 1 calc R U . . .
C12 C 0.24226(15) 0.16781(15) 0.53041(14) 0.0180(6) Uani 1 1 d . . . . .
C13 C 0.25972(14) 0.20537(16) 0.48048(14) 0.0178(6) Uani 1 1 d . . . . .
C14 C 0.29444(14) 0.26721(15) 0.49969(13) 0.0168(5) Uani 1 1 d . . . . .
H14 H 0.306218 0.292805 0.465491 0.020 Uiso 1 1 calc R U . . .
C15 C 0.31177(13) 0.29121(15) 0.56973(13) 0.0144(5) Uani 1 1 d . . . . .
C16 C 0.34809(14) 0.35777(14) 0.60055(13) 0.0132(5) Uani 1 1 d . . . . .
C17 C 0.43315(14) 0.36078(14) 0.61548(13) 0.0139(5) Uani 1 1 d . . . . .
C18 C 0.46730(15) 0.36060(15) 0.56543(14) 0.0165(5) Uani 1 1 d . . . . .
H18 H 0.436733 0.358979 0.514688 0.020 Uiso 1 1 calc R U . . .
C19 C 0.54692(15) 0.36283(15) 0.59054(14) 0.0170(5) Uani 1 1 d . . . . .
C20 C 0.59156(14) 0.36604(15) 0.66512(15) 0.0167(5) Uani 1 1 d . . . . .
C21 C 0.55768(14) 0.36750(15) 0.71465(14) 0.0161(5) Uani 1 1 d . . . . .
H21 H 0.588126 0.370813 0.765315 0.019 Uiso 1 1 calc R U . . .
C22 C 0.47841(14) 0.36407(14) 0.68958(13) 0.0138(5) Uani 1 1 d . . . . .
C23 C 0.24088(14) 0.29812(15) 0.70890(14) 0.0161(5) Uani 1 1 d . . . . .
H23A H 0.224217 0.253212 0.716929 0.019 Uiso 1 1 calc R U . . .
H23B H 0.255592 0.323158 0.755099 0.019 Uiso 1 1 calc R U . . .
C24 C 0.17333(15) 0.33339(17) 0.65054(16) 0.0230(6) Uani 1 1 d . . . . .
H24A H 0.185650 0.381245 0.650205 0.028 Uiso 1 1 calc R U . . .
H24B H 0.165598 0.314740 0.602289 0.028 Uiso 1 1 calc R U . . .
C25 C 0.09919(16) 0.3264(2) 0.66245(18) 0.0310(8) Uani 1 1 d . . . . .
H25A H 0.057655 0.349060 0.623035 0.046 Uiso 1 1 calc R U . . .
H25B H 0.105709 0.346578 0.709179 0.046 Uiso 1 1 calc R U . . .
H25C H 0.086587 0.279146 0.662775 0.046 Uiso 1 1 calc R U . . .
C26 C 0.30218(15) 0.41487(15) 0.55094(14) 0.0174(5) Uani 1 1 d . . . . .
H26A H 0.300728 0.407235 0.501474 0.021 Uiso 1 1 calc R U . . .
H26B H 0.248862 0.412439 0.547494 0.021 Uiso 1 1 calc R U . . .
C27 C 0.33198(17) 0.48511(16) 0.57452(16) 0.0221(6) Uani 1 1 d . . . . .
H27A H 0.340834 0.491371 0.626362 0.026 Uiso 1 1 calc R U . . .
H27B H 0.381576 0.490838 0.569885 0.026 Uiso 1 1 calc R U . . .
C28 C 0.27606(19) 0.53752(17) 0.52888(18) 0.0293(7) Uani 1 1 d . . . . .
H28A H 0.266213 0.530766 0.477397 0.044 Uiso 1 1 calc R U . . .
H28B H 0.297947 0.581903 0.544075 0.044 Uiso 1 1 calc R U . . .
H28C H 0.227945 0.533725 0.535721 0.044 Uiso 1 1 calc R U . . .
C29 C 0.45111(15) 0.42226(15) 0.78814(14) 0.0161(5) Uani 1 1 d . . . . .
H29A H 0.505716 0.419446 0.821516 0.019 Uiso 1 1 calc R U . . .
H29B H 0.444523 0.463369 0.758964 0.019 Uiso 1 1 calc R U . . .
C30 C 0.40340(16) 0.42862(16) 0.83373(15) 0.0198(6) Uani 1 1 d . . . . .
H30A H 0.404052 0.385661 0.858249 0.024 Uiso 1 1 calc R U . . .
H30B H 0.349708 0.438509 0.801298 0.024 Uiso 1 1 calc R U . . .
C31 C 0.43328(18) 0.48340(17) 0.89097(16) 0.0266(7) Uani 1 1 d . . . . .
H31A H 0.434405 0.525739 0.867049 0.040 Uiso 1 1 calc R U . . .
H31B H 0.485093 0.472127 0.925361 0.040 Uiso 1 1 calc R U . . .
H31C H 0.399521 0.487497 0.917236 0.040 Uiso 1 1 calc R U . . .
Br7 Br 0.46852(2) 0.66153(2) 0.76140(2) 0.02988(8) Uani 1 1 d . . . . .
Br8 Br 0.29991(2) 0.58731(2) 0.73128(2) 0.02627(7) Uani 1 1 d . . . . .
Br9 Br 0.05608(2) 0.54408(2) 0.35482(2) 0.03000(7) Uani 1 1 d . . . . .
Br10 Br 0.08620(2) 0.62125(2) 0.21734(2) 0.02768(7) Uani 1 1 d . . . . .
Br11 Br 0.43541(2) 0.80768(2) 0.30818(2) 0.03045(8) Uani 1 1 d . . . . .
Br12 Br 0.55688(2) 0.81262(2) 0.48443(2) 0.03019(8) Uani 1 1 d . . . . .
C32 C 0.21689(14) 0.82865(14) 0.49186(13) 0.0120(5) Uani 1 1 d . . . . .
H32 H 0.190619 0.870477 0.496458 0.014 Uiso 1 1 calc R U . . .
C33 C 0.30356(14) 0.83061(14) 0.54414(13) 0.0135(5) Uani 1 1 d . . . . .
C34 C 0.31285(14) 0.77046(14) 0.59280(13) 0.0147(5) Uani 1 1 d . . . . .
C35 C 0.37937(15) 0.74781(16) 0.64860(14) 0.0192(6) Uani 1 1 d . . . . .
H35 H 0.426519 0.770276 0.659189 0.023 Uiso 1 1 calc R U . . .
C36 C 0.37644(15) 0.69244(16) 0.68853(14) 0.0198(6) Uani 1 1 d . . . . .
C37 C 0.30681(16) 0.66041(15) 0.67438(14) 0.0191(6) Uani 1 1 d . . . . .
C38 C 0.24039(15) 0.68213(14) 0.61804(14) 0.0161(5) Uani 1 1 d . . . . .
H38 H 0.193129 0.659993 0.607861 0.019 Uiso 1 1 calc R U . . .
C39 C 0.24411(14) 0.73669(15) 0.57683(13) 0.0153(5) Uani 1 1 d . . . . .
C40 C 0.17926(14) 0.76662(14) 0.51187(13) 0.0133(5) Uani 1 1 d . . . . .
C41 C 0.15703(14) 0.72273(14) 0.44460(13) 0.0141(5) Uani 1 1 d . . . . .
C42 C 0.12244(15) 0.66064(15) 0.43419(15) 0.0177(5) Uani 1 1 d . . . . .
H42 H 0.112589 0.639867 0.472321 0.021 Uiso 1 1 calc R U . . .
C43 C 0.10217(15) 0.62885(15) 0.36652(16) 0.0195(6) Uani 1 1 d . . . . .
C44 C 0.11549(15) 0.66044(15) 0.31090(15) 0.0184(6) Uani 1 1 d . . . . .
C45 C 0.15067(14) 0.72231(15) 0.32181(14) 0.0161(5) Uani 1 1 d . . . . .
H45 H 0.159953 0.743515 0.283591 0.019 Uiso 1 1 calc R U . . .
C46 C 0.17215(13) 0.75286(14) 0.38934(13) 0.0136(5) Uani 1 1 d . . . . .
C47 C 0.21114(14) 0.82001(14) 0.41185(13) 0.0124(5) Uani 1 1 d . . . . .
C48 C 0.29452(14) 0.81786(14) 0.42084(14) 0.0136(5) Uani 1 1 d . . . . .
C49 C 0.32117(15) 0.81308(14) 0.36580(15) 0.0163(5) Uani 1 1 d . . . . .
H49 H 0.286427 0.810075 0.316334 0.020 Uiso 1 1 calc R U . . .
C50 C 0.39961(16) 0.81276(15) 0.38424(16) 0.0197(6) Uani 1 1 d . . . . .
C51 C 0.45026(15) 0.81716(15) 0.45679(16) 0.0203(6) Uani 1 1 d . . . . .
C52 C 0.42300(15) 0.82311(15) 0.51170(15) 0.0180(5) Uani 1 1 d . . . . .
H52 H 0.457552 0.827028 0.561148 0.022 Uiso 1 1 calc R U . . .
C53 C 0.34451(14) 0.82323(14) 0.49311(14) 0.0133(5) Uani 1 1 d . . . . .
C54 C 0.32850(15) 0.89573(15) 0.58853(14) 0.0174(5) Uani 1 1 d . . . . .
H54A H 0.384161 0.893309 0.618307 0.021 Uiso 1 1 calc R U . . .
H54B H 0.319841 0.933289 0.554119 0.021 Uiso 1 1 calc R U . . .
C55 C 0.28753(17) 0.91096(17) 0.63880(16) 0.0245(6) Uani 1 1 d . . . . .
H55A H 0.291767 0.871856 0.670314 0.029 Uiso 1 1 calc R U . . .
H55B H 0.232533 0.918409 0.608920 0.029 Uiso 1 1 calc R U . . .
C56 C 0.3198(2) 0.97191(19) 0.68673(18) 0.0367(9) Uani 1 1 d . . . . .
H56A H 0.314479 1.011102 0.655901 0.055 Uiso 1 1 calc R U . . .
H56B H 0.374088 0.964584 0.717116 0.055 Uiso 1 1 calc R U . . .
H56C H 0.291705 0.979169 0.717959 0.055 Uiso 1 1 calc R U . . .
C57 C 0.10867(14) 0.78248(15) 0.52932(14) 0.0164(5) Uani 1 1 d . . . . .
H57A H 0.088451 0.740332 0.540343 0.020 Uiso 1 1 calc R U . . .
H57B H 0.125137 0.810612 0.573533 0.020 Uiso 1 1 calc R U . . .
C58 C 0.04459(15) 0.81797(16) 0.46811(15) 0.0205(6) Uani 1 1 d . . . . .
H58A H 0.033782 0.793716 0.421979 0.025 Uiso 1 1 calc R U . . .
H58B H 0.061936 0.863335 0.462575 0.025 Uiso 1 1 calc R U . . .
C59 C -0.02927(16) 0.82319(18) 0.48111(17) 0.0265(7) Uani 1 1 d . . . . .
H59A H -0.068505 0.845849 0.439762 0.040 Uiso 1 1 calc R U . . .
H59B H -0.019509 0.848616 0.525733 0.040 Uiso 1 1 calc R U . . .
H59C H -0.047129 0.778439 0.486151 0.040 Uiso 1 1 calc R U . . .
C60 C 0.16593(14) 0.87538(14) 0.35947(14) 0.0150(5) Uani 1 1 d . . . . .
H60A H 0.159157 0.862735 0.309427 0.018 Uiso 1 1 calc R U . . .
H60B H 0.114410 0.878100 0.360569 0.018 Uiso 1 1 calc R U . . .
C61 C 0.20240(17) 0.94382(15) 0.37589(17) 0.0237(6) Uani 1 1 d . . . . .
H61A H 0.213765 0.955280 0.427292 0.028 Uiso 1 1 calc R U . . .
H61B H 0.251417 0.942936 0.369455 0.028 Uiso 1 1 calc R U . . .
C62 C 0.1511(2) 0.99664(17) 0.32698(17) 0.0332(8) Uani 1 1 d . . . . .
H62A H 0.140002 0.985615 0.276043 0.050 Uiso 1 1 calc R U . . .
H62B H 0.176859 1.039921 0.338799 0.050 Uiso 1 1 calc R U . . .
H62C H 0.103159 0.998643 0.334344 0.050 Uiso 1 1 calc R U . . .
C63 C 0.3519(3) 0.4475(2) 0.3568(2) 0.0491(11) Uani 1 1 d . . . . .
H63 H 0.353671 0.494507 0.362191 0.059 Uiso 1 1 calc R U . . .
C64 C 0.4177(3) 0.4139(2) 0.3674(2) 0.0492(11) Uani 1 1 d . . . . .
H64 H 0.464402 0.437330 0.379192 0.059 Uiso 1 1 calc R U . . .
C65 C 0.4158(2) 0.3449(2) 0.36096(18) 0.0416(9) Uani 1 1 d . . . . .
H65 H 0.461347 0.321119 0.368011 0.050 Uiso 1 1 calc R U . . .
C66 C 0.3480(2) 0.3110(2) 0.34436(17) 0.0364(8) Uani 1 1 d . . . . .
H66 H 0.347253 0.263780 0.341264 0.044 Uiso 1 1 calc R U . . .
C67 C 0.2813(2) 0.3454(2) 0.33223(17) 0.0383(9) Uani 1 1 d . . . . .
H67 H 0.234596 0.321786 0.319834 0.046 Uiso 1 1 calc R U . . .
C68 C 0.2821(2) 0.4147(2) 0.33804(19) 0.0418(9) Uani 1 1 d . . . . .
C69 C 0.2119(3) 0.4517(3) 0.3238(3) 0.0609(13) Uani 1 1 d . . . . .
H69A H 0.224543 0.497391 0.341691 0.091 Uiso 1 1 calc R U . . .
H69B H 0.182808 0.430165 0.348725 0.091 Uiso 1 1 calc R U . . .
H69C H 0.181099 0.452495 0.271240 0.091 Uiso 1 1 calc R U . . .
C70 C 0.5515(5) 0.0041(6) 0.5609(7) 0.060(3) Uani 0.5 1 d D U P A -1
H70 H 0.594916 0.005815 0.605731 0.072 Uiso 0.5 1 calc R U P A -1
C71 C 0.5551(8) -0.0099(6) 0.4944(8) 0.084(4) Uani 0.5 1 d D U P A -1
H71 H 0.604754 -0.018735 0.495936 0.100 Uiso 0.5 1 calc R U P A -1
C72 C 0.4957(8) -0.0126(8) 0.4256(8) 0.092(4) Uani 0.5 1 d D U P A -1
H72 H 0.506648 -0.023091 0.384299 0.111 Uiso 0.5 1 calc R U P A -1
C73 C 0.4166(8) 0.0006(8) 0.4164(7) 0.088(4) Uani 0.5 1 d D U P A -1
H73 H 0.373562 0.000823 0.371228 0.106 Uiso 0.5 1 calc R U P A -1
C74 C 0.4140(6) 0.0125(6) 0.4833(6) 0.055(2) Uani 0.5 1 d D U P A -1
H74 H 0.364155 0.019876 0.482108 0.066 Uiso 0.5 1 calc R U P A -1
C75 C 0.4743(5) 0.0155(5) 0.5542(6) 0.0426(19) Uani 0.5 1 d D U P A -1
C76 C 0.4633(8) 0.0343(6) 0.6224(7) 0.091(4) Uani 0.5 1 d D U P A -1
H76A H 0.426016 0.070606 0.611608 0.137 Uiso 0.5 1 calc R U P A -1
H76B H 0.512309 0.048960 0.659658 0.137 Uiso 0.5 1 calc R U P A -1
H76C H 0.444588 -0.004323 0.640411 0.137 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 C5 1.890(3) . ?
Br2 C6 1.895(3) . ?
Br3 C12 1.895(3) . ?
Br4 C13 1.892(3) . ?
Br5 C19 1.891(2) . ?
Br6 C20 1.897(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.568(3) . ?
C1 C9 1.567(4) . ?
C1 C16 1.569(3) . ?
C2 C3 1.522(4) . ?
C2 C22 1.515(3) . ?
C2 C29 1.541(4) . ?
C3 C4 1.395(3) . ?
C3 C8 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 C6 1.390(4) . ?
C6 C7 1.395(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(4) . ?
C8 C9 1.518(3) . ?
C9 C10 1.516(3) . ?
C9 C23 1.540(3) . ?
C10 C11 1.389(4) . ?
C10 C15 1.389(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C15 C16 1.519(4) . ?
C16 C17 1.526(3) . ?
C16 C26 1.542(4) . ?
C17 C18 1.391(3) . ?
C17 C22 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(4) . ?
C19 C20 1.396(4) . ?
C20 C21 1.378(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.527(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.524(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.519(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.526(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Br7 C36 1.887(3) . ?
Br8 C37 1.893(3) . ?
Br9 C43 1.887(3) . ?
Br10 C44 1.899(3) . ?
Br11 C50 1.898(3) . ?
Br12 C51 1.882(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.566(3) . ?
C32 C40 1.565(4) . ?
C32 C47 1.569(3) . ?
C33 C34 1.517(4) . ?
C33 C53 1.515(4) . ?
C33 C54 1.546(4) . ?
C34 C35 1.392(4) . ?
C34 C39 1.393(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C36 C37 1.397(4) . ?
C37 C38 1.390(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(4) . ?
C39 C40 1.518(3) . ?
C40 C41 1.522(4) . ?
C40 C57 1.547(3) . ?
C41 C42 1.387(4) . ?
C41 C46 1.385(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.405(4) . ?
C43 C44 1.387(4) . ?
C44 C45 1.387(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(4) . ?
C46 C47 1.519(4) . ?
C47 C48 1.524(3) . ?
C47 C60 1.537(4) . ?
C48 C49 1.384(4) . ?
C48 C53 1.385(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(4) . ?
C50 C51 1.392(4) . ?
C51 C52 1.392(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.526(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.526(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.521(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.529(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.516(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.510(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.361(6) . ?
C63 C68 1.394(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.397(6) . ?
C68 C69 1.454(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C70 C71 1.386(11) . ?
C70 C75 1.438(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.395(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.468(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.430(10) . ?
C75 C76 1.507(16) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 110.5 . . ?
C2 C1 C16 108.55(19) . . ?
C9 C1 H1 110.5 . . ?
C9 C1 C2 108.3(2) . . ?
C9 C1 C16 108.5(2) . . ?
C16 C1 H1 110.5 . . ?
C3 C2 C1 103.6(2) . . ?
C3 C2 C29 112.3(2) . . ?
C22 C2 C1 103.37(19) . . ?
C22 C2 C3 110.6(2) . . ?
C22 C2 C29 110.7(2) . . ?
C29 C2 C1 115.7(2) . . ?
C4 C3 C2 127.6(2) . . ?
C8 C3 C2 112.1(2) . . ?
C8 C3 C4 120.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 Br1 118.1(2) . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 Br1 121.6(2) . . ?
C5 C6 Br2 121.5(2) . . ?
C5 C6 C7 120.5(3) . . ?
C7 C6 Br2 118.0(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H7 120.5 . . ?
C3 C8 C9 112.2(2) . . ?
C7 C8 C3 120.6(2) . . ?
C7 C8 C9 127.1(2) . . ?
C8 C9 C1 103.8(2) . . ?
C8 C9 C23 111.5(2) . . ?
C10 C9 C1 103.6(2) . . ?
C10 C9 C8 111.1(2) . . ?
C10 C9 C23 111.3(2) . . ?
C23 C9 C1 115.1(2) . . ?
C11 C10 C9 127.2(2) . . ?
C11 C10 C15 120.7(2) . . ?
C15 C10 C9 112.1(2) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 Br3 118.3(2) . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 Br3 121.3(2) . . ?
C12 C13 Br4 121.5(2) . . ?
C14 C13 Br4 117.9(2) . . ?
C14 C13 C12 120.6(2) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 120.2(3) . . ?
C10 C15 C16 112.7(2) . . ?
C14 C15 C16 127.0(2) . . ?
C15 C16 C1 103.1(2) . . ?
C15 C16 C17 113.0(2) . . ?
C15 C16 C26 110.0(2) . . ?
C17 C16 C1 103.36(19) . . ?
C17 C16 C26 112.6(2) . . ?
C26 C16 C1 114.3(2) . . ?
C18 C17 C16 128.2(2) . . ?
C22 C17 C16 111.9(2) . . ?
C22 C17 C18 119.8(2) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(2) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 Br5 119.69(19) . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 Br5 120.16(19) . . ?
C19 C20 Br6 121.58(19) . . ?
C21 C20 Br6 117.9(2) . . ?
C21 C20 C19 120.6(2) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C2 112.8(2) . . ?
C21 C22 C2 126.3(2) . . ?
C21 C22 C17 120.9(2) . . ?
C9 C23 H23A 108.7 . . ?
C9 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C9 114.4(2) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.9(2) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C26 H26A 108.2 . . ?
C16 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 C16 116.3(2) . . ?
C27 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 111.7(2) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C29 H29A 108.4 . . ?
C2 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C2 115.5(2) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.0(2) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32 110.5 . . ?
C33 C32 C47 108.35(19) . . ?
C40 C32 H32 110.5 . . ?
C40 C32 C33 108.5(2) . . ?
C40 C32 C47 108.5(2) . . ?
C47 C32 H32 110.5 . . ?
C34 C33 C32 103.5(2) . . ?
C34 C33 C54 112.0(2) . . ?
C53 C33 C32 103.51(19) . . ?
C53 C33 C34 113.1(2) . . ?
C53 C33 C54 110.3(2) . . ?
C54 C33 C32 114.1(2) . . ?
C35 C34 C33 127.8(2) . . ?
C35 C34 C39 119.9(3) . . ?
C39 C34 C33 112.3(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 Br7 118.3(2) . . ?
C35 C36 C37 120.3(2) . . ?
C37 C36 Br7 121.4(2) . . ?
C36 C37 Br8 121.4(2) . . ?
C38 C37 Br8 118.3(2) . . ?
C38 C37 C36 120.4(3) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C34 C39 C40 112.0(2) . . ?
C38 C39 C34 120.7(2) . . ?
C38 C39 C40 127.2(2) . . ?
C39 C40 C32 103.6(2) . . ?
C39 C40 C41 112.0(2) . . ?
C39 C40 C57 111.9(2) . . ?
C41 C40 C32 103.4(2) . . ?
C41 C40 C57 110.8(2) . . ?
C57 C40 C32 114.7(2) . . ?
C42 C41 C40 127.1(2) . . ?
C46 C41 C40 112.3(2) . . ?
C46 C41 C42 120.6(2) . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.1(3) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 Br9 117.8(2) . . ?
C44 C43 Br9 122.4(2) . . ?
C44 C43 C42 119.7(3) . . ?
C43 C44 Br10 121.6(2) . . ?
C45 C44 Br10 117.5(2) . . ?
C45 C44 C43 120.9(2) . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.2(3) . . ?
C46 C45 H45 120.4 . . ?
C41 C46 C45 120.5(3) . . ?
C41 C46 C47 112.5(2) . . ?
C45 C46 C47 127.0(2) . . ?
C46 C47 C32 103.3(2) . . ?
C46 C47 C48 111.9(2) . . ?
C46 C47 C60 111.4(2) . . ?
C48 C47 C32 103.41(19) . . ?
C48 C47 C60 112.2(2) . . ?
C60 C47 C32 114.2(2) . . ?
C49 C48 C47 126.7(2) . . ?
C49 C48 C53 121.2(2) . . ?
C53 C48 C47 112.0(2) . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.8(2) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 Br11 118.4(2) . . ?
C49 C50 C51 120.4(2) . . ?
C51 C50 Br11 121.2(2) . . ?
C50 C51 Br12 121.7(2) . . ?
C52 C51 Br12 117.8(2) . . ?
C52 C51 C50 120.5(2) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 C51 119.0(2) . . ?
C53 C52 H52 120.5 . . ?
C48 C53 C33 112.7(2) . . ?
C48 C53 C52 120.1(2) . . ?
C52 C53 C33 127.1(2) . . ?
C33 C54 H54A 108.5 . . ?
C33 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C55 C54 C33 115.3(2) . . ?
C55 C54 H54A 108.5 . . ?
C55 C54 H54B 108.5 . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
C54 C55 C56 113.0(3) . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C40 C57 H57A 108.8 . . ?
C40 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 C40 114.0(2) . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
C57 C58 H58A 108.9 . . ?
C57 C58 H58B 108.9 . . ?
C57 C58 C59 113.2(2) . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 H58A 108.9 . . ?
C59 C58 H58B 108.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C47 C60 H60A 108.5 . . ?
C47 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C61 C60 C47 115.1(2) . . ?
C61 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
C60 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 C60 111.9(3) . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63 119.1 . . ?
C64 C63 C68 121.7(4) . . ?
C68 C63 H63 119.1 . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.4(4) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.2(4) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C67 120.2(4) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.4(4) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 C67 118.1(4) . . ?
C63 C68 C69 121.0(4) . . ?
C67 C68 C69 121.0(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 H70 123.9 . . ?
C71 C70 C75 112.1(9) . . ?
C75 C70 H70 123.9 . . ?
C70 C71 H71 115.6 . . ?
C70 C71 C72 128.9(11) . . ?
C72 C71 H71 115.6 . . ?
C71 C72 H72 119.8 . . ?
C71 C72 C73 120.4(11) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 125.1 . . ?
C74 C73 C72 109.8(10) . . ?
C74 C73 H73 125.1 . . ?
C73 C74 H74 114.8 . . ?
C73 C74 C75 130.3(10) . . ?
C75 C74 H74 114.8 . . ?
C70 C75 C76 117.1(9) . . ?
C74 C75 C70 118.4(9) . . ?
C74 C75 C76 124.3(9) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

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
Br1 C5 C6 Br2 3.8(3) . . . . ?
Br1 C5 C6 C7 -176.9(2) . . . . ?
Br2 C6 C7 C8 178.75(19) . . . . ?
Br3 C12 C13 Br4 1.4(3) . . . . ?
Br3 C12 C13 C14 -178.9(2) . . . . ?
Br4 C13 C14 C15 179.86(19) . . . . ?
Br5 C19 C20 Br6 -1.7(4) . . . . ?
Br5 C19 C20 C21 179.8(2) . . . . ?
Br6 C20 C21 C22 -177.0(2) . . . . ?
C1 C2 C3 C4 175.4(2) . . . . ?
C1 C2 C3 C8 -1.9(3) . . . . ?
C1 C2 C22 C17 -1.0(3) . . . . ?
C1 C2 C22 C21 -179.8(3) . . . . ?
C1 C2 C29 C30 58.3(3) . . . . ?
C1 C9 C10 C11 -178.6(3) . . . . ?
C1 C9 C10 C15 -0.3(3) . . . . ?
C1 C9 C23 C24 60.5(3) . . . . ?
C1 C16 C17 C18 178.8(3) . . . . ?
C1 C16 C17 C22 -1.2(3) . . . . ?
C1 C16 C26 C27 65.0(3) . . . . ?
C2 C1 C9 C8 -2.1(2) . . . . ?
C2 C1 C9 C10 -118.1(2) . . . . ?
C2 C1 C9 C23 120.1(2) . . . . ?
C2 C1 C16 C15 118.5(2) . . . . ?
C2 C1 C16 C17 0.6(3) . . . . ?
C2 C1 C16 C26 -122.1(2) . . . . ?
C2 C3 C4 C5 -177.4(2) . . . . ?
C2 C3 C8 C7 179.3(2) . . . . ?
C2 C3 C8 C9 0.6(3) . . . . ?
C2 C29 C30 C31 172.0(2) . . . . ?
C3 C2 C22 C17 109.3(3) . . . . ?
C3 C2 C22 C21 -69.5(3) . . . . ?
C3 C2 C29 C30 -60.4(3) . . . . ?
C3 C4 C5 Br1 177.38(19) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C3 C8 C9 C1 0.9(3) . . . . ?
C3 C8 C9 C10 111.6(2) . . . . ?
C3 C8 C9 C23 -123.5(2) . . . . ?
C4 C3 C8 C7 1.8(4) . . . . ?
C4 C3 C8 C9 -176.9(2) . . . . ?
C4 C5 C6 Br2 -177.2(2) . . . . ?
C4 C5 C6 C7 2.1(4) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 C3 -1.4(4) . . . . ?
C6 C7 C8 C9 177.1(2) . . . . ?
C7 C8 C9 C1 -177.7(2) . . . . ?
C7 C8 C9 C10 -67.0(3) . . . . ?
C7 C8 C9 C23 57.9(3) . . . . ?
C8 C3 C4 C5 -0.3(4) . . . . ?
C8 C9 C10 C11 70.6(3) . . . . ?
C8 C9 C10 C15 -111.1(3) . . . . ?
C8 C9 C23 C24 178.3(2) . . . . ?
C9 C1 C2 C3 2.4(2) . . . . ?
C9 C1 C2 C22 117.8(2) . . . . ?
C9 C1 C2 C29 -121.0(2) . . . . ?
C9 C1 C16 C15 1.1(2) . . . . ?
C9 C1 C16 C17 -116.9(2) . . . . ?
C9 C1 C16 C26 120.4(2) . . . . ?
C9 C10 C11 C12 177.4(2) . . . . ?
C9 C10 C15 C14 -176.4(2) . . . . ?
C9 C10 C15 C16 1.1(3) . . . . ?
C9 C23 C24 C25 167.4(3) . . . . ?
C10 C9 C23 C24 -57.0(3) . . . . ?
C10 C11 C12 Br3 179.2(2) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C10 C15 C16 C1 -1.3(3) . . . . ?
C10 C15 C16 C17 109.6(2) . . . . ?
C10 C15 C16 C26 -123.6(2) . . . . ?
C11 C10 C15 C14 2.0(4) . . . . ?
C11 C10 C15 C16 179.5(2) . . . . ?
C11 C12 C13 Br4 -178.6(2) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C10 -1.7(4) . . . . ?
C13 C14 C15 C16 -178.7(2) . . . . ?
C14 C15 C16 C1 176.0(2) . . . . ?
C14 C15 C16 C17 -73.2(3) . . . . ?
C14 C15 C16 C26 53.7(3) . . . . ?
C15 C10 C11 C12 -0.8(4) . . . . ?
C15 C16 C17 C18 68.1(4) . . . . ?
C15 C16 C17 C22 -111.9(3) . . . . ?
C15 C16 C26 C27 -179.6(2) . . . . ?
C16 C1 C2 C3 -115.2(2) . . . . ?
C16 C1 C2 C22 0.2(3) . . . . ?
C16 C1 C2 C29 121.4(2) . . . . ?
C16 C1 C9 C8 115.6(2) . . . . ?
C16 C1 C9 C10 -0.5(2) . . . . ?
C16 C1 C9 C23 -122.3(2) . . . . ?
C16 C17 C18 C19 -179.2(3) . . . . ?
C16 C17 C22 C2 1.4(3) . . . . ?
C16 C17 C22 C21 -179.7(3) . . . . ?
C16 C26 C27 C28 -171.0(2) . . . . ?
C17 C16 C26 C27 -52.6(3) . . . . ?
C17 C18 C19 Br5 179.0(2) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C17 C22 C2 -178.6(3) . . . . ?
C18 C17 C22 C21 0.3(4) . . . . ?
C18 C19 C20 Br6 178.1(2) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 1.6(4) . . . . ?
C20 C21 C22 C2 177.2(3) . . . . ?
C20 C21 C22 C17 -1.5(4) . . . . ?
C22 C2 C3 C4 65.2(3) . . . . ?
C22 C2 C3 C8 -112.1(2) . . . . ?
C22 C2 C29 C30 175.4(2) . . . . ?
C22 C17 C18 C19 0.9(4) . . . . ?
C23 C9 C10 C11 -54.3(4) . . . . ?
C23 C9 C10 C15 123.9(2) . . . . ?
C26 C16 C17 C18 -57.3(4) . . . . ?
C26 C16 C17 C22 122.6(3) . . . . ?
C29 C2 C3 C4 -59.0(3) . . . . ?
C29 C2 C3 C8 123.7(2) . . . . ?
C29 C2 C22 C17 -125.5(3) . . . . ?
C29 C2 C22 C21 55.7(4) . . . . ?
Br7 C36 C37 Br8 3.8(3) . . . . ?
Br7 C36 C37 C38 -176.8(2) . . . . ?
Br8 C37 C38 C39 178.5(2) . . . . ?
Br9 C43 C44 Br10 1.3(3) . . . . ?
Br9 C43 C44 C45 -178.9(2) . . . . ?
Br10 C44 C45 C46 179.31(19) . . . . ?
Br11 C50 C51 Br12 -4.1(4) . . . . ?
Br11 C50 C51 C52 177.8(2) . . . . ?
Br12 C51 C52 C53 -176.8(2) . . . . ?
C32 C33 C34 C35 178.7(3) . . . . ?
C32 C33 C34 C39 -1.8(3) . . . . ?
C32 C33 C53 C48 0.3(3) . . . . ?
C32 C33 C53 C52 178.7(3) . . . . ?
C32 C33 C54 C55 60.5(3) . . . . ?
C32 C40 C41 C42 178.9(2) . . . . ?
C32 C40 C41 C46 -3.8(3) . . . . ?
C32 C40 C57 C58 57.5(3) . . . . ?
C32 C47 C48 C49 -177.6(3) . . . . ?
C32 C47 C48 C53 0.7(3) . . . . ?
C32 C47 C60 C61 66.0(3) . . . . ?
C33 C32 C40 C39 2.4(3) . . . . ?
C33 C32 C40 C41 -114.6(2) . . . . ?
C33 C32 C40 C57 124.7(2) . . . . ?
C33 C32 C47 C46 116.3(2) . . . . ?
C33 C32 C47 C48 -0.4(3) . . . . ?
C33 C32 C47 C60 -122.6(2) . . . . ?
C33 C34 C35 C36 178.5(3) . . . . ?
C33 C34 C39 C38 -176.8(2) . . . . ?
C33 C34 C39 C40 3.6(3) . . . . ?
C33 C54 C55 C56 174.3(3) . . . . ?
C34 C33 C53 C48 111.7(3) . . . . ?
C34 C33 C53 C52 -70.0(4) . . . . ?
C34 C33 C54 C55 -56.6(3) . . . . ?
C34 C35 C36 Br7 177.8(2) . . . . ?
C34 C35 C36 C37 -1.7(4) . . . . ?
C34 C39 C40 C32 -3.7(3) . . . . ?
C34 C39 C40 C41 107.1(3) . . . . ?
C34 C39 C40 C57 -127.8(2) . . . . ?
C35 C34 C39 C38 2.8(4) . . . . ?
C35 C34 C39 C40 -176.9(2) . . . . ?
C35 C36 C37 Br8 -176.7(2) . . . . ?
C35 C36 C37 C38 2.7(4) . . . . ?
C36 C37 C38 C39 -1.0(4) . . . . ?
C37 C38 C39 C34 -1.8(4) . . . . ?
C37 C38 C39 C40 177.8(3) . . . . ?
C38 C39 C40 C32 176.7(3) . . . . ?
C38 C39 C40 C41 -72.5(3) . . . . ?
C38 C39 C40 C57 52.6(4) . . . . ?
C39 C34 C35 C36 -1.0(4) . . . . ?
C39 C40 C41 C42 68.0(3) . . . . ?
C39 C40 C41 C46 -114.7(2) . . . . ?
C39 C40 C57 C58 175.1(2) . . . . ?
C40 C32 C33 C34 -0.6(3) . . . . ?
C40 C32 C33 C53 117.7(2) . . . . ?
C40 C32 C33 C54 -122.5(2) . . . . ?
C40 C32 C47 C46 -1.2(2) . . . . ?
C40 C32 C47 C48 -118.0(2) . . . . ?
C40 C32 C47 C60 119.9(2) . . . . ?
C40 C41 C42 C43 176.5(2) . . . . ?
C40 C41 C46 C45 -175.4(2) . . . . ?
C40 C41 C46 C47 3.3(3) . . . . ?
C40 C57 C58 C59 170.7(3) . . . . ?
C41 C40 C57 C58 -59.1(3) . . . . ?
C41 C42 C43 Br9 179.4(2) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
C41 C46 C47 C32 -1.2(3) . . . . ?
C41 C46 C47 C48 109.4(2) . . . . ?
C41 C46 C47 C60 -124.2(2) . . . . ?
C42 C41 C46 C45 2.1(4) . . . . ?
C42 C41 C46 C47 -179.2(2) . . . . ?
C42 C43 C44 Br10 -177.9(2) . . . . ?
C42 C43 C44 C45 1.9(4) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C44 C45 C46 C41 -1.5(4) . . . . ?
C44 C45 C46 C47 179.9(2) . . . . ?
C45 C46 C47 C32 177.4(2) . . . . ?
C45 C46 C47 C48 -72.0(3) . . . . ?
C45 C46 C47 C60 54.4(3) . . . . ?
C46 C41 C42 C43 -0.6(4) . . . . ?
C46 C47 C48 C49 71.9(3) . . . . ?
C46 C47 C48 C53 -109.8(3) . . . . ?
C46 C47 C60 C61 -177.5(2) . . . . ?
C47 C32 C33 C34 -118.2(2) . . . . ?
C47 C32 C33 C53 0.1(3) . . . . ?
C47 C32 C33 C54 119.9(2) . . . . ?
C47 C32 C40 C39 119.9(2) . . . . ?
C47 C32 C40 C41 2.9(2) . . . . ?
C47 C32 C40 C57 -117.8(2) . . . . ?
C47 C48 C49 C50 179.1(3) . . . . ?
C47 C48 C53 C33 -0.7(3) . . . . ?
C47 C48 C53 C52 -179.2(3) . . . . ?
C47 C60 C61 C62 -174.3(2) . . . . ?
C48 C47 C60 C61 -51.2(3) . . . . ?
C48 C49 C50 Br11 -179.0(2) . . . . ?
C48 C49 C50 C51 0.0(4) . . . . ?
C49 C48 C53 C33 177.7(3) . . . . ?
C49 C48 C53 C52 -0.8(4) . . . . ?
C49 C50 C51 Br12 176.9(2) . . . . ?
C49 C50 C51 C52 -1.1(5) . . . . ?
C50 C51 C52 C53 1.3(5) . . . . ?
C51 C52 C53 C33 -178.6(3) . . . . ?
C51 C52 C53 C48 -0.4(4) . . . . ?
C53 C33 C34 C35 67.4(3) . . . . ?
C53 C33 C34 C39 -113.1(2) . . . . ?
C53 C33 C54 C55 176.5(2) . . . . ?
C53 C48 C49 C50 0.9(4) . . . . ?
C54 C33 C34 C35 -58.0(3) . . . . ?
C54 C33 C34 C39 121.6(2) . . . . ?
C54 C33 C53 C48 -122.1(3) . . . . ?
C54 C33 C53 C52 56.3(4) . . . . ?
C57 C40 C41 C42 -57.8(3) . . . . ?
C57 C40 C41 C46 119.5(2) . . . . ?
C60 C47 C48 C49 -54.1(4) . . . . ?
C60 C47 C48 C53 124.2(2) . . . . ?
C63 C64 C65 C66 -0.4(6) . . . . ?
C64 C63 C68 C67 1.6(6) . . . . ?
C64 C63 C68 C69 -177.3(4) . . . . ?
C64 C65 C66 C67 1.7(5) . . . . ?
C65 C66 C67 C68 -1.3(5) . . . . ?
C66 C67 C68 C63 -0.4(5) . . . . ?
C66 C67 C68 C69 178.6(3) . . . . ?
C68 C63 C64 C65 -1.3(6) . . . . ?
C70 C71 C72 C73 0.3(16) . . . . ?
C71 C70 C75 C74 -1.0(13) . . . . ?
C71 C70 C75 C76 -177.2(8) . . . . ?
C71 C72 C73 C74 -1.9(19) . . . . ?
C72 C73 C74 C75 2(2) . . . . ?
C73 C74 C75 C70 -0.8(17) . . . . ?
C73 C74 C75 C76 175.1(13) . . . . ?
C75 C70 C71 C72 1.2(11) . . . . ?

_olex2_date_sample_data_collection 2021-02-11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.444
_oxdiff_exptl_absorpt_empirical_full_min 0.875
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2325783'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

# was franke16

_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
maurice.franke@uni-bielefeld.de
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H81 Si6, 2.5[C6H6], 1[C6H6]'
_chemical_formula_sum            'C82 H102 Si6'
_chemical_formula_weight         1256.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C61 H82 Si6'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.3971(4)
_cell_length_b                   25.3293(3)
_cell_length_c                   24.4731(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.9320(10)
_cell_angle_gamma                90
_cell_volume                     16728.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    71305
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0920
_cell_measurement_theta_min      3.4560
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.644
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 4 0.0839
-1 -5 -4 0.0839
5 -1 -1 0.0807
-5 1 1 0.0807
0 -4 5 0.1066
0 4 -5 0.1066
1 -1 5 0.0624

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9979 5.0388 3.9905 -0.4003 -0.0565 0.0622
-0.9979 -5.0388 -3.9905 0.4003 0.0565 -0.0622
5.0171 -1.0172 -0.9838 -0.0313 0.0241 -0.2865
-5.0171 1.0172 0.9838 0.0313 -0.0241 0.2865
-0.0312 -3.9752 5.0401 -0.0825 0.3937 0.0067
0.0312 3.9752 -5.0401 0.0825 -0.3937 -0.0067
0.9791 -0.9692 5.0267 -0.2195 0.2604 -0.0057

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            166256
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.718
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  27.00   1.00    3.00    --  -38.50  32.00-110.00   81
  2  ω    -56.00  32.00   1.00    3.00    --  -38.50  37.00 -30.00   88
  3  ω    -59.00  33.00   1.00    3.00    --  -38.50  37.00 150.00   92
  4  ω    -56.00  14.00   1.00    3.00    --  -38.50  37.00  60.00   70
  5  ω    -86.00 -47.00   1.00    3.00    --  -38.50 125.00 -60.00   39
  6  ω     12.00  39.00   1.00    3.00    --   42.70  80.00-127.93   27
  7  ω     18.00  79.00   1.00    3.00    --   42.70  57.00 -60.00   61
  8  ω     12.00  37.00   1.00    3.00    --   42.70  80.00 117.21   25
  9  ω     12.00  41.00   1.00    3.00    --   42.70  82.00 176.37   29
 10  ω     25.00 109.00   1.00    3.00    --   42.70  32.00-110.00   84
 11  ω     46.00  97.00   1.00    3.00    --   42.70-125.00-180.00   51
 12  ω     12.00  40.00   1.00    3.00    --   42.70  78.00  56.01   28
 13  ω     20.00  51.00   1.00    3.00    --   42.70  57.00 150.00   31
 14  ω     11.00  38.00   1.00    3.00    --   42.70  82.00 -88.36   27
 15  ω     54.00 105.00   1.00    3.00    --   42.70  57.00 150.00   51
 16  ω     13.00  40.00   1.00    3.00    --   42.70  78.00  -5.75   27
 17  ω     20.00  89.00   1.00    3.00    --   42.70  57.00  90.00   69
 18  ω     18.00  96.00   1.00    3.00    --   42.70  57.00   0.00   78
 19  ω     86.00 158.00   1.00   12.50    --  111.00  58.00 104.79   72
 20  ω     82.00 171.00   1.00   12.50    --  111.00  71.00  10.56   89
 21  ω     86.00 167.00   1.00   12.50    --  111.00  57.00 115.81   81
 22  ω     84.00 176.00   1.00   12.50    --  111.00  63.00 -18.23   92
 23  ω     42.00  69.00   1.00   12.50    --  111.00-100.00 158.30   27
 24  ω     41.00 108.00   1.00   12.50    --  111.00-107.00  89.12   67
 25  ω     78.00 107.00   1.00   12.50    --  111.00-100.00 158.30   29
 26  ω     89.00 119.00   1.00   12.50    --  111.00  45.00  90.00   30
 27  ω     43.00 113.00   1.00   12.50    --  111.00-125.00 -30.00   70
 28  ω     31.00 107.00   1.00   12.50    --  111.00 -94.00 -30.00   76
 29  ω     89.00 116.00   1.00   12.50    --  111.00  45.00 -30.00   27
 30  ω     85.00 111.00   1.00   12.50    --  111.00  60.00 -36.52   26
 31  ω     87.00 176.00   1.00   12.50    --  111.00  54.00  50.67   89
 32  ω    121.00 148.00   1.00   12.50    --  111.00  57.00 -81.00   27
 33  ω    100.00 126.00   1.00   12.50    --  111.00-143.00 -66.53   26
 34  ω     83.00 177.00   1.00   12.50    --  111.00  68.00 -73.96   94
 35  ω     85.00 111.00   1.00   12.50    --  111.00  61.00  88.90   26
 36  ω     83.00 109.00   1.00   12.50    --  111.00  67.00   4.14   26
 37  ω     85.00 112.00   1.00   12.50    --  111.00  61.00 150.00   27
 38  ω     85.00 111.00   1.00   12.50    --  111.00  61.00  60.00   26
 39  ω    118.00 178.00   1.00   12.50    --  111.00  69.00 165.36   60
 40  ω     82.00 178.00   1.00   12.50    --  111.00  71.00-115.04   96
 41  ω    121.00 148.00   1.00   12.50    --  111.00  56.00-124.14   27
 42  ω     43.00 132.00   1.00   12.50    --  111.00 -61.00 150.00   89
 43  ω     85.00 112.00   1.00   12.50    --  111.00  61.00 -60.00   27
 44  ω    139.00 178.00   1.00   12.50    --  111.00  61.00 -60.00   39
 45  ω     90.00 116.00   1.00   12.50    --  111.00  45.00-150.00   26
 46  ω     32.00  85.00   1.00   12.50    --  111.00 -94.00  30.00   53
 47  ω     85.00 112.00   1.00   12.50    --  111.00  61.00  30.00   27
 48  ω     85.00 112.00   1.00   12.50    --  111.00  61.00 -30.00   27
 49  ω     89.00 136.00   1.00   12.50    --  111.00  45.00-180.00   47
 50  ω     89.00 115.00   1.00   12.50    --  111.00  45.00-120.00   26
 51  ω     86.00 176.00   1.00   12.50    --  111.00  61.00   0.00   90
 52  ω     85.00 111.00   1.00   12.50    --  111.00  60.00 144.07   26
 53  ω     83.00 110.00   1.00   12.50    --  111.00  69.00 165.36   27
 54  ω    126.00 162.00   1.00   12.50    --  111.00  45.00  90.00   36
 55  ω     43.00 118.00   1.00   12.50    --  111.00 -61.00  60.00   75
 56  ω     85.00 122.00   1.00   12.50    --  111.00  61.00-120.00   37
 57  ω    119.00 175.00   1.00   12.50    --  111.00  61.00-150.00   56
 58  ω     83.00 109.00   1.00   12.50    --  111.00  70.00  73.18   26
 59  ω     84.00 111.00   1.00   12.50    --  111.00  63.00  46.69   27
 60  ω     85.00 112.00   1.00   12.50    --  111.00  61.00-150.00   27
 61  ω     86.00 113.00   1.00   12.50    --  111.00  57.00 -92.78   27
 62  ω     85.00 112.00   1.00   12.50    --  111.00  61.00-180.00   27
 63  ω     82.00 108.00   1.00   12.50    --  111.00  71.00 -86.44   26
 64  ω     84.00 178.00   1.00   12.50    --  111.00  63.00 123.38   94
 65  ω     86.00 114.00   1.00   12.50    --  111.00  56.00-124.14   28
 66  ω     86.00 113.00   1.00   12.50    --  111.00  57.00 -81.00   27
 67  ω     84.00 111.00   1.00   12.50    --  111.00  63.00 -10.63   27
;
_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      -0.0230766000
_diffrn_orient_matrix_UB_12      -0.0380470000
_diffrn_orient_matrix_UB_13      -0.0465130000
_diffrn_orient_matrix_UB_21      0.0038764000
_diffrn_orient_matrix_UB_22      -0.0454617000
_diffrn_orient_matrix_UB_23      0.0422866000
_diffrn_orient_matrix_UB_31      -0.0520942000
_diffrn_orient_matrix_UB_32      0.0134565000
_diffrn_orient_matrix_UB_33      0.0116117000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15581
_reflns_number_total             17424
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         17424
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.052
_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)+(0.1613P)²+39.5396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2880
_refine_ls_wR_factor_ref         0.2938
_refine_special_details          
;
Disorder over two sites of C39, C40, C41 (57:43), of C54, C55, C56 (54:46). and of Si6, C59, C60, C61 (66:34). Displacement parameter were restrained with RIGU.
Disorder of solvent. A solvent mask was calculated and 1258 electrons were 
found in a volume of 5420Å^3 in 2 voids. 
This is consistent with the presence of 
2.5[C6H6], 1[C6H6] per formula unit 
which account for 1176.0 electrons.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Si2, C37, C38, C39A, C39B, C40A, C40B, C41A, C41B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Si6A, Si6B, C58, C59A, C59B, C60A, C60B, C61A, C61B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Si5, C53, C54A, C54B, C55A, C55B, C56A, C56B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Sof(C39B)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40B)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=Sof(C41B)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(1)
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=FVAR(1)
 Sof(C54B)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55B)=Sof(H55A)=Sof(H55B)=
 Sof(H55C)=Sof(C56B)=Sof(H56A)=Sof(H56B)=Sof(H56C)=1-FVAR(2)
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=FVAR(2)
 Sof(Si6B)=Sof(C59B)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60B)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=Sof(C61B)=Sof(H61A)=Sof(H61B)=Sof(H61C)=1-FVAR(3)
 Sof(Si6A)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60A)=Sof(H60D)=
 Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B)
4.b Me refined with riding coordinates:
 C39A(H39D,H39E,H39F), C39B(H39A,H39B,H39C), C40A(H40D,H40E,H40F), C40B(H40A,
 H40B,H40C), C41A(H41D,H41E,H41F), C41B(H41A,H41B,H41C), C54A(H54D,H54E,H54F),
 C54B(H54A,H54B,H54C), C55A(H55D,H55E,H55F), C55B(H55A,H55B,H55C), C56A(H56D,
 H56E,H56F), C56B(H56A,H56B,H56C), C59A(H59A,H59B,H59C), C59B(H59D,H59E,H59F),
 C60A(H60D,H60E,H60F), C60B(H60A,H60B,H60C), C61A(H61D,H61E,H61F), C61B(H61A,
 H61B,H61C)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C18(H18), C21(H21)
4.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46993(4) 0.35853(4) 0.51687(4) 0.0553(3) Uani 1 1 d . . . . .
Si2 Si 0.34402(5) 0.54511(6) 0.44180(4) 0.0723(3) Uani 1 1 d . U . . .
Si3 Si 0.45607(6) 0.85336(5) 0.47468(4) 0.0787(4) Uani 1 1 d . . . . .
Si4 Si 0.65919(5) 0.90141(4) 0.58636(6) 0.0705(3) Uani 1 1 d . . . . .
Si5 Si 0.84657(4) 0.58550(5) 0.66851(7) 0.0878(4) Uani 1 1 d . U . . .
Si6A Si 0.78786(8) 0.39511(7) 0.73069(8) 0.0556(5) Uani 0.657(6) 1 d . U P A 1
Si6B Si 0.7684(2) 0.3787(2) 0.7387(2) 0.0865(15) Uani 0.343(6) 1 d . U P A 2
C1 C 0.54063(10) 0.62858(10) 0.76474(11) 0.0365(5) Uani 1 1 d . . . . .
C2 C 0.54998(11) 0.56829(10) 0.75599(12) 0.0401(6) Uani 1 1 d . . . . .
C3 C 0.51500(11) 0.55538(10) 0.70282(12) 0.0396(6) Uani 1 1 d . . . . .
C4 C 0.51072(11) 0.50773(11) 0.67376(13) 0.0448(6) Uani 1 1 d . . . . .
H4 H 0.530508 0.478369 0.687942 0.054 Uiso 1 1 calc R . . . .
C5 C 0.47743(11) 0.50304(11) 0.62388(13) 0.0459(7) Uani 1 1 d . . . . .
C6 C 0.44695(11) 0.54649(11) 0.60396(12) 0.0437(6) Uani 1 1 d . . . . .
C7 C 0.45142(11) 0.59411(11) 0.63437(12) 0.0413(6) Uani 1 1 d . . . . .
H7 H 0.430880 0.623369 0.621638 0.050 Uiso 1 1 calc R . . . .
C8 C 0.48567(10) 0.59807(10) 0.68262(11) 0.0375(5) Uani 1 1 d . . . . .
C9 C 0.49769(10) 0.64715(10) 0.71853(11) 0.0357(5) Uani 1 1 d . . . . .
C10 C 0.52087(9) 0.68997(10) 0.68798(11) 0.0348(5) Uani 1 1 d . . . . .
C11 C 0.49826(10) 0.71997(10) 0.64414(11) 0.0375(5) Uani 1 1 d . . . . .
H11 H 0.464378 0.714197 0.628919 0.045 Uiso 1 1 calc R . . . .
C12 C 0.52525(10) 0.75928(10) 0.62172(11) 0.0386(5) Uani 1 1 d . . . . .
C13 C 0.57574(10) 0.76735(11) 0.64484(12) 0.0407(6) Uani 1 1 d . . . . .
C14 C 0.59825(10) 0.73546(11) 0.68828(13) 0.0413(6) Uani 1 1 d . . . . .
H14 H 0.632330 0.740106 0.703336 0.050 Uiso 1 1 calc R . . . .
C15 C 0.57074(10) 0.69674(10) 0.70964(11) 0.0359(5) Uani 1 1 d . . . . .
C16 C 0.58856(10) 0.65958(10) 0.75767(11) 0.0362(5) Uani 1 1 d . . . . .
C17 C 0.62341(10) 0.61698(11) 0.74342(11) 0.0379(5) Uani 1 1 d . . . . .
C18 C 0.67051(10) 0.62403(11) 0.73112(12) 0.0421(6) Uani 1 1 d . . . . .
H18 H 0.683371 0.658502 0.727878 0.050 Uiso 1 1 calc R . . . .
C19 C 0.69912(11) 0.57886(13) 0.72347(13) 0.0474(7) Uani 1 1 d . . . . .
C20 C 0.68008(12) 0.52826(12) 0.73055(13) 0.0463(6) Uani 1 1 d . . . . .
C21 C 0.63201(12) 0.52255(11) 0.74106(12) 0.0448(6) Uani 1 1 d . . . . .
H21 H 0.618701 0.488313 0.744509 0.054 Uiso 1 1 calc R . . . .
C22 C 0.60363(11) 0.56685(11) 0.74649(11) 0.0395(6) Uani 1 1 d . . . . .
C23 C 0.54262(13) 0.53243(12) 0.80452(14) 0.0505(7) Uani 1 1 d . . . . .
H23A H 0.551885 0.495948 0.796007 0.061 Uiso 1 1 calc R . . . .
H23B H 0.565660 0.543989 0.838083 0.061 Uiso 1 1 calc R . . . .
C24 C 0.49059(15) 0.53161(14) 0.81766(16) 0.0606(9) Uani 1 1 d . . . . .
H24A H 0.467405 0.518329 0.785001 0.073 Uiso 1 1 calc R . . . .
H24B H 0.480531 0.568054 0.825242 0.073 Uiso 1 1 calc R . . . .
C25 C 0.4869(2) 0.49688(18) 0.8676(2) 0.0844(14) Uani 1 1 d . . . . .
H25A H 0.496778 0.460735 0.860158 0.127 Uiso 1 1 calc GR . . . .
H25B H 0.452720 0.496885 0.874365 0.127 Uiso 1 1 calc GR . . . .
H25C H 0.508964 0.510653 0.900277 0.127 Uiso 1 1 calc GR . . . .
C26 C 0.45119(10) 0.66712(10) 0.74003(12) 0.0390(6) Uani 1 1 d . . . . .
H26A H 0.424794 0.673907 0.707735 0.047 Uiso 1 1 calc R . . . .
H26B H 0.439325 0.638683 0.762215 0.047 Uiso 1 1 calc R . . . .
C27 C 0.45863(11) 0.71713(11) 0.77544(13) 0.0429(6) Uani 1 1 d . . . . .
H27A H 0.486573 0.711647 0.806420 0.051 Uiso 1 1 calc R . . . .
H27B H 0.467478 0.746692 0.752555 0.051 Uiso 1 1 calc R . . . .
C28 C 0.41258(13) 0.73188(12) 0.79889(16) 0.0550(8) Uani 1 1 d . . . . .
H28A H 0.385353 0.739585 0.768369 0.083 Uiso 1 1 calc GR . . . .
H28B H 0.419493 0.763156 0.822538 0.083 Uiso 1 1 calc GR . . . .
H28C H 0.403214 0.702420 0.820895 0.083 Uiso 1 1 calc GR . . . .
C29 C 0.61227(10) 0.69094(11) 0.80970(12) 0.0417(6) Uani 1 1 d . . . . .
H29A H 0.640113 0.711980 0.800270 0.050 Uiso 1 1 calc R . . . .
H29B H 0.587346 0.716033 0.819262 0.050 Uiso 1 1 calc R . . . .
C30 C 0.63162(13) 0.65773(14) 0.86093(13) 0.0524(7) Uani 1 1 d . . . . .
H30A H 0.603996 0.636592 0.870753 0.063 Uiso 1 1 calc R . . . .
H30B H 0.656993 0.632891 0.851955 0.063 Uiso 1 1 calc R . . . .
C31 C 0.65383(16) 0.69047(17) 0.91006(16) 0.0676(10) Uani 1 1 d . . . . .
H31A H 0.679281 0.713774 0.899669 0.101 Uiso 1 1 calc GR . . . .
H31B H 0.668864 0.667213 0.940340 0.101 Uiso 1 1 calc GR . . . .
H31C H 0.627866 0.711794 0.922260 0.101 Uiso 1 1 calc GR . . . .
C32 C 0.47423(12) 0.45517(12) 0.59227(15) 0.0514(7) Uani 1 1 d . . . . .
C33 C 0.47227(13) 0.41523(13) 0.56490(15) 0.0543(8) Uani 1 1 d . . . . .
C34 C 0.53502(15) 0.33537(15) 0.51790(19) 0.0672(10) Uani 1 1 d . . . . .
H34A H 0.554043 0.363296 0.503462 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.534655 0.303784 0.494699 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.550408 0.326905 0.556064 0.101 Uiso 1 1 calc GR . . . .
C35 C 0.43247(17) 0.30526(15) 0.5403(2) 0.0721(11) Uani 1 1 d . . . . .
H35A H 0.449554 0.291358 0.575923 0.108 Uiso 1 1 calc GR . . . .
H35B H 0.427918 0.276866 0.512738 0.108 Uiso 1 1 calc GR . . . .
H35C H 0.400066 0.319281 0.544852 0.108 Uiso 1 1 calc GR . . . .
C36 C 0.44142(17) 0.38093(18) 0.44642(18) 0.0723(11) Uani 1 1 d . . . . .
H36A H 0.406778 0.390669 0.446243 0.108 Uiso 1 1 calc GR . . . .
H36B H 0.442864 0.352324 0.419781 0.108 Uiso 1 1 calc GR . . . .
H36C H 0.459563 0.411633 0.436006 0.108 Uiso 1 1 calc GR . . . .
C37 C 0.41282(13) 0.54385(13) 0.55321(14) 0.0544(6) Uani 1 1 d . U . . .
C38 C 0.38429(16) 0.54366(17) 0.51011(17) 0.0694(8) Uani 1 1 d . U . . .
C39A C 0.2960(4) 0.4982(5) 0.4356(4) 0.0937(16) Uani 0.567(8) 1 d . U P B 1
H39D H 0.276020 0.504351 0.464526 0.141 Uiso 0.567(8) 1 calc R . P B 1
H39E H 0.275029 0.501551 0.399017 0.141 Uiso 0.567(8) 1 calc R . P B 1
H39F H 0.310254 0.462660 0.439687 0.141 Uiso 0.567(8) 1 calc R . P B 1
C39B C 0.3166(6) 0.4759(6) 0.4277(6) 0.0941(18) Uani 0.433(8) 1 d . U P B 2
H39A H 0.294868 0.475322 0.391474 0.141 Uiso 0.433(8) 1 calc R . P B 2
H39B H 0.343481 0.450289 0.427903 0.141 Uiso 0.433(8) 1 calc R . P B 2
H39C H 0.297451 0.466521 0.456664 0.141 Uiso 0.433(8) 1 calc R . P B 2
C40A C 0.3174(3) 0.6120(4) 0.4293(3) 0.0825(11) Uani 0.567(8) 1 d . U P B 1
H40D H 0.344264 0.638053 0.432818 0.124 Uiso 0.567(8) 1 calc R . P B 1
H40E H 0.297800 0.613820 0.391879 0.124 Uiso 0.567(8) 1 calc R . P B 1
H40F H 0.296107 0.619726 0.456630 0.124 Uiso 0.567(8) 1 calc R . P B 1
C40B C 0.2814(4) 0.5754(6) 0.4617(5) 0.0900(16) Uani 0.433(8) 1 d . U P B 2
H40A H 0.256204 0.578361 0.428147 0.135 Uiso 0.433(8) 1 calc R . P B 2
H40B H 0.269267 0.552140 0.488393 0.135 Uiso 0.433(8) 1 calc R . P B 2
H40C H 0.288291 0.610456 0.478169 0.135 Uiso 0.433(8) 1 calc R . P B 2
C41A C 0.3886(5) 0.5453(5) 0.3942(5) 0.0868(15) Uani 0.567(8) 1 d . U P B 1
H41D H 0.412420 0.574074 0.404126 0.130 Uiso 0.567(8) 1 calc R . P B 1
H41E H 0.406316 0.511507 0.396834 0.130 Uiso 0.567(8) 1 calc R . P B 1
H41F H 0.371091 0.550398 0.356164 0.130 Uiso 0.567(8) 1 calc R . P B 1
C41B C 0.3880(7) 0.5274(6) 0.3915(7) 0.0865(17) Uani 0.433(8) 1 d . U P B 2
H41A H 0.369566 0.527162 0.353453 0.130 Uiso 0.433(8) 1 calc R . P B 2
H41B H 0.414660 0.553576 0.394657 0.130 Uiso 0.433(8) 1 calc R . P B 2
H41C H 0.402238 0.492342 0.400741 0.130 Uiso 0.433(8) 1 calc R . P B 2
C42 C 0.50157(12) 0.79018(12) 0.57571(12) 0.0460(6) Uani 1 1 d . . . . .
C43 C 0.48219(14) 0.81564(13) 0.53671(13) 0.0539(8) Uani 1 1 d . . . . .
C44 C 0.3933(3) 0.8287(4) 0.4474(2) 0.149(4) Uani 1 1 d . . . . .
H44A H 0.394954 0.791029 0.438724 0.223 Uiso 1 1 calc GR . . . .
H44B H 0.379573 0.848173 0.413610 0.223 Uiso 1 1 calc GR . . . .
H44C H 0.372004 0.833767 0.475268 0.223 Uiso 1 1 calc GR . . . .
C45 C 0.4556(3) 0.9246(2) 0.4947(2) 0.117(2) Uani 1 1 d . . . . .
H45A H 0.434814 0.929281 0.523175 0.176 Uiso 1 1 calc GR . . . .
H45B H 0.442253 0.945829 0.462038 0.176 Uiso 1 1 calc GR . . . .
H45C H 0.489483 0.936101 0.509398 0.176 Uiso 1 1 calc GR . . . .
C46 C 0.4954(2) 0.8423(2) 0.42191(19) 0.0939(16) Uani 1 1 d . . . . .
H46A H 0.528062 0.858234 0.434348 0.141 Uiso 1 1 calc GR . . . .
H46B H 0.479945 0.858586 0.386839 0.141 Uiso 1 1 calc GR . . . .
H46C H 0.499220 0.804328 0.416459 0.141 Uiso 1 1 calc GR . . . .
C47 C 0.60319(12) 0.80916(12) 0.62499(14) 0.0485(7) Uani 1 1 d . . . . .
C48 C 0.62653(13) 0.84473(13) 0.60979(16) 0.0558(8) Uani 1 1 d . . . . .
C49 C 0.6199(3) 0.9237(3) 0.5196(3) 0.126(3) Uani 1 1 d . . . . .
H49A H 0.612819 0.893488 0.494393 0.190 Uiso 1 1 calc GR . . . .
H49B H 0.637700 0.950765 0.502199 0.190 Uiso 1 1 calc GR . . . .
H49C H 0.588706 0.938386 0.527282 0.190 Uiso 1 1 calc GR . . . .
C50 C 0.6640(2) 0.9550(2) 0.6383(3) 0.120(3) Uani 1 1 d . . . . .
H50A H 0.631004 0.969564 0.639088 0.181 Uiso 1 1 calc GR . . . .
H50B H 0.685708 0.982835 0.628470 0.181 Uiso 1 1 calc GR . . . .
H50C H 0.677851 0.940839 0.675033 0.181 Uiso 1 1 calc GR . . . .
C51 C 0.72037(19) 0.8803(2) 0.5732(3) 0.0992(18) Uani 1 1 d . . . . .
H51A H 0.740392 0.867827 0.607896 0.149 Uiso 1 1 calc GR . . . .
H51B H 0.737052 0.910224 0.558909 0.149 Uiso 1 1 calc GR . . . .
H51C H 0.716264 0.851696 0.545883 0.149 Uiso 1 1 calc GR . . . .
C52 C 0.74742(13) 0.58394(14) 0.70860(17) 0.0587(9) Uani 1 1 d . . . . .
C53 C 0.78711(15) 0.58574(17) 0.6940(2) 0.0810(9) Uani 1 1 d . U . . .
C54A C 0.8346(3) 0.5708(5) 0.5890(5) 0.0918(16) Uani 0.538(14) 1 d . U P C 1
H54D H 0.866160 0.570669 0.575365 0.138 Uiso 0.538(14) 1 calc R . P C 1
H54E H 0.818594 0.536255 0.582186 0.138 Uiso 0.538(14) 1 calc R . P C 1
H54F H 0.812916 0.598149 0.569550 0.138 Uiso 0.538(14) 1 calc R . P C 1
C54B C 0.8362(4) 0.5408(6) 0.6078(7) 0.0899(18) Uani 0.462(14) 1 d . U P C 2
H54A H 0.812463 0.556937 0.577893 0.135 Uiso 0.462(14) 1 calc R . P C 2
H54B H 0.867644 0.534623 0.594884 0.135 Uiso 0.462(14) 1 calc R . P C 2
H54C H 0.822928 0.507056 0.618353 0.135 Uiso 0.462(14) 1 calc R . P C 2
C55A C 0.8711(4) 0.6600(4) 0.6722(7) 0.0832(15) Uani 0.538(14) 1 d . U P C 1
H55D H 0.902853 0.661504 0.658882 0.125 Uiso 0.538(14) 1 calc R . P C 1
H55E H 0.846910 0.682451 0.648791 0.125 Uiso 0.538(14) 1 calc R . P C 1
H55F H 0.875635 0.672471 0.710604 0.125 Uiso 0.538(14) 1 calc R . P C 1
C55B C 0.8687(5) 0.6486(5) 0.6589(6) 0.076(2) Uani 0.462(14) 1 d . U P C 2
H55A H 0.842374 0.669573 0.636826 0.114 Uiso 0.462(14) 1 calc R . P C 2
H55B H 0.879108 0.665452 0.695076 0.114 Uiso 0.462(14) 1 calc R . P C 2
H55C H 0.897001 0.646209 0.639453 0.114 Uiso 0.462(14) 1 calc R . P C 2
C56A C 0.8921(4) 0.5500(5) 0.7280(6) 0.0856(16) Uani 0.538(14) 1 d . U P C 1
H56D H 0.925123 0.548040 0.717941 0.128 Uiso 0.538(14) 1 calc R . P C 1
H56E H 0.893806 0.570020 0.762549 0.128 Uiso 0.538(14) 1 calc R . P C 1
H56F H 0.879959 0.514264 0.733176 0.128 Uiso 0.538(14) 1 calc R . P C 1
C56B C 0.8878(5) 0.5425(5) 0.7067(7) 0.0840(14) Uani 0.462(14) 1 d . U P C 2
H56A H 0.871544 0.508320 0.709463 0.126 Uiso 0.462(14) 1 calc R . P C 2
H56B H 0.916543 0.537665 0.688295 0.126 Uiso 0.462(14) 1 calc R . P C 2
H56C H 0.898651 0.556907 0.743917 0.126 Uiso 0.462(14) 1 calc R . P C 2
C57 C 0.71112(13) 0.48298(14) 0.72799(15) 0.0570(8) Uani 1 1 d . . . . .
C58 C 0.73817(17) 0.44571(17) 0.7269(2) 0.0739(9) Uani 1 1 d . U . . .
C59A C 0.8160(3) 0.3943(3) 0.6667(3) 0.0725(12) Uani 0.657(6) 1 d . U P A 1
H59A H 0.831355 0.428642 0.662137 0.109 Uiso 0.657(6) 1 calc R . P A 1
H59B H 0.841314 0.366599 0.669725 0.109 Uiso 0.657(6) 1 calc R . P A 1
H59C H 0.790251 0.387297 0.634436 0.109 Uiso 0.657(6) 1 calc R . P A 1
C59B C 0.8171(6) 0.3876(6) 0.6932(8) 0.084(2) Uani 0.343(6) 1 d . U P A 2
H59D H 0.800929 0.393845 0.654843 0.126 Uiso 0.343(6) 1 calc R . P A 2
H59E H 0.838197 0.417853 0.706422 0.126 Uiso 0.343(6) 1 calc R . P A 2
H59F H 0.837538 0.355653 0.694836 0.126 Uiso 0.343(6) 1 calc R . P A 2
C60A C 0.8361(3) 0.4099(3) 0.7930(3) 0.0750(12) Uani 0.657(6) 1 d . U P A 1
H60D H 0.852873 0.443019 0.787089 0.112 Uiso 0.657(6) 1 calc R . P A 1
H60E H 0.820256 0.413142 0.825805 0.112 Uiso 0.657(6) 1 calc R . P A 1
H60F H 0.860404 0.381117 0.798663 0.112 Uiso 0.657(6) 1 calc R . P A 1
C60B C 0.7951(6) 0.3675(6) 0.8072(7) 0.0942(18) Uani 0.343(6) 1 d . U P A 2
H60A H 0.816624 0.397284 0.820884 0.141 Uiso 0.343(6) 1 calc R . P A 2
H60B H 0.769021 0.363920 0.829812 0.141 Uiso 0.343(6) 1 calc R . P A 2
H60C H 0.814742 0.335010 0.809676 0.141 Uiso 0.343(6) 1 calc R . P A 2
C61A C 0.7576(3) 0.3324(3) 0.7441(3) 0.0729(12) Uani 0.657(6) 1 d . U P A 1
H61D H 0.781693 0.303520 0.746700 0.109 Uiso 0.657(6) 1 calc R . P A 1
H61E H 0.744847 0.335055 0.779081 0.109 Uiso 0.657(6) 1 calc R . P A 1
H61F H 0.730058 0.325227 0.713723 0.109 Uiso 0.657(6) 1 calc R . P A 1
C61B C 0.7301(6) 0.3223(5) 0.7184(8) 0.089(2) Uani 0.343(6) 1 d . U P A 2
H61A H 0.713838 0.326258 0.679687 0.133 Uiso 0.343(6) 1 calc R . P A 2
H61B H 0.750686 0.290367 0.722088 0.133 Uiso 0.343(6) 1 calc R . P A 2
H61C H 0.704965 0.319277 0.742224 0.133 Uiso 0.343(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C33 1.850(3) . ?
Si1 C34 1.873(4) . ?
Si1 C35 1.846(4) . ?
Si1 C36 1.855(5) . ?
Si2 C38 1.838(5) . ?
Si2 C39A 1.759(9) . ?
Si2 C39B 1.916(12) . ?
Si2 C40A 1.850(10) . ?
Si2 C40B 2.014(12) . ?
Si2 C41A 1.828(11) . ?
Si2 C41B 1.918(14) . ?
Si3 C43 1.832(3) . ?
Si3 C44 1.843(9) . ?
Si3 C45 1.871(6) . ?
Si3 C46 1.841(5) . ?
Si4 C48 1.835(3) . ?
Si4 C49 1.882(7) . ?
Si4 C50 1.849(6) . ?
Si4 C51 1.840(5) . ?
Si5 C53 1.842(4) . ?
Si5 C54A 1.952(11) . ?
Si5 C54B 1.852(11) . ?
Si5 C55A 2.000(12) . ?
Si5 C55B 1.739(14) . ?
Si5 C56A 1.963(14) . ?
Si5 C56B 1.724(15) . ?
Si6A C58 1.861(4) . ?
Si6A C59A 1.862(8) . ?
Si6A C60A 1.875(7) . ?
Si6A C61A 1.849(8) . ?
Si6B C58 1.888(6) . ?
Si6B C59B 1.896(17) . ?
Si6B C60B 1.732(18) . ?
Si6B C61B 1.792(18) . ?
C1 C2 1.569(4) . ?
C1 C9 1.557(4) . ?
C1 C16 1.565(3) . ?
C2 C3 1.513(4) . ?
C2 C22 1.528(4) . ?
C2 C23 1.536(4) . ?
C3 C4 1.396(4) . ?
C3 C8 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C5 C6 1.416(5) . ?
C5 C32 1.433(4) . ?
C6 C7 1.411(4) . ?
C6 C37 1.421(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C8 C9 1.525(3) . ?
C9 C10 1.517(3) . ?
C9 C26 1.545(3) . ?
C10 C11 1.372(4) . ?
C10 C15 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(4) . ?
C12 C13 1.416(4) . ?
C12 C42 1.432(4) . ?
C13 C14 1.392(4) . ?
C13 C47 1.432(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(4) . ?
C15 C16 1.519(4) . ?
C16 C17 1.521(3) . ?
C16 C29 1.546(4) . ?
C17 C18 1.386(4) . ?
C17 C22 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.417(4) . ?
C19 C20 1.406(5) . ?
C19 C52 1.437(4) . ?
C20 C21 1.392(4) . ?
C20 C57 1.436(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.515(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.528(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.527(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.500(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.209(4) . ?
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 C38 1.200(6) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C39B H39A 0.9800 . ?
C39B H39B 0.9800 . ?
C39B H39C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C42 C43 1.197(5) . ?
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 1.200(4) . ?
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 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.203(5) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C54B H54A 0.9800 . ?
C54B H54B 0.9800 . ?
C54B H54C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C55B H55A 0.9800 . ?
C55B H55B 0.9800 . ?
C55B H55C 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C56B H56A 0.9800 . ?
C56B H56B 0.9800 . ?
C56B H56C 0.9800 . ?
C57 C58 1.203(5) . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C60B H60A 0.9800 . ?
C60B H60B 0.9800 . ?
C60B H60C 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C61B H61A 0.9800 . ?
C61B H61B 0.9800 . ?
C61B H61C 0.9800 . ?

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
C33 Si1 C34 107.82(17) . . ?
C33 Si1 C36 108.42(19) . . ?
C35 Si1 C33 109.26(16) . . ?
C35 Si1 C34 110.2(2) . . ?
C35 Si1 C36 110.2(2) . . ?
C36 Si1 C34 110.8(2) . . ?
C38 Si2 C39B 107.5(5) . . ?
C38 Si2 C40A 109.0(3) . . ?
C38 Si2 C40B 101.0(4) . . ?
C38 Si2 C41B 103.5(6) . . ?
C39A Si2 C38 112.8(4) . . ?
C39A Si2 C40A 109.7(5) . . ?
C39A Si2 C41A 121.2(5) . . ?
C39B Si2 C40B 93.9(6) . . ?
C39B Si2 C41B 86.6(7) . . ?
C41A Si2 C38 102.5(5) . . ?
C41A Si2 C40A 100.4(5) . . ?
C41B Si2 C40B 154.1(7) . . ?
C43 Si3 C44 109.3(3) . . ?
C43 Si3 C45 107.8(2) . . ?
C43 Si3 C46 108.1(2) . . ?
C44 Si3 C45 112.0(4) . . ?
C46 Si3 C44 108.5(3) . . ?
C46 Si3 C45 111.2(3) . . ?
C48 Si4 C49 105.6(3) . . ?
C48 Si4 C50 109.9(2) . . ?
C48 Si4 C51 109.61(19) . . ?
C50 Si4 C49 109.9(4) . . ?
C51 Si4 C49 109.7(3) . . ?
C51 Si4 C50 112.0(3) . . ?
C53 Si5 C54A 109.3(3) . . ?
C53 Si5 C54B 104.6(4) . . ?
C53 Si5 C55A 107.0(3) . . ?
C53 Si5 C56A 103.6(4) . . ?
C54A Si5 C55A 102.8(6) . . ?
C54A Si5 C56A 128.9(6) . . ?
C55B Si5 C53 113.1(4) . . ?
C55B Si5 C54B 117.6(6) . . ?
C56A Si5 C55A 103.5(6) . . ?
C56B Si5 C53 110.7(5) . . ?
C56B Si5 C54B 92.5(8) . . ?
C56B Si5 C55B 116.3(7) . . ?
C58 Si6A C59A 111.8(3) . . ?
C58 Si6A C60A 108.1(2) . . ?
C59A Si6A C60A 110.5(4) . . ?
C61A Si6A C58 104.7(3) . . ?
C61A Si6A C59A 113.9(3) . . ?
C61A Si6A C60A 107.6(4) . . ?
C58 Si6B C59B 97.9(5) . . ?
C60B Si6B C58 113.4(6) . . ?
C60B Si6B C59B 111.4(9) . . ?
C60B Si6B C61B 105.5(9) . . ?
C61B Si6B C58 117.1(5) . . ?
C61B Si6B C59B 111.6(8) . . ?
C9 C1 C2 108.4(2) . . ?
C9 C1 C16 108.1(2) . . ?
C16 C1 C2 108.3(2) . . ?
C3 C2 C1 103.5(2) . . ?
C3 C2 C22 110.3(2) . . ?
C3 C2 C23 112.9(2) . . ?
C22 C2 C1 103.2(2) . . ?
C22 C2 C23 111.2(2) . . ?
C23 C2 C1 115.1(2) . . ?
C4 C3 C2 127.6(3) . . ?
C8 C3 C2 112.4(2) . . ?
C8 C3 C4 120.0(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 C32 120.9(3) . . ?
C6 C5 C32 119.6(3) . . ?
C5 C6 C37 121.6(3) . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 C37 119.0(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C9 112.1(3) . . ?
C7 C8 C3 121.0(2) . . ?
C7 C8 C9 126.9(3) . . ?
C8 C9 C1 103.5(2) . . ?
C8 C9 C26 110.8(2) . . ?
C10 C9 C1 104.2(2) . . ?
C10 C9 C8 111.5(2) . . ?
C10 C9 C26 111.9(2) . . ?
C26 C9 C1 114.5(2) . . ?
C11 C10 C9 127.6(2) . . ?
C11 C10 C15 120.8(2) . . ?
C15 C10 C9 111.6(2) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 C42 119.7(3) . . ?
C13 C12 C42 121.0(2) . . ?
C12 C13 C47 120.4(3) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 C47 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.3(3) . . ?
C10 C15 C16 112.5(2) . . ?
C14 C15 C16 127.2(2) . . ?
C15 C16 C1 103.4(2) . . ?
C15 C16 C17 113.1(2) . . ?
C15 C16 C29 110.6(2) . . ?
C17 C16 C1 104.0(2) . . ?
C17 C16 C29 111.2(2) . . ?
C29 C16 C1 114.1(2) . . ?
C18 C17 C16 127.1(2) . . ?
C18 C17 C22 121.1(2) . . ?
C22 C17 C16 111.7(2) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C52 121.0(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 C52 119.4(3) . . ?
C19 C20 C57 119.2(3) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 C57 120.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C2 112.4(2) . . ?
C21 C22 C2 127.2(3) . . ?
C21 C22 C17 120.4(3) . . ?
C2 C23 H23A 108.5 . . ?
C2 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C2 115.2(3) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 111.9(4) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C26 H26A 108.4 . . ?
C9 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C9 115.3(2) . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 112.3(2) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 108.4 . . ?
C16 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C16 115.5(2) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 112.9(3) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C5 178.5(3) . . ?
C32 C33 Si1 174.1(3) . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C6 177.5(4) . . ?
C37 C38 Si2 176.1(3) . . ?
Si2 C39A H39D 109.5 . . ?
Si2 C39A H39E 109.5 . . ?
Si2 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
Si2 C39B H39A 109.5 . . ?
Si2 C39B H39B 109.5 . . ?
Si2 C39B H39C 109.5 . . ?
H39A C39B H39B 109.5 . . ?
H39A C39B H39C 109.5 . . ?
H39B C39B H39C 109.5 . . ?
Si2 C40A H40D 109.5 . . ?
Si2 C40A H40E 109.5 . . ?
Si2 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
Si2 C40B H40A 109.5 . . ?
Si2 C40B H40B 109.5 . . ?
Si2 C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
Si2 C41A H41D 109.5 . . ?
Si2 C41A H41E 109.5 . . ?
Si2 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
Si2 C41B H41A 109.5 . . ?
Si2 C41B H41B 109.5 . . ?
Si2 C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C43 C42 C12 179.0(3) . . ?
C42 C43 Si3 176.1(3) . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 . . ?
C48 C47 C13 178.2(4) . . ?
C47 C48 Si4 176.9(3) . . ?
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 . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C19 176.1(4) . . ?
C52 C53 Si5 176.6(4) . . ?
Si5 C54A H54D 109.5 . . ?
Si5 C54A H54E 109.5 . . ?
Si5 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
Si5 C54B H54A 109.5 . . ?
Si5 C54B H54B 109.5 . . ?
Si5 C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
Si5 C55A H55D 109.5 . . ?
Si5 C55A H55E 109.5 . . ?
Si5 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
Si5 C55B H55A 109.5 . . ?
Si5 C55B H55B 109.5 . . ?
Si5 C55B H55C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
Si5 C56A H56D 109.5 . . ?
Si5 C56A H56E 109.5 . . ?
Si5 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
Si5 C56B H56A 109.5 . . ?
Si5 C56B H56B 109.5 . . ?
Si5 C56B H56C 109.5 . . ?
H56A C56B H56B 109.5 . . ?
H56A C56B H56C 109.5 . . ?
H56B C56B H56C 109.5 . . ?
C58 C57 C20 178.2(5) . . ?
C57 C58 Si6A 170.9(4) . . ?
C57 C58 Si6B 163.1(5) . . ?
Si6A C59A H59A 109.5 . . ?
Si6A C59A H59B 109.5 . . ?
Si6A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
Si6B C59B H59D 109.5 . . ?
Si6B C59B H59E 109.5 . . ?
Si6B C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
Si6A C60A H60D 109.5 . . ?
Si6A C60A H60E 109.5 . . ?
Si6A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
Si6B C60B H60A 109.5 . . ?
Si6B C60B H60B 109.5 . . ?
Si6B C60B H60C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?
Si6A C61A H61D 109.5 . . ?
Si6A C61A H61E 109.5 . . ?
Si6A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
Si6B C61B H61A 109.5 . . ?
Si6B C61B H61B 109.5 . . ?
Si6B C61B H61C 109.5 . . ?
H61A C61B H61B 109.5 . . ?
H61A C61B H61C 109.5 . . ?
H61B C61B H61C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 175.0(2) . . . . ?
C1 C2 C3 C8 -3.7(3) . . . . ?
C1 C2 C22 C17 -5.7(3) . . . . ?
C1 C2 C22 C21 174.3(3) . . . . ?
C1 C2 C23 C24 62.5(4) . . . . ?
C1 C9 C10 C11 -178.5(2) . . . . ?
C1 C9 C10 C15 1.7(3) . . . . ?
C1 C9 C26 C27 64.9(3) . . . . ?
C1 C16 C17 C18 177.6(3) . . . . ?
C1 C16 C17 C22 -5.4(3) . . . . ?
C1 C16 C29 C30 63.8(3) . . . . ?
C2 C1 C9 C8 -3.2(2) . . . . ?
C2 C1 C9 C10 -119.9(2) . . . . ?
C2 C1 C9 C26 117.4(2) . . . . ?
C2 C1 C16 C15 120.1(2) . . . . ?
C2 C1 C16 C17 1.7(3) . . . . ?
C2 C1 C16 C29 -119.7(2) . . . . ?
C2 C3 C4 C5 -177.7(2) . . . . ?
C2 C3 C8 C7 179.9(2) . . . . ?
C2 C3 C8 C9 1.8(3) . . . . ?
C2 C23 C24 C25 -177.8(3) . . . . ?
C3 C2 C22 C17 104.3(3) . . . . ?
C3 C2 C22 C21 -75.7(4) . . . . ?
C3 C2 C23 C24 -56.0(4) . . . . ?
C3 C4 C5 C6 -2.0(4) . . . . ?
C3 C4 C5 C32 177.1(2) . . . . ?
C3 C8 C9 C1 1.0(3) . . . . ?
C3 C8 C9 C10 112.5(2) . . . . ?
C3 C8 C9 C26 -122.2(2) . . . . ?
C4 C3 C8 C7 1.1(4) . . . . ?
C4 C3 C8 C9 -177.0(2) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C4 C5 C6 C37 179.4(2) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C3 -1.9(4) . . . . ?
C6 C7 C8 C9 175.9(2) . . . . ?
C7 C8 C9 C1 -177.0(2) . . . . ?
C7 C8 C9 C10 -65.5(3) . . . . ?
C7 C8 C9 C26 59.8(3) . . . . ?
C8 C3 C4 C5 0.9(4) . . . . ?
C8 C9 C10 C11 70.5(3) . . . . ?
C8 C9 C10 C15 -109.3(3) . . . . ?
C8 C9 C26 C27 -178.5(2) . . . . ?
C9 C1 C2 C3 4.2(2) . . . . ?
C9 C1 C2 C22 119.2(2) . . . . ?
C9 C1 C2 C23 -119.5(3) . . . . ?
C9 C1 C16 C15 2.8(2) . . . . ?
C9 C1 C16 C17 -115.6(2) . . . . ?
C9 C1 C16 C29 123.1(2) . . . . ?
C9 C10 C11 C12 178.1(2) . . . . ?
C9 C10 C15 C14 -178.0(2) . . . . ?
C9 C10 C15 C16 0.2(3) . . . . ?
C9 C26 C27 C28 -175.4(3) . . . . ?
C10 C9 C26 C27 -53.5(3) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C10 C11 C12 C42 179.5(2) . . . . ?
C10 C15 C16 C1 -1.9(3) . . . . ?
C10 C15 C16 C17 110.0(2) . . . . ?
C10 C15 C16 C29 -124.5(2) . . . . ?
C11 C10 C15 C14 2.2(4) . . . . ?
C11 C10 C15 C16 -179.7(2) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
C11 C12 C13 C47 -176.2(3) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C13 C14 C15 C16 -178.2(2) . . . . ?
C14 C15 C16 C1 176.1(2) . . . . ?
C14 C15 C16 C17 -72.1(3) . . . . ?
C14 C15 C16 C29 53.5(3) . . . . ?
C15 C10 C11 C12 -2.0(4) . . . . ?
C15 C16 C17 C18 66.0(4) . . . . ?
C15 C16 C17 C22 -116.9(3) . . . . ?
C15 C16 C29 C30 179.9(2) . . . . ?
C16 C1 C2 C3 -112.9(2) . . . . ?
C16 C1 C2 C22 2.1(3) . . . . ?
C16 C1 C2 C23 123.4(3) . . . . ?
C16 C1 C9 C8 113.9(2) . . . . ?
C16 C1 C9 C10 -2.8(2) . . . . ?
C16 C1 C9 C26 -125.4(2) . . . . ?
C16 C17 C18 C19 174.7(3) . . . . ?
C16 C17 C22 C2 7.3(3) . . . . ?
C16 C17 C22 C21 -172.7(3) . . . . ?
C16 C29 C30 C31 -179.6(3) . . . . ?
C17 C16 C29 C30 -53.4(3) . . . . ?
C17 C18 C19 C20 -2.4(5) . . . . ?
C17 C18 C19 C52 177.6(3) . . . . ?
C18 C17 C22 C2 -175.5(3) . . . . ?
C18 C17 C22 C21 4.5(4) . . . . ?
C18 C19 C20 C21 4.6(5) . . . . ?
C18 C19 C20 C57 -174.0(3) . . . . ?
C19 C20 C21 C22 -2.3(5) . . . . ?
C20 C21 C22 C2 177.7(3) . . . . ?
C20 C21 C22 C17 -2.2(4) . . . . ?
C22 C2 C3 C4 65.2(3) . . . . ?
C22 C2 C3 C8 -113.5(2) . . . . ?
C22 C2 C23 C24 179.4(3) . . . . ?
C22 C17 C18 C19 -2.1(4) . . . . ?
C23 C2 C3 C4 -59.9(3) . . . . ?
C23 C2 C3 C8 121.4(3) . . . . ?
C23 C2 C22 C17 -129.6(3) . . . . ?
C23 C2 C22 C21 50.4(4) . . . . ?
C26 C9 C10 C11 -54.1(3) . . . . ?
C26 C9 C10 C15 126.0(2) . . . . ?
C29 C16 C17 C18 -59.2(4) . . . . ?
C29 C16 C17 C22 117.8(3) . . . . ?
C32 C5 C6 C7 -177.9(2) . . . . ?
C32 C5 C6 C37 0.3(4) . . . . ?
C37 C6 C7 C8 -177.5(2) . . . . ?
C42 C12 C13 C14 -177.7(3) . . . . ?
C42 C12 C13 C47 4.3(4) . . . . ?
C47 C13 C14 C15 176.4(3) . . . . ?
C52 C19 C20 C21 -175.4(3) . . . . ?
C52 C19 C20 C57 5.9(5) . . . . ?
C57 C20 C21 C22 176.3(3) . . . . ?
C59B Si6B C58 C57 177.8(16) . . . . ?
C60B Si6B C58 C57 -64.7(18) . . . . ?
C61B Si6B C58 C57 58.5(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.250 -0.111 2036.6 445.6 '2.5 C6H6'
2 0.250 0.750 0.527 2036.6 445.6 '2.5 C6H6'
3 0.250 0.250 -0.428 673.0 182.7 C6H6
4 0.750 0.750 -0.928 673.0 182.7 C6H6

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-09-15
_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 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.884
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2325785'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

# was frank06_b


_vrf_PLAT601_frank06_b           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 141 Ang**3
RESPONSE: No electron density can be found within the  voids 
;
_vrf_PLAT973_frank06_b           
;
PROBLEM: Check Calcd Positive Resid. Density on Sn2 1.76 eA-3
RESPONSE: Due to heavy absorbing crystal

;

_audit_creation_date             2022-05-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
maurice.franke@uni-bielefeld.de
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H82 Sn6, 4(C7 H8)'
_chemical_formula_sum            'C89 H114 Sn6'
_chemical_formula_weight         1895.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C89H114Sn6
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.3182(9)
_cell_length_b                   25.1639(5)
_cell_length_c                   25.1299(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.566(3)
_cell_angle_gamma                90
_cell_volume                     17751.6(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26364
_cell_measurement_temperature    99.99(14)
_cell_measurement_theta_max      28.8630
_cell_measurement_theta_min      1.7600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0264
0 0 -1 0.0264
-1 2 -2 0.0630
1 -2 2 0.0630
0 1 1 0.0505
0 -1 -1 0.0505
0 1 0 0.0482
0 -1 0 0.0482
-5 2 1 0.0901
5 -2 -1 0.0901
-5 -2 1 0.0791
5 2 -1 0.0791

_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.053
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
0.0014 0.0010 1.0000 -0.0067 0.0275 0.0027
-0.0014 -0.0010 -1.0000 0.0067 -0.0275 -0.0027
-1.0043 1.9966 -1.9994 0.0234 -0.0620 0.0552
1.0043 -1.9966 1.9994 -0.0234 0.0620 -0.0552
0.0013 1.0002 1.0001 -0.0139 0.0232 0.0296
-0.0013 -1.0002 -1.0001 0.0139 -0.0232 -0.0296
-0.0001 0.9992 0.0001 -0.0072 -0.0044 0.0269
0.0001 -0.9992 -0.0001 0.0072 0.0044 -0.0269
-5.0045 1.9998 1.0024 0.1003 0.0279 0.0905
5.0045 -1.9998 -1.0024 -0.1003 -0.0279 -0.0905
-5.0040 -1.9971 1.0020 0.1291 0.0453 -0.0170
5.0040 1.9971 -1.0020 -0.1291 -0.0453 0.0170

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            158656
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.618
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -25.00   1.00   44.00    --  -23.50  77.00 -90.00   28
  2  ω    -46.00  -6.00   1.00   44.00    --  -23.50 -57.00  90.00   40
  3  ω     -2.00  38.00   1.00   44.00    --   26.03  77.00 -30.00   40
  4  ω    -47.00  66.00   1.00   44.00    --   26.03 -19.00 -90.00  113
  5  ω     46.00  72.00   1.00   44.00    --   26.03 178.00-120.00   26
  6  ω     -1.00  33.00   1.00   44.00    --   26.03  77.00  30.00   34
  7  ω     -4.00  41.00   1.00   44.00    --   26.03  77.00 150.00   45
  8  ω      6.00  94.00   1.00   44.00    --   26.03  57.00  90.00   88
  9  ω     -2.00  34.00   1.00   44.00    --   26.03  77.00-150.00   36
 10  ω    -38.00  46.00   1.00   44.00    --   26.03 -57.00-150.00   84
;
_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      -0.0242710000
_diffrn_orient_matrix_UB_12      -0.0072040000
_diffrn_orient_matrix_UB_13      -0.0066961000
_diffrn_orient_matrix_UB_21      -0.0018010000
_diffrn_orient_matrix_UB_22      -0.0043616000
_diffrn_orient_matrix_UB_23      0.0275485000
_diffrn_orient_matrix_UB_31      -0.0068007000
_diffrn_orient_matrix_UB_32      0.0268992000
_diffrn_orient_matrix_UB_33      0.0026700000
_diffrn_oxdiff_digest_frames     
;
018dd6cb9001ac729049c53fe3474b44bb00538dabb
;
_diffrn_oxdiff_digest_hkl        
;
01aefe58a477ab4fbee0382395a888b96b5a9d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23036
_reflns_number_total             33709
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.245
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1753
_refine_ls_number_reflns         33709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.099
_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)+(0.0594P)²+107.8411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C62(H62)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B), C84(H84A,H84B), C85(H85A,H85B), C87(H87A,H87B),
 C88(H88A,H88B), C90(H90A,H90B), C91(H91A,H91B)
2.c Me refined with riding coordinates:
 C171(H17A,H17B,H17C), C157(H15A,H15B,H15C), C150(H15D,H15E,H15F), C129(H12J,
 H12K,H12L), C164(H16A,H16B,H16C), C136(H13A,H13B,H13C), C143(H14A,H14B,H14C),
 C178(H17D,H17E,H17F)
2.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C18(H18), C21(H21), C65(H65), C68(H68),
 C72(H72), C75(H75), C79(H79), C82(H82), C165(H165), C166(H166), C167(H167),
 C168(H168), C169(H169), C151(H151), C152(H152), C153(H153), C154(H154),
 C155(H155), C144(H144), C145(H145), C146(H146), C147(H147), C148(H148),
 C123(H123), C124(H124), C125(H125), C126(H126), C127(H127), C158(H158),
 C159(H159), C160(H160), C161(H161), C162(H162), C130(H130), C131(H131),
 C132(H132), C133(H133), C134(H134), C137(H137), C138(H138), C139(H139),
 C140(H140), C141(H141), C172(H172), C173(H173), C174(H174), C175(H175),
 C176(H176)
2.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C86(H86A,H86B,H86C),
 C89(H89A,H89B,H89C), C92(H92A,H92B,H92C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C97(H97A,H97B,H97C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F),
 C102(H10G,H10H,H10I), C105(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I),
 C115(H11J,H11K,H11L), C116(H11M,H11N,H11O), C117(H11P,H11Q,H11R), C120(H12A,
 H12B,H12C), C121(H12D,H12E,H12F), C122(H12G,H12H,H12I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sn1 Sn -0.01367(2) 0.33086(2) 0.04960(2) 0.02608(14) Uani 1 1 d . . . . .
Sn2 Sn -0.12742(2) 0.50659(2) -0.06889(2) 0.02839(14) Uani 1 1 d . . . . .
Sn3 Sn -0.08411(2) 0.83189(2) -0.04835(2) 0.02671(14) Uani 1 1 d . . . . .
Sn4 Sn 0.15949(2) 0.89542(2) 0.04534(3) 0.03412(15) Uani 1 1 d . . . . .
Sn5 Sn 0.33473(2) 0.58837(2) 0.14927(2) 0.02807(14) Uani 1 1 d . . . . .
Sn6 Sn 0.24969(2) 0.37330(2) 0.23004(2) 0.02922(14) Uani 1 1 d . . . . .
C1 C 0.0301(3) 0.6433(3) 0.2532(3) 0.0207(17) Uani 1 1 d . . . . .
H1 H 0.020903 0.654683 0.288538 0.025 Uiso 1 1 calc R . . . .
C2 C 0.0411(3) 0.5820(3) 0.2527(3) 0.0204(17) Uani 1 1 d . . . . .
C3 C 0.0105(3) 0.5621(3) 0.2030(3) 0.0173(16) Uani 1 1 d . . . . .
C4 C 0.0088(3) 0.5110(3) 0.1812(3) 0.0231(17) Uani 1 1 d . . . . .
H4 H 0.027408 0.483661 0.199623 0.028 Uiso 1 1 calc R . . . .
C5 C -0.0195(3) 0.4993(3) 0.1335(3) 0.0224(17) Uani 1 1 d . . . . .
C6 C -0.0482(3) 0.5410(3) 0.1063(3) 0.0221(17) Uani 1 1 d . . . . .
C7 C -0.0476(3) 0.5910(3) 0.1290(3) 0.0227(17) Uani 1 1 d . . . . .
H7 H -0.067419 0.618175 0.111856 0.027 Uiso 1 1 calc R . . . .
C8 C -0.0178(3) 0.6023(3) 0.1778(3) 0.0198(16) Uani 1 1 d . . . . .
C9 C -0.0108(3) 0.6555(3) 0.2057(3) 0.0187(16) Uani 1 1 d . . . . .
C10 C 0.0115(3) 0.6943(3) 0.1703(3) 0.0204(17) Uani 1 1 d . . . . .
C11 C -0.0103(3) 0.7208(3) 0.1254(3) 0.0230(17) Uani 1 1 d . . . . .
H11 H -0.043324 0.715741 0.114165 0.028 Uiso 1 1 calc R . . . .
C12 C 0.0161(3) 0.7554(3) 0.0962(3) 0.0249(18) Uani 1 1 d . . . . .
C13 C 0.0651(3) 0.7632(3) 0.1147(3) 0.0237(18) Uani 1 1 d . . . . .
C14 C 0.0863(3) 0.7358(3) 0.1601(3) 0.0213(17) Uani 1 1 d . . . . .
H14 H 0.119268 0.740521 0.172103 0.026 Uiso 1 1 calc R . . . .
C15 C 0.0603(3) 0.7024(3) 0.1873(3) 0.0206(17) Uani 1 1 d . . . . .
C16 C 0.0762(3) 0.6733(3) 0.2403(3) 0.0196(16) Uani 1 1 d . . . . .
C17 C 0.1117(3) 0.6287(3) 0.2353(3) 0.0222(17) Uani 1 1 d . . . . .
C18 C 0.1574(3) 0.6330(3) 0.2202(3) 0.0211(17) Uani 1 1 d . . . . .
H18 H 0.169580 0.666921 0.212404 0.025 Uiso 1 1 calc R . . . .
C19 C 0.1849(3) 0.5878(3) 0.2167(3) 0.0224(17) Uani 1 1 d . . . . .
C20 C 0.1667(3) 0.5373(3) 0.2303(3) 0.0237(18) Uani 1 1 d . . . . .
C21 C 0.1207(3) 0.5338(3) 0.2438(3) 0.0201(17) Uani 1 1 d . . . . .
H21 H 0.108174 0.500251 0.252169 0.024 Uiso 1 1 calc R . . . .
C22 C 0.0929(3) 0.5796(3) 0.2452(3) 0.0197(16) Uani 1 1 d . . . . .
C23 C 0.0289(3) 0.5499(3) 0.3030(3) 0.0236(18) Uani 1 1 d . . . . .
H23A H -0.004856 0.556744 0.307151 0.028 Uiso 1 1 calc R . . . .
H23B H 0.031892 0.511538 0.295423 0.028 Uiso 1 1 calc R . . . .
C24 C 0.0591(3) 0.5620(3) 0.3560(3) 0.0282(19) Uani 1 1 d . . . . .
H24A H 0.052803 0.598941 0.366792 0.034 Uiso 1 1 calc R . . . .
H24B H 0.093163 0.559401 0.351380 0.034 Uiso 1 1 calc R . . . .
C25 C 0.0486(4) 0.5239(4) 0.4005(4) 0.042(2) Uani 1 1 d . . . . .
H25A H 0.049982 0.487179 0.387780 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.016754 0.531182 0.409981 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.072352 0.528927 0.432128 0.064 Uiso 1 1 calc GR . . . .
C26 C -0.0577(3) 0.6766(3) 0.2242(3) 0.0215(17) Uani 1 1 d . . . . .
H26A H -0.082385 0.678946 0.192418 0.026 Uiso 1 1 calc R . . . .
H26B H -0.068861 0.650461 0.249186 0.026 Uiso 1 1 calc R . . . .
C27 C -0.0534(3) 0.7301(3) 0.2514(3) 0.0267(18) Uani 1 1 d . . . . .
H27A H -0.043605 0.756817 0.226049 0.032 Uiso 1 1 calc R . . . .
H27B H -0.028245 0.728366 0.282646 0.032 Uiso 1 1 calc R . . . .
C28 C -0.1001(3) 0.7478(3) 0.2702(4) 0.036(2) Uani 1 1 d . . . . .
H28A H -0.124855 0.751013 0.239205 0.054 Uiso 1 1 calc GR . . . .
H28B H -0.095522 0.782338 0.288255 0.054 Uiso 1 1 calc GR . . . .
H28C H -0.109990 0.721516 0.295330 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.0962(3) 0.7162(3) 0.2822(3) 0.0218(17) Uani 1 1 d . . . . .
H29A H 0.124753 0.732225 0.269856 0.026 Uiso 1 1 calc R . . . .
H29B H 0.072036 0.744677 0.282122 0.026 Uiso 1 1 calc R . . . .
C30 C 0.1096(3) 0.6975(3) 0.3399(3) 0.0260(18) Uani 1 1 d . . . . .
H30A H 0.131636 0.666844 0.340456 0.031 Uiso 1 1 calc R . . . .
H30B H 0.080627 0.685478 0.354544 0.031 Uiso 1 1 calc R . . . .
C31 C 0.1335(3) 0.7420(3) 0.3752(4) 0.033(2) Uani 1 1 d . . . . .
H31A H 0.164993 0.749396 0.364789 0.050 Uiso 1 1 calc GR . . . .
H31B H 0.136938 0.730942 0.412894 0.050 Uiso 1 1 calc GR . . . .
H31C H 0.113823 0.774103 0.370466 0.050 Uiso 1 1 calc GR . . . .
C32 C -0.0191(3) 0.4483(3) 0.1094(3) 0.0265(19) Uani 1 1 d . . . . .
C33 C -0.0190(3) 0.4044(3) 0.0899(3) 0.0277(19) Uani 1 1 d . . . . .
C34 C 0.0432(4) 0.3433(4) 0.0034(4) 0.041(2) Uani 1 1 d . . . . .
H34A H 0.031819 0.364823 -0.028229 0.061 Uiso 1 1 calc GR . . . .
H34B H 0.054589 0.308976 -0.008080 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.069252 0.361964 0.025271 0.061 Uiso 1 1 calc GR . . . .
C35 C 0.0012(3) 0.2734(4) 0.1119(4) 0.037(2) Uani 1 1 d . . . . .
H35A H 0.035443 0.272947 0.124353 0.056 Uiso 1 1 calc GR . . . .
H35B H -0.008924 0.238182 0.098090 0.056 Uiso 1 1 calc GR . . . .
H35C H -0.016206 0.282598 0.141855 0.056 Uiso 1 1 calc GR . . . .
C36 C -0.0806(3) 0.3142(4) 0.0049(4) 0.042(2) Uani 1 1 d . . . . .
H36A H -0.105896 0.329415 0.023228 0.062 Uiso 1 1 calc GR . . . .
H36B H -0.084884 0.275653 0.001722 0.062 Uiso 1 1 calc GR . . . .
H36C H -0.081913 0.329853 -0.030986 0.062 Uiso 1 1 calc GR . . . .
C37 C -0.0747(3) 0.5305(3) 0.0545(3) 0.0226(17) Uani 1 1 d . . . . .
C38 C -0.0959(3) 0.5231(3) 0.0100(3) 0.0289(19) Uani 1 1 d . . . . .
C39 C -0.0944(4) 0.4358(4) -0.0909(4) 0.039(2) Uani 1 1 d . . . . .
H39A H -0.061810 0.434000 -0.072159 0.058 Uiso 1 1 calc GR . . . .
H39B H -0.093545 0.435615 -0.129746 0.058 Uiso 1 1 calc GR . . . .
H39C H -0.112543 0.405020 -0.080928 0.058 Uiso 1 1 calc GR . . . .
C40 C -0.2021(3) 0.4975(4) -0.0664(4) 0.043(2) Uani 1 1 d . . . . .
H40A H -0.207333 0.469714 -0.040527 0.065 Uiso 1 1 calc GR . . . .
H40B H -0.217799 0.487513 -0.102090 0.065 Uiso 1 1 calc GR . . . .
H40C H -0.215337 0.531160 -0.055490 0.065 Uiso 1 1 calc GR . . . .
C41 C -0.1134(3) 0.5740(4) -0.1173(4) 0.039(2) Uani 1 1 d . . . . .
H41A H -0.122736 0.606719 -0.100261 0.058 Uiso 1 1 calc GR . . . .
H41B H -0.131713 0.570609 -0.153046 0.058 Uiso 1 1 calc GR . . . .
H41C H -0.079312 0.575423 -0.120659 0.058 Uiso 1 1 calc GR . . . .
C42 C -0.0080(3) 0.7817(3) 0.0503(3) 0.0263(18) Uani 1 1 d . . . . .
C43 C -0.0313(3) 0.8015(3) 0.0107(3) 0.0286(19) Uani 1 1 d . . . . .
C44 C -0.1300(3) 0.7672(4) -0.0746(4) 0.038(2) Uani 1 1 d . . . . .
H44A H -0.110922 0.737383 -0.085076 0.057 Uiso 1 1 calc GR . . . .
H44B H -0.152638 0.778378 -0.105364 0.057 Uiso 1 1 calc GR . . . .
H44C H -0.147404 0.756027 -0.045255 0.057 Uiso 1 1 calc GR . . . .
C45 C -0.1199(4) 0.8923(4) -0.0096(4) 0.043(2) Uani 1 1 d . . . . .
H45A H -0.137402 0.876137 0.017436 0.065 Uiso 1 1 calc GR . . . .
H45B H -0.142272 0.911066 -0.036225 0.065 Uiso 1 1 calc GR . . . .
H45C H -0.096488 0.917607 0.007943 0.065 Uiso 1 1 calc GR . . . .
C46 C -0.0525(4) 0.8664(4) -0.1134(4) 0.042(2) Uani 1 1 d . . . . .
H46A H -0.024944 0.887893 -0.099005 0.064 Uiso 1 1 calc GR . . . .
H46B H -0.075998 0.888939 -0.134898 0.064 Uiso 1 1 calc GR . . . .
H46C H -0.042262 0.838045 -0.136067 0.064 Uiso 1 1 calc GR . . . .
C47 C 0.0936(3) 0.8000(3) 0.0881(3) 0.0258(18) Uani 1 1 d . . . . .
C48 C 0.1185(3) 0.8329(3) 0.0703(3) 0.030(2) Uani 1 1 d . . . . .
C49 C 0.1602(4) 0.8852(4) -0.0381(4) 0.050(3) Uani 1 1 d . . . . .
H49A H 0.172411 0.849723 -0.044871 0.074 Uiso 1 1 calc GR . . . .
H49B H 0.180827 0.912166 -0.051196 0.074 Uiso 1 1 calc GR . . . .
H49C H 0.127791 0.888950 -0.056803 0.074 Uiso 1 1 calc GR . . . .
C50 C 0.1248(4) 0.9657(4) 0.0672(4) 0.051(3) Uani 1 1 d . . . . .
H50A H 0.096051 0.971847 0.041712 0.076 Uiso 1 1 calc GR . . . .
H50B H 0.146405 0.996086 0.066575 0.076 Uiso 1 1 calc GR . . . .
H50C H 0.116028 0.961590 0.103430 0.076 Uiso 1 1 calc GR . . . .
C51 C 0.2296(4) 0.8903(4) 0.0874(4) 0.049(3) Uani 1 1 d . . . . .
H51A H 0.228304 0.892838 0.126107 0.073 Uiso 1 1 calc GR . . . .
H51B H 0.249052 0.919395 0.076166 0.073 Uiso 1 1 calc GR . . . .
H51C H 0.243882 0.856185 0.079372 0.073 Uiso 1 1 calc GR . . . .
C52 C 0.2312(3) 0.5910(3) 0.1976(3) 0.0260(18) Uani 1 1 d . . . . .
C53 C 0.2686(3) 0.5920(3) 0.1800(4) 0.031(2) Uani 1 1 d . . . . .
C54 C 0.3622(4) 0.6679(3) 0.1567(4) 0.043(2) Uani 1 1 d . . . . .
H54A H 0.359982 0.681301 0.192858 0.065 Uiso 1 1 calc GR . . . .
H54B H 0.343625 0.690836 0.130178 0.065 Uiso 1 1 calc GR . . . .
H54C H 0.395641 0.667946 0.150296 0.065 Uiso 1 1 calc GR . . . .
C55 C 0.3745(4) 0.5302(4) 0.1978(4) 0.043(2) Uani 1 1 d . . . . .
H55A H 0.356224 0.518602 0.226267 0.065 Uiso 1 1 calc GR . . . .
H55B H 0.404782 0.545668 0.214011 0.065 Uiso 1 1 calc GR . . . .
H55C H 0.380721 0.499691 0.175607 0.065 Uiso 1 1 calc GR . . . .
C56 C 0.3229(3) 0.5651(4) 0.0673(4) 0.040(2) Uani 1 1 d . . . . .
H56A H 0.353515 0.562753 0.053235 0.060 Uiso 1 1 calc GR . . . .
H56B H 0.302623 0.591395 0.046687 0.060 Uiso 1 1 calc GR . . . .
H56C H 0.307196 0.530309 0.064329 0.060 Uiso 1 1 calc GR . . . .
C57 C 0.1953(3) 0.4894(3) 0.2294(3) 0.0251(18) Uani 1 1 d . . . . .
C58 C 0.2158(3) 0.4484(3) 0.2291(3) 0.0279(19) Uani 1 1 d . . . . .
C59 C 0.3239(3) 0.3887(4) 0.2400(4) 0.041(2) Uani 1 1 d . . . . .
H59A H 0.341307 0.355306 0.247683 0.062 Uiso 1 1 calc GR . . . .
H59B H 0.331907 0.413423 0.269920 0.062 Uiso 1 1 calc GR . . . .
H59C H 0.332707 0.404345 0.207015 0.062 Uiso 1 1 calc GR . . . .
C60 C 0.2300(4) 0.3301(4) 0.2965(4) 0.044(3) Uani 1 1 d . . . . .
H60A H 0.199966 0.311413 0.285621 0.067 Uiso 1 1 calc GR . . . .
H60B H 0.226051 0.354824 0.325778 0.067 Uiso 1 1 calc GR . . . .
H60C H 0.254998 0.304317 0.308814 0.067 Uiso 1 1 calc GR . . . .
C61 C 0.2238(4) 0.3364(4) 0.1561(4) 0.050(3) Uani 1 1 d . . . . .
H61A H 0.192903 0.319879 0.158801 0.075 Uiso 1 1 calc GR . . . .
H61B H 0.246463 0.309141 0.147770 0.075 Uiso 1 1 calc GR . . . .
H61C H 0.220169 0.363142 0.127476 0.075 Uiso 1 1 calc GR . . . .
Sn7 Sn 0.69676(2) 0.10915(2) 0.11517(3) 0.03062(15) Uani 1 1 d . . . . .
Sn8 Sn 0.48859(2) 0.12343(2) -0.01132(3) 0.03614(16) Uani 1 1 d . . . . .
Sn9 Sn 0.38007(2) 0.48219(2) -0.07184(2) 0.02661(14) Uani 1 1 d . . . . .
Sn10 Sn 0.45797(2) 0.67162(2) 0.04174(2) 0.02416(13) Uani 1 1 d . . . . .
Sn11 Sn 0.73418(2) 0.66396(2) 0.20509(3) 0.03669(16) Uani 1 1 d . . . . .
Sn12 Sn 0.83995(2) 0.47343(2) 0.17193(3) 0.03308(15) Uani 1 1 d . . . . .
C62 C 0.5381(3) 0.3777(3) 0.2629(3) 0.0177(16) Uani 1 1 d . . . . .
H62 H 0.527590 0.367595 0.297964 0.021 Uiso 1 1 calc R . . . .
C63 C 0.5877(3) 0.3520(3) 0.2570(3) 0.0198(16) Uani 1 1 d . . . . .
C64 C 0.5768(3) 0.3160(3) 0.2077(3) 0.0223(17) Uani 1 1 d . . . . .
C65 C 0.6082(3) 0.2820(3) 0.1872(3) 0.0266(19) Uani 1 1 d . . . . .
H65 H 0.640767 0.281029 0.202252 0.032 Uiso 1 1 calc R . . . .
C66 C 0.5914(3) 0.2489(3) 0.1439(3) 0.0259(19) Uani 1 1 d . . . . .
C67 C 0.5429(3) 0.2508(3) 0.1211(3) 0.0243(18) Uani 1 1 d . . . . .
C68 C 0.5124(3) 0.2853(3) 0.1434(3) 0.0214(17) Uani 1 1 d . . . . .
H68 H 0.479723 0.286494 0.128964 0.026 Uiso 1 1 calc R . . . .
C69 C 0.5291(3) 0.3183(3) 0.1864(3) 0.0221(17) Uani 1 1 d . . . . .
C70 C 0.5007(3) 0.3579(3) 0.2144(3) 0.0171(16) Uani 1 1 d . . . . .
C71 C 0.4893(3) 0.4079(3) 0.1823(3) 0.0180(16) Uani 1 1 d . . . . .
C72 C 0.4621(3) 0.4118(3) 0.1321(3) 0.0209(17) Uani 1 1 d . . . . .
H72 H 0.448819 0.380688 0.114721 0.025 Uiso 1 1 calc R . . . .
C73 C 0.4544(3) 0.4610(3) 0.1074(3) 0.0221(17) Uani 1 1 d . . . . .
C74 C 0.4743(3) 0.5080(3) 0.1339(3) 0.0199(16) Uani 1 1 d . . . . .
C75 C 0.5020(3) 0.5027(3) 0.1843(3) 0.0213(17) Uani 1 1 d . . . . .
H75 H 0.515049 0.533337 0.202756 0.026 Uiso 1 1 calc R . . . .
C76 C 0.5102(3) 0.4527(3) 0.2072(3) 0.0181(16) Uani 1 1 d . . . . .
C77 C 0.5426(3) 0.4394(3) 0.2583(3) 0.0224(17) Uani 1 1 d . . . . .
C78 C 0.5943(3) 0.4477(3) 0.2501(3) 0.0191(16) Uani 1 1 d . . . . .
C79 C 0.6163(3) 0.4957(3) 0.2432(3) 0.0219(17) Uani 1 1 d . . . . .
H79 H 0.599447 0.527974 0.246030 0.026 Uiso 1 1 calc R . . . .
C80 C 0.6637(3) 0.4967(3) 0.2318(3) 0.0223(17) Uani 1 1 d . . . . .
C81 C 0.6883(3) 0.4479(3) 0.2283(3) 0.0225(17) Uani 1 1 d . . . . .
C82 C 0.6654(3) 0.3998(3) 0.2369(3) 0.0211(17) Uani 1 1 d . . . . .
H82 H 0.682016 0.367127 0.235746 0.025 Uiso 1 1 calc R . . . .
C83 C 0.6184(3) 0.4000(3) 0.2472(3) 0.0195(16) Uani 1 1 d . . . . .
C84 C 0.6100(3) 0.3191(3) 0.3059(3) 0.0279(19) Uani 1 1 d . . . . .
H84A H 0.587914 0.289845 0.311872 0.033 Uiso 1 1 calc R . . . .
H84B H 0.639878 0.302817 0.297213 0.033 Uiso 1 1 calc R . . . .
C85 C 0.6212(3) 0.3504(3) 0.3582(3) 0.031(2) Uani 1 1 d . . . . .
H85A H 0.591368 0.366216 0.367689 0.038 Uiso 1 1 calc R . . . .
H85B H 0.643193 0.379881 0.352618 0.038 Uiso 1 1 calc R . . . .
C86 C 0.6437(4) 0.3157(4) 0.4046(4) 0.043(2) Uani 1 1 d . . . . .
H86A H 0.672266 0.298450 0.394563 0.064 Uiso 1 1 calc GR . . . .
H86B H 0.620810 0.288538 0.412484 0.064 Uiso 1 1 calc GR . . . .
H86C H 0.652422 0.337844 0.436430 0.064 Uiso 1 1 calc GR . . . .
C87 C 0.4544(3) 0.3346(3) 0.2321(3) 0.0205(17) Uani 1 1 d . . . . .
H87A H 0.439041 0.362511 0.251567 0.025 Uiso 1 1 calc R . . . .
H87B H 0.432273 0.325743 0.199381 0.025 Uiso 1 1 calc R . . . .
C88 C 0.4606(3) 0.2855(3) 0.2673(3) 0.0268(19) Uani 1 1 d . . . . .
H88A H 0.484690 0.292663 0.298693 0.032 Uiso 1 1 calc R . . . .
H88B H 0.472292 0.255786 0.246779 0.032 Uiso 1 1 calc R . . . .
C89 C 0.4136(3) 0.2694(3) 0.2867(4) 0.032(2) Uani 1 1 d . . . . .
H89A H 0.388819 0.265769 0.255814 0.049 Uiso 1 1 calc GR . . . .
H89B H 0.404139 0.296717 0.311023 0.049 Uiso 1 1 calc GR . . . .
H89C H 0.417756 0.235390 0.305772 0.049 Uiso 1 1 calc GR . . . .
C90 C 0.5292(3) 0.4707(3) 0.3076(3) 0.0200(16) Uani 1 1 d . . . . .
H90A H 0.550061 0.458567 0.340075 0.024 Uiso 1 1 calc R . . . .
H90B H 0.535964 0.508884 0.302578 0.024 Uiso 1 1 calc R . . . .
C91 C 0.4778(3) 0.4649(4) 0.3173(4) 0.033(2) Uani 1 1 d . . . . .
H91A H 0.471152 0.427026 0.323643 0.040 Uiso 1 1 calc R . . . .
H91B H 0.456766 0.476382 0.284712 0.040 Uiso 1 1 calc R . . . .
C92 C 0.4664(3) 0.4976(4) 0.3651(4) 0.037(2) Uani 1 1 d . . . . .
H92A H 0.473681 0.535073 0.359390 0.055 Uiso 1 1 calc GR . . . .
H92B H 0.485632 0.484826 0.397846 0.055 Uiso 1 1 calc GR . . . .
H92C H 0.432517 0.493845 0.368669 0.055 Uiso 1 1 calc GR . . . .
C93 C 0.6231(3) 0.2094(3) 0.1257(4) 0.031(2) Uani 1 1 d . . . . .
C94 C 0.6506(3) 0.1759(4) 0.1162(4) 0.036(2) Uani 1 1 d . . . . .
C95 C 0.7667(3) 0.1343(4) 0.1472(4) 0.040(2) Uani 1 1 d . . . . .
H95A H 0.788968 0.104677 0.146086 0.059 Uiso 1 1 calc GR . . . .
H95B H 0.766701 0.145809 0.184500 0.059 Uiso 1 1 calc GR . . . .
H95C H 0.776404 0.163941 0.125871 0.059 Uiso 1 1 calc GR . . . .
C96 C 0.6697(4) 0.0554(4) 0.1696(5) 0.055(3) Uani 1 1 d . . . . .
H96A H 0.642712 0.071844 0.184149 0.083 Uiso 1 1 calc GR . . . .
H96B H 0.694795 0.047009 0.199093 0.083 Uiso 1 1 calc GR . . . .
H96C H 0.659041 0.022614 0.150619 0.083 Uiso 1 1 calc GR . . . .
C97 C 0.6931(4) 0.0808(4) 0.0350(4) 0.045(3) Uani 1 1 d . . . . .
H97A H 0.660208 0.070692 0.021826 0.068 Uiso 1 1 calc GR . . . .
H97B H 0.713892 0.049746 0.034195 0.068 Uiso 1 1 calc GR . . . .
H97C H 0.703493 0.108823 0.012135 0.068 Uiso 1 1 calc GR . . . .
C98 C 0.5249(3) 0.2158(3) 0.0768(3) 0.0248(18) Uani 1 1 d . . . . .
C99 C 0.5090(3) 0.1871(3) 0.0416(3) 0.030(2) Uani 1 1 d . . . . .
C100 C 0.5544(5) 0.0837(6) -0.0186(7) 0.101(6) Uani 1 1 d . . . . .
H10A H 0.580815 0.109097 -0.012001 0.152 Uiso 1 1 calc GR . . . .
H10B H 0.553349 0.069073 -0.054907 0.152 Uiso 1 1 calc GR . . . .
H10C H 0.559275 0.054829 0.007683 0.152 Uiso 1 1 calc GR . . . .
C101 C 0.4410(4) 0.0733(4) 0.0245(4) 0.058(3) Uani 1 1 d . . . . .
H10D H 0.456675 0.060424 0.059166 0.087 Uiso 1 1 calc GR . . . .
H10E H 0.432047 0.042925 0.000817 0.087 Uiso 1 1 calc GR . . . .
H10F H 0.412365 0.093368 0.029846 0.087 Uiso 1 1 calc GR . . . .
C102 C 0.4532(5) 0.1486(5) -0.0855(5) 0.078(4) Uani 1 1 d . . . . .
H10G H 0.435107 0.180982 -0.080450 0.117 Uiso 1 1 calc GR . . . .
H10H H 0.431341 0.120638 -0.100669 0.117 Uiso 1 1 calc GR . . . .
H10I H 0.476564 0.155867 -0.110053 0.117 Uiso 1 1 calc GR . . . .
C103 C 0.4291(3) 0.4660(3) 0.0539(3) 0.0220(17) Uani 1 1 d . . . . .
C104 C 0.4091(3) 0.4714(3) 0.0092(4) 0.030(2) Uani 1 1 d . . . . .
C105 C 0.4042(3) 0.4150(3) -0.1117(4) 0.035(2) Uani 1 1 d . . . . .
H10J H 0.437982 0.419490 -0.115524 0.053 Uiso 1 1 calc GR . . . .
H10K H 0.385679 0.411665 -0.147378 0.053 Uiso 1 1 calc GR . . . .
H10L H 0.400090 0.382927 -0.090758 0.053 Uiso 1 1 calc GR . . . .
C106 C 0.3046(3) 0.4818(4) -0.0740(4) 0.041(2) Uani 1 1 d . . . . .
H10M H 0.293879 0.445854 -0.066778 0.061 Uiso 1 1 calc GR . . . .
H10N H 0.289671 0.493253 -0.109600 0.061 Uiso 1 1 calc GR . . . .
H10O H 0.295546 0.506273 -0.046741 0.061 Uiso 1 1 calc GR . . . .
C107 C 0.4074(3) 0.5565(3) -0.0961(4) 0.035(2) Uani 1 1 d . . . . .
H10P H 0.401519 0.584177 -0.070366 0.053 Uiso 1 1 calc GR . . . .
H10Q H 0.391423 0.565985 -0.131834 0.053 Uiso 1 1 calc GR . . . .
H10R H 0.441734 0.553274 -0.097260 0.053 Uiso 1 1 calc GR . . . .
C108 C 0.4651(3) 0.5592(3) 0.1100(3) 0.0248(18) Uani 1 1 d . . . . .
C109 C 0.4579(3) 0.6010(3) 0.0876(3) 0.0257(18) Uani 1 1 d . . . . .
C110 C 0.3882(3) 0.6885(4) 0.0023(4) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.379703 0.662498 -0.026445 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.387655 0.724297 -0.013138 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.365336 0.686408 0.028209 0.057 Uiso 1 1 calc GR . . . .
C111 C 0.4806(4) 0.7326(3) 0.0989(4) 0.040(2) Uani 1 1 d . . . . .
H11D H 0.465399 0.727304 0.131277 0.060 Uiso 1 1 calc GR . . . .
H11E H 0.471560 0.767441 0.083275 0.060 Uiso 1 1 calc GR . . . .
H11F H 0.515319 0.731052 0.108160 0.060 Uiso 1 1 calc GR . . . .
C112 C 0.5079(4) 0.6563(4) -0.0134(4) 0.043(2) Uani 1 1 d . . . . .
H11G H 0.529332 0.627502 0.000455 0.064 Uiso 1 1 calc GR . . . .
H11H H 0.526482 0.688481 -0.017766 0.064 Uiso 1 1 calc GR . . . .
H11I H 0.490649 0.645899 -0.048283 0.064 Uiso 1 1 calc GR . . . .
C113 C 0.6860(3) 0.5466(3) 0.2237(3) 0.0262(18) Uani 1 1 d . . . . .
C114 C 0.7029(3) 0.5890(3) 0.2164(3) 0.0289(19) Uani 1 1 d . . . . .
C115 C 0.7034(5) 0.6934(5) 0.1285(4) 0.077(4) Uani 1 1 d . . . . .
H11J H 0.701385 0.664594 0.102080 0.115 Uiso 1 1 calc GR . . . .
H11K H 0.723232 0.722116 0.117245 0.115 Uiso 1 1 calc GR . . . .
H11L H 0.671317 0.707042 0.131095 0.115 Uiso 1 1 calc GR . . . .
C116 C 0.7187(4) 0.7153(4) 0.2684(4) 0.048(3) Uani 1 1 d . . . . .
H11M H 0.704885 0.694479 0.295446 0.072 Uiso 1 1 calc GR . . . .
H11N H 0.696048 0.742651 0.253747 0.072 Uiso 1 1 calc GR . . . .
H11O H 0.748203 0.732228 0.284987 0.072 Uiso 1 1 calc GR . . . .
C117 C 0.8091(4) 0.6510(5) 0.2085(6) 0.081(4) Uani 1 1 d . . . . .
H11P H 0.816307 0.613639 0.217097 0.122 Uiso 1 1 calc GR . . . .
H11Q H 0.826138 0.673731 0.236276 0.122 Uiso 1 1 calc GR . . . .
H11R H 0.819089 0.659629 0.173635 0.122 Uiso 1 1 calc GR . . . .
C118 C 0.7366(3) 0.4502(3) 0.2155(3) 0.0260(18) Uani 1 1 d . . . . .
C119 C 0.7758(3) 0.4560(3) 0.2028(4) 0.0287(19) Uani 1 1 d . . . . .
C120 C 0.8201(4) 0.5362(5) 0.1154(5) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.809735 0.520862 0.079902 0.089 Uiso 1 1 calc GR . . . .
H12B H 0.847513 0.559502 0.113390 0.089 Uiso 1 1 calc GR . . . .
H12C H 0.793940 0.556803 0.127044 0.089 Uiso 1 1 calc GR . . . .
C121 C 0.8889(3) 0.5026(4) 0.2377(4) 0.045(2) Uani 1 1 d . . . . .
H12D H 0.880803 0.539390 0.245569 0.067 Uiso 1 1 calc GR . . . .
H12E H 0.921389 0.501301 0.228240 0.067 Uiso 1 1 calc GR . . . .
H12F H 0.887005 0.480480 0.269458 0.067 Uiso 1 1 calc GR . . . .
C122 C 0.8616(4) 0.4028(4) 0.1358(5) 0.051(3) Uani 1 1 d . . . . .
H12G H 0.864806 0.374005 0.162250 0.076 Uiso 1 1 calc GR . . . .
H12H H 0.892380 0.408762 0.122806 0.076 Uiso 1 1 calc GR . . . .
H12I H 0.837767 0.393004 0.105501 0.076 Uiso 1 1 calc GR . . . .
C165 C 0.7298(4) 0.2260(4) 0.5464(4) 0.048(3) Uani 1 1 d . . . . .
H165 H 0.709347 0.241810 0.569003 0.058 Uiso 1 1 calc R . . . .
C166 C 0.7496(5) 0.2577(5) 0.5095(5) 0.064(3) Uani 1 1 d . . . . .
H166 H 0.743190 0.294742 0.507556 0.077 Uiso 1 1 calc R . . . .
C167 C 0.7784(5) 0.2347(7) 0.4757(6) 0.084(5) Uani 1 1 d . . . . .
H167 H 0.791798 0.256086 0.450377 0.100 Uiso 1 1 calc R . . . .
C168 C 0.7878(5) 0.1823(7) 0.4782(6) 0.076(4) Uani 1 1 d . . . . .
H168 H 0.807292 0.166712 0.454447 0.092 Uiso 1 1 calc R . . . .
C169 C 0.7688(4) 0.1513(5) 0.5158(5) 0.061(3) Uani 1 1 d . . . . .
H169 H 0.775893 0.114395 0.517858 0.073 Uiso 1 1 calc R . . . .
C170 C 0.7392(4) 0.1734(4) 0.5508(5) 0.053(3) Uani 1 1 d . . . . .
C171 C 0.7171(5) 0.1398(5) 0.5881(5) 0.084(5) Uani 1 1 d . . . . .
H17A H 0.728208 0.103164 0.585490 0.126 Uiso 1 1 calc R . . . .
H17B H 0.725866 0.152877 0.624772 0.126 Uiso 1 1 calc R . . . .
H17C H 0.682389 0.141004 0.578882 0.126 Uiso 1 1 calc R . . . .
C151 C 0.7514(4) 0.5431(4) 0.6254(5) 0.054(3) Uani 1 1 d . . . . .
H151 H 0.743845 0.541616 0.661131 0.065 Uiso 1 1 calc R . . . .
C152 C 0.7949(4) 0.5228(4) 0.6137(5) 0.051(3) Uani 1 1 d . . . . .
H152 H 0.816905 0.507931 0.641552 0.061 Uiso 1 1 calc R . . . .
C153 C 0.8056(4) 0.5244(4) 0.5629(5) 0.058(3) Uani 1 1 d . . . . .
H153 H 0.835199 0.510698 0.555154 0.069 Uiso 1 1 calc R . . . .
C154 C 0.7733(4) 0.5460(4) 0.5216(5) 0.051(3) Uani 1 1 d . . . . .
H154 H 0.781096 0.547004 0.485991 0.062 Uiso 1 1 calc R . . . .
C155 C 0.7312(4) 0.5655(4) 0.5323(4) 0.048(3) Uani 1 1 d . . . . .
H155 H 0.709335 0.579482 0.503877 0.058 Uiso 1 1 calc R . . . .
C156 C 0.7190(4) 0.5654(4) 0.5847(4) 0.044(2) Uani 1 1 d . . . . .
C157 C 0.6719(5) 0.5879(6) 0.5964(5) 0.075(4) Uani 1 1 d . . . . .
H15A H 0.654146 0.601725 0.563204 0.112 Uiso 1 1 calc R . . . .
H15B H 0.653349 0.559846 0.611003 0.112 Uiso 1 1 calc R . . . .
H15C H 0.677761 0.616750 0.622683 0.112 Uiso 1 1 calc R . . . .
C144 C 0.6535(4) 0.8068(5) 0.3872(4) 0.054(3) Uani 1 1 d . . . . .
H144 H 0.662998 0.815111 0.353264 0.064 Uiso 1 1 calc R . . . .
C145 C 0.6359(5) 0.7568(5) 0.3978(6) 0.071(4) Uani 1 1 d . . . . .
H145 H 0.632431 0.731300 0.369663 0.086 Uiso 1 1 calc R . . . .
C146 C 0.6237(5) 0.7428(5) 0.4454(6) 0.068(4) Uani 1 1 d . . . . .
H146 H 0.612944 0.707761 0.451227 0.082 Uiso 1 1 calc R . . . .
C147 C 0.6270(5) 0.7799(5) 0.4855(6) 0.070(4) Uani 1 1 d . . . . .
H147 H 0.617497 0.770959 0.519258 0.084 Uiso 1 1 calc R . . . .
C148 C 0.6441(4) 0.8303(4) 0.4775(5) 0.054(3) Uani 1 1 d . . . . .
H148 H 0.647301 0.855348 0.506026 0.064 Uiso 1 1 calc R . . . .
C149 C 0.6565(4) 0.8444(4) 0.4286(5) 0.049(3) Uani 1 1 d . . . . .
C150 C 0.6768(5) 0.8998(5) 0.4187(6) 0.072(4) Uani 1 1 d . . . . .
H15D H 0.683458 0.902276 0.381488 0.108 Uiso 1 1 calc R . . . .
H15E H 0.653543 0.927117 0.425216 0.108 Uiso 1 1 calc R . . . .
H15F H 0.706361 0.905399 0.443120 0.108 Uiso 1 1 calc R . . . .
C123 C 0.1630(4) 0.2156(4) 0.4337(4) 0.050(3) Uani 1 1 d . . . . .
H123 H 0.138155 0.192142 0.419748 0.060 Uiso 1 1 calc R . . . .
C124 C 0.1631(5) 0.2677(4) 0.4138(4) 0.059(3) Uani 1 1 d . . . . .
H124 H 0.138721 0.279420 0.386678 0.071 Uiso 1 1 calc R . . . .
C125 C 0.1990(4) 0.3015(4) 0.4344(4) 0.053(3) Uani 1 1 d . . . . .
H125 H 0.199707 0.336703 0.420806 0.063 Uiso 1 1 calc R . . . .
C126 C 0.2345(4) 0.2850(4) 0.4751(5) 0.054(3) Uani 1 1 d . . . . .
H126 H 0.258690 0.308770 0.490295 0.065 Uiso 1 1 calc R . . . .
C127 C 0.2331(4) 0.2325(4) 0.4925(4) 0.048(3) Uani 1 1 d . . . . .
H127 H 0.257755 0.220691 0.519230 0.058 Uiso 1 1 calc R . . . .
C128 C 0.1985(4) 0.1971(4) 0.4734(4) 0.041(2) Uani 1 1 d . . . . .
C129 C 0.1972(5) 0.1425(4) 0.4939(5) 0.062(3) Uani 1 1 d . . . . .
H12J H 0.169680 0.123815 0.474893 0.093 Uiso 1 1 calc R . . . .
H12K H 0.226533 0.123923 0.488029 0.093 Uiso 1 1 calc R . . . .
H12L H 0.194669 0.143385 0.532380 0.093 Uiso 1 1 calc R . . . .
C158 C 0.7183(5) 0.6015(4) 0.3936(4) 0.055(3) Uani 1 1 d . . . . .
H158 H 0.694478 0.616814 0.412258 0.066 Uiso 1 1 calc R . . . .
C159 C 0.7570(5) 0.6319(5) 0.3846(5) 0.066(4) Uani 1 1 d . . . . .
H159 H 0.759695 0.667524 0.397144 0.079 Uiso 1 1 calc R . . . .
C160 C 0.7922(6) 0.6103(6) 0.3571(6) 0.081(4) Uani 1 1 d . . . . .
H160 H 0.818587 0.631415 0.350401 0.097 Uiso 1 1 calc R . . . .
C161 C 0.7887(5) 0.5590(6) 0.3398(5) 0.069(4) Uani 1 1 d . . . . .
H161 H 0.812723 0.544481 0.320990 0.083 Uiso 1 1 calc R . . . .
C162 C 0.7498(5) 0.5272(5) 0.3494(4) 0.062(3) Uani 1 1 d . . . . .
H162 H 0.747901 0.491156 0.338144 0.074 Uiso 1 1 calc R . . . .
C163 C 0.7132(5) 0.5497(5) 0.3764(4) 0.058(3) Uani 1 1 d . . . . .
C164 C 0.6716(4) 0.5152(4) 0.3873(5) 0.061(3) Uani 1 1 d . . . . .
H16A H 0.674725 0.479878 0.371700 0.091 Uiso 1 1 calc R . . . .
H16B H 0.671541 0.511844 0.426166 0.091 Uiso 1 1 calc R . . . .
H16C H 0.641712 0.531541 0.371182 0.091 Uiso 1 1 calc R . . . .
C130 C 0.0198(5) 0.3698(4) 0.3285(5) 0.057(3) Uani 1 1 d . . . . .
H130 H -0.007164 0.363435 0.346545 0.068 Uiso 1 1 calc R . . . .
C131 C 0.0627(6) 0.3745(5) 0.3571(6) 0.073(4) Uani 1 1 d . . . . .
H131 H 0.065790 0.370442 0.395006 0.088 Uiso 1 1 calc R . . . .
C132 C 0.1024(5) 0.3851(4) 0.3335(7) 0.074(4) Uani 1 1 d . . . . .
H132 H 0.132491 0.389703 0.354576 0.088 Uiso 1 1 calc R . . . .
C133 C 0.0977(5) 0.3891(4) 0.2775(7) 0.068(4) Uani 1 1 d . . . . .
H133 H 0.124913 0.395106 0.259878 0.082 Uiso 1 1 calc R . . . .
C134 C 0.0528(4) 0.3841(3) 0.2479(4) 0.043(3) Uani 1 1 d . . . . .
H134 H 0.048801 0.387696 0.209909 0.052 Uiso 1 1 calc R . . . .
C135 C 0.0138(4) 0.3737(3) 0.2745(5) 0.045(3) Uani 1 1 d . . . . .
C136 C -0.0343(5) 0.3690(5) 0.2416(6) 0.084(4) Uani 1 1 d . . . . .
H13A H -0.031049 0.372967 0.203460 0.126 Uiso 1 1 calc R . . . .
H13B H -0.047947 0.334004 0.247611 0.126 Uiso 1 1 calc R . . . .
H13C H -0.055405 0.396793 0.252249 0.126 Uiso 1 1 calc R . . . .
C137 C 0.4701(4) 0.3634(4) 0.6685(5) 0.049(3) Uani 1 1 d . . . . .
H137 H 0.487614 0.362955 0.638747 0.059 Uiso 1 1 calc R . . . .
C138 C 0.4211(5) 0.3684(4) 0.6587(5) 0.063(4) Uani 1 1 d . . . . .
H138 H 0.405942 0.371283 0.622809 0.076 Uiso 1 1 calc R . . . .
C139 C 0.3949(5) 0.3692(4) 0.6992(5) 0.064(3) Uani 1 1 d . . . . .
H139 H 0.361269 0.373106 0.692035 0.077 Uiso 1 1 calc R . . . .
C140 C 0.4163(5) 0.3645(4) 0.7503(5) 0.054(3) Uani 1 1 d . . . . .
H140 H 0.397190 0.364143 0.778647 0.065 Uiso 1 1 calc R . . . .
C141 C 0.4642(6) 0.3602(4) 0.7622(5) 0.065(4) Uani 1 1 d . . . . .
H141 H 0.478297 0.357880 0.798559 0.077 Uiso 1 1 calc R . . . .
C142 C 0.4945(5) 0.3591(4) 0.7185(5) 0.057(3) Uani 1 1 d . . . . .
C143 C 0.5463(6) 0.3536(6) 0.7273(8) 0.119(7) Uani 1 1 d . . . . .
H14A H 0.557145 0.351092 0.765893 0.178 Uiso 1 1 calc R . . . .
H14B H 0.555562 0.321340 0.709403 0.178 Uiso 1 1 calc R . . . .
H14C H 0.560968 0.384608 0.712508 0.178 Uiso 1 1 calc R . . . .
C172 C 0.7767(3) 0.3008(4) 0.2236(4) 0.036(2) Uani 1 1 d . . . . .
H172 H 0.785008 0.321427 0.194617 0.043 Uiso 1 1 calc R . . . .
C173 C 0.7427(3) 0.2606(4) 0.2130(4) 0.037(2) Uani 1 1 d . . . . .
H173 H 0.728529 0.254023 0.177199 0.044 Uiso 1 1 calc R . . . .
C174 C 0.7297(3) 0.2300(3) 0.2554(4) 0.037(2) Uani 1 1 d . . . . .
H174 H 0.706797 0.202382 0.248691 0.044 Uiso 1 1 calc R . . . .
C175 C 0.7505(3) 0.2405(3) 0.3065(4) 0.035(2) Uani 1 1 d . . . . .
H175 H 0.741664 0.220349 0.335626 0.042 Uiso 1 1 calc R . . . .
C176 C 0.7848(3) 0.2808(3) 0.3164(4) 0.036(2) Uani 1 1 d . . . . .
H176 H 0.799123 0.287488 0.352104 0.043 Uiso 1 1 calc R . . . .
C177 C 0.7981(3) 0.3112(3) 0.2739(4) 0.033(2) Uani 1 1 d . . . . .
C178 C 0.8344(4) 0.3552(4) 0.2854(4) 0.045(3) Uani 1 1 d . . . . .
H17D H 0.845562 0.356304 0.323956 0.068 Uiso 1 1 calc R . . . .
H17E H 0.861369 0.348513 0.265615 0.068 Uiso 1 1 calc R . . . .
H17F H 0.819634 0.389310 0.274019 0.068 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sn1 C33 2.125(8) . ?
Sn1 C34 2.128(9) . ?
Sn1 C35 2.132(8) . ?
Sn1 C36 2.113(9) . ?
Sn2 C38 2.105(8) . ?
Sn2 C39 2.119(9) . ?
Sn2 C40 2.135(9) . ?
Sn2 C41 2.156(9) . ?
Sn3 C43 2.107(9) . ?
Sn3 C44 2.132(9) . ?
Sn3 C45 2.134(9) . ?
Sn3 C46 2.148(9) . ?
Sn4 C48 2.100(9) . ?
Sn4 C49 2.115(9) . ?
Sn4 C50 2.130(10) . ?
Sn4 C51 2.128(10) . ?
Sn5 C53 2.120(9) . ?
Sn5 C54 2.147(9) . ?
Sn5 C55 2.130(9) . ?
Sn5 C56 2.124(9) . ?
Sn6 C58 2.119(8) . ?
Sn6 C59 2.118(9) . ?
Sn6 C60 2.128(9) . ?
Sn6 C61 2.120(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.573(10) . ?
C1 C9 1.581(11) . ?
C1 C16 1.577(10) . ?
C2 C3 1.507(10) . ?
C2 C22 1.506(11) . ?
C2 C23 1.576(11) . ?
C3 C4 1.396(10) . ?
C3 C8 1.391(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(11) . ?
C5 C6 1.443(11) . ?
C5 C32 1.419(11) . ?
C6 C7 1.381(10) . ?
C6 C37 1.438(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.424(11) . ?
C8 C9 1.512(10) . ?
C9 C10 1.513(10) . ?
C9 C26 1.559(10) . ?
C10 C11 1.383(11) . ?
C10 C15 1.407(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(11) . ?
C12 C13 1.416(11) . ?
C12 C42 1.424(11) . ?
C13 C14 1.401(11) . ?
C13 C47 1.448(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.358(11) . ?
C15 C16 1.534(11) . ?
C16 C17 1.524(10) . ?
C16 C29 1.560(10) . ?
C17 C18 1.399(11) . ?
C17 C22 1.381(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(11) . ?
C19 C20 1.429(11) . ?
C19 C52 1.456(12) . ?
C20 C21 1.392(11) . ?
C20 C57 1.455(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.531(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.507(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.530(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.209(11) . ?
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 C38 1.214(11) . ?
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 C43 1.225(11) . ?
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 1.210(12) . ?
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 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.200(12) . ?
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 C58 1.183(11) . ?
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 . ?
Sn7 C94 2.132(9) . ?
Sn7 C95 2.132(9) . ?
Sn7 C96 2.138(10) . ?
Sn7 C97 2.126(9) . ?
Sn8 C99 2.115(8) . ?
Sn8 C100 2.145(13) . ?
Sn8 C101 2.130(10) . ?
Sn8 C102 2.095(12) . ?
Sn9 C104 2.109(9) . ?
Sn9 C105 2.124(8) . ?
Sn9 C106 2.131(9) . ?
Sn9 C107 2.142(9) . ?
Sn10 C109 2.118(8) . ?
Sn10 C110 2.133(9) . ?
Sn10 C111 2.142(9) . ?
Sn10 C112 2.141(9) . ?
Sn11 C114 2.118(8) . ?
Sn11 C115 2.138(11) . ?
Sn11 C116 2.138(10) . ?
Sn11 C117 2.136(12) . ?
Sn12 C119 2.114(9) . ?
Sn12 C120 2.149(10) . ?
Sn12 C121 2.143(10) . ?
Sn12 C122 2.124(10) . ?
C62 H62 1.0000 . ?
C62 C63 1.569(11) . ?
C62 C70 1.583(10) . ?
C62 C77 1.565(10) . ?
C63 C64 1.534(11) . ?
C63 C83 1.525(10) . ?
C63 C84 1.547(11) . ?
C64 C65 1.383(11) . ?
C64 C69 1.387(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.402(11) . ?
C66 C67 1.419(12) . ?
C66 C93 1.453(11) . ?
C67 C68 1.392(11) . ?
C67 C98 1.458(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(11) . ?
C69 C70 1.512(10) . ?
C70 C71 1.506(10) . ?
C70 C87 1.555(10) . ?
C71 C72 1.392(11) . ?
C71 C76 1.383(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(10) . ?
C73 C74 1.435(11) . ?
C73 C103 1.444(11) . ?
C74 C75 1.406(11) . ?
C74 C108 1.429(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.390(10) . ?
C76 C77 1.515(10) . ?
C77 C78 1.520(11) . ?
C77 C90 1.555(10) . ?
C78 C79 1.379(10) . ?
C78 C83 1.388(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.409(11) . ?
C80 C81 1.421(11) . ?
C80 C113 1.432(11) . ?
C81 C82 1.404(11) . ?
C81 C118 1.445(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.528(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.528(12) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.516(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.530(11) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.514(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.524(12) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.192(12) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.183(11) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 C104 1.198(11) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 C109 1.199(11) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 C114 1.196(11) . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 C119 1.205(12) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C165 H165 0.9500 . ?
C165 C166 1.394(16) . ?
C165 C170 1.354(14) . ?
C166 H166 0.9500 . ?
C166 C167 1.381(19) . ?
C167 H167 0.9500 . ?
C167 C168 1.34(2) . ?
C168 H168 0.9500 . ?
C168 C169 1.387(19) . ?
C169 H169 0.9500 . ?
C169 C170 1.407(17) . ?
C170 C171 1.461(17) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C151 H151 0.9500 . ?
C151 C152 1.399(16) . ?
C151 C156 1.401(15) . ?
C152 H152 0.9500 . ?
C152 C153 1.352(16) . ?
C153 H153 0.9500 . ?
C153 C154 1.399(15) . ?
C154 H154 0.9500 . ?
C154 C155 1.350(15) . ?
C155 H155 0.9500 . ?
C155 C156 1.403(14) . ?
C156 C157 1.512(16) . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C144 H144 0.9500 . ?
C144 C145 1.391(16) . ?
C144 C149 1.402(15) . ?
C145 H145 0.9500 . ?
C145 C146 1.335(17) . ?
C146 H146 0.9500 . ?
C146 C147 1.370(17) . ?
C147 H147 0.9500 . ?
C147 C148 1.382(16) . ?
C148 H148 0.9500 . ?
C148 C149 1.366(15) . ?
C149 C150 1.542(16) . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C123 H123 0.9500 . ?
C123 C124 1.404(14) . ?
C123 C128 1.400(14) . ?
C124 H124 0.9500 . ?
C124 C125 1.374(16) . ?
C125 H125 0.9500 . ?
C125 C126 1.400(16) . ?
C126 H126 0.9500 . ?
C126 C127 1.394(15) . ?
C127 H127 0.9500 . ?
C127 C128 1.364(14) . ?
C128 C129 1.469(14) . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C129 H12L 0.9800 . ?
C158 H158 0.9500 . ?
C158 C159 1.379(17) . ?
C158 C163 1.377(15) . ?
C159 H159 0.9500 . ?
C159 C160 1.397(19) . ?
C160 H160 0.9500 . ?
C160 C161 1.362(19) . ?
C161 H161 0.9500 . ?
C161 C162 1.408(18) . ?
C162 H162 0.9500 . ?
C162 C163 1.427(17) . ?
C163 C164 1.517(17) . ?
C164 H16A 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
C130 H130 0.9500 . ?
C130 C131 1.335(18) . ?
C130 C135 1.350(15) . ?
C131 H131 0.9500 . ?
C131 C132 1.36(2) . ?
C132 H132 0.9500 . ?
C132 C133 1.399(19) . ?
C133 H133 0.9500 . ?
C133 C134 1.393(17) . ?
C134 H134 0.9500 . ?
C134 C135 1.387(15) . ?
C135 C136 1.504(16) . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C137 H137 0.9500 . ?
C137 C138 1.383(17) . ?
C137 C142 1.354(16) . ?
C138 H138 0.9500 . ?
C138 C139 1.336(17) . ?
C139 H139 0.9500 . ?
C139 C140 1.351(16) . ?
C140 H140 0.9500 . ?
C140 C141 1.354(17) . ?
C141 H141 0.9500 . ?
C141 C142 1.480(18) . ?
C142 C143 1.462(18) . ?
C143 H14A 0.9800 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C172 H172 0.9500 . ?
C172 C173 1.396(13) . ?
C172 C177 1.353(13) . ?
C173 H173 0.9500 . ?
C173 C174 1.404(13) . ?
C174 H174 0.9500 . ?
C174 C175 1.367(13) . ?
C175 H175 0.9500 . ?
C175 C176 1.402(12) . ?
C176 H176 0.9500 . ?
C176 C177 1.407(13) . ?
C177 C178 1.511(12) . ?
C178 H17D 0.9800 . ?
C178 H17E 0.9800 . ?
C178 H17F 0.9800 . ?

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
C33 Sn1 C34 103.8(3) . . ?
C33 Sn1 C35 105.1(3) . . ?
C34 Sn1 C35 114.2(4) . . ?
C36 Sn1 C33 108.1(3) . . ?
C36 Sn1 C34 115.4(4) . . ?
C36 Sn1 C35 109.4(4) . . ?
C38 Sn2 C39 105.3(3) . . ?
C38 Sn2 C40 107.0(4) . . ?
C38 Sn2 C41 106.8(3) . . ?
C39 Sn2 C40 113.0(4) . . ?
C39 Sn2 C41 113.2(4) . . ?
C40 Sn2 C41 110.9(4) . . ?
C43 Sn3 C44 106.7(3) . . ?
C43 Sn3 C45 105.8(4) . . ?
C43 Sn3 C46 110.8(4) . . ?
C44 Sn3 C45 112.3(4) . . ?
C44 Sn3 C46 111.8(4) . . ?
C45 Sn3 C46 109.3(4) . . ?
C48 Sn4 C49 106.4(4) . . ?
C48 Sn4 C50 104.7(4) . . ?
C48 Sn4 C51 108.8(4) . . ?
C49 Sn4 C50 115.0(4) . . ?
C49 Sn4 C51 110.8(4) . . ?
C51 Sn4 C50 110.8(4) . . ?
C53 Sn5 C54 104.8(3) . . ?
C53 Sn5 C55 104.3(4) . . ?
C53 Sn5 C56 109.4(4) . . ?
C55 Sn5 C54 115.6(4) . . ?
C56 Sn5 C54 110.5(4) . . ?
C56 Sn5 C55 111.7(4) . . ?
C58 Sn6 C60 107.4(4) . . ?
C58 Sn6 C61 106.1(4) . . ?
C59 Sn6 C58 106.2(3) . . ?
C59 Sn6 C60 111.0(4) . . ?
C59 Sn6 C61 114.0(4) . . ?
C61 Sn6 C60 111.7(4) . . ?
C2 C1 H1 111.3 . . ?
C2 C1 C9 108.1(6) . . ?
C2 C1 C16 107.4(6) . . ?
C9 C1 H1 111.3 . . ?
C16 C1 H1 111.3 . . ?
C16 C1 C9 107.1(6) . . ?
C1 C2 C23 115.5(6) . . ?
C3 C2 C1 103.9(6) . . ?
C3 C2 C23 109.3(6) . . ?
C22 C2 C1 103.7(6) . . ?
C22 C2 C3 110.3(6) . . ?
C22 C2 C23 113.6(6) . . ?
C4 C3 C2 128.1(7) . . ?
C8 C3 C2 111.7(6) . . ?
C8 C3 C4 120.2(7) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(7) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.8(7) . . ?
C4 C5 C32 121.8(7) . . ?
C32 C5 C6 119.3(7) . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 C37 121.1(7) . . ?
C37 C6 C5 119.3(7) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(7) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 119.2(7) . . ?
C3 C8 C9 113.6(7) . . ?
C7 C8 C9 127.1(7) . . ?
C8 C9 C1 102.5(6) . . ?
C8 C9 C10 109.7(6) . . ?
C8 C9 C26 112.0(6) . . ?
C10 C9 C1 104.4(6) . . ?
C10 C9 C26 113.2(6) . . ?
C26 C9 C1 114.2(6) . . ?
C11 C10 C9 127.9(7) . . ?
C11 C10 C15 119.6(7) . . ?
C15 C10 C9 112.6(7) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(8) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 118.5(7) . . ?
C11 C12 C42 118.5(7) . . ?
C13 C12 C42 123.0(7) . . ?
C12 C13 C47 121.3(7) . . ?
C14 C13 C12 119.6(7) . . ?
C14 C13 C47 119.1(7) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(8) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C16 111.0(7) . . ?
C14 C15 C10 120.8(7) . . ?
C14 C15 C16 128.0(7) . . ?
C15 C16 C1 104.6(6) . . ?
C15 C16 C29 107.1(6) . . ?
C17 C16 C1 103.7(6) . . ?
C17 C16 C15 113.6(6) . . ?
C17 C16 C29 112.3(6) . . ?
C29 C16 C1 115.5(6) . . ?
C18 C17 C16 127.5(7) . . ?
C22 C17 C16 111.7(7) . . ?
C22 C17 C18 120.7(7) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.3(7) . . ?
C18 C19 C52 120.9(7) . . ?
C20 C19 C52 119.8(7) . . ?
C19 C20 C57 120.9(7) . . ?
C21 C20 C19 119.7(7) . . ?
C21 C20 C57 119.4(7) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(7) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C2 113.1(7) . . ?
C17 C22 C21 120.1(7) . . ?
C21 C22 C2 126.6(7) . . ?
C2 C23 H23A 108.2 . . ?
C2 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 C2 116.4(6) . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 112.0(7) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C26 H26A 108.6 . . ?
C9 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C9 114.7(6) . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C26 C27 C28 112.3(7) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 108.1 . . ?
C16 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C30 C29 C16 116.8(6) . . ?
C30 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.2(6) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C5 178.6(9) . . ?
C32 C33 Sn1 173.5(8) . . ?
Sn1 C34 H34A 109.5 . . ?
Sn1 C34 H34B 109.5 . . ?
Sn1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Sn1 C35 H35A 109.5 . . ?
Sn1 C35 H35B 109.5 . . ?
Sn1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Sn1 C36 H36A 109.5 . . ?
Sn1 C36 H36B 109.5 . . ?
Sn1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C6 177.5(9) . . ?
C37 C38 Sn2 175.0(8) . . ?
Sn2 C39 H39A 109.5 . . ?
Sn2 C39 H39B 109.5 . . ?
Sn2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Sn2 C40 H40A 109.5 . . ?
Sn2 C40 H40B 109.5 . . ?
Sn2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Sn2 C41 H41A 109.5 . . ?
Sn2 C41 H41B 109.5 . . ?
Sn2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C12 175.2(9) . . ?
C42 C43 Sn3 167.5(8) . . ?
Sn3 C44 H44A 109.5 . . ?
Sn3 C44 H44B 109.5 . . ?
Sn3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Sn3 C45 H45A 109.5 . . ?
Sn3 C45 H45B 109.5 . . ?
Sn3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Sn3 C46 H46A 109.5 . . ?
Sn3 C46 H46B 109.5 . . ?
Sn3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C13 174.2(9) . . ?
C47 C48 Sn4 174.0(8) . . ?
Sn4 C49 H49A 109.5 . . ?
Sn4 C49 H49B 109.5 . . ?
Sn4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Sn4 C50 H50A 109.5 . . ?
Sn4 C50 H50B 109.5 . . ?
Sn4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Sn4 C51 H51A 109.5 . . ?
Sn4 C51 H51B 109.5 . . ?
Sn4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C19 177.0(9) . . ?
C52 C53 Sn5 176.3(7) . . ?
Sn5 C54 H54A 109.5 . . ?
Sn5 C54 H54B 109.5 . . ?
Sn5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Sn5 C55 H55A 109.5 . . ?
Sn5 C55 H55B 109.5 . . ?
Sn5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Sn5 C56 H56A 109.5 . . ?
Sn5 C56 H56B 109.5 . . ?
Sn5 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C20 175.5(9) . . ?
C57 C58 Sn6 177.2(8) . . ?
Sn6 C59 H59A 109.5 . . ?
Sn6 C59 H59B 109.5 . . ?
Sn6 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Sn6 C60 H60A 109.5 . . ?
Sn6 C60 H60B 109.5 . . ?
Sn6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Sn6 C61 H61A 109.5 . . ?
Sn6 C61 H61B 109.5 . . ?
Sn6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C94 Sn7 C95 107.6(3) . . ?
C94 Sn7 C96 102.6(4) . . ?
C95 Sn7 C96 109.8(4) . . ?
C97 Sn7 C94 108.9(4) . . ?
C97 Sn7 C95 112.6(4) . . ?
C97 Sn7 C96 114.6(4) . . ?
C99 Sn8 C100 103.8(4) . . ?
C99 Sn8 C101 108.7(4) . . ?
C101 Sn8 C100 111.4(6) . . ?
C102 Sn8 C99 113.0(4) . . ?
C102 Sn8 C100 112.6(6) . . ?
C102 Sn8 C101 107.4(5) . . ?
C104 Sn9 C105 104.2(3) . . ?
C104 Sn9 C106 106.6(4) . . ?
C104 Sn9 C107 106.1(3) . . ?
C105 Sn9 C106 111.6(4) . . ?
C105 Sn9 C107 114.2(4) . . ?
C106 Sn9 C107 113.3(4) . . ?
C109 Sn10 C110 110.7(3) . . ?
C109 Sn10 C111 104.9(3) . . ?
C109 Sn10 C112 104.5(3) . . ?
C110 Sn10 C111 110.3(4) . . ?
C110 Sn10 C112 112.6(4) . . ?
C112 Sn10 C111 113.5(4) . . ?
C114 Sn11 C115 107.5(4) . . ?
C114 Sn11 C116 107.9(4) . . ?
C114 Sn11 C117 106.8(4) . . ?
C116 Sn11 C115 111.2(5) . . ?
C117 Sn11 C115 112.0(6) . . ?
C117 Sn11 C116 111.2(5) . . ?
C119 Sn12 C120 103.5(4) . . ?
C119 Sn12 C121 106.7(4) . . ?
C119 Sn12 C122 107.1(4) . . ?
C121 Sn12 C120 110.2(4) . . ?
C122 Sn12 C120 113.4(5) . . ?
C122 Sn12 C121 115.0(4) . . ?
C63 C62 H62 110.6 . . ?
C63 C62 C70 108.4(6) . . ?
C70 C62 H62 110.6 . . ?
C77 C62 H62 110.6 . . ?
C77 C62 C63 108.6(6) . . ?
C77 C62 C70 107.9(6) . . ?
C64 C63 C62 103.4(6) . . ?
C64 C63 C84 110.0(6) . . ?
C83 C63 C62 103.1(6) . . ?
C83 C63 C64 113.3(6) . . ?
C83 C63 C84 111.7(6) . . ?
C84 C63 C62 115.0(6) . . ?
C65 C64 C63 126.6(7) . . ?
C65 C64 C69 121.6(7) . . ?
C69 C64 C63 111.7(7) . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.2(8) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 C67 120.3(7) . . ?
C65 C66 C93 119.3(8) . . ?
C67 C66 C93 120.1(7) . . ?
C66 C67 C98 120.7(7) . . ?
C68 C67 C66 118.5(7) . . ?
C68 C67 C98 120.8(7) . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.3(7) . . ?
C69 C68 H68 119.4 . . ?
C64 C69 C68 119.2(7) . . ?
C64 C69 C70 113.4(7) . . ?
C68 C69 C70 127.5(7) . . ?
C69 C70 C62 102.9(6) . . ?
C69 C70 C87 113.7(6) . . ?
C71 C70 C62 103.0(6) . . ?
C71 C70 C69 113.0(6) . . ?
C71 C70 C87 109.8(6) . . ?
C87 C70 C62 113.8(6) . . ?
C72 C71 C70 126.7(7) . . ?
C76 C71 C70 113.0(6) . . ?
C76 C71 C72 120.3(7) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(7) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 C74 120.0(7) . . ?
C72 C73 C103 121.5(7) . . ?
C74 C73 C103 118.4(7) . . ?
C75 C74 C73 118.4(7) . . ?
C75 C74 C108 120.9(7) . . ?
C108 C74 C73 120.7(7) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.2(7) . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 120.8(7) . . ?
C71 C76 C77 112.2(6) . . ?
C75 C76 C77 127.0(7) . . ?
C76 C77 C62 103.6(6) . . ?
C76 C77 C78 109.9(6) . . ?
C76 C77 C90 112.4(6) . . ?
C78 C77 C62 103.6(6) . . ?
C78 C77 C90 112.2(6) . . ?
C90 C77 C62 114.5(6) . . ?
C79 C78 C77 126.6(7) . . ?
C79 C78 C83 121.2(7) . . ?
C83 C78 C77 112.1(6) . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.0(7) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 119.0(7) . . ?
C79 C80 C113 119.7(7) . . ?
C81 C80 C113 121.3(7) . . ?
C80 C81 C118 117.8(7) . . ?
C82 C81 C80 119.6(7) . . ?
C82 C81 C118 122.6(7) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0(7) . . ?
C83 C82 H82 120.0 . . ?
C78 C83 C63 112.5(7) . . ?
C78 C83 C82 120.1(7) . . ?
C82 C83 C63 127.4(7) . . ?
C63 C84 H84A 108.5 . . ?
C63 C84 H84B 108.5 . . ?
H84A C84 H84B 107.5 . . ?
C85 C84 C63 115.0(6) . . ?
C85 C84 H84A 108.5 . . ?
C85 C84 H84B 108.5 . . ?
C84 C85 H85A 109.2 . . ?
C84 C85 H85B 109.2 . . ?
C84 C85 C86 112.2(7) . . ?
H85A C85 H85B 107.9 . . ?
C86 C85 H85A 109.2 . . ?
C86 C85 H85B 109.2 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C70 C87 H87A 108.3 . . ?
C70 C87 H87B 108.3 . . ?
H87A C87 H87B 107.4 . . ?
C88 C87 C70 116.0(6) . . ?
C88 C87 H87A 108.3 . . ?
C88 C87 H87B 108.3 . . ?
C87 C88 H88A 109.4 . . ?
C87 C88 H88B 109.4 . . ?
C87 C88 C89 111.3(7) . . ?
H88A C88 H88B 108.0 . . ?
C89 C88 H88A 109.4 . . ?
C89 C88 H88B 109.4 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C77 C90 H90A 108.6 . . ?
C77 C90 H90B 108.6 . . ?
H90A C90 H90B 107.6 . . ?
C91 C90 C77 114.7(6) . . ?
C91 C90 H90A 108.6 . . ?
C91 C90 H90B 108.6 . . ?
C90 C91 H91A 109.1 . . ?
C90 C91 H91B 109.1 . . ?
C90 C91 C92 112.5(7) . . ?
H91A C91 H91B 107.8 . . ?
C92 C91 H91A 109.1 . . ?
C92 C91 H91B 109.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C66 173.3(10) . . ?
C93 C94 Sn7 167.8(9) . . ?
Sn7 C95 H95A 109.5 . . ?
Sn7 C95 H95B 109.5 . . ?
Sn7 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Sn7 C96 H96A 109.5 . . ?
Sn7 C96 H96B 109.5 . . ?
Sn7 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Sn7 C97 H97A 109.5 . . ?
Sn7 C97 H97B 109.5 . . ?
Sn7 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C67 178.0(9) . . ?
C98 C99 Sn8 168.0(7) . . ?
Sn8 C100 H10A 109.5 . . ?
Sn8 C100 H10B 109.5 . . ?
Sn8 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Sn8 C101 H10D 109.5 . . ?
Sn8 C101 H10E 109.5 . . ?
Sn8 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
Sn8 C102 H10G 109.5 . . ?
Sn8 C102 H10H 109.5 . . ?
Sn8 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C104 C103 C73 177.9(9) . . ?
C103 C104 Sn9 174.7(8) . . ?
Sn9 C105 H10J 109.5 . . ?
Sn9 C105 H10K 109.5 . . ?
Sn9 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
Sn9 C106 H10M 109.5 . . ?
Sn9 C106 H10N 109.5 . . ?
Sn9 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
Sn9 C107 H10P 109.5 . . ?
Sn9 C107 H10Q 109.5 . . ?
Sn9 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C109 C108 C74 176.9(9) . . ?
C108 C109 Sn10 168.4(7) . . ?
Sn10 C110 H11A 109.5 . . ?
Sn10 C110 H11B 109.5 . . ?
Sn10 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
Sn10 C111 H11D 109.5 . . ?
Sn10 C111 H11E 109.5 . . ?
Sn10 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
Sn10 C112 H11G 109.5 . . ?
Sn10 C112 H11H 109.5 . . ?
Sn10 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C114 C113 C80 177.6(9) . . ?
C113 C114 Sn11 178.7(8) . . ?
Sn11 C115 H11J 109.5 . . ?
Sn11 C115 H11K 109.5 . . ?
Sn11 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
Sn11 C116 H11M 109.5 . . ?
Sn11 C116 H11N 109.5 . . ?
Sn11 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
Sn11 C117 H11P 109.5 . . ?
Sn11 C117 H11Q 109.5 . . ?
Sn11 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
C119 C118 C81 174.6(9) . . ?
C118 C119 Sn12 171.8(7) . . ?
Sn12 C120 H12A 109.5 . . ?
Sn12 C120 H12B 109.5 . . ?
Sn12 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
Sn12 C121 H12D 109.5 . . ?
Sn12 C121 H12E 109.5 . . ?
Sn12 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
Sn12 C122 H12G 109.5 . . ?
Sn12 C122 H12H 109.5 . . ?
Sn12 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C166 C165 H165 119.3 . . ?
C170 C165 H165 119.3 . . ?
C170 C165 C166 121.5(12) . . ?
C165 C166 H166 120.3 . . ?
C167 C166 C165 119.4(12) . . ?
C167 C166 H166 120.3 . . ?
C166 C167 H167 119.6 . . ?
C168 C167 C166 120.8(14) . . ?
C168 C167 H167 119.6 . . ?
C167 C168 H168 120.3 . . ?
C167 C168 C169 119.5(14) . . ?
C169 C168 H168 120.3 . . ?
C168 C169 H169 119.3 . . ?
C168 C169 C170 121.3(12) . . ?
C170 C169 H169 119.3 . . ?
C165 C170 C169 117.5(12) . . ?
C165 C170 C171 121.4(12) . . ?
C169 C170 C171 120.9(11) . . ?
C170 C171 H17A 109.5 . . ?
C170 C171 H17B 109.5 . . ?
C170 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C152 C151 H151 119.9 . . ?
C152 C151 C156 120.2(11) . . ?
C156 C151 H151 119.9 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.0(11) . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 119.8 . . ?
C152 C153 C154 120.4(12) . . ?
C154 C153 H153 119.8 . . ?
C153 C154 H154 120.0 . . ?
C155 C154 C153 120.1(11) . . ?
C155 C154 H154 120.0 . . ?
C154 C155 H155 119.3 . . ?
C154 C155 C156 121.4(10) . . ?
C156 C155 H155 119.3 . . ?
C151 C156 C155 117.8(11) . . ?
C151 C156 C157 121.2(10) . . ?
C155 C156 C157 121.0(10) . . ?
C156 C157 H15A 109.5 . . ?
C156 C157 H15B 109.5 . . ?
C156 C157 H15C 109.5 . . ?
H15A C157 H15B 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C145 C144 H144 121.4 . . ?
C145 C144 C149 117.1(11) . . ?
C149 C144 H144 121.4 . . ?
C144 C145 H145 118.2 . . ?
C146 C145 C144 123.5(12) . . ?
C146 C145 H145 118.2 . . ?
C145 C146 H146 120.7 . . ?
C145 C146 C147 118.6(12) . . ?
C147 C146 H146 120.7 . . ?
C146 C147 H147 119.7 . . ?
C146 C147 C148 120.6(12) . . ?
C148 C147 H147 119.7 . . ?
C147 C148 H148 119.8 . . ?
C149 C148 C147 120.4(11) . . ?
C149 C148 H148 119.8 . . ?
C144 C149 C150 118.6(11) . . ?
C148 C149 C144 119.7(11) . . ?
C148 C149 C150 121.7(11) . . ?
C149 C150 H15D 109.5 . . ?
C149 C150 H15E 109.5 . . ?
C149 C150 H15F 109.5 . . ?
H15D C150 H15E 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C124 C123 H123 119.0 . . ?
C128 C123 H123 119.0 . . ?
C128 C123 C124 122.0(11) . . ?
C123 C124 H124 120.7 . . ?
C125 C124 C123 118.6(11) . . ?
C125 C124 H124 120.7 . . ?
C124 C125 H125 119.4 . . ?
C124 C125 C126 121.1(10) . . ?
C126 C125 H125 119.4 . . ?
C125 C126 H126 121.2 . . ?
C127 C126 C125 117.6(11) . . ?
C127 C126 H126 121.2 . . ?
C126 C127 H127 118.1 . . ?
C128 C127 C126 123.9(11) . . ?
C128 C127 H127 118.1 . . ?
C123 C128 C129 120.8(10) . . ?
C127 C128 C123 116.7(9) . . ?
C127 C128 C129 122.5(10) . . ?
C128 C129 H12J 109.5 . . ?
C128 C129 H12K 109.5 . . ?
C128 C129 H12L 109.5 . . ?
H12J C129 H12K 109.5 . . ?
H12J C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
C159 C158 H158 119.2 . . ?
C163 C158 H158 119.2 . . ?
C163 C158 C159 121.7(13) . . ?
C158 C159 H159 120.0 . . ?
C158 C159 C160 120.1(12) . . ?
C160 C159 H159 120.0 . . ?
C159 C160 H160 120.0 . . ?
C161 C160 C159 120.1(15) . . ?
C161 C160 H160 120.0 . . ?
C160 C161 H161 119.7 . . ?
C160 C161 C162 120.5(14) . . ?
C162 C161 H161 119.7 . . ?
C161 C162 H162 120.3 . . ?
C161 C162 C163 119.4(12) . . ?
C163 C162 H162 120.3 . . ?
C158 C163 C162 118.2(12) . . ?
C158 C163 C164 122.4(12) . . ?
C162 C163 C164 119.2(11) . . ?
C163 C164 H16A 109.5 . . ?
C163 C164 H16B 109.5 . . ?
C163 C164 H16C 109.5 . . ?
H16A C164 H16B 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C131 C130 H130 119.4 . . ?
C131 C130 C135 121.2(12) . . ?
C135 C130 H130 119.4 . . ?
C130 C131 H131 119.1 . . ?
C130 C131 C132 121.8(13) . . ?
C132 C131 H131 119.1 . . ?
C131 C132 H132 120.7 . . ?
C131 C132 C133 118.5(12) . . ?
C133 C132 H132 120.7 . . ?
C132 C133 H133 120.3 . . ?
C134 C133 C132 119.3(11) . . ?
C134 C133 H133 120.3 . . ?
C133 C134 H134 120.4 . . ?
C135 C134 C133 119.1(10) . . ?
C135 C134 H134 120.4 . . ?
C130 C135 C134 119.9(10) . . ?
C130 C135 C136 122.1(12) . . ?
C134 C135 C136 118.0(11) . . ?
C135 C136 H13A 109.5 . . ?
C135 C136 H13B 109.5 . . ?
C135 C136 H13C 109.5 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C138 C137 H137 118.4 . . ?
C142 C137 H137 118.4 . . ?
C142 C137 C138 123.2(12) . . ?
C137 C138 H138 119.6 . . ?
C139 C138 C137 120.8(13) . . ?
C139 C138 H138 119.6 . . ?
C138 C139 H139 120.1 . . ?
C138 C139 C140 119.8(14) . . ?
C140 C139 H139 120.1 . . ?
C139 C140 H140 119.1 . . ?
C139 C140 C141 121.9(12) . . ?
C141 C140 H140 119.1 . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 119.9(11) . . ?
C142 C141 H141 120.0 . . ?
C137 C142 C141 114.4(11) . . ?
C137 C142 C143 121.7(14) . . ?
C143 C142 C141 123.9(14) . . ?
C142 C143 H14A 109.5 . . ?
C142 C143 H14B 109.5 . . ?
C142 C143 H14C 109.5 . . ?
H14A C143 H14B 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C173 C172 H172 118.9 . . ?
C177 C172 H172 118.9 . . ?
C177 C172 C173 122.2(9) . . ?
C172 C173 H173 120.2 . . ?
C172 C173 C174 119.7(9) . . ?
C174 C173 H173 120.2 . . ?
C173 C174 H174 120.5 . . ?
C175 C174 C173 118.9(9) . . ?
C175 C174 H174 120.5 . . ?
C174 C175 H175 119.7 . . ?
C174 C175 C176 120.6(9) . . ?
C176 C175 H175 119.7 . . ?
C175 C176 H176 119.7 . . ?
C175 C176 C177 120.5(9) . . ?
C177 C176 H176 119.7 . . ?
C172 C177 C176 118.1(9) . . ?
C172 C177 C178 122.1(9) . . ?
C176 C177 C178 119.8(8) . . ?
C177 C178 H17D 109.5 . . ?
C177 C178 H17E 109.5 . . ?
C177 C178 H17F 109.5 . . ?
H17D C178 H17E 109.5 . . ?
H17D C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 175.2(7) . . . . ?
C1 C2 C3 C8 -3.5(8) . . . . ?
C1 C2 C22 C17 -6.9(8) . . . . ?
C1 C2 C22 C21 177.7(7) . . . . ?
C1 C2 C23 C24 -67.6(9) . . . . ?
C1 C9 C10 C11 -174.4(7) . . . . ?
C1 C9 C10 C15 5.7(8) . . . . ?
C1 C9 C26 C27 65.2(8) . . . . ?
C1 C16 C17 C18 174.9(8) . . . . ?
C1 C16 C17 C22 -2.0(8) . . . . ?
C1 C16 C29 C30 58.0(9) . . . . ?
C2 C1 C9 C8 -4.9(8) . . . . ?
C2 C1 C9 C10 -119.4(6) . . . . ?
C2 C1 C9 C26 116.4(7) . . . . ?
C2 C1 C16 C15 117.0(6) . . . . ?
C2 C1 C16 C17 -2.3(8) . . . . ?
C2 C1 C16 C29 -125.5(7) . . . . ?
C2 C3 C4 C5 -176.4(7) . . . . ?
C2 C3 C8 C7 177.6(7) . . . . ?
C2 C3 C8 C9 0.3(9) . . . . ?
C2 C23 C24 C25 -172.7(7) . . . . ?
C3 C2 C22 C17 103.8(7) . . . . ?
C3 C2 C22 C21 -71.6(10) . . . . ?
C3 C2 C23 C24 175.6(7) . . . . ?
C3 C4 C5 C6 -0.8(12) . . . . ?
C3 C4 C5 C32 176.0(7) . . . . ?
C3 C8 C9 C1 2.9(8) . . . . ?
C3 C8 C9 C10 113.4(7) . . . . ?
C3 C8 C9 C26 -119.9(7) . . . . ?
C4 C3 C8 C7 -1.2(11) . . . . ?
C4 C3 C8 C9 -178.5(7) . . . . ?
C4 C5 C6 C7 -1.5(11) . . . . ?
C4 C5 C6 C37 175.0(7) . . . . ?
C5 C6 C7 C8 2.4(12) . . . . ?
C6 C7 C8 C3 -1.1(12) . . . . ?
C6 C7 C8 C9 175.8(7) . . . . ?
C7 C8 C9 C1 -174.1(7) . . . . ?
C7 C8 C9 C10 -63.6(10) . . . . ?
C7 C8 C9 C26 63.1(10) . . . . ?
C8 C3 C4 C5 2.2(12) . . . . ?
C8 C9 C10 C11 76.4(9) . . . . ?
C8 C9 C10 C15 -103.6(7) . . . . ?
C8 C9 C26 C27 -178.9(7) . . . . ?
C9 C1 C2 C3 5.2(8) . . . . ?
C9 C1 C2 C22 120.5(6) . . . . ?
C9 C1 C2 C23 -114.6(7) . . . . ?
C9 C1 C16 C15 1.1(7) . . . . ?
C9 C1 C16 C17 -118.2(6) . . . . ?
C9 C1 C16 C29 118.6(7) . . . . ?
C9 C10 C11 C12 -179.1(7) . . . . ?
C9 C10 C15 C14 179.6(7) . . . . ?
C9 C10 C15 C16 -5.2(8) . . . . ?
C9 C26 C27 C28 -178.1(7) . . . . ?
C10 C9 C26 C27 -54.1(9) . . . . ?
C10 C11 C12 C13 -1.5(11) . . . . ?
C10 C11 C12 C42 179.9(7) . . . . ?
C10 C15 C16 C1 2.4(8) . . . . ?
C10 C15 C16 C17 114.7(7) . . . . ?
C10 C15 C16 C29 -120.7(7) . . . . ?
C11 C10 C15 C14 -0.3(11) . . . . ?
C11 C10 C15 C16 174.8(6) . . . . ?
C11 C12 C13 C14 1.7(11) . . . . ?
C11 C12 C13 C47 -177.1(7) . . . . ?
C12 C13 C14 C15 -1.2(11) . . . . ?
C13 C14 C15 C10 0.5(11) . . . . ?
C13 C14 C15 C16 -173.8(7) . . . . ?
C14 C15 C16 C1 177.1(7) . . . . ?
C14 C15 C16 C17 -70.6(10) . . . . ?
C14 C15 C16 C29 54.0(10) . . . . ?
C15 C10 C11 C12 0.9(11) . . . . ?
C15 C16 C17 C18 61.9(10) . . . . ?
C15 C16 C17 C22 -114.9(7) . . . . ?
C15 C16 C29 C30 174.0(7) . . . . ?
C16 C1 C2 C3 -110.1(7) . . . . ?
C16 C1 C2 C22 5.3(8) . . . . ?
C16 C1 C2 C23 130.2(7) . . . . ?
C16 C1 C9 C8 110.6(6) . . . . ?
C16 C1 C9 C10 -3.9(7) . . . . ?
C16 C1 C9 C26 -128.1(6) . . . . ?
C16 C17 C18 C19 -178.7(7) . . . . ?
C16 C17 C22 C2 5.9(9) . . . . ?
C16 C17 C22 C21 -178.4(7) . . . . ?
C16 C29 C30 C31 174.0(7) . . . . ?
C17 C16 C29 C30 -60.6(9) . . . . ?
C17 C18 C19 C20 -2.0(11) . . . . ?
C17 C18 C19 C52 175.8(7) . . . . ?
C18 C17 C22 C2 -171.3(7) . . . . ?
C18 C17 C22 C21 4.5(11) . . . . ?
C18 C19 C20 C21 3.7(11) . . . . ?
C18 C19 C20 C57 -177.2(7) . . . . ?
C19 C20 C21 C22 -1.3(11) . . . . ?
C20 C21 C22 C2 172.4(7) . . . . ?
C20 C21 C22 C17 -2.8(11) . . . . ?
C22 C2 C3 C4 64.7(10) . . . . ?
C22 C2 C3 C8 -114.0(7) . . . . ?
C22 C2 C23 C24 52.0(9) . . . . ?
C22 C17 C18 C19 -2.0(12) . . . . ?
C23 C2 C3 C4 -60.9(10) . . . . ?
C23 C2 C3 C8 120.4(7) . . . . ?
C23 C2 C22 C17 -133.1(7) . . . . ?
C23 C2 C22 C21 51.5(10) . . . . ?
C26 C9 C10 C11 -49.6(10) . . . . ?
C26 C9 C10 C15 130.5(7) . . . . ?
C29 C16 C17 C18 -59.8(10) . . . . ?
C29 C16 C17 C22 123.3(7) . . . . ?
C32 C5 C6 C7 -178.3(7) . . . . ?
C32 C5 C6 C37 -1.9(11) . . . . ?
C37 C6 C7 C8 -173.9(7) . . . . ?
C42 C12 C13 C14 -179.9(7) . . . . ?
C42 C12 C13 C47 1.4(12) . . . . ?
C47 C13 C14 C15 177.6(7) . . . . ?
C52 C19 C20 C21 -174.2(7) . . . . ?
C52 C19 C20 C57 5.0(11) . . . . ?
C57 C20 C21 C22 179.5(7) . . . . ?
C62 C63 C64 C65 -176.2(7) . . . . ?
C62 C63 C64 C69 -0.1(8) . . . . ?
C62 C63 C83 C78 3.7(8) . . . . ?
C62 C63 C83 C82 -176.9(7) . . . . ?
C62 C63 C84 C85 -62.1(9) . . . . ?
C62 C70 C71 C72 172.3(7) . . . . ?
C62 C70 C71 C76 -5.9(8) . . . . ?
C62 C70 C87 C88 -62.2(8) . . . . ?
C62 C77 C78 C79 179.1(7) . . . . ?
C62 C77 C78 C83 2.4(8) . . . . ?
C62 C77 C90 C91 -63.4(9) . . . . ?
C63 C62 C70 C69 5.2(7) . . . . ?
C63 C62 C70 C71 -112.5(6) . . . . ?
C63 C62 C70 C87 128.7(6) . . . . ?
C63 C62 C77 C76 114.7(6) . . . . ?
C63 C62 C77 C78 0.0(7) . . . . ?
C63 C62 C77 C90 -122.6(7) . . . . ?
C63 C64 C65 C66 175.5(7) . . . . ?
C63 C64 C69 C68 -176.0(7) . . . . ?
C63 C64 C69 C70 3.7(9) . . . . ?
C63 C84 C85 C86 -179.3(8) . . . . ?
C64 C63 C83 C78 114.7(7) . . . . ?
C64 C63 C83 C82 -66.0(10) . . . . ?
C64 C63 C84 C85 -178.3(7) . . . . ?
C64 C65 C66 C67 0.6(12) . . . . ?
C64 C65 C66 C93 -173.9(8) . . . . ?
C64 C69 C70 C62 -5.5(8) . . . . ?
C64 C69 C70 C71 104.8(7) . . . . ?
C64 C69 C70 C87 -129.1(7) . . . . ?
C65 C64 C69 C68 0.3(12) . . . . ?
C65 C64 C69 C70 -180.0(7) . . . . ?
C65 C66 C67 C68 -1.1(11) . . . . ?
C65 C66 C67 C98 -178.7(7) . . . . ?
C66 C67 C68 C69 1.2(11) . . . . ?
C67 C68 C69 C64 -0.8(11) . . . . ?
C67 C68 C69 C70 179.5(7) . . . . ?
C68 C69 C70 C62 174.2(7) . . . . ?
C68 C69 C70 C71 -75.5(10) . . . . ?
C68 C69 C70 C87 50.6(10) . . . . ?
C69 C64 C65 C66 -0.2(12) . . . . ?
C69 C70 C71 C72 62.0(10) . . . . ?
C69 C70 C71 C76 -116.2(7) . . . . ?
C69 C70 C87 C88 55.3(9) . . . . ?
C70 C62 C63 C64 -3.3(7) . . . . ?
C70 C62 C63 C83 115.0(6) . . . . ?
C70 C62 C63 C84 -123.2(7) . . . . ?
C70 C62 C77 C76 -2.6(8) . . . . ?
C70 C62 C77 C78 -117.3(6) . . . . ?
C70 C62 C77 C90 120.2(7) . . . . ?
C70 C71 C72 C73 179.6(7) . . . . ?
C70 C71 C76 C75 -177.4(7) . . . . ?
C70 C71 C76 C77 4.6(9) . . . . ?
C70 C87 C88 C89 174.2(7) . . . . ?
C71 C70 C87 C88 -176.9(6) . . . . ?
C71 C72 C73 C74 -0.3(11) . . . . ?
C71 C72 C73 C103 175.7(7) . . . . ?
C71 C76 C77 C62 -1.1(8) . . . . ?
C71 C76 C77 C78 109.1(7) . . . . ?
C71 C76 C77 C90 -125.2(7) . . . . ?
C72 C71 C76 C75 4.3(11) . . . . ?
C72 C71 C76 C77 -173.7(7) . . . . ?
C72 C73 C74 C75 1.0(11) . . . . ?
C72 C73 C74 C108 -177.6(7) . . . . ?
C73 C74 C75 C76 1.0(11) . . . . ?
C74 C75 C76 C71 -3.6(11) . . . . ?
C74 C75 C76 C77 174.1(7) . . . . ?
C75 C76 C77 C62 -178.9(7) . . . . ?
C75 C76 C77 C78 -68.8(9) . . . . ?
C75 C76 C77 C90 56.9(10) . . . . ?
C76 C71 C72 C73 -2.3(11) . . . . ?
C76 C77 C78 C79 69.0(9) . . . . ?
C76 C77 C78 C83 -107.7(7) . . . . ?
C76 C77 C90 C91 54.4(9) . . . . ?
C77 C62 C63 C64 -120.3(6) . . . . ?
C77 C62 C63 C83 -2.1(7) . . . . ?
C77 C62 C63 C84 119.8(7) . . . . ?
C77 C62 C70 C69 122.6(6) . . . . ?
C77 C62 C70 C71 4.9(8) . . . . ?
C77 C62 C70 C87 -113.8(7) . . . . ?
C77 C78 C79 C80 -175.1(7) . . . . ?
C77 C78 C83 C63 -4.0(9) . . . . ?
C77 C78 C83 C82 176.6(7) . . . . ?
C77 C90 C91 C92 -178.5(7) . . . . ?
C78 C77 C90 C91 178.8(7) . . . . ?
C78 C79 C80 C81 -0.7(11) . . . . ?
C78 C79 C80 C113 178.9(7) . . . . ?
C79 C78 C83 C63 179.0(7) . . . . ?
C79 C78 C83 C82 -0.3(11) . . . . ?
C79 C80 C81 C82 -1.0(11) . . . . ?
C79 C80 C81 C118 178.8(7) . . . . ?
C80 C81 C82 C83 2.0(11) . . . . ?
C81 C82 C83 C63 179.4(7) . . . . ?
C81 C82 C83 C78 -1.3(11) . . . . ?
C83 C63 C64 C65 73.0(10) . . . . ?
C83 C63 C64 C69 -110.9(7) . . . . ?
C83 C63 C84 C85 54.9(9) . . . . ?
C83 C78 C79 C80 1.4(11) . . . . ?
C84 C63 C64 C65 -52.8(10) . . . . ?
C84 C63 C64 C69 123.2(7) . . . . ?
C84 C63 C83 C78 -120.3(7) . . . . ?
C84 C63 C83 C82 59.0(10) . . . . ?
C87 C70 C71 C72 -66.1(10) . . . . ?
C87 C70 C71 C76 115.6(7) . . . . ?
C90 C77 C78 C79 -56.8(10) . . . . ?
C90 C77 C78 C83 126.5(7) . . . . ?
C93 C66 C67 C68 173.3(7) . . . . ?
C93 C66 C67 C98 -4.3(12) . . . . ?
C98 C67 C68 C69 178.8(7) . . . . ?
C103 C73 C74 C75 -175.2(7) . . . . ?
C103 C73 C74 C108 6.2(11) . . . . ?
C108 C74 C75 C76 179.5(7) . . . . ?
C113 C80 C81 C82 179.4(7) . . . . ?
C113 C80 C81 C118 -0.8(11) . . . . ?
C118 C81 C82 C83 -177.8(7) . . . . ?
C165 C166 C167 C168 0(2) . . . . ?
C166 C165 C170 C169 -1.5(16) . . . . ?
C166 C165 C170 C171 -177.6(11) . . . . ?
C166 C167 C168 C169 -1(2) . . . . ?
C167 C168 C169 C170 1.0(19) . . . . ?
C168 C169 C170 C165 0.2(17) . . . . ?
C168 C169 C170 C171 176.4(11) . . . . ?
C170 C165 C166 C167 1.5(17) . . . . ?
C151 C152 C153 C154 -0.2(16) . . . . ?
C152 C151 C156 C155 1.6(14) . . . . ?
C152 C151 C156 C157 -179.6(10) . . . . ?
C152 C153 C154 C155 0.0(16) . . . . ?
C153 C154 C155 C156 1.1(15) . . . . ?
C154 C155 C156 C151 -1.9(15) . . . . ?
C154 C155 C156 C157 179.3(10) . . . . ?
C156 C151 C152 C153 -0.6(15) . . . . ?
C144 C145 C146 C147 2(2) . . . . ?
C145 C144 C149 C148 2.4(16) . . . . ?
C145 C144 C149 C150 178.7(11) . . . . ?
C145 C146 C147 C148 -2(2) . . . . ?
C146 C147 C148 C149 2.2(19) . . . . ?
C147 C148 C149 C144 -2.3(17) . . . . ?
C147 C148 C149 C150 -178.5(11) . . . . ?
C149 C144 C145 C146 -2(2) . . . . ?
C123 C124 C125 C126 -1.2(17) . . . . ?
C124 C123 C128 C127 0.7(16) . . . . ?
C124 C123 C128 C129 179.3(10) . . . . ?
C124 C125 C126 C127 2.4(16) . . . . ?
C125 C126 C127 C128 -2.1(16) . . . . ?
C126 C127 C128 C123 0.6(15) . . . . ?
C126 C127 C128 C129 -177.9(10) . . . . ?
C128 C123 C124 C125 -0.4(17) . . . . ?
C158 C159 C160 C161 -1.0(18) . . . . ?
C159 C158 C163 C162 1.2(16) . . . . ?
C159 C158 C163 C164 178.2(10) . . . . ?
C159 C160 C161 C162 -0.1(18) . . . . ?
C160 C161 C162 C163 1.7(16) . . . . ?
C161 C162 C163 C158 -2.2(15) . . . . ?
C161 C162 C163 C164 -179.3(10) . . . . ?
C163 C158 C159 C160 0.4(17) . . . . ?
C130 C131 C132 C133 -2.4(18) . . . . ?
C131 C130 C135 C134 -1.4(16) . . . . ?
C131 C130 C135 C136 -179.4(11) . . . . ?
C131 C132 C133 C134 2.3(16) . . . . ?
C132 C133 C134 C135 -1.9(14) . . . . ?
C133 C134 C135 C130 1.4(14) . . . . ?
C133 C134 C135 C136 179.5(9) . . . . ?
C135 C130 C131 C132 1.9(18) . . . . ?
C137 C138 C139 C140 -0.8(16) . . . . ?
C138 C137 C142 C141 0.0(15) . . . . ?
C138 C137 C142 C143 179.6(11) . . . . ?
C138 C139 C140 C141 1.7(16) . . . . ?
C139 C140 C141 C142 -1.7(15) . . . . ?
C140 C141 C142 C137 0.8(14) . . . . ?
C140 C141 C142 C143 -178.8(10) . . . . ?
C142 C137 C138 C139 -0.1(17) . . . . ?
C172 C173 C174 C175 0.4(13) . . . . ?
C173 C172 C177 C176 -0.9(14) . . . . ?
C173 C172 C177 C178 -179.2(9) . . . . ?
C173 C174 C175 C176 -0.8(13) . . . . ?
C174 C175 C176 C177 0.4(13) . . . . ?
C175 C176 C177 C172 0.5(13) . . . . ?
C175 C176 C177 C178 178.7(8) . . . . ?
C177 C172 C173 C174 0.5(14) . . . . ?

_olex2_date_sample_data_collection 2022-05-03
_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 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.757
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2325784'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;


# was franke09b

_audit_creation_date             2024-01-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
maurice.franke@uni-bielefeld.de
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C127 H268 Al6 Si24, 2.5[C7H8], 0.5[C7H8], 0.5[C7H8], 0.5[C7H8]'
_chemical_formula_sum            'C155 H300 Al6 Si24'
_chemical_formula_weight         2999.97
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.1993(6)
_cell_length_b                   22.8491(2)
_cell_length_c                   46.9723(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.4807(16)
_cell_angle_gamma                90
_cell_volume                     39663.2(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46039
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1750
_cell_measurement_theta_min      2.7310
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             13152
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            171495
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         89.647
_diffrn_reflns_theta_min         2.273
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33297
_reflns_number_total             40322
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1769
_refine_ls_number_reflns         40322
_refine_ls_number_restraints     1514
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.065
_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)+(0.0986P)²+83.5503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1972
_refine_special_details          
;
A solvent mask was calculated and 1556 electrons were 
found in a volume of 7628Å³ in 6 voids per unit cell. 
This is consistent with the presence of 
2.5[C7H8], 0.5[C7H8], 0.5[C7H8], 0.5[C7H8] per Asymmetric Unit 
which account for 1600 electrons 
per unit cell.
Disorder of (Bis)2Al-groups over two sites: Si1, Si2, C35, C36, C38 C40 (91:9); Si3, C42 to C47 (61:39); C93 to C95 (78:22); Si17, Si18 , C98 to C102 (59:41); Si19, Si20, C106 to C111 (68:32); C123 to C124 (63:47).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si27-C135 \\sim Si27-C136 \\sim Si27-C134
 with sigma of 0.02
 Si2B-C40B \\sim Si2B-C38B \\sim Si2B-C39B \\sim Si2A-C39A \\sim Si2A-C38A
\\sim Si2A-C40A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C100 \\sim C47B \\sim C98B \\sim C99 \\sim C93A \\sim C94A \\sim C93B \\sim
C134 \\sim C95A \\sim Si7A \\sim C40B \\sim C94B \\sim C46B \\sim C130 \\sim
C95B \\sim C98 \\sim Si2A \\sim Si17 \\sim Si25 \\sim C40A \\sim Si3A \\sim
Si27 \\sim Si7 \\sim Si3B \\sim Si2B \\sim Si19 \\sim Si20 \\sim Si1B \\sim
Si26 \\sim Si1A \\sim C60A \\sim Si18 \\sim C59A \\sim Si28 \\sim C47A \\sim
C135 \\sim C35B \\sim C129 \\sim C128 \\sim C123 \\sim C36B \\sim C35A \\sim
C58B \\sim C36A \\sim C182 \\sim C37A \\sim C43A \\sim C37B \\sim C39A \\sim
C38B \\sim C42A \\sim C44A \\sim C38A \\sim C44B \\sim C102 \\sim C42B \\sim
C103 \\sim C109 \\sim C104 \\sim C101 \\sim C58A \\sim C46A \\sim C106 \\sim
C108 \\sim C122 \\sim C131 \\sim C132 \\sim C107 \\sim C133 \\sim C124 \\sim
C110 \\sim C136 \\sim C111 \\sim C139 \\sim C45A \\sim C183 \\sim C43B \\sim
C138 \\sim C59B \\sim C137 \\sim C184 \\sim C60B \\sim C45B \\sim C39B \\sim
C135: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C100) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C182) \\sim Ueq,
Uanis(C98B) \\sim Ueq, Uanis(C58B) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C58A)
\\sim Ueq, Uanis(C93A) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C94A) \\sim Ueq,
Uanis(C43B) \\sim Ueq, Uanis(C93B) \\sim Ueq, Uanis(C44B) \\sim Ueq,
Uanis(C95A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C94B) \\sim Ueq,
Uanis(C131) \\sim Ueq, Uanis(C95B) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(Si2A) \\sim Ueq, Uanis(C39B) \\sim Ueq,
Uanis(Si17) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(Si25) \\sim Ueq,
Uanis(C42B) \\sim Ueq, Uanis(Si3A) \\sim Ueq, Uanis(C59A) \\sim Ueq,
Uanis(Si27) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(Si7) \\sim Ueq, Uanis(C122)
\\sim Ueq, Uanis(Si3B) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(Si2B) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(Si19) \\sim Ueq, Uanis(C137) \\sim Ueq,
Uanis(Si20) \\sim Ueq, Uanis(Si7A) \\sim Ueq, Uanis(Si1B) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(Si26) \\sim Ueq, Uanis(C45B) \\sim Ueq,
Uanis(Si1A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(Si18) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(Si28) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C35B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C36B) \\sim Ueq,
Uanis(C47B) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C46B) \\sim Ueq, Uanis(C37B) \\sim Ueq, Uanis(C134) \\sim Ueq,
Uanis(C38B) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C184) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C60B) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C135) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39B) = Uanis(C39A)
Uanis(C58A) = Uanis(C58B)
Uanis(C59A) = Uanis(C59B)
Uanis(C60A) = Uanis(C60B)
Uanis(C135) = Uanis(C108)
4. Rigid body (RIGU) restrains
 C100, C129, C182, C98B, C58B, C99, C58A, C93A, C124, C94A, C43B, C93B, C44B,
 C95A, C47A, C94B, C131, C95B, C138, C98, C111, Si2A, C39B, Si17, C42A, Si25,
 C42B, Si3A, C59A, Si27, C135, Si7, C122, Si3B, C123, Si2B, C139, Si19, C137,
 Si20, Si7A, Si1B, C45A, Si26, C45B, Si1A, C43A, Si18, C39A, Si28, C44A, C35B,
 C40B, C36B, C47B, C35A, C60A, C36A, C46A, C37A, C46B, C37B, C134, C38B, C128,
 C38A, C130, C102, C132, C103, C133, C109, C136, C104, C183, C101, C59B, C106,
 C184, C108, C60B, C107, C110, C40A, C135
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Si3B)=Sof(H41A)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43B)=
 Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=
 Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46B)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(1)
 Sof(Si3A)=Sof(H41)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43A)=
 Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46A)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
 Sof(C93B)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C94B)=Sof(H94D)=Sof(H94E)=
 Sof(H94F)=Sof(C95B)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(2)
 Sof(C93A)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94A)=Sof(H94A)=Sof(H94B)=
 Sof(H94C)=Sof(C95A)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(2)
 Sof(Si25)=Sof(Si26)=Sof(C98B)=Sof(H98B)=Sof(C128)=Sof(H12V)=Sof(H12W)=
 Sof(H12X)=Sof(C129)=Sof(H12Y)=Sof(HB)=Sof(HC)=Sof(C130)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C131)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C132)=Sof(H13G)=
 Sof(H13H)=Sof(H13I)=Sof(C133)=Sof(H13J)=Sof(H13K)=Sof(H13L)=1-FVAR(3)
 Sof(Si17)=Sof(Si18)=Sof(C98)=Sof(H98)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C101)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C102)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C103)=Sof(H10J)=
 Sof(H10K)=Sof(H10L)=Sof(C104)=Sof(H10M)=Sof(H10N)=Sof(H10O)=FVAR(3)
 Sof(Si27)=Sof(Si28)=Sof(H10P)=Sof(C134)=Sof(H13M)=Sof(H13N)=Sof(H13O)=
 Sof(C135)=Sof(H13P)=Sof(H13Q)=Sof(H13R)=Sof(C136)=Sof(H13S)=Sof(H13T)=
 Sof(H13U)=Sof(C137)=Sof(H13V)=Sof(H13W)=Sof(H13X)=Sof(C138)=Sof(H13Y)=Sof(HD)=
 Sof(HE)=Sof(C139)=Sof(H13Z)=Sof(HF)=Sof(HG)=1-FVAR(4)
 Sof(Si19)=Sof(Si20)=Sof(H105)=Sof(C106)=Sof(H10Q)=Sof(H10R)=Sof(H10S)=
 Sof(C107)=Sof(H10T)=Sof(H10U)=Sof(H10V)=Sof(C108)=Sof(H10W)=Sof(H10X)=
 Sof(H10Y)=Sof(C109)=Sof(H10Z)=Sof(H)=Sof(HA)=Sof(C110)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(4)
 Sof(C182)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C183)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C184)=Sof(H18G)=Sof(H18H)=Sof(H18I)=1-FVAR(5)
 Sof(C122)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C123)=Sof(H12G)=Sof(H12H)=
 Sof(H12I)=Sof(C124)=Sof(H12J)=Sof(H12K)=Sof(H12L)=FVAR(5)
 Sof(Si1B)=Sof(Si2B)=Sof(H34A)=Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=
 Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37B)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(6)
 Sof(Si1A)=Sof(Si2A)=Sof(H34)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(6)
 Sof(Si7A)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C58B)=Sof(H58D)=
 Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(7)
 Sof(Si7)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C60A)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C34(H34), C34(H34A), C41(H41), C41(H41A), C50(H50), C57(H57),
 C66(H66), C73(H73), C82(H82), C89(H89), C98(H98), C98B(H98B), C105(H105),
 C105(H10P), C114(H114), C121(H121)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B)
6.c Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C35A(H35A,H35B,
 H35C), C35B(H35D,H35E,H35F), C36A(H36A,H36B,H36C), C36B(H36D,H36E,H36F),
 C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F), C38A(H38A,H38B,H38C), C38B(H38D,
 H38E,H38F), C39A(H39A,H39B,H39C), C39B(H39D,H39E,H39F), C40A(H40A,H40B,H40C),
 C40B(H40D,H40E,H40F), C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F), C43A(H43A,
 H43B,H43C), C43B(H43D,H43E,H43F), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F),
 C45A(H45A,H45B,H45C), C45B(H45D,H45E,H45F), C46A(H46A,H46B,H46C), C46B(H46D,
 H46E,H46F), C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C58A(H58A,H58B,H58C), C60A(H60A,H60B,H60C),
 C59A(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C79(H79A,H79B,H79C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,
 H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93A(H93A,H93B,
 H93C), C93B(H93D,H93E,H93F), C94A(H94A,H94B,H94C), C94B(H94D,H94E,H94F),
 C95A(H95A,H95B,H95C), C95B(H95D,H95E,H95F), C99(H99A,H99B,H99C), C100(H10A,
 H10B,H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C103(H10J,H10K,H10L),
 C104(H10M,H10N,H10O), C106(H10Q,H10R,H10S), C107(H10T,H10U,H10V), C108(H10W,
 H10X,H10Y), C109(H10Z,H,HA), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F),
 C115(H11G,H11H,H11I), C116(H11J,H11K,H11L), C117(H11M,H11N,H11O), C118(H11P,
 H11Q,H11R), C119(H11S,H11T,H11U), C120(H12A,H12B,H12C), C122(H12D,H12E,H12F),
 C123(H12G,H12H,H12I), C124(H12J,H12K,H12L), C125(H12M,H12N,H12O), C126(H12P,
 H12Q,H12R), C127(H12S,H12T,H12U), C128(H12V,H12W,H12X), C129(H12Y,HB,HC),
 C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I), C133(H13J,
 H13K,H13L), C134(H13M,H13N,H13O), C135(H13P,H13Q,H13R), C136(H13S,H13T,H13U),
 C137(H13V,H13W,H13X), C138(H13Y,HD,HE), C139(H13Z,HF,HG), C182(H18A,H18B,H18C),
  C183(H18D,H18E,H18F), C184(H18G,H18H,H18I), C60B(H60D,H60E,H60F), C58B(H58D,
 H58E,H58F), C59B(H59D,H59E,H59F)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C18(H18), C21(H21), C32(H32), C33(H33),
 C48(H48), C49(H49), C64(H64), C65(H65), C80(H80), C81(H81), C96(H96), C97(H97),
  C112(H112), C113(H113)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si1A Si 0.29069(3) 0.08097(4) 0.63062(2) 0.0408(2) Uani 0.905(2) 1 d . U P A 1
Si1B Si 0.2668(3) 0.1114(4) 0.5980(2) 0.045(2) Uani 0.095(2) 1 d . U P A 2
Si2A Si 0.31626(4) 0.13605(5) 0.58487(3) 0.0575(3) Uani 0.905(2) 1 d D U P A 1
Si2B Si 0.3457(4) 0.1261(5) 0.5997(3) 0.061(2) Uani 0.095(2) 1 d D U P A 2
Si3A Si 0.41195(11) 0.24150(18) 0.69159(8) 0.1110(13) Uani 0.611(5) 1 d . U P B
1
Si3B Si 0.41681(13) 0.2352(2) 0.70502(13) 0.0757(12) Uani 0.389(5) 1 d . U P B
2
Si4 Si 0.34323(5) 0.23803(6) 0.71304(3) 0.0843(4) Uani 1 1 d . . . . .
Si5 Si 0.42459(2) 0.37382(3) 0.55906(2) 0.03378(16) Uani 1 1 d . . . . .
Si6 Si 0.45189(3) 0.50690(3) 0.57087(2) 0.03953(18) Uani 1 1 d . . . . .
Si7 Si 0.51426(9) 0.40260(15) 0.67658(8) 0.0374(6) Uani 0.738(14) 1 d . U P C 1
Si8 Si 0.46315(3) 0.50760(4) 0.67896(2) 0.0447(2) Uani 1 1 d . . . . .
Si9 Si 0.39535(2) 0.76252(4) 0.58943(2) 0.04285(19) Uani 1 1 d . . . . .
Si10 Si 0.36491(2) 0.88478(3) 0.59947(2) 0.04110(18) Uani 1 1 d . . . . .
Si11 Si 0.34239(3) 0.82418(4) 0.68632(2) 0.0454(2) Uani 1 1 d . . . . .
Si12 Si 0.42714(3) 0.77575(4) 0.70254(2) 0.0495(2) Uani 1 1 d . . . . .
Si13 Si 0.15612(2) 0.89121(3) 0.55895(2) 0.03170(15) Uani 1 1 d . . . . .
Si14 Si 0.08440(2) 0.86591(4) 0.57052(2) 0.04074(18) Uani 1 1 d . . . . .
Si15 Si 0.20520(3) 0.92404(4) 0.67308(2) 0.0460(2) Uani 1 1 d . . . . .
Si16 Si 0.18630(3) 0.79421(4) 0.68459(2) 0.0554(2) Uani 1 1 d . . . . .
Si17 Si 0.02583(7) 0.65664(8) 0.62439(5) 0.0724(6) Uani 0.588(2) 1 d . U P D 1
Si18 Si -0.02421(5) 0.55474(9) 0.58064(4) 0.0481(4) Uani 0.588(2) 1 d . U P D 1
Si19 Si 0.12433(5) 0.50077(8) 0.70488(4) 0.0620(5) Uani 0.675(3) 1 d . U P E 1
Si20 Si 0.04624(5) 0.42615(6) 0.67338(3) 0.0456(4) Uani 0.675(3) 1 d . U P E 1
Si21 Si 0.03066(2) 0.22956(3) 0.55598(2) 0.03606(17) Uani 1 1 d . . . . .
Si22 Si 0.09283(2) 0.12864(3) 0.56928(2) 0.04125(18) Uani 1 1 d . . . . .
Si23 Si 0.17329(3) 0.21327(4) 0.68315(2) 0.0532(2) Uani 1 1 d . . . . .
Si24 Si 0.08751(3) 0.18053(4) 0.66931(2) 0.0461(2) Uani 1 1 d . . . . .
Si25 Si 0.04522(9) 0.65760(15) 0.60658(8) 0.0621(9) Uani 0.412(2) 1 d . U P D 2
Si26 Si -0.02113(9) 0.58462(18) 0.61095(10) 0.0916(11) Uani 0.412(2) 1 d . U P
D 2
Si27 Si 0.10978(18) 0.5496(3) 0.71164(10) 0.1103(17) Uani 0.325(3) 1 d D U P E
2
Si28 Si 0.07319(14) 0.42741(12) 0.68467(8) 0.0567(10) Uani 0.325(3) 1 d . U P E
2
Al1 Al 0.33075(3) 0.20264(4) 0.64538(2) 0.0439(2) Uani 1 1 d . . . . .
Al2 Al 0.43398(2) 0.43676(3) 0.61791(2) 0.02886(16) Uani 1 1 d . . . . .
Al3 Al 0.35888(2) 0.77197(3) 0.63390(2) 0.03307(17) Uani 1 1 d . . . . .
Al4 Al 0.17193(2) 0.82712(3) 0.61870(2) 0.02810(15) Uani 1 1 d . . . . .
Al5 Al 0.05918(3) 0.53075(4) 0.63830(2) 0.0414(2) Uani 1 1 d . . . . .
Al6 Al 0.10613(2) 0.23220(3) 0.61712(2) 0.03012(16) Uani 1 1 d . . . . .
C1 C 0.18969(7) 0.49849(10) 0.53972(6) 0.0294(5) Uani 1 1 d . . . . .
H1 H 0.179924 0.499079 0.517150 0.035 Uiso 1 1 calc R U . . .
C2 C 0.19249(7) 0.43460(10) 0.55196(6) 0.0314(5) Uani 1 1 d . . . . .
C3 C 0.23553(7) 0.42538(10) 0.57208(6) 0.0315(5) Uani 1 1 d . . . . .
C4 C 0.25415(8) 0.37702(11) 0.58965(7) 0.0359(6) Uani 1 1 d . . . . .
H4 H 0.240223 0.343823 0.591092 0.043 Uiso 1 1 calc R U . . .
C5 C 0.29440(8) 0.37482(11) 0.60611(7) 0.0365(6) Uani 1 1 d . . . . .
C6 C 0.31620(8) 0.42272(11) 0.60405(6) 0.0336(6) Uani 1 1 d . . . . .
C7 C 0.29684(7) 0.47194(11) 0.58716(6) 0.0327(6) Uani 1 1 d . . . . .
H7 H 0.310424 0.505671 0.585891 0.039 Uiso 1 1 calc R U . . .
C8 C 0.25696(7) 0.47369(10) 0.57154(6) 0.0308(5) Uani 1 1 d . . . . .
C9 C 0.23179(7) 0.52309(10) 0.55234(6) 0.0290(5) Uani 1 1 d . . . . .
C10 C 0.23239(7) 0.57525(10) 0.57137(6) 0.0281(5) Uani 1 1 d . . . . .
C11 C 0.26294(7) 0.61338(11) 0.58756(6) 0.0304(5) Uani 1 1 d . . . . .
H11 H 0.286372 0.604953 0.586846 0.037 Uiso 1 1 calc R U . . .
C12 C 0.25822(7) 0.66024(11) 0.60345(6) 0.0311(5) Uani 1 1 d . . . . .
C13 C 0.22202(7) 0.66932(10) 0.60268(6) 0.0301(5) Uani 1 1 d . . . . .
C14 C 0.19214(7) 0.62953(10) 0.58706(6) 0.0297(5) Uani 1 1 d . . . . .
H14 H 0.168639 0.637070 0.587846 0.036 Uiso 1 1 calc R U . . .
C15 C 0.19741(7) 0.58273(10) 0.57170(6) 0.0276(5) Uani 1 1 d . . . . .
C16 C 0.16772(7) 0.53690(10) 0.55282(6) 0.0284(5) Uani 1 1 d . . . . .
C17 C 0.15873(7) 0.49393(10) 0.57179(6) 0.0285(5) Uani 1 1 d . . . . .
C18 C 0.13991(8) 0.50470(11) 0.58871(6) 0.0340(6) Uani 1 1 d . . . . .
H18 H 0.131247 0.542951 0.590332 0.041 Uiso 1 1 calc R U . . .
C19 C 0.13292(8) 0.45926(12) 0.60414(7) 0.0355(6) Uani 1 1 d . . . . .
C20 C 0.14434(7) 0.40142(11) 0.60187(6) 0.0333(6) Uani 1 1 d . . . . .
C21 C 0.16385(8) 0.39171(11) 0.58519(7) 0.0342(6) Uani 1 1 d . . . . .
H21 H 0.172659 0.353676 0.583323 0.041 Uiso 1 1 calc R U . . .
C22 C 0.17120(7) 0.43777(10) 0.57052(6) 0.0296(5) Uani 1 1 d . . . . .
C23 C 0.17578(8) 0.38652(12) 0.52752(7) 0.0400(7) Uani 1 1 d . . . . .
H23A H 0.180638 0.348143 0.537879 0.048 Uiso 1 1 calc R U . . .
H23B H 0.189491 0.387272 0.513229 0.048 Uiso 1 1 calc R U . . .
C24 C 0.13256(10) 0.38814(16) 0.50731(9) 0.0540(9) Uani 1 1 d . . . . .
H24A H 0.118477 0.393553 0.521124 0.065 Uiso 1 1 calc R U . . .
H24B H 0.128059 0.422668 0.493822 0.065 Uiso 1 1 calc R U . . .
C25 C 0.11825(12) 0.33337(19) 0.48790(10) 0.0704(12) Uani 1 1 d . . . . .
H25A H 0.092395 0.338212 0.476703 0.106 Uiso 1 1 calc R U . . .
H25B H 0.131423 0.328107 0.473643 0.106 Uiso 1 1 calc R U . . .
H25C H 0.121819 0.298927 0.501007 0.106 Uiso 1 1 calc R U . . .
C26 C 0.24317(8) 0.54138(11) 0.52787(6) 0.0339(6) Uani 1 1 d . . . . .
H26A H 0.267097 0.560622 0.535999 0.041 Uiso 1 1 calc R U . . .
H26B H 0.225748 0.570423 0.515493 0.041 Uiso 1 1 calc R U . . .
C27 C 0.24569(10) 0.49150(14) 0.50855(8) 0.0488(8) Uani 1 1 d . . . . .
H27A H 0.258089 0.458154 0.521271 0.059 Uiso 1 1 calc R U . . .
H27B H 0.221150 0.478679 0.496015 0.059 Uiso 1 1 calc R U . . .
C28 C 0.26532(11) 0.50973(17) 0.48995(8) 0.0555(9) Uani 1 1 d . . . . .
H28A H 0.267256 0.477184 0.476984 0.083 Uiso 1 1 calc R U . . .
H28B H 0.252789 0.542574 0.477367 0.083 Uiso 1 1 calc R U . . .
H28C H 0.289605 0.522117 0.502539 0.083 Uiso 1 1 calc R U . . .
C29 C 0.13034(7) 0.56580(11) 0.52895(6) 0.0333(5) Uani 1 1 d . . . . .
H29A H 0.116223 0.534141 0.515872 0.040 Uiso 1 1 calc R U . . .
H29B H 0.115598 0.581340 0.540733 0.040 Uiso 1 1 calc R U . . .
C30 C 0.13554(9) 0.61264(14) 0.50958(7) 0.0439(7) Uani 1 1 d . . . . .
H30A H 0.146955 0.596114 0.495464 0.053 Uiso 1 1 calc R U . . .
H30B H 0.152311 0.642117 0.522276 0.053 Uiso 1 1 calc R U . . .
C31 C 0.09789(11) 0.64485(16) 0.49018(8) 0.0559(9) Uani 1 1 d . . . . .
H31A H 0.102965 0.675704 0.477666 0.084 Uiso 1 1 calc R U . . .
H31B H 0.081349 0.616095 0.477196 0.084 Uiso 1 1 calc R U . . .
H31C H 0.086708 0.662118 0.504020 0.084 Uiso 1 1 calc R U . . .
C32 C 0.31404(9) 0.32285(12) 0.62450(8) 0.0443(7) Uani 1 1 d . . . . .
H32 H 0.337481 0.329473 0.638674 0.053 Uiso 1 1 calc R U . . .
C33 C 0.30096(10) 0.26908(14) 0.62225(9) 0.0513(8) Uani 1 1 d . . . . .
H33 H 0.276896 0.261829 0.609372 0.062 Uiso 1 1 calc R U . . .
C34 C 0.32512(10) 0.12817(13) 0.62460(8) 0.0455(7) Uani 1 1 d . . . . .
H34 H 0.348725 0.107091 0.632959 0.055 Uiso 0.905(2) 1 calc R U P A 1
H34A H 0.334486 0.096073 0.639662 0.055 Uiso 0.095(2) 1 calc R U P A 2
C35A C 0.27318(18) 0.0159(2) 0.60497(13) 0.0667(16) Uani 0.905(2) 1 d . U P A 1
H35A H 0.254932 -0.004768 0.611218 0.100 Uiso 0.905(2) 1 calc R U P A 1
H35B H 0.262277 0.029410 0.584091 0.100 Uiso 0.905(2) 1 calc R U P A 1
H35C H 0.293270 -0.010735 0.606312 0.100 Uiso 0.905(2) 1 calc R U P A 1
C35B C 0.2599(14) 0.028(2) 0.5954(11) 0.047(7) Uani 0.095(2) 1 d . U P A 2
H35D H 0.274441 0.011092 0.584128 0.070 Uiso 0.095(2) 1 calc R U P A 2
H35E H 0.267486 0.011492 0.615820 0.070 Uiso 0.095(2) 1 calc R U P A 2
H35F H 0.234285 0.019410 0.585048 0.070 Uiso 0.095(2) 1 calc R U P A 2
C36A C 0.24771(18) 0.1252(3) 0.62486(13) 0.0575(13) Uani 0.905(2) 1 d . U P A 1
H36A H 0.229132 0.099886 0.628079 0.086 Uiso 0.905(2) 1 calc R U P A 1
H36B H 0.252914 0.157649 0.639299 0.086 Uiso 0.905(2) 1 calc R U P A 1
H36C H 0.238976 0.140696 0.604235 0.086 Uiso 0.905(2) 1 calc R U P A 1
C36B C 0.2432(18) 0.137(3) 0.6162(12) 0.047(7) Uani 0.095(2) 1 d . U P A 2
H36D H 0.251757 0.121375 0.636807 0.070 Uiso 0.095(2) 1 calc R U P A 2
H36E H 0.245252 0.179758 0.616886 0.070 Uiso 0.095(2) 1 calc R U P A 2
H36F H 0.217867 0.125850 0.606278 0.070 Uiso 0.095(2) 1 calc R U P A 2
C37A C 0.31484(13) 0.05110(18) 0.67004(9) 0.0586(10) Uani 0.905(2) 1 d . U P A
1
H37A H 0.298613 0.024599 0.675827 0.088 Uiso 0.905(2) 1 calc R U P A 1
H37B H 0.336555 0.029724 0.670154 0.088 Uiso 0.905(2) 1 calc R U P A 1
H37C H 0.321775 0.083610 0.684438 0.088 Uiso 0.905(2) 1 calc R U P A 1
C37B C 0.2476(15) 0.144(2) 0.5610(10) 0.064(7) Uani 0.095(2) 1 d . U P A 2
H37D H 0.260896 0.130642 0.547886 0.096 Uiso 0.095(2) 1 calc R U P A 2
H37E H 0.222131 0.133112 0.552235 0.096 Uiso 0.095(2) 1 calc R U P A 2
H37F H 0.249516 0.187020 0.562842 0.096 Uiso 0.095(2) 1 calc R U P A 2
C38A C 0.33032(16) 0.06762(19) 0.57114(12) 0.0706(13) Uani 0.905(2) 1 d D U P A
1
H38A H 0.325774 0.070648 0.549372 0.106 Uiso 0.905(2) 1 calc R U P A 1
H38B H 0.356190 0.061068 0.581636 0.106 Uiso 0.905(2) 1 calc R U P A 1
H38C H 0.316467 0.034778 0.575113 0.106 Uiso 0.905(2) 1 calc R U P A 1
C38B C 0.3914(8) 0.104(2) 0.6273(10) 0.081(9) Uani 0.095(2) 1 d D U P A 2
H38D H 0.408842 0.099977 0.616507 0.121 Uiso 0.095(2) 1 calc R U P A 2
H38E H 0.399910 0.133912 0.642985 0.121 Uiso 0.095(2) 1 calc R U P A 2
H38F H 0.389176 0.066414 0.636623 0.121 Uiso 0.095(2) 1 calc R U P A 2
C39A C 0.34479(15) 0.19632(19) 0.57955(13) 0.0709(13) Uani 0.905(2) 1 d D U P A
1
H39A H 0.340539 0.201728 0.557944 0.106 Uiso 0.905(2) 1 calc R U P A 1
H39B H 0.338684 0.232453 0.588009 0.106 Uiso 0.905(2) 1 calc R U P A 1
H39C H 0.370326 0.186815 0.589876 0.106 Uiso 0.905(2) 1 calc R U P A 1
C39B C 0.3604(15) 0.2046(10) 0.5970(13) 0.0709(13) Uani 0.095(2) 1 d D U P A 2
H39D H 0.373079 0.206877 0.582310 0.106 Uiso 0.095(2) 1 calc R U P A 2
H39E H 0.339019 0.229986 0.590618 0.106 Uiso 0.095(2) 1 calc R U P A 2
H39F H 0.376580 0.217293 0.616863 0.106 Uiso 0.095(2) 1 calc R U P A 2
C40A C 0.26575(17) 0.1507(3) 0.55940(12) 0.0768(15) Uani 0.905(2) 1 d D U P A 1
H40A H 0.264381 0.154133 0.538249 0.115 Uiso 0.905(2) 1 calc R U P A 1
H40B H 0.250504 0.118048 0.561469 0.115 Uiso 0.905(2) 1 calc R U P A 1
H40C H 0.257235 0.187051 0.565802 0.115 Uiso 0.905(2) 1 calc R U P A 1
C40B C 0.3544(14) 0.0601(13) 0.5805(11) 0.074(7) Uani 0.095(2) 1 d D U P A 2
H40D H 0.367220 0.071205 0.566563 0.111 Uiso 0.095(2) 1 calc R U P A 2
H40E H 0.369298 0.032595 0.595520 0.111 Uiso 0.095(2) 1 calc R U P A 2
H40F H 0.331378 0.041461 0.569087 0.111 Uiso 0.095(2) 1 calc R U P A 2
C41 C 0.36599(13) 0.20912(17) 0.68904(10) 0.0658(10) Uani 1 1 d . . . . .
H41 H 0.371445 0.167633 0.695805 0.079 Uiso 0.611(5) 1 calc R U P B 1
H41A H 0.368483 0.167067 0.695295 0.079 Uiso 0.389(5) 1 calc R U P B 2
C42A C 0.4515(3) 0.2023(6) 0.7268(3) 0.138(4) Uani 0.611(5) 1 d . U P B 1
H42A H 0.447609 0.211805 0.745839 0.207 Uiso 0.611(5) 1 calc R U P B 1
H42B H 0.450347 0.159771 0.723897 0.207 Uiso 0.611(5) 1 calc R U P B 1
H42C H 0.475274 0.216616 0.727432 0.207 Uiso 0.611(5) 1 calc R U P B 1
C42B C 0.4458(5) 0.1838(8) 0.6929(4) 0.113(4) Uani 0.389(5) 1 d . U P B 2
H42D H 0.438457 0.143512 0.695086 0.169 Uiso 0.389(5) 1 calc R U P B 2
H42E H 0.443191 0.191316 0.671784 0.169 Uiso 0.389(5) 1 calc R U P B 2
H42F H 0.471115 0.189417 0.705579 0.169 Uiso 0.389(5) 1 calc R U P B 2
C43A C 0.4169(3) 0.2275(6) 0.6600(3) 0.131(4) Uani 0.611(5) 1 d . U P B 1
H43A H 0.417604 0.185012 0.657428 0.197 Uiso 0.611(5) 1 calc R U P B 1
H43B H 0.396554 0.244028 0.643674 0.197 Uiso 0.611(5) 1 calc R U P B 1
H43C H 0.439568 0.244818 0.659565 0.197 Uiso 0.611(5) 1 calc R U P B 1
C43B C 0.4275(6) 0.3087(10) 0.7022(5) 0.106(5) Uani 0.389(5) 1 d . U P B 2
H43D H 0.411293 0.333573 0.708849 0.159 Uiso 0.389(5) 1 calc R U P B 2
H43E H 0.452630 0.315967 0.714897 0.159 Uiso 0.389(5) 1 calc R U P B 2
H43F H 0.424706 0.317866 0.681101 0.159 Uiso 0.389(5) 1 calc R U P B 2
C44A C 0.4106(4) 0.3231(6) 0.6963(3) 0.118(4) Uani 0.611(5) 1 d . U P B 1
H44A H 0.407583 0.332034 0.715696 0.178 Uiso 0.611(5) 1 calc R U P B 1
H44B H 0.433315 0.340235 0.695747 0.178 Uiso 0.611(5) 1 calc R U P B 1
H44C H 0.390301 0.339445 0.679856 0.178 Uiso 0.611(5) 1 calc R U P B 1
C44B C 0.4468(4) 0.2420(7) 0.7476(4) 0.096(4) Uani 0.389(5) 1 d . U P B 2
H44D H 0.447176 0.204374 0.757757 0.144 Uiso 0.389(5) 1 calc R U P B 2
H44E H 0.471506 0.252817 0.749066 0.144 Uiso 0.389(5) 1 calc R U P B 2
H44F H 0.436695 0.272138 0.757332 0.144 Uiso 0.389(5) 1 calc R U P B 2
C45A C 0.3163(4) 0.3078(5) 0.6980(2) 0.119(4) Uani 0.611(5) 1 d . U P B 1
H45A H 0.304580 0.321133 0.712257 0.179 Uiso 0.611(5) 1 calc R U P B 1
H45B H 0.332725 0.338281 0.695576 0.179 Uiso 0.611(5) 1 calc R U P B 1
H45C H 0.297867 0.299676 0.678390 0.179 Uiso 0.611(5) 1 calc R U P B 1
C45B C 0.3508(6) 0.3210(6) 0.7161(4) 0.121(6) Uani 0.389(5) 1 d . U P B 2
H45D H 0.338479 0.337582 0.729257 0.181 Uiso 0.389(5) 1 calc R U P B 2
H45E H 0.376826 0.329102 0.724646 0.181 Uiso 0.389(5) 1 calc R U P B 2
H45F H 0.341122 0.338585 0.695989 0.181 Uiso 0.389(5) 1 calc R U P B 2
C46A C 0.3085(3) 0.1849(5) 0.7136(2) 0.090(3) Uani 0.611(5) 1 d . U P B 1
H46A H 0.295371 0.199293 0.726609 0.135 Uiso 0.611(5) 1 calc R U P B 1
H46B H 0.291595 0.179398 0.693027 0.135 Uiso 0.611(5) 1 calc R U P B 1
H46C H 0.320043 0.147386 0.721373 0.135 Uiso 0.611(5) 1 calc R U P B 1
C46B C 0.2914(4) 0.2228(8) 0.6945(4) 0.103(4) Uani 0.389(5) 1 d . U P B 2
H46D H 0.278468 0.238444 0.707450 0.154 Uiso 0.389(5) 1 calc R U P B 2
H46E H 0.282447 0.241763 0.674670 0.154 Uiso 0.389(5) 1 calc R U P B 2
H46F H 0.287276 0.180487 0.692072 0.154 Uiso 0.389(5) 1 calc R U P B 2
C47A C 0.3841(3) 0.2435(5) 0.75318(18) 0.119(4) Uani 0.611(5) 1 d . U P B 1
H47A H 0.374742 0.259218 0.768547 0.178 Uiso 0.611(5) 1 calc R U P B 1
H47B H 0.394283 0.204514 0.759279 0.178 Uiso 0.611(5) 1 calc R U P B 1
H47C H 0.402998 0.269556 0.751088 0.178 Uiso 0.611(5) 1 calc R U P B 1
C47B C 0.3606(5) 0.1989(8) 0.7520(3) 0.113(5) Uani 0.389(5) 1 d . U P B 2
H47D H 0.348123 0.214718 0.765208 0.170 Uiso 0.389(5) 1 calc R U P B 2
H47E H 0.355799 0.156788 0.749173 0.170 Uiso 0.389(5) 1 calc R U P B 2
H47F H 0.386724 0.205311 0.761202 0.170 Uiso 0.389(5) 1 calc R U P B 2
C48 C 0.35894(8) 0.42088(11) 0.61767(6) 0.0344(6) Uani 1 1 d . . . . .
H48 H 0.370191 0.406782 0.637643 0.041 Uiso 1 1 calc R U . . .
C49 C 0.37803(8) 0.43738(13) 0.60288(7) 0.0397(6) Uani 1 1 d . . . . .
H49 H 0.366013 0.451482 0.583028 0.048 Uiso 1 1 calc R U . . .
C50 C 0.45082(7) 0.43368(11) 0.58698(6) 0.0309(5) Uani 1 1 d . . . . .
H50 H 0.476499 0.420112 0.595415 0.037 Uiso 1 1 calc R U . . .
C51 C 0.37997(10) 0.39966(15) 0.52522(7) 0.0508(8) Uani 1 1 d . . . . .
H51A H 0.363030 0.418370 0.533727 0.076 Uiso 1 1 calc R U . . .
H51B H 0.386863 0.427618 0.512271 0.076 Uiso 1 1 calc R U . . .
H51C H 0.368374 0.365544 0.513242 0.076 Uiso 1 1 calc R U . . .
C52 C 0.40934(10) 0.31432(13) 0.57689(8) 0.0474(7) Uani 1 1 d . . . . .
H52A H 0.391035 0.328653 0.585183 0.071 Uiso 1 1 calc R U . . .
H52B H 0.398785 0.283654 0.561954 0.071 Uiso 1 1 calc R U . . .
H52C H 0.429890 0.298256 0.593226 0.071 Uiso 1 1 calc R U . . .
C53 C 0.45719(11) 0.33907(14) 0.54568(8) 0.0552(9) Uani 1 1 d . . . . .
H53A H 0.467451 0.367950 0.535391 0.083 Uiso 1 1 calc R U . . .
H53B H 0.476556 0.322402 0.562796 0.083 Uiso 1 1 calc R U . . .
H53C H 0.445451 0.307800 0.531524 0.083 Uiso 1 1 calc R U . . .
C54 C 0.46593(12) 0.50299(15) 0.54022(8) 0.0575(9) Uani 1 1 d . . . . .
H54A H 0.466287 0.542362 0.532043 0.086 Uiso 1 1 calc R U . . .
H54B H 0.490315 0.486195 0.546275 0.086 Uiso 1 1 calc R U . . .
H54C H 0.449260 0.478181 0.524737 0.086 Uiso 1 1 calc R U . . .
C55 C 0.48862(14) 0.55413(17) 0.60144(9) 0.0737(13) Uani 1 1 d . . . . .
H55A H 0.481778 0.557716 0.619616 0.111 Uiso 1 1 calc R U . . .
H55B H 0.512250 0.534892 0.606586 0.111 Uiso 1 1 calc R U . . .
H55C H 0.490006 0.593159 0.593243 0.111 Uiso 1 1 calc R U . . .
C56 C 0.40397(12) 0.54483(15) 0.55567(9) 0.0614(10) Uani 1 1 d . . . . .
H56A H 0.394063 0.548634 0.572181 0.092 Uiso 1 1 calc R U . . .
H56B H 0.406429 0.583733 0.547791 0.092 Uiso 1 1 calc R U . . .
H56C H 0.387623 0.520955 0.539506 0.092 Uiso 1 1 calc R U . . .
C57 C 0.46605(8) 0.43602(12) 0.66174(6) 0.0367(6) Uani 1 1 d . . . . .
H57 H 0.452284 0.410004 0.671165 0.044 Uiso 1 1 calc R U . C 1
C58A C 0.5103(2) 0.3283(3) 0.6621(2) 0.072(2) Uani 0.738(14) 1 d . U P C 1
H58A H 0.491379 0.307560 0.667352 0.109 Uiso 0.738(14) 1 calc R U P C 1
H58B H 0.504025 0.329325 0.640055 0.109 Uiso 0.738(14) 1 calc R U P C 1
H58C H 0.533445 0.307910 0.670969 0.109 Uiso 0.738(14) 1 calc R U P C 1
C60A C 0.54890(17) 0.4442(4) 0.66775(14) 0.0473(13) Uani 0.738(14) 1 d . U P C
1
H60A H 0.550048 0.483870 0.675984 0.071 Uiso 0.738(14) 1 calc R U P C 1
H60B H 0.572384 0.424941 0.676701 0.071 Uiso 0.738(14) 1 calc R U P C 1
H60C H 0.542965 0.446357 0.645786 0.071 Uiso 0.738(14) 1 calc R U P C 1
C59A C 0.5378(2) 0.3971(4) 0.72011(18) 0.0601(16) Uani 0.738(14) 1 d . U P C 1
H59A H 0.522317 0.375156 0.728934 0.090 Uiso 0.738(14) 1 calc R U P C 1
H59B H 0.561049 0.376876 0.724498 0.090 Uiso 0.738(14) 1 calc R U P C 1
H59C H 0.541940 0.436527 0.728812 0.090 Uiso 0.738(14) 1 calc R U P C 1
C61 C 0.50821(13) 0.55237(19) 0.69352(11) 0.0728(12) Uani 1 1 d . . . . .
H61A H 0.516513 0.561546 0.676524 0.109 Uiso 1 1 calc R U . . .
H61B H 0.503997 0.588811 0.702838 0.109 Uiso 1 1 calc R U . . .
H61C H 0.526695 0.529180 0.708490 0.109 Uiso 1 1 calc R U . . .
C62 C 0.42326(13) 0.55507(16) 0.65041(9) 0.0656(11) Uani 1 1 d . . . . .
H62A H 0.429173 0.563584 0.632145 0.098 Uiso 1 1 calc R U . . .
H62B H 0.400560 0.532954 0.644967 0.098 Uiso 1 1 calc R U . . .
H62C H 0.420537 0.591852 0.660164 0.098 Uiso 1 1 calc R U . . .
C63 C 0.45132(12) 0.49419(19) 0.71024(8) 0.0634(10) Uani 1 1 d . . . . .
H63A H 0.449500 0.531325 0.720073 0.095 Uiso 1 1 calc R U . . .
H63B H 0.427916 0.474064 0.704239 0.095 Uiso 1 1 calc R U . . .
H63C H 0.469774 0.469500 0.724336 0.095 Uiso 1 1 calc R U . . .
C64 C 0.29112(7) 0.70050(11) 0.62005(6) 0.0334(5) Uani 1 1 d . . . . .
H64 H 0.293564 0.710845 0.640223 0.040 Uiso 1 1 calc R U . . .
C65 C 0.31509(9) 0.72123(13) 0.60999(7) 0.0410(6) Uani 1 1 d . . . . .
H65 H 0.312569 0.712521 0.589614 0.049 Uiso 1 1 calc R U . . .
C66 C 0.38621(8) 0.81185(12) 0.61527(7) 0.0360(6) Uani 1 1 d . . . . .
H66 H 0.409917 0.820789 0.631166 0.043 Uiso 1 1 calc R U . . .
C67 C 0.35401(10) 0.76126(17) 0.55008(8) 0.0543(8) Uani 1 1 d . . . . .
H67A H 0.359515 0.733889 0.536142 0.081 Uiso 1 1 calc R U . . .
H67B H 0.331893 0.748702 0.553685 0.081 Uiso 1 1 calc R U . . .
H67C H 0.350464 0.800573 0.541229 0.081 Uiso 1 1 calc R U . . .
C68 C 0.40280(15) 0.68531(17) 0.60304(10) 0.0767(13) Uani 1 1 d . . . . .
H68A H 0.407654 0.660864 0.587677 0.115 Uiso 1 1 calc R U . . .
H68B H 0.423517 0.683624 0.621797 0.115 Uiso 1 1 calc R U . . .
H68C H 0.381130 0.670900 0.606781 0.115 Uiso 1 1 calc R U . . .
C69 C 0.44093(10) 0.78566(19) 0.58876(9) 0.0594(9) Uani 1 1 d . . . . .
H69A H 0.448149 0.760419 0.574884 0.089 Uiso 1 1 calc R U . . .
H69B H 0.439788 0.826376 0.581941 0.089 Uiso 1 1 calc R U . . .
H69C H 0.458707 0.782297 0.609103 0.089 Uiso 1 1 calc R U . . .
C70 C 0.38496(13) 0.91838(16) 0.57589(9) 0.0639(10) Uani 1 1 d . . . . .
H70A H 0.380858 0.894578 0.557699 0.096 Uiso 1 1 calc R U . . .
H70B H 0.374322 0.957259 0.570185 0.096 Uiso 1 1 calc R U . . .
H70C H 0.411029 0.922269 0.586488 0.096 Uiso 1 1 calc R U . . .
C71 C 0.37621(11) 0.93711(14) 0.63161(8) 0.0531(8) Uani 1 1 d . . . . .
H71A H 0.366172 0.922821 0.646836 0.080 Uiso 1 1 calc R U . . .
H71B H 0.402553 0.940543 0.640616 0.080 Uiso 1 1 calc R U . . .
H71C H 0.365846 0.975532 0.624312 0.080 Uiso 1 1 calc R U . . .
C72 C 0.31129(10) 0.87840(16) 0.57601(8) 0.0542(8) Uani 1 1 d . . . . .
H72A H 0.298976 0.859561 0.588629 0.081 Uiso 1 1 calc R U . . .
H72B H 0.301218 0.917610 0.570272 0.081 Uiso 1 1 calc R U . . .
H72C H 0.307755 0.854928 0.557786 0.081 Uiso 1 1 calc R U . . .
C73 C 0.37400(8) 0.77587(14) 0.67680(7) 0.0406(6) Uani 1 1 d . . . . .
H73 H 0.366108 0.736707 0.681806 0.049 Uiso 1 1 calc R U . . .
C74 C 0.45020(11) 0.7179(2) 0.69036(11) 0.0739(12) Uani 1 1 d . . . . .
H74A H 0.446061 0.721943 0.668694 0.111 Uiso 1 1 calc R U . . .
H74B H 0.476208 0.720174 0.701527 0.111 Uiso 1 1 calc R U . . .
H74C H 0.440901 0.679952 0.694222 0.111 Uiso 1 1 calc R U . . .
C75 C 0.45072(11) 0.84717(19) 0.70270(10) 0.0654(10) Uani 1 1 d . . . . .
H75A H 0.446441 0.859839 0.681860 0.098 Uiso 1 1 calc R U . . .
H75B H 0.441274 0.876734 0.713235 0.098 Uiso 1 1 calc R U . . .
H75C H 0.476759 0.842291 0.713077 0.098 Uiso 1 1 calc R U . . .
C76 C 0.43808(12) 0.7603(2) 0.74209(9) 0.0671(10) Uani 1 1 d . . . . .
H76A H 0.426729 0.789624 0.751260 0.101 Uiso 1 1 calc R U . . .
H76B H 0.429084 0.721309 0.744636 0.101 Uiso 1 1 calc R U . . .
H76C H 0.464391 0.761531 0.751941 0.101 Uiso 1 1 calc R U . . .
C77 C 0.36709(12) 0.89109(18) 0.70783(9) 0.0660(10) Uani 1 1 d . . . . .
H77A H 0.376861 0.914137 0.694725 0.099 Uiso 1 1 calc R U . . .
H77B H 0.350146 0.915143 0.714100 0.099 Uiso 1 1 calc R U . . .
H77C H 0.386946 0.878332 0.725717 0.099 Uiso 1 1 calc R U . . .
C78 C 0.32407(13) 0.7807(2) 0.70897(10) 0.0777(13) Uani 1 1 d . . . . .
H78A H 0.306621 0.803837 0.715052 0.117 Uiso 1 1 calc R U . . .
H78B H 0.311856 0.746514 0.697370 0.117 Uiso 1 1 calc R U . . .
H78C H 0.343604 0.767557 0.726992 0.117 Uiso 1 1 calc R U . . .
C79 C 0.29900(9) 0.85118(14) 0.65166(7) 0.0453(7) Uani 1 1 d . . . . .
H79A H 0.307061 0.875749 0.638025 0.068 Uiso 1 1 calc R U . . .
H79B H 0.286001 0.817065 0.640611 0.068 Uiso 1 1 calc R U . . .
H79C H 0.282867 0.873843 0.659534 0.068 Uiso 1 1 calc R U . . .
C80 C 0.21425(8) 0.72208(10) 0.61636(6) 0.0322(5) Uani 1 1 d . . . . .
H80 H 0.232147 0.737184 0.633857 0.039 Uiso 1 1 calc R U . . .
C81 C 0.18091(9) 0.75193(11) 0.60456(6) 0.0381(6) Uani 1 1 d . . . . .
H81 H 0.161990 0.733810 0.588816 0.046 Uiso 1 1 calc R U . . .
C82 C 0.13750(7) 0.88049(11) 0.58702(6) 0.0312(5) Uani 1 1 d . . . . .
H82 H 0.139751 0.919377 0.597245 0.037 Uiso 1 1 calc R U . . .
C83 C 0.13453(9) 0.83834(15) 0.52652(7) 0.0465(7) Uani 1 1 d . . . . .
H83A H 0.145102 0.844408 0.510555 0.070 Uiso 1 1 calc R U . . .
H83B H 0.138989 0.797998 0.533913 0.070 Uiso 1 1 calc R U . . .
H83C H 0.108397 0.845443 0.518412 0.070 Uiso 1 1 calc R U . . .
C84 C 0.20975(8) 0.87986(13) 0.57760(7) 0.0394(6) Uani 1 1 d . . . . .
H84A H 0.221247 0.885651 0.562210 0.059 Uiso 1 1 calc R U . . .
H84B H 0.219468 0.908276 0.593928 0.059 Uiso 1 1 calc R U . . .
H84C H 0.214719 0.840097 0.585758 0.059 Uiso 1 1 calc R U . . .
C85 C 0.14720(10) 0.96722(15) 0.54367(8) 0.0534(8) Uani 1 1 d . . . . .
H85A H 0.157976 0.972456 0.527779 0.080 Uiso 1 1 calc R U . . .
H85B H 0.121031 0.973757 0.535260 0.080 Uiso 1 1 calc R U . . .
H85C H 0.157915 0.995346 0.559961 0.080 Uiso 1 1 calc R U . . .
C86 C 0.05488(9) 0.91379(16) 0.53699(8) 0.0516(8) Uani 1 1 d . . . . .
H86A H 0.061728 0.906055 0.519092 0.077 Uiso 1 1 calc R U . . .
H86B H 0.029285 0.904124 0.532610 0.077 Uiso 1 1 calc R U . . .
H86C H 0.058806 0.955263 0.542414 0.077 Uiso 1 1 calc R U . . .
C87 C 0.06801(11) 0.8863(3) 0.59900(9) 0.0785(14) Uani 1 1 d . . . . .
H87A H 0.074794 0.926996 0.604776 0.118 Uiso 1 1 calc R U . . .
H87B H 0.041590 0.882688 0.591820 0.118 Uiso 1 1 calc R U . . .
H87C H 0.078376 0.860802 0.616544 0.118 Uiso 1 1 calc R U . . .
C88 C 0.07237(10) 0.78823(16) 0.55831(9) 0.0584(9) Uani 1 1 d . . . . .
H88A H 0.082059 0.778252 0.542204 0.088 Uiso 1 1 calc R U . . .
H88B H 0.082770 0.761994 0.575537 0.088 Uiso 1 1 calc R U . . .
H88C H 0.045985 0.783879 0.550813 0.088 Uiso 1 1 calc R U . . .
C89 C 0.20043(9) 0.84511(13) 0.66198(6) 0.0388(6) Uani 1 1 d . . . . .
H89 H 0.225632 0.832586 0.664200 0.047 Uiso 1 1 calc R U . . .
C90 C 0.21500(11) 0.97233(14) 0.64720(9) 0.0545(9) Uani 1 1 d . . . . .
H90A H 0.238403 0.961882 0.645310 0.082 Uiso 1 1 calc R U . . .
H90B H 0.196033 0.969126 0.627422 0.082 Uiso 1 1 calc R U . . .
H90C H 0.215985 1.012622 0.654578 0.082 Uiso 1 1 calc R U . . .
C91 C 0.24852(18) 0.9368(2) 0.71081(10) 0.0984(18) Uani 1 1 d . . . . .
H91A H 0.246285 0.912090 0.727128 0.148 Uiso 1 1 calc R U . . .
H91B H 0.270710 0.926609 0.706693 0.148 Uiso 1 1 calc R U . . .
H91C H 0.249539 0.978037 0.716848 0.148 Uiso 1 1 calc R U . . .
C92 C 0.16049(14) 0.95257(18) 0.67260(13) 0.0830(15) Uani 1 1 d . . . . .
H92A H 0.151787 0.929219 0.686279 0.125 Uiso 1 1 calc R U . . .
H92B H 0.163061 0.993505 0.679210 0.125 Uiso 1 1 calc R U . . .
H92C H 0.143110 0.950010 0.652055 0.125 Uiso 1 1 calc R U . . .
C93A C 0.2071(2) 0.8186(3) 0.72556(12) 0.088(2) Uani 0.777(5) 1 d . U P F 1
H93A H 0.199832 0.791516 0.738665 0.133 Uiso 0.777(5) 1 calc R U P F 1
H93B H 0.233509 0.818845 0.731243 0.133 Uiso 0.777(5) 1 calc R U P F 1
H93C H 0.198566 0.858127 0.727832 0.133 Uiso 0.777(5) 1 calc R U P F 1
C93B C 0.2235(6) 0.7666(9) 0.7184(4) 0.076(5) Uani 0.223(5) 1 d . U P F 2
H93D H 0.213507 0.739050 0.729554 0.114 Uiso 0.223(5) 1 calc R U P F 2
H93E H 0.241760 0.746780 0.711873 0.114 Uiso 0.223(5) 1 calc R U P F 2
H93F H 0.234662 0.799635 0.731543 0.114 Uiso 0.223(5) 1 calc R U P F 2
C94A C 0.13440(17) 0.7918(3) 0.66828(13) 0.0771(17) Uani 0.777(5) 1 d . U P F 1
H94A H 0.125213 0.764217 0.679994 0.116 Uiso 0.777(5) 1 calc R U P F 1
H94B H 0.124617 0.830858 0.669355 0.116 Uiso 0.777(5) 1 calc R U P F 1
H94C H 0.126876 0.778956 0.647176 0.116 Uiso 0.777(5) 1 calc R U P F 1
C94B C 0.1440(5) 0.8196(9) 0.6919(4) 0.065(4) Uani 0.223(5) 1 d . U P F 2
H94D H 0.137072 0.790615 0.704332 0.097 Uiso 0.223(5) 1 calc R U P F 2
H94E H 0.148668 0.857280 0.702468 0.097 Uiso 0.223(5) 1 calc R U P F 2
H94F H 0.124270 0.824142 0.672603 0.097 Uiso 0.223(5) 1 calc R U P F 2
C95A C 0.2070(2) 0.7202(2) 0.68594(15) 0.0839(19) Uani 0.777(5) 1 d . U P F 1
H95A H 0.198242 0.694222 0.698632 0.126 Uiso 0.777(5) 1 calc R U P F 1
H95B H 0.200134 0.704075 0.665461 0.126 Uiso 0.777(5) 1 calc R U P F 1
H95C H 0.233373 0.723387 0.694425 0.126 Uiso 0.777(5) 1 calc R U P F 1
C95B C 0.1594(6) 0.7225(8) 0.6607(4) 0.069(4) Uani 0.223(5) 1 d . U P F 2
H95D H 0.152347 0.696303 0.674264 0.103 Uiso 0.223(5) 1 calc R U P F 2
H95E H 0.137677 0.735636 0.644462 0.103 Uiso 0.223(5) 1 calc R U P F 2
H95F H 0.175325 0.701595 0.651896 0.103 Uiso 0.223(5) 1 calc R U P F 2
C96 C 0.11204(8) 0.47225(12) 0.62157(7) 0.0395(6) Uani 1 1 d . . . . .
H96 H 0.117738 0.452870 0.640477 0.047 Uiso 1 1 calc R U . . .
C97 C 0.08362(9) 0.51084(15) 0.61408(8) 0.0501(8) Uani 1 1 d . . . . .
H97 H 0.076539 0.528103 0.594574 0.060 Uiso 1 1 calc R U . . .
C98 C 0.01195(17) 0.5786(3) 0.61930(13) 0.0456(11) Uani 0.588(2) 1 d . U P D 1
H98 H -0.001167 0.573109 0.634086 0.055 Uiso 0.588(2) 1 calc R U P D 1
C98B C 0.0309(3) 0.6042(5) 0.6278(2) 0.0600(17) Uani 0.412(2) 1 d . U P D 2
H98B H 0.033900 0.623416 0.647607 0.072 Uiso 0.412(2) 1 calc R U P D 2
C99 C 0.0521(3) 0.6746(3) 0.6663(2) 0.098(3) Uani 0.588(2) 1 d . U P D 1
H99A H 0.036229 0.668621 0.678373 0.147 Uiso 0.588(2) 1 calc R U P D 1
H99B H 0.073177 0.648770 0.673740 0.147 Uiso 0.588(2) 1 calc R U P D 1
H99C H 0.060150 0.715431 0.668058 0.147 Uiso 0.588(2) 1 calc R U P D 1
C100 C 0.0602(4) 0.6709(5) 0.6090(3) 0.098(3) Uani 0.588(2) 1 d . U P D 1
H10A H 0.067048 0.712321 0.611953 0.147 Uiso 0.588(2) 1 calc R U P D 1
H10B H 0.081292 0.646509 0.619126 0.147 Uiso 0.588(2) 1 calc R U P D 1
H10C H 0.051342 0.661992 0.587365 0.147 Uiso 0.588(2) 1 calc R U P D 1
C101 C -0.0170(3) 0.7069(4) 0.6055(2) 0.104(3) Uani 0.588(2) 1 d . U P D 1
H10D H -0.035752 0.698120 0.614477 0.157 Uiso 0.588(2) 1 calc R U P D 1
H10E H -0.010027 0.748160 0.609041 0.157 Uiso 0.588(2) 1 calc R U P D 1
H10F H -0.026522 0.699322 0.583764 0.157 Uiso 0.588(2) 1 calc R U P D 1
C102 C -0.0197(2) 0.4750(3) 0.57429(15) 0.0640(17) Uani 0.588(2) 1 d . U P D 1
H10G H -0.023109 0.452748 0.590947 0.096 Uiso 0.588(2) 1 calc R U P D 1
H10H H -0.037973 0.463284 0.555224 0.096 Uiso 0.588(2) 1 calc R U P D 1
H10I H 0.004520 0.467097 0.573348 0.096 Uiso 0.588(2) 1 calc R U P D 1
C103 C -0.0179(2) 0.5944(3) 0.55054(15) 0.0683(18) Uani 0.588(2) 1 d . U P D 1
H10J H -0.020315 0.636367 0.553755 0.102 Uiso 0.588(2) 1 calc R U P D 1
H10K H 0.006223 0.586335 0.549630 0.102 Uiso 0.588(2) 1 calc R U P D 1
H10L H -0.036270 0.582522 0.531506 0.102 Uiso 0.588(2) 1 calc R U P D 1
C104 C -0.0738(2) 0.5682(4) 0.57705(18) 0.074(2) Uani 0.588(2) 1 d . U P D 1
H10M H -0.079365 0.547300 0.593201 0.111 Uiso 0.588(2) 1 calc R U P D 1
H10N H -0.077807 0.610218 0.578717 0.111 Uiso 0.588(2) 1 calc R U P D 1
H10O H -0.089638 0.553945 0.557403 0.111 Uiso 0.588(2) 1 calc R U P D 1
C105 C 0.07402(13) 0.49806(16) 0.67792(8) 0.0636(11) Uani 1 1 d . . . . .
H105 H 0.061623 0.524150 0.688509 0.076 Uiso 0.675(3) 1 calc R U P E 1
H10P H 0.051661 0.508458 0.682570 0.076 Uiso 0.325(3) 1 calc R U P E 2
C106 C 0.1496(2) 0.5609(4) 0.69523(17) 0.086(2) Uani 0.675(3) 1 d . U P E 1
H10Q H 0.150884 0.554487 0.674987 0.129 Uiso 0.675(3) 1 calc R U P E 1
H10R H 0.137249 0.598075 0.695608 0.129 Uiso 0.675(3) 1 calc R U P E 1
H10S H 0.174131 0.562339 0.709946 0.129 Uiso 0.675(3) 1 calc R U P E 1
C107 C 0.1255(3) 0.5221(7) 0.7430(2) 0.104(3) Uani 0.675(3) 1 d . U P E 1
H10T H 0.112598 0.492764 0.750766 0.155 Uiso 0.675(3) 1 calc R U P E 1
H10U H 0.150673 0.524535 0.756404 0.155 Uiso 0.675(3) 1 calc R U P E 1
H10V H 0.113791 0.560270 0.742066 0.155 Uiso 0.675(3) 1 calc R U P E 1
C108 C 0.1515(2) 0.4309(4) 0.7077(2) 0.094(2) Uani 0.675(3) 1 d . U P E 1
H10W H 0.138498 0.398189 0.712835 0.141 Uiso 0.675(3) 1 calc R U P E 1
H10X H 0.154841 0.423194 0.688271 0.141 Uiso 0.675(3) 1 calc R U P E 1
H10Y H 0.175178 0.435412 0.723417 0.141 Uiso 0.675(3) 1 calc R U P E 1
C109 C 0.0575(2) 0.3906(3) 0.70966(15) 0.0763(18) Uani 0.675(3) 1 d . U P E 1
H10Z H 0.053043 0.417518 0.724258 0.114 Uiso 0.675(3) 1 calc R U P E 1
H H 0.042529 0.355527 0.707805 0.114 Uiso 0.675(3) 1 calc R U P E 1
HA H 0.083121 0.379384 0.716608 0.114 Uiso 0.675(3) 1 calc R U P E 1
C110 C 0.05472(19) 0.3766(2) 0.64891(14) 0.0591(13) Uani 0.675(3) 1 d . U P E 1
H11A H 0.048893 0.394365 0.628869 0.089 Uiso 0.675(3) 1 calc R U P E 1
H11B H 0.080334 0.365524 0.656381 0.089 Uiso 0.675(3) 1 calc R U P E 1
H11C H 0.039743 0.341666 0.647578 0.089 Uiso 0.675(3) 1 calc R U P E 1
C111 C -0.00826(16) 0.4409(3) 0.65547(15) 0.0687(16) Uani 0.675(3) 1 d . U P E
1
H11D H -0.015518 0.469028 0.668146 0.103 Uiso 0.675(3) 1 calc R U P E 1
H11E H -0.014065 0.456817 0.635022 0.103 Uiso 0.675(3) 1 calc R U P E 1
H11F H -0.021296 0.404041 0.654673 0.103 Uiso 0.675(3) 1 calc R U P E 1
C112 C 0.13438(8) 0.35121(11) 0.61524(6) 0.0342(6) Uani 1 1 d . . . . .
H112 H 0.133069 0.356792 0.634887 0.041 Uiso 1 1 calc R U . . .
C113 C 0.12652(9) 0.29668(14) 0.60377(7) 0.0471(8) Uani 1 1 d . . . . .
H113 H 0.132276 0.289741 0.585954 0.057 Uiso 1 1 calc R U . . .
C114 C 0.07009(8) 0.18199(11) 0.58437(6) 0.0320(5) Uani 1 1 d . . . . .
H114 H 0.057474 0.158242 0.595733 0.038 Uiso 1 1 calc R U . . .
C115 C 0.04162(13) 0.25651(15) 0.52550(8) 0.0605(10) Uani 1 1 d . . . . .
H11G H 0.046102 0.223754 0.513750 0.091 Uiso 1 1 calc R U . . .
H11H H 0.021518 0.280186 0.512664 0.091 Uiso 1 1 calc R U . . .
H11I H 0.063422 0.280771 0.532916 0.091 Uiso 1 1 calc R U . . .
C116 C 0.02344(9) 0.29640(13) 0.57469(8) 0.0443(7) Uani 1 1 d . . . . .
H11J H 0.017003 0.286032 0.592502 0.067 Uiso 1 1 calc R U . . .
H11K H 0.045678 0.319762 0.580922 0.067 Uiso 1 1 calc R U . . .
H11L H 0.003774 0.319176 0.560670 0.067 Uiso 1 1 calc R U . . .
C117 C -0.01617(10) 0.18900(16) 0.53844(8) 0.0532(8) Uani 1 1 d . . . . .
H11M H -0.023754 0.172796 0.554701 0.080 Uiso 1 1 calc R U . . .
H11N H -0.034430 0.216845 0.526609 0.080 Uiso 1 1 calc R U . . .
H11O H -0.013582 0.157226 0.525294 0.080 Uiso 1 1 calc R U . . .
C118 C 0.05691(11) 0.09206(14) 0.53383(7) 0.0546(9) Uani 1 1 d . . . . .
H11P H 0.068870 0.062660 0.525237 0.082 Uiso 1 1 calc R U . . .
H11Q H 0.038022 0.073238 0.540003 0.082 Uiso 1 1 calc R U . . .
H11R H 0.045989 0.122122 0.518640 0.082 Uiso 1 1 calc R U . . .
C119 C 0.11545(15) 0.06724(19) 0.59711(9) 0.0808(15) Uani 1 1 d . . . . .
H11S H 0.127314 0.039779 0.587386 0.121 Uiso 1 1 calc R U . . .
H11T H 0.133512 0.084157 0.615014 0.121 Uiso 1 1 calc R U . . .
H11U H 0.097078 0.046469 0.603143 0.121 Uiso 1 1 calc R U . . .
C120 C 0.13053(12) 0.1637(2) 0.56172(11) 0.0761(13) Uani 1 1 d . . . . .
H12A H 0.143181 0.134793 0.553445 0.114 Uiso 1 1 calc R U . . .
H12B H 0.121445 0.195368 0.547101 0.114 Uiso 1 1 calc R U . . .
H12C H 0.147309 0.179692 0.580540 0.114 Uiso 1 1 calc R U . . .
C121 C 0.12005(9) 0.22596(12) 0.65987(6) 0.0406(6) Uani 1 1 d . . . . .
H121 H 0.115241 0.265985 0.666260 0.049 Uiso 1 1 calc R U . . .
C122 C 0.1866(2) 0.1868(4) 0.72353(14) 0.074(2) Uani 0.632(5) 1 d . U P G 1
H12D H 0.179213 0.215791 0.735719 0.111 Uiso 0.632(5) 1 calc R U P G 1
H12E H 0.174523 0.149452 0.724129 0.111 Uiso 0.632(5) 1 calc R U P G 1
H12F H 0.212857 0.181389 0.731662 0.111 Uiso 0.632(5) 1 calc R U P G 1
C123 C 0.18777(16) 0.1589(3) 0.66574(15) 0.0627(16) Uani 0.632(5) 1 d . U P G 1
H12G H 0.172581 0.124212 0.664317 0.094 Uiso 0.632(5) 1 calc R U P G 1
H12H H 0.186215 0.171552 0.645409 0.094 Uiso 0.632(5) 1 calc R U P G 1
H12I H 0.212945 0.149305 0.677371 0.094 Uiso 0.632(5) 1 calc R U P G 1
C124 C 0.19828(18) 0.2840(3) 0.68844(18) 0.074(2) Uani 0.632(5) 1 d . U P G 1
H12J H 0.187380 0.311902 0.698740 0.112 Uiso 0.632(5) 1 calc R U P G 1
H12K H 0.223661 0.277562 0.700654 0.112 Uiso 0.632(5) 1 calc R U P G 1
H12L H 0.196931 0.299809 0.668692 0.112 Uiso 0.632(5) 1 calc R U P G 1
C125 C 0.03542(11) 0.19874(16) 0.64490(10) 0.0634(11) Uani 1 1 d . . . . .
H12M H 0.031389 0.191387 0.623471 0.095 Uiso 1 1 calc R U . . .
H12N H 0.019319 0.173732 0.651684 0.095 Uiso 1 1 calc R U . . .
H12O H 0.030322 0.239917 0.647724 0.095 Uiso 1 1 calc R U . . .
C126 C 0.0950(2) 0.1940(3) 0.70868(11) 0.126(3) Uani 1 1 d . . . . .
H12P H 0.078056 0.170475 0.715231 0.188 Uiso 1 1 calc R U . . .
H12Q H 0.119877 0.183250 0.720581 0.188 Uiso 1 1 calc R U . . .
H12R H 0.091126 0.235593 0.711682 0.188 Uiso 1 1 calc R U . . .
C127 C 0.09342(11) 0.10077(14) 0.66414(10) 0.0601(10) Uani 1 1 d . . . . .
H12S H 0.089429 0.092696 0.642781 0.090 Uiso 1 1 calc R U . . .
H12T H 0.118032 0.089025 0.676259 0.090 Uiso 1 1 calc R U . . .
H12U H 0.075919 0.078642 0.670660 0.090 Uiso 1 1 calc R U . . .
C128 C 0.0204(3) 0.6441(5) 0.5649(2) 0.069(2) Uani 0.412(2) 1 d . U P D 2
H12V H 0.028014 0.673151 0.552916 0.104 Uiso 0.412(2) 1 calc R U P D 2
H12W H 0.026142 0.604731 0.559527 0.104 Uiso 0.412(2) 1 calc R U P D 2
H12X H -0.005719 0.647330 0.560810 0.104 Uiso 0.412(2) 1 calc R U P D 2
C129 C 0.0987(3) 0.6554(4) 0.6202(2) 0.060(2) Uani 0.412(2) 1 d . U P D 2
H12Y H 0.107517 0.684393 0.608923 0.090 Uiso 0.412(2) 1 calc R U P D 2
HB H 0.108450 0.664377 0.641824 0.090 Uiso 0.412(2) 1 calc R U P D 2
HC H 0.106739 0.616280 0.616618 0.090 Uiso 0.412(2) 1 calc R U P D 2
C130 C 0.0331(3) 0.7341(4) 0.6138(3) 0.075(2) Uani 0.412(2) 1 d . U P D 2
H13A H 0.041575 0.761561 0.601626 0.112 Uiso 0.412(2) 1 calc R U P D 2
H13B H 0.006732 0.737408 0.608400 0.112 Uiso 0.412(2) 1 calc R U P D 2
H13C H 0.044527 0.743499 0.635283 0.112 Uiso 0.412(2) 1 calc R U P D 2
C131 C -0.0371(5) 0.5343(9) 0.5774(4) 0.110(4) Uani 0.412(2) 1 d . U P D 2
H13D H -0.032451 0.552405 0.560122 0.164 Uiso 0.412(2) 1 calc R U P D 2
H13E H -0.024091 0.497033 0.582247 0.164 Uiso 0.412(2) 1 calc R U P D 2
H13F H -0.063135 0.527272 0.572282 0.164 Uiso 0.412(2) 1 calc R U P D 2
C132 C -0.0520(4) 0.6532(7) 0.5986(4) 0.111(4) Uani 0.412(2) 1 d . U P D 2
H13G H -0.046807 0.672920 0.581941 0.167 Uiso 0.412(2) 1 calc R U P D 2
H13H H -0.077460 0.641116 0.591844 0.167 Uiso 0.412(2) 1 calc R U P D 2
H13I H -0.047354 0.680177 0.615673 0.167 Uiso 0.412(2) 1 calc R U P D 2
C133 C -0.0306(4) 0.5485(8) 0.6413(4) 0.121(5) Uani 0.412(2) 1 d . U P D 2
H13J H -0.022661 0.573318 0.659352 0.181 Uiso 0.412(2) 1 calc R U P D 2
H13K H -0.056659 0.541400 0.635598 0.181 Uiso 0.412(2) 1 calc R U P D 2
H13L H -0.017615 0.511161 0.645563 0.181 Uiso 0.412(2) 1 calc R U P D 2
C134 C 0.1276(5) 0.6186(7) 0.7022(3) 0.094(4) Uani 0.325(3) 1 d D U P E 2
H13M H 0.111039 0.633722 0.683035 0.141 Uiso 0.325(3) 1 calc R U P E 2
H13N H 0.129968 0.647343 0.718220 0.141 Uiso 0.325(3) 1 calc R U P E 2
H13O H 0.151436 0.611662 0.700232 0.141 Uiso 0.325(3) 1 calc R U P E 2
C135 C 0.0660(4) 0.5823(8) 0.7161(4) 0.094(2) Uani 0.325(3) 1 d D U P E 2
H13P H 0.052085 0.551015 0.721414 0.141 Uiso 0.325(3) 1 calc R U P E 2
H13Q H 0.072569 0.611848 0.732152 0.141 Uiso 0.325(3) 1 calc R U P E 2
H13R H 0.051357 0.600423 0.697070 0.141 Uiso 0.325(3) 1 calc R U P E 2
C136 C 0.1408(7) 0.5200(14) 0.7479(5) 0.096(5) Uani 0.325(3) 1 d D U P E 2
H13S H 0.130949 0.483234 0.752639 0.144 Uiso 0.325(3) 1 calc R U P E 2
H13T H 0.164617 0.512695 0.746079 0.144 Uiso 0.325(3) 1 calc R U P E 2
H13U H 0.143149 0.548376 0.764067 0.144 Uiso 0.325(3) 1 calc R U P E 2
C137 C 0.0416(4) 0.4237(7) 0.7057(3) 0.072(3) Uani 0.325(3) 1 d . U P E 2
H13V H 0.038930 0.382905 0.711007 0.107 Uiso 0.325(3) 1 calc R U P E 2
H13W H 0.050920 0.447140 0.724113 0.107 Uiso 0.325(3) 1 calc R U P E 2
H13X H 0.018042 0.439032 0.693143 0.107 Uiso 0.325(3) 1 calc R U P E 2
C138 C 0.1121(5) 0.3777(6) 0.7008(4) 0.085(4) Uani 0.325(3) 1 d . U P E 2
H13Y H 0.103257 0.338019 0.702191 0.128 Uiso 0.325(3) 1 calc R U P E 2
HD H 0.127118 0.377348 0.687800 0.128 Uiso 0.325(3) 1 calc R U P E 2
HE H 0.126566 0.391306 0.721030 0.128 Uiso 0.325(3) 1 calc R U P E 2
C139 C 0.0312(5) 0.3999(7) 0.6414(4) 0.085(4) Uani 0.325(3) 1 d . U P E 2
H13Z H 0.027289 0.357558 0.641703 0.128 Uiso 0.325(3) 1 calc R U P E 2
HF H 0.008415 0.420367 0.639050 0.128 Uiso 0.325(3) 1 calc R U P E 2
HG H 0.039348 0.409704 0.624387 0.128 Uiso 0.325(3) 1 calc R U P E 2
C182 C 0.1917(3) 0.1323(6) 0.6906(3) 0.076(3) Uani 0.368(5) 1 d . U P G 2
H18A H 0.178680 0.107705 0.673288 0.115 Uiso 0.368(5) 1 calc R U P G 2
H18B H 0.217577 0.131931 0.693354 0.115 Uiso 0.368(5) 1 calc R U P G 2
H18C H 0.187878 0.117164 0.708821 0.115 Uiso 0.368(5) 1 calc R U P G 2
C183 C 0.1981(3) 0.2544(6) 0.7154(3) 0.070(3) Uani 0.368(5) 1 d . U P G 2
H18D H 0.187344 0.249255 0.731256 0.106 Uiso 0.368(5) 1 calc R U P G 2
H18E H 0.223267 0.240784 0.722679 0.106 Uiso 0.368(5) 1 calc R U P G 2
H18F H 0.197500 0.295908 0.709961 0.106 Uiso 0.368(5) 1 calc R U P G 2
C184 C 0.2016(3) 0.2335(6) 0.6573(3) 0.067(3) Uani 0.368(5) 1 d . U P G 2
H18G H 0.191294 0.213857 0.637774 0.101 Uiso 0.368(5) 1 calc R U P G 2
H18H H 0.200898 0.275970 0.654259 0.101 Uiso 0.368(5) 1 calc R U P G 2
H18I H 0.226665 0.220845 0.666977 0.101 Uiso 0.368(5) 1 calc R U P G 2
Si7A Si 0.5123(3) 0.3890(6) 0.6804(2) 0.0471(17) Uani 0.262(14) 1 d . U P C 2
C60B C 0.5478(6) 0.4203(9) 0.6681(5) 0.0473(13) Uani 0.262(14) 1 d . U P C 2
H60D H 0.538594 0.426109 0.646228 0.071 Uiso 0.262(14) 1 calc R U P C 2
H60E H 0.555416 0.457970 0.678212 0.071 Uiso 0.262(14) 1 calc R U P C 2
H60F H 0.568544 0.393540 0.673392 0.071 Uiso 0.262(14) 1 calc R U P C 2
C58B C 0.4994(7) 0.3117(10) 0.6637(7) 0.072(2) Uani 0.262(14) 1 d . U P C 2
H58D H 0.489201 0.314260 0.641678 0.109 Uiso 0.262(14) 1 calc R U P C 2
H58E H 0.521007 0.286838 0.669415 0.109 Uiso 0.262(14) 1 calc R U P C 2
H58F H 0.481405 0.294679 0.671640 0.109 Uiso 0.262(14) 1 calc R U P C 2
C59B C 0.5301(7) 0.3795(12) 0.7195(6) 0.0601(16) Uani 0.262(14) 1 d . U P C 2
H59D H 0.511478 0.362688 0.726787 0.090 Uiso 0.262(14) 1 calc R U P C 2
H59E H 0.550893 0.353023 0.724449 0.090 Uiso 0.262(14) 1 calc R U P C 2
H59F H 0.537765 0.417453 0.729269 0.090 Uiso 0.262(14) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si1A C34 1.822(3) . ?
Si1A C35A 1.893(5) . ?
Si1A C36A 1.905(6) . ?
Si1A C37A 1.903(4) . ?
Si1B C34 2.242(11) . ?
Si1B C35B 1.92(5) . ?
Si1B C36B 1.57(6) . ?
Si1B C37B 1.81(5) . ?
Si2A C34 1.790(3) . ?
Si2A C38A 1.844(4) . ?
Si2A C39A 1.843(4) . ?
Si2A C40A 1.971(6) . ?
Si2B C34 1.629(12) . ?
Si2B C38B 1.899(16) . ?
Si2B C39B 1.899(16) . ?
Si2B C40B 1.847(16) . ?
Si3A C41 1.914(6) . ?
Si3A C42A 2.056(13) . ?
Si3A C43A 1.590(12) . ?
Si3A C44A 1.879(14) . ?
Si3B C41 1.972(7) . ?
Si3B C42B 1.849(17) . ?
Si3B C43B 1.75(2) . ?
Si3B C44B 1.960(16) . ?
Si4 C41 1.782(5) . ?
Si4 C45A 1.912(10) . ?
Si4 C45B 1.916(15) . ?
Si4 C46A 1.830(9) . ?
Si4 C46B 1.957(17) . ?
Si4 C47A 2.030(10) . ?
Si4 C47B 1.944(16) . ?
Si5 C50 1.936(3) . ?
Si5 C51 2.020(4) . ?
Si5 C52 1.800(3) . ?
Si5 C53 1.787(3) . ?
Si6 C50 1.842(3) . ?
Si6 C54 1.707(3) . ?
Si6 C55 1.980(4) . ?
Si6 C56 1.974(4) . ?
Si7 C57 1.939(4) . ?
Si7 C58A 1.817(8) . ?
Si7 C60A 1.816(6) . ?
Si7 C59A 1.947(9) . ?
Si8 C57 1.845(3) . ?
Si8 C61 1.957(4) . ?
Si8 C62 2.005(4) . ?
Si8 C63 1.709(3) . ?
Si9 Al3 2.9065(11) . ?
Si9 C66 1.779(3) . ?
Si9 C67 2.012(4) . ?
Si9 C68 1.866(4) . ?
Si9 C69 1.874(4) . ?
Si10 C66 1.900(3) . ?
Si10 C70 1.736(3) . ?
Si10 C71 1.860(3) . ?
Si10 C72 2.027(4) . ?
Si11 C73 1.823(3) . ?
Si11 C77 1.909(4) . ?
Si11 C78 1.774(4) . ?
Si11 C79 2.019(3) . ?
Si12 C73 2.030(3) . ?
Si12 C74 1.800(4) . ?
Si12 C75 1.874(4) . ?
Si12 C76 1.797(4) . ?
Si13 C82 1.724(3) . ?
Si13 C83 1.907(3) . ?
Si13 C84 2.006(3) . ?
Si13 C85 1.867(3) . ?
Si14 C82 1.992(3) . ?
Si14 C86 1.949(4) . ?
Si14 C87 1.730(4) . ?
Si14 C88 1.876(4) . ?
Si15 C89 1.869(3) . ?
Si15 C90 1.776(4) . ?
Si15 C91 2.026(5) . ?
Si15 C92 1.863(4) . ?
Si16 C89 1.783(3) . ?
Si16 C93A 1.906(6) . ?
Si16 C93B 1.87(2) . ?
Si16 C94A 1.921(6) . ?
Si16 C94B 1.894(17) . ?
Si16 C95A 1.867(6) . ?
Si16 C95B 2.07(2) . ?
Si17 C98 1.857(7) . ?
Si17 C99 1.938(9) . ?
Si17 C100 1.758(12) . ?
Si17 C101 1.984(9) . ?
Si18 C98 1.972(7) . ?
Si18 C102 1.864(7) . ?
Si18 C103 1.764(7) . ?
Si18 C104 1.920(7) . ?
Si19 C105 1.957(5) . ?
Si19 C106 1.837(6) . ?
Si19 C107 1.841(14) . ?
Si19 C108 1.898(8) . ?
Si20 C105 1.943(4) . ?
Si20 C109 1.805(6) . ?
Si20 C110 1.723(6) . ?
Si20 C111 2.046(6) . ?
Si21 C114 1.993(3) . ?
Si21 C115 1.739(3) . ?
Si21 C116 1.830(3) . ?
Si21 C117 1.975(4) . ?
Si22 C114 1.790(3) . ?
Si22 C118 1.972(4) . ?
Si22 C119 1.921(4) . ?
Si22 C120 1.817(4) . ?
Si23 C121 2.028(3) . ?
Si23 C122 1.891(6) . ?
Si23 C123 1.687(6) . ?
Si23 C124 1.863(6) . ?
Si23 C182 1.973(12) . ?
Si23 C183 1.771(11) . ?
Si23 C184 1.952(10) . ?
Si24 C121 1.811(3) . ?
Si24 C125 2.024(4) . ?
Si24 C126 1.800(4) . ?
Si24 C127 1.863(3) . ?
Si25 C98B 1.781(9) . ?
Si25 C128 1.898(12) . ?
Si25 C129 1.979(10) . ?
Si25 C130 1.874(10) . ?
Si26 C98B 1.977(13) . ?
Si26 C131 1.88(2) . ?
Si26 C132 1.947(13) . ?
Si26 C133 1.789(12) . ?
Si27 C105 2.092(6) . ?
Si27 C134 1.841(12) . ?
Si27 C135 1.946(14) . ?
Si27 C136 1.858(16) . ?
Si28 C105 1.648(4) . ?
Si28 C137 1.823(14) . ?
Si28 C138 1.850(15) . ?
Si28 C139 2.239(18) . ?
Al1 C33 2.001(4) . ?
Al1 C34 1.937(3) . ?
Al1 C41 2.061(4) . ?
Al2 C49 2.068(3) . ?
Al2 C50 1.786(2) . ?
Al2 C57 2.023(3) . ?
Al3 C65 2.066(3) . ?
Al3 C66 1.836(3) . ?
Al3 C73 1.904(3) . ?
Al4 C81 1.916(3) . ?
Al4 C82 2.045(3) . ?
Al4 C89 2.009(3) . ?
Al5 C97 1.774(3) . ?
Al5 C98 2.078(6) . ?
Al5 C98B 1.981(9) . ?
Al5 C105 1.907(4) . ?
Al6 C113 1.881(3) . ?
Al6 C114 2.056(3) . ?
Al6 C121 1.902(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.560(3) . ?
C1 C9 1.655(4) . ?
C1 C16 1.498(3) . ?
C2 C3 1.649(4) . ?
C2 C22 1.395(3) . ?
C2 C23 1.566(4) . ?
C3 C4 1.426(4) . ?
C3 C8 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.509(4) . ?
C5 C6 1.412(4) . ?
C5 C32 1.518(4) . ?
C6 C7 1.438(4) . ?
C6 C48 1.582(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.489(4) . ?
C8 C9 1.571(4) . ?
C9 C10 1.485(3) . ?
C9 C26 1.427(3) . ?
C10 C11 1.471(4) . ?
C10 C15 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.353(4) . ?
C12 C13 1.422(4) . ?
C12 C64 1.564(4) . ?
C13 C14 1.471(4) . ?
C13 C80 1.446(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.344(3) . ?
C15 C16 1.596(3) . ?
C16 C17 1.446(3) . ?
C16 C29 1.657(4) . ?
C17 C18 1.276(3) . ?
C17 C22 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.346(4) . ?
C19 C20 1.411(4) . ?
C19 C96 1.369(3) . ?
C20 C21 1.283(3) . ?
C20 C112 1.424(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.341(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.643(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.540(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.480(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.406(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.462(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.629(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.322(4) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 H34A 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 H41 1.0000 . ?
C41 H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.238(4) . ?
C49 H49 0.9500 . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
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 H57 1.0000 . ?
C57 Si7A 2.038(10) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 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 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.275(4) . ?
C65 H65 0.9500 . ?
C66 H66 1.0000 . ?
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 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 1.0000 . ?
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 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C81 1.413(4) . ?
C81 H81 0.9500 . ?
C82 H82 1.0000 . ?
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 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
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 H89 1.0000 . ?
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 . ?
C93A H93A 0.9800 . ?
C93A H93B 0.9800 . ?
C93A H93C 0.9800 . ?
C93B H93D 0.9800 . ?
C93B H93E 0.9800 . ?
C93B H93F 0.9800 . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 0.9800 . ?
C95A H95A 0.9800 . ?
C95A H95B 0.9800 . ?
C95A H95C 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96 H96 0.9500 . ?
C96 C97 1.371(4) . ?
C97 H97 0.9500 . ?
C98 H98 1.0000 . ?
C98B H98B 1.0000 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 H105 1.0000 . ?
C105 H10P 1.0000 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C106 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C107 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C108 H10Y 0.9800 . ?
C109 H10Z 0.9800 . ?
C109 H 0.9800 . ?
C109 HA 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H112 0.9500 . ?
C112 C113 1.352(4) . ?
C113 H113 0.9500 . ?
C114 H114 1.0000 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
C119 H11U 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H121 1.0000 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C126 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?
C128 H12V 0.9800 . ?
C128 H12W 0.9800 . ?
C128 H12X 0.9800 . ?
C129 H12Y 0.9800 . ?
C129 HB 0.9800 . ?
C129 HC 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C134 H13O 0.9800 . ?
C135 H13P 0.9800 . ?
C135 H13Q 0.9800 . ?
C135 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C136 H13T 0.9800 . ?
C136 H13U 0.9800 . ?
C137 H13V 0.9800 . ?
C137 H13W 0.9800 . ?
C137 H13X 0.9800 . ?
C138 H13Y 0.9800 . ?
C138 HD 0.9800 . ?
C138 HE 0.9800 . ?
C139 H13Z 0.9800 . ?
C139 HF 0.9800 . ?
C139 HG 0.9800 . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C183 H18D 0.9800 . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C184 H18G 0.9800 . ?
C184 H18H 0.9800 . ?
C184 H18I 0.9800 . ?
Si7A C60B 1.82(2) . ?
Si7A C58B 1.93(2) . ?
Si7A C59B 1.75(3) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?

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
C34 Si1A C35A 119.8(2) . . ?
C34 Si1A C36A 109.3(2) . . ?
C34 Si1A C37A 102.09(18) . . ?
C35A Si1A C36A 102.1(3) . . ?
C35A Si1A C37A 107.1(2) . . ?
C37A Si1A C36A 117.2(2) . . ?
C35B Si1B C34 107.5(16) . . ?
C36B Si1B C34 108(2) . . ?
C36B Si1B C35B 108(3) . . ?
C36B Si1B C37B 104(3) . . ?
C37B Si1B C34 118.9(19) . . ?
C37B Si1B C35B 110(2) . . ?
C34 Si2A C38A 107.6(2) . . ?
C34 Si2A C39A 107.5(2) . . ?
C34 Si2A C40A 117.16(19) . . ?
C38A Si2A C40A 106.8(3) . . ?
C39A Si2A C38A 108.7(2) . . ?
C39A Si2A C40A 108.9(3) . . ?
C34 Si2B C38B 95.6(18) . . ?
C34 Si2B C39B 104.6(15) . . ?
C34 Si2B C40B 126.3(14) . . ?
C38B Si2B C39B 93(2) . . ?
C40B Si2B C38B 80(2) . . ?
C40B Si2B C39B 129(2) . . ?
C41 Si3A C42A 108.8(5) . . ?
C43A Si3A C41 105.6(4) . . ?
C43A Si3A C42A 111.6(7) . . ?
C43A Si3A C44A 109.0(7) . . ?
C44A Si3A C41 109.2(5) . . ?
C44A Si3A C42A 112.4(6) . . ?
C42B Si3B C41 109.8(6) . . ?
C42B Si3B C44B 98.2(8) . . ?
C43B Si3B C41 119.9(8) . . ?
C43B Si3B C42B 113.5(10) . . ?
C43B Si3B C44B 85.7(9) . . ?
C44B Si3B C41 126.8(5) . . ?
C41 Si4 C45A 113.9(3) . . ?
C41 Si4 C45B 108.4(7) . . ?
C41 Si4 C46A 107.1(3) . . ?
C41 Si4 C46B 108.5(4) . . ?
C41 Si4 C47A 101.8(4) . . ?
C41 Si4 C47B 109.4(5) . . ?
C45A Si4 C47A 117.3(5) . . ?
C45B Si4 C46B 108.8(8) . . ?
C45B Si4 C47B 112.8(8) . . ?
C46A Si4 C45A 103.8(6) . . ?
C46A Si4 C47A 112.9(4) . . ?
C47B Si4 C46B 108.9(8) . . ?
C50 Si5 C51 116.84(13) . . ?
C52 Si5 C50 113.70(13) . . ?
C52 Si5 C51 104.60(16) . . ?
C53 Si5 C50 105.75(15) . . ?
C53 Si5 C51 112.73(17) . . ?
C53 Si5 C52 102.44(16) . . ?
C50 Si6 C55 107.92(15) . . ?
C50 Si6 C56 113.46(14) . . ?
C54 Si6 C50 110.91(14) . . ?
C54 Si6 C55 106.21(19) . . ?
C54 Si6 C56 104.70(19) . . ?
C56 Si6 C55 113.4(2) . . ?
C57 Si7 C59A 117.8(3) . . ?
C58A Si7 C57 106.4(3) . . ?
C58A Si7 C59A 106.6(4) . . ?
C60A Si7 C57 115.1(2) . . ?
C60A Si7 C58A 112.3(4) . . ?
C60A Si7 C59A 98.3(3) . . ?
C57 Si8 C61 115.88(17) . . ?
C57 Si8 C62 109.54(15) . . ?
C61 Si8 C62 111.3(2) . . ?
C63 Si8 C57 106.98(17) . . ?
C63 Si8 C61 105.4(2) . . ?
C63 Si8 C62 107.28(19) . . ?
C66 Si9 Al3 37.14(9) . . ?
C66 Si9 C67 110.62(15) . . ?
C66 Si9 C68 114.17(16) . . ?
C66 Si9 C69 104.06(16) . . ?
C67 Si9 Al3 102.87(10) . . ?
C68 Si9 Al3 83.24(13) . . ?
C68 Si9 C67 106.7(2) . . ?
C68 Si9 C69 103.4(2) . . ?
C69 Si9 Al3 133.75(13) . . ?
C69 Si9 C67 117.99(16) . . ?
C66 Si10 C72 112.96(14) . . ?
C70 Si10 C66 113.78(16) . . ?
C70 Si10 C71 101.40(18) . . ?
C70 Si10 C72 107.0(2) . . ?
C71 Si10 C66 106.99(15) . . ?
C71 Si10 C72 114.25(16) . . ?
C73 Si11 C77 110.40(17) . . ?
C73 Si11 C79 116.50(14) . . ?
C77 Si11 C79 108.92(17) . . ?
C78 Si11 C73 104.58(18) . . ?
C78 Si11 C77 111.5(2) . . ?
C78 Si11 C79 104.72(19) . . ?
C74 Si12 C73 109.64(17) . . ?
C74 Si12 C75 110.0(2) . . ?
C75 Si12 C73 114.08(17) . . ?
C76 Si12 C73 117.37(18) . . ?
C76 Si12 C74 102.3(2) . . ?
C76 Si12 C75 102.7(2) . . ?
C82 Si13 C83 109.43(14) . . ?
C82 Si13 C84 107.28(13) . . ?
C82 Si13 C85 110.69(13) . . ?
C83 Si13 C84 112.84(13) . . ?
C85 Si13 C83 107.81(17) . . ?
C85 Si13 C84 108.82(15) . . ?
C86 Si14 C82 118.82(14) . . ?
C87 Si14 C82 105.26(17) . . ?
C87 Si14 C86 101.5(2) . . ?
C87 Si14 C88 111.8(2) . . ?
C88 Si14 C82 113.62(15) . . ?
C88 Si14 C86 105.25(17) . . ?
C89 Si15 C91 111.10(19) . . ?
C90 Si15 C89 115.64(14) . . ?
C90 Si15 C91 101.5(2) . . ?
C90 Si15 C92 101.1(2) . . ?
C92 Si15 C89 109.16(17) . . ?
C92 Si15 C91 118.1(2) . . ?
C89 Si16 C93A 107.3(2) . . ?
C89 Si16 C93B 114.6(6) . . ?
C89 Si16 C94A 106.2(2) . . ?
C89 Si16 C94B 111.9(5) . . ?
C89 Si16 C95A 113.2(2) . . ?
C89 Si16 C95B 113.4(5) . . ?
C93A Si16 C94A 116.8(3) . . ?
C93B Si16 C94B 115.5(9) . . ?
C93B Si16 C95B 107.9(9) . . ?
C94B Si16 C95B 91.3(9) . . ?
C95A Si16 C93A 101.3(3) . . ?
C95A Si16 C94A 112.1(3) . . ?
C98 Si17 C99 111.6(3) . . ?
C98 Si17 C101 109.3(4) . . ?
C99 Si17 C101 114.5(4) . . ?
C100 Si17 C98 110.9(4) . . ?
C100 Si17 C99 99.1(6) . . ?
C100 Si17 C101 111.1(6) . . ?
C102 Si18 C98 109.8(3) . . ?
C102 Si18 C104 106.9(4) . . ?
C103 Si18 C98 110.3(3) . . ?
C103 Si18 C102 109.1(3) . . ?
C103 Si18 C104 104.8(3) . . ?
C104 Si18 C98 115.6(3) . . ?
C106 Si19 C105 111.9(3) . . ?
C106 Si19 C107 101.6(5) . . ?
C106 Si19 C108 108.1(4) . . ?
C107 Si19 C105 109.3(4) . . ?
C107 Si19 C108 108.9(5) . . ?
C108 Si19 C105 116.1(3) . . ?
C105 Si20 C111 112.1(2) . . ?
C109 Si20 C105 109.0(3) . . ?
C109 Si20 C111 110.8(3) . . ?
C110 Si20 C105 113.8(2) . . ?
C110 Si20 C109 107.0(4) . . ?
C110 Si20 C111 104.0(3) . . ?
C115 Si21 C114 113.23(16) . . ?
C115 Si21 C116 102.72(15) . . ?
C115 Si21 C117 105.9(2) . . ?
C116 Si21 C114 110.08(14) . . ?
C116 Si21 C117 108.72(15) . . ?
C117 Si21 C114 115.39(14) . . ?
C114 Si22 C118 108.25(15) . . ?
C114 Si22 C119 113.93(14) . . ?
C114 Si22 C120 108.81(16) . . ?
C119 Si22 C118 107.62(19) . . ?
C120 Si22 C118 114.83(19) . . ?
C120 Si22 C119 103.5(3) . . ?
C122 Si23 C121 118.4(2) . . ?
C123 Si23 C121 107.2(2) . . ?
C123 Si23 C122 103.1(4) . . ?
C123 Si23 C124 117.2(4) . . ?
C124 Si23 C121 110.4(2) . . ?
C124 Si23 C122 100.8(4) . . ?
C182 Si23 C121 118.6(4) . . ?
C183 Si23 C121 124.0(4) . . ?
C183 Si23 C182 106.4(6) . . ?
C183 Si23 C184 98.1(6) . . ?
C184 Si23 C121 109.0(4) . . ?
C184 Si23 C182 94.7(6) . . ?
C121 Si24 C125 113.80(14) . . ?
C121 Si24 C127 113.59(15) . . ?
C126 Si24 C121 105.5(2) . . ?
C126 Si24 C125 109.6(3) . . ?
C126 Si24 C127 108.4(3) . . ?
C127 Si24 C125 105.85(18) . . ?
C98B Si25 C128 108.4(6) . . ?
C98B Si25 C129 107.4(5) . . ?
C98B Si25 C130 113.0(5) . . ?
C128 Si25 C129 116.9(4) . . ?
C130 Si25 C128 105.4(5) . . ?
C130 Si25 C129 105.8(5) . . ?
C131 Si26 C98B 119.0(7) . . ?
C131 Si26 C132 104.0(8) . . ?
C132 Si26 C98B 113.2(6) . . ?
C133 Si26 C98B 104.2(6) . . ?
C133 Si26 C131 106.7(9) . . ?
C133 Si26 C132 109.6(7) . . ?
C134 Si27 C105 120.8(5) . . ?
C134 Si27 C135 96.7(9) . . ?
C134 Si27 C136 110.4(12) . . ?
C135 Si27 C105 84.6(6) . . ?
C136 Si27 C105 123.9(11) . . ?
C136 Si27 C135 111.8(11) . . ?
C105 Si28 C137 102.1(5) . . ?
C105 Si28 C138 127.9(6) . . ?
C105 Si28 C139 99.0(5) . . ?
C137 Si28 C138 111.4(7) . . ?
C137 Si28 C139 92.9(7) . . ?
C138 Si28 C139 117.2(8) . . ?
C33 Al1 C41 124.20(16) . . ?
C34 Al1 C33 116.43(16) . . ?
C34 Al1 C41 119.37(16) . . ?
C50 Al2 C49 111.12(12) . . ?
C50 Al2 C57 123.67(12) . . ?
C57 Al2 C49 125.16(11) . . ?
C65 Al3 Si9 94.95(9) . . ?
C66 Al3 Si9 35.80(9) . . ?
C66 Al3 C65 122.05(13) . . ?
C66 Al3 C73 117.15(14) . . ?
C73 Al3 Si9 135.25(10) . . ?
C73 Al3 C65 120.72(13) . . ?
C81 Al4 C82 115.80(12) . . ?
C81 Al4 C89 115.45(13) . . ?
C89 Al4 C82 128.59(11) . . ?
C97 Al5 C98 117.01(19) . . ?
C97 Al5 C98B 115.8(3) . . ?
C97 Al5 C105 118.12(18) . . ?
C105 Al5 C98 124.3(2) . . ?
C105 Al5 C98B 122.5(3) . . ?
C113 Al6 C114 116.74(13) . . ?
C113 Al6 C121 113.98(14) . . ?
C121 Al6 C114 129.16(12) . . ?
C2 C1 H1 111.0 . . ?
C2 C1 C9 104.3(2) . . ?
C9 C1 H1 111.0 . . ?
C16 C1 H1 111.0 . . ?
C16 C1 C2 112.12(19) . . ?
C16 C1 C9 107.16(19) . . ?
C1 C2 C3 105.29(19) . . ?
C1 C2 C23 115.2(2) . . ?
C22 C2 C1 101.44(19) . . ?
C22 C2 C3 111.1(2) . . ?
C22 C2 C23 107.7(2) . . ?
C23 C2 C3 115.4(2) . . ?
C4 C3 C2 131.2(2) . . ?
C8 C3 C2 113.4(2) . . ?
C8 C3 C4 115.4(3) . . ?
C3 C4 H4 117.7 . . ?
C3 C4 C5 124.6(2) . . ?
C5 C4 H4 117.7 . . ?
C4 C5 C32 124.2(2) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 C32 116.2(3) . . ?
C5 C6 C7 115.1(3) . . ?
C5 C6 C48 122.4(2) . . ?
C7 C6 C48 122.5(2) . . ?
C6 C7 H7 117.7 . . ?
C6 C7 C8 124.5(2) . . ?
C8 C7 H7 117.7 . . ?
C3 C8 C7 120.7(2) . . ?
C3 C8 C9 108.2(2) . . ?
C7 C8 C9 131.1(2) . . ?
C8 C9 C1 108.78(19) . . ?
C10 C9 C1 107.55(18) . . ?
C10 C9 C8 110.5(2) . . ?
C26 C9 C1 110.7(2) . . ?
C26 C9 C8 111.6(2) . . ?
C26 C9 C10 107.7(2) . . ?
C11 C10 C9 129.3(2) . . ?
C15 C10 C9 106.8(2) . . ?
C15 C10 C11 124.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 114.9(2) . . ?
C11 C12 C64 119.9(2) . . ?
C13 C12 C64 125.2(2) . . ?
C12 C13 C14 123.0(2) . . ?
C12 C13 C80 117.8(2) . . ?
C80 C13 C14 119.1(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C16 117.0(2) . . ?
C14 C15 C10 115.7(2) . . ?
C14 C15 C16 127.3(2) . . ?
C1 C16 C15 101.54(19) . . ?
C1 C16 C29 117.1(2) . . ?
C15 C16 C29 115.52(19) . . ?
C17 C16 C1 98.45(19) . . ?
C17 C16 C15 112.7(2) . . ?
C17 C16 C29 110.2(2) . . ?
C18 C17 C16 124.3(2) . . ?
C18 C17 C22 119.5(2) . . ?
C22 C17 C16 116.2(2) . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.8(2) . . ?
C19 C18 H18 121.6 . . ?
C18 C19 C20 123.7(2) . . ?
C18 C19 C96 115.1(2) . . ?
C96 C19 C20 121.1(2) . . ?
C19 C20 C112 125.5(2) . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 C112 115.9(2) . . ?
C20 C21 H21 121.6 . . ?
C20 C21 C22 116.9(2) . . ?
C22 C21 H21 121.6 . . ?
C17 C22 C2 111.7(2) . . ?
C21 C22 C2 123.8(2) . . ?
C21 C22 C17 124.5(2) . . ?
C2 C23 H23A 107.2 . . ?
C2 C23 H23B 107.2 . . ?
C2 C23 C24 120.4(2) . . ?
H23A C23 H23B 106.9 . . ?
C24 C23 H23A 107.2 . . ?
C24 C23 H23B 107.2 . . ?
C23 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 115.2(3) . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C26 H26A 109.3 . . ?
C9 C26 H26B 109.3 . . ?
C9 C26 C27 111.8(2) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 C26 108.4(3) . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 108.3 . . ?
C16 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 C16 116.0(2) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C29 C30 C31 113.0(3) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C5 C32 H32 117.6 . . ?
C33 C32 C5 124.9(3) . . ?
C33 C32 H32 117.6 . . ?
Al1 C33 H33 119.3 . . ?
C32 C33 Al1 121.4(3) . . ?
C32 C33 H33 119.3 . . ?
Si1A C34 Al1 114.06(15) . . ?
Si1A C34 H34 106.9 . . ?
Si1B C34 H34A 109.5 . . ?
Si2A C34 Si1A 109.0(2) . . ?
Si2A C34 Al1 112.76(15) . . ?
Si2A C34 H34 106.9 . . ?
Si2B C34 Si1B 104.6(5) . . ?
Si2B C34 Al1 112.8(4) . . ?
Si2B C34 H34A 109.5 . . ?
Al1 C34 Si1B 110.8(3) . . ?
Al1 C34 H34 106.9 . . ?
Al1 C34 H34A 109.5 . . ?
Si1A C35A H35A 109.5 . . ?
Si1A C35A H35B 109.5 . . ?
Si1A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
Si1B C35B H35D 109.5 . . ?
Si1B C35B H35E 109.5 . . ?
Si1B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
Si1A C36A H36A 109.5 . . ?
Si1A C36A H36B 109.5 . . ?
Si1A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
Si1B C36B H36D 109.5 . . ?
Si1B C36B H36E 109.5 . . ?
Si1B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
Si1A C37A H37A 109.5 . . ?
Si1A C37A H37B 109.5 . . ?
Si1A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
Si1B C37B H37D 109.5 . . ?
Si1B C37B H37E 109.5 . . ?
Si1B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
Si2A C38A H38A 109.5 . . ?
Si2A C38A H38B 109.5 . . ?
Si2A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
Si2B C38B H38D 109.5 . . ?
Si2B C38B H38E 109.5 . . ?
Si2B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
Si2A C39A H39A 109.5 . . ?
Si2A C39A H39B 109.5 . . ?
Si2A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
Si2B C39B H39D 109.5 . . ?
Si2B C39B H39E 109.5 . . ?
Si2B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
Si2A C40A H40A 109.5 . . ?
Si2A C40A H40B 109.5 . . ?
Si2A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
Si2B C40B H40D 109.5 . . ?
Si2B C40B H40E 109.5 . . ?
Si2B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
Si3A C41 Al1 113.2(2) . . ?
Si3A C41 H41 104.4 . . ?
Si3B C41 Al1 131.1(3) . . ?
Si3B C41 H41A 101.0 . . ?
Si4 C41 Si3A 118.5(3) . . ?
Si4 C41 Si3B 107.6(3) . . ?
Si4 C41 Al1 110.2(2) . . ?
Si4 C41 H41 104.4 . . ?
Si4 C41 H41A 101.0 . . ?
Al1 C41 H41 104.4 . . ?
Al1 C41 H41A 101.0 . . ?
Si3A C42A H42A 109.5 . . ?
Si3A C42A H42B 109.5 . . ?
Si3A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
Si3B C42B H42D 109.5 . . ?
Si3B C42B H42E 109.5 . . ?
Si3B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
Si3A C43A H43A 109.5 . . ?
Si3A C43A H43B 109.5 . . ?
Si3A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
Si3B C43B H43D 109.5 . . ?
Si3B C43B H43E 109.5 . . ?
Si3B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
Si3A C44A H44A 109.5 . . ?
Si3A C44A H44B 109.5 . . ?
Si3A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
Si3B C44B H44D 109.5 . . ?
Si3B C44B H44E 109.5 . . ?
Si3B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
Si4 C45A H45A 109.5 . . ?
Si4 C45A H45B 109.5 . . ?
Si4 C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
Si4 C45B H45D 109.5 . . ?
Si4 C45B H45E 109.5 . . ?
Si4 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
Si4 C46A H46A 109.5 . . ?
Si4 C46A H46B 109.5 . . ?
Si4 C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
Si4 C46B H46D 109.5 . . ?
Si4 C46B H46E 109.5 . . ?
Si4 C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
Si4 C47A H47A 109.5 . . ?
Si4 C47A H47B 109.5 . . ?
Si4 C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
Si4 C47B H47D 109.5 . . ?
Si4 C47B H47E 109.5 . . ?
Si4 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C6 C48 H48 119.3 . . ?
C49 C48 C6 121.5(3) . . ?
C49 C48 H48 119.3 . . ?
Al2 C49 H49 117.4 . . ?
C48 C49 Al2 125.3(2) . . ?
C48 C49 H49 117.4 . . ?
Si5 C50 H50 106.6 . . ?
Si6 C50 Si5 116.28(14) . . ?
Si6 C50 H50 106.6 . . ?
Al2 C50 Si5 108.78(13) . . ?
Al2 C50 Si6 111.31(14) . . ?
Al2 C50 H50 106.6 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
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 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
Si6 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 . . ?
Si7 C57 Al2 124.71(17) . . ?
Si7 C57 H57 102.2 . . ?
Si8 C57 Si7 112.74(18) . . ?
Si8 C57 Al2 109.30(14) . . ?
Si8 C57 H57 102.2 . . ?
Si8 C57 Si7A 117.0(4) . . ?
Al2 C57 H57 102.2 . . ?
Al2 C57 Si7A 127.2(3) . . ?
Si7 C58A H58A 109.5 . . ?
Si7 C58A H58B 109.5 . . ?
Si7 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
Si7 C60A H60A 109.5 . . ?
Si7 C60A H60B 109.5 . . ?
Si7 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
Si7 C59A H59A 109.5 . . ?
Si7 C59A H59B 109.5 . . ?
Si7 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
Si8 C61 H61A 109.5 . . ?
Si8 C61 H61B 109.5 . . ?
Si8 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 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 . . ?
C12 C64 H64 115.8 . . ?
C65 C64 C12 128.4(3) . . ?
C65 C64 H64 115.8 . . ?
Al3 C65 H65 117.0 . . ?
C64 C65 Al3 126.0(2) . . ?
C64 C65 H65 117.0 . . ?
Si9 C66 Si10 116.84(16) . . ?
Si9 C66 Al3 107.06(14) . . ?
Si9 C66 H66 106.9 . . ?
Si10 C66 H66 106.9 . . ?
Al3 C66 Si10 111.79(14) . . ?
Al3 C66 H66 106.9 . . ?
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 . . ?
Si9 C69 H69A 109.5 . . ?
Si9 C69 H69B 109.5 . . ?
Si9 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 . . ?
Si10 C72 H72A 109.5 . . ?
Si10 C72 H72B 109.5 . . ?
Si10 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si11 C73 Si12 120.08(16) . . ?
Si11 C73 Al3 106.90(16) . . ?
Si11 C73 H73 101.3 . . ?
Si12 C73 H73 101.3 . . ?
Al3 C73 Si12 121.72(15) . . ?
Al3 C73 H73 101.3 . . ?
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 . . ?
Si11 C77 H77A 109.5 . . ?
Si11 C77 H77B 109.5 . . ?
Si11 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si11 C78 H78A 109.5 . . ?
Si11 C78 H78B 109.5 . . ?
Si11 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si11 C79 H79A 109.5 . . ?
Si11 C79 H79B 109.5 . . ?
Si11 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C13 C80 H80 118.9 . . ?
C81 C80 C13 122.2(3) . . ?
C81 C80 H80 118.9 . . ?
Al4 C81 H81 118.3 . . ?
C80 C81 Al4 123.3(2) . . ?
C80 C81 H81 118.3 . . ?
Si13 C82 Si14 112.35(14) . . ?
Si13 C82 Al4 107.22(13) . . ?
Si13 C82 H82 104.4 . . ?
Si14 C82 Al4 122.25(13) . . ?
Si14 C82 H82 104.4 . . ?
Al4 C82 H82 104.4 . . ?
Si13 C83 H83A 109.5 . . ?
Si13 C83 H83B 109.5 . . ?
Si13 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si13 C84 H84A 109.5 . . ?
Si13 C84 H84B 109.5 . . ?
Si13 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si13 C85 H85A 109.5 . . ?
Si13 C85 H85B 109.5 . . ?
Si13 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si14 C86 H86A 109.5 . . ?
Si14 C86 H86B 109.5 . . ?
Si14 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si14 C87 H87A 109.5 . . ?
Si14 C87 H87B 109.5 . . ?
Si14 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si14 C88 H88A 109.5 . . ?
Si14 C88 H88B 109.5 . . ?
Si14 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si15 C89 Al4 116.73(15) . . ?
Si15 C89 H89 104.1 . . ?
Si16 C89 Si15 119.03(15) . . ?
Si16 C89 Al4 106.92(16) . . ?
Si16 C89 H89 104.1 . . ?
Al4 C89 H89 104.1 . . ?
Si15 C90 H90A 109.5 . . ?
Si15 C90 H90B 109.5 . . ?
Si15 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si15 C91 H91A 109.5 . . ?
Si15 C91 H91B 109.5 . . ?
Si15 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si15 C92 H92A 109.5 . . ?
Si15 C92 H92B 109.5 . . ?
Si15 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si16 C93A H93A 109.5 . . ?
Si16 C93A H93B 109.5 . . ?
Si16 C93A H93C 109.5 . . ?
H93A C93A H93B 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
Si16 C93B H93D 109.5 . . ?
Si16 C93B H93E 109.5 . . ?
Si16 C93B H93F 109.5 . . ?
H93D C93B H93E 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
Si16 C94A H94A 109.5 . . ?
Si16 C94A H94B 109.5 . . ?
Si16 C94A H94C 109.5 . . ?
H94A C94A H94B 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
Si16 C94B H94D 109.5 . . ?
Si16 C94B H94E 109.5 . . ?
Si16 C94B H94F 109.5 . . ?
H94D C94B H94E 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
Si16 C95A H95A 109.5 . . ?
Si16 C95A H95B 109.5 . . ?
Si16 C95A H95C 109.5 . . ?
H95A C95A H95B 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
Si16 C95B H95D 109.5 . . ?
Si16 C95B H95E 109.5 . . ?
Si16 C95B H95F 109.5 . . ?
H95D C95B H95E 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C19 C96 H96 117.2 . . ?
C19 C96 C97 125.6(3) . . ?
C97 C96 H96 117.2 . . ?
Al5 C97 H97 117.7 . . ?
C96 C97 Al5 124.5(2) . . ?
C96 C97 H97 117.7 . . ?
Si17 C98 Si18 118.3(3) . . ?
Si17 C98 Al5 105.6(3) . . ?
Si17 C98 H98 103.1 . . ?
Si18 C98 Al5 120.9(3) . . ?
Si18 C98 H98 103.1 . . ?
Al5 C98 H98 103.1 . . ?
Si25 C98B Si26 114.0(6) . . ?
Si25 C98B Al5 117.7(5) . . ?
Si25 C98B H98B 104.9 . . ?
Si26 C98B Al5 109.0(6) . . ?
Si26 C98B H98B 104.9 . . ?
Al5 C98B H98B 104.9 . . ?
Si17 C99 H99A 109.5 . . ?
Si17 C99 H99B 109.5 . . ?
Si17 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si17 C100 H10A 109.5 . . ?
Si17 C100 H10B 109.5 . . ?
Si17 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Si17 C101 H10D 109.5 . . ?
Si17 C101 H10E 109.5 . . ?
Si17 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
Si18 C102 H10G 109.5 . . ?
Si18 C102 H10H 109.5 . . ?
Si18 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
Si18 C103 H10J 109.5 . . ?
Si18 C103 H10K 109.5 . . ?
Si18 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
Si18 C104 H10M 109.5 . . ?
Si18 C104 H10N 109.5 . . ?
Si18 C104 H10O 109.5 . . ?
H10M C104 H10N 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
Si19 C105 H105 102.2 . . ?
Si20 C105 Si19 120.3(2) . . ?
Si20 C105 H105 102.2 . . ?
Si27 C105 H10P 96.7 . . ?
Si28 C105 Si27 117.2(3) . . ?
Si28 C105 Al5 123.5(3) . . ?
Si28 C105 H10P 96.7 . . ?
Al5 C105 Si19 122.2(2) . . ?
Al5 C105 Si20 104.3(2) . . ?
Al5 C105 Si27 115.3(2) . . ?
Al5 C105 H105 102.2 . . ?
Al5 C105 H10P 96.7 . . ?
Si19 C106 H10Q 109.5 . . ?
Si19 C106 H10R 109.5 . . ?
Si19 C106 H10S 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
H10Q C106 H10S 109.5 . . ?
H10R C106 H10S 109.5 . . ?
Si19 C107 H10T 109.5 . . ?
Si19 C107 H10U 109.5 . . ?
Si19 C107 H10V 109.5 . . ?
H10T C107 H10U 109.5 . . ?
H10T C107 H10V 109.5 . . ?
H10U C107 H10V 109.5 . . ?
Si19 C108 H10W 109.5 . . ?
Si19 C108 H10X 109.5 . . ?
Si19 C108 H10Y 109.5 . . ?
H10W C108 H10X 109.5 . . ?
H10W C108 H10Y 109.5 . . ?
H10X C108 H10Y 109.5 . . ?
Si20 C109 H10Z 109.5 . . ?
Si20 C109 H 109.5 . . ?
Si20 C109 HA 109.5 . . ?
H10Z C109 H 109.5 . . ?
H10Z C109 HA 109.5 . . ?
H C109 HA 109.5 . . ?
Si20 C110 H11A 109.5 . . ?
Si20 C110 H11B 109.5 . . ?
Si20 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
Si20 C111 H11D 109.5 . . ?
Si20 C111 H11E 109.5 . . ?
Si20 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C20 C112 H112 115.6 . . ?
C113 C112 C20 128.8(3) . . ?
C113 C112 H112 115.6 . . ?
Al6 C113 H113 114.5 . . ?
C112 C113 Al6 130.9(2) . . ?
C112 C113 H113 114.5 . . ?
Si21 C114 Al6 112.47(12) . . ?
Si21 C114 H114 104.0 . . ?
Si22 C114 Si21 118.94(14) . . ?
Si22 C114 Al6 111.56(14) . . ?
Si22 C114 H114 104.0 . . ?
Al6 C114 H114 104.0 . . ?
Si21 C115 H11G 109.5 . . ?
Si21 C115 H11H 109.5 . . ?
Si21 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
Si21 C116 H11J 109.5 . . ?
Si21 C116 H11K 109.5 . . ?
Si21 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
Si21 C117 H11M 109.5 . . ?
Si21 C117 H11N 109.5 . . ?
Si21 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
Si22 C118 H11P 109.5 . . ?
Si22 C118 H11Q 109.5 . . ?
Si22 C118 H11R 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
Si22 C119 H11S 109.5 . . ?
Si22 C119 H11T 109.5 . . ?
Si22 C119 H11U 109.5 . . ?
H11S C119 H11T 109.5 . . ?
H11S C119 H11U 109.5 . . ?
H11T C119 H11U 109.5 . . ?
Si22 C120 H12A 109.5 . . ?
Si22 C120 H12B 109.5 . . ?
Si22 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
Si23 C121 H121 103.4 . . ?
Si24 C121 Si23 117.92(16) . . ?
Si24 C121 Al6 108.90(16) . . ?
Si24 C121 H121 103.4 . . ?
Al6 C121 Si23 117.48(16) . . ?
Al6 C121 H121 103.4 . . ?
Si23 C122 H12D 109.5 . . ?
Si23 C122 H12E 109.5 . . ?
Si23 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si23 C123 H12G 109.5 . . ?
Si23 C123 H12H 109.5 . . ?
Si23 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si23 C124 H12J 109.5 . . ?
Si23 C124 H12K 109.5 . . ?
Si23 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
Si24 C125 H12M 109.5 . . ?
Si24 C125 H12N 109.5 . . ?
Si24 C125 H12O 109.5 . . ?
H12M C125 H12N 109.5 . . ?
H12M C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
Si24 C126 H12P 109.5 . . ?
Si24 C126 H12Q 109.5 . . ?
Si24 C126 H12R 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
H12P C126 H12R 109.5 . . ?
H12Q C126 H12R 109.5 . . ?
Si24 C127 H12S 109.5 . . ?
Si24 C127 H12T 109.5 . . ?
Si24 C127 H12U 109.5 . . ?
H12S C127 H12T 109.5 . . ?
H12S C127 H12U 109.5 . . ?
H12T C127 H12U 109.5 . . ?
Si25 C128 H12V 109.5 . . ?
Si25 C128 H12W 109.5 . . ?
Si25 C128 H12X 109.5 . . ?
H12V C128 H12W 109.5 . . ?
H12V C128 H12X 109.5 . . ?
H12W C128 H12X 109.5 . . ?
Si25 C129 H12Y 109.5 . . ?
Si25 C129 HB 109.5 . . ?
Si25 C129 HC 109.5 . . ?
H12Y C129 HB 109.5 . . ?
H12Y C129 HC 109.5 . . ?
HB C129 HC 109.5 . . ?
Si25 C130 H13A 109.5 . . ?
Si25 C130 H13B 109.5 . . ?
Si25 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
Si26 C131 H13D 109.5 . . ?
Si26 C131 H13E 109.5 . . ?
Si26 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
Si26 C132 H13G 109.5 . . ?
Si26 C132 H13H 109.5 . . ?
Si26 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
Si26 C133 H13J 109.5 . . ?
Si26 C133 H13K 109.5 . . ?
Si26 C133 H13L 109.5 . . ?
H13J C133 H13K 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
Si27 C134 H13M 109.5 . . ?
Si27 C134 H13N 109.5 . . ?
Si27 C134 H13O 109.5 . . ?
H13M C134 H13N 109.5 . . ?
H13M C134 H13O 109.5 . . ?
H13N C134 H13O 109.5 . . ?
Si27 C135 H13P 109.5 . . ?
Si27 C135 H13Q 109.5 . . ?
Si27 C135 H13R 109.5 . . ?
H13P C135 H13Q 109.5 . . ?
H13P C135 H13R 109.5 . . ?
H13Q C135 H13R 109.5 . . ?
Si27 C136 H13S 109.5 . . ?
Si27 C136 H13T 109.5 . . ?
Si27 C136 H13U 109.5 . . ?
H13S C136 H13T 109.5 . . ?
H13S C136 H13U 109.5 . . ?
H13T C136 H13U 109.5 . . ?
Si28 C137 H13V 109.5 . . ?
Si28 C137 H13W 109.5 . . ?
Si28 C137 H13X 109.5 . . ?
H13V C137 H13W 109.5 . . ?
H13V C137 H13X 109.5 . . ?
H13W C137 H13X 109.5 . . ?
Si28 C138 H13Y 109.5 . . ?
Si28 C138 HD 109.5 . . ?
Si28 C138 HE 109.5 . . ?
H13Y C138 HD 109.5 . . ?
H13Y C138 HE 109.5 . . ?
HD C138 HE 109.5 . . ?
Si28 C139 H13Z 109.5 . . ?
Si28 C139 HF 109.5 . . ?
Si28 C139 HG 109.5 . . ?
H13Z C139 HF 109.5 . . ?
H13Z C139 HG 109.5 . . ?
HF C139 HG 109.5 . . ?
Si23 C182 H18A 109.5 . . ?
Si23 C182 H18B 109.5 . . ?
Si23 C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
Si23 C183 H18D 109.5 . . ?
Si23 C183 H18E 109.5 . . ?
Si23 C183 H18F 109.5 . . ?
H18D C183 H18E 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
Si23 C184 H18G 109.5 . . ?
Si23 C184 H18H 109.5 . . ?
Si23 C184 H18I 109.5 . . ?
H18G C184 H18H 109.5 . . ?
H18G C184 H18I 109.5 . . ?
H18H C184 H18I 109.5 . . ?
C60B Si7A C57 108.8(7) . . ?
C60B Si7A C58B 110.8(10) . . ?
C58B Si7A C57 103.4(9) . . ?
C59B Si7A C57 120.2(10) . . ?
C59B Si7A C60B 107.7(11) . . ?
C59B Si7A C58B 105.7(12) . . ?
Si7A C60B H60D 109.5 . . ?
Si7A C60B H60E 109.5 . . ?
Si7A C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
Si7A C58B H58D 109.5 . . ?
Si7A C58B H58E 109.5 . . ?
Si7A C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
Si7A C59B H59D 109.5 . . ?
Si7A C59B H59E 109.5 . . ?
Si7A C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?

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
Si9 Al3 C66 Si10 129.1(2) . . . . ?
Al3 Si9 C66 Si10 -126.2(2) . . . . ?
C1 C2 C3 C4 177.2(2) . . . . ?
C1 C2 C3 C8 -2.8(3) . . . . ?
C1 C2 C22 C17 -3.3(3) . . . . ?
C1 C2 C22 C21 176.6(3) . . . . ?
C1 C2 C23 C24 -60.7(3) . . . . ?
C1 C9 C10 C11 -179.4(2) . . . . ?
C1 C9 C10 C15 1.0(3) . . . . ?
C1 C9 C26 C27 -66.3(3) . . . . ?
C1 C16 C17 C18 179.3(3) . . . . ?
C1 C16 C17 C22 -2.0(3) . . . . ?
C1 C16 C29 C30 -72.2(3) . . . . ?
C2 C1 C9 C8 -0.8(2) . . . . ?
C2 C1 C9 C10 -120.6(2) . . . . ?
C2 C1 C9 C26 122.1(2) . . . . ?
C2 C1 C16 C15 115.1(2) . . . . ?
C2 C1 C16 C17 -0.2(3) . . . . ?
C2 C1 C16 C29 -118.1(2) . . . . ?
C2 C3 C4 C5 177.9(2) . . . . ?
C2 C3 C8 C7 -176.8(2) . . . . ?
C2 C3 C8 C9 2.2(3) . . . . ?
C2 C23 C24 C25 -170.4(3) . . . . ?
C3 C2 C22 C17 108.2(3) . . . . ?
C3 C2 C22 C21 -71.9(3) . . . . ?
C3 C2 C23 C24 176.2(2) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 C32 -179.3(3) . . . . ?
C3 C8 C9 C1 -0.9(3) . . . . ?
C3 C8 C9 C10 117.0(2) . . . . ?
C3 C8 C9 C26 -123.3(2) . . . . ?
C4 C3 C8 C7 3.2(3) . . . . ?
C4 C3 C8 C9 -177.8(2) . . . . ?
C4 C5 C6 C7 3.3(4) . . . . ?
C4 C5 C6 C48 -173.2(2) . . . . ?
C4 C5 C32 C33 18.4(5) . . . . ?
C5 C6 C7 C8 -2.4(4) . . . . ?
C5 C6 C48 C49 132.7(3) . . . . ?
C5 C32 C33 Al1 175.3(2) . . . . ?
C6 C5 C32 C33 -159.7(3) . . . . ?
C6 C7 C8 C3 -1.1(4) . . . . ?
C6 C7 C8 C9 -179.9(2) . . . . ?
C6 C48 C49 Al2 -179.61(19) . . . . ?
C7 C6 C48 C49 -43.6(4) . . . . ?
C7 C8 C9 C1 178.1(2) . . . . ?
C7 C8 C9 C10 -64.1(3) . . . . ?
C7 C8 C9 C26 55.7(4) . . . . ?
C8 C3 C4 C5 -2.1(4) . . . . ?
C8 C9 C10 C11 62.0(3) . . . . ?
C8 C9 C10 C15 -117.6(2) . . . . ?
C8 C9 C26 C27 55.0(3) . . . . ?
C9 C1 C2 C3 2.0(2) . . . . ?
C9 C1 C2 C22 117.8(2) . . . . ?
C9 C1 C2 C23 -126.3(2) . . . . ?
C9 C1 C16 C15 1.3(2) . . . . ?
C9 C1 C16 C17 -114.1(2) . . . . ?
C9 C1 C16 C29 128.0(2) . . . . ?
C9 C10 C11 C12 178.5(2) . . . . ?
C9 C10 C15 C14 -177.7(2) . . . . ?
C9 C10 C15 C16 -0.2(3) . . . . ?
C9 C26 C27 C28 -165.4(3) . . . . ?
C10 C9 C26 C27 176.4(3) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C10 C11 C12 C64 -179.1(2) . . . . ?
C10 C15 C16 C1 -0.7(3) . . . . ?
C10 C15 C16 C17 103.6(3) . . . . ?
C10 C15 C16 C29 -128.5(2) . . . . ?
C11 C10 C15 C14 2.7(4) . . . . ?
C11 C10 C15 C16 -179.9(2) . . . . ?
C11 C12 C13 C14 2.7(4) . . . . ?
C11 C12 C13 C80 -173.4(2) . . . . ?
C11 C12 C64 C65 45.9(4) . . . . ?
C12 C13 C14 C15 -2.1(4) . . . . ?
C12 C13 C80 C81 145.4(3) . . . . ?
C12 C64 C65 Al3 -177.8(2) . . . . ?
C13 C12 C64 C65 -132.2(3) . . . . ?
C13 C14 C15 C10 -0.7(4) . . . . ?
C13 C14 C15 C16 -177.9(2) . . . . ?
C13 C80 C81 Al4 -171.49(19) . . . . ?
C14 C13 C80 C81 -30.9(4) . . . . ?
C14 C15 C16 C1 176.4(2) . . . . ?
C14 C15 C16 C17 -79.3(3) . . . . ?
C14 C15 C16 C29 48.6(3) . . . . ?
C15 C10 C11 C12 -1.9(4) . . . . ?
C15 C16 C17 C18 72.9(4) . . . . ?
C15 C16 C17 C22 -108.3(3) . . . . ?
C15 C16 C29 C30 47.3(3) . . . . ?
C16 C1 C2 C3 -113.6(2) . . . . ?
C16 C1 C2 C22 2.2(3) . . . . ?
C16 C1 C2 C23 118.1(2) . . . . ?
C16 C1 C9 C8 118.2(2) . . . . ?
C16 C1 C9 C10 -1.5(3) . . . . ?
C16 C1 C9 C26 -118.9(2) . . . . ?
C16 C17 C18 C19 177.7(3) . . . . ?
C16 C17 C22 C2 3.7(4) . . . . ?
C16 C17 C22 C21 -176.2(3) . . . . ?
C16 C29 C30 C31 -172.0(2) . . . . ?
C17 C16 C29 C30 176.4(2) . . . . ?
C17 C18 C19 C20 -1.8(5) . . . . ?
C17 C18 C19 C96 -178.7(3) . . . . ?
C18 C17 C22 C2 -177.5(3) . . . . ?
C18 C17 C22 C21 2.6(5) . . . . ?
C18 C19 C20 C21 3.1(5) . . . . ?
C18 C19 C20 C112 -173.0(3) . . . . ?
C18 C19 C96 C97 37.1(5) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C19 C20 C112 C113 141.1(4) . . . . ?
C19 C96 C97 Al5 -175.2(3) . . . . ?
C20 C19 C96 C97 -140.0(3) . . . . ?
C20 C21 C22 C2 178.9(3) . . . . ?
C20 C21 C22 C17 -1.2(5) . . . . ?
C20 C112 C113 Al6 -168.8(3) . . . . ?
C21 C20 C112 C113 -35.1(5) . . . . ?
C22 C2 C3 C4 68.2(3) . . . . ?
C22 C2 C3 C8 -111.8(2) . . . . ?
C22 C2 C23 C24 51.6(3) . . . . ?
C22 C17 C18 C19 -1.0(4) . . . . ?
C23 C2 C3 C4 -54.6(3) . . . . ?
C23 C2 C3 C8 125.4(2) . . . . ?
C23 C2 C22 C17 -124.7(3) . . . . ?
C23 C2 C22 C21 55.2(4) . . . . ?
C26 C9 C10 C11 -60.0(4) . . . . ?
C26 C9 C10 C15 120.3(2) . . . . ?
C29 C16 C17 C18 -57.7(4) . . . . ?
C29 C16 C17 C22 121.1(3) . . . . ?
C32 C5 C6 C7 -178.5(2) . . . . ?
C32 C5 C6 C48 5.0(4) . . . . ?
C35A Si1A C34 Si2A 37.7(3) . . . . ?
C35A Si1A C34 Al1 164.7(3) . . . . ?
C36A Si1A C34 Si2A -79.4(3) . . . . ?
C36A Si1A C34 Al1 47.5(3) . . . . ?
C37A Si1A C34 Si2A 155.76(19) . . . . ?
C37A Si1A C34 Al1 -77.3(2) . . . . ?
C38A Si2A C34 Si1A -75.7(2) . . . . ?
C38A Si2A C34 Al1 156.6(2) . . . . ?
C38B Si2B C34 Si1B -154.0(15) . . . . ?
C38B Si2B C34 Al1 85.6(15) . . . . ?
C39A Si2A C34 Si1A 167.4(2) . . . . ?
C39A Si2A C34 Al1 39.7(3) . . . . ?
C39B Si2B C34 Si1B 111(2) . . . . ?
C39B Si2B C34 Al1 -9(2) . . . . ?
C40A Si2A C34 Si1A 44.5(3) . . . . ?
C40A Si2A C34 Al1 -83.2(3) . . . . ?
C40B Si2B C34 Si1B -72(2) . . . . ?
C40B Si2B C34 Al1 167(2) . . . . ?
C45A Si4 C41 Si3A 82.8(6) . . . . ?
C45A Si4 C41 Al1 -49.9(5) . . . . ?
C45B Si4 C41 Si3B 53.7(7) . . . . ?
C45B Si4 C41 Al1 -94.7(7) . . . . ?
C46A Si4 C41 Si3A -163.1(4) . . . . ?
C46A Si4 C41 Al1 64.2(4) . . . . ?
C46B Si4 C41 Si3B 171.7(6) . . . . ?
C46B Si4 C41 Al1 23.3(6) . . . . ?
C47A Si4 C41 Si3A -44.5(4) . . . . ?
C47A Si4 C41 Al1 -177.2(4) . . . . ?
C47B Si4 C41 Si3B -69.6(7) . . . . ?
C47B Si4 C41 Al1 141.9(7) . . . . ?
C48 C6 C7 C8 174.2(2) . . . . ?
C49 Al2 C50 Si5 -46.70(17) . . . . ?
C49 Al2 C50 Si6 82.69(17) . . . . ?
C54 Si6 C50 Si5 -51.7(2) . . . . ?
C54 Si6 C50 Al2 -177.05(19) . . . . ?
C55 Si6 C50 Si5 -167.69(19) . . . . ?
C55 Si6 C50 Al2 67.0(2) . . . . ?
C56 Si6 C50 Si5 65.78(19) . . . . ?
C56 Si6 C50 Al2 -59.5(2) . . . . ?
C57 Al2 C50 Si5 130.76(14) . . . . ?
C57 Al2 C50 Si6 -99.85(17) . . . . ?
C61 Si8 C57 Si7 25.9(3) . . . . ?
C61 Si8 C57 Al2 -117.3(2) . . . . ?
C61 Si8 C57 Si7A 36.6(4) . . . . ?
C62 Si8 C57 Si7 152.8(2) . . . . ?
C62 Si8 C57 Al2 9.6(2) . . . . ?
C62 Si8 C57 Si7A 163.5(4) . . . . ?
C63 Si8 C57 Si7 -91.2(2) . . . . ?
C63 Si8 C57 Al2 125.56(19) . . . . ?
C63 Si8 C57 Si7A -80.6(4) . . . . ?
C64 C12 C13 C14 -179.1(2) . . . . ?
C64 C12 C13 C80 4.8(4) . . . . ?
C65 Al3 C66 Si9 -46.0(2) . . . . ?
C65 Al3 C66 Si10 83.12(18) . . . . ?
C67 Si9 C66 Si10 -42.1(2) . . . . ?
C67 Si9 C66 Al3 84.11(18) . . . . ?
C68 Si9 C66 Si10 -162.4(2) . . . . ?
C68 Si9 C66 Al3 -36.3(3) . . . . ?
C69 Si9 C66 Si10 85.6(2) . . . . ?
C69 Si9 C66 Al3 -148.22(18) . . . . ?
C73 Al3 C66 Si9 130.80(15) . . . . ?
C73 Al3 C66 Si10 -100.05(18) . . . . ?
C77 Si11 C73 Si12 26.2(2) . . . . ?
C77 Si11 C73 Al3 -117.96(19) . . . . ?
C78 Si11 C73 Si12 -93.9(2) . . . . ?
C78 Si11 C73 Al3 122.0(2) . . . . ?
C79 Si11 C73 Si12 151.12(16) . . . . ?
C79 Si11 C73 Al3 6.9(2) . . . . ?
C80 C13 C14 C15 174.0(2) . . . . ?
C83 Si13 C82 Si14 -39.71(18) . . . . ?
C83 Si13 C82 Al4 97.31(16) . . . . ?
C84 Si13 C82 Si14 -162.44(13) . . . . ?
C84 Si13 C82 Al4 -25.43(16) . . . . ?
C85 Si13 C82 Si14 78.96(19) . . . . ?
C85 Si13 C82 Al4 -144.02(16) . . . . ?
C90 Si15 C89 Si16 -174.0(2) . . . . ?
C90 Si15 C89 Al4 -43.3(2) . . . . ?
C91 Si15 C89 Si16 71.0(3) . . . . ?
C91 Si15 C89 Al4 -158.3(2) . . . . ?
C92 Si15 C89 Si16 -60.9(3) . . . . ?
C92 Si15 C89 Al4 69.8(2) . . . . ?
C93A Si16 C89 Si15 -35.7(3) . . . . ?
C93A Si16 C89 Al4 -170.7(3) . . . . ?
C93B Si16 C89 Si15 -83.4(8) . . . . ?
C93B Si16 C89 Al4 141.7(8) . . . . ?
C94A Si16 C89 Si15 89.8(3) . . . . ?
C94A Si16 C89 Al4 -45.1(3) . . . . ?
C94B Si16 C89 Si15 50.6(7) . . . . ?
C94B Si16 C89 Al4 -84.3(7) . . . . ?
C95A Si16 C89 Si15 -146.7(3) . . . . ?
C95A Si16 C89 Al4 78.4(3) . . . . ?
C95B Si16 C89 Si15 152.1(7) . . . . ?
C95B Si16 C89 Al4 17.2(7) . . . . ?
C96 C19 C20 C21 179.9(3) . . . . ?
C96 C19 C20 C112 3.8(5) . . . . ?
C98 Al5 C97 C96 -169.7(3) . . . . ?
C98B Al5 C97 C96 161.0(5) . . . . ?
C99 Si17 C98 Si18 166.3(4) . . . . ?
C99 Si17 C98 Al5 -54.6(4) . . . . ?
C100 Si17 C98 Si18 -84.2(6) . . . . ?
C100 Si17 C98 Al5 54.9(6) . . . . ?
C101 Si17 C98 Si18 38.6(5) . . . . ?
C101 Si17 C98 Al5 177.7(4) . . . . ?
C105 Al5 C97 C96 1.7(4) . . . . ?
C112 C20 C21 C22 175.0(3) . . . . ?
C114 Al6 C113 C112 141.2(3) . . . . ?
C118 Si22 C114 Si21 -37.28(19) . . . . ?
C118 Si22 C114 Al6 -170.76(14) . . . . ?
C119 Si22 C114 Si21 -157.0(2) . . . . ?
C119 Si22 C114 Al6 69.6(2) . . . . ?
C120 Si22 C114 Si21 88.1(2) . . . . ?
C120 Si22 C114 Al6 -45.4(2) . . . . ?
C121 Al6 C113 C112 -35.1(4) . . . . ?
C125 Si24 C121 Si23 178.98(16) . . . . ?
C125 Si24 C121 Al6 -43.8(2) . . . . ?
C126 Si24 C121 Si23 58.8(3) . . . . ?
C126 Si24 C121 Al6 -164.0(3) . . . . ?
C127 Si24 C121 Si23 -59.8(2) . . . . ?
C127 Si24 C121 Al6 77.4(2) . . . . ?
C128 Si25 C98B Si26 -37.9(7) . . . . ?
C128 Si25 C98B Al5 91.6(8) . . . . ?
C129 Si25 C98B Si26 -165.1(5) . . . . ?
C129 Si25 C98B Al5 -35.6(8) . . . . ?
C130 Si25 C98B Si26 78.6(8) . . . . ?
C130 Si25 C98B Al5 -151.9(7) . . . . ?
C137 Si28 C105 Si27 85.1(7) . . . . ?
C137 Si28 C105 Al5 -118.5(6) . . . . ?
C138 Si28 C105 Si27 -44.8(7) . . . . ?
C138 Si28 C105 Al5 111.7(7) . . . . ?
C139 Si28 C105 Si27 -179.9(6) . . . . ?
C139 Si28 C105 Al5 -23.5(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.269 0.250 0.019 2473.5 496.3 '10 toluene'
2 -0.005 0.300 0.668 10.2 0.0 ?
3 0.005 0.300 0.832 10.2 0.0 ?
4 0.000 0.500 0.000 200.1 47.9 '1 toluene'
5 0.000 0.500 0.500 200.1 47.9 '1 toluene'
6 0.000 0.476 0.250 162.5 41.5 '1 toluene'
7 0.000 0.524 0.750 162.5 41.6 '1 toluene'
8 -0.005 0.700 0.168 10.2 0.0 ?
9 0.005 0.700 0.332 10.2 0.0 ?
10 -0.414 0.750 -0.164 2473.5 495.7 '10 toluene'
11 0.105 0.327 0.056 12.1 0.0 ?
12 0.105 0.673 0.556 12.1 0.0 ?
13 0.250 0.250 0.500 263.8 50.6 '1 toluene'
14 0.250 0.750 0.000 263.8 50.6 '1 toluene'
15 0.395 0.173 0.944 12.1 0.0 ?
16 0.395 0.827 0.444 12.1 0.0 ?
17 0.500 0.024 0.750 162.5 41.5 '1 toluene'
18 0.500 0.976 0.250 162.5 41.4 '1 toluene'
19 0.500 0.000 0.500 200.1 47.9 '1 toluene'
20 0.500 0.000 0.000 200.1 47.9 '1 toluene'
21 0.495 0.200 0.168 10.2 0.0 ?
22 0.495 0.800 0.668 10.2 0.0 ?
23 0.505 0.200 0.332 10.2 0.0 ?
24 0.505 0.800 0.832 10.2 0.0 ?
25 0.605 0.173 0.556 12.1 0.0 ?
26 0.605 0.827 0.056 12.1 0.0 ?
27 0.750 0.250 0.000 263.8 50.6 '1 toluene'
28 0.750 0.750 0.500 263.8 50.6 '1 toluene'
29 0.895 0.327 0.444 12.1 0.0 ?
30 0.895 0.673 0.944 12.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-11-21
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT334_7                   
;
PROBLEM: Small <C-C> Benzene Dist.   C17      -C22      .       1.34 Ang.  
RESPONSE: Due to steric overload of the groups attached to the benzene ring.
;
_vrf_PLAT369_7                   
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C6       - C48      .       1.58 Ang.  
RESPONSE: pi system not in plane (Torsion C5-C6-C89-C49 132.7(3) deg.
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 2325786'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

# was franke27

_audit_creation_date             2023-12-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
maurice.franke@uni-bielefeld.de
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C127 H256 Al6 Si24, 2(C6 H14)'
_chemical_formula_sum            'C139 H284 Al6 Si24'
_chemical_formula_weight         2791.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C127 H256 Al6 Si24'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4659(5)
_cell_length_b                   21.6812(6)
_cell_length_c                   26.9593(8)
_cell_angle_alpha                105.168(2)
_cell_angle_beta                 93.414(2)
_cell_angle_gamma                105.343(2)
_cell_volume                     9410.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31746
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.3310
_cell_measurement_theta_min      3.6270
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.0962
2 1 -2 0.1145
1 0 0 0.0975
-1 0 0 0.0905
-2 -1 0 0.0801
1 2 -2 0.1264
-1 -2 2 0.0916
1 2 0 0.0772
-1 2 -2 0.1628
0 1 0 0.0496
0 -1 0 0.0315
0 -2 -1 0.0577
1 -2 0 0.0655
-1 2 0 0.0883
0 1 1 0.0898
0 -1 -2 0.1005
-2 2 1 0.1071
1 -1 -1 0.1006
0 0 -1 0.1247
-1 0 1 0.0982

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
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
-0.0001 -0.9980 2.0003 -0.0393 0.0067 0.0396
2.0016 0.9977 -2.0002 0.1024 -0.0074 0.0175
1.0008 -0.0001 0.0001 0.0316 -0.0004 0.0285
-1.0008 0.0001 -0.0001 -0.0316 0.0004 -0.0285
-2.0026 -0.9991 0.0000 -0.0814 -0.0293 -0.0527
1.0019 1.9972 -2.0004 0.0891 0.0230 -0.0154
-1.0019 -1.9972 2.0004 -0.0891 -0.0230 0.0154
1.0030 1.9987 -0.0002 0.0681 0.0597 0.0198
-0.9996 1.9975 -2.0005 0.0260 0.0237 -0.0725
0.0011 0.9994 -0.0002 0.0183 0.0300 -0.0044
-0.0011 -0.9994 0.0002 -0.0183 -0.0300 0.0044
-0.0027 -1.9995 -0.9998 -0.0260 -0.0784 -0.0088
0.9986 -1.9989 0.0003 -0.0050 -0.0604 0.0373
-0.9986 1.9989 -0.0003 0.0050 0.0604 -0.0373
0.0016 1.0001 0.9999 0.0077 0.0484 0.0132
-0.0021 -1.0008 -2.0000 0.0028 -0.0668 -0.0308
-1.9988 1.9998 0.9997 -0.0371 0.0792 -0.0483
0.9992 -1.0002 -0.9999 0.0238 -0.0488 0.0153
-0.0005 -0.0007 -1.0001 0.0105 -0.0184 -0.0176
-1.0003 0.0009 1.0000 -0.0421 0.0187 -0.0109

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            158906
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.301
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  -6.00   1.00   50.00    --  -17.70 -67.00-126.00   79
  2  ω    -44.00  53.00   1.00   50.00    --  -17.70  67.00   7.00   97
  3  ω    -49.00 -11.00   1.00   50.00    --   18.33 -67.00-126.00   38
  4  ω     -7.00  89.00   1.00   50.00    --   18.33  67.00   7.00   96
  5  ω    -88.00 -17.00   1.00   50.00    --  -17.70 148.00 105.31   71
  6  ω    -93.00 -44.00   1.00   50.00    --  -17.70 155.00 -12.68   49
  7  ω    -84.00   2.00   1.00   50.00    --  -17.70 -38.00  90.00   86
  8  ω    -45.00  41.00   1.00   50.00    --   18.33 -38.00  90.00   86
  9  ω    -39.00  50.00   1.00   50.00    --   18.33 -77.00 -90.00   89
 10  ω     -6.00  42.00   1.00   50.00    --   18.33  77.00 120.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0315292000
_diffrn_orient_matrix_UB_12      0.0182315000
_diffrn_orient_matrix_UB_13      -0.0105682000
_diffrn_orient_matrix_UB_21      -0.0003575000
_diffrn_orient_matrix_UB_22      0.0300525000
_diffrn_orient_matrix_UB_23      0.0183466000
_diffrn_orient_matrix_UB_31      0.0285264000
_diffrn_orient_matrix_UB_32      -0.0044177000
_diffrn_orient_matrix_UB_33      0.0175871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24611
_reflns_number_total             34364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.944
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1947
_refine_ls_number_reflns         34364
_refine_ls_number_restraints     1907
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.060
_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)+(0.0557P)²+22.8162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1872
_refine_special_details          
'Disorder of some parts of the molecule over two sites; ratio: 63 (labelled "A"):37 (labelled "B"). Disorder of one hexane molecule over two sites; ratio: 75 (C128-C133):25 (C140-C145).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C128-C129 \\sim C140-C141
 with sigma of 0.02
 C129-C130 \\sim C141-C142
 with sigma of 0.02
 C130-C131 \\sim C142-C143
 with sigma of 0.02
 C131-C132 \\sim C143-C144
 with sigma of 0.02
 C132-C133 \\sim C144-C145
 with sigma of 0.02
 C128-C130 \\sim C140-C142
 with sigma of 0.04
 C129-C131 \\sim C141-C143
 with sigma of 0.04
 C130-C132 \\sim C142-C144
 with sigma of 0.04
 C131-C133 \\sim C143-C145
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim C140 \\sim
C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 Si1A, Si1B, C35A, C35B, C36A, C36B, C37A, C153
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si3A, Si3B, Si4A, Si4B, C42A, C42B, C43A, C43B, C44A, C44B, C45A, C45B, C46A,
 C46B, C47A, C47B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si2B, C38A, C38B, C39A, C40A, C40B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23, C24A, C24B, C25A, C25B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si8A, Si8B, C61A, C61B, C62A, C62B, C63A, C63B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si7A, Si7B, C58A, C58B, C59A, C59B, C60A, C60B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si2A, C38A, C39B, C40A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si2B, C38B, C39A, C40B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si9B, C67B, C68B, C69B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si9A, C67A, C68A, C69A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C128, C129, C130, C131, C132, C133, C140, C141, C142, C143, C144, C145
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Si1B)=Sof(Si2B)=Sof(Si3B)=Sof(Si4B)=Sof(Si7B)=Sof(Si8B)=Sof(Si9B)=
 Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(H34A)=Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=
 Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40B)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(H41A)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=
 Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44B)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46B)=Sof(H46D)=
 Sof(H46E)=Sof(H46F)=Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(H57A)=
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61B)=Sof(H61D)=
 Sof(H61E)=Sof(H61F)=Sof(C62B)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63B)=
 Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(H66A)=Sof(C67B)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69B)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C153)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(1)
 Sof(Si1A)=Sof(Si2A)=Sof(Si3A)=Sof(Si4A)=Sof(Si7A)=Sof(Si8A)=Sof(Si9A)=
 Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(H25C)=Sof(H34)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36A)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(H41)=Sof(C42A)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44A)=
 Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47A)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=Sof(H57)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61A)=
 Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(H66)=Sof(C67A)=Sof(H67A)=Sof(H67B)=
 Sof(H67C)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69A)=Sof(H69A)=
 Sof(H69B)=Sof(H69C)=FVAR(1)
 Sof(C140)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C141)=Sof(H14D)=Sof(H14E)=
 Sof(C142)=Sof(H14F)=Sof(H14G)=Sof(C143)=Sof(H14H)=Sof(H14I)=Sof(C144)=
 Sof(H14J)=Sof(H14K)=Sof(C145)=Sof(H14L)=Sof(H14M)=Sof(H14N)=1-FVAR(2)
 Sof(C128)=Sof(H12V)=Sof(H12W)=Sof(H12X)=Sof(C129)=Sof(H12Y)=Sof(HB)=Sof(C130)=
 Sof(H13A)=Sof(H13B)=Sof(C131)=Sof(H13C)=Sof(H13D)=Sof(C132)=Sof(H13E)=
 Sof(H13F)=Sof(C133)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C34(H34), C34(H34A), C41(H41), C41(H41A), C50(H50), C57(H57),
 C57(H57A), C66(H66), C66(H66A), C73(H73), C82(H82), C89(H89), C98(H98),
 C105(H105), C114(H114), C121(H121)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C23(H23C,H23D), C24A(H24A,H24B), C24B(H24C,H24D), C26(H26A,
 H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C129(H12Y,HB),
 C130(H13A,H13B), C131(H13C,H13D), C132(H13E,H13F), C135(H13M,H13N), C136(H13O,
 H13P), C137(H13Q,H13R), C138(H13S,H13T), C141(H14D,H14E), C142(H14F,H14G),
 C143(H14H,H14I), C144(H14J,H14K)
6.c Me refined with riding coordinates:
 C128(H12V,H12W,H12X), C133(H13G,H13H,H13I), C140(H14A,H14B,H14C), C145(H14L,
 H14M,H14N)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C18(H18), C21(H21)
6.e Idealised Me refined as rotating group:
 C25A(H25A,H25B,H25C), C25B(H25D,H25E,H25F), C28(H28A,H28B,H28C), C31(H31A,
 H31B,H31C), C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C36A(H36A,H36B,H36C),
 C36B(H36D,H36E,H36F), C37A(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C38B(H38D,
 H38E,H38F), C39A(H39A,H39B,H39C), C39B(H39D,H39E,H39F), C40A(H40A,H40B,H40C),
 C40B(H40D,H40E,H40F), C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F), C43A(H43A,
 H43B,H43C), C43B(H43D,H43E,H43F), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F),
 C45A(H45A,H45B,H45C), C45B(H45D,H45E,H45F), C46A(H46A,H46B,H46C), C46B(H46D,
 H46E,H46F), C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C58A(H58A,H58B,H58C), C58B(H58D,H58E,H58F),
 C59A(H59A,H59B,H59C), C59B(H59D,H59E,H59F), C60A(H60A,H60B,H60C), C60B(H60D,
 H60E,H60F), C61A(H61A,H61B,H61C), C61B(H61D,H61E,H61F), C62A(H62A,H62B,H62C),
 C62B(H62D,H62E,H62F), C63A(H63A,H63B,H63C), C63B(H63D,H63E,H63F), C67A(H67A,
 H67B,H67C), C67B(H67D,H67E,H67F), C68A(H68A,H68B,H68C), C68B(H68D,H68E,H68F),
 C69A(H69A,H69B,H69C), C69B(H69D,H69E,H69F), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C),
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,
 H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,
 H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C),
 C95(H95A,H95B,H95C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C101(H10D,H10E,
 H10F), C102(H10G,H10H,H10I), C103(H10J,H10K,H10L), C104(H10M,H10N,H10O),
 C106(H10P,H10Q,H10R), C107(H10S,H10T,H10U), C108(H10V,H10W,H10X), C109(H10Y,H,
 HA), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C115(H11G,H11H,H11I),
 C116(H11J,H11K,H11L), C117(H11M,H11N,H11O), C118(H11P,H11Q,H11R), C119(H11S,
 H11T,H11U), C120(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I),
 C124(H12J,H12K,H12L), C125(H12M,H12N,H12O), C126(H12P,H12Q,H12R), C127(H12S,
 H12T,H12U), C153(H15A,H15B,H15C), C134(H13J,H13K,H13L), C139(H13U,H13V,H13W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si1A Si 0.42025(11) 0.81115(10) 0.28344(7) 0.0332(5) Uani 0.6255(19) 1 d . U P
A 1
Si1B Si 0.4078(2) 0.75825(19) 0.29776(12) 0.0429(9) Uani 0.3745(19) 1 d . U P A
2
Si2A Si 0.2408(3) 0.7245(3) 0.2831(2) 0.0393(11) Uani 0.6255(19) 1 d . U P A 1
Si2B Si 0.2197(5) 0.7257(5) 0.2713(3) 0.0344(16) Uani 0.3745(19) 1 d . U P A 2
Si3A Si 0.40266(15) 0.74785(19) 0.08025(10) 0.0766(9) Uani 0.6255(19) 1 d . U P
A 1
Si3B Si 0.4254(2) 0.82740(19) 0.13117(15) 0.0483(10) Uani 0.3745(19) 1 d . U P
A 2
Si4A Si 0.22617(12) 0.75561(12) 0.09257(7) 0.0415(5) Uani 0.6255(19) 1 d . U P
A 1
Si4B Si 0.2668(2) 0.71579(18) 0.06631(12) 0.0375(8) Uani 0.3745(19) 1 d . U P A
2
Si5 Si -0.01276(8) 0.41056(9) 0.22271(5) 0.0547(4) Uani 1 1 d . U . . .
Si6 Si -0.06768(7) 0.47609(6) 0.13825(5) 0.0353(3) Uani 1 1 d . U . . .
Si7A Si 0.0327(3) 0.2322(2) 0.07021(15) 0.0541(10) Uani 0.6255(19) 1 d . U P A
1
Si7B Si 0.0492(4) 0.2349(4) 0.0514(2) 0.0495(15) Uani 0.3745(19) 1 d . U P A 2
Si8A Si 0.0693(2) 0.32763(16) -0.00258(14) 0.0387(7) Uani 0.6255(19) 1 d . U P
A 1
Si8B Si 0.0941(4) 0.3568(3) 0.0022(2) 0.0488(14) Uani 0.3745(19) 1 d . U P A 2
Si9A Si 0.0573(4) 0.0621(3) 0.19066(18) 0.0424(10) Uani 0.6255(19) 1 d . U P A
1
Si9B Si 0.0484(6) 0.0752(6) 0.2095(3) 0.062(2) Uani 0.3745(19) 1 d . U P A 2
Si10 Si 0.19530(11) 0.02106(8) 0.13787(6) 0.0659(5) Uani 1 1 d . U . . .
Si11 Si 0.29288(8) 0.02586(7) 0.33117(5) 0.0432(3) Uani 1 1 d . U . . .
Si12 Si 0.24648(8) 0.16041(7) 0.37862(5) 0.0443(3) Uani 1 1 d . U . . .
Si13 Si 0.61232(7) 0.10700(6) 0.44607(4) 0.0308(3) Uani 1 1 d . U . . .
Si14 Si 0.58067(7) 0.24948(6) 0.48302(4) 0.0301(3) Uani 1 1 d . U . . .
Si15 Si 0.69957(8) 0.14160(6) 0.26922(5) 0.0357(3) Uani 1 1 d . U . . .
Si16 Si 0.79691(6) 0.27230(6) 0.35914(4) 0.0307(3) Uani 1 1 d . U . . .
Si17 Si 0.66711(7) 0.58296(7) 0.48565(5) 0.0401(3) Uani 1 1 d . U . . .
Si18 Si 0.81289(8) 0.54756(6) 0.53981(4) 0.0354(3) Uani 1 1 d . U . . .
Si19 Si 1.00333(6) 0.61427(6) 0.40244(4) 0.0282(2) Uani 1 1 d . U . . .
Si20 Si 0.97282(6) 0.74478(5) 0.47714(4) 0.0269(2) Uani 1 1 d . U . . .
Si21 Si 0.71721(9) 0.87381(6) 0.39085(5) 0.0428(3) Uani 1 1 d . U . . .
Si22 Si 0.89220(8) 0.96855(6) 0.39426(5) 0.0428(3) Uani 1 1 d . U . . .
Si23 Si 0.93532(7) 0.80106(6) 0.23693(5) 0.0408(3) Uani 1 1 d . U . . .
Si24 Si 0.78073(8) 0.83119(6) 0.19168(5) 0.0373(3) Uani 1 1 d . U . . .
Al1 Al 0.32133(7) 0.72315(6) 0.18012(4) 0.0282(3) Uani 1 1 d . U . . .
Al2 Al 0.04566(7) 0.38329(6) 0.11419(4) 0.0280(3) Uani 1 1 d . U . . .
Al3 Al 0.22334(7) 0.09364(6) 0.25803(5) 0.0355(3) Uani 1 1 d . U . . .
Al4 Al 0.61793(7) 0.19592(6) 0.36667(4) 0.0239(2) Uani 1 1 d . U . . .
Al5 Al 0.84123(7) 0.61280(5) 0.45021(4) 0.0237(2) Uani 1 1 d . U . . .
Al6 Al 0.81493(7) 0.82117(5) 0.31001(4) 0.0251(3) Uani 1 1 d . U . . .
C1 C 0.5562(2) 0.39530(18) 0.12667(14) 0.0266(8) Uani 1 1 d . U . . .
H1 H 0.575129 0.376898 0.093175 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5634(2) 0.47120(19) 0.13584(15) 0.0304(9) Uani 1 1 d . U . . .
C3 C 0.4785(2) 0.47385(19) 0.14256(14) 0.0289(9) Uani 1 1 d . U . . .
C4 C 0.4499(3) 0.5294(2) 0.15048(16) 0.0353(10) Uani 1 1 d . U . . .
H4 H 0.486490 0.572238 0.155091 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3691(3) 0.5232(2) 0.15174(16) 0.0357(10) Uani 1 1 d . U . . .
C6 C 0.3146(2) 0.4591(2) 0.14637(15) 0.0319(9) Uani 1 1 d . U . . .
C7 C 0.3446(2) 0.4041(2) 0.13975(14) 0.0301(9) Uani 1 1 d . U . . .
H7 H 0.309006 0.361285 0.136706 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4253(2) 0.41116(19) 0.13759(14) 0.0277(8) Uani 1 1 d . U . . .
C9 C 0.4663(2) 0.35638(18) 0.12651(14) 0.0263(8) Uani 1 1 d . U . . .
C10 C 0.4702(2) 0.32568(18) 0.17099(14) 0.0251(8) Uani 1 1 d . U . . .
C11 C 0.4081(2) 0.28251(19) 0.18553(15) 0.0277(8) Uani 1 1 d . U . . .
H11 H 0.355118 0.271004 0.168198 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4234(2) 0.25557(18) 0.22602(15) 0.0262(8) Uani 1 1 d . U . . .
C13 C 0.5022(2) 0.27440(18) 0.25227(14) 0.0235(8) Uani 1 1 d . U . . .
C14 C 0.5637(2) 0.31883(18) 0.23732(14) 0.0227(8) Uani 1 1 d . U . . .
H14 H 0.616559 0.332163 0.255223 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5481(2) 0.34355(17) 0.19665(13) 0.0214(7) Uani 1 1 d . U . . .
C16 C 0.6077(2) 0.38805(18) 0.17343(13) 0.0227(8) Uani 1 1 d . U . . .
C17 C 0.6401(2) 0.45954(18) 0.20881(14) 0.0230(8) Uani 1 1 d . U . . .
C18 C 0.6855(2) 0.48071(18) 0.25732(14) 0.0234(8) Uani 1 1 d . U . . .
H18 H 0.697414 0.448897 0.272589 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7140(2) 0.54911(18) 0.28397(14) 0.0233(8) Uani 1 1 d . U . . .
C20 C 0.6993(2) 0.59590(19) 0.25967(15) 0.0268(8) Uani 1 1 d . U . . .
C21 C 0.6506(2) 0.57341(19) 0.21155(15) 0.0292(9) Uani 1 1 d . U . . .
H21 H 0.638359 0.604682 0.195798 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6201(2) 0.50511(19) 0.18676(14) 0.0262(8) Uani 1 1 d . U . . .
C23 C 0.5917(3) 0.4992(2) 0.09121(17) 0.0425(11) Uani 1 1 d . U . . .
H23A H 0.552373 0.473765 0.059758 0.051 Uiso 0.6255(19) 1 calc R U P A 1
H23B H 0.590028 0.546019 0.099869 0.051 Uiso 0.6255(19) 1 calc R U P A 1
H23C H 0.583119 0.543855 0.098882 0.051 Uiso 0.3745(19) 1 calc R U P A 2
H23D H 0.650461 0.506818 0.094663 0.051 Uiso 0.3745(19) 1 calc R U P A 2
C24A C 0.6707(4) 0.4981(3) 0.0782(3) 0.0306(14) Uani 0.6255(19) 1 d . U P A 1
H24A H 0.674465 0.451916 0.070720 0.037 Uiso 0.6255(19) 1 calc R U P A 1
H24B H 0.711483 0.526410 0.108237 0.037 Uiso 0.6255(19) 1 calc R U P A 1
C24B C 0.5633(9) 0.4681(8) 0.0385(5) 0.062(3) Uani 0.3745(19) 1 d . U P A 2
H24C H 0.506347 0.466822 0.032480 0.074 Uiso 0.3745(19) 1 calc R U P A 2
H24D H 0.565246 0.421356 0.030259 0.074 Uiso 0.3745(19) 1 calc R U P A 2
C25A C 0.6887(5) 0.5239(5) 0.0305(4) 0.066(3) Uani 0.6255(19) 1 d . U P A 1
H25A H 0.649340 0.495187 0.000392 0.098 Uiso 0.6255(19) 1 calc R U P A 1
H25B H 0.742665 0.522933 0.022996 0.098 Uiso 0.6255(19) 1 calc R U P A 1
H25C H 0.685449 0.569751 0.037841 0.098 Uiso 0.6255(19) 1 calc R U P A 1
C25B C 0.6115(12) 0.5030(10) -0.0019(7) 0.094(5) Uani 0.3745(19) 1 d . U P A 2
H25D H 0.589447 0.475927 -0.037591 0.141 Uiso 0.3745(19) 1 calc R U P A 2
H25E H 0.668464 0.506195 0.004364 0.141 Uiso 0.3745(19) 1 calc R U P A 2
H25F H 0.605533 0.547886 0.003347 0.141 Uiso 0.3745(19) 1 calc R U P A 2
C26 C 0.4258(2) 0.3017(2) 0.07531(15) 0.0344(9) Uani 1 1 d . U . . .
H26A H 0.458680 0.270489 0.067221 0.041 Uiso 1 1 calc R U . . .
H26B H 0.372891 0.276106 0.081265 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4135(3) 0.3247(3) 0.02912(18) 0.0510(12) Uani 1 1 d . U . . .
H27A H 0.466098 0.344647 0.019339 0.061 Uiso 1 1 calc R U . . .
H27B H 0.385475 0.359550 0.037540 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3634(3) 0.2660(3) -0.0170(2) 0.0710(17) Uani 1 1 d . U . . .
H28A H 0.358026 0.281795 -0.047513 0.106 Uiso 1 1 calc R U . . .
H28B H 0.310136 0.247985 -0.008013 0.106 Uiso 1 1 calc R U . . .
H28C H 0.390326 0.230913 -0.024605 0.106 Uiso 1 1 calc R U . . .
C29 C 0.6777(2) 0.35989(19) 0.15811(14) 0.0267(8) Uani 1 1 d . U . . .
H29A H 0.712318 0.389332 0.140675 0.032 Uiso 1 1 calc R U . . .
H29B H 0.710157 0.362024 0.190246 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6548(3) 0.2881(2) 0.12251(16) 0.0343(9) Uani 1 1 d . U . . .
H30A H 0.620855 0.258008 0.139732 0.041 Uiso 1 1 calc R U . . .
H30B H 0.622768 0.285387 0.090011 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7273(3) 0.2648(2) 0.10942(17) 0.0432(11) Uani 1 1 d . U . . .
H31A H 0.709771 0.218959 0.086441 0.065 Uiso 1 1 calc R U . . .
H31B H 0.758346 0.266247 0.141396 0.065 Uiso 1 1 calc R U . . .
H31C H 0.760685 0.294149 0.091938 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3420(3) 0.5819(2) 0.15814(17) 0.0406(10) Uani 1 1 d . U . . .
C33 C 0.3261(3) 0.6335(2) 0.16330(18) 0.0454(11) Uani 1 1 d . U . . .
C34 C 0.3167(3) 0.7685(2) 0.25135(16) 0.0404(10) Uani 1 1 d . U . . .
H34 H 0.296545 0.806474 0.247928 0.048 Uiso 0.6255(19) 1 calc R U P A 1
H34A H 0.321713 0.816728 0.255817 0.048 Uiso 0.3745(19) 1 calc R U P A 2
C35A C 0.4689(5) 0.8835(4) 0.2587(3) 0.051(2) Uani 0.6255(19) 1 d . U P A 1
H35A H 0.471982 0.867149 0.221591 0.076 Uiso 0.6255(19) 1 calc R U P A 1
H35B H 0.523001 0.906066 0.277599 0.076 Uiso 0.6255(19) 1 calc R U P A 1
H35C H 0.436927 0.915109 0.263993 0.076 Uiso 0.6255(19) 1 calc R U P A 1
C35B C 0.491(2) 0.752(2) 0.2588(12) 0.055(7) Uani 0.3745(19) 1 d . U P A 2
H35D H 0.474700 0.708816 0.231612 0.082 Uiso 0.3745(19) 1 calc R U P A 2
H35E H 0.538386 0.754463 0.281368 0.082 Uiso 0.3745(19) 1 calc R U P A 2
H35F H 0.502966 0.788250 0.242819 0.082 Uiso 0.3745(19) 1 calc R U P A 2
C36A C 0.4778(12) 0.7450(10) 0.2695(7) 0.046(4) Uani 0.6255(19) 1 d . U P A 1
H36A H 0.442807 0.702002 0.270671 0.069 Uiso 0.6255(19) 1 calc R U P A 1
H36B H 0.525160 0.759095 0.295668 0.069 Uiso 0.6255(19) 1 calc R U P A 1
H36C H 0.494603 0.740364 0.234969 0.069 Uiso 0.6255(19) 1 calc R U P A 1
C36B C 0.3839(10) 0.6927(8) 0.3307(6) 0.064(4) Uani 0.3745(19) 1 d . U P A 2
H36D H 0.340644 0.698349 0.351455 0.097 Uiso 0.3745(19) 1 calc R U P A 2
H36E H 0.431575 0.696034 0.353530 0.097 Uiso 0.3745(19) 1 calc R U P A 2
H36F H 0.366698 0.648784 0.304846 0.097 Uiso 0.3745(19) 1 calc R U P A 2
C37A C 0.4273(13) 0.8419(13) 0.3561(7) 0.050(4) Uani 0.6255(19) 1 d . U P A 1
H37A H 0.395057 0.872914 0.365280 0.076 Uiso 0.6255(19) 1 calc R U P A 1
H37B H 0.483399 0.864982 0.371171 0.076 Uiso 0.6255(19) 1 calc R U P A 1
H37C H 0.407256 0.803899 0.369831 0.076 Uiso 0.6255(19) 1 calc R U P A 1
C38A C 0.2762(5) 0.6592(4) 0.3021(3) 0.056(2) Uani 0.6255(19) 1 d . U P A 1
H38A H 0.289758 0.630266 0.271505 0.085 Uiso 0.6255(19) 1 calc R U P A 1
H38B H 0.233647 0.632418 0.316364 0.085 Uiso 0.6255(19) 1 calc R U P A 1
H38C H 0.323718 0.680487 0.328325 0.085 Uiso 0.6255(19) 1 calc R U P A 1
C38B C 0.1924(8) 0.6352(6) 0.2662(5) 0.048(3) Uani 0.3745(19) 1 d . U P A 2
H38D H 0.204963 0.610705 0.233213 0.072 Uiso 0.3745(19) 1 calc R U P A 2
H38E H 0.134945 0.618750 0.267839 0.072 Uiso 0.3745(19) 1 calc R U P A 2
H38F H 0.222996 0.628381 0.295008 0.072 Uiso 0.3745(19) 1 calc R U P A 2
C39A C 0.2155(14) 0.7812(10) 0.3432(7) 0.039(4) Uani 0.6255(19) 1 d . U P A 1
H39A H 0.264522 0.805736 0.367691 0.058 Uiso 0.6255(19) 1 calc R U P A 1
H39B H 0.177172 0.754016 0.359758 0.058 Uiso 0.6255(19) 1 calc R U P A 1
H39C H 0.191801 0.812999 0.332859 0.058 Uiso 0.6255(19) 1 calc R U P A 1
C39B C 0.207(2) 0.7692(18) 0.3349(13) 0.036(5) Uani 0.3745(19) 1 d . U P A 2
H39D H 0.240472 0.759605 0.360767 0.054 Uiso 0.3745(19) 1 calc R U P A 2
H39E H 0.150643 0.754447 0.339840 0.054 Uiso 0.3745(19) 1 calc R U P A 2
H39F H 0.223026 0.817310 0.339126 0.054 Uiso 0.3745(19) 1 calc R U P A 2
C40A C 0.1440(5) 0.6834(4) 0.2373(3) 0.053(2) Uani 0.6255(19) 1 d . U P A 1
H40A H 0.124742 0.717666 0.227420 0.079 Uiso 0.6255(19) 1 calc R U P A 1
H40B H 0.103771 0.658984 0.254566 0.079 Uiso 0.6255(19) 1 calc R U P A 1
H40C H 0.153056 0.652287 0.206227 0.079 Uiso 0.6255(19) 1 calc R U P A 1
C40B C 0.1446(7) 0.7349(7) 0.2216(5) 0.045(3) Uani 0.3745(19) 1 d . U P A 2
H40D H 0.152577 0.782355 0.225003 0.067 Uiso 0.3745(19) 1 calc R U P A 2
H40E H 0.089983 0.714773 0.227560 0.067 Uiso 0.3745(19) 1 calc R U P A 2
H40F H 0.152547 0.712204 0.186588 0.067 Uiso 0.3745(19) 1 calc R U P A 2
C41 C 0.3271(3) 0.7675(3) 0.12579(17) 0.0431(10) Uani 1 1 d . U . . .
H41 H 0.348379 0.816362 0.144099 0.052 Uiso 0.6255(19) 1 calc R U P A 1
H41A H 0.294492 0.798630 0.138138 0.052 Uiso 0.3745(19) 1 calc R U P A 2
C42A C 0.4918(7) 0.7401(8) 0.1177(4) 0.090(3) Uani 0.6255(19) 1 d . U P A 1
H42A H 0.501811 0.771041 0.152787 0.134 Uiso 0.6255(19) 1 calc R U P A 1
H42B H 0.538859 0.750862 0.100110 0.134 Uiso 0.6255(19) 1 calc R U P A 1
H42C H 0.481188 0.694219 0.119927 0.134 Uiso 0.6255(19) 1 calc R U P A 1
C42B C 0.4558(10) 0.8933(8) 0.1959(6) 0.073(4) Uani 0.3745(19) 1 d . U P A 2
H42D H 0.425402 0.925626 0.197527 0.109 Uiso 0.3745(19) 1 calc R U P A 2
H42E H 0.513291 0.916296 0.200087 0.109 Uiso 0.3745(19) 1 calc R U P A 2
H42F H 0.444668 0.872192 0.223738 0.109 Uiso 0.3745(19) 1 calc R U P A 2
C43A C 0.3610(8) 0.6685(9) 0.0303(6) 0.099(4) Uani 0.6255(19) 1 d . U P A 1
H43A H 0.348648 0.632138 0.046484 0.149 Uiso 0.6255(19) 1 calc R U P A 1
H43B H 0.400045 0.661629 0.006325 0.149 Uiso 0.6255(19) 1 calc R U P A 1
H43C H 0.311784 0.668977 0.011086 0.149 Uiso 0.6255(19) 1 calc R U P A 1
C43B C 0.5012(13) 0.7808(10) 0.1228(8) 0.067(4) Uani 0.3745(19) 1 d . U P A 2
H43D H 0.496635 0.753748 0.147048 0.100 Uiso 0.3745(19) 1 calc R U P A 2
H43E H 0.555058 0.812451 0.129697 0.100 Uiso 0.3745(19) 1 calc R U P A 2
H43F H 0.492031 0.751522 0.087116 0.100 Uiso 0.3745(19) 1 calc R U P A 2
C44A C 0.4376(8) 0.8147(8) 0.0467(5) 0.115(3) Uani 0.6255(19) 1 d . U P A 1
H44A H 0.390930 0.823910 0.031517 0.173 Uiso 0.6255(19) 1 calc R U P A 1
H44B H 0.468173 0.799183 0.019179 0.173 Uiso 0.6255(19) 1 calc R U P A 1
H44C H 0.471658 0.855516 0.071960 0.173 Uiso 0.6255(19) 1 calc R U P A 1
C44B C 0.4316(11) 0.8710(9) 0.0802(7) 0.077(4) Uani 0.3745(19) 1 d . U P A 2
H44D H 0.416611 0.837978 0.045896 0.116 Uiso 0.3745(19) 1 calc R U P A 2
H44E H 0.486496 0.899445 0.082948 0.116 Uiso 0.3745(19) 1 calc R U P A 2
H44F H 0.394820 0.898650 0.084679 0.116 Uiso 0.3745(19) 1 calc R U P A 2
C45A C 0.1667(8) 0.6669(6) 0.0761(6) 0.068(3) Uani 0.6255(19) 1 d . U P A 1
H45A H 0.197533 0.638764 0.057392 0.101 Uiso 0.6255(19) 1 calc R U P A 1
H45B H 0.116640 0.659834 0.054035 0.101 Uiso 0.6255(19) 1 calc R U P A 1
H45C H 0.154447 0.655070 0.107967 0.101 Uiso 0.6255(19) 1 calc R U P A 1
C45B C 0.3323(11) 0.6764(12) 0.0238(7) 0.061(3) Uani 0.3745(19) 1 d . U P A 2
H45D H 0.378531 0.711319 0.020137 0.092 Uiso 0.3745(19) 1 calc R U P A 2
H45E H 0.301598 0.651250 -0.010425 0.092 Uiso 0.3745(19) 1 calc R U P A 2
H45F H 0.350943 0.646118 0.039547 0.092 Uiso 0.3745(19) 1 calc R U P A 2
C46A C 0.1802(6) 0.8071(5) 0.1406(3) 0.070(3) Uani 0.6255(19) 1 d . U P A 1
H46A H 0.169439 0.787278 0.169150 0.106 Uiso 0.6255(19) 1 calc R U P A 1
H46B H 0.129764 0.808979 0.123913 0.106 Uiso 0.6255(19) 1 calc R U P A 1
H46C H 0.216911 0.852392 0.154200 0.106 Uiso 0.6255(19) 1 calc R U P A 1
C46B C 0.1819(13) 0.6475(9) 0.0745(9) 0.048(4) Uani 0.3745(19) 1 d . U P A 2
H46D H 0.203119 0.616950 0.088347 0.073 Uiso 0.3745(19) 1 calc R U P A 2
H46E H 0.149129 0.622984 0.040762 0.073 Uiso 0.3745(19) 1 calc R U P A 2
H46F H 0.148886 0.666849 0.098576 0.073 Uiso 0.3745(19) 1 calc R U P A 2
C47A C 0.2240(9) 0.7865(6) 0.0354(5) 0.062(3) Uani 0.6255(19) 1 d . U P A 1
H47A H 0.260076 0.832042 0.043900 0.093 Uiso 0.6255(19) 1 calc R U P A 1
H47B H 0.169294 0.786486 0.024983 0.093 Uiso 0.6255(19) 1 calc R U P A 1
H47C H 0.241499 0.757379 0.006839 0.093 Uiso 0.6255(19) 1 calc R U P A 1
C47B C 0.2208(14) 0.7578(9) 0.0272(8) 0.047(3) Uani 0.3745(19) 1 d . U P A 2
H47D H 0.199492 0.790643 0.049947 0.071 Uiso 0.3745(19) 1 calc R U P A 2
H47E H 0.177169 0.724673 0.001689 0.071 Uiso 0.3745(19) 1 calc R U P A 2
H47F H 0.261296 0.780523 0.009191 0.071 Uiso 0.3745(19) 1 calc R U P A 2
C48 C 0.2295(3) 0.4476(2) 0.14363(16) 0.0346(9) Uani 1 1 d . U . . .
C49 C 0.1569(3) 0.4301(2) 0.13759(16) 0.0359(10) Uani 1 1 d . U . . .
C50 C -0.0375(2) 0.4063(2) 0.15327(15) 0.0314(9) Uani 1 1 d . U . . .
H50 H -0.085741 0.366550 0.139681 0.038 Uiso 1 1 calc R U . . .
C51 C -0.1052(3) 0.4025(4) 0.25525(19) 0.0692(18) Uani 1 1 d . U . . .
H51A H -0.125562 0.440660 0.255898 0.104 Uiso 1 1 calc R U . . .
H51B H -0.092312 0.401497 0.290857 0.104 Uiso 1 1 calc R U . . .
H51C H -0.146234 0.361032 0.236011 0.104 Uiso 1 1 calc R U . . .
C52 C 0.0662(3) 0.4905(4) 0.2572(2) 0.100(3) Uani 1 1 d . U . . .
H52A H 0.112082 0.495607 0.237824 0.150 Uiso 1 1 calc R U . . .
H52B H 0.083651 0.489565 0.292147 0.150 Uiso 1 1 calc R U . . .
H52C H 0.044159 0.528170 0.259652 0.150 Uiso 1 1 calc R U . . .
C53 C 0.0270(4) 0.3409(4) 0.2280(3) 0.098(2) Uani 1 1 d . U . . .
H53A H -0.011812 0.298294 0.208677 0.147 Uiso 1 1 calc R U . . .
H53B H 0.036270 0.342499 0.264556 0.147 Uiso 1 1 calc R U . . .
H53C H 0.077679 0.345249 0.213486 0.147 Uiso 1 1 calc R U . . .
C54 C 0.0222(3) 0.5401(2) 0.1299(2) 0.0615(15) Uani 1 1 d . U . . .
H54A H 0.061580 0.555809 0.161323 0.092 Uiso 1 1 calc R U . . .
H54B H 0.006091 0.577901 0.124031 0.092 Uiso 1 1 calc R U . . .
H54C H 0.046128 0.520259 0.100116 0.092 Uiso 1 1 calc R U . . .
C55 C -0.1211(3) 0.5198(3) 0.1876(2) 0.0585(14) Uani 1 1 d . U . . .
H55A H -0.169829 0.487607 0.191647 0.088 Uiso 1 1 calc R U . . .
H55B H -0.135452 0.555022 0.176048 0.088 Uiso 1 1 calc R U . . .
H55C H -0.085953 0.539574 0.220881 0.088 Uiso 1 1 calc R U . . .
C56 C -0.1364(3) 0.4412(3) 0.07549(18) 0.0474(12) Uani 1 1 d . U . . .
H56A H -0.107463 0.423378 0.047731 0.071 Uiso 1 1 calc R U . . .
H56B H -0.155526 0.476541 0.067492 0.071 Uiso 1 1 calc R U . . .
H56C H -0.182171 0.405245 0.078274 0.071 Uiso 1 1 calc R U . . .
C57 C 0.0252(3) 0.3100(2) 0.05073(16) 0.0435(11) Uani 1 1 d . U . . .
H57 H -0.033423 0.299926 0.039315 0.052 Uiso 0.6255(19) 1 calc R U P A 1
H57A H -0.032631 0.297773 0.036273 0.052 Uiso 0.3745(19) 1 calc R U P A 2
C58A C 0.1297(9) 0.2540(7) 0.1129(4) 0.057(3) Uani 0.6255(19) 1 d . U P A 1
H58A H 0.172303 0.281670 0.099271 0.086 Uiso 0.6255(19) 1 calc R U P A 1
H58B H 0.142751 0.212979 0.113814 0.086 Uiso 0.6255(19) 1 calc R U P A 1
H58C H 0.125131 0.278786 0.148106 0.086 Uiso 0.6255(19) 1 calc R U P A 1
C58B C 0.1468(15) 0.2514(13) 0.0941(7) 0.052(4) Uani 0.3745(19) 1 d . U P A 2
H58D H 0.191065 0.277240 0.080525 0.078 Uiso 0.3745(19) 1 calc R U P A 2
H58E H 0.155851 0.208740 0.094455 0.078 Uiso 0.3745(19) 1 calc R U P A 2
H58F H 0.143862 0.276578 0.129562 0.078 Uiso 0.3745(19) 1 calc R U P A 2
C59A C -0.0553(8) 0.2009(7) 0.1023(5) 0.084(4) Uani 0.6255(19) 1 d . U P A 1
H59A H -0.053616 0.234130 0.135299 0.126 Uiso 0.6255(19) 1 calc R U P A 1
H59B H -0.053422 0.158921 0.108920 0.126 Uiso 0.6255(19) 1 calc R U P A 1
H59C H -0.104886 0.193259 0.079668 0.126 Uiso 0.6255(19) 1 calc R U P A 1
C59B C -0.0362(12) 0.1890(10) 0.0773(7) 0.064(4) Uani 0.3745(19) 1 d . U P A 2
H59D H -0.039463 0.215777 0.112170 0.096 Uiso 0.3745(19) 1 calc R U P A 2
H59E H -0.028436 0.146476 0.079138 0.096 Uiso 0.3745(19) 1 calc R U P A 2
H59F H -0.085909 0.180467 0.054480 0.096 Uiso 0.3745(19) 1 calc R U P A 2
C60A C 0.0347(8) 0.1622(5) 0.0130(5) 0.083(3) Uani 0.6255(19) 1 d . U P A 1
H60A H -0.010635 0.153743 -0.013639 0.124 Uiso 0.6255(19) 1 calc R U P A 1
H60B H 0.030642 0.121780 0.023778 0.124 Uiso 0.6255(19) 1 calc R U P A 1
H60C H 0.084988 0.174278 -0.001301 0.124 Uiso 0.6255(19) 1 calc R U P A 1
C60B C 0.0570(12) 0.1787(9) -0.0135(6) 0.067(5) Uani 0.3745(19) 1 d . U P A 2
H60D H 0.006078 0.165371 -0.036415 0.100 Uiso 0.3745(19) 1 calc R U P A 2
H60E H 0.068910 0.138764 -0.008637 0.100 Uiso 0.3745(19) 1 calc R U P A 2
H60F H 0.100018 0.202639 -0.029224 0.100 Uiso 0.3745(19) 1 calc R U P A 2
C61A C 0.1757(7) 0.3249(6) 0.0019(7) 0.066(3) Uani 0.6255(19) 1 d . U P A 1
H61A H 0.205986 0.356474 0.034499 0.099 Uiso 0.6255(19) 1 calc R U P A 1
H61B H 0.199759 0.337066 -0.027409 0.099 Uiso 0.6255(19) 1 calc R U P A 1
H61C H 0.176915 0.279650 0.000887 0.099 Uiso 0.6255(19) 1 calc R U P A 1
C61B C 0.1993(13) 0.3510(11) 0.0064(11) 0.063(5) Uani 0.3745(19) 1 d . U P A 2
H61D H 0.226717 0.373727 0.041873 0.094 Uiso 0.3745(19) 1 calc R U P A 2
H61E H 0.227928 0.372189 -0.017743 0.094 Uiso 0.3745(19) 1 calc R U P A 2
H61F H 0.198205 0.303884 -0.002668 0.094 Uiso 0.3745(19) 1 calc R U P A 2
C62A C 0.0119(6) 0.2673(5) -0.0657(3) 0.064(3) Uani 0.6255(19) 1 d . U P A 1
H62A H 0.018283 0.222931 -0.068675 0.095 Uiso 0.6255(19) 1 calc R U P A 1
H62B H 0.032538 0.282697 -0.094733 0.095 Uiso 0.6255(19) 1 calc R U P A 1
H62C H -0.045076 0.264737 -0.066621 0.095 Uiso 0.6255(19) 1 calc R U P A 1
C62B C 0.0443(10) 0.3146(10) -0.0660(5) 0.069(4) Uani 0.3745(19) 1 d . U P A 2
H62D H 0.040101 0.266869 -0.074589 0.103 Uiso 0.3745(19) 1 calc R U P A 2
H62E H 0.076143 0.334461 -0.089621 0.103 Uiso 0.3745(19) 1 calc R U P A 2
H62F H -0.009423 0.320137 -0.069557 0.103 Uiso 0.3745(19) 1 calc R U P A 2
C63A C 0.0685(6) 0.4136(5) -0.0031(4) 0.050(2) Uani 0.6255(19) 1 d . U P A 1
H63A H 0.013777 0.417077 -0.002069 0.075 Uiso 0.6255(19) 1 calc R U P A 1
H63B H 0.087612 0.422311 -0.034725 0.075 Uiso 0.6255(19) 1 calc R U P A 1
H63C H 0.103739 0.446446 0.027346 0.075 Uiso 0.6255(19) 1 calc R U P A 1
C63B C 0.0996(13) 0.4463(9) 0.0154(7) 0.063(4) Uani 0.3745(19) 1 d . U P A 2
H63D H 0.045606 0.451292 0.016850 0.095 Uiso 0.3745(19) 1 calc R U P A 2
H63E H 0.122986 0.463128 -0.012351 0.095 Uiso 0.3745(19) 1 calc R U P A 2
H63F H 0.133232 0.471657 0.048674 0.095 Uiso 0.3745(19) 1 calc R U P A 2
C64 C 0.3595(2) 0.20789(19) 0.23911(15) 0.0282(8) Uani 1 1 d . U . . .
C65 C 0.3052(2) 0.1664(2) 0.24765(16) 0.0336(9) Uani 1 1 d . U . . .
C66 C 0.1465(3) 0.0365(2) 0.1977(2) 0.0516(12) Uani 1 1 d . U . . .
H66 H 0.128007 -0.007901 0.204512 0.062 Uiso 0.6255(19) 1 calc R U P A 1
H66A H 0.129129 -0.007939 0.204561 0.062 Uiso 0.3745(19) 1 calc R U P A 2
C67A C -0.0073(9) 0.0372(7) 0.2396(4) 0.055(3) Uani 0.6255(19) 1 d . U P A 1
H67A H -0.029204 -0.011491 0.229575 0.083 Uiso 0.6255(19) 1 calc R U P A 1
H67B H -0.051389 0.057471 0.240801 0.083 Uiso 0.6255(19) 1 calc R U P A 1
H67C H 0.024995 0.052812 0.273857 0.083 Uiso 0.6255(19) 1 calc R U P A 1
C67B C -0.0008(15) 0.0562(12) 0.2633(9) 0.064(5) Uani 0.3745(19) 1 d . U P A 2
H67D H -0.016379 0.007867 0.258106 0.096 Uiso 0.3745(19) 1 calc R U P A 2
H67E H -0.048733 0.071721 0.265171 0.096 Uiso 0.3745(19) 1 calc R U P A 2
H67F H 0.036010 0.078827 0.295735 0.096 Uiso 0.3745(19) 1 calc R U P A 2
C68A C 0.0859(11) 0.1555(8) 0.2049(5) 0.057(3) Uani 0.6255(19) 1 d . U P A 1
H68A H 0.119423 0.176262 0.238787 0.086 Uiso 0.6255(19) 1 calc R U P A 1
H68B H 0.037324 0.170047 0.205495 0.086 Uiso 0.6255(19) 1 calc R U P A 1
H68C H 0.115824 0.168802 0.177980 0.086 Uiso 0.6255(19) 1 calc R U P A 1
C68B C 0.0805(18) 0.1688(13) 0.2258(9) 0.061(5) Uani 0.3745(19) 1 d . U P A 2
H68D H 0.106211 0.188042 0.261963 0.091 Uiso 0.3745(19) 1 calc R U P A 2
H68E H 0.033482 0.184397 0.221231 0.091 Uiso 0.3745(19) 1 calc R U P A 2
H68F H 0.118576 0.182889 0.202831 0.091 Uiso 0.3745(19) 1 calc R U P A 2
C69A C -0.0066(6) 0.0233(6) 0.1247(4) 0.059(3) Uani 0.6255(19) 1 d . U P A 1
H69A H 0.022610 0.039586 0.098592 0.088 Uiso 0.6255(19) 1 calc R U P A 1
H69B H -0.056702 0.035628 0.125925 0.088 Uiso 0.6255(19) 1 calc R U P A 1
H69C H -0.018832 -0.025448 0.115621 0.088 Uiso 0.6255(19) 1 calc R U P A 1
C69B C -0.0262(12) 0.0383(12) 0.1478(8) 0.073(5) Uani 0.3745(19) 1 d . U P A 2
H69D H -0.006677 0.060441 0.121723 0.110 Uiso 0.3745(19) 1 calc R U P A 2
H69E H -0.078138 0.044937 0.155284 0.110 Uiso 0.3745(19) 1 calc R U P A 2
H69F H -0.032321 -0.009632 0.134536 0.110 Uiso 0.3745(19) 1 calc R U P A 2
C70 C 0.2934(4) 0.0058(3) 0.1528(2) 0.0733(17) Uani 1 1 d . U . . .
H70A H 0.331709 0.047398 0.174364 0.110 Uiso 1 1 calc R U . . .
H70B H 0.314170 -0.009990 0.120323 0.110 Uiso 1 1 calc R U . . .
H70C H 0.285740 -0.028127 0.171428 0.110 Uiso 1 1 calc R U . . .
C71 C 0.1329(5) -0.0557(3) 0.0866(3) 0.104(3) Uani 1 1 d . U . . .
H71A H 0.130045 -0.095160 0.098569 0.156 Uiso 1 1 calc R U . . .
H71B H 0.157365 -0.060020 0.054597 0.156 Uiso 1 1 calc R U . . .
H71C H 0.078738 -0.052054 0.080017 0.156 Uiso 1 1 calc R U . . .
C72 C 0.2127(4) 0.0935(3) 0.1101(2) 0.0755(18) Uani 1 1 d . U . . .
H72A H 0.161142 0.100470 0.100723 0.113 Uiso 1 1 calc R U . . .
H72B H 0.239155 0.084239 0.079104 0.113 Uiso 1 1 calc R U . . .
H72C H 0.246768 0.133838 0.135961 0.113 Uiso 1 1 calc R U . . .
C73 C 0.2266(3) 0.0798(2) 0.32640(17) 0.0376(10) Uani 1 1 d . U . . .
H73 H 0.171242 0.052924 0.328217 0.045 Uiso 1 1 calc R U . . .
C74 C 0.3890(3) 0.0549(2) 0.30570(19) 0.0465(12) Uani 1 1 d . U . . .
H74A H 0.378124 0.047529 0.268191 0.070 Uiso 1 1 calc R U . . .
H74B H 0.425405 0.029774 0.312687 0.070 Uiso 1 1 calc R U . . .
H74C H 0.413739 0.102612 0.322845 0.070 Uiso 1 1 calc R U . . .
C75 C 0.3189(4) 0.0230(4) 0.3993(2) 0.0756(18) Uani 1 1 d . U . . .
H75A H 0.347155 0.068133 0.421390 0.113 Uiso 1 1 calc R U . . .
H75B H 0.353466 -0.006096 0.398901 0.113 Uiso 1 1 calc R U . . .
H75C H 0.269643 0.005430 0.413025 0.113 Uiso 1 1 calc R U . . .
C76 C 0.2395(3) -0.0616(2) 0.2908(2) 0.0614(15) Uani 1 1 d . U . . .
H76A H 0.190177 -0.078431 0.304762 0.092 Uiso 1 1 calc R U . . .
H76B H 0.274294 -0.090217 0.291694 0.092 Uiso 1 1 calc R U . . .
H76C H 0.226119 -0.061865 0.254936 0.092 Uiso 1 1 calc R U . . .
C77 C 0.2121(4) 0.1456(3) 0.4400(2) 0.0668(16) Uani 1 1 d . U . . .
H77A H 0.154948 0.120954 0.433254 0.100 Uiso 1 1 calc R U . . .
H77B H 0.220538 0.188616 0.466205 0.100 Uiso 1 1 calc R U . . .
H77C H 0.242749 0.119599 0.452595 0.100 Uiso 1 1 calc R U . . .
C78 C 0.3555(3) 0.2085(3) 0.3908(2) 0.0589(14) Uani 1 1 d . U . . .
H78A H 0.387427 0.181038 0.399892 0.088 Uiso 1 1 calc R U . . .
H78B H 0.364635 0.249387 0.419485 0.088 Uiso 1 1 calc R U . . .
H78C H 0.371515 0.220227 0.359457 0.088 Uiso 1 1 calc R U . . .
C79 C 0.1902(3) 0.2148(3) 0.3593(2) 0.0579(14) Uani 1 1 d . U . . .
H79A H 0.209324 0.226294 0.328513 0.087 Uiso 1 1 calc R U . . .
H79B H 0.199080 0.255766 0.387877 0.087 Uiso 1 1 calc R U . . .
H79C H 0.132869 0.190871 0.351482 0.087 Uiso 1 1 calc R U . . .
C80 C 0.5235(2) 0.24661(18) 0.29230(15) 0.0250(8) Uani 1 1 d . U . . .
C81 C 0.5515(2) 0.22554(19) 0.32402(15) 0.0273(8) Uani 1 1 d . U . . .
C82 C 0.5795(2) 0.17489(18) 0.42841(14) 0.0245(8) Uani 1 1 d . U . . .
H82 H 0.520879 0.153255 0.416565 0.029 Uiso 1 1 calc R U . . .
C83 C 0.5820(3) 0.0305(2) 0.38926(19) 0.0549(14) Uani 1 1 d . U . . .
H83A H 0.524877 0.020159 0.376758 0.082 Uiso 1 1 calc R U . . .
H83B H 0.591590 -0.007104 0.399738 0.082 Uiso 1 1 calc R U . . .
H83C H 0.613527 0.038315 0.361454 0.082 Uiso 1 1 calc R U . . .
C84 C 0.7235(3) 0.1315(2) 0.46480(18) 0.0395(10) Uani 1 1 d . U . . .
H84A H 0.750011 0.130623 0.433687 0.059 Uiso 1 1 calc R U . . .
H84B H 0.737095 0.099984 0.481549 0.059 Uiso 1 1 calc R U . . .
H84C H 0.741675 0.176618 0.488958 0.059 Uiso 1 1 calc R U . . .
C85 C 0.5648(3) 0.0843(2) 0.50135(19) 0.0512(13) Uani 1 1 d . U . . .
H85A H 0.580562 0.123217 0.532144 0.077 Uiso 1 1 calc R U . . .
H85B H 0.582373 0.047843 0.508634 0.077 Uiso 1 1 calc R U . . .
H85C H 0.506317 0.069871 0.492362 0.077 Uiso 1 1 calc R U . . .
C86 C 0.6710(3) 0.2769(2) 0.53342(16) 0.0431(11) Uani 1 1 d . U . . .
H86A H 0.670809 0.241236 0.549465 0.065 Uiso 1 1 calc R U . . .
H86B H 0.669762 0.317144 0.560060 0.065 Uiso 1 1 calc R U . . .
H86C H 0.719691 0.286801 0.517078 0.065 Uiso 1 1 calc R U . . .
C87 C 0.4911(3) 0.2302(3) 0.51728(18) 0.0467(12) Uani 1 1 d . U . . .
H87A H 0.442134 0.216863 0.492558 0.070 Uiso 1 1 calc R U . . .
H87B H 0.491984 0.269942 0.545141 0.070 Uiso 1 1 calc R U . . .
H87C H 0.492376 0.193658 0.532077 0.070 Uiso 1 1 calc R U . . .
C88 C 0.5797(3) 0.3224(2) 0.45823(18) 0.0436(11) Uani 1 1 d . U . . .
H88A H 0.629641 0.336703 0.444132 0.065 Uiso 1 1 calc R U . . .
H88B H 0.574794 0.359296 0.486723 0.065 Uiso 1 1 calc R U . . .
H88C H 0.534056 0.309245 0.430852 0.065 Uiso 1 1 calc R U . . .
C89 C 0.7175(2) 0.1894(2) 0.33996(15) 0.0295(8) Uani 1 1 d . U . . .
H89 H 0.737935 0.161175 0.358320 0.035 Uiso 1 1 calc R U . . .
C90 C 0.6024(3) 0.0738(3) 0.25252(19) 0.0575(14) Uani 1 1 d . U . . .
H90A H 0.601066 0.045269 0.275472 0.086 Uiso 1 1 calc R U . . .
H90B H 0.597070 0.046934 0.216394 0.086 Uiso 1 1 calc R U . . .
H90C H 0.557988 0.093618 0.256945 0.086 Uiso 1 1 calc R U . . .
C91 C 0.7807(3) 0.1008(3) 0.25256(19) 0.0556(14) Uani 1 1 d . U . . .
H91A H 0.831870 0.135178 0.256705 0.083 Uiso 1 1 calc R U . . .
H91B H 0.767614 0.072381 0.216535 0.083 Uiso 1 1 calc R U . . .
H91C H 0.784883 0.073370 0.275749 0.083 Uiso 1 1 calc R U . . .
C92 C 0.6964(3) 0.1957(2) 0.22599(16) 0.0407(11) Uani 1 1 d . U . . .
H92A H 0.651125 0.214290 0.231703 0.061 Uiso 1 1 calc R U . . .
H92B H 0.689826 0.169095 0.189686 0.061 Uiso 1 1 calc R U . . .
H92C H 0.746460 0.232228 0.233876 0.061 Uiso 1 1 calc R U . . .
C93 C 0.8288(3) 0.2992(2) 0.43097(16) 0.0414(11) Uani 1 1 d . U . . .
H93A H 0.784669 0.309565 0.448979 0.062 Uiso 1 1 calc R U . . .
H93B H 0.875403 0.338989 0.440278 0.062 Uiso 1 1 calc R U . . .
H93C H 0.843097 0.263066 0.441232 0.062 Uiso 1 1 calc R U . . .
C94 C 0.8896(3) 0.2692(3) 0.32808(18) 0.0445(11) Uani 1 1 d . U . . .
H94A H 0.910157 0.234525 0.336192 0.067 Uiso 1 1 calc R U . . .
H94B H 0.930456 0.312581 0.341434 0.067 Uiso 1 1 calc R U . . .
H94C H 0.876719 0.258828 0.290387 0.067 Uiso 1 1 calc R U . . .
C95 C 0.7586(2) 0.3388(2) 0.34352(17) 0.0355(10) Uani 1 1 d . U . . .
H95A H 0.747561 0.329241 0.305782 0.053 Uiso 1 1 calc R U . . .
H95B H 0.798964 0.382251 0.357922 0.053 Uiso 1 1 calc R U . . .
H95C H 0.709120 0.339717 0.358676 0.053 Uiso 1 1 calc R U . . .
C96 C 0.7564(2) 0.56960(18) 0.33580(15) 0.0263(8) Uani 1 1 d . U . . .
C97 C 0.7887(2) 0.5842(2) 0.37961(15) 0.0299(9) Uani 1 1 d . U . . .
C98 C 0.7774(2) 0.6025(2) 0.50627(15) 0.0291(8) Uani 1 1 d . U . . .
H98 H 0.793141 0.647692 0.532222 0.035 Uiso 1 1 calc R U . . .
C99 C 0.6478(3) 0.6476(3) 0.4563(2) 0.0537(13) Uani 1 1 d . U . . .
H99A H 0.666871 0.691621 0.482003 0.081 Uiso 1 1 calc R U . . .
H99B H 0.590158 0.637062 0.445404 0.081 Uiso 1 1 calc R U . . .
H99C H 0.676315 0.647970 0.426086 0.081 Uiso 1 1 calc R U . . .
C100 C 0.6279(3) 0.4991(2) 0.4370(2) 0.0562(14) Uani 1 1 d . U . . .
H10A H 0.654939 0.498832 0.406147 0.084 Uiso 1 1 calc R U . . .
H10B H 0.570059 0.489437 0.427165 0.084 Uiso 1 1 calc R U . . .
H10C H 0.637978 0.465036 0.452071 0.084 Uiso 1 1 calc R U . . .
C101 C 0.6091(3) 0.5852(3) 0.5421(2) 0.0670(16) Uani 1 1 d . U . . .
H10D H 0.603773 0.544262 0.552395 0.101 Uiso 1 1 calc R U . . .
H10E H 0.555757 0.588400 0.532135 0.101 Uiso 1 1 calc R U . . .
H10F H 0.637526 0.624019 0.571303 0.101 Uiso 1 1 calc R U . . .
C102 C 0.8467(4) 0.4850(3) 0.4909(2) 0.0673(17) Uani 1 1 d . U . . .
H10G H 0.802631 0.459655 0.462687 0.101 Uiso 1 1 calc R U . . .
H10H H 0.862564 0.454361 0.507611 0.101 Uiso 1 1 calc R U . . .
H10I H 0.892463 0.508255 0.476858 0.101 Uiso 1 1 calc R U . . .
C103 C 0.7375(3) 0.4989(3) 0.5721(2) 0.0545(13) Uani 1 1 d . U . . .
H10J H 0.722003 0.529757 0.600540 0.082 Uiso 1 1 calc R U . . .
H10K H 0.760770 0.469339 0.585858 0.082 Uiso 1 1 calc R U . . .
H10L H 0.690010 0.472156 0.546753 0.082 Uiso 1 1 calc R U . . .
C104 C 0.8990(3) 0.6003(3) 0.59051(19) 0.0585(14) Uani 1 1 d . U . . .
H10M H 0.940291 0.626069 0.574735 0.088 Uiso 1 1 calc R U . . .
H10N H 0.921498 0.571638 0.606027 0.088 Uiso 1 1 calc R U . . .
H10O H 0.880637 0.630926 0.617463 0.088 Uiso 1 1 calc R U . . .
C105 C 0.9575(2) 0.65243(18) 0.45895(14) 0.0237(8) Uani 1 1 d . U . . .
H105 H 0.980476 0.642502 0.489822 0.028 Uiso 1 1 calc R U . . .
C106 C 0.9674(3) 0.5205(2) 0.3865(2) 0.0511(13) Uani 1 1 d . U . . .
H10P H 0.981831 0.506915 0.416889 0.077 Uiso 1 1 calc R U . . .
H10Q H 0.992718 0.500682 0.357423 0.077 Uiso 1 1 calc R U . . .
H10R H 0.909068 0.505065 0.376996 0.077 Uiso 1 1 calc R U . . .
C107 C 0.9788(3) 0.6397(2) 0.34364(15) 0.0361(10) Uani 1 1 d . U . . .
H10S H 0.920534 0.625089 0.333535 0.054 Uiso 1 1 calc R U . . .
H10T H 1.004279 0.618879 0.315075 0.054 Uiso 1 1 calc R U . . .
H10U H 0.998627 0.688380 0.351513 0.054 Uiso 1 1 calc R U . . .
C108 C 1.1149(2) 0.6383(3) 0.41784(17) 0.0411(11) Uani 1 1 d . U . . .
H10V H 1.137105 0.686575 0.424099 0.062 Uiso 1 1 calc R U . . .
H10W H 1.136919 0.614718 0.388559 0.062 Uiso 1 1 calc R U . . .
H10X H 1.129244 0.626101 0.448929 0.062 Uiso 1 1 calc R U . . .
C109 C 0.8822(3) 0.7599(2) 0.44690(17) 0.0437(11) Uani 1 1 d . U . . .
H10Y H 0.879088 0.745648 0.409029 0.066 Uiso 1 1 calc R U . . .
H H 0.886542 0.807647 0.458688 0.066 Uiso 1 1 calc R U . . .
HA H 0.833781 0.734408 0.457239 0.066 Uiso 1 1 calc R U . . .
C110 C 0.9802(3) 0.7788(2) 0.54919(15) 0.0375(10) Uani 1 1 d . U . . .
H11A H 0.932896 0.754149 0.561214 0.056 Uiso 1 1 calc R U . . .
H11B H 0.982807 0.826167 0.558133 0.056 Uiso 1 1 calc R U . . .
H11C H 1.028597 0.773761 0.565948 0.056 Uiso 1 1 calc R U . . .
C111 C 1.0631(3) 0.7946(2) 0.45621(19) 0.0530(13) Uani 1 1 d . U . . .
H11D H 1.111498 0.788830 0.472260 0.080 Uiso 1 1 calc R U . . .
H11E H 1.065318 0.841971 0.467035 0.080 Uiso 1 1 calc R U . . .
H11F H 1.059642 0.779242 0.418354 0.080 Uiso 1 1 calc R U . . .
C112 C 0.7341(2) 0.66683(19) 0.28281(15) 0.0266(8) Uani 1 1 d . U . . .
C113 C 0.7642(2) 0.7267(2) 0.29776(15) 0.0283(8) Uani 1 1 d . U . . .
C114 C 0.8230(3) 0.88179(19) 0.37886(15) 0.0330(9) Uani 1 1 d . U . . .
H114 H 0.845012 0.860981 0.403252 0.040 Uiso 1 1 calc R U . . .
C115 C 0.6710(4) 0.7907(3) 0.4010(3) 0.084(2) Uani 1 1 d . U . . .
H11G H 0.680334 0.755526 0.372916 0.126 Uiso 1 1 calc R U . . .
H11H H 0.613205 0.783549 0.401056 0.126 Uiso 1 1 calc R U . . .
H11I H 0.695207 0.789515 0.434333 0.126 Uiso 1 1 calc R U . . .
C116 C 0.6631(3) 0.8823(3) 0.33186(18) 0.0544(14) Uani 1 1 d . U . . .
H11J H 0.689425 0.925424 0.326443 0.082 Uiso 1 1 calc R U . . .
H11K H 0.607350 0.879614 0.336869 0.082 Uiso 1 1 calc R U . . .
H11L H 0.664316 0.846137 0.301453 0.082 Uiso 1 1 calc R U . . .
C117 C 0.7033(4) 0.9372(3) 0.44874(18) 0.0582(15) Uani 1 1 d . U . . .
H11M H 0.736583 0.937592 0.479472 0.087 Uiso 1 1 calc R U . . .
H11N H 0.646857 0.925872 0.454028 0.087 Uiso 1 1 calc R U . . .
H11O H 0.719259 0.981450 0.443116 0.087 Uiso 1 1 calc R U . . .
C118 C 0.9083(4) 1.0126(3) 0.4655(2) 0.0760(19) Uani 1 1 d . U . . .
H11P H 0.861793 1.028154 0.474823 0.114 Uiso 1 1 calc R U . . .
H11Q H 0.956504 1.050976 0.473826 0.114 Uiso 1 1 calc R U . . .
H11R H 0.914960 0.981773 0.485156 0.114 Uiso 1 1 calc R U . . .
C119 C 0.8515(3) 1.0197(2) 0.3595(2) 0.0517(13) Uani 1 1 d . U . . .
H11S H 0.843461 0.998105 0.321990 0.078 Uiso 1 1 calc R U . . .
H11T H 0.889581 1.064364 0.367397 0.078 Uiso 1 1 calc R U . . .
H11U H 0.800205 1.023338 0.370786 0.078 Uiso 1 1 calc R U . . .
C120 C 0.9945(3) 0.9701(3) 0.3756(2) 0.0660(16) Uani 1 1 d . U . . .
H12A H 1.018296 0.944756 0.394037 0.099 Uiso 1 1 calc R U . . .
H12B H 1.028671 1.016435 0.385020 0.099 Uiso 1 1 calc R U . . .
H12C H 0.989921 0.949986 0.338122 0.099 Uiso 1 1 calc R U . . .
C121 C 0.8545(2) 0.8435(2) 0.24927(16) 0.0318(9) Uani 1 1 d . U . . .
H121 H 0.882982 0.892466 0.261225 0.038 Uiso 1 1 calc R U . . .
C122 C 0.9805(3) 0.7956(3) 0.3001(2) 0.0511(13) Uani 1 1 d . U . . .
H12D H 1.002502 0.840555 0.324153 0.077 Uiso 1 1 calc R U . . .
H12E H 1.023525 0.774359 0.293931 0.077 Uiso 1 1 calc R U . . .
H12F H 0.939114 0.768872 0.315226 0.077 Uiso 1 1 calc R U . . .
C123 C 0.8957(3) 0.7132(2) 0.1940(2) 0.0554(14) Uani 1 1 d . U . . .
H12G H 0.854518 0.687527 0.209836 0.083 Uiso 1 1 calc R U . . .
H12H H 0.939558 0.692820 0.189457 0.083 Uiso 1 1 calc R U . . .
H12I H 0.872206 0.713357 0.160058 0.083 Uiso 1 1 calc R U . . .
C124 C 1.0171(3) 0.8510(3) 0.2095(2) 0.0576(14) Uani 1 1 d . U . . .
H12J H 0.994880 0.856623 0.177308 0.086 Uiso 1 1 calc R U . . .
H12K H 1.057961 0.827547 0.202165 0.086 Uiso 1 1 calc R U . . .
H12L H 1.041552 0.894869 0.234618 0.086 Uiso 1 1 calc R U . . .
C125 C 0.8283(3) 0.8322(3) 0.13120(18) 0.0554(13) Uani 1 1 d . U . . .
H12M H 0.871535 0.874011 0.137601 0.083 Uiso 1 1 calc R U . . .
H12N H 0.787950 0.828934 0.103037 0.083 Uiso 1 1 calc R U . . .
H12O H 0.850395 0.794313 0.121390 0.083 Uiso 1 1 calc R U . . .
C126 C 0.7340(4) 0.9007(3) 0.2031(2) 0.0580(14) Uani 1 1 d . U . . .
H12P H 0.702079 0.899340 0.231734 0.087 Uiso 1 1 calc R U . . .
H12Q H 0.699210 0.895908 0.171605 0.087 Uiso 1 1 calc R U . . .
H12R H 0.776062 0.943541 0.212076 0.087 Uiso 1 1 calc R U . . .
C127 C 0.7000(3) 0.7499(2) 0.17753(19) 0.0506(12) Uani 1 1 d . U . . .
H12S H 0.724269 0.713173 0.172188 0.076 Uiso 1 1 calc R U . . .
H12T H 0.664062 0.743712 0.146142 0.076 Uiso 1 1 calc R U . . .
H12U H 0.669351 0.750245 0.206851 0.076 Uiso 1 1 calc R U . . .
C153 C 0.440(2) 0.845(2) 0.3467(13) 0.055(6) Uani 0.3745(19) 1 d . U P A 2
H15A H 0.444465 0.878806 0.328283 0.083 Uiso 0.3745(19) 1 calc R U P A 2
H15B H 0.491896 0.851865 0.366545 0.083 Uiso 0.3745(19) 1 calc R U P A 2
H15C H 0.399840 0.848332 0.370432 0.083 Uiso 0.3745(19) 1 calc R U P A 2
C128 C 0.2458(6) 0.3440(6) 0.2714(4) 0.0861(18) Uani 0.749(6) 1 d D U P B 1
H12V H 0.187656 0.332020 0.261777 0.129 Uiso 0.749(6) 1 calc R U P B 1
H12W H 0.268816 0.318000 0.244119 0.129 Uiso 0.749(6) 1 calc R U P B 1
H12X H 0.257335 0.334316 0.304149 0.129 Uiso 0.749(6) 1 calc R U P B 1
C129 C 0.2778(5) 0.4087(5) 0.2773(4) 0.0836(18) Uani 0.749(6) 1 d D U P B 1
H12Y H 0.253134 0.434445 0.304295 0.100 Uiso 0.749(6) 1 calc R U P B 1
HB H 0.264602 0.418146 0.244331 0.100 Uiso 0.749(6) 1 calc R U P B 1
C130 C 0.3718(6) 0.4336(7) 0.2930(8) 0.084(3) Uani 0.749(6) 1 d D U P B 1
H13A H 0.385643 0.425491 0.326387 0.101 Uiso 0.749(6) 1 calc R U P B 1
H13B H 0.397135 0.407964 0.266267 0.101 Uiso 0.749(6) 1 calc R U P B 1
C131 C 0.4034(5) 0.5059(5) 0.2979(4) 0.0845(17) Uani 0.749(6) 1 d D U P B 1
H13C H 0.376433 0.530423 0.324151 0.101 Uiso 0.749(6) 1 calc R U P B 1
H13D H 0.388110 0.512968 0.264342 0.101 Uiso 0.749(6) 1 calc R U P B 1
C132 C 0.4939(6) 0.5366(5) 0.3131(6) 0.0857(17) Uani 0.749(6) 1 d D U P B 1
H13E H 0.509450 0.528625 0.346282 0.103 Uiso 0.749(6) 1 calc R U P B 1
H13F H 0.520908 0.512950 0.286419 0.103 Uiso 0.749(6) 1 calc R U P B 1
C133 C 0.5243(6) 0.6089(5) 0.3192(4) 0.0868(17) Uani 0.749(6) 1 d D U P B 1
H13G H 0.582590 0.623820 0.328913 0.130 Uiso 0.749(6) 1 calc R U P B 1
H13H H 0.510935 0.617598 0.286328 0.130 Uiso 0.749(6) 1 calc R U P B 1
H13I H 0.499446 0.633315 0.346349 0.130 Uiso 0.749(6) 1 calc R U P B 1
C134 C 0.4573(6) 0.1199(5) 0.0913(6) 0.176(5) Uani 1 1 d . U . . .
H13J H 0.408401 0.094273 0.066915 0.264 Uiso 1 1 calc R U . . .
H13K H 0.488165 0.155650 0.078166 0.264 Uiso 1 1 calc R U . . .
H13L H 0.442858 0.139507 0.125191 0.264 Uiso 1 1 calc R U . . .
C135 C 0.5030(7) 0.0782(7) 0.0963(6) 0.189(4) Uani 1 1 d . U . . .
H13M H 0.466374 0.032099 0.085963 0.227 Uiso 1 1 calc R U . . .
H13N H 0.522576 0.089294 0.133690 0.227 Uiso 1 1 calc R U . . .
C136 C 0.5731(8) 0.0769(7) 0.0680(6) 0.191(4) Uani 1 1 d . U . . .
H13O H 0.609440 0.123102 0.078070 0.230 Uiso 1 1 calc R U . . .
H13P H 0.553406 0.065376 0.030591 0.230 Uiso 1 1 calc R U . . .
C137 C 0.6261(8) 0.0295(8) 0.0741(6) 0.205(4) Uani 1 1 d . U . . .
H13Q H 0.644480 0.039411 0.111550 0.246 Uiso 1 1 calc R U . . .
H13R H 0.591041 -0.017109 0.062161 0.246 Uiso 1 1 calc R U . . .
C138 C 0.6966(9) 0.0330(9) 0.0469(6) 0.224(5) Uani 1 1 d . U . . .
H13S H 0.732018 0.079559 0.057799 0.268 Uiso 1 1 calc R U . . .
H13T H 0.679162 0.020598 0.009123 0.268 Uiso 1 1 calc R U . . .
C139 C 0.7469(9) -0.0163(9) 0.0587(6) 0.244(7) Uani 1 1 d . U . . .
H13U H 0.795478 -0.009923 0.041849 0.366 Uiso 1 1 calc R U . . .
H13V H 0.713698 -0.062785 0.045040 0.366 Uiso 1 1 calc R U . . .
H13W H 0.761906 -0.005695 0.096218 0.366 Uiso 1 1 calc R U . . .
C140 C 0.2402(16) 0.3416(17) 0.2923(12) 0.0846(19) Uani 0.251(6) 1 d D U P B 2
H14A H 0.227429 0.299361 0.301171 0.127 Uiso 0.251(6) 1 calc R U P B 2
H14B H 0.211780 0.370896 0.312240 0.127 Uiso 0.251(6) 1 calc R U P B 2
H14C H 0.223618 0.332812 0.255088 0.127 Uiso 0.251(6) 1 calc R U P B 2
C141 C 0.3178(14) 0.3708(12) 0.3033(11) 0.084(2) Uani 0.251(6) 1 d D U P B 2
H14D H 0.343835 0.338349 0.283926 0.101 Uiso 0.251(6) 1 calc R U P B 2
H14E H 0.332100 0.376098 0.340576 0.101 Uiso 0.251(6) 1 calc R U P B 2
C142 C 0.3596(17) 0.439(2) 0.294(2) 0.079(3) Uani 0.251(6) 1 d D U P B 2
H14F H 0.356623 0.435108 0.256595 0.095 Uiso 0.251(6) 1 calc R U P B 2
H14G H 0.334287 0.473635 0.310923 0.095 Uiso 0.251(6) 1 calc R U P B 2
C143 C 0.4446(13) 0.4562(12) 0.3184(10) 0.085(3) Uani 0.251(6) 1 d D U P B 2
H14H H 0.465401 0.417640 0.305136 0.102 Uiso 0.251(6) 1 calc R U P B 2
H14I H 0.446183 0.464539 0.356444 0.102 Uiso 0.251(6) 1 calc R U P B 2
C144 C 0.4992(18) 0.5179(11) 0.3074(17) 0.0869(18) Uani 0.251(6) 1 d D U P B 2
H14J H 0.555388 0.521031 0.318810 0.104 Uiso 0.251(6) 1 calc R U P B 2
H14K H 0.493279 0.510347 0.269353 0.104 Uiso 0.251(6) 1 calc R U P B 2
C145 C 0.4860(18) 0.5824(13) 0.3314(11) 0.0866(17) Uani 0.251(6) 1 d D U P B 2
H14L H 0.524299 0.617619 0.321529 0.130 Uiso 0.251(6) 1 calc R U P B 2
H14M H 0.431231 0.581005 0.319629 0.130 Uiso 0.251(6) 1 calc R U P B 2
H14N H 0.493580 0.591730 0.369278 0.130 Uiso 0.251(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si1A C34 1.839(5) . ?
Si1A C35A 1.881(8) . ?
Si1A C36A 1.93(2) . ?
Si1A C37A 1.883(17) . ?
Si1B C34 2.059(6) . ?
Si1B C35B 1.85(3) . ?
Si1B C36B 1.837(16) . ?
Si1B C153 1.91(4) . ?
Si2A C34 1.815(8) . ?
Si2A C38A 1.857(10) . ?
Si2A C39A 1.91(2) . ?
Si2A C40A 1.886(9) . ?
Si2B C34 1.888(11) . ?
Si2B C38B 1.859(17) . ?
Si2B C39B 1.78(4) . ?
Si2B C40B 1.904(14) . ?
Si3A C41 1.909(5) . ?
Si3A C42A 1.874(11) . ?
Si3A C43A 1.820(15) . ?
Si3A C44A 1.890(13) . ?
Si3B C41 1.829(6) . ?
Si3B C42B 1.885(15) . ?
Si3B C43B 1.86(2) . ?
Si3B C44B 1.855(15) . ?
Si4A C41 1.852(5) . ?
Si4A C45A 1.848(13) . ?
Si4A C46A 1.847(8) . ?
Si4A C47A 1.836(13) . ?
Si4B C41 1.781(6) . ?
Si4B C45B 1.872(18) . ?
Si4B C46B 1.87(2) . ?
Si4B C47B 1.84(2) . ?
Si5 C50 1.869(4) . ?
Si5 C51 1.873(5) . ?
Si5 C52 1.873(6) . ?
Si5 C53 1.854(7) . ?
Si6 C50 1.857(4) . ?
Si6 C54 1.869(5) . ?
Si6 C55 1.868(5) . ?
Si6 C56 1.866(5) . ?
Si7A C57 1.927(6) . ?
Si7A C58A 1.866(14) . ?
Si7A C59A 1.866(13) . ?
Si7A C60A 1.870(11) . ?
Si7B C57 1.789(10) . ?
Si7B C58B 1.89(3) . ?
Si7B C59B 1.845(19) . ?
Si7B C60B 1.890(16) . ?
Si8A C57 1.751(6) . ?
Si8A C61A 1.872(14) . ?
Si8A C62A 1.885(9) . ?
Si8A C63A 1.871(10) . ?
Si8B C57 2.104(8) . ?
Si8B C61B 1.87(2) . ?
Si8B C62B 1.865(15) . ?
Si8B C63B 1.852(19) . ?
Si9A C66 1.803(8) . ?
Si9A C67A 1.878(14) . ?
Si9A C68A 1.879(16) . ?
Si9A C69A 1.896(11) . ?
Si9B C66 2.104(12) . ?
Si9B C67B 1.81(3) . ?
Si9B C68B 1.88(3) . ?
Si9B C69B 1.90(2) . ?
Si10 C66 1.863(6) . ?
Si10 C70 1.870(6) . ?
Si10 C71 1.877(6) . ?
Si10 C72 1.874(5) . ?
Si11 C73 1.871(4) . ?
Si11 C74 1.868(5) . ?
Si11 C75 1.887(5) . ?
Si11 C76 1.874(5) . ?
Si12 C73 1.868(5) . ?
Si12 C77 1.869(5) . ?
Si12 C78 1.876(5) . ?
Si12 C79 1.871(5) . ?
Si13 C82 1.871(4) . ?
Si13 C83 1.867(5) . ?
Si13 C84 1.873(4) . ?
Si13 C85 1.862(5) . ?
Si14 C82 1.875(4) . ?
Si14 C86 1.875(4) . ?
Si14 C87 1.871(4) . ?
Si14 C88 1.874(4) . ?
Si15 C89 1.879(4) . ?
Si15 C90 1.867(5) . ?
Si15 C91 1.877(5) . ?
Si15 C92 1.866(4) . ?
Si16 C89 1.879(4) . ?
Si16 C93 1.873(4) . ?
Si16 C94 1.876(4) . ?
Si16 C95 1.870(4) . ?
Si17 C98 1.876(4) . ?
Si17 C99 1.872(5) . ?
Si17 C100 1.866(5) . ?
Si17 C101 1.875(5) . ?
Si18 C98 1.873(4) . ?
Si18 C102 1.872(5) . ?
Si18 C103 1.867(5) . ?
Si18 C104 1.862(5) . ?
Si19 C105 1.866(4) . ?
Si19 C106 1.884(5) . ?
Si19 C107 1.871(4) . ?
Si19 C108 1.870(4) . ?
Si20 C105 1.873(4) . ?
Si20 C109 1.881(4) . ?
Si20 C110 1.872(4) . ?
Si20 C111 1.869(5) . ?
Si21 C114 1.866(5) . ?
Si21 C115 1.867(5) . ?
Si21 C116 1.876(5) . ?
Si21 C117 1.866(5) . ?
Si22 C114 1.871(4) . ?
Si22 C118 1.875(5) . ?
Si22 C119 1.869(5) . ?
Si22 C120 1.879(6) . ?
Si23 C121 1.880(4) . ?
Si23 C122 1.881(5) . ?
Si23 C123 1.871(5) . ?
Si23 C124 1.867(5) . ?
Si24 C121 1.872(4) . ?
Si24 C125 1.876(5) . ?
Si24 C126 1.864(5) . ?
Si24 C127 1.874(5) . ?
Al1 C33 1.903(5) . ?
Al1 C34 1.932(4) . ?
Al1 C41 1.945(5) . ?
Al2 C49 1.918(4) . ?
Al2 C50 1.939(4) . ?
Al2 C57 1.945(4) . ?
Al3 C65 1.922(4) . ?
Al3 C66 1.946(5) . ?
Al3 C73 1.943(4) . ?
Al4 C81 1.924(4) . ?
Al4 C82 1.949(4) . ?
Al4 C89 1.946(4) . ?
Al5 C97 1.929(4) . ?
Al5 C98 1.954(4) . ?
Al5 C105 1.957(4) . ?
Al6 C113 1.934(4) . ?
Al6 C114 1.946(4) . ?
Al6 C121 1.941(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.568(5) . ?
C1 C9 1.574(5) . ?
C1 C16 1.570(5) . ?
C2 C3 1.520(6) . ?
C2 C22 1.526(5) . ?
C2 C23 1.534(6) . ?
C3 C4 1.393(6) . ?
C3 C8 1.396(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(6) . ?
C5 C6 1.427(6) . ?
C5 C32 1.444(6) . ?
C6 C7 1.399(6) . ?
C6 C48 1.435(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(6) . ?
C8 C9 1.517(5) . ?
C9 C10 1.523(5) . ?
C9 C26 1.547(5) . ?
C10 C11 1.383(5) . ?
C10 C15 1.396(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.409(5) . ?
C12 C13 1.414(5) . ?
C12 C64 1.437(5) . ?
C13 C14 1.397(5) . ?
C13 C80 1.441(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(5) . ?
C15 C16 1.505(5) . ?
C16 C17 1.527(5) . ?
C16 C29 1.538(5) . ?
C17 C18 1.385(5) . ?
C17 C22 1.385(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(5) . ?
C19 C20 1.411(5) . ?
C19 C96 1.441(5) . ?
C20 C21 1.401(5) . ?
C20 C112 1.443(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24A 1.449(7) . ?
C23 C24B 1.398(14) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.547(9) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.63(2) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.482(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.543(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.531(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.510(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.199(6) . ?
C34 H34 1.0000 . ?
C34 H34A 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 H41 1.0000 . ?
C41 H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48 C49 1.211(6) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
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 H57 1.0000 . ?
C57 H57A 1.0000 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64 C65 1.203(5) . ?
C66 H66 1.0000 . ?
C66 H66A 1.0000 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 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 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 1.0000 . ?
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 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.205(5) . ?
C82 H82 1.0000 . ?
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 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
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 H89 1.0000 . ?
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 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.202(5) . ?
C98 H98 1.0000 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 H105 1.0000 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C109 H10Y 0.9800 . ?
C109 H 0.9800 . ?
C109 HA 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.210(5) . ?
C114 H114 1.0000 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
C119 H11U 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H121 1.0000 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C126 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C128 H12V 0.9800 . ?
C128 H12W 0.9800 . ?
C128 H12X 0.9800 . ?
C128 C129 1.327(12) . ?
C129 H12Y 0.9900 . ?
C129 HB 0.9900 . ?
C129 C130 1.580(13) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.484(14) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.528(13) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C132 C133 1.476(12) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 C135 1.381(14) . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C135 C136 1.484(16) . ?
C136 H13O 0.9900 . ?
C136 H13P 0.9900 . ?
C136 C137 1.585(17) . ?
C137 H13Q 0.9900 . ?
C137 H13R 0.9900 . ?
C137 C138 1.464(16) . ?
C138 H13S 0.9900 . ?
C138 H13T 0.9900 . ?
C138 C139 1.630(19) . ?
C139 H13U 0.9800 . ?
C139 H13V 0.9800 . ?
C139 H13W 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C140 C141 1.31(2) . ?
C141 H14D 0.9900 . ?
C141 H14E 0.9900 . ?
C141 C142 1.56(2) . ?
C142 H14F 0.9900 . ?
C142 H14G 0.9900 . ?
C142 C143 1.50(2) . ?
C143 H14H 0.9900 . ?
C143 H14I 0.9900 . ?
C143 C144 1.53(2) . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
C144 C145 1.46(2) . ?
C145 H14L 0.9800 . ?
C145 H14M 0.9800 . ?
C145 H14N 0.9800 . ?

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
C34 Si1A C35A 111.8(3) . . ?
C34 Si1A C36A 106.5(6) . . ?
C34 Si1A C37A 112.8(6) . . ?
C35A Si1A C36A 110.6(6) . . ?
C35A Si1A C37A 108.8(8) . . ?
C37A Si1A C36A 106.2(10) . . ?
C35B Si1B C34 107.4(13) . . ?
C35B Si1B C153 107.3(15) . . ?
C36B Si1B C34 118.5(5) . . ?
C36B Si1B C35B 111.8(14) . . ?
C36B Si1B C153 111.0(13) . . ?
C153 Si1B C34 99.7(14) . . ?
C34 Si2A C38A 108.7(4) . . ?
C34 Si2A C39A 113.7(7) . . ?
C34 Si2A C40A 110.1(4) . . ?
C38A Si2A C39A 109.1(8) . . ?
C38A Si2A C40A 109.1(5) . . ?
C40A Si2A C39A 106.0(8) . . ?
C34 Si2B C40B 100.2(6) . . ?
C38B Si2B C34 120.9(7) . . ?
C38B Si2B C40B 105.9(7) . . ?
C39B Si2B C34 111.9(13) . . ?
C39B Si2B C38B 107.8(14) . . ?
C39B Si2B C40B 109.4(14) . . ?
C42A Si3A C41 109.8(4) . . ?
C42A Si3A C44A 109.0(6) . . ?
C43A Si3A C41 111.9(5) . . ?
C43A Si3A C42A 106.4(6) . . ?
C43A Si3A C44A 107.7(8) . . ?
C44A Si3A C41 111.8(5) . . ?
C41 Si3B C42B 113.2(5) . . ?
C41 Si3B C43B 108.2(7) . . ?
C41 Si3B C44B 112.8(6) . . ?
C43B Si3B C42B 107.9(9) . . ?
C44B Si3B C42B 107.5(8) . . ?
C44B Si3B C43B 106.9(9) . . ?
C45A Si4A C41 110.1(5) . . ?
C46A Si4A C41 104.9(4) . . ?
C46A Si4A C45A 109.7(6) . . ?
C47A Si4A C41 115.7(5) . . ?
C47A Si4A C45A 110.5(6) . . ?
C47A Si4A C46A 105.6(5) . . ?
C41 Si4B C45B 108.1(6) . . ?
C41 Si4B C46B 113.6(7) . . ?
C41 Si4B C47B 116.5(7) . . ?
C46B Si4B C45B 108.0(10) . . ?
C47B Si4B C45B 105.0(9) . . ?
C47B Si4B C46B 105.0(9) . . ?
C50 Si5 C51 110.2(2) . . ?
C50 Si5 C52 110.3(3) . . ?
C51 Si5 C52 110.9(3) . . ?
C53 Si5 C50 110.9(3) . . ?
C53 Si5 C51 107.0(3) . . ?
C53 Si5 C52 107.4(4) . . ?
C50 Si6 C54 110.2(2) . . ?
C50 Si6 C55 115.3(2) . . ?
C50 Si6 C56 107.7(2) . . ?
C55 Si6 C54 107.7(2) . . ?
C56 Si6 C54 108.2(3) . . ?
C56 Si6 C55 107.5(2) . . ?
C58A Si7A C57 108.6(5) . . ?
C58A Si7A C59A 112.2(6) . . ?
C58A Si7A C60A 106.0(6) . . ?
C59A Si7A C57 110.4(5) . . ?
C59A Si7A C60A 107.4(6) . . ?
C60A Si7A C57 112.2(4) . . ?
C57 Si7B C58B 112.7(9) . . ?
C57 Si7B C59B 103.4(8) . . ?
C57 Si7B C60B 116.5(7) . . ?
C59B Si7B C58B 110.7(10) . . ?
C59B Si7B C60B 107.5(8) . . ?
C60B Si7B C58B 105.9(9) . . ?
C57 Si8A C61A 111.0(6) . . ?
C57 Si8A C62A 111.6(4) . . ?
C57 Si8A C63A 108.6(4) . . ?
C61A Si8A C62A 109.1(5) . . ?
C63A Si8A C61A 108.5(6) . . ?
C63A Si8A C62A 108.0(5) . . ?
C61B Si8B C57 113.0(9) . . ?
C62B Si8B C57 107.7(7) . . ?
C62B Si8B C61B 108.3(10) . . ?
C63B Si8B C57 113.1(7) . . ?
C63B Si8B C61B 107.7(10) . . ?
C63B Si8B C62B 106.8(9) . . ?
C66 Si9A C67A 108.0(5) . . ?
C66 Si9A C68A 109.3(6) . . ?
C66 Si9A C69A 115.4(4) . . ?
C67A Si9A C68A 108.6(6) . . ?
C67A Si9A C69A 106.9(6) . . ?
C68A Si9A C69A 108.5(6) . . ?
C67B Si9B C66 112.7(10) . . ?
C67B Si9B C68B 105.4(12) . . ?
C67B Si9B C69B 109.3(11) . . ?
C68B Si9B C66 111.5(10) . . ?
C68B Si9B C69B 109.7(12) . . ?
C69B Si9B C66 108.2(8) . . ?
C66 Si10 C70 110.0(2) . . ?
C66 Si10 C71 111.4(3) . . ?
C66 Si10 C72 111.4(3) . . ?
C70 Si10 C71 106.4(3) . . ?
C70 Si10 C72 109.1(3) . . ?
C72 Si10 C71 108.4(3) . . ?
C73 Si11 C75 113.9(2) . . ?
C73 Si11 C76 108.4(2) . . ?
C74 Si11 C73 110.9(2) . . ?
C74 Si11 C75 107.6(3) . . ?
C74 Si11 C76 108.4(2) . . ?
C76 Si11 C75 107.5(3) . . ?
C73 Si12 C77 110.9(2) . . ?
C73 Si12 C78 111.2(2) . . ?
C73 Si12 C79 110.6(2) . . ?
C77 Si12 C78 110.1(3) . . ?
C77 Si12 C79 107.0(3) . . ?
C79 Si12 C78 106.8(3) . . ?
C82 Si13 C84 111.84(19) . . ?
C83 Si13 C82 108.99(19) . . ?
C83 Si13 C84 108.9(2) . . ?
C85 Si13 C82 112.2(2) . . ?
C85 Si13 C83 107.4(2) . . ?
C85 Si13 C84 107.4(2) . . ?
C86 Si14 C82 112.97(19) . . ?
C87 Si14 C82 110.5(2) . . ?
C87 Si14 C86 106.5(2) . . ?
C87 Si14 C88 108.6(2) . . ?
C88 Si14 C82 110.78(18) . . ?
C88 Si14 C86 107.3(2) . . ?
C90 Si15 C89 111.2(2) . . ?
C90 Si15 C91 107.1(3) . . ?
C91 Si15 C89 110.5(2) . . ?
C92 Si15 C89 112.60(19) . . ?
C92 Si15 C90 107.2(2) . . ?
C92 Si15 C91 108.0(2) . . ?
C93 Si16 C89 109.52(19) . . ?
C93 Si16 C94 106.5(2) . . ?
C94 Si16 C89 112.9(2) . . ?
C95 Si16 C89 111.57(18) . . ?
C95 Si16 C93 107.1(2) . . ?
C95 Si16 C94 109.0(2) . . ?
C99 Si17 C98 109.7(2) . . ?
C99 Si17 C101 106.2(2) . . ?
C100 Si17 C98 110.7(2) . . ?
C100 Si17 C99 109.1(2) . . ?
C100 Si17 C101 109.1(3) . . ?
C101 Si17 C98 111.9(2) . . ?
C102 Si18 C98 108.7(2) . . ?
C103 Si18 C98 116.2(2) . . ?
C103 Si18 C102 106.5(3) . . ?
C104 Si18 C98 108.7(2) . . ?
C104 Si18 C102 109.3(3) . . ?
C104 Si18 C103 107.3(2) . . ?
C105 Si19 C106 109.74(19) . . ?
C105 Si19 C107 112.18(18) . . ?
C105 Si19 C108 111.31(19) . . ?
C107 Si19 C106 109.3(2) . . ?
C108 Si19 C106 106.1(2) . . ?
C108 Si19 C107 108.0(2) . . ?
C105 Si20 C109 108.08(18) . . ?
C110 Si20 C105 109.93(19) . . ?
C110 Si20 C109 107.6(2) . . ?
C111 Si20 C105 115.7(2) . . ?
C111 Si20 C109 107.6(2) . . ?
C111 Si20 C110 107.6(2) . . ?
C114 Si21 C115 109.9(2) . . ?
C114 Si21 C116 106.6(2) . . ?
C114 Si21 C117 115.6(2) . . ?
C115 Si21 C116 110.7(3) . . ?
C117 Si21 C115 106.0(3) . . ?
C117 Si21 C116 108.0(2) . . ?
C114 Si22 C118 111.7(3) . . ?
C114 Si22 C120 112.6(2) . . ?
C118 Si22 C120 106.0(3) . . ?
C119 Si22 C114 111.2(2) . . ?
C119 Si22 C118 107.8(3) . . ?
C119 Si22 C120 107.3(3) . . ?
C121 Si23 C122 109.3(2) . . ?
C123 Si23 C121 112.4(2) . . ?
C123 Si23 C122 106.2(2) . . ?
C124 Si23 C121 110.3(2) . . ?
C124 Si23 C122 107.5(2) . . ?
C124 Si23 C123 110.9(2) . . ?
C121 Si24 C125 112.9(2) . . ?
C121 Si24 C127 111.4(2) . . ?
C126 Si24 C121 110.3(2) . . ?
C126 Si24 C125 105.4(2) . . ?
C126 Si24 C127 109.1(3) . . ?
C127 Si24 C125 107.6(2) . . ?
C33 Al1 C34 118.8(2) . . ?
C33 Al1 C41 118.9(2) . . ?
C34 Al1 C41 122.3(2) . . ?
C49 Al2 C50 121.58(18) . . ?
C49 Al2 C57 114.5(2) . . ?
C50 Al2 C57 123.91(19) . . ?
C65 Al3 C66 116.9(2) . . ?
C65 Al3 C73 118.04(19) . . ?
C73 Al3 C66 125.0(2) . . ?
C81 Al4 C82 118.73(17) . . ?
C81 Al4 C89 113.14(17) . . ?
C89 Al4 C82 128.11(16) . . ?
C97 Al5 C98 119.62(17) . . ?
C97 Al5 C105 114.94(17) . . ?
C98 Al5 C105 125.44(17) . . ?
C113 Al6 C114 119.22(18) . . ?
C113 Al6 C121 113.29(17) . . ?
C121 Al6 C114 127.48(18) . . ?
C2 C1 H1 110.6 . . ?
C2 C1 C9 108.8(3) . . ?
C2 C1 C16 108.4(3) . . ?
C9 C1 H1 110.6 . . ?
C16 C1 H1 110.6 . . ?
C16 C1 C9 107.7(3) . . ?
C3 C2 C1 103.0(3) . . ?
C3 C2 C22 111.5(3) . . ?
C3 C2 C23 110.3(3) . . ?
C22 C2 C1 103.4(3) . . ?
C22 C2 C23 113.4(3) . . ?
C23 C2 C1 114.8(3) . . ?
C4 C3 C2 127.6(4) . . ?
C4 C3 C8 119.6(4) . . ?
C8 C3 C2 112.8(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 C32 119.0(4) . . ?
C6 C5 C32 121.6(4) . . ?
C5 C6 C48 122.8(4) . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 C48 118.3(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C9 112.1(3) . . ?
C7 C8 C3 120.2(4) . . ?
C7 C8 C9 127.6(3) . . ?
C8 C9 C1 103.3(3) . . ?
C8 C9 C10 112.9(3) . . ?
C8 C9 C26 111.0(3) . . ?
C10 C9 C1 103.6(3) . . ?
C10 C9 C26 110.6(3) . . ?
C26 C9 C1 115.1(3) . . ?
C11 C10 C9 127.5(3) . . ?
C11 C10 C15 120.4(3) . . ?
C15 C10 C9 112.0(3) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 C64 119.9(3) . . ?
C13 C12 C64 120.8(3) . . ?
C12 C13 C80 122.7(3) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 C80 117.7(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C16 112.3(3) . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 C16 127.4(3) . . ?
C15 C16 C1 104.2(3) . . ?
C15 C16 C17 112.8(3) . . ?
C15 C16 C29 112.2(3) . . ?
C17 C16 C1 103.5(3) . . ?
C17 C16 C29 109.7(3) . . ?
C29 C16 C1 114.1(3) . . ?
C18 C17 C16 127.3(3) . . ?
C22 C17 C16 112.1(3) . . ?
C22 C17 C18 120.6(3) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 C96 119.1(3) . . ?
C20 C19 C96 121.7(3) . . ?
C19 C20 C112 121.6(3) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 C112 118.8(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C2 112.4(3) . . ?
C17 C22 C21 120.0(3) . . ?
C21 C22 C2 127.6(3) . . ?
C2 C23 H23A 107.9 . . ?
C2 C23 H23B 107.9 . . ?
C2 C23 H23C 106.0 . . ?
C2 C23 H23D 106.0 . . ?
H23A C23 H23B 107.2 . . ?
H23C C23 H23D 106.3 . . ?
C24A C23 C2 117.6(4) . . ?
C24A C23 H23A 107.9 . . ?
C24A C23 H23B 107.9 . . ?
C24B C23 C2 125.4(7) . . ?
C24B C23 H23C 106.0 . . ?
C24B C23 H23D 106.0 . . ?
C23 C24A H24A 109.3 . . ?
C23 C24A H24B 109.3 . . ?
C23 C24A C25A 111.7(5) . . ?
H24A C24A H24B 107.9 . . ?
C25A C24A H24A 109.3 . . ?
C25A C24A H24B 109.3 . . ?
C23 C24B H24C 108.3 . . ?
C23 C24B H24D 108.3 . . ?
C23 C24B C25B 115.9(12) . . ?
H24C C24B H24D 107.4 . . ?
C25B C24B H24C 108.3 . . ?
C25B C24B H24D 108.3 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C9 C26 H26A 108.1 . . ?
C9 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 C9 116.7(4) . . ?
C27 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C28 110.7(4) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 108.3 . . ?
C16 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 C16 116.0(3) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C29 112.3(3) . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C5 174.5(5) . . ?
C32 C33 Al1 168.4(4) . . ?
Si1A C34 Al1 107.8(2) . . ?
Si1A C34 H34 102.5 . . ?
Si1B C34 H34A 110.8 . . ?
Si2A C34 Si1A 122.1(3) . . ?
Si2A C34 Al1 116.2(3) . . ?
Si2A C34 H34 102.6 . . ?
Si2B C34 Si1B 106.7(3) . . ?
Si2B C34 Al1 109.3(4) . . ?
Si2B C34 H34A 110.8 . . ?
Al1 C34 Si1B 108.3(2) . . ?
Al1 C34 H34 102.6 . . ?
Al1 C34 H34A 110.8 . . ?
Si1A C35A H35A 109.5 . . ?
Si1A C35A H35B 109.5 . . ?
Si1A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
Si1B C35B H35D 109.5 . . ?
Si1B C35B H35E 109.5 . . ?
Si1B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
Si1A C36A H36A 109.5 . . ?
Si1A C36A H36B 109.5 . . ?
Si1A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
Si1B C36B H36D 109.5 . . ?
Si1B C36B H36E 109.5 . . ?
Si1B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
Si1A C37A H37A 109.5 . . ?
Si1A C37A H37B 109.5 . . ?
Si1A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
Si2A C38A H38A 109.5 . . ?
Si2A C38A H38B 109.5 . . ?
Si2A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
Si2B C38B H38D 109.5 . . ?
Si2B C38B H38E 109.5 . . ?
Si2B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
Si2A C39A H39A 109.5 . . ?
Si2A C39A H39B 109.5 . . ?
Si2A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
Si2B C39B H39D 109.5 . . ?
Si2B C39B H39E 109.5 . . ?
Si2B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
Si2A C40A H40A 109.5 . . ?
Si2A C40A H40B 109.5 . . ?
Si2A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
Si2B C40B H40D 109.5 . . ?
Si2B C40B H40E 109.5 . . ?
Si2B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
Si3A C41 Al1 113.3(3) . . ?
Si3A C41 H41 105.6 . . ?
Si3B C41 Al1 112.3(3) . . ?
Si3B C41 H41A 100.5 . . ?
Si4A C41 Si3A 114.5(2) . . ?
Si4A C41 Al1 111.5(2) . . ?
Si4A C41 H41 105.6 . . ?
Si4B C41 Si3B 124.9(3) . . ?
Si4B C41 Al1 113.0(3) . . ?
Si4B C41 H41A 100.5 . . ?
Al1 C41 H41 105.6 . . ?
Al1 C41 H41A 100.5 . . ?
Si3A C42A H42A 109.5 . . ?
Si3A C42A H42B 109.5 . . ?
Si3A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
Si3B C42B H42D 109.5 . . ?
Si3B C42B H42E 109.5 . . ?
Si3B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
Si3A C43A H43A 109.5 . . ?
Si3A C43A H43B 109.5 . . ?
Si3A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
Si3B C43B H43D 109.5 . . ?
Si3B C43B H43E 109.5 . . ?
Si3B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
Si3A C44A H44A 109.5 . . ?
Si3A C44A H44B 109.5 . . ?
Si3A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
Si3B C44B H44D 109.5 . . ?
Si3B C44B H44E 109.5 . . ?
Si3B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
Si4A C45A H45A 109.5 . . ?
Si4A C45A H45B 109.5 . . ?
Si4A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
Si4B C45B H45D 109.5 . . ?
Si4B C45B H45E 109.5 . . ?
Si4B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
Si4A C46A H46A 109.5 . . ?
Si4A C46A H46B 109.5 . . ?
Si4A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
Si4B C46B H46D 109.5 . . ?
Si4B C46B H46E 109.5 . . ?
Si4B C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
Si4A C47A H47A 109.5 . . ?
Si4A C47A H47B 109.5 . . ?
Si4A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
Si4B C47B H47D 109.5 . . ?
Si4B C47B H47E 109.5 . . ?
Si4B C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C49 C48 C6 172.0(4) . . ?
C48 C49 Al2 165.0(4) . . ?
Si5 C50 Al2 109.9(2) . . ?
Si5 C50 H50 104.8 . . ?
Si6 C50 Si5 118.7(2) . . ?
Si6 C50 Al2 112.5(2) . . ?
Si6 C50 H50 104.8 . . ?
Al2 C50 H50 104.8 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
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 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
Si6 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 . . ?
Si7A C57 Al2 107.4(2) . . ?
Si7A C57 H57 103.4 . . ?
Si7B C57 Si8B 110.2(3) . . ?
Si7B C57 Al2 120.2(3) . . ?
Si7B C57 H57A 108.2 . . ?
Si8A C57 Si7A 119.6(3) . . ?
Si8A C57 Al2 117.2(3) . . ?
Si8A C57 H57 103.4 . . ?
Si8B C57 H57A 108.2 . . ?
Al2 C57 Si8B 101.3(3) . . ?
Al2 C57 H57 103.4 . . ?
Al2 C57 H57A 108.2 . . ?
Si7A C58A H58A 109.5 . . ?
Si7A C58A H58B 109.5 . . ?
Si7A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
Si7B C58B H58D 109.5 . . ?
Si7B C58B H58E 109.5 . . ?
Si7B C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
Si7A C59A H59A 109.5 . . ?
Si7A C59A H59B 109.5 . . ?
Si7A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
Si7B C59B H59D 109.5 . . ?
Si7B C59B H59E 109.5 . . ?
Si7B C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
Si7A C60A H60A 109.5 . . ?
Si7A C60A H60B 109.5 . . ?
Si7A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
Si7B C60B H60D 109.5 . . ?
Si7B C60B H60E 109.5 . . ?
Si7B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
Si8A C61A H61A 109.5 . . ?
Si8A C61A H61B 109.5 . . ?
Si8A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
Si8B C61B H61D 109.5 . . ?
Si8B C61B H61E 109.5 . . ?
Si8B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
Si8A C62A H62A 109.5 . . ?
Si8A C62A H62B 109.5 . . ?
Si8A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
Si8B C62B H62D 109.5 . . ?
Si8B C62B H62E 109.5 . . ?
Si8B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
Si8A C63A H63A 109.5 . . ?
Si8A C63A H63B 109.5 . . ?
Si8A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
Si8B C63B H63D 109.5 . . ?
Si8B C63B H63E 109.5 . . ?
Si8B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C65 C64 C12 177.0(4) . . ?
C64 C65 Al3 174.3(4) . . ?
Si9A C66 Si10 114.5(3) . . ?
Si9A C66 Al3 113.7(3) . . ?
Si9A C66 H66 105.3 . . ?
Si9B C66 H66A 104.7 . . ?
Si10 C66 Si9B 127.6(4) . . ?
Si10 C66 Al3 111.7(2) . . ?
Si10 C66 H66 105.3 . . ?
Si10 C66 H66A 104.7 . . ?
Al3 C66 Si9B 101.3(4) . . ?
Al3 C66 H66 105.3 . . ?
Al3 C66 H66A 104.7 . . ?
Si9A C67A H67A 109.5 . . ?
Si9A C67A H67B 109.5 . . ?
Si9A C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
Si9B C67B H67D 109.5 . . ?
Si9B C67B H67E 109.5 . . ?
Si9B C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
Si9A C68A H68A 109.5 . . ?
Si9A C68A H68B 109.5 . . ?
Si9A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
Si9B C68B H68D 109.5 . . ?
Si9B C68B H68E 109.5 . . ?
Si9B C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
Si9A C69A H69A 109.5 . . ?
Si9A C69A H69B 109.5 . . ?
Si9A C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
Si9B C69B H69D 109.5 . . ?
Si9B C69B H69E 109.5 . . ?
Si9B C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 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 . . ?
Si10 C72 H72A 109.5 . . ?
Si10 C72 H72B 109.5 . . ?
Si10 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si11 C73 Al3 109.4(2) . . ?
Si11 C73 H73 105.9 . . ?
Si12 C73 Si11 117.6(2) . . ?
Si12 C73 Al3 111.3(2) . . ?
Si12 C73 H73 105.9 . . ?
Al3 C73 H73 105.9 . . ?
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 . . ?
Si11 C76 H76A 109.5 . . ?
Si11 C76 H76B 109.5 . . ?
Si11 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 . . ?
Si12 C79 H79A 109.5 . . ?
Si12 C79 H79B 109.5 . . ?
Si12 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C13 171.2(4) . . ?
C80 C81 Al4 166.7(3) . . ?
Si13 C82 Si14 116.95(19) . . ?
Si13 C82 Al4 115.12(19) . . ?
Si13 C82 H82 102.4 . . ?
Si14 C82 Al4 114.54(19) . . ?
Si14 C82 H82 102.4 . . ?
Al4 C82 H82 102.4 . . ?
Si13 C83 H83A 109.5 . . ?
Si13 C83 H83B 109.5 . . ?
Si13 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si13 C84 H84A 109.5 . . ?
Si13 C84 H84B 109.5 . . ?
Si13 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si13 C85 H85A 109.5 . . ?
Si13 C85 H85B 109.5 . . ?
Si13 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si14 C86 H86A 109.5 . . ?
Si14 C86 H86B 109.5 . . ?
Si14 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si14 C87 H87A 109.5 . . ?
Si14 C87 H87B 109.5 . . ?
Si14 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si14 C88 H88A 109.5 . . ?
Si14 C88 H88B 109.5 . . ?
Si14 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si15 C89 Al4 111.8(2) . . ?
Si15 C89 H89 105.3 . . ?
Si16 C89 Si15 116.0(2) . . ?
Si16 C89 Al4 112.1(2) . . ?
Si16 C89 H89 105.3 . . ?
Al4 C89 H89 105.3 . . ?
Si15 C90 H90A 109.5 . . ?
Si15 C90 H90B 109.5 . . ?
Si15 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si15 C91 H91A 109.5 . . ?
Si15 C91 H91B 109.5 . . ?
Si15 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si15 C92 H92A 109.5 . . ?
Si15 C92 H92B 109.5 . . ?
Si15 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si16 C93 H93A 109.5 . . ?
Si16 C93 H93B 109.5 . . ?
Si16 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si16 C94 H94A 109.5 . . ?
Si16 C94 H94B 109.5 . . ?
Si16 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si16 C95 H95A 109.5 . . ?
Si16 C95 H95B 109.5 . . ?
Si16 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C19 176.6(4) . . ?
C96 C97 Al5 176.7(4) . . ?
Si17 C98 Al5 113.0(2) . . ?
Si17 C98 H98 105.2 . . ?
Si18 C98 Si17 118.5(2) . . ?
Si18 C98 Al5 108.40(19) . . ?
Si18 C98 H98 105.2 . . ?
Al5 C98 H98 105.2 . . ?
Si17 C99 H99A 109.5 . . ?
Si17 C99 H99B 109.5 . . ?
Si17 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si17 C100 H10A 109.5 . . ?
Si17 C100 H10B 109.5 . . ?
Si17 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Si17 C101 H10D 109.5 . . ?
Si17 C101 H10E 109.5 . . ?
Si17 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
Si18 C102 H10G 109.5 . . ?
Si18 C102 H10H 109.5 . . ?
Si18 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
Si18 C103 H10J 109.5 . . ?
Si18 C103 H10K 109.5 . . ?
Si18 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
Si18 C104 H10M 109.5 . . ?
Si18 C104 H10N 109.5 . . ?
Si18 C104 H10O 109.5 . . ?
H10M C104 H10N 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
Si19 C105 Si20 118.2(2) . . ?
Si19 C105 Al5 112.29(18) . . ?
Si19 C105 H105 106.9 . . ?
Si20 C105 Al5 104.96(17) . . ?
Si20 C105 H105 106.9 . . ?
Al5 C105 H105 106.9 . . ?
Si19 C106 H10P 109.5 . . ?
Si19 C106 H10Q 109.5 . . ?
Si19 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
Si19 C107 H10S 109.5 . . ?
Si19 C107 H10T 109.5 . . ?
Si19 C107 H10U 109.5 . . ?
H10S C107 H10T 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
Si19 C108 H10V 109.5 . . ?
Si19 C108 H10W 109.5 . . ?
Si19 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
Si20 C109 H10Y 109.5 . . ?
Si20 C109 H 109.5 . . ?
Si20 C109 HA 109.5 . . ?
H10Y C109 H 109.5 . . ?
H10Y C109 HA 109.5 . . ?
H C109 HA 109.5 . . ?
Si20 C110 H11A 109.5 . . ?
Si20 C110 H11B 109.5 . . ?
Si20 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
Si20 C111 H11D 109.5 . . ?
Si20 C111 H11E 109.5 . . ?
Si20 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C20 174.1(4) . . ?
C112 C113 Al6 170.7(4) . . ?
Si21 C114 Si22 116.7(2) . . ?
Si21 C114 Al6 104.9(2) . . ?
Si21 C114 H114 105.2 . . ?
Si22 C114 Al6 118.4(2) . . ?
Si22 C114 H114 105.2 . . ?
Al6 C114 H114 105.2 . . ?
Si21 C115 H11G 109.5 . . ?
Si21 C115 H11H 109.5 . . ?
Si21 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
Si21 C116 H11J 109.5 . . ?
Si21 C116 H11K 109.5 . . ?
Si21 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
Si21 C117 H11M 109.5 . . ?
Si21 C117 H11N 109.5 . . ?
Si21 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
Si22 C118 H11P 109.5 . . ?
Si22 C118 H11Q 109.5 . . ?
Si22 C118 H11R 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
Si22 C119 H11S 109.5 . . ?
Si22 C119 H11T 109.5 . . ?
Si22 C119 H11U 109.5 . . ?
H11S C119 H11T 109.5 . . ?
H11S C119 H11U 109.5 . . ?
H11T C119 H11U 109.5 . . ?
Si22 C120 H12A 109.5 . . ?
Si22 C120 H12B 109.5 . . ?
Si22 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
Si23 C121 Al6 103.7(2) . . ?
Si23 C121 H121 105.6 . . ?
Si24 C121 Si23 116.4(2) . . ?
Si24 C121 Al6 118.9(2) . . ?
Si24 C121 H121 105.6 . . ?
Al6 C121 H121 105.6 . . ?
Si23 C122 H12D 109.5 . . ?
Si23 C122 H12E 109.5 . . ?
Si23 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si23 C123 H12G 109.5 . . ?
Si23 C123 H12H 109.5 . . ?
Si23 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si23 C124 H12J 109.5 . . ?
Si23 C124 H12K 109.5 . . ?
Si23 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
Si24 C125 H12M 109.5 . . ?
Si24 C125 H12N 109.5 . . ?
Si24 C125 H12O 109.5 . . ?
H12M C125 H12N 109.5 . . ?
H12M C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
Si24 C126 H12P 109.5 . . ?
Si24 C126 H12Q 109.5 . . ?
Si24 C126 H12R 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
H12P C126 H12R 109.5 . . ?
H12Q C126 H12R 109.5 . . ?
Si24 C127 H12S 109.5 . . ?
Si24 C127 H12T 109.5 . . ?
Si24 C127 H12U 109.5 . . ?
H12S C127 H12T 109.5 . . ?
H12S C127 H12U 109.5 . . ?
H12T C127 H12U 109.5 . . ?
Si1B C153 H15A 109.5 . . ?
Si1B C153 H15B 109.5 . . ?
Si1B C153 H15C 109.5 . . ?
H15A C153 H15B 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
H12V C128 H12W 109.5 . . ?
H12V C128 H12X 109.5 . . ?
H12W C128 H12X 109.5 . . ?
C129 C128 H12V 109.5 . . ?
C129 C128 H12W 109.5 . . ?
C129 C128 H12X 109.5 . . ?
C128 C129 H12Y 108.8 . . ?
C128 C129 HB 108.8 . . ?
C128 C129 C130 113.8(10) . . ?
H12Y C129 HB 107.7 . . ?
C130 C129 H12Y 108.8 . . ?
C130 C129 HB 108.8 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 108.1 . . ?
C131 C130 C129 110.7(11) . . ?
C131 C130 H13A 109.5 . . ?
C131 C130 H13B 109.5 . . ?
C130 C131 H13C 108.2 . . ?
C130 C131 H13D 108.2 . . ?
C130 C131 C132 116.2(9) . . ?
H13C C131 H13D 107.4 . . ?
C132 C131 H13C 108.2 . . ?
C132 C131 H13D 108.2 . . ?
C131 C132 H13E 108.4 . . ?
C131 C132 H13F 108.4 . . ?
H13E C132 H13F 107.4 . . ?
C133 C132 C131 115.7(10) . . ?
C133 C132 H13E 108.4 . . ?
C133 C132 H13F 108.4 . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
H13J C134 H13K 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C135 C134 H13J 109.5 . . ?
C135 C134 H13K 109.5 . . ?
C135 C134 H13L 109.5 . . ?
C134 C135 H13M 107.1 . . ?
C134 C135 H13N 107.1 . . ?
C134 C135 C136 120.7(14) . . ?
H13M C135 H13N 106.8 . . ?
C136 C135 H13M 107.1 . . ?
C136 C135 H13N 107.1 . . ?
C135 C136 H13O 107.1 . . ?
C135 C136 H13P 107.1 . . ?
C135 C136 C137 120.8(13) . . ?
H13O C136 H13P 106.8 . . ?
C137 C136 H13O 107.1 . . ?
C137 C136 H13P 107.1 . . ?
C136 C137 H13Q 107.8 . . ?
C136 C137 H13R 107.8 . . ?
H13Q C137 H13R 107.2 . . ?
C138 C137 C136 117.9(15) . . ?
C138 C137 H13Q 107.8 . . ?
C138 C137 H13R 107.8 . . ?
C137 C138 H13S 109.2 . . ?
C137 C138 H13T 109.2 . . ?
C137 C138 C139 112.3(15) . . ?
H13S C138 H13T 107.9 . . ?
C139 C138 H13S 109.2 . . ?
C139 C138 H13T 109.2 . . ?
C138 C139 H13U 109.5 . . ?
C138 C139 H13V 109.5 . . ?
C138 C139 H13W 109.5 . . ?
H13U C139 H13V 109.5 . . ?
H13U C139 H13W 109.5 . . ?
H13V C139 H13W 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C141 C140 H14A 109.5 . . ?
C141 C140 H14B 109.5 . . ?
C141 C140 H14C 109.5 . . ?
C140 C141 H14D 106.4 . . ?
C140 C141 H14E 106.4 . . ?
C140 C141 C142 124(2) . . ?
H14D C141 H14E 106.5 . . ?
C142 C141 H14D 106.4 . . ?
C142 C141 H14E 106.4 . . ?
C141 C142 H14F 110.9 . . ?
C141 C142 H14G 110.9 . . ?
H14F C142 H14G 108.9 . . ?
C143 C142 C141 104(2) . . ?
C143 C142 H14F 110.9 . . ?
C143 C142 H14G 110.9 . . ?
C142 C143 H14H 109.0 . . ?
C142 C143 H14I 109.0 . . ?
C142 C143 C144 113(2) . . ?
H14H C143 H14I 107.8 . . ?
C144 C143 H14H 109.0 . . ?
C144 C143 H14I 109.0 . . ?
C143 C144 H14J 108.0 . . ?
C143 C144 H14K 108.0 . . ?
H14J C144 H14K 107.2 . . ?
C145 C144 C143 117(2) . . ?
C145 C144 H14J 108.0 . . ?
C145 C144 H14K 108.0 . . ?
C144 C145 H14L 109.5 . . ?
C144 C145 H14M 109.5 . . ?
C144 C145 H14N 109.5 . . ?
H14L C145 H14M 109.5 . . ?
H14L C145 H14N 109.5 . . ?
H14M C145 H14N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -178.2(4) . . . . ?
C1 C2 C3 C8 -1.1(4) . . . . ?
C1 C2 C22 C17 -4.5(4) . . . . ?
C1 C2 C22 C21 176.1(4) . . . . ?
C1 C2 C23 C24A -62.1(6) . . . . ?
C1 C2 C23 C24B 45.3(10) . . . . ?
C1 C9 C10 C11 -175.2(4) . . . . ?
C1 C9 C10 C15 2.0(4) . . . . ?
C1 C9 C26 C27 -66.5(5) . . . . ?
C1 C16 C17 C18 175.8(4) . . . . ?
C1 C16 C17 C22 -5.0(4) . . . . ?
C1 C16 C29 C30 -64.5(4) . . . . ?
C2 C1 C9 C8 -2.1(4) . . . . ?
C2 C1 C9 C10 -120.1(3) . . . . ?
C2 C1 C9 C26 119.0(3) . . . . ?
C2 C1 C16 C15 120.2(3) . . . . ?
C2 C1 C16 C17 2.0(4) . . . . ?
C2 C1 C16 C29 -117.2(3) . . . . ?
C2 C3 C4 C5 174.7(4) . . . . ?
C2 C3 C8 C7 -176.4(3) . . . . ?
C2 C3 C8 C9 -0.2(4) . . . . ?
C2 C23 C24A C25A 176.5(6) . . . . ?
C2 C23 C24B C25B -172.0(11) . . . . ?
C3 C2 C22 C17 105.5(4) . . . . ?
C3 C2 C22 C21 -73.9(5) . . . . ?
C3 C2 C23 C24A -177.8(4) . . . . ?
C3 C2 C23 C24B -70.5(10) . . . . ?
C3 C4 C5 C6 1.9(6) . . . . ?
C3 C4 C5 C32 -177.7(4) . . . . ?
C3 C8 C9 C1 1.4(4) . . . . ?
C3 C8 C9 C10 112.7(4) . . . . ?
C3 C8 C9 C26 -122.4(4) . . . . ?
C4 C3 C8 C7 0.9(6) . . . . ?
C4 C3 C8 C9 177.1(3) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C4 C5 C6 C48 -175.5(4) . . . . ?
C5 C6 C7 C8 -1.0(6) . . . . ?
C6 C7 C8 C3 0.7(6) . . . . ?
C6 C7 C8 C9 -174.9(4) . . . . ?
C7 C8 C9 C1 177.3(4) . . . . ?
C7 C8 C9 C10 -71.5(5) . . . . ?
C7 C8 C9 C26 53.4(5) . . . . ?
C8 C3 C4 C5 -2.2(6) . . . . ?
C8 C9 C10 C11 73.7(5) . . . . ?
C8 C9 C10 C15 -109.1(4) . . . . ?
C8 C9 C26 C27 50.4(5) . . . . ?
C9 C1 C2 C3 1.9(4) . . . . ?
C9 C1 C2 C22 118.1(3) . . . . ?
C9 C1 C2 C23 -117.9(4) . . . . ?
C9 C1 C16 C15 2.6(4) . . . . ?
C9 C1 C16 C17 -115.6(3) . . . . ?
C9 C1 C16 C29 125.3(3) . . . . ?
C9 C10 C11 C12 176.2(4) . . . . ?
C9 C10 C15 C14 -178.3(3) . . . . ?
C9 C10 C15 C16 -0.3(4) . . . . ?
C9 C26 C27 C28 -173.0(4) . . . . ?
C10 C9 C26 C27 176.6(4) . . . . ?
C10 C11 C12 C13 1.5(6) . . . . ?
C10 C11 C12 C64 -176.6(4) . . . . ?
C10 C15 C16 C1 -1.5(4) . . . . ?
C10 C15 C16 C17 110.1(4) . . . . ?
C10 C15 C16 C29 -125.4(3) . . . . ?
C11 C10 C15 C14 -0.8(6) . . . . ?
C11 C10 C15 C16 177.1(3) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C11 C12 C13 C80 -176.8(4) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C10 1.7(5) . . . . ?
C13 C14 C15 C16 -175.9(3) . . . . ?
C14 C15 C16 C1 176.3(4) . . . . ?
C14 C15 C16 C17 -72.2(5) . . . . ?
C14 C15 C16 C29 52.4(5) . . . . ?
C15 C10 C11 C12 -0.8(6) . . . . ?
C15 C16 C17 C18 63.8(5) . . . . ?
C15 C16 C17 C22 -117.0(4) . . . . ?
C15 C16 C29 C30 53.7(4) . . . . ?
C16 C1 C2 C3 -114.9(3) . . . . ?
C16 C1 C2 C22 1.2(4) . . . . ?
C16 C1 C2 C23 125.2(4) . . . . ?
C16 C1 C9 C8 115.2(3) . . . . ?
C16 C1 C9 C10 -2.8(4) . . . . ?
C16 C1 C9 C26 -123.7(3) . . . . ?
C16 C17 C18 C19 177.0(3) . . . . ?
C16 C17 C22 C2 6.2(5) . . . . ?
C16 C17 C22 C21 -174.4(3) . . . . ?
C16 C29 C30 C31 179.8(3) . . . . ?
C17 C16 C29 C30 179.9(3) . . . . ?
C17 C18 C19 C20 -3.1(5) . . . . ?
C17 C18 C19 C96 175.8(3) . . . . ?
C18 C17 C22 C2 -174.5(3) . . . . ?
C18 C17 C22 C21 4.9(6) . . . . ?
C18 C19 C20 C21 5.7(5) . . . . ?
C18 C19 C20 C112 -173.4(3) . . . . ?
C19 C20 C21 C22 -3.0(6) . . . . ?
C20 C21 C22 C2 177.0(4) . . . . ?
C20 C21 C22 C17 -2.3(6) . . . . ?
C22 C2 C3 C4 71.5(5) . . . . ?
C22 C2 C3 C8 -111.4(4) . . . . ?
C22 C2 C23 C24A 56.5(6) . . . . ?
C22 C2 C23 C24B 163.8(9) . . . . ?
C22 C17 C18 C19 -2.2(5) . . . . ?
C23 C2 C3 C4 -55.3(5) . . . . ?
C23 C2 C3 C8 121.8(4) . . . . ?
C23 C2 C22 C17 -129.4(4) . . . . ?
C23 C2 C22 C21 51.2(6) . . . . ?
C26 C9 C10 C11 -51.4(5) . . . . ?
C26 C9 C10 C15 125.8(4) . . . . ?
C29 C16 C17 C18 -62.1(5) . . . . ?
C29 C16 C17 C22 117.1(3) . . . . ?
C32 C5 C6 C7 179.3(4) . . . . ?
C32 C5 C6 C48 4.0(6) . . . . ?
C35A Si1A C34 Si2A -151.9(4) . . . . ?
C35A Si1A C34 Al1 69.6(4) . . . . ?
C36A Si1A C34 Si2A 87.2(6) . . . . ?
C36A Si1A C34 Al1 -51.3(6) . . . . ?
C37A Si1A C34 Si2A -29.0(10) . . . . ?
C37A Si1A C34 Al1 -167.5(10) . . . . ?
C38A Si2A C34 Si1A -57.6(6) . . . . ?
C38A Si2A C34 Al1 77.7(5) . . . . ?
C38B Si2B C34 Si1B -60.5(7) . . . . ?
C38B Si2B C34 Al1 56.5(7) . . . . ?
C39A Si2A C34 Si1A 64.2(9) . . . . ?
C39A Si2A C34 Al1 -160.5(8) . . . . ?
C39B Si2B C34 Si1B 68.2(14) . . . . ?
C39B Si2B C34 Al1 -174.9(14) . . . . ?
C40A Si2A C34 Si1A -177.1(4) . . . . ?
C40A Si2A C34 Al1 -41.7(5) . . . . ?
C40B Si2B C34 Si1B -176.0(5) . . . . ?
C40B Si2B C34 Al1 -59.1(7) . . . . ?
C42B Si3B C41 Si4B 159.9(7) . . . . ?
C42B Si3B C41 Al1 -56.8(7) . . . . ?
C43B Si3B C41 Si4B -80.5(8) . . . . ?
C43B Si3B C41 Al1 62.7(7) . . . . ?
C44B Si3B C41 Si4B 37.6(8) . . . . ?
C44B Si3B C41 Al1 -179.2(7) . . . . ?
C45A Si4A C41 Si3A 83.4(6) . . . . ?
C45A Si4A C41 Al1 -46.8(6) . . . . ?
C45B Si4B C41 Si3B 47.0(9) . . . . ?
C45B Si4B C41 Al1 -96.0(8) . . . . ?
C46A Si4A C41 Si3A -158.6(4) . . . . ?
C46A Si4A C41 Al1 71.2(4) . . . . ?
C46B Si4B C41 Si3B 166.9(6) . . . . ?
C46B Si4B C41 Al1 23.9(7) . . . . ?
C47A Si4A C41 Si3A -42.8(5) . . . . ?
C47A Si4A C41 Al1 -173.0(4) . . . . ?
C47B Si4B C41 Si3B -70.8(8) . . . . ?
C47B Si4B C41 Al1 146.2(8) . . . . ?
C48 C6 C7 C8 174.5(4) . . . . ?
C51 Si5 C50 Si6 68.4(3) . . . . ?
C51 Si5 C50 Al2 -160.1(3) . . . . ?
C52 Si5 C50 Si6 -54.3(3) . . . . ?
C52 Si5 C50 Al2 77.2(3) . . . . ?
C53 Si5 C50 Si6 -173.3(3) . . . . ?
C53 Si5 C50 Al2 -41.7(3) . . . . ?
C54 Si6 C50 Si5 91.5(3) . . . . ?
C54 Si6 C50 Al2 -38.9(3) . . . . ?
C55 Si6 C50 Si5 -30.7(3) . . . . ?
C55 Si6 C50 Al2 -161.0(2) . . . . ?
C56 Si6 C50 Si5 -150.7(2) . . . . ?
C56 Si6 C50 Al2 78.9(3) . . . . ?
C58B Si7B C57 Si8B 77.8(7) . . . . ?
C58B Si7B C57 Al2 -39.3(8) . . . . ?
C59B Si7B C57 Si8B -162.7(7) . . . . ?
C59B Si7B C57 Al2 80.2(7) . . . . ?
C60B Si7B C57 Si8B -45.0(8) . . . . ?
C60B Si7B C57 Al2 -162.1(7) . . . . ?
C61A Si8A C57 Si7A -50.0(5) . . . . ?
C61A Si8A C57 Al2 82.7(5) . . . . ?
C62A Si8A C57 Si7A 71.9(5) . . . . ?
C62A Si8A C57 Al2 -155.4(4) . . . . ?
C63A Si8A C57 Si7A -169.2(4) . . . . ?
C63A Si8A C57 Al2 -36.5(5) . . . . ?
C64 C12 C13 C14 177.5(4) . . . . ?
C64 C12 C13 C80 1.2(6) . . . . ?
C67A Si9A C66 Si10 154.1(4) . . . . ?
C67A Si9A C66 Al3 -75.8(5) . . . . ?
C68A Si9A C66 Si10 -87.9(5) . . . . ?
C68A Si9A C66 Al3 42.2(6) . . . . ?
C69A Si9A C66 Si10 34.7(6) . . . . ?
C69A Si9A C66 Al3 164.8(5) . . . . ?
C70 Si10 C66 Si9A 172.8(3) . . . . ?
C70 Si10 C66 Si9B 166.7(5) . . . . ?
C70 Si10 C66 Al3 41.7(3) . . . . ?
C71 Si10 C66 Si9A -69.6(4) . . . . ?
C71 Si10 C66 Si9B -75.7(5) . . . . ?
C71 Si10 C66 Al3 159.4(3) . . . . ?
C72 Si10 C66 Si9A 51.6(4) . . . . ?
C72 Si10 C66 Si9B 45.5(5) . . . . ?
C72 Si10 C66 Al3 -79.4(3) . . . . ?
C74 Si11 C73 Si12 -81.8(3) . . . . ?
C74 Si11 C73 Al3 46.4(3) . . . . ?
C75 Si11 C73 Si12 39.7(4) . . . . ?
C75 Si11 C73 Al3 167.9(3) . . . . ?
C76 Si11 C73 Si12 159.3(3) . . . . ?
C76 Si11 C73 Al3 -72.5(3) . . . . ?
C77 Si12 C73 Si11 -74.2(3) . . . . ?
C77 Si12 C73 Al3 158.5(2) . . . . ?
C78 Si12 C73 Si11 48.7(3) . . . . ?
C78 Si12 C73 Al3 -78.6(3) . . . . ?
C79 Si12 C73 Si11 167.3(2) . . . . ?
C79 Si12 C73 Al3 40.0(3) . . . . ?
C80 C13 C14 C15 175.4(3) . . . . ?
C83 Si13 C82 Si14 165.7(3) . . . . ?
C83 Si13 C82 Al4 -55.4(3) . . . . ?
C84 Si13 C82 Si14 -73.8(3) . . . . ?
C84 Si13 C82 Al4 65.0(3) . . . . ?
C85 Si13 C82 Si14 46.9(3) . . . . ?
C85 Si13 C82 Al4 -174.2(2) . . . . ?
C86 Si14 C82 Si13 40.9(3) . . . . ?
C86 Si14 C82 Al4 -98.2(2) . . . . ?
C87 Si14 C82 Si13 -78.3(3) . . . . ?
C87 Si14 C82 Al4 142.6(2) . . . . ?
C88 Si14 C82 Si13 161.3(2) . . . . ?
C88 Si14 C82 Al4 22.2(3) . . . . ?
C90 Si15 C89 Si16 -164.0(2) . . . . ?
C90 Si15 C89 Al4 -33.8(3) . . . . ?
C91 Si15 C89 Si16 77.2(3) . . . . ?
C91 Si15 C89 Al4 -152.6(2) . . . . ?
C92 Si15 C89 Si16 -43.7(3) . . . . ?
C92 Si15 C89 Al4 86.5(3) . . . . ?
C93 Si16 C89 Si15 -162.2(2) . . . . ?
C93 Si16 C89 Al4 67.7(2) . . . . ?
C94 Si16 C89 Si15 -43.8(3) . . . . ?
C94 Si16 C89 Al4 -173.9(2) . . . . ?
C95 Si16 C89 Si15 79.4(3) . . . . ?
C95 Si16 C89 Al4 -50.7(3) . . . . ?
C96 C19 C20 C21 -173.2(3) . . . . ?
C96 C19 C20 C112 7.7(6) . . . . ?
C99 Si17 C98 Si18 177.2(2) . . . . ?
C99 Si17 C98 Al5 -54.4(3) . . . . ?
C100 Si17 C98 Si18 -62.4(3) . . . . ?
C100 Si17 C98 Al5 66.0(3) . . . . ?
C101 Si17 C98 Si18 59.5(3) . . . . ?
C101 Si17 C98 Al5 -172.1(3) . . . . ?
C102 Si18 C98 Si17 97.7(3) . . . . ?
C102 Si18 C98 Al5 -32.8(3) . . . . ?
C103 Si18 C98 Si17 -22.3(3) . . . . ?
C103 Si18 C98 Al5 -152.8(2) . . . . ?
C104 Si18 C98 Si17 -143.4(3) . . . . ?
C104 Si18 C98 Al5 86.1(3) . . . . ?
C106 Si19 C105 Si20 -172.1(2) . . . . ?
C106 Si19 C105 Al5 -49.7(3) . . . . ?
C107 Si19 C105 Si20 -50.5(3) . . . . ?
C107 Si19 C105 Al5 71.9(2) . . . . ?
C108 Si19 C105 Si20 70.7(3) . . . . ?
C108 Si19 C105 Al5 -166.9(2) . . . . ?
C109 Si20 C105 Si19 96.8(2) . . . . ?
C109 Si20 C105 Al5 -29.2(2) . . . . ?
C110 Si20 C105 Si19 -146.0(2) . . . . ?
C110 Si20 C105 Al5 88.0(2) . . . . ?
C111 Si20 C105 Si19 -23.8(3) . . . . ?
C111 Si20 C105 Al5 -149.8(2) . . . . ?
C112 C20 C21 C22 176.1(4) . . . . ?
C115 Si21 C114 Si22 -155.9(3) . . . . ?
C115 Si21 C114 Al6 71.0(3) . . . . ?
C116 Si21 C114 Si22 84.1(3) . . . . ?
C116 Si21 C114 Al6 -49.0(3) . . . . ?
C117 Si21 C114 Si22 -36.0(3) . . . . ?
C117 Si21 C114 Al6 -169.1(2) . . . . ?
C118 Si22 C114 Si21 65.4(3) . . . . ?
C118 Si22 C114 Al6 -167.8(3) . . . . ?
C119 Si22 C114 Si21 -55.0(3) . . . . ?
C119 Si22 C114 Al6 71.8(3) . . . . ?
C120 Si22 C114 Si21 -175.4(3) . . . . ?
C120 Si22 C114 Al6 -48.7(3) . . . . ?
C122 Si23 C121 Si24 -161.6(2) . . . . ?
C122 Si23 C121 Al6 -29.1(3) . . . . ?
C123 Si23 C121 Si24 -44.0(3) . . . . ?
C123 Si23 C121 Al6 88.5(3) . . . . ?
C124 Si23 C121 Si24 80.4(3) . . . . ?
C124 Si23 C121 Al6 -147.1(2) . . . . ?
C125 Si24 C121 Si23 -39.0(3) . . . . ?
C125 Si24 C121 Al6 -164.1(2) . . . . ?
C126 Si24 C121 Si23 -156.6(3) . . . . ?
C126 Si24 C121 Al6 78.3(3) . . . . ?
C127 Si24 C121 Si23 82.1(3) . . . . ?
C127 Si24 C121 Al6 -42.9(3) . . . . ?
C128 C129 C130 C131 179.1(11) . . . . ?
C129 C130 C131 C132 179.8(11) . . . . ?
C130 C131 C132 C133 -178.6(13) . . . . ?
C134 C135 C136 C137 179.4(13) . . . . ?
C135 C136 C137 C138 -177.3(13) . . . . ?
C136 C137 C138 C139 177.7(12) . . . . ?
C140 C141 C142 C143 173(3) . . . . ?
C141 C142 C143 C144 172(3) . . . . ?
C142 C143 C144 C145 68(5) . . . . ?

_olex2_date_sample_data_collection 2023-11-22
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 1.170
_oxdiff_exptl_absorpt_empirical_full_min 0.890


_vrf_PLAT049_10                  
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9852 Check 
RESPONSE: Due to bulky bis(trimethylsilyl)methyl groups.
;
_vrf_PLAT097_10                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.94 eA-3  
RESPONSE: Due to highly disordered trimethylsilyl groups and solvent molecules the residual positive electron density could indicate an additional disorder, but this could not be modeled reasonably.
;
_vrf_PLAT910_10                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         81 Note  
RESPONSE: Can be expected when a beamstop is used.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10x3BisPhos
_database_code_depnum_ccdc_archive 'CCDC 2325787'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

# was franke26_mo2

_audit_creation_date             2023-10-27
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
maurice.franke@uni-bielefeld.de
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C151 H322 Al6 P6 Si27, 5[C6H6]'
_chemical_formula_sum            'C181 H352 Al6 P6 Si27'
_chemical_formula_weight         3634.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C151 H334 Al6 P6 Si27'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   25.0396(4)
_cell_length_b                   25.2861(5)
_cell_length_c                   28.1063(5)
_cell_angle_alpha                95.7620(10)
_cell_angle_beta                 106.883(2)
_cell_angle_gamma                118.836(2)
_cell_volume                     14290.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    105809
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      28.5940
_cell_measurement_theta_min      3.5120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -5 1 0.0934
2 5 -1 0.0934
-1 2 5 0.0942
1 -2 -5 0.0942
3 -5 4 0.1880
-3 5 -4 0.1880
-3 5 2 0.1508
3 -5 -2 0.1508
-4 -1 5 0.0951
4 1 -5 0.0951
-5 1 2 0.1686
5 -2 -2 0.1373
-2 0 -5 0.1403
2 0 5 0.1403
0 -2 5 0.1418

_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.187
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
-2.0197 -4.9973 1.0339 0.0660 0.1498 0.1240
2.0197 4.9973 -1.0339 -0.0660 -0.1498 -0.1240
-0.9612 1.9804 4.9907 0.1062 -0.0771 -0.0800
0.9612 -1.9804 -4.9907 -0.1062 0.0771 0.0800
3.0178 -5.0181 3.9609 0.1068 -0.0670 0.1214
-3.0178 5.0181 -3.9609 -0.1068 0.0670 -0.1214
-2.9767 4.9940 2.0187 0.0296 -0.0212 -0.1504
2.9767 -4.9940 -2.0187 -0.0296 0.0212 0.1504
-3.9833 -1.0124 5.0357 0.1420 0.0838 -0.0070
3.9833 1.0124 -5.0357 -0.1420 -0.0838 0.0070
-4.9994 1.0001 2.0536 0.0663 0.1242 -0.0483
4.9954 -1.9995 -2.0511 -0.0599 -0.1051 0.0750
-2.0411 0.0236 -4.9579 -0.1027 0.1425 0.0194
2.0411 -0.0236 4.9579 0.1027 -0.1425 -0.0194
0.0264 -2.0188 4.9879 0.1266 -0.0353 0.0293

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            598233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.213
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00   4.00   1.00   35.00    --  -16.85 113.00  13.00   66
  2  ω     10.00  62.00   1.00   35.00    --   17.48-113.00 -78.00   52
  3  ω    -48.00 -21.00   1.00   35.00    --  -16.85  77.00-180.00   27
  4  ω    -91.00 -61.00   1.00   35.00    --  -16.85 153.00  73.52   30
  5  ω    -42.00  15.00   1.00   35.00    --  -16.85 -77.00 -60.00   57
  6  ω      2.00  42.00   1.00   35.00    --  -16.85  77.00-180.00   40
  7  ω    -30.00  52.00   1.00   35.00    --  -16.85  38.00   0.00   82
  8  ω    -90.00 -64.00   1.00   35.00    --  -16.85 152.00 -68.76   26
  9  ω    -51.00 -20.00   1.00   35.00    --  -16.85 152.00 -68.76   31
 10  ω     -9.00  76.00   1.00   35.00    --   17.48  57.00-120.00   85
 11  ω     24.00  89.00   1.00   35.00    --   17.48  38.00 -60.00   65
 12  ω      0.00  83.00   1.00   35.00    --   17.48  19.00-180.00   83
 13  ω    -50.00  40.00   1.00   35.00    --   17.48 -38.00 120.00   90
 14  ω     -9.00  88.00   1.00   35.00    --   17.48  57.00  90.00   97
 15  ω    -53.00 -28.00   1.00   35.00    --  -16.54 113.00  13.00   25
 16  ω     47.00  72.00   1.00   35.00    --   17.16 178.00 -90.00   25
 17  ω    -89.00   6.00   1.00   35.00    --  -16.54 -38.00-120.00   95
 18  ω    -83.00 -15.00   1.00   35.00    --  -16.54 143.00  36.97   68
 19  ω    -91.00 -20.00   1.00   35.00    --  -16.54 153.00  13.12   71
 20  ω    -89.00 -20.00   1.00   35.00    --  -16.54 152.00 -24.04   69
 21  ω    -39.00  56.00   1.00   35.00    --  -16.54  38.00 120.00   95
 22  ω    -91.00 -21.00   1.00   35.00    --  -16.54 154.00 100.31   70
 23  ω    -91.00 -20.00   1.00   35.00    --  -16.54 153.00-125.46   71
 24  ω    -69.00  44.00   1.00   35.00    --   17.16   0.00-180.00  113
 25  ω    -14.00  42.00   1.00   35.00    --   17.16  77.00-180.00   56
 26  ω    -20.00  96.00   1.00   35.00    --   17.16  19.00 -30.00  116
 27  ω    -14.00  42.00   1.00   35.00    --   17.16  77.00-150.00   56
 28  ω     21.00  92.00   1.00   35.00    --   17.16-154.00 -38.34   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051776000
_diffrn_orient_matrix_UB_12      -0.0063920000
_diffrn_orient_matrix_UB_13      0.0228174000
_diffrn_orient_matrix_UB_21      -0.0346393000
_diffrn_orient_matrix_UB_22      -0.0189955000
_diffrn_orient_matrix_UB_23      -0.0145810000
_diffrn_orient_matrix_UB_31      0.0022736000
_diffrn_orient_matrix_UB_32      -0.0267516000
_diffrn_orient_matrix_UB_33      -0.0049668000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                36173
_reflns_number_total             50346
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1974
_refine_ls_number_reflns         50346
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.060
_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)+(0.1094P)²+47.0668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2542
_refine_special_details          
;
Disorder over to sites of Si3 to Si8, Si25, Al1, P1, P2, C41 to C47,  C50 to C59, C61, C63, C129, C131 to C136 in ratio 82:20, Si12 C77 to C79 in ratio 90:10, Si27, C147, C148 in Ratio 88:12, Si21, Si22, C114 to C120 in ratio 80:20. The ADP's of the disordered atoms were constrained to be same pairwisely.
Solvent C6H6 was disordered and partially occupied, therefore a solvent mask was calculated and 433 electrons were 
found in a volume of 5445Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
5[C6H6] per Asymmetric Unit 
which account for 420 electrons 
per unit cell.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Si12-C79 \\sim Si12-C77 \\sim Si12-C78 \\sim Si30-C172 \\sim Si30-C171 \\sim
Si30-C173
 with sigma of 0.02
 Si25-C132 \\sim Si28-C183
 with sigma of 0.02
 Si3B-C155 \\sim Si3-C44 \\sim Si3B-C154 \\sim Si3-C43 \\sim Si3B-C153 \\sim
Si3-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Si27) = Uanis(Si31)
Uanis(Si21) = Uanis(Si29)
Uanis(Si22) = Uanis(Si32)
Uanis(Si3) = Uanis(Si3B)
Uanis(Si25) = Uanis(Si28)
Uanis(Si8B) = Uanis(Si8)
Uanis(Si5B) = Uanis(Si5)
Uanis(Si6B) = Uanis(Si6)
Uanis(P1) = Uanis(P1B)
Uanis(P2B) = Uanis(P2)
Uanis(Al2B) = Uanis(Al2)
Uanis(Si12) = Uanis(Si30)
Uanis(C132) = Uanis(C183)
Uanis(C152) = Uanis(C41)
Uanis(C154) = Uanis(C43)
Uanis(C177) = Uanis(C116)
Uanis(C175) = Uanis(C117)
Uanis(C176) = Uanis(C115)
Uanis(C114) = Uanis(C174)
Uanis(C172) = Uanis(C78)
Uanis(C47) = Uanis(C158)
Uanis(C148) = Uanis(C187)
Uanis(C147) = Uanis(C188)
Uanis(C77) = Uanis(C173)
Uanis(C171) = Uanis(C79)
Uanis(Si4B) = Uanis(Si4)
Uanis(C45) = Uanis(C156)
Uanis(C157) = Uanis(C46)
Uanis(C158) = Uanis(C47)
Uanis(C160) = Uanis(C51)
Uanis(C161) = Uanis(C52)
Uanis(C162) = Uanis(C53)
Uanis(C163) = Uanis(C54)
Uanis(C55) = Uanis(C164)
Uanis(C56) = Uanis(C165)
Uanis(C58) = Uanis(C167)
Uanis(C57) = Uanis(C166)
Uanis(C134) = Uanis(C185)
Uanis(C135) = Uanis(C186)
Uanis(C133) = Uanis(C184)
Uanis(C59) = Uanis(C168)
Uanis(C159) = Uanis(C50)
Uanis(C178) = Uanis(C120)
Uanis(C131) = Uanis(C182)
Uanis(C42) = Uanis(C153)
Uanis(C44) = Uanis(C155)
Uanis(C61) = Uanis(C169)
Uanis(C169) = Uanis(C61)
Uanis(C63) = Uanis(C170)
Uanis(C118) = Uanis(C179)
Uanis(C119) = Uanis(C180)
Uanis(C181) = Uanis(C129)
4. Others
 Sof(P1B)=Sof(P2B)=Sof(Si3B)=Sof(Si4B)=Sof(Si5B)=Sof(Si6B)=Sof(Si7B)=Sof(Si8B)=
 Sof(Si28)=Sof(Al1B)=Sof(Al2B)=Sof(H34A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=
 Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(HB)=Sof(HC)=Sof(HD)=Sof(H13Q)=Sof(H13R)=
 Sof(HH)=Sof(HI)=Sof(H14H)=Sof(H14I)=Sof(C152)=Sof(H152)=Sof(C153)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C154)=Sof(H15G)=Sof(H15H)=Sof(H15I)=Sof(C155)=
 Sof(H15V)=Sof(H15W)=Sof(H15X)=Sof(C156)=Sof(H15S)=Sof(H15T)=Sof(H15U)=
 Sof(C157)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C158)=Sof(H15J)=Sof(H15K)=
 Sof(H15L)=Sof(C159)=Sof(H159)=Sof(C160)=Sof(H16G)=Sof(H16H)=Sof(H16I)=
 Sof(C161)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C162)=Sof(H16V)=Sof(H16W)=
 Sof(H16X)=Sof(C163)=Sof(H16S)=Sof(H16T)=Sof(H16U)=Sof(C164)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C165)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C166)=
 Sof(H166)=Sof(C167)=Sof(H16Y)=Sof(HM)=Sof(HN)=Sof(C168)=Sof(H16M)=Sof(H16N)=
 Sof(H16O)=Sof(C169)=Sof(H16P)=Sof(H16Q)=Sof(H16R)=Sof(C170)=Sof(H17Y)=Sof(HP)=
 Sof(HQ)=Sof(C181)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(C182)=Sof(H18X)=Sof(H18Y)=
 Sof(HO)=Sof(C183)=Sof(H18R)=Sof(H18S)=Sof(H18T)=Sof(C184)=Sof(H18P)=Sof(H18Q)=
 Sof(C185)=Sof(H18U)=Sof(H18V)=Sof(H18W)=Sof(C186)=Sof(H18G)=Sof(H18H)=
 Sof(H18I)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(Si3)=Sof(Si4)=Sof(Si5)=Sof(Si6)=Sof(Si7)=Sof(Si8)=
 Sof(Si25)=Sof(Al1)=Sof(Al2)=Sof(H34)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C50)=Sof(H50)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(H)=Sof(H12Y)=Sof(HA)=Sof(C129)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H13O)=
 Sof(H13P)=Sof(C131)=Sof(H13F)=Sof(H13G)=Sof(H13H)=Sof(C132)=Sof(H13S)=
 Sof(H13T)=Sof(H13U)=Sof(C133)=Sof(H13D)=Sof(H13E)=Sof(C134)=Sof(H13V)=
 Sof(H13W)=Sof(H13X)=Sof(C135)=Sof(H13I)=Sof(H13J)=Sof(H13K)=Sof(H14Y)=Sof(HJ)=
 Sof(H14F)=Sof(H14G)=FVAR(1)
 Sof(Si30)=Sof(H73A)=Sof(C171)=Sof(H17M)=Sof(H17N)=Sof(H17O)=Sof(C172)=
 Sof(H17S)=Sof(H17T)=Sof(H17U)=Sof(C173)=Sof(H17P)=Sof(H17Q)=Sof(H17R)=1-FVAR(2)
 Sof(Si12)=Sof(H73)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=
 Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(2)
 Sof(Si31)=Sof(C187)=Sof(H18M)=Sof(H18N)=Sof(H18O)=Sof(C188)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(Si27)=Sof(C147)=Sof(H14M)=Sof(H14N)=Sof(H14O)=Sof(C148)=Sof(H14Z)=Sof(HK)=
 Sof(HL)=FVAR(3)
 Sof(Si29)=Sof(Si32)=Sof(C174)=Sof(H174)=Sof(C175)=Sof(H17J)=Sof(H17K)=
 Sof(H17L)=Sof(C176)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C177)=Sof(H17V)=
 Sof(H17W)=Sof(H17X)=Sof(C178)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C179)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C180)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(4)
 Sof(Si21)=Sof(Si22)=Sof(C114)=Sof(H114)=Sof(C115)=Sof(H11G)=Sof(H11H)=
 Sof(H11I)=Sof(C116)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C117)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C118)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C119)=
 Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C120)=Sof(H12M)=Sof(H12N)=Sof(H12O)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C34(H34A), C34(H34), C41(H41), C50(H50), C57(H57), C66(H66),
 C73(H73A), C73(H73), C82(H82), C89(H89), C98(H98), C105(H105), C114(H114),
 C121(H121), C152(H152), C159(H159), C166(H166), C174(H174)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B), C130(H13O,H13P), C130(H13Q,H13R), C133(H13D,H13E),
 C138(H13Z,HG), C141(H14D,H14E), C146(HH,HI), C146(H14Y,HJ), C149(H14H,H14I),
 C149(H14F,H14G), C184(H18P,H18Q)
5.c Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C60(H60D,H60E,H60F), C122(H12P,H12Q,H12R), C153(H15A,
 H15B,H15C), C154(H15G,H15H,H15I), C155(H15V,H15W,H15X), C156(H15S,H15T,H15U),
 C157(H15D,H15E,H15F), C158(H15J,H15K,H15L), C160(H16G,H16H,H16I), C161(H16J,
 H16K,H16L), C162(H16V,H16W,H16X), C163(H16S,H16T,H16U), C164(H16D,H16E,H16F),
 C165(H16A,H16B,H16C), C167(H16Y,HM,HN), C168(H16M,H16N,H16O), C169(H16P,H16Q,
 H16R), C170(H17Y,HP,HQ), C171(H17M,H17N,H17O), C172(H17S,H17T,H17U), C173(H17P,
 H17Q,H17R), C175(H17J,H17K,H17L), C176(H17G,H17H,H17I), C177(H17V,H17W,H17X),
 C178(H17D,H17E,H17F), C179(H17A,H17B,H17C), C180(H18A,H18B,H18C), C181(H18J,
 H18K,H18L), C182(H18X,H18Y,HO), C183(H18R,H18S,H18T), C185(H18U,H18V,H18W),
 C186(H18G,H18H,H18I), C187(H18M,H18N,H18O), C188(H18D,H18E,H18F)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C18(H18), C21(H21)
5.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C62(H62D,H62E,
 H62F), C63(H63A,H63B,H63C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,
 H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C83(H83A,H83B,H83C), C84(H84A,
 H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C99(H99A,
 H99B,H99C), C100(H10A,H10B,H10C), C101(H10M,H10N,H10O), C102(H10G,H10H,H10I),
 C103(H10P,H10Q,H10R), C104(H10Y,HR,HS), C106(H10S,H10T,H10U), C107(H10J,H10K,
 H10L), C108(H10V,H10W,H10X), C109(H10D,H10E,H10F), C110(H11J,H11K,H11L),
 C111(H11D,H11E,H11F), C115(H11G,H11H,H11I), C116(H11M,H11N,H11O), C117(H11A,
 H11B,H11C), C118(H11P,H11Q,H11R), C119(H11S,H11T,H11U), C120(H12M,H12N,H12O),
 C123(H12G,H12H,H12I), C124(H12S,H12T,H12U), C125(H12D,H12E,H12F), C126(H12V,
 H12W,H12X), C127(H12J,H12K,H12L), C128(H,H12Y,HA), C128(HB,HC,HD), C129(H12A,
 H12B,H12C), C131(H13F,H13G,H13H), C132(H13S,H13T,H13U), C134(H13V,H13W,H13X),
 C135(H13I,H13J,H13K), C136(H13Y,HE,HF), C137(H13A,H13B,H13C), C139(H13L,H13M,
 H13N), C140(H14P,H14Q,H14R), C142(H14S,H14T,H14U), C143(H14J,H14K,H14L),
 C144(H14V,H14W,H14X), C145(H14A,H14B,H14C), C147(H14M,H14N,H14O), C148(H14Z,HK,
 HL), C150(H15P,H15Q,H15R), C151(H15M,H15N,H15O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.31187(11) 0.91190(11) 0.19646(6) 0.0281(4) Uani 0.820(3) 1 d . . P A 1
P1B P 0.3213(7) 0.9175(7) 0.2126(4) 0.0281(4) Uani 0.180(3) 1 d . . P A 2
P2 P 0.28647(11) 0.89135(8) 0.38647(7) 0.0369(4) Uani 0.820(3) 1 d . . P A 1
P2B P 0.3165(5) 0.8995(4) 0.4013(4) 0.0369(4) Uani 0.180(3) 1 d . . P A 2
P3 P -0.18737(6) 0.27276(6) 0.24759(5) 0.0374(3) Uani 1 1 d . . . . .
P4 P 0.00371(6) 0.26715(5) 0.40743(5) 0.0303(3) Uani 1 1 d . . . . .
P5 P 0.47559(6) 0.39370(6) 0.20463(5) 0.0349(3) Uani 1 1 d . . . . .
P6 P 0.61802(6) 0.61816(6) 0.36903(5) 0.0386(3) Uani 1 1 d . . . . .
Si1 Si 0.31117(9) 0.80794(8) 0.07042(6) 0.0535(4) Uani 1 1 d . . . . .
Si2 Si 0.44760(10) 0.82363(9) 0.13145(8) 0.0624(5) Uani 1 1 d . . . . .
Si3 Si 0.53749(13) 0.99830(14) 0.29672(8) 0.0492(6) Uani 0.820(3) 1 d D . P A 1
Si3B Si 0.5405(8) 0.9931(8) 0.3121(5) 0.0492(6) Uani 0.180(3) 1 d D . P A 2
Si4 Si 0.50860(10) 1.03188(10) 0.19066(8) 0.0407(5) Uani 0.820(3) 1 d . . P A 1
Si4B Si 0.5194(6) 1.0376(6) 0.2124(4) 0.0407(5) Uani 0.180(3) 1 d . . P A 2
Si5 Si 0.06081(12) 0.78028(10) 0.29301(10) 0.0456(5) Uani 0.820(3) 1 d . . P A
1
Si5B Si 0.0863(6) 0.7917(5) 0.3175(5) 0.0456(5) Uani 0.180(3) 1 d . . P A 2
Si6 Si 0.09251(12) 0.79028(9) 0.41271(9) 0.0440(5) Uani 0.820(3) 1 d . . P A 1
Si6B Si 0.1283(7) 0.8058(5) 0.4373(5) 0.0440(5) Uani 0.180(3) 1 d . . P A 2
Si7 Si 0.15634(16) 0.64292(15) 0.37572(14) 0.0289(6) Uani 0.820(3) 1 d . . P A
1
Si7B Si 0.1768(10) 0.6472(12) 0.3878(9) 0.060(6) Uani 0.180(3) 1 d . . P A 2
Si8 Si 0.28784(11) 0.75428(11) 0.45981(9) 0.0401(5) Uani 0.820(3) 1 d . . P A 1
Si8B Si 0.3097(6) 0.7548(6) 0.4696(5) 0.0401(5) Uani 0.180(3) 1 d . . P A 2
Si9 Si -0.22264(9) 0.36924(11) 0.14399(6) 0.0627(5) Uani 1 1 d . . . . .
Si10 Si -0.14899(9) 0.49879(9) 0.22774(7) 0.0546(4) Uani 1 1 d . . . . .
Si11 Si -0.11300(7) 0.43197(7) 0.39905(5) 0.0363(3) Uani 1 1 d . . . . .
Si12 Si -0.26417(7) 0.34579(8) 0.32871(6) 0.0371(4) Uani 0.904(3) 1 d D . P B 1
Si13 Si 0.03848(6) 0.15788(6) 0.28777(5) 0.0355(3) Uani 1 1 d . . . . .
Si14 Si 0.12805(6) 0.18622(6) 0.40501(5) 0.0341(3) Uani 1 1 d . . . . .
Si15 Si 0.24096(6) 0.39332(6) 0.38461(5) 0.0318(3) Uani 1 1 d . . . . .
Si16 Si 0.19704(6) 0.42522(6) 0.47135(5) 0.0317(3) Uani 1 1 d . . . . .
Si17 Si 0.28289(7) 0.24980(7) 0.10929(5) 0.0406(3) Uani 1 1 d . . . . .
Si18 Si 0.23691(6) 0.21188(6) 0.20088(5) 0.0355(3) Uani 1 1 d . . . . .
Si19 Si 0.46031(6) 0.32726(6) 0.35658(5) 0.0319(3) Uani 1 1 d . . . . .
Si20 Si 0.44142(6) 0.22748(6) 0.26610(5) 0.0337(3) Uani 1 1 d . . . . .
Si21 Si 0.63486(15) 0.7522(2) 0.26059(15) 0.0470(8) Uani 0.804(10) 1 d . . P C
1
Si22 Si 0.69995(13) 0.82216(13) 0.38054(17) 0.0369(7) Uani 0.804(10) 1 d . . P
C 1
Si23 Si 0.47129(7) 0.72709(7) 0.35048(5) 0.0391(3) Uani 1 1 d . . . . .
Si24 Si 0.51045(7) 0.66572(7) 0.43480(6) 0.0444(3) Uani 1 1 d . . . . .
Si25 Si 0.29953(10) 0.97131(9) 0.30048(8) 0.0312(4) Uani 0.820(3) 1 d D . P A 1
Si26 Si -0.15162(6) 0.19611(6) 0.32645(6) 0.0414(3) Uani 1 1 d . . . . .
Si27 Si 0.61725(11) 0.52361(10) 0.2763(2) 0.0407(7) Uani 0.882(13) 1 d . . P D
1
Si28 Si 0.3184(5) 0.9810(5) 0.3188(4) 0.0312(4) Uani 0.180(3) 1 d D . P A 2
Si29 Si 0.6217(7) 0.7291(8) 0.2444(6) 0.0470(8) Uani 0.196(10) 1 d . . P C 2
Si30 Si -0.2701(7) 0.3713(7) 0.3045(6) 0.0371(4) Uani 0.096(3) 1 d D . P B 2
Si31 Si 0.6205(10) 0.5242(9) 0.2965(12) 0.0407(7) Uani 0.118(13) 1 d . . P D 2
Si32 Si 0.6942(7) 0.8145(6) 0.3611(6) 0.0369(7) Uani 0.196(10) 1 d . . P C 2
Al1 Al 0.3986(3) 0.8905(3) 0.1925(2) 0.0263(9) Uani 0.820(3) 1 d . . P A 1
Al1B Al 0.4106(16) 0.9001(15) 0.2035(12) 0.048(8) Uani 0.180(3) 1 d . . P A 2
Al2 Al 0.19450(11) 0.78035(9) 0.36776(8) 0.0312(4) Uani 0.820(3) 1 d . . P A 1
Al2B Al 0.2222(5) 0.7896(5) 0.3838(4) 0.0312(4) Uani 0.180(3) 1 d . . P A 2
Al3 Al -0.15657(7) 0.38460(7) 0.26924(5) 0.0326(3) Uani 1 1 d . . . . .
Al4 Al 0.09626(6) 0.29253(6) 0.37739(5) 0.0260(3) Uani 1 1 d . . . . .
Al5 Al 0.38679(6) 0.31887(6) 0.23204(5) 0.0267(3) Uani 1 1 d . . . . .
Al6 Al 0.56750(6) 0.68081(6) 0.34200(5) 0.0331(3) Uani 1 1 d . . . . .
C1 C 0.15034(19) 0.4858(2) 0.13696(15) 0.0244(9) Uani 1 1 d . . . . .
H1 H 0.125619 0.467155 0.098526 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2228(2) 0.54120(19) 0.14953(16) 0.0250(9) Uani 1 1 d . . . . .
C3 C 0.2282(2) 0.59766(19) 0.17954(15) 0.0238(8) Uani 1 1 d . . . . .
C4 C 0.2799(2) 0.6601(2) 0.19541(16) 0.0273(9) Uani 1 1 d . . . . .
H4 H 0.317611 0.670854 0.187533 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2775(2) 0.7078(2) 0.22286(16) 0.0279(9) Uani 1 1 d . . . . .
C6 C 0.2233(2) 0.6899(2) 0.23871(17) 0.0294(9) Uani 1 1 d . . . . .
C7 C 0.1700(2) 0.6268(2) 0.22006(17) 0.0286(9) Uani 1 1 d . . . . .
H7 H 0.132470 0.615082 0.228504 0.034 Uiso 1 1 calc R U . . .
C8 C 0.17154(19) 0.58134(19) 0.18946(15) 0.0237(8) Uani 1 1 d . . . . .
C9 C 0.11593(19) 0.51291(19) 0.16011(15) 0.0240(8) Uani 1 1 d . . . . .
C10 C 0.0934(2) 0.47237(19) 0.19519(15) 0.0254(9) Uani 1 1 d . . . . .
C11 C 0.0520(2) 0.4696(2) 0.21954(16) 0.0264(9) Uani 1 1 d . . . . .
H11 H 0.035419 0.496406 0.215842 0.032 Uiso 1 1 calc R U . . .
C12 C 0.03374(19) 0.4279(2) 0.24982(16) 0.0247(9) Uani 1 1 d . . . . .
C13 C 0.0632(2) 0.39201(19) 0.25785(15) 0.0252(9) Uani 1 1 d . . . . .
C14 C 0.10368(19) 0.39385(19) 0.23116(16) 0.0266(9) Uani 1 1 d . . . . .
H14 H 0.121723 0.368264 0.235240 0.032 Uiso 1 1 calc R U . . .
C15 C 0.11738(18) 0.43253(19) 0.19909(15) 0.0230(8) Uani 1 1 d . . . . .
C16 C 0.15189(19) 0.43470(19) 0.16215(16) 0.0241(8) Uani 1 1 d . . . . .
C17 C 0.22559(19) 0.46105(19) 0.18903(15) 0.0228(8) Uani 1 1 d . . . . .
C18 C 0.25570(19) 0.43134(19) 0.21278(15) 0.0238(8) Uani 1 1 d . . . . .
H18 H 0.229041 0.390560 0.215796 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3241(2) 0.4601(2) 0.23222(16) 0.0264(9) Uani 1 1 d . . . . .
C20 C 0.3642(2) 0.5240(2) 0.23284(16) 0.0273(9) Uani 1 1 d . . . . .
C21 C 0.3323(2) 0.55204(18) 0.20668(15) 0.0240(8) Uani 1 1 d . . . . .
H21 H 0.358448 0.593435 0.204529 0.029 Uiso 1 1 calc R U . . .
C22 C 0.26440(19) 0.52105(19) 0.18417(15) 0.0230(8) Uani 1 1 d . . . . .
C23 C 0.2397(2) 0.5508(2) 0.10099(16) 0.0273(9) Uani 1 1 d . . . . .
H23A H 0.286701 0.585101 0.112537 0.033 Uiso 1 1 calc R U . . .
H23B H 0.234635 0.511793 0.083319 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1974(2) 0.5668(2) 0.06185(18) 0.0354(10) Uani 1 1 d . . . . .
H24A H 0.150549 0.531413 0.048141 0.042 Uiso 1 1 calc R U . . .
H24B H 0.200246 0.604571 0.079564 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2194(3) 0.5795(3) 0.0169(2) 0.0521(14) Uani 1 1 d . . . . .
H25A H 0.189301 0.586737 -0.008529 0.078 Uiso 1 1 calc R U . . .
H25B H 0.218737 0.543037 0.000389 0.078 Uiso 1 1 calc R U . . .
H25C H 0.264431 0.616857 0.030010 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0584(2) 0.5122(2) 0.11940(17) 0.0298(9) Uani 1 1 d . . . . .
H26A H 0.042278 0.533067 0.137818 0.036 Uiso 1 1 calc R U . . .
H26B H 0.075815 0.537481 0.096730 0.036 Uiso 1 1 calc R U . . .
C27 C -0.0001(2) 0.4470(2) 0.08535(18) 0.0366(11) Uani 1 1 d . . . . .
H27A H -0.019372 0.421961 0.107482 0.044 Uiso 1 1 calc R U . . .
H27B H 0.015559 0.425261 0.067378 0.044 Uiso 1 1 calc R U . . .
C28 C -0.0538(3) 0.4506(3) 0.0448(2) 0.0557(15) Uani 1 1 d . . . . .
H28A H -0.035810 0.472628 0.021236 0.084 Uiso 1 1 calc R U . . .
H28B H -0.068268 0.473460 0.062447 0.084 Uiso 1 1 calc R U . . .
H28C H -0.091593 0.407812 0.025008 0.084 Uiso 1 1 calc R U . . .
C29 C 0.1163(2) 0.3693(2) 0.12317(16) 0.0284(9) Uani 1 1 d . . . . .
H29A H 0.117024 0.339063 0.142789 0.034 Uiso 1 1 calc R U . . .
H29B H 0.069469 0.355133 0.104510 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1460(2) 0.3669(2) 0.08331(17) 0.0323(10) Uani 1 1 d . . . . .
H30A H 0.143430 0.395428 0.062376 0.039 Uiso 1 1 calc R U . . .
H30B H 0.193264 0.382343 0.101711 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1111(3) 0.3011(2) 0.0473(2) 0.0446(12) Uani 1 1 d . . . . .
H31A H 0.130680 0.302572 0.021530 0.067 Uiso 1 1 calc R U . . .
H31B H 0.063971 0.285059 0.029523 0.067 Uiso 1 1 calc R U . . .
H31C H 0.116012 0.273188 0.067495 0.067 Uiso 1 1 calc R U . . .
C32 C 0.3267(2) 0.7728(2) 0.22964(17) 0.0308(10) Uani 1 1 d . . . . .
C33 C 0.3654(2) 0.8233(2) 0.22623(18) 0.0333(10) Uani 1 1 d . . . . .
C34 C 0.3941(3) 0.8570(2) 0.1238(2) 0.0450(12) Uani 1 1 d . . . . .
H34A H 0.417147 0.894356 0.111618 0.054 Uiso 0.180(3) 1 calc R U P A 2
H34 H 0.417346 0.895356 0.112763 0.054 Uiso 0.820(3) 1 calc R U P A 1
C35 C 0.2769(3) 0.8569(3) 0.0498(3) 0.0678(18) Uani 1 1 d . . . . .
H35A H 0.265855 0.870805 0.077268 0.102 Uiso 1 1 calc R U . . .
H35B H 0.236983 0.831755 0.017911 0.102 Uiso 1 1 calc R U . . .
H35C H 0.309991 0.893714 0.043484 0.102 Uiso 1 1 calc R U . . .
C36 C 0.2511(3) 0.7420(3) 0.0895(3) 0.0662(17) Uani 1 1 d . . . . .
H36A H 0.268953 0.716203 0.100441 0.099 Uiso 1 1 calc R U . . .
H36B H 0.208680 0.715695 0.059765 0.099 Uiso 1 1 calc R U . . .
H36C H 0.244428 0.759755 0.118262 0.099 Uiso 1 1 calc R U . . .
C37 C 0.3123(4) 0.7702(4) 0.0094(2) 0.079(2) Uani 1 1 d . . . . .
H37A H 0.347127 0.802139 0.000631 0.119 Uiso 1 1 calc R U . . .
H37B H 0.269331 0.751762 -0.019213 0.119 Uiso 1 1 calc R U . . .
H37C H 0.321003 0.736996 0.015212 0.119 Uiso 1 1 calc R U . . .
C38 C 0.4039(5) 0.7390(4) 0.1295(4) 0.098(3) Uani 1 1 d . . . . .
H38A H 0.385956 0.733581 0.156625 0.147 Uiso 1 1 calc R U . . .
H38B H 0.434978 0.725104 0.135418 0.147 Uiso 1 1 calc R U . . .
H38C H 0.367592 0.713866 0.095482 0.147 Uiso 1 1 calc R U . . .
C39 C 0.5183(4) 0.8644(5) 0.1966(3) 0.091(3) Uani 1 1 d . . . . .
H39A H 0.539154 0.910153 0.203368 0.137 Uiso 1 1 calc R U . . .
H39B H 0.550866 0.853435 0.196788 0.137 Uiso 1 1 calc R U . . .
H39C H 0.501673 0.851055 0.223528 0.137 Uiso 1 1 calc R U . . .
C40 C 0.4860(5) 0.8338(4) 0.0813(3) 0.090(3) Uani 1 1 d . . . . .
H40A H 0.451667 0.819747 0.046724 0.135 Uiso 1 1 calc R U . . .
H40B H 0.505993 0.808671 0.082264 0.135 Uiso 1 1 calc R U . . .
H40C H 0.520096 0.878381 0.089063 0.135 Uiso 1 1 calc R U . . .
C41 C 0.4747(3) 0.9802(3) 0.2318(2) 0.0330(14) Uani 0.820(3) 1 d . . P A 1
H41 H 0.450416 0.998032 0.242329 0.040 Uiso 0.820(3) 1 calc R U P A 1
C42 C 0.5112(4) 0.9324(4) 0.3285(3) 0.0540(19) Uani 0.820(3) 1 d D . P A 1
H42A H 0.469625 0.922002 0.331891 0.081 Uiso 0.820(3) 1 calc R U P A 1
H42B H 0.545563 0.946058 0.362943 0.081 Uiso 0.820(3) 1 calc R U P A 1
H42C H 0.504797 0.895191 0.307043 0.081 Uiso 0.820(3) 1 calc R U P A 1
C43 C 0.6232(3) 1.0240(5) 0.2995(3) 0.073(3) Uani 0.820(3) 1 d D . P A 1
H43A H 0.623886 0.986905 0.286888 0.110 Uiso 0.820(3) 1 calc R U P A 1
H43B H 0.655250 1.046238 0.335464 0.110 Uiso 0.820(3) 1 calc R U P A 1
H43C H 0.634728 1.052214 0.277715 0.110 Uiso 0.820(3) 1 calc R U P A 1
C44 C 0.5484(4) 1.0660(4) 0.3431(3) 0.062(2) Uani 0.820(3) 1 d D . P A 1
H44A H 0.558741 1.101480 0.328300 0.093 Uiso 0.820(3) 1 calc R U P A 1
H44B H 0.584617 1.079128 0.376345 0.093 Uiso 0.820(3) 1 calc R U P A 1
H44C H 0.507354 1.052258 0.348710 0.093 Uiso 0.820(3) 1 calc R U P A 1
C45 C 0.5620(5) 1.0197(5) 0.1645(4) 0.059(2) Uani 0.820(3) 1 d . . P A 1
H45A H 0.599985 1.026023 0.193058 0.088 Uiso 0.820(3) 1 calc R U P A 1
H45B H 0.577684 1.049954 0.144906 0.088 Uiso 0.820(3) 1 calc R U P A 1
H45C H 0.536937 0.976737 0.141398 0.088 Uiso 0.820(3) 1 calc R U P A 1
C46 C 0.5590(4) 1.1177(3) 0.2283(3) 0.063(2) Uani 0.820(3) 1 d . . P A 1
H46A H 0.537605 1.125253 0.249969 0.095 Uiso 0.820(3) 1 calc R U P A 1
H46B H 0.562184 1.143361 0.204064 0.095 Uiso 0.820(3) 1 calc R U P A 1
H46C H 0.603485 1.129204 0.250381 0.095 Uiso 0.820(3) 1 calc R U P A 1
C47 C 0.4425(4) 1.0249(4) 0.1340(3) 0.0539(18) Uani 0.820(3) 1 d . . P A 1
H47A H 0.409474 0.980263 0.115486 0.081 Uiso 0.820(3) 1 calc R U P A 1
H47B H 0.461808 1.046318 0.110707 0.081 Uiso 0.820(3) 1 calc R U P A 1
H47C H 0.421311 1.044370 0.146008 0.081 Uiso 0.820(3) 1 calc R U P A 1
C48 C 0.2210(2) 0.7331(2) 0.27412(18) 0.0340(10) Uani 1 1 d . . . . .
C49 C 0.2129(3) 0.7594(2) 0.3078(2) 0.0403(12) Uani 1 1 d . . . . .
C50 C 0.1226(4) 0.7996(3) 0.3580(3) 0.0392(16) Uani 0.820(3) 1 d . . P A 1
H50 H 0.149757 0.846620 0.366677 0.047 Uiso 0.820(3) 1 calc R U P A 1
C51 C 0.0886(4) 0.7755(5) 0.2395(3) 0.070(2) Uani 0.820(3) 1 d . . P A 1
H51A H 0.124331 0.817523 0.242424 0.104 Uiso 0.820(3) 1 calc R U P A 1
H51B H 0.051414 0.759424 0.206197 0.104 Uiso 0.820(3) 1 calc R U P A 1
H51C H 0.104653 0.746986 0.241547 0.104 Uiso 0.820(3) 1 calc R U P A 1
C52 C 0.0443(6) 0.8444(5) 0.2901(4) 0.080(3) Uani 0.820(3) 1 d . . P A 1
H52A H 0.023051 0.845919 0.314088 0.119 Uiso 0.820(3) 1 calc R U P A 1
H52B H 0.014920 0.836269 0.254689 0.119 Uiso 0.820(3) 1 calc R U P A 1
H52C H 0.086079 0.884856 0.299966 0.119 Uiso 0.820(3) 1 calc R U P A 1
C53 C -0.0182(4) 0.7034(5) 0.2758(4) 0.074(3) Uani 0.820(3) 1 d . . P A 1
H53A H -0.011949 0.668872 0.266782 0.111 Uiso 0.820(3) 1 calc R U P A 1
H53B H -0.052776 0.700511 0.246053 0.111 Uiso 0.820(3) 1 calc R U P A 1
H53C H -0.031403 0.700332 0.305482 0.111 Uiso 0.820(3) 1 calc R U P A 1
C54 C 0.0389(5) 0.8231(4) 0.4117(4) 0.063(2) Uani 0.820(3) 1 d . . P A 1
H54A H 0.064099 0.868110 0.414575 0.094 Uiso 0.820(3) 1 calc R U P A 1
H54B H 0.025000 0.817227 0.440944 0.094 Uiso 0.820(3) 1 calc R U P A 1
H54C H -0.000179 0.800941 0.379060 0.094 Uiso 0.820(3) 1 calc R U P A 1
C55 C 0.0433(4) 0.7071(4) 0.4155(3) 0.0525(18) Uani 0.820(3) 1 d . . P A 1
H55A H 0.007502 0.680556 0.381534 0.079 Uiso 0.820(3) 1 calc R U P A 1
H55B H 0.024472 0.706469 0.441700 0.079 Uiso 0.820(3) 1 calc R U P A 1
H55C H 0.072316 0.690936 0.424821 0.079 Uiso 0.820(3) 1 calc R U P A 1
C56 C 0.1645(4) 0.8368(4) 0.4753(3) 0.0507(18) Uani 0.820(3) 1 d . . P A 1
H56A H 0.192094 0.818876 0.480514 0.076 Uiso 0.820(3) 1 calc R U P A 1
H56B H 0.148938 0.835538 0.503663 0.076 Uiso 0.820(3) 1 calc R U P A 1
H56C H 0.190559 0.880550 0.474958 0.076 Uiso 0.820(3) 1 calc R U P A 1
C57 C 0.2038(3) 0.7274(4) 0.4136(3) 0.0331(15) Uani 0.820(3) 1 d . . P A 1
H57 H 0.179848 0.728858 0.436119 0.040 Uiso 0.820(3) 1 calc R U P A 1
C58 C 0.0812(3) 0.6215(3) 0.3177(3) 0.0338(14) Uani 0.820(3) 1 d . . P A 1
H58A H 0.051472 0.628885 0.329341 0.051 Uiso 0.820(3) 1 calc R U P A 1
H58B H 0.058089 0.576882 0.298765 0.051 Uiso 0.820(3) 1 calc R U P A 1
H58C H 0.094967 0.647476 0.294806 0.051 Uiso 0.820(3) 1 calc R U P A 1
C59 C 0.1235(4) 0.5913(4) 0.4164(3) 0.0386(17) Uani 0.820(3) 1 d . . P A 1
H59A H 0.160254 0.601261 0.448188 0.058 Uiso 0.820(3) 1 calc R U P A 1
H59B H 0.100890 0.547034 0.396880 0.058 Uiso 0.820(3) 1 calc R U P A 1
H59C H 0.092246 0.598613 0.425581 0.058 Uiso 0.820(3) 1 calc R U P A 1
C60 C 0.2066(3) 0.6179(2) 0.3521(2) 0.0433(12) Uani 1 1 d . . . . .
H60A H 0.178426 0.573146 0.332596 0.065 Uiso 0.820(3) 1 calc R U P A 1
H60B H 0.223531 0.642907 0.329495 0.065 Uiso 0.820(3) 1 calc R U P A 1
H60C H 0.243729 0.624816 0.381911 0.065 Uiso 0.820(3) 1 calc R U P A 1
H60D H 0.247013 0.622126 0.375250 0.065 Uiso 0.180(3) 1 calc R U P A 2
H60E H 0.173250 0.573354 0.333555 0.065 Uiso 0.180(3) 1 calc R U P A 2
H60F H 0.216500 0.641570 0.326969 0.065 Uiso 0.180(3) 1 calc R U P A 2
C61 C 0.2920(4) 0.6994(4) 0.4999(3) 0.0552(19) Uani 0.820(3) 1 d . . P A 1
H61A H 0.265596 0.694642 0.520772 0.083 Uiso 0.820(3) 1 calc R U P A 1
H61B H 0.338117 0.717131 0.522812 0.083 Uiso 0.820(3) 1 calc R U P A 1
H61C H 0.274485 0.658184 0.476723 0.083 Uiso 0.820(3) 1 calc R U P A 1
C62 C 0.3477(3) 0.7660(3) 0.4275(2) 0.0578(15) Uani 1 1 d . . . . .
H62A H 0.344794 0.726242 0.417195 0.087 Uiso 0.820(3) 1 calc R U P A 1
H62B H 0.392848 0.798216 0.451906 0.087 Uiso 0.820(3) 1 calc R U P A 1
H62C H 0.336499 0.779735 0.396739 0.087 Uiso 0.820(3) 1 calc R U P A 1
H62D H 0.343014 0.796105 0.410064 0.087 Uiso 0.180(3) 1 calc R U P A 2
H62E H 0.327425 0.725802 0.401648 0.087 Uiso 0.180(3) 1 calc R U P A 2
H62F H 0.394757 0.782720 0.446428 0.087 Uiso 0.180(3) 1 calc R U P A 2
C63 C 0.3226(4) 0.8285(4) 0.5105(3) 0.0567(19) Uani 0.820(3) 1 d . . P A 1
H63A H 0.331716 0.863069 0.494691 0.085 Uiso 0.820(3) 1 calc R U P A 1
H63B H 0.363722 0.838232 0.537492 0.085 Uiso 0.820(3) 1 calc R U P A 1
H63C H 0.290557 0.823046 0.526012 0.085 Uiso 0.820(3) 1 calc R U P A 1
C64 C -0.0176(2) 0.4197(2) 0.26790(16) 0.0285(9) Uani 1 1 d . . . . .
C65 C -0.0655(2) 0.4117(2) 0.27604(17) 0.0311(10) Uani 1 1 d . . . . .
C66 C -0.1972(3) 0.4117(3) 0.21292(19) 0.0452(13) Uani 1 1 d . . . . .
H66 H -0.239870 0.401287 0.215833 0.054 Uiso 1 1 calc R U . . .
C67 C -0.1529(4) 0.3705(4) 0.1313(3) 0.074(2) Uani 1 1 d . . . . .
H67A H -0.120790 0.413325 0.132336 0.110 Uiso 1 1 calc R U . . .
H67B H -0.170095 0.341697 0.096984 0.110 Uiso 1 1 calc R U . . .
H67C H -0.131221 0.357088 0.157874 0.110 Uiso 1 1 calc R U . . .
C68 C -0.2554(5) 0.4027(5) 0.0951(3) 0.094(3) Uani 1 1 d . . . . .
H68A H -0.290668 0.405357 0.101332 0.141 Uiso 1 1 calc R U . . .
H68B H -0.273060 0.375267 0.060079 0.141 Uiso 1 1 calc R U . . .
H68C H -0.219530 0.444872 0.098451 0.141 Uiso 1 1 calc R U . . .
C69 C -0.2922(3) 0.2850(4) 0.1266(2) 0.075(2) Uani 1 1 d . . . . .
H69A H -0.274335 0.260015 0.139928 0.113 Uiso 1 1 calc R U . . .
H69B H -0.315193 0.268069 0.088768 0.113 Uiso 1 1 calc R U . . .
H69C H -0.323369 0.282810 0.142026 0.113 Uiso 1 1 calc R U . . .
C70 C -0.1057(3) 0.5395(3) 0.2990(3) 0.0650(17) Uani 1 1 d . . . . .
H70A H -0.138455 0.529922 0.314464 0.098 Uiso 1 1 calc R U . . .
H70B H -0.078788 0.585109 0.304651 0.098 Uiso 1 1 calc R U . . .
H70C H -0.077007 0.524806 0.315095 0.098 Uiso 1 1 calc R U . . .
C71 C -0.0825(4) 0.5274(4) 0.2008(3) 0.077(2) Uani 1 1 d . . . . .
H71A H -0.048799 0.519317 0.219325 0.115 Uiso 1 1 calc R U . . .
H71B H -0.062137 0.572806 0.205363 0.115 Uiso 1 1 calc R U . . .
H71C H -0.102115 0.505137 0.163816 0.115 Uiso 1 1 calc R U . . .
C72 C -0.2038(4) 0.5283(4) 0.2012(3) 0.077(2) Uani 1 1 d . . . . .
H72A H -0.225776 0.510482 0.163402 0.115 Uiso 1 1 calc R U . . .
H72B H -0.177179 0.574400 0.210015 0.115 Uiso 1 1 calc R U . . .
H72C H -0.237301 0.515533 0.216350 0.115 Uiso 1 1 calc R U . . .
C73 C -0.1788(2) 0.3962(3) 0.33136(18) 0.0376(11) Uani 1 1 d . . . . .
H73A H -0.191335 0.352723 0.333213 0.045 Uiso 0.096(3) 1 calc R U P B 2
H73 H -0.180445 0.434474 0.328014 0.045 Uiso 0.904(3) 1 calc R U P B 1
C74 C -0.1295(3) 0.3766(3) 0.4403(2) 0.0459(12) Uani 1 1 d . . . . .
H74A H -0.170318 0.366151 0.445044 0.069 Uiso 1 1 calc R U . . .
H74B H -0.092457 0.396688 0.474153 0.069 Uiso 1 1 calc R U . . .
H74C H -0.134260 0.337927 0.423110 0.069 Uiso 1 1 calc R U . . .
C75 C -0.0282(2) 0.4610(2) 0.40086(19) 0.0395(11) Uani 1 1 d . . . . .
H75A H -0.027796 0.426343 0.382319 0.059 Uiso 1 1 calc R U . . .
H75B H 0.003186 0.477063 0.437007 0.059 Uiso 1 1 calc R U . . .
H75C H -0.015400 0.494946 0.384192 0.059 Uiso 1 1 calc R U . . .
C76 C -0.1068(3) 0.5039(3) 0.4342(2) 0.0572(15) Uani 1 1 d . . . . .
H76A H -0.092658 0.536495 0.416307 0.086 Uiso 1 1 calc R U . . .
H76B H -0.074365 0.520104 0.469935 0.086 Uiso 1 1 calc R U . . .
H76C H -0.150079 0.492381 0.434389 0.086 Uiso 1 1 calc R U . . .
C77 C -0.2828(3) 0.3861(3) 0.3748(2) 0.0474(15) Uani 0.904(3) 1 d D . P B 1
H77A H -0.253365 0.395460 0.410497 0.071 Uiso 0.904(3) 1 calc R U P B 1
H77B H -0.328924 0.358635 0.370661 0.071 Uiso 0.904(3) 1 calc R U P B 1
H77C H -0.276000 0.425535 0.367522 0.071 Uiso 0.904(3) 1 calc R U P B 1
C78 C -0.3271(3) 0.3244(4) 0.2630(2) 0.0509(17) Uani 0.904(3) 1 d D . P B 1
H78A H -0.325839 0.362200 0.256418 0.076 Uiso 0.904(3) 1 calc R U P B 1
H78B H -0.371151 0.293449 0.261219 0.076 Uiso 0.904(3) 1 calc R U P B 1
H78C H -0.317261 0.306210 0.236756 0.076 Uiso 0.904(3) 1 calc R U P B 1
C79 C -0.2834(3) 0.2701(3) 0.3441(2) 0.0457(14) Uani 0.904(3) 1 d D . P B 1
H79A H -0.270630 0.248258 0.323350 0.069 Uiso 0.904(3) 1 calc R U P B 1
H79B H -0.330918 0.243489 0.335922 0.069 Uiso 0.904(3) 1 calc R U P B 1
H79C H -0.258661 0.278840 0.381061 0.069 Uiso 0.904(3) 1 calc R U P B 1
C80 C 0.0554(2) 0.3537(2) 0.29325(16) 0.0275(9) Uani 1 1 d . . . . .
C81 C 0.0605(2) 0.3239(2) 0.32365(17) 0.0277(9) Uani 1 1 d . . . . .
C82 C 0.0728(2) 0.2031(2) 0.35755(18) 0.0318(10) Uani 1 1 d . . . . .
H82 H 0.032275 0.181242 0.365460 0.038 Uiso 1 1 calc R U . . .
C83 C 0.0148(3) 0.1961(3) 0.2387(2) 0.0494(13) Uani 1 1 d . . . . .
H83A H -0.015314 0.206932 0.245856 0.074 Uiso 1 1 calc R U . . .
H83B H -0.007342 0.166786 0.203770 0.074 Uiso 1 1 calc R U . . .
H83C H 0.054627 0.234442 0.240784 0.074 Uiso 1 1 calc R U . . .
C84 C -0.0415(3) 0.0819(2) 0.2734(2) 0.0491(13) Uani 1 1 d . . . . .
H84A H -0.033008 0.055888 0.294227 0.074 Uiso 1 1 calc R U . . .
H84B H -0.061330 0.059236 0.236483 0.074 Uiso 1 1 calc R U . . .
H84C H -0.072017 0.090983 0.282119 0.074 Uiso 1 1 calc R U . . .
C85 C 0.0952(3) 0.1385(3) 0.2702(2) 0.0503(14) Uani 1 1 d . . . . .
H85A H 0.132744 0.176912 0.269495 0.075 Uiso 1 1 calc R U . . .
H85B H 0.070979 0.107603 0.235833 0.075 Uiso 1 1 calc R U . . .
H85C H 0.111506 0.120839 0.295968 0.075 Uiso 1 1 calc R U . . .
C86 C 0.1327(3) 0.2133(2) 0.47167(19) 0.0398(11) Uani 1 1 d . . . . .
H86A H 0.150278 0.258587 0.480554 0.060 Uiso 1 1 calc R U . . .
H86B H 0.161975 0.205049 0.496983 0.060 Uiso 1 1 calc R U . . .
H86C H 0.088388 0.190381 0.472232 0.060 Uiso 1 1 calc R U . . .
C87 C 0.0921(3) 0.0990(2) 0.3930(2) 0.0479(13) Uani 1 1 d . . . . .
H87A H 0.048114 0.078646 0.394395 0.072 Uiso 1 1 calc R U . . .
H87B H 0.121023 0.091808 0.419631 0.072 Uiso 1 1 calc R U . . .
H87C H 0.088302 0.081295 0.358665 0.072 Uiso 1 1 calc R U . . .
C88 C 0.2145(2) 0.2237(2) 0.4077(2) 0.0382(11) Uani 1 1 d . . . . .
H88A H 0.213324 0.209820 0.373383 0.057 Uiso 1 1 calc R U . . .
H88B H 0.239158 0.211349 0.433002 0.057 Uiso 1 1 calc R U . . .
H88C H 0.236352 0.269679 0.418153 0.057 Uiso 1 1 calc R U . . .
C89 C 0.1879(2) 0.36188(19) 0.42328(17) 0.0271(9) Uani 1 1 d . . . . .
H89 H 0.206780 0.341127 0.444769 0.032 Uiso 1 1 calc R U . . .
C90 C 0.2106(2) 0.3324(2) 0.32237(19) 0.0399(11) Uani 1 1 d . . . . .
H90A H 0.209417 0.295100 0.330398 0.060 Uiso 1 1 calc R U . . .
H90B H 0.240573 0.350022 0.304398 0.060 Uiso 1 1 calc R U . . .
H90C H 0.166017 0.320415 0.300034 0.060 Uiso 1 1 calc R U . . .
C91 C 0.3274(2) 0.4166(2) 0.4237(2) 0.0437(12) Uani 1 1 d . . . . .
H91A H 0.345303 0.448943 0.456166 0.066 Uiso 1 1 calc R U . . .
H91B H 0.355091 0.433418 0.403867 0.066 Uiso 1 1 calc R U . . .
H91C H 0.327190 0.379636 0.431652 0.066 Uiso 1 1 calc R U . . .
C92 C 0.2437(2) 0.4626(2) 0.3650(2) 0.0429(12) Uani 1 1 d . . . . .
H92A H 0.198479 0.452180 0.346988 0.064 Uiso 1 1 calc R U . . .
H92B H 0.267423 0.473416 0.341711 0.064 Uiso 1 1 calc R U . . .
H92C H 0.266625 0.498538 0.395922 0.064 Uiso 1 1 calc R U . . .
C93 C 0.2856(3) 0.4906(2) 0.5111(2) 0.0476(13) Uani 1 1 d . . . . .
H93A H 0.310659 0.472680 0.527608 0.071 Uiso 1 1 calc R U . . .
H93B H 0.287024 0.519772 0.537856 0.071 Uiso 1 1 calc R U . . .
H93C H 0.305311 0.513335 0.488440 0.071 Uiso 1 1 calc R U . . .
C94 C 0.1537(3) 0.4631(2) 0.4409(2) 0.0421(12) Uani 1 1 d . . . . .
H94A H 0.179367 0.491942 0.424125 0.063 Uiso 1 1 calc R U . . .
H94B H 0.149000 0.486653 0.467570 0.063 Uiso 1 1 calc R U . . .
H94C H 0.109726 0.430569 0.414836 0.063 Uiso 1 1 calc R U . . .
C95 C 0.1656(2) 0.3911(2) 0.52097(18) 0.0386(11) Uani 1 1 d . . . . .
H95A H 0.118495 0.357906 0.503819 0.058 Uiso 1 1 calc R U . . .
H95B H 0.171364 0.424377 0.546992 0.058 Uiso 1 1 calc R U . . .
H95C H 0.190405 0.373262 0.537967 0.058 Uiso 1 1 calc R U . . .
C96 C 0.35264(19) 0.42281(19) 0.24593(16) 0.0264(9) Uani 1 1 d . . . . .
C97 C 0.3686(2) 0.3847(2) 0.24896(17) 0.0280(9) Uani 1 1 d . . . . .
C98 C 0.3058(2) 0.2436(2) 0.17651(18) 0.0315(10) Uani 1 1 d . . . . .
H98 H 0.317027 0.210660 0.174691 0.038 Uiso 1 1 calc R U . . .
C99 C 0.3447(3) 0.2514(3) 0.0834(2) 0.0541(14) Uani 1 1 d . . . . .
H99A H 0.389488 0.284341 0.107910 0.081 Uiso 1 1 calc R U . . .
H99B H 0.336448 0.260390 0.049841 0.081 Uiso 1 1 calc R U . . .
H99C H 0.340387 0.210445 0.079071 0.081 Uiso 1 1 calc R U . . .
C100 C 0.2788(3) 0.3214(3) 0.1064(2) 0.0513(14) Uani 1 1 d . . . . .
H10A H 0.240964 0.316251 0.113850 0.077 Uiso 1 1 calc R U . . .
H10B H 0.273608 0.326873 0.071666 0.077 Uiso 1 1 calc R U . . .
H10C H 0.319693 0.358527 0.132184 0.077 Uiso 1 1 calc R U . . .
C101 C 0.1998(3) 0.1808(3) 0.0633(2) 0.0529(14) Uani 1 1 d . . . . .
H10M H 0.198997 0.141748 0.063902 0.079 Uiso 1 1 calc R U . . .
H10N H 0.191759 0.185219 0.028116 0.079 Uiso 1 1 calc R U . . .
H10O H 0.165322 0.179467 0.073975 0.079 Uiso 1 1 calc R U . . .
C102 C 0.1839(2) 0.2456(2) 0.1820(2) 0.0443(12) Uani 1 1 d . . . . .
H10G H 0.211758 0.291689 0.194379 0.067 Uiso 1 1 calc R U . . .
H10H H 0.150940 0.230478 0.197692 0.067 Uiso 1 1 calc R U . . .
H10I H 0.161250 0.232091 0.144146 0.067 Uiso 1 1 calc R U . . .
C103 C 0.2711(3) 0.2320(2) 0.2728(2) 0.0435(12) Uani 1 1 d . . . . .
H10P H 0.304588 0.221310 0.284324 0.065 Uiso 1 1 calc R U . . .
H10Q H 0.235394 0.208188 0.284444 0.065 Uiso 1 1 calc R U . . .
H10R H 0.291432 0.277279 0.287593 0.065 Uiso 1 1 calc R U . . .
C104 C 0.1828(2) 0.1232(2) 0.1755(2) 0.0447(12) Uani 1 1 d . . . . .
H10Y H 0.162888 0.110633 0.137510 0.067 Uiso 1 1 calc R U . . .
HR H 0.147691 0.107754 0.189027 0.067 Uiso 1 1 calc R U . . .
HS H 0.209582 0.105182 0.186849 0.067 Uiso 1 1 calc R U . . .
C105 C 0.4460(2) 0.30284(19) 0.28613(17) 0.0273(9) Uani 1 1 d . . . . .
H105 H 0.490262 0.334145 0.286574 0.033 Uiso 1 1 calc R U . . .
C106 C 0.4334(3) 0.3821(2) 0.37158(19) 0.0392(11) Uani 1 1 d . . . . .
H10S H 0.448248 0.415070 0.354207 0.059 Uiso 1 1 calc R U . . .
H10T H 0.452718 0.401450 0.409169 0.059 Uiso 1 1 calc R U . . .
H10U H 0.384985 0.358463 0.359223 0.059 Uiso 1 1 calc R U . . .
C107 C 0.4179(3) 0.2590(2) 0.38245(19) 0.0415(12) Uani 1 1 d . . . . .
H10J H 0.369860 0.239166 0.365947 0.062 Uiso 1 1 calc R U . . .
H10K H 0.432444 0.274469 0.420090 0.062 Uiso 1 1 calc R U . . .
H10L H 0.429362 0.228108 0.374730 0.062 Uiso 1 1 calc R U . . .
C108 C 0.5517(2) 0.3708(2) 0.3966(2) 0.0423(12) Uani 1 1 d . . . . .
H10V H 0.566080 0.340922 0.397885 0.063 Uiso 1 1 calc R U . . .
H10W H 0.560906 0.391630 0.431904 0.063 Uiso 1 1 calc R U . . .
H10X H 0.575793 0.402468 0.380886 0.063 Uiso 1 1 calc R U . . .
C109 C 0.3627(2) 0.1549(2) 0.2595(2) 0.0395(11) Uani 1 1 d . . . . .
H10D H 0.366063 0.118028 0.252670 0.059 Uiso 1 1 calc R U . . .
H10E H 0.325588 0.149562 0.230614 0.059 Uiso 1 1 calc R U . . .
H10F H 0.355419 0.159111 0.291690 0.059 Uiso 1 1 calc R U . . .
C110 C 0.5115(3) 0.2256(3) 0.3133(2) 0.0509(13) Uani 1 1 d . . . . .
H11J H 0.553924 0.261748 0.316685 0.076 Uiso 1 1 calc R U . . .
H11K H 0.508640 0.186453 0.300356 0.076 Uiso 1 1 calc R U . . .
H11L H 0.508215 0.227555 0.347248 0.076 Uiso 1 1 calc R U . . .
C111 C 0.4491(3) 0.2145(2) 0.2022(2) 0.0444(12) Uani 1 1 d . . . . .
H11D H 0.418121 0.220417 0.176312 0.067 Uiso 1 1 calc R U . . .
H11E H 0.438777 0.171522 0.190964 0.067 Uiso 1 1 calc R U . . .
H11F H 0.494410 0.244761 0.206009 0.067 Uiso 1 1 calc R U . . .
C112 C 0.4343(2) 0.5624(2) 0.26019(17) 0.0282(9) Uani 1 1 d . . . . .
C113 C 0.4910(2) 0.6045(2) 0.28667(18) 0.0336(10) Uani 1 1 d . . . . .
C114 C 0.6425(7) 0.7443(7) 0.3283(3) 0.035(2) Uani 0.804(10) 1 d . . P C 1
H114 H 0.670832 0.726223 0.334107 0.042 Uiso 0.804(10) 1 calc R U P C 1
C115 C 0.5541(4) 0.6863(6) 0.2063(3) 0.082(4) Uani 0.804(10) 1 d . . P C 1
H11G H 0.543553 0.645615 0.212497 0.123 Uiso 0.804(10) 1 calc R U P C 1
H11H H 0.558926 0.686791 0.172962 0.123 Uiso 0.804(10) 1 calc R U P C 1
H11I H 0.518340 0.692795 0.205620 0.123 Uiso 0.804(10) 1 calc R U P C 1
C116 C 0.6987(6) 0.7462(4) 0.2429(5) 0.054(2) Uani 0.804(10) 1 d . . P C 1
H11M H 0.742573 0.775834 0.270327 0.080 Uiso 0.804(10) 1 calc R U P C 1
H11N H 0.697945 0.756458 0.210097 0.080 Uiso 0.804(10) 1 calc R U P C 1
H11O H 0.689035 0.703179 0.239023 0.080 Uiso 0.804(10) 1 calc R U P C 1
C117 C 0.6466(6) 0.8295(6) 0.2529(4) 0.076(4) Uani 0.804(10) 1 d . . P C 1
H11A H 0.617605 0.837304 0.265290 0.115 Uiso 0.804(10) 1 calc R U P C 1
H11B H 0.635644 0.828179 0.216182 0.115 Uiso 0.804(10) 1 calc R U P C 1
H11C H 0.692831 0.863448 0.273180 0.115 Uiso 0.804(10) 1 calc R U P C 1
C118 C 0.7811(4) 0.8688(3) 0.3739(4) 0.055(2) Uani 0.804(10) 1 d . . P C 1
H11P H 0.800608 0.843286 0.373490 0.083 Uiso 0.804(10) 1 calc R U P C 1
H11Q H 0.811133 0.907013 0.403360 0.083 Uiso 0.804(10) 1 calc R U P C 1
H11R H 0.774065 0.880501 0.341515 0.083 Uiso 0.804(10) 1 calc R U P C 1
C119 C 0.6655(4) 0.8736(4) 0.3835(3) 0.043(2) Uani 0.804(10) 1 d . . P C 1
H11S H 0.658230 0.885743 0.351332 0.065 Uiso 0.804(10) 1 calc R U P C 1
H11T H 0.696944 0.911534 0.413059 0.065 Uiso 0.804(10) 1 calc R U P C 1
H11U H 0.623400 0.850336 0.387774 0.065 Uiso 0.804(10) 1 calc R U P C 1
C120 C 0.7218(4) 0.8073(4) 0.4448(3) 0.049(2) Uani 0.804(10) 1 d . . P C 1
H12M H 0.681517 0.782559 0.451131 0.074 Uiso 0.804(10) 1 calc R U P C 1
H12N H 0.751835 0.847575 0.472044 0.074 Uiso 0.804(10) 1 calc R U P C 1
H12O H 0.743672 0.783880 0.444964 0.074 Uiso 0.804(10) 1 calc R U P C 1
C121 C 0.5345(2) 0.7103(2) 0.38771(18) 0.0353(10) Uani 1 1 d . . . . .
H121 H 0.573483 0.752761 0.410194 0.042 Uiso 1 1 calc R U . . .
C122 C 0.4785(3) 0.7428(3) 0.2878(2) 0.0461(13) Uani 1 1 d . . . . .
H12P H 0.471946 0.705974 0.265687 0.069 Uiso 1 1 calc R U . . .
H12Q H 0.444666 0.751196 0.269871 0.069 Uiso 1 1 calc R U . . .
H12R H 0.522471 0.779554 0.295250 0.069 Uiso 1 1 calc R U . . .
C123 C 0.4842(3) 0.7992(3) 0.3903(2) 0.0515(14) Uani 1 1 d . . . . .
H12G H 0.484068 0.794105 0.424345 0.077 Uiso 1 1 calc R U . . .
H12H H 0.448539 0.805310 0.372603 0.077 Uiso 1 1 calc R U . . .
H12I H 0.526837 0.835913 0.394711 0.077 Uiso 1 1 calc R U . . .
C124 C 0.3837(2) 0.6608(3) 0.3316(2) 0.0455(12) Uani 1 1 d . . . . .
H12S H 0.377314 0.621912 0.313014 0.068 Uiso 1 1 calc R U . . .
H12T H 0.353719 0.670508 0.309043 0.068 Uiso 1 1 calc R U . . .
H12U H 0.374324 0.655188 0.362856 0.068 Uiso 1 1 calc R U . . .
C125 C 0.4773(3) 0.6979(3) 0.4742(2) 0.0608(16) Uani 1 1 d . . . . .
H12D H 0.510888 0.742249 0.493240 0.091 Uiso 1 1 calc R U . . .
H12E H 0.466631 0.673701 0.498855 0.091 Uiso 1 1 calc R U . . .
H12F H 0.437329 0.694315 0.450918 0.091 Uiso 1 1 calc R U . . .
C126 C 0.4470(3) 0.5794(3) 0.4020(2) 0.0566(15) Uani 1 1 d . . . . .
H12V H 0.402753 0.572685 0.388715 0.085 Uiso 1 1 calc R U . . .
H12W H 0.449303 0.555539 0.427091 0.085 Uiso 1 1 calc R U . . .
H12X H 0.455861 0.565125 0.373186 0.085 Uiso 1 1 calc R U . . .
C127 C 0.5862(3) 0.6744(3) 0.4837(2) 0.0530(14) Uani 1 1 d . . . . .
H12J H 0.606790 0.659792 0.465545 0.079 Uiso 1 1 calc R U . . .
H12K H 0.573376 0.649085 0.507236 0.079 Uiso 1 1 calc R U . . .
H12L H 0.617804 0.718776 0.503704 0.079 Uiso 1 1 calc R U . . .
C128 C 0.3110(3) 0.9772(3) 0.1759(2) 0.0514(14) Uani 1 1 d . . . . .
H H 0.281814 0.985461 0.187605 0.077 Uiso 0.820(3) 1 calc R U P A 1
H12Y H 0.294850 0.966665 0.137952 0.077 Uiso 0.820(3) 1 calc R U P A 1
HA H 0.355972 1.014828 0.191009 0.077 Uiso 0.820(3) 1 calc R U P A 1
HB H 0.345738 1.020546 0.197069 0.077 Uiso 0.180(3) 1 calc R U P A 2
HC H 0.267541 0.970838 0.170052 0.077 Uiso 0.180(3) 1 calc R U P A 2
HD H 0.314754 0.969699 0.142454 0.077 Uiso 0.180(3) 1 calc R U P A 2
C129 C 0.2268(4) 0.8471(4) 0.1712(4) 0.054(2) Uani 0.820(3) 1 d . . P A 1
H12A H 0.209559 0.834068 0.133204 0.081 Uiso 0.820(3) 1 calc R U P A 1
H12B H 0.200520 0.860364 0.182573 0.081 Uiso 0.820(3) 1 calc R U P A 1
H12C H 0.224040 0.811658 0.184132 0.081 Uiso 0.820(3) 1 calc R U P A 1
C130 C 0.3345(3) 0.9341(3) 0.2680(2) 0.0526(14) Uani 1 1 d . . . . .
H13O H 0.383213 0.963119 0.284056 0.063 Uiso 0.820(3) 1 calc R U P A 1
H13P H 0.324407 0.895239 0.278566 0.063 Uiso 0.820(3) 1 calc R U P A 1
H13Q H 0.383124 0.954480 0.284028 0.063 Uiso 0.180(3) 1 calc R U P A 2
H13R H 0.316348 0.892343 0.274559 0.063 Uiso 0.180(3) 1 calc R U P A 2
C131 C 0.3710(4) 1.0478(4) 0.3489(4) 0.051(2) Uani 0.820(3) 1 d . . P A 1
H13F H 0.399990 1.039754 0.374699 0.076 Uiso 0.820(3) 1 calc R U P A 1
H13G H 0.354453 1.068490 0.366308 0.076 Uiso 0.820(3) 1 calc R U P A 1
H13H H 0.396053 1.075273 0.331005 0.076 Uiso 0.820(3) 1 calc R U P A 1
C132 C 0.2373(4) 0.9863(5) 0.2579(4) 0.0435(17) Uani 0.820(3) 1 d D . P A 1
H13S H 0.258860 1.018004 0.241161 0.065 Uiso 0.820(3) 1 calc R U P A 1
H13T H 0.220145 1.001759 0.279244 0.065 Uiso 0.820(3) 1 calc R U P A 1
H13U H 0.200724 0.947059 0.231311 0.065 Uiso 0.820(3) 1 calc R U P A 1
C133 C 0.2526(3) 0.9138(3) 0.3322(3) 0.0404(15) Uani 0.820(3) 1 d . . P A 1
H13D H 0.227032 0.929335 0.342758 0.049 Uiso 0.820(3) 1 calc R U P A 1
H13E H 0.219619 0.874018 0.304007 0.049 Uiso 0.820(3) 1 calc R U P A 1
C134 C 0.3123(4) 0.9543(4) 0.4408(3) 0.0545(19) Uani 0.820(3) 1 d . . P A 1
H13V H 0.273396 0.949448 0.446109 0.082 Uiso 0.820(3) 1 calc R U P A 1
H13W H 0.336237 0.994805 0.433897 0.082 Uiso 0.820(3) 1 calc R U P A 1
H13X H 0.341470 0.953028 0.472030 0.082 Uiso 0.820(3) 1 calc R U P A 1
C135 C 0.3620(3) 0.9006(4) 0.3839(3) 0.0415(16) Uani 0.820(3) 1 d . . P A 1
H13I H 0.387139 0.897718 0.416433 0.062 Uiso 0.820(3) 1 calc R U P A 1
H13J H 0.388718 0.941759 0.379069 0.062 Uiso 0.820(3) 1 calc R U P A 1
H13K H 0.350855 0.867188 0.354824 0.062 Uiso 0.820(3) 1 calc R U P A 1
C136 C -0.1529(3) 0.2530(3) 0.2046(2) 0.0608(16) Uani 1 1 d . . . . .
H13Y H -0.177318 0.249422 0.168905 0.091 Uiso 1 1 calc R U . . .
HE H -0.156821 0.212862 0.206281 0.091 Uiso 1 1 calc R U . . .
HF H -0.106179 0.286283 0.215648 0.091 Uiso 1 1 calc R U . . .
C137 C -0.2721(3) 0.2058(3) 0.2249(2) 0.0543(14) Uani 1 1 d . . . . .
H13A H -0.288097 0.204029 0.253062 0.081 Uiso 1 1 calc R U . . .
H13B H -0.273651 0.166858 0.214160 0.081 Uiso 1 1 calc R U . . .
H13C H -0.300259 0.210489 0.195393 0.081 Uiso 1 1 calc R U . . .
C138 C -0.1423(3) 0.2703(2) 0.3099(2) 0.0468(13) Uani 1 1 d . . . . .
H13Z H -0.151400 0.290490 0.335888 0.056 Uiso 1 1 calc R U . . .
HG H -0.094767 0.298733 0.317002 0.056 Uiso 1 1 calc R U . . .
C139 C -0.1868(3) 0.1841(3) 0.3771(3) 0.0569(16) Uani 1 1 d . . . . .
H13L H -0.160587 0.222903 0.405864 0.085 Uiso 1 1 calc R U . . .
H13M H -0.185827 0.149779 0.389901 0.085 Uiso 1 1 calc R U . . .
H13N H -0.232664 0.173126 0.362158 0.085 Uiso 1 1 calc R U . . .
C140 C -0.2035(3) 0.1231(3) 0.2703(3) 0.0647(18) Uani 1 1 d . . . . .
H14P H -0.249959 0.110166 0.259060 0.097 Uiso 1 1 calc R U . . .
H14Q H -0.198681 0.089354 0.280893 0.097 Uiso 1 1 calc R U . . .
H14R H -0.188912 0.131583 0.241605 0.097 Uiso 1 1 calc R U . . .
C141 C -0.0669(2) 0.2084(2) 0.34912(19) 0.0361(10) Uani 1 1 d . . . . .
H14D H -0.073453 0.167221 0.352320 0.043 Uiso 1 1 calc R U . . .
H14E H -0.052177 0.216143 0.320016 0.043 Uiso 1 1 calc R U . . .
C142 C -0.0081(2) 0.3313(2) 0.4229(2) 0.0398(11) Uani 1 1 d . . . . .
H14S H 0.026555 0.361179 0.456371 0.060 Uiso 1 1 calc R U . . .
H14T H -0.051538 0.314394 0.424756 0.060 Uiso 1 1 calc R U . . .
H14U H -0.005527 0.352921 0.395783 0.060 Uiso 1 1 calc R U . . .
C143 C -0.0094(3) 0.2287(3) 0.4586(2) 0.0442(12) Uani 1 1 d . . . . .
H14J H -0.008798 0.190289 0.451506 0.066 Uiso 1 1 calc R U . . .
H14K H -0.052316 0.217780 0.459440 0.066 Uiso 1 1 calc R U . . .
H14L H 0.025875 0.257479 0.492259 0.066 Uiso 1 1 calc R U . . .
C144 C 0.4573(3) 0.4264(3) 0.1525(3) 0.0623(17) Uani 1 1 d . . . . .
H14V H 0.428597 0.392590 0.119747 0.094 Uiso 1 1 calc R U . . .
H14W H 0.498631 0.457292 0.149909 0.094 Uiso 1 1 calc R U . . .
H14X H 0.434839 0.447186 0.159534 0.094 Uiso 1 1 calc R U . . .
C145 C 0.5288(3) 0.3704(2) 0.1919(2) 0.0465(13) Uani 1 1 d . . . . .
H14A H 0.549125 0.360549 0.222253 0.070 Uiso 1 1 calc R U . . .
H14B H 0.563541 0.404910 0.184839 0.070 Uiso 1 1 calc R U . . .
H14C H 0.502771 0.333046 0.161736 0.070 Uiso 1 1 calc R U . . .
C146 C 0.5278(2) 0.4615(2) 0.2619(2) 0.0410(12) Uani 1 1 d . . . . .
HH H 0.516129 0.443622 0.289774 0.049 Uiso 0.180(3) 1 calc R U P A 2
HI H 0.507643 0.486945 0.255837 0.049 Uiso 0.180(3) 1 calc R U P A 2
H14Y H 0.527841 0.444721 0.292234 0.049 Uiso 0.820(3) 1 calc R U P A 1
HJ H 0.504591 0.484118 0.261524 0.049 Uiso 0.820(3) 1 calc R U P A 1
C147 C 0.6389(4) 0.5401(3) 0.2184(3) 0.053(2) Uani 0.882(13) 1 d . . P D 1
H14M H 0.635025 0.503114 0.199074 0.080 Uiso 0.882(13) 1 calc R U P D 1
H14N H 0.684346 0.576365 0.230158 0.080 Uiso 0.882(13) 1 calc R U P D 1
H14O H 0.608445 0.549432 0.195835 0.080 Uiso 0.882(13) 1 calc R U P D 1
C148 C 0.6716(3) 0.5005(3) 0.3173(4) 0.056(2) Uani 0.882(13) 1 d . . P D 1
H14Z H 0.652246 0.479892 0.340903 0.083 Uiso 0.882(13) 1 calc R U P D 1
HK H 0.715647 0.538162 0.337486 0.083 Uiso 0.882(13) 1 calc R U P D 1
HL H 0.675399 0.471253 0.294843 0.083 Uiso 0.882(13) 1 calc R U P D 1
C149 C 0.6315(2) 0.6000(2) 0.3112(2) 0.0455(13) Uani 1 1 d . . . . .
H14H H 0.600404 0.602084 0.281334 0.055 Uiso 0.180(3) 1 calc R U P A 2
H14I H 0.677010 0.632514 0.315778 0.055 Uiso 0.180(3) 1 calc R U P A 2
H14F H 0.678471 0.631985 0.319165 0.055 Uiso 0.820(3) 1 calc R U P A 1
H14G H 0.605299 0.610341 0.284444 0.055 Uiso 0.820(3) 1 calc R U P A 1
C150 C 0.6988(3) 0.6493(3) 0.4211(2) 0.0557(15) Uani 1 1 d . . . . .
H15P H 0.732796 0.686115 0.415465 0.084 Uiso 1 1 calc R U . . .
H15Q H 0.709431 0.616774 0.421076 0.084 Uiso 1 1 calc R U . . .
H15R H 0.697215 0.661710 0.454619 0.084 Uiso 1 1 calc R U . . .
C151 C 0.5648(3) 0.5441(2) 0.3799(2) 0.0512(14) Uani 1 1 d . . . . .
H15M H 0.558437 0.552814 0.411919 0.077 Uiso 1 1 calc R U . . .
H15N H 0.585543 0.519453 0.383133 0.077 Uiso 1 1 calc R U . . .
H15O H 0.521834 0.520067 0.350584 0.077 Uiso 1 1 calc R U . . .
C152 C 0.4903(17) 0.9777(19) 0.2474(14) 0.0330(14) Uani 0.180(3) 1 d . . P A 2
H152 H 0.465242 0.994163 0.258393 0.040 Uiso 0.180(3) 1 calc R U P A 2
C153 C 0.519(2) 0.9132(13) 0.3210(17) 0.0540(19) Uani 0.180(3) 1 d D . P A 2
H15A H 0.545734 0.918354 0.356516 0.081 Uiso 0.180(3) 1 calc R U P A 2
H15B H 0.472133 0.887456 0.314563 0.081 Uiso 0.180(3) 1 calc R U P A 2
H15C H 0.528871 0.892236 0.296410 0.081 Uiso 0.180(3) 1 calc R U P A 2
C154 C 0.6284(12) 1.016(2) 0.3237(16) 0.073(3) Uani 0.180(3) 1 d D . P A 2
H15G H 0.652475 1.023292 0.360638 0.110 Uiso 0.180(3) 1 calc R U P A 2
H15H H 0.627338 0.981331 0.303049 0.110 Uiso 0.180(3) 1 calc R U P A 2
H15I H 0.650717 1.054023 0.313575 0.110 Uiso 0.180(3) 1 calc R U P A 2
C155 C 0.549(2) 1.0521(16) 0.3653(12) 0.062(2) Uani 0.180(3) 1 d D . P A 2
H15V H 0.578623 1.055258 0.398775 0.093 Uiso 0.180(3) 1 calc R U P A 2
H15W H 0.567968 1.093413 0.358724 0.093 Uiso 0.180(3) 1 calc R U P A 2
H15X H 0.505644 1.038373 0.365989 0.093 Uiso 0.180(3) 1 calc R U P A 2
C156 C 0.569(3) 1.008(3) 0.178(2) 0.059(2) Uani 0.180(3) 1 d . . P A 2
H15S H 0.604925 1.008722 0.204983 0.088 Uiso 0.180(3) 1 calc R U P A 2
H15T H 0.537923 0.964840 0.154578 0.088 Uiso 0.180(3) 1 calc R U P A 2
H15U H 0.588195 1.036249 0.157821 0.088 Uiso 0.180(3) 1 calc R U P A 2
C157 C 0.5852(18) 1.1216(16) 0.2665(16) 0.063(2) Uani 0.180(3) 1 d . . P A 2
H15D H 0.618314 1.118154 0.292604 0.095 Uiso 0.180(3) 1 calc R U P A 2
H15E H 0.607204 1.153318 0.249996 0.095 Uiso 0.180(3) 1 calc R U P A 2
H15F H 0.562166 1.134081 0.283314 0.095 Uiso 0.180(3) 1 calc R U P A 2
C158 C 0.4575(17) 1.0354(18) 0.1634(14) 0.0539(18) Uani 0.180(3) 1 d . . P A 2
H15J H 0.477180 1.068374 0.147105 0.081 Uiso 0.180(3) 1 calc R U P A 2
H15K H 0.430714 0.994090 0.137402 0.081 Uiso 0.180(3) 1 calc R U P A 2
H15L H 0.429473 1.042364 0.177835 0.081 Uiso 0.180(3) 1 calc R U P A 2
C159 C 0.1494(18) 0.8068(17) 0.3786(14) 0.0392(16) Uani 0.180(3) 1 d . . P A 2
H159 H 0.177244 0.853585 0.386116 0.047 Uiso 0.180(3) 1 calc R U P A 2
C160 C 0.099(2) 0.773(2) 0.2655(14) 0.070(2) Uani 0.180(3) 1 d . . P A 2
H16G H 0.062701 0.766122 0.234368 0.104 Uiso 0.180(3) 1 calc R U P A 2
H16H H 0.140930 0.808245 0.267047 0.104 Uiso 0.180(3) 1 calc R U P A 2
H16I H 0.099978 0.735222 0.264087 0.104 Uiso 0.180(3) 1 calc R U P A 2
C161 C 0.073(3) 0.862(2) 0.3255(18) 0.080(3) Uani 0.180(3) 1 d . . P A 2
H16J H 0.065940 0.867744 0.357688 0.119 Uiso 0.180(3) 1 calc R U P A 2
H16K H 0.111800 0.900236 0.326779 0.119 Uiso 0.180(3) 1 calc R U P A 2
H16L H 0.033786 0.852003 0.295918 0.119 Uiso 0.180(3) 1 calc R U P A 2
C162 C 0.003(2) 0.724(3) 0.300(2) 0.074(3) Uani 0.180(3) 1 d . . P A 2
H16V H -0.011883 0.727035 0.328218 0.111 Uiso 0.180(3) 1 calc R U P A 2
H16W H -0.026683 0.721701 0.268007 0.111 Uiso 0.180(3) 1 calc R U P A 2
H16X H 0.004376 0.685056 0.295795 0.111 Uiso 0.180(3) 1 calc R U P A 2
C163 C 0.082(2) 0.8395(19) 0.4409(18) 0.063(2) Uani 0.180(3) 1 d . . P A 2
H16S H 0.106379 0.883564 0.440649 0.094 Uiso 0.180(3) 1 calc R U P A 2
H16T H 0.039397 0.816093 0.410963 0.094 Uiso 0.180(3) 1 calc R U P A 2
H16U H 0.073876 0.837751 0.472972 0.094 Uiso 0.180(3) 1 calc R U P A 2
C164 C 0.0770(19) 0.7245(18) 0.4380(16) 0.0525(18) Uani 0.180(3) 1 d . . P A 2
H16D H 0.099787 0.702440 0.436071 0.079 Uiso 0.180(3) 1 calc R U P A 2
H16E H 0.069046 0.724610 0.470153 0.079 Uiso 0.180(3) 1 calc R U P A 2
H16F H 0.034567 0.702952 0.408145 0.079 Uiso 0.180(3) 1 calc R U P A 2
C165 C 0.2034(18) 0.8580(18) 0.4982(15) 0.0507(18) Uani 0.180(3) 1 d . . P A 2
H16A H 0.234839 0.844656 0.501734 0.076 Uiso 0.180(3) 1 calc R U P A 2
H16B H 0.224114 0.901651 0.496725 0.076 Uiso 0.180(3) 1 calc R U P A 2
H16C H 0.190546 0.854905 0.528076 0.076 Uiso 0.180(3) 1 calc R U P A 2
C166 C 0.2264(18) 0.730(2) 0.4258(16) 0.0331(15) Uani 0.180(3) 1 d . . P A 2
H166 H 0.203966 0.732579 0.449510 0.040 Uiso 0.180(3) 1 calc R U P A 2
C167 C 0.1054(16) 0.6323(18) 0.3347(14) 0.0338(14) Uani 0.180(3) 1 d . . P A 2
H16Y H 0.081104 0.646550 0.348178 0.051 Uiso 0.180(3) 1 calc R U P A 2
HM H 0.119759 0.655252 0.310270 0.051 Uiso 0.180(3) 1 calc R U P A 2
HN H 0.076509 0.587036 0.316855 0.051 Uiso 0.180(3) 1 calc R U P A 2
C168 C 0.144(2) 0.603(2) 0.4334(17) 0.0386(17) Uani 0.180(3) 1 d . . P A 2
H16M H 0.128500 0.624268 0.451397 0.058 Uiso 0.180(3) 1 calc R U P A 2
H16N H 0.107066 0.559749 0.413442 0.058 Uiso 0.180(3) 1 calc R U P A 2
H16O H 0.179266 0.601589 0.458873 0.058 Uiso 0.180(3) 1 calc R U P A 2
C169 C 0.314(2) 0.693(2) 0.5039(18) 0.0552(19) Uani 0.180(3) 1 d . . P A 2
H16P H 0.291767 0.687734 0.527947 0.083 Uiso 0.180(3) 1 calc R U P A 2
H16Q H 0.292655 0.652675 0.477775 0.083 Uiso 0.180(3) 1 calc R U P A 2
H16R H 0.360707 0.707781 0.523117 0.083 Uiso 0.180(3) 1 calc R U P A 2
C170 C 0.358(2) 0.8343(18) 0.5170(14) 0.0567(19) Uani 0.180(3) 1 d . . P A 2
H17Y H 0.339641 0.832969 0.543594 0.085 Uiso 0.180(3) 1 calc R U P A 2
HP H 0.404272 0.847044 0.533420 0.085 Uiso 0.180(3) 1 calc R U P A 2
HQ H 0.355392 0.864665 0.498898 0.085 Uiso 0.180(3) 1 calc R U P A 2
C171 C -0.267(3) 0.4410(18) 0.286(2) 0.0457(14) Uani 0.096(3) 1 d D . P B 2
H17M H -0.234242 0.479117 0.314735 0.069 Uiso 0.096(3) 1 calc R U P B 2
H17N H -0.254310 0.445164 0.255639 0.069 Uiso 0.096(3) 1 calc R U P B 2
H17O H -0.310573 0.435419 0.276464 0.069 Uiso 0.096(3) 1 calc R U P B 2
C172 C -0.333(3) 0.302(3) 0.247(2) 0.0509(17) Uani 0.096(3) 1 d D . P B 2
H17S H -0.323469 0.311245 0.216407 0.076 Uiso 0.096(3) 1 calc R U P B 2
H17T H -0.331548 0.265423 0.252790 0.076 Uiso 0.096(3) 1 calc R U P B 2
H17U H -0.376945 0.294282 0.241989 0.076 Uiso 0.096(3) 1 calc R U P B 2
C173 C -0.286(3) 0.357(3) 0.3641(17) 0.0474(15) Uani 0.096(3) 1 d D . P B 2
H17P H -0.251779 0.394269 0.393803 0.071 Uiso 0.096(3) 1 calc R U P B 2
H17Q H -0.329456 0.349283 0.359619 0.071 Uiso 0.096(3) 1 calc R U P B 2
H17R H -0.284059 0.320424 0.370420 0.071 Uiso 0.096(3) 1 calc R U P B 2
C174 C 0.640(3) 0.740(3) 0.3135(19) 0.035(2) Uani 0.196(10) 1 d . . P C 2
H174 H 0.668713 0.722801 0.321320 0.042 Uiso 0.196(10) 1 calc R U P C 2
C175 C 0.624(3) 0.802(3) 0.2283(19) 0.076(4) Uani 0.196(10) 1 d . . P C 2
H17J H 0.613946 0.796989 0.191194 0.115 Uiso 0.196(10) 1 calc R U P C 2
H17K H 0.590121 0.805699 0.236793 0.115 Uiso 0.196(10) 1 calc R U P C 2
H17L H 0.667422 0.839488 0.248617 0.115 Uiso 0.196(10) 1 calc R U P C 2
C176 C 0.5348(19) 0.648(3) 0.1954(15) 0.082(4) Uani 0.196(10) 1 d . . P C 2
H17G H 0.529964 0.646799 0.159301 0.123 Uiso 0.196(10) 1 calc R U P C 2
H17H H 0.535576 0.611363 0.202829 0.123 Uiso 0.196(10) 1 calc R U P C 2
H17I H 0.497507 0.647455 0.200546 0.123 Uiso 0.196(10) 1 calc R U P C 2
C177 C 0.693(3) 0.724(2) 0.242(3) 0.054(2) Uani 0.196(10) 1 d . . P C 2
H17V H 0.690774 0.718310 0.206785 0.080 Uiso 0.196(10) 1 calc R U P C 2
H17W H 0.734473 0.763664 0.264978 0.080 Uiso 0.196(10) 1 calc R U P C 2
H17X H 0.691415 0.688920 0.254637 0.080 Uiso 0.196(10) 1 calc R U P C 2
C178 C 0.721(2) 0.8136(18) 0.4235(13) 0.049(2) Uani 0.196(10) 1 d . . P C 2
H17D H 0.750520 0.856917 0.446300 0.074 Uiso 0.196(10) 1 calc R U P C 2
H17E H 0.682860 0.791306 0.433142 0.074 Uiso 0.196(10) 1 calc R U P C 2
H17F H 0.744845 0.791914 0.427317 0.074 Uiso 0.196(10) 1 calc R U P C 2
C179 C 0.7702(17) 0.8588(16) 0.3448(18) 0.055(2) Uani 0.196(10) 1 d . . P C 2
H17A H 0.756255 0.860096 0.308805 0.083 Uiso 0.196(10) 1 calc R U P C 2
H17B H 0.799227 0.901858 0.368124 0.083 Uiso 0.196(10) 1 calc R U P C 2
H17C H 0.794120 0.837148 0.349174 0.083 Uiso 0.196(10) 1 calc R U P C 2
C180 C 0.657(2) 0.863(2) 0.3624(16) 0.043(2) Uani 0.196(10) 1 d . . P C 2
H18A H 0.640015 0.865923 0.327461 0.065 Uiso 0.196(10) 1 calc R U P C 2
H18B H 0.620765 0.842612 0.374276 0.065 Uiso 0.196(10) 1 calc R U P C 2
H18C H 0.690873 0.904937 0.386209 0.065 Uiso 0.196(10) 1 calc R U P C 2
C181 C 0.235(2) 0.862(2) 0.1901(19) 0.054(2) Uani 0.180(3) 1 d . . P A 2
H18J H 0.216332 0.844857 0.152216 0.081 Uiso 0.180(3) 1 calc R U P A 2
H18K H 0.226714 0.827348 0.205942 0.081 Uiso 0.180(3) 1 calc R U P A 2
H18L H 0.213227 0.882510 0.199571 0.081 Uiso 0.180(3) 1 calc R U P A 2
C182 C 0.393(2) 1.054(2) 0.363(2) 0.051(2) Uani 0.180(3) 1 d . . P A 2
H18X H 0.423543 1.044035 0.385223 0.076 Uiso 0.180(3) 1 calc R U P A 2
H18Y H 0.414474 1.080849 0.343510 0.076 Uiso 0.180(3) 1 calc R U P A 2
HO H 0.381578 1.075758 0.385255 0.076 Uiso 0.180(3) 1 calc R U P A 2
C183 C 0.253(2) 0.989(3) 0.273(2) 0.0435(17) Uani 0.180(3) 1 d D . P A 2
H18R H 0.215113 0.946773 0.250875 0.065 Uiso 0.180(3) 1 calc R U P A 2
H18S H 0.238014 1.009145 0.292681 0.065 Uiso 0.180(3) 1 calc R U P A 2
H18T H 0.270910 1.014236 0.250936 0.065 Uiso 0.180(3) 1 calc R U P A 2
C184 C 0.2813(17) 0.9266(15) 0.3582(13) 0.0404(15) Uani 0.180(3) 1 d . . P A 2
H18P H 0.265925 0.947560 0.377315 0.049 Uiso 0.180(3) 1 calc R U P A 2
H18Q H 0.240803 0.888381 0.332100 0.049 Uiso 0.180(3) 1 calc R U P A 2
C185 C 0.347(2) 0.9612(18) 0.4613(14) 0.0545(19) Uani 0.180(3) 1 d . . P A 2
H18U H 0.369214 0.952506 0.491371 0.082 Uiso 0.180(3) 1 calc R U P A 2
H18V H 0.377576 1.002508 0.458926 0.082 Uiso 0.180(3) 1 calc R U P A 2
H18W H 0.309011 0.961085 0.465360 0.082 Uiso 0.180(3) 1 calc R U P A 2
C186 C 0.3892(18) 0.906(2) 0.3938(16) 0.0415(16) Uani 0.180(3) 1 d . . P A 2
H18G H 0.408222 0.889933 0.419380 0.062 Uiso 0.180(3) 1 calc R U P A 2
H18H H 0.376310 0.881449 0.358721 0.062 Uiso 0.180(3) 1 calc R U P A 2
H18I H 0.422036 0.950396 0.399106 0.062 Uiso 0.180(3) 1 calc R U P A 2
C187 C 0.668(3) 0.502(3) 0.349(3) 0.056(2) Uani 0.118(13) 1 d . . P D 2
H18M H 0.656795 0.459215 0.335181 0.083 Uiso 0.118(13) 1 calc R U P D 2
H18N H 0.715750 0.531707 0.360062 0.083 Uiso 0.118(13) 1 calc R U P D 2
H18O H 0.655783 0.503753 0.379128 0.083 Uiso 0.118(13) 1 calc R U P D 2
C188 C 0.651(3) 0.537(3) 0.244(3) 0.053(2) Uani 0.118(13) 1 d . . P D 2
H18D H 0.649561 0.499825 0.229122 0.080 Uiso 0.118(13) 1 calc R U P D 2
H18E H 0.622760 0.545160 0.217498 0.080 Uiso 0.118(13) 1 calc R U P D 2
H18F H 0.696459 0.573745 0.258312 0.080 Uiso 0.118(13) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P1 Al1 2.506(7) . ?
P1 C128 1.811(6) . ?
P1 C129 1.802(8) . ?
P1 C130 1.866(6) . ?
P1B Al1B 2.55(3) . ?
P1B C128 1.986(15) . ?
P1B C130 1.464(13) . ?
P1B C181 1.78(5) . ?
P2 Al2 2.495(3) . ?
P2 C133 1.806(7) . ?
P2 C134 1.797(7) . ?
P2 C135 1.814(7) . ?
P2B Al2B 2.502(14) . ?
P2B C184 1.69(3) . ?
P2B C185 1.86(4) . ?
P2B C186 1.82(4) . ?
P3 Al3 2.498(2) . ?
P3 C136 1.830(5) . ?
P3 C137 1.819(5) . ?
P3 C138 1.813(5) . ?
P4 Al4 2.5111(16) . ?
P4 C141 1.820(5) . ?
P4 C142 1.816(5) . ?
P4 C143 1.836(5) . ?
P5 Al5 2.5192(17) . ?
P5 C144 1.806(6) . ?
P5 C145 1.801(5) . ?
P5 C146 1.817(5) . ?
P6 Al6 2.5108(18) . ?
P6 C149 1.813(6) . ?
P6 C150 1.834(5) . ?
P6 C151 1.823(5) . ?
Si1 C34 1.853(6) . ?
Si1 C35 1.865(7) . ?
Si1 C36 1.887(7) . ?
Si1 C37 1.892(7) . ?
Si2 C34 1.874(6) . ?
Si2 C38 1.860(8) . ?
Si2 C39 1.877(9) . ?
Si2 C40 1.896(7) . ?
Si3 C41 1.866(6) . ?
Si3 C42 1.894(7) . ?
Si3 C43 1.891(7) . ?
Si3 C44 1.897(7) . ?
Si3B C152 1.76(3) . ?
Si3B C153 1.890(16) . ?
Si3B C154 1.900(15) . ?
Si3B C155 1.887(15) . ?
Si4 C41 1.890(7) . ?
Si4 C45 1.829(11) . ?
Si4 C46 1.882(8) . ?
Si4 C47 1.853(7) . ?
Si4B C152 1.86(4) . ?
Si4B C156 2.13(6) . ?
Si4B C157 2.01(4) . ?
Si4B C158 1.72(4) . ?
Si5 C50 1.849(7) . ?
Si5 C51 1.846(8) . ?
Si5 C52 1.861(8) . ?
Si5 C53 1.864(10) . ?
Si5B C159 1.82(3) . ?
Si5B C160 1.65(4) . ?
Si5B C161 1.96(4) . ?
Si5B C162 1.82(5) . ?
Si6 C50 1.887(7) . ?
Si6 C54 1.882(7) . ?
Si6 C55 1.881(8) . ?
Si6 C56 1.851(9) . ?
Si6B C159 1.87(4) . ?
Si6B C163 1.76(3) . ?
Si6B C164 1.83(4) . ?
Si6B C165 1.87(4) . ?
Si7 C57 1.862(8) . ?
Si7 C58 1.884(7) . ?
Si7 C59 1.871(9) . ?
Si7 C60 1.895(6) . ?
Si7B C60 1.71(2) . ?
Si7B C166 1.84(5) . ?
Si7B C167 1.80(3) . ?
Si7B C168 1.89(6) . ?
Si8 C57 1.853(6) . ?
Si8 C61 1.894(8) . ?
Si8 C62 1.890(7) . ?
Si8 C63 1.864(8) . ?
Si8B C62 1.687(15) . ?
Si8B C166 1.83(4) . ?
Si8B C169 1.95(4) . ?
Si8B C170 1.86(4) . ?
Si9 C66 1.876(5) . ?
Si9 C67 1.868(6) . ?
Si9 C68 1.876(8) . ?
Si9 C69 1.879(8) . ?
Si10 C66 1.855(6) . ?
Si10 C70 1.868(7) . ?
Si10 C71 1.882(7) . ?
Si10 C72 1.872(6) . ?
Si11 C73 1.884(5) . ?
Si11 C74 1.876(5) . ?
Si11 C75 1.865(5) . ?
Si11 C76 1.893(6) . ?
Si12 C73 1.861(5) . ?
Si12 C77 1.867(6) . ?
Si12 C78 1.863(7) . ?
Si12 C79 1.865(6) . ?
Si13 C82 1.875(5) . ?
Si13 C83 1.880(6) . ?
Si13 C84 1.879(5) . ?
Si13 C85 1.880(5) . ?
Si14 C82 1.867(5) . ?
Si14 C86 1.879(5) . ?
Si14 C87 1.882(5) . ?
Si14 C88 1.872(5) . ?
Si15 C89 1.889(4) . ?
Si15 C90 1.889(5) . ?
Si15 C91 1.871(5) . ?
Si15 C92 1.864(5) . ?
Si16 C89 1.865(4) . ?
Si16 C93 1.885(5) . ?
Si16 C94 1.859(5) . ?
Si16 C95 1.880(5) . ?
Si17 C98 1.855(5) . ?
Si17 C99 1.876(6) . ?
Si17 C100 1.870(6) . ?
Si17 C101 1.878(5) . ?
Si18 C98 1.884(4) . ?
Si18 C102 1.883(5) . ?
Si18 C103 1.856(5) . ?
Si18 C104 1.886(5) . ?
Si19 C105 1.886(5) . ?
Si19 C106 1.873(5) . ?
Si19 C107 1.888(5) . ?
Si19 C108 1.882(5) . ?
Si20 C105 1.871(4) . ?
Si20 C109 1.875(5) . ?
Si20 C110 1.893(5) . ?
Si20 C111 1.873(5) . ?
Si21 C114 1.898(8) . ?
Si21 C115 1.907(8) . ?
Si21 C116 1.872(11) . ?
Si21 C117 1.878(12) . ?
Si22 C114 1.887(12) . ?
Si22 C118 1.873(8) . ?
Si22 C119 1.883(9) . ?
Si22 C120 1.860(7) . ?
Si23 C121 1.885(5) . ?
Si23 C122 1.884(5) . ?
Si23 C123 1.868(6) . ?
Si23 C124 1.870(5) . ?
Si24 C121 1.869(5) . ?
Si24 C125 1.892(6) . ?
Si24 C126 1.880(6) . ?
Si24 C127 1.886(6) . ?
Si25 C130 1.890(6) . ?
Si25 C131 1.875(8) . ?
Si25 C132 1.893(6) . ?
Si25 C133 1.873(6) . ?
Si26 C138 1.899(5) . ?
Si26 C139 1.858(6) . ?
Si26 C140 1.869(6) . ?
Si26 C141 1.883(5) . ?
Si27 C146 1.898(5) . ?
Si27 C147 1.882(7) . ?
Si27 C148 1.875(7) . ?
Si27 C149 1.891(6) . ?
Si28 C130 2.017(13) . ?
Si28 C182 1.82(5) . ?
Si28 C183 1.879(19) . ?
Si28 C184 1.91(3) . ?
Si29 C174 1.82(5) . ?
Si29 C175 1.92(6) . ?
Si29 C176 2.05(4) . ?
Si29 C177 1.86(6) . ?
Si30 C73 1.926(14) . ?
Si30 C171 1.865(16) . ?
Si30 C172 1.850(17) . ?
Si30 C173 1.857(16) . ?
Si31 C146 1.92(2) . ?
Si31 C149 1.79(2) . ?
Si31 C187 1.93(6) . ?
Si31 C188 1.83(6) . ?
Si32 C174 1.77(7) . ?
Si32 C178 1.69(3) . ?
Si32 C179 1.91(4) . ?
Si32 C180 1.86(5) . ?
Al1 C33 1.973(7) . ?
Al1 C34 1.977(8) . ?
Al1 C41 2.025(10) . ?
Al1B C33 2.00(3) . ?
Al1B C34 2.22(3) . ?
Al1B C152 1.91(5) . ?
Al2 C49 1.959(5) . ?
Al2 C50 2.034(7) . ?
Al2 C57 1.994(7) . ?
Al2B C49 2.100(12) . ?
Al2B C159 2.04(4) . ?
Al2B C166 2.02(4) . ?
Al3 C65 1.980(5) . ?
Al3 C66 1.991(5) . ?
Al3 C73 2.015(5) . ?
Al4 C81 1.963(5) . ?
Al4 C82 2.012(4) . ?
Al4 C89 1.988(4) . ?
Al5 C97 1.976(4) . ?
Al5 C98 2.004(4) . ?
Al5 C105 2.016(4) . ?
Al6 C113 1.978(5) . ?
Al6 C114 1.971(14) . ?
Al6 C121 1.978(5) . ?
Al6 C174 2.15(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.567(6) . ?
C1 C9 1.563(5) . ?
C1 C16 1.545(6) . ?
C2 C3 1.507(6) . ?
C2 C22 1.522(6) . ?
C2 C23 1.550(6) . ?
C3 C4 1.386(6) . ?
C3 C8 1.397(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(6) . ?
C5 C6 1.428(6) . ?
C5 C32 1.450(6) . ?
C6 C7 1.405(6) . ?
C6 C48 1.437(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C8 C9 1.528(6) . ?
C9 C10 1.519(6) . ?
C9 C26 1.549(6) . ?
C10 C11 1.379(6) . ?
C10 C15 1.397(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.410(6) . ?
C12 C13 1.417(6) . ?
C12 C64 1.448(6) . ?
C13 C14 1.412(6) . ?
C13 C80 1.445(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(6) . ?
C15 C16 1.521(5) . ?
C16 C17 1.524(5) . ?
C16 C29 1.542(6) . ?
C17 C18 1.390(6) . ?
C17 C22 1.400(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(6) . ?
C19 C20 1.427(6) . ?
C19 C96 1.455(6) . ?
C20 C21 1.410(6) . ?
C20 C112 1.428(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.522(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.535(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.517(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.210(6) . ?
C34 H34A 1.0000 . ?
C34 H34 1.0000 . ?
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 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
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 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.223(7) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
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 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 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 . ?
C62 H62D 0.9800 . ?
C62 H62E 0.9800 . ?
C62 H62F 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.211(6) . ?
C66 H66 1.0000 . ?
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 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 1.0000 . ?
C73 H73 1.0000 . ?
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 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.214(6) . ?
C82 H82 1.0000 . ?
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 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
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 H89 1.0000 . ?
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 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.210(6) . ?
C98 H98 1.0000 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10M 0.9800 . ?
C101 H10N 0.9800 . ?
C101 H10O 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10P 0.9800 . ?
C103 H10Q 0.9800 . ?
C103 H10R 0.9800 . ?
C104 H10Y 0.9800 . ?
C104 HR 0.9800 . ?
C104 HS 0.9800 . ?
C105 H105 1.0000 . ?
C106 H10S 0.9800 . ?
C106 H10T 0.9800 . ?
C106 H10U 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C110 H11J 0.9800 . ?
C110 H11K 0.9800 . ?
C110 H11L 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.213(6) . ?
C114 H114 1.0000 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
C119 H11U 0.9800 . ?
C120 H12M 0.9800 . ?
C120 H12N 0.9800 . ?
C120 H12O 0.9800 . ?
C121 H121 1.0000 . ?
C122 H12P 0.9800 . ?
C122 H12Q 0.9800 . ?
C122 H12R 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12S 0.9800 . ?
C124 H12T 0.9800 . ?
C124 H12U 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C126 H12V 0.9800 . ?
C126 H12W 0.9800 . ?
C126 H12X 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C128 H 0.9800 . ?
C128 H12Y 0.9800 . ?
C128 HA 0.9800 . ?
C128 HB 0.9800 . ?
C128 HC 0.9800 . ?
C128 HD 0.9800 . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C130 H13O 0.9900 . ?
C130 H13P 0.9900 . ?
C130 H13Q 0.9900 . ?
C130 H13R 0.9900 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C132 H13S 0.9800 . ?
C132 H13T 0.9800 . ?
C132 H13U 0.9800 . ?
C133 H13D 0.9900 . ?
C133 H13E 0.9900 . ?
C134 H13V 0.9800 . ?
C134 H13W 0.9800 . ?
C134 H13X 0.9800 . ?
C135 H13I 0.9800 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C136 H13Y 0.9800 . ?
C136 HE 0.9800 . ?
C136 HF 0.9800 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C138 H13Z 0.9900 . ?
C138 HG 0.9900 . ?
C139 H13L 0.9800 . ?
C139 H13M 0.9800 . ?
C139 H13N 0.9800 . ?
C140 H14P 0.9800 . ?
C140 H14Q 0.9800 . ?
C140 H14R 0.9800 . ?
C141 H14D 0.9900 . ?
C141 H14E 0.9900 . ?
C142 H14S 0.9800 . ?
C142 H14T 0.9800 . ?
C142 H14U 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C143 H14L 0.9800 . ?
C144 H14V 0.9800 . ?
C144 H14W 0.9800 . ?
C144 H14X 0.9800 . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C146 HH 0.9900 . ?
C146 HI 0.9900 . ?
C146 H14Y 0.9900 . ?
C146 HJ 0.9900 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C148 H14Z 0.9800 . ?
C148 HK 0.9800 . ?
C148 HL 0.9800 . ?
C149 H14H 0.9900 . ?
C149 H14I 0.9900 . ?
C149 H14F 0.9900 . ?
C149 H14G 0.9900 . ?
C150 H15P 0.9800 . ?
C150 H15Q 0.9800 . ?
C150 H15R 0.9800 . ?
C151 H15M 0.9800 . ?
C151 H15N 0.9800 . ?
C151 H15O 0.9800 . ?
C152 H152 1.0000 . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C155 H15V 0.9800 . ?
C155 H15W 0.9800 . ?
C155 H15X 0.9800 . ?
C156 H15S 0.9800 . ?
C156 H15T 0.9800 . ?
C156 H15U 0.9800 . ?
C157 H15D 0.9800 . ?
C157 H15E 0.9800 . ?
C157 H15F 0.9800 . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 H159 1.0000 . ?
C160 H16G 0.9800 . ?
C160 H16H 0.9800 . ?
C160 H16I 0.9800 . ?
C161 H16J 0.9800 . ?
C161 H16K 0.9800 . ?
C161 H16L 0.9800 . ?
C162 H16V 0.9800 . ?
C162 H16W 0.9800 . ?
C162 H16X 0.9800 . ?
C163 H16S 0.9800 . ?
C163 H16T 0.9800 . ?
C163 H16U 0.9800 . ?
C164 H16D 0.9800 . ?
C164 H16E 0.9800 . ?
C164 H16F 0.9800 . ?
C165 H16A 0.9800 . ?
C165 H16B 0.9800 . ?
C165 H16C 0.9800 . ?
C166 H166 1.0000 . ?
C167 H16Y 0.9800 . ?
C167 HM 0.9800 . ?
C167 HN 0.9800 . ?
C168 H16M 0.9800 . ?
C168 H16N 0.9800 . ?
C168 H16O 0.9800 . ?
C169 H16P 0.9800 . ?
C169 H16Q 0.9800 . ?
C169 H16R 0.9800 . ?
C170 H17Y 0.9800 . ?
C170 HP 0.9800 . ?
C170 HQ 0.9800 . ?
C171 H17M 0.9800 . ?
C171 H17N 0.9800 . ?
C171 H17O 0.9800 . ?
C172 H17S 0.9800 . ?
C172 H17T 0.9800 . ?
C172 H17U 0.9800 . ?
C173 H17P 0.9800 . ?
C173 H17Q 0.9800 . ?
C173 H17R 0.9800 . ?
C174 H174 1.0000 . ?
C175 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
C176 H17G 0.9800 . ?
C176 H17H 0.9800 . ?
C176 H17I 0.9800 . ?
C177 H17V 0.9800 . ?
C177 H17W 0.9800 . ?
C177 H17X 0.9800 . ?
C178 H17D 0.9800 . ?
C178 H17E 0.9800 . ?
C178 H17F 0.9800 . ?
C179 H17A 0.9800 . ?
C179 H17B 0.9800 . ?
C179 H17C 0.9800 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 H18J 0.9800 . ?
C181 H18K 0.9800 . ?
C181 H18L 0.9800 . ?
C182 H18X 0.9800 . ?
C182 H18Y 0.9800 . ?
C182 HO 0.9800 . ?
C183 H18R 0.9800 . ?
C183 H18S 0.9800 . ?
C183 H18T 0.9800 . ?
C184 H18P 0.9900 . ?
C184 H18Q 0.9900 . ?
C185 H18U 0.9800 . ?
C185 H18V 0.9800 . ?
C185 H18W 0.9800 . ?
C186 H18G 0.9800 . ?
C186 H18H 0.9800 . ?
C186 H18I 0.9800 . ?
C187 H18M 0.9800 . ?
C187 H18N 0.9800 . ?
C187 H18O 0.9800 . ?
C188 H18D 0.9800 . ?
C188 H18E 0.9800 . ?
C188 H18F 0.9800 . ?

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
C128 P1 Al1 119.9(3) . . ?
C128 P1 C130 105.2(3) . . ?
C129 P1 Al1 118.8(3) . . ?
C129 P1 C128 106.2(4) . . ?
C129 P1 C130 103.7(4) . . ?
C130 P1 Al1 100.7(2) . . ?
C128 P1B Al1B 113.4(10) . . ?
C130 P1B Al1B 107.6(10) . . ?
C130 P1B C128 114.9(9) . . ?
C130 P1B C181 97.6(19) . . ?
C181 P1B Al1B 128.4(17) . . ?
C181 P1B C128 94(2) . . ?
C133 P2 Al2 101.6(2) . . ?
C133 P2 C135 106.4(3) . . ?
C134 P2 Al2 123.6(3) . . ?
C134 P2 C133 102.1(3) . . ?
C134 P2 C135 105.8(4) . . ?
C135 P2 Al2 115.1(3) . . ?
C184 P2B Al2B 102.1(12) . . ?
C184 P2B C185 98.4(17) . . ?
C184 P2B C186 111.8(18) . . ?
C185 P2B Al2B 120.3(14) . . ?
C186 P2B Al2B 115.5(14) . . ?
C186 P2B C185 107(2) . . ?
C136 P3 Al3 115.6(2) . . ?
C137 P3 Al3 123.2(2) . . ?
C137 P3 C136 104.7(3) . . ?
C138 P3 Al3 100.70(17) . . ?
C138 P3 C136 103.5(3) . . ?
C138 P3 C137 107.0(3) . . ?
C141 P4 Al4 100.18(15) . . ?
C141 P4 C143 103.1(2) . . ?
C142 P4 Al4 115.79(17) . . ?
C142 P4 C141 107.9(2) . . ?
C142 P4 C143 103.3(2) . . ?
C143 P4 Al4 124.87(17) . . ?
C144 P5 Al5 121.8(2) . . ?
C144 P5 C146 104.0(3) . . ?
C145 P5 Al5 117.44(18) . . ?
C145 P5 C144 103.8(3) . . ?
C145 P5 C146 106.1(2) . . ?
C146 P5 Al5 102.08(17) . . ?
C149 P6 Al6 99.53(17) . . ?
C149 P6 C150 102.7(3) . . ?
C149 P6 C151 108.2(3) . . ?
C150 P6 Al6 125.51(19) . . ?
C151 P6 Al6 116.1(2) . . ?
C151 P6 C150 103.0(3) . . ?
C34 Si1 C35 110.9(3) . . ?
C34 Si1 C36 111.8(3) . . ?
C34 Si1 C37 113.2(3) . . ?
C35 Si1 C36 109.2(3) . . ?
C35 Si1 C37 104.6(3) . . ?
C36 Si1 C37 106.7(3) . . ?
C34 Si2 C39 110.9(3) . . ?
C34 Si2 C40 112.5(3) . . ?
C38 Si2 C34 113.5(3) . . ?
C38 Si2 C39 104.4(4) . . ?
C38 Si2 C40 108.8(4) . . ?
C39 Si2 C40 106.3(4) . . ?
C41 Si3 C42 114.1(4) . . ?
C41 Si3 C43 116.1(3) . . ?
C41 Si3 C44 108.4(4) . . ?
C42 Si3 C44 103.8(4) . . ?
C43 Si3 C42 107.6(4) . . ?
C43 Si3 C44 105.7(4) . . ?
C152 Si3B C153 105(2) . . ?
C152 Si3B C154 115.3(19) . . ?
C152 Si3B C155 120(2) . . ?
C153 Si3B C154 90(2) . . ?
C155 Si3B C153 118.2(19) . . ?
C155 Si3B C154 105(2) . . ?
C45 Si4 C41 116.9(3) . . ?
C45 Si4 C46 105.4(5) . . ?
C45 Si4 C47 105.7(4) . . ?
C46 Si4 C41 111.0(3) . . ?
C47 Si4 C41 112.6(3) . . ?
C47 Si4 C46 104.3(4) . . ?
C152 Si4B C156 100.4(19) . . ?
C152 Si4B C157 107.1(17) . . ?
C157 Si4B C156 110(2) . . ?
C158 Si4B C152 114.9(16) . . ?
C158 Si4B C156 108(2) . . ?
C158 Si4B C157 115.5(19) . . ?
C50 Si5 C52 109.5(4) . . ?
C50 Si5 C53 112.7(4) . . ?
C51 Si5 C50 114.2(3) . . ?
C51 Si5 C52 104.3(5) . . ?
C51 Si5 C53 105.9(5) . . ?
C52 Si5 C53 109.8(5) . . ?
C159 Si5B C161 106(2) . . ?
C159 Si5B C162 117(2) . . ?
C160 Si5B C159 115(2) . . ?
C160 Si5B C161 117(2) . . ?
C160 Si5B C162 99(3) . . ?
C162 Si5B C161 102(3) . . ?
C54 Si6 C50 112.9(3) . . ?
C55 Si6 C50 115.6(3) . . ?
C55 Si6 C54 105.6(4) . . ?
C56 Si6 C50 109.1(3) . . ?
C56 Si6 C54 104.9(4) . . ?
C56 Si6 C55 108.0(4) . . ?
C163 Si6B C159 115.1(18) . . ?
C163 Si6B C164 104.7(18) . . ?
C163 Si6B C165 100(2) . . ?
C164 Si6B C159 110.2(18) . . ?
C164 Si6B C165 114.7(18) . . ?
C165 Si6B C159 111.9(17) . . ?
C57 Si7 C58 112.2(3) . . ?
C57 Si7 C59 110.1(4) . . ?
C57 Si7 C60 114.2(3) . . ?
C58 Si7 C60 107.8(3) . . ?
C59 Si7 C58 105.2(3) . . ?
C59 Si7 C60 106.7(4) . . ?
C60 Si7B C166 120.5(18) . . ?
C60 Si7B C167 97.6(17) . . ?
C60 Si7B C168 118(2) . . ?
C166 Si7B C168 104(2) . . ?
C167 Si7B C166 109.7(19) . . ?
C167 Si7B C168 106(2) . . ?
C57 Si8 C61 115.1(4) . . ?
C57 Si8 C62 113.5(3) . . ?
C57 Si8 C63 110.8(4) . . ?
C62 Si8 C61 104.8(3) . . ?
C63 Si8 C61 102.4(4) . . ?
C63 Si8 C62 109.5(3) . . ?
C62 Si8B C166 100.3(15) . . ?
C62 Si8B C169 111.6(15) . . ?
C62 Si8B C170 102.8(15) . . ?
C166 Si8B C169 115(2) . . ?
C166 Si8B C170 115.2(19) . . ?
C170 Si8B C169 111(2) . . ?
C66 Si9 C68 113.6(3) . . ?
C66 Si9 C69 110.8(3) . . ?
C67 Si9 C66 112.6(3) . . ?
C67 Si9 C68 106.0(4) . . ?
C67 Si9 C69 108.6(4) . . ?
C68 Si9 C69 104.8(4) . . ?
C66 Si10 C70 112.7(2) . . ?
C66 Si10 C71 111.9(3) . . ?
C66 Si10 C72 111.3(3) . . ?
C70 Si10 C71 105.9(3) . . ?
C70 Si10 C72 106.0(3) . . ?
C72 Si10 C71 108.7(3) . . ?
C73 Si11 C76 110.9(3) . . ?
C74 Si11 C73 113.1(2) . . ?
C74 Si11 C76 106.5(3) . . ?
C75 Si11 C73 113.6(2) . . ?
C75 Si11 C74 107.5(2) . . ?
C75 Si11 C76 104.7(3) . . ?
C73 Si12 C77 112.6(3) . . ?
C73 Si12 C78 111.1(3) . . ?
C73 Si12 C79 115.0(2) . . ?
C78 Si12 C77 106.0(3) . . ?
C78 Si12 C79 106.3(3) . . ?
C79 Si12 C77 105.3(3) . . ?
C82 Si13 C83 115.8(2) . . ?
C82 Si13 C84 108.9(2) . . ?
C82 Si13 C85 113.8(2) . . ?
C83 Si13 C85 106.0(3) . . ?
C84 Si13 C83 103.5(3) . . ?
C84 Si13 C85 108.1(3) . . ?
C82 Si14 C86 108.7(2) . . ?
C82 Si14 C87 111.6(2) . . ?
C82 Si14 C88 115.6(2) . . ?
C86 Si14 C87 104.5(2) . . ?
C88 Si14 C86 108.0(2) . . ?
C88 Si14 C87 107.7(2) . . ?
C90 Si15 C89 112.2(2) . . ?
C91 Si15 C89 109.4(2) . . ?
C91 Si15 C90 107.0(2) . . ?
C92 Si15 C89 113.5(2) . . ?
C92 Si15 C90 105.8(2) . . ?
C92 Si15 C91 108.6(2) . . ?
C89 Si16 C93 113.8(2) . . ?
C89 Si16 C95 108.9(2) . . ?
C94 Si16 C89 113.0(2) . . ?
C94 Si16 C93 106.6(2) . . ?
C94 Si16 C95 110.4(2) . . ?
C95 Si16 C93 103.8(2) . . ?
C98 Si17 C99 109.0(2) . . ?
C98 Si17 C100 111.7(2) . . ?
C98 Si17 C101 113.1(2) . . ?
C99 Si17 C101 106.3(3) . . ?
C100 Si17 C99 110.5(3) . . ?
C100 Si17 C101 106.2(3) . . ?
C98 Si18 C104 110.9(2) . . ?
C102 Si18 C98 112.2(2) . . ?
C102 Si18 C104 108.9(2) . . ?
C103 Si18 C98 110.5(2) . . ?
C103 Si18 C102 107.2(2) . . ?
C103 Si18 C104 107.0(3) . . ?
C105 Si19 C107 113.9(2) . . ?
C106 Si19 C105 114.3(2) . . ?
C106 Si19 C107 106.0(2) . . ?
C106 Si19 C108 106.1(2) . . ?
C108 Si19 C105 108.6(2) . . ?
C108 Si19 C107 107.4(2) . . ?
C105 Si20 C109 114.4(2) . . ?
C105 Si20 C110 112.2(2) . . ?
C105 Si20 C111 113.2(2) . . ?
C109 Si20 C110 106.5(2) . . ?
C111 Si20 C109 105.5(2) . . ?
C111 Si20 C110 104.2(3) . . ?
C114 Si21 C115 114.7(5) . . ?
C116 Si21 C114 111.1(6) . . ?
C116 Si21 C115 102.6(5) . . ?
C116 Si21 C117 105.9(4) . . ?
C117 Si21 C114 113.6(6) . . ?
C117 Si21 C115 108.1(5) . . ?
C118 Si22 C114 111.6(5) . . ?
C118 Si22 C119 108.2(4) . . ?
C119 Si22 C114 114.7(5) . . ?
C120 Si22 C114 109.1(4) . . ?
C120 Si22 C118 104.4(4) . . ?
C120 Si22 C119 108.4(4) . . ?
C122 Si23 C121 112.5(2) . . ?
C123 Si23 C121 109.4(2) . . ?
C123 Si23 C122 106.9(3) . . ?
C123 Si23 C124 108.8(3) . . ?
C124 Si23 C121 113.7(2) . . ?
C124 Si23 C122 105.3(2) . . ?
C121 Si24 C125 112.6(3) . . ?
C121 Si24 C126 112.3(2) . . ?
C121 Si24 C127 109.3(2) . . ?
C126 Si24 C125 108.3(3) . . ?
C126 Si24 C127 108.6(3) . . ?
C127 Si24 C125 105.4(3) . . ?
C130 Si25 C132 118.1(4) . . ?
C131 Si25 C130 107.5(4) . . ?
C131 Si25 C132 108.7(4) . . ?
C133 Si25 C130 106.1(3) . . ?
C133 Si25 C131 112.2(4) . . ?
C133 Si25 C132 104.3(4) . . ?
C139 Si26 C138 108.3(3) . . ?
C139 Si26 C140 109.6(3) . . ?
C139 Si26 C141 112.8(3) . . ?
C140 Si26 C138 115.1(3) . . ?
C140 Si26 C141 104.3(3) . . ?
C141 Si26 C138 106.8(2) . . ?
C147 Si27 C146 116.3(3) . . ?
C147 Si27 C149 104.4(3) . . ?
C148 Si27 C146 108.6(3) . . ?
C148 Si27 C147 109.6(4) . . ?
C148 Si27 C149 112.5(3) . . ?
C149 Si27 C146 105.5(3) . . ?
C182 Si28 C130 113(2) . . ?
C182 Si28 C183 117(2) . . ?
C182 Si28 C184 109(2) . . ?
C183 Si28 C130 100(2) . . ?
C183 Si28 C184 109(2) . . ?
C184 Si28 C130 107.6(12) . . ?
C174 Si29 C175 108(3) . . ?
C174 Si29 C176 116(3) . . ?
C174 Si29 C177 99(3) . . ?
C175 Si29 C176 110(2) . . ?
C177 Si29 C175 114(2) . . ?
C177 Si29 C176 110(3) . . ?
C171 Si30 C73 103.5(19) . . ?
C172 Si30 C73 121(3) . . ?
C172 Si30 C171 106(4) . . ?
C172 Si30 C173 111(4) . . ?
C173 Si30 C73 97(2) . . ?
C173 Si30 C171 118(3) . . ?
C146 Si31 C187 114.2(19) . . ?
C149 Si31 C146 108.9(10) . . ?
C149 Si31 C187 119(2) . . ?
C149 Si31 C188 94(2) . . ?
C188 Si31 C146 105(2) . . ?
C188 Si31 C187 113(3) . . ?
C174 Si32 C179 107(2) . . ?
C174 Si32 C180 113(3) . . ?
C178 Si32 C174 117(2) . . ?
C178 Si32 C179 108(2) . . ?
C178 Si32 C180 104(2) . . ?
C180 Si32 C179 109(2) . . ?
C33 Al1 P1 89.7(2) . . ?
C33 Al1 C34 111.2(4) . . ?
C33 Al1 C41 123.5(4) . . ?
C34 Al1 P1 118.8(3) . . ?
C34 Al1 C41 115.6(3) . . ?
C41 Al1 P1 94.0(3) . . ?
C33 Al1B P1B 84.3(11) . . ?
C33 Al1B C34 101.1(14) . . ?
C34 Al1B P1B 116.4(13) . . ?
C152 Al1B P1B 102.3(18) . . ?
C152 Al1B C33 124.9(19) . . ?
C152 Al1B C34 122(2) . . ?
C49 Al2 P2 87.51(17) . . ?
C49 Al2 C50 119.6(3) . . ?
C49 Al2 C57 108.1(3) . . ?
C50 Al2 P2 95.8(2) . . ?
C57 Al2 P2 121.0(2) . . ?
C57 Al2 C50 120.3(3) . . ?
C49 Al2B P2B 94.5(5) . . ?
C159 Al2B P2B 99.6(11) . . ?
C159 Al2B C49 107.4(11) . . ?
C166 Al2B P2B 124.3(12) . . ?
C166 Al2B C49 112.4(13) . . ?
C166 Al2B C159 115.8(16) . . ?
C65 Al3 P3 88.93(14) . . ?
C65 Al3 C66 110.3(2) . . ?
C65 Al3 C73 122.2(2) . . ?
C66 Al3 P3 117.07(18) . . ?
C66 Al3 C73 111.6(2) . . ?
C73 Al3 P3 105.07(16) . . ?
C81 Al4 P4 90.69(13) . . ?
C81 Al4 C82 118.44(19) . . ?
C81 Al4 C89 108.35(18) . . ?
C82 Al4 P4 95.05(14) . . ?
C89 Al4 P4 119.33(13) . . ?
C89 Al4 C82 120.83(18) . . ?
C97 Al5 P5 89.64(14) . . ?
C97 Al5 C98 109.99(18) . . ?
C97 Al5 C105 122.55(18) . . ?
C98 Al5 P5 117.29(14) . . ?
C98 Al5 C105 117.22(18) . . ?
C105 Al5 P5 96.01(13) . . ?
C113 Al6 P6 89.27(14) . . ?
C113 Al6 C174 112.0(15) . . ?
C114 Al6 P6 95.3(4) . . ?
C114 Al6 C113 121.8(3) . . ?
C114 Al6 C121 118.4(4) . . ?
C121 Al6 P6 119.98(15) . . ?
C121 Al6 C113 108.3(2) . . ?
C121 Al6 C174 125.3(19) . . ?
C174 Al6 P6 96(2) . . ?
C2 C1 H1 109.9 . . ?
C9 C1 H1 109.9 . . ?
C9 C1 C2 108.0(3) . . ?
C16 C1 H1 109.9 . . ?
C16 C1 C2 109.7(3) . . ?
C16 C1 C9 109.4(3) . . ?
C3 C2 C1 104.2(3) . . ?
C3 C2 C22 111.4(3) . . ?
C3 C2 C23 113.4(3) . . ?
C22 C2 C1 102.7(3) . . ?
C22 C2 C23 110.5(3) . . ?
C23 C2 C1 114.0(3) . . ?
C4 C3 C2 127.9(4) . . ?
C4 C3 C8 120.1(4) . . ?
C8 C3 C2 112.0(4) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 C32 118.2(4) . . ?
C6 C5 C32 123.3(4) . . ?
C5 C6 C48 123.2(4) . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 C48 117.5(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C9 111.6(3) . . ?
C7 C8 C3 119.7(4) . . ?
C7 C8 C9 128.5(4) . . ?
C8 C9 C1 103.5(3) . . ?
C8 C9 C26 108.7(3) . . ?
C10 C9 C1 103.0(3) . . ?
C10 C9 C8 113.8(3) . . ?
C10 C9 C26 112.6(3) . . ?
C26 C9 C1 114.9(3) . . ?
C11 C10 C9 127.8(4) . . ?
C11 C10 C15 120.4(4) . . ?
C15 C10 C9 111.7(3) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 C64 119.1(4) . . ?
C13 C12 C64 122.7(4) . . ?
C12 C13 C80 123.4(4) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 C80 117.0(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C16 112.1(4) . . ?
C14 C15 C10 119.4(4) . . ?
C14 C15 C16 128.3(4) . . ?
C15 C16 C1 103.3(3) . . ?
C15 C16 C17 114.3(3) . . ?
C15 C16 C29 110.7(3) . . ?
C17 C16 C1 103.4(3) . . ?
C17 C16 C29 110.7(3) . . ?
C29 C16 C1 114.1(3) . . ?
C18 C17 C16 128.2(4) . . ?
C18 C17 C22 119.8(4) . . ?
C22 C17 C16 111.8(3) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 C96 119.4(4) . . ?
C20 C19 C96 121.2(4) . . ?
C19 C20 C112 124.3(4) . . ?
C21 C20 C19 118.0(4) . . ?
C21 C20 C112 117.7(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C2 112.2(3) . . ?
C21 C22 C2 128.2(4) . . ?
C21 C22 C17 119.4(4) . . ?
C2 C23 H23A 108.6 . . ?
C2 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C2 114.7(3) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 111.8(4) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C26 H26A 108.5 . . ?
C9 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C9 115.1(4) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.8(4) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 108.6 . . ?
C16 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C16 114.9(3) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 112.9(4) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C5 168.6(5) . . ?
C32 C33 Al1 156.4(5) . . ?
C32 C33 Al1B 165.5(10) . . ?
Si1 C34 Si2 115.4(3) . . ?
Si1 C34 Al1 117.4(3) . . ?
Si1 C34 Al1B 123.4(9) . . ?
Si1 C34 H34A 103.1 . . ?
Si1 C34 H34 104.1 . . ?
Si2 C34 Al1 110.0(3) . . ?
Si2 C34 Al1B 106.1(9) . . ?
Si2 C34 H34A 103.1 . . ?
Si2 C34 H34 104.1 . . ?
Al1 C34 H34 104.1 . . ?
Al1B C34 H34A 103.1 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 Si4 114.5(3) . . ?
Si3 C41 Al1 120.7(4) . . ?
Si3 C41 H41 100.1 . . ?
Si4 C41 Al1 115.7(3) . . ?
Si4 C41 H41 100.1 . . ?
Al1 C41 H41 100.1 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C6 166.9(5) . . ?
C48 C49 Al2 164.0(4) . . ?
C48 C49 Al2B 155.1(5) . . ?
Si5 C50 Si6 116.5(4) . . ?
Si5 C50 Al2 121.8(4) . . ?
Si5 C50 H50 100.3 . . ?
Si6 C50 Al2 112.3(3) . . ?
Si6 C50 H50 100.3 . . ?
Al2 C50 H50 100.3 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
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 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
Si6 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 . . ?
Si7 C57 Al2 111.1(4) . . ?
Si7 C57 H57 104.4 . . ?
Si8 C57 Si7 112.6(4) . . ?
Si8 C57 Al2 118.2(4) . . ?
Si8 C57 H57 104.4 . . ?
Al2 C57 H57 104.4 . . ?
Si7 C58 H58A 109.5 . . ?
Si7 C58 H58B 109.5 . . ?
Si7 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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 . . ?
Si7B C60 H60D 109.5 . . ?
Si7B C60 H60E 109.5 . . ?
Si7B C60 H60F 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
Si8 C61 H61A 109.5 . . ?
Si8 C61 H61B 109.5 . . ?
Si8 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 . . ?
Si8B C62 H62D 109.5 . . ?
Si8B C62 H62E 109.5 . . ?
Si8B C62 H62F 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H62D C62 H62E 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 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 . . ?
C65 C64 C12 171.0(4) . . ?
C64 C65 Al3 164.3(4) . . ?
Si9 C66 Al3 118.1(3) . . ?
Si9 C66 H66 104.2 . . ?
Si10 C66 Si9 113.9(3) . . ?
Si10 C66 Al3 110.6(3) . . ?
Si10 C66 H66 104.2 . . ?
Al3 C66 H66 104.2 . . ?
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 . . ?
Si9 C69 H69A 109.5 . . ?
Si9 C69 H69B 109.5 . . ?
Si9 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 . . ?
Si10 C72 H72A 109.5 . . ?
Si10 C72 H72B 109.5 . . ?
Si10 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si11 C73 Si30 132.7(5) . . ?
Si11 C73 Al3 120.7(2) . . ?
Si11 C73 H73A 91.4 . . ?
Si11 C73 H73 97.1 . . ?
Si12 C73 Si11 113.6(2) . . ?
Si12 C73 Al3 121.2(3) . . ?
Si12 C73 H73 97.1 . . ?
Si30 C73 Al3 106.4(5) . . ?
Si30 C73 H73A 91.4 . . ?
Al3 C73 H73A 91.4 . . ?
Al3 C73 H73 97.1 . . ?
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 . . ?
Si11 C76 H76A 109.5 . . ?
Si11 C76 H76B 109.5 . . ?
Si11 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 . . ?
Si12 C79 H79A 109.5 . . ?
Si12 C79 H79B 109.5 . . ?
Si12 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C13 167.5(4) . . ?
C80 C81 Al4 163.2(4) . . ?
Si13 C82 Al4 120.9(2) . . ?
Si13 C82 H82 100.0 . . ?
Si14 C82 Si13 116.2(2) . . ?
Si14 C82 Al4 114.0(2) . . ?
Si14 C82 H82 100.0 . . ?
Al4 C82 H82 100.0 . . ?
Si13 C83 H83A 109.5 . . ?
Si13 C83 H83B 109.5 . . ?
Si13 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si13 C84 H84A 109.5 . . ?
Si13 C84 H84B 109.5 . . ?
Si13 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si13 C85 H85A 109.5 . . ?
Si13 C85 H85B 109.5 . . ?
Si13 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si14 C86 H86A 109.5 . . ?
Si14 C86 H86B 109.5 . . ?
Si14 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si14 C87 H87A 109.5 . . ?
Si14 C87 H87B 109.5 . . ?
Si14 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si14 C88 H88A 109.5 . . ?
Si14 C88 H88B 109.5 . . ?
Si14 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si15 C89 Al4 111.1(2) . . ?
Si15 C89 H89 104.8 . . ?
Si16 C89 Si15 113.2(2) . . ?
Si16 C89 Al4 116.9(2) . . ?
Si16 C89 H89 104.8 . . ?
Al4 C89 H89 104.8 . . ?
Si15 C90 H90A 109.5 . . ?
Si15 C90 H90B 109.5 . . ?
Si15 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si15 C91 H91A 109.5 . . ?
Si15 C91 H91B 109.5 . . ?
Si15 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si15 C92 H92A 109.5 . . ?
Si15 C92 H92B 109.5 . . ?
Si15 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si16 C93 H93A 109.5 . . ?
Si16 C93 H93B 109.5 . . ?
Si16 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si16 C94 H94A 109.5 . . ?
Si16 C94 H94B 109.5 . . ?
Si16 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si16 C95 H95A 109.5 . . ?
Si16 C95 H95B 109.5 . . ?
Si16 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C19 168.7(4) . . ?
C96 C97 Al5 163.4(4) . . ?
Si17 C98 Si18 115.7(2) . . ?
Si17 C98 Al5 117.7(2) . . ?
Si17 C98 H98 104.3 . . ?
Si18 C98 Al5 108.8(2) . . ?
Si18 C98 H98 104.3 . . ?
Al5 C98 H98 104.3 . . ?
Si17 C99 H99A 109.5 . . ?
Si17 C99 H99B 109.5 . . ?
Si17 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si17 C100 H10A 109.5 . . ?
Si17 C100 H10B 109.5 . . ?
Si17 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Si17 C101 H10M 109.5 . . ?
Si17 C101 H10N 109.5 . . ?
Si17 C101 H10O 109.5 . . ?
H10M C101 H10N 109.5 . . ?
H10M C101 H10O 109.5 . . ?
H10N C101 H10O 109.5 . . ?
Si18 C102 H10G 109.5 . . ?
Si18 C102 H10H 109.5 . . ?
Si18 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
Si18 C103 H10P 109.5 . . ?
Si18 C103 H10Q 109.5 . . ?
Si18 C103 H10R 109.5 . . ?
H10P C103 H10Q 109.5 . . ?
H10P C103 H10R 109.5 . . ?
H10Q C103 H10R 109.5 . . ?
Si18 C104 H10Y 109.5 . . ?
Si18 C104 HR 109.5 . . ?
Si18 C104 HS 109.5 . . ?
H10Y C104 HR 109.5 . . ?
H10Y C104 HS 109.5 . . ?
HR C104 HS 109.5 . . ?
Si19 C105 Al5 119.9(2) . . ?
Si19 C105 H105 100.8 . . ?
Si20 C105 Si19 113.9(2) . . ?
Si20 C105 Al5 115.9(2) . . ?
Si20 C105 H105 100.8 . . ?
Al5 C105 H105 100.8 . . ?
Si19 C106 H10S 109.5 . . ?
Si19 C106 H10T 109.5 . . ?
Si19 C106 H10U 109.5 . . ?
H10S C106 H10T 109.5 . . ?
H10S C106 H10U 109.5 . . ?
H10T C106 H10U 109.5 . . ?
Si19 C107 H10J 109.5 . . ?
Si19 C107 H10K 109.5 . . ?
Si19 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
Si19 C108 H10V 109.5 . . ?
Si19 C108 H10W 109.5 . . ?
Si19 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
Si20 C109 H10D 109.5 . . ?
Si20 C109 H10E 109.5 . . ?
Si20 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
Si20 C110 H11J 109.5 . . ?
Si20 C110 H11K 109.5 . . ?
Si20 C110 H11L 109.5 . . ?
H11J C110 H11K 109.5 . . ?
H11J C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
Si20 C111 H11D 109.5 . . ?
Si20 C111 H11E 109.5 . . ?
Si20 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C20 166.1(5) . . ?
C112 C113 Al6 160.3(4) . . ?
Si21 C114 Al6 122.1(6) . . ?
Si21 C114 H114 100.2 . . ?
Si22 C114 Si21 113.2(7) . . ?
Si22 C114 Al6 115.5(4) . . ?
Si22 C114 H114 100.2 . . ?
Al6 C114 H114 100.2 . . ?
Si21 C115 H11G 109.5 . . ?
Si21 C115 H11H 109.5 . . ?
Si21 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
Si21 C116 H11M 109.5 . . ?
Si21 C116 H11N 109.5 . . ?
Si21 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
Si21 C117 H11A 109.5 . . ?
Si21 C117 H11B 109.5 . . ?
Si21 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
Si22 C118 H11P 109.5 . . ?
Si22 C118 H11Q 109.5 . . ?
Si22 C118 H11R 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
Si22 C119 H11S 109.5 . . ?
Si22 C119 H11T 109.5 . . ?
Si22 C119 H11U 109.5 . . ?
H11S C119 H11T 109.5 . . ?
H11S C119 H11U 109.5 . . ?
H11T C119 H11U 109.5 . . ?
Si22 C120 H12M 109.5 . . ?
Si22 C120 H12N 109.5 . . ?
Si22 C120 H12O 109.5 . . ?
H12M C120 H12N 109.5 . . ?
H12M C120 H12O 109.5 . . ?
H12N C120 H12O 109.5 . . ?
Si23 C121 Al6 111.7(2) . . ?
Si23 C121 H121 104.1 . . ?
Si24 C121 Si23 113.4(2) . . ?
Si24 C121 Al6 117.6(2) . . ?
Si24 C121 H121 104.1 . . ?
Al6 C121 H121 104.1 . . ?
Si23 C122 H12P 109.5 . . ?
Si23 C122 H12Q 109.5 . . ?
Si23 C122 H12R 109.5 . . ?
H12P C122 H12Q 109.5 . . ?
H12P C122 H12R 109.5 . . ?
H12Q C122 H12R 109.5 . . ?
Si23 C123 H12G 109.5 . . ?
Si23 C123 H12H 109.5 . . ?
Si23 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si23 C124 H12S 109.5 . . ?
Si23 C124 H12T 109.5 . . ?
Si23 C124 H12U 109.5 . . ?
H12S C124 H12T 109.5 . . ?
H12S C124 H12U 109.5 . . ?
H12T C124 H12U 109.5 . . ?
Si24 C125 H12D 109.5 . . ?
Si24 C125 H12E 109.5 . . ?
Si24 C125 H12F 109.5 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
Si24 C126 H12V 109.5 . . ?
Si24 C126 H12W 109.5 . . ?
Si24 C126 H12X 109.5 . . ?
H12V C126 H12W 109.5 . . ?
H12V C126 H12X 109.5 . . ?
H12W C126 H12X 109.5 . . ?
Si24 C127 H12J 109.5 . . ?
Si24 C127 H12K 109.5 . . ?
Si24 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
P1 C128 H 109.5 . . ?
P1 C128 H12Y 109.5 . . ?
P1 C128 HA 109.5 . . ?
P1B C128 HB 109.5 . . ?
P1B C128 HC 109.5 . . ?
P1B C128 HD 109.5 . . ?
H C128 H12Y 109.5 . . ?
H C128 HA 109.5 . . ?
H12Y C128 HA 109.5 . . ?
HB C128 HC 109.5 . . ?
HB C128 HD 109.5 . . ?
HC C128 HD 109.5 . . ?
P1 C129 H12A 109.5 . . ?
P1 C129 H12B 109.5 . . ?
P1 C129 H12C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
P1 C130 Si25 123.9(3) . . ?
P1 C130 H13O 106.4 . . ?
P1 C130 H13P 106.4 . . ?
P1B C130 Si28 140.5(7) . . ?
P1B C130 H13Q 101.9 . . ?
P1B C130 H13R 101.9 . . ?
Si25 C130 H13O 106.4 . . ?
Si25 C130 H13P 106.4 . . ?
Si28 C130 H13Q 101.9 . . ?
Si28 C130 H13R 101.9 . . ?
H13O C130 H13P 106.4 . . ?
H13Q C130 H13R 104.7 . . ?
Si25 C131 H13F 109.5 . . ?
Si25 C131 H13G 109.5 . . ?
Si25 C131 H13H 109.5 . . ?
H13F C131 H13G 109.5 . . ?
H13F C131 H13H 109.5 . . ?
H13G C131 H13H 109.5 . . ?
Si25 C132 H13S 109.5 . . ?
Si25 C132 H13T 109.5 . . ?
Si25 C132 H13U 109.5 . . ?
H13S C132 H13T 109.5 . . ?
H13S C132 H13U 109.5 . . ?
H13T C132 H13U 109.5 . . ?
P2 C133 Si25 127.0(4) . . ?
P2 C133 H13D 105.6 . . ?
P2 C133 H13E 105.6 . . ?
Si25 C133 H13D 105.6 . . ?
Si25 C133 H13E 105.6 . . ?
H13D C133 H13E 106.1 . . ?
P2 C134 H13V 109.5 . . ?
P2 C134 H13W 109.5 . . ?
P2 C134 H13X 109.5 . . ?
H13V C134 H13W 109.5 . . ?
H13V C134 H13X 109.5 . . ?
H13W C134 H13X 109.5 . . ?
P2 C135 H13I 109.5 . . ?
P2 C135 H13J 109.5 . . ?
P2 C135 H13K 109.5 . . ?
H13I C135 H13J 109.5 . . ?
H13I C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
P3 C136 H13Y 109.5 . . ?
P3 C136 HE 109.5 . . ?
P3 C136 HF 109.5 . . ?
H13Y C136 HE 109.5 . . ?
H13Y C136 HF 109.5 . . ?
HE C136 HF 109.5 . . ?
P3 C137 H13A 109.5 . . ?
P3 C137 H13B 109.5 . . ?
P3 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
P3 C138 Si26 125.1(3) . . ?
P3 C138 H13Z 106.0 . . ?
P3 C138 HG 106.0 . . ?
Si26 C138 H13Z 106.0 . . ?
Si26 C138 HG 106.0 . . ?
H13Z C138 HG 106.3 . . ?
Si26 C139 H13L 109.5 . . ?
Si26 C139 H13M 109.5 . . ?
Si26 C139 H13N 109.5 . . ?
H13L C139 H13M 109.5 . . ?
H13L C139 H13N 109.5 . . ?
H13M C139 H13N 109.5 . . ?
Si26 C140 H14P 109.5 . . ?
Si26 C140 H14Q 109.5 . . ?
Si26 C140 H14R 109.5 . . ?
H14P C140 H14Q 109.5 . . ?
H14P C140 H14R 109.5 . . ?
H14Q C140 H14R 109.5 . . ?
P4 C141 Si26 125.4(3) . . ?
P4 C141 H14D 106.0 . . ?
P4 C141 H14E 106.0 . . ?
Si26 C141 H14D 106.0 . . ?
Si26 C141 H14E 106.0 . . ?
H14D C141 H14E 106.3 . . ?
P4 C142 H14S 109.5 . . ?
P4 C142 H14T 109.5 . . ?
P4 C142 H14U 109.5 . . ?
H14S C142 H14T 109.5 . . ?
H14S C142 H14U 109.5 . . ?
H14T C142 H14U 109.5 . . ?
P4 C143 H14J 109.5 . . ?
P4 C143 H14K 109.5 . . ?
P4 C143 H14L 109.5 . . ?
H14J C143 H14K 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
P5 C144 H14V 109.5 . . ?
P5 C144 H14W 109.5 . . ?
P5 C144 H14X 109.5 . . ?
H14V C144 H14W 109.5 . . ?
H14V C144 H14X 109.5 . . ?
H14W C144 H14X 109.5 . . ?
P5 C145 H14A 109.5 . . ?
P5 C145 H14B 109.5 . . ?
P5 C145 H14C 109.5 . . ?
H14A C145 H14B 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
P5 C146 Si27 123.5(3) . . ?
P5 C146 Si31 136.3(8) . . ?
P5 C146 HH 103.1 . . ?
P5 C146 HI 103.1 . . ?
P5 C146 H14Y 106.5 . . ?
P5 C146 HJ 106.5 . . ?
Si27 C146 H14Y 106.5 . . ?
Si27 C146 HJ 106.5 . . ?
Si31 C146 HH 103.1 . . ?
Si31 C146 HI 103.1 . . ?
HH C146 HI 105.1 . . ?
H14Y C146 HJ 106.5 . . ?
Si27 C147 H14M 109.5 . . ?
Si27 C147 H14N 109.5 . . ?
Si27 C147 H14O 109.5 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
Si27 C148 H14Z 109.5 . . ?
Si27 C148 HK 109.5 . . ?
Si27 C148 HL 109.5 . . ?
H14Z C148 HK 109.5 . . ?
H14Z C148 HL 109.5 . . ?
HK C148 HL 109.5 . . ?
P6 C149 Si27 129.1(3) . . ?
P6 C149 H14H 108.9 . . ?
P6 C149 H14I 108.9 . . ?
P6 C149 H14F 105.0 . . ?
P6 C149 H14G 105.0 . . ?
Si27 C149 H14F 105.0 . . ?
Si27 C149 H14G 105.0 . . ?
Si31 C149 P6 113.4(10) . . ?
Si31 C149 H14H 108.9 . . ?
Si31 C149 H14I 108.9 . . ?
H14H C149 H14I 107.7 . . ?
H14F C149 H14G 105.9 . . ?
P6 C150 H15P 109.5 . . ?
P6 C150 H15Q 109.5 . . ?
P6 C150 H15R 109.5 . . ?
H15P C150 H15Q 109.5 . . ?
H15P C150 H15R 109.5 . . ?
H15Q C150 H15R 109.5 . . ?
P6 C151 H15M 109.5 . . ?
P6 C151 H15N 109.5 . . ?
P6 C151 H15O 109.5 . . ?
H15M C151 H15N 109.5 . . ?
H15M C151 H15O 109.5 . . ?
H15N C151 H15O 109.5 . . ?
Si3B C152 Si4B 119(2) . . ?
Si3B C152 Al1B 127(2) . . ?
Si3B C152 H152 92.2 . . ?
Si4B C152 Al1B 112.9(19) . . ?
Si4B C152 H152 92.2 . . ?
Al1B C152 H152 92.2 . . ?
Si3B C153 H15A 109.5 . . ?
Si3B C153 H15B 109.5 . . ?
Si3B C153 H15C 109.5 . . ?
H15A C153 H15B 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
Si3B C154 H15G 109.5 . . ?
Si3B C154 H15H 109.5 . . ?
Si3B C154 H15I 109.5 . . ?
H15G C154 H15H 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
Si3B C155 H15V 109.5 . . ?
Si3B C155 H15W 109.5 . . ?
Si3B C155 H15X 109.5 . . ?
H15V C155 H15W 109.5 . . ?
H15V C155 H15X 109.5 . . ?
H15W C155 H15X 109.5 . . ?
Si4B C156 H15S 109.5 . . ?
Si4B C156 H15T 109.5 . . ?
Si4B C156 H15U 109.5 . . ?
H15S C156 H15T 109.5 . . ?
H15S C156 H15U 109.5 . . ?
H15T C156 H15U 109.5 . . ?
Si4B C157 H15D 109.5 . . ?
Si4B C157 H15E 109.5 . . ?
Si4B C157 H15F 109.5 . . ?
H15D C157 H15E 109.5 . . ?
H15D C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
Si4B C158 H15J 109.5 . . ?
Si4B C158 H15K 109.5 . . ?
Si4B C158 H15L 109.5 . . ?
H15J C158 H15K 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
Si5B C159 Si6B 117.1(19) . . ?
Si5B C159 Al2B 124(2) . . ?
Si5B C159 H159 97.2 . . ?
Si6B C159 Al2B 114.5(17) . . ?
Si6B C159 H159 97.2 . . ?
Al2B C159 H159 97.2 . . ?
Si5B C160 H16G 109.5 . . ?
Si5B C160 H16H 109.5 . . ?
Si5B C160 H16I 109.5 . . ?
H16G C160 H16H 109.5 . . ?
H16G C160 H16I 109.5 . . ?
H16H C160 H16I 109.5 . . ?
Si5B C161 H16J 109.5 . . ?
Si5B C161 H16K 109.5 . . ?
Si5B C161 H16L 109.5 . . ?
H16J C161 H16K 109.5 . . ?
H16J C161 H16L 109.5 . . ?
H16K C161 H16L 109.5 . . ?
Si5B C162 H16V 109.5 . . ?
Si5B C162 H16W 109.5 . . ?
Si5B C162 H16X 109.5 . . ?
H16V C162 H16W 109.5 . . ?
H16V C162 H16X 109.5 . . ?
H16W C162 H16X 109.5 . . ?
Si6B C163 H16S 109.5 . . ?
Si6B C163 H16T 109.5 . . ?
Si6B C163 H16U 109.5 . . ?
H16S C163 H16T 109.5 . . ?
H16S C163 H16U 109.5 . . ?
H16T C163 H16U 109.5 . . ?
Si6B C164 H16D 109.5 . . ?
Si6B C164 H16E 109.5 . . ?
Si6B C164 H16F 109.5 . . ?
H16D C164 H16E 109.5 . . ?
H16D C164 H16F 109.5 . . ?
H16E C164 H16F 109.5 . . ?
Si6B C165 H16A 109.5 . . ?
Si6B C165 H16B 109.5 . . ?
Si6B C165 H16C 109.5 . . ?
H16A C165 H16B 109.5 . . ?
H16A C165 H16C 109.5 . . ?
H16B C165 H16C 109.5 . . ?
Si7B C166 Al2B 114(2) . . ?
Si7B C166 H166 104.4 . . ?
Si8B C166 Si7B 113(2) . . ?
Si8B C166 Al2B 115(2) . . ?
Si8B C166 H166 104.4 . . ?
Al2B C166 H166 104.4 . . ?
Si7B C167 H16Y 109.5 . . ?
Si7B C167 HM 109.5 . . ?
Si7B C167 HN 109.5 . . ?
H16Y C167 HM 109.5 . . ?
H16Y C167 HN 109.5 . . ?
HM C167 HN 109.5 . . ?
Si7B C168 H16M 109.5 . . ?
Si7B C168 H16N 109.5 . . ?
Si7B C168 H16O 109.5 . . ?
H16M C168 H16N 109.5 . . ?
H16M C168 H16O 109.5 . . ?
H16N C168 H16O 109.5 . . ?
Si8B C169 H16P 109.5 . . ?
Si8B C169 H16Q 109.5 . . ?
Si8B C169 H16R 109.5 . . ?
H16P C169 H16Q 109.5 . . ?
H16P C169 H16R 109.5 . . ?
H16Q C169 H16R 109.5 . . ?
Si8B C170 H17Y 109.5 . . ?
Si8B C170 HP 109.5 . . ?
Si8B C170 HQ 109.5 . . ?
H17Y C170 HP 109.5 . . ?
H17Y C170 HQ 109.5 . . ?
HP C170 HQ 109.5 . . ?
Si30 C171 H17M 109.5 . . ?
Si30 C171 H17N 109.5 . . ?
Si30 C171 H17O 109.5 . . ?
H17M C171 H17N 109.5 . . ?
H17M C171 H17O 109.5 . . ?
H17N C171 H17O 109.5 . . ?
Si30 C172 H17S 109.5 . . ?
Si30 C172 H17T 109.5 . . ?
Si30 C172 H17U 109.5 . . ?
H17S C172 H17T 109.5 . . ?
H17S C172 H17U 109.5 . . ?
H17T C172 H17U 109.5 . . ?
Si30 C173 H17P 109.5 . . ?
Si30 C173 H17Q 109.5 . . ?
Si30 C173 H17R 109.5 . . ?
H17P C173 H17Q 109.5 . . ?
H17P C173 H17R 109.5 . . ?
H17Q C173 H17R 109.5 . . ?
Si29 C174 Al6 122(3) . . ?
Si29 C174 H174 98.5 . . ?
Si32 C174 Si29 124(4) . . ?
Si32 C174 Al6 108(3) . . ?
Si32 C174 H174 98.5 . . ?
Al6 C174 H174 98.5 . . ?
Si29 C175 H17J 109.5 . . ?
Si29 C175 H17K 109.5 . . ?
Si29 C175 H17L 109.5 . . ?
H17J C175 H17K 109.5 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
Si29 C176 H17G 109.5 . . ?
Si29 C176 H17H 109.5 . . ?
Si29 C176 H17I 109.5 . . ?
H17G C176 H17H 109.5 . . ?
H17G C176 H17I 109.5 . . ?
H17H C176 H17I 109.5 . . ?
Si29 C177 H17V 109.5 . . ?
Si29 C177 H17W 109.5 . . ?
Si29 C177 H17X 109.5 . . ?
H17V C177 H17W 109.5 . . ?
H17V C177 H17X 109.5 . . ?
H17W C177 H17X 109.5 . . ?
Si32 C178 H17D 109.5 . . ?
Si32 C178 H17E 109.5 . . ?
Si32 C178 H17F 109.5 . . ?
H17D C178 H17E 109.5 . . ?
H17D C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
Si32 C179 H17A 109.5 . . ?
Si32 C179 H17B 109.5 . . ?
Si32 C179 H17C 109.5 . . ?
H17A C179 H17B 109.5 . . ?
H17A C179 H17C 109.5 . . ?
H17B C179 H17C 109.5 . . ?
Si32 C180 H18A 109.5 . . ?
Si32 C180 H18B 109.5 . . ?
Si32 C180 H18C 109.5 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
P1B C181 H18J 109.5 . . ?
P1B C181 H18K 109.5 . . ?
P1B C181 H18L 109.5 . . ?
H18J C181 H18K 109.5 . . ?
H18J C181 H18L 109.5 . . ?
H18K C181 H18L 109.5 . . ?
Si28 C182 H18X 109.5 . . ?
Si28 C182 H18Y 109.5 . . ?
Si28 C182 HO 109.5 . . ?
H18X C182 H18Y 109.5 . . ?
H18X C182 HO 109.5 . . ?
H18Y C182 HO 109.5 . . ?
Si28 C183 H18R 109.5 . . ?
Si28 C183 H18S 109.5 . . ?
Si28 C183 H18T 109.5 . . ?
H18R C183 H18S 109.5 . . ?
H18R C183 H18T 109.5 . . ?
H18S C183 H18T 109.5 . . ?
P2B C184 Si28 129(2) . . ?
P2B C184 H18P 105.0 . . ?
P2B C184 H18Q 105.0 . . ?
Si28 C184 H18P 105.0 . . ?
Si28 C184 H18Q 105.0 . . ?
H18P C184 H18Q 105.9 . . ?
P2B C185 H18U 109.5 . . ?
P2B C185 H18V 109.5 . . ?
P2B C185 H18W 109.5 . . ?
H18U C185 H18V 109.5 . . ?
H18U C185 H18W 109.5 . . ?
H18V C185 H18W 109.5 . . ?
P2B C186 H18G 109.5 . . ?
P2B C186 H18H 109.5 . . ?
P2B C186 H18I 109.5 . . ?
H18G C186 H18H 109.5 . . ?
H18G C186 H18I 109.5 . . ?
H18H C186 H18I 109.5 . . ?
Si31 C187 H18M 109.5 . . ?
Si31 C187 H18N 109.5 . . ?
Si31 C187 H18O 109.5 . . ?
H18M C187 H18N 109.5 . . ?
H18M C187 H18O 109.5 . . ?
H18N C187 H18O 109.5 . . ?
Si31 C188 H18D 109.5 . . ?
Si31 C188 H18E 109.5 . . ?
Si31 C188 H18F 109.5 . . ?
H18D C188 H18E 109.5 . . ?
H18D C188 H18F 109.5 . . ?
H18E C188 H18F 109.5 . . ?

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 P1 C130 Si25 168.0(4) . . . . ?
Al1B P1B C130 Si28 154.5(11) . . . . ?
Al2 P2 C133 Si25 -149.1(4) . . . . ?
Al2B P2B C184 Si28 -143(2) . . . . ?
Al3 P3 C138 Si26 170.4(3) . . . . ?
Al4 P4 C141 Si26 -146.6(3) . . . . ?
Al5 P5 C146 Si27 159.2(3) . . . . ?
Al5 P5 C146 Si31 145.6(12) . . . . ?
Al6 P6 C149 Si27 -138.2(3) . . . . ?
Al6 P6 C149 Si31 -145.3(8) . . . . ?
C1 C2 C3 C4 -172.7(4) . . . . ?
C1 C2 C3 C8 4.9(4) . . . . ?
C1 C2 C22 C17 4.5(4) . . . . ?
C1 C2 C22 C21 179.6(4) . . . . ?
C1 C2 C23 C24 61.1(5) . . . . ?
C1 C9 C10 C11 -169.7(4) . . . . ?
C1 C9 C10 C15 7.0(4) . . . . ?
C1 C9 C26 C27 62.4(5) . . . . ?
C1 C16 C17 C18 -171.8(4) . . . . ?
C1 C16 C17 C22 3.1(4) . . . . ?
C1 C16 C29 C30 62.3(5) . . . . ?
C2 C1 C9 C8 -5.2(4) . . . . ?
C2 C1 C9 C10 -123.9(3) . . . . ?
C2 C1 C9 C26 113.2(4) . . . . ?
C2 C1 C16 C15 119.1(3) . . . . ?
C2 C1 C16 C17 -0.2(4) . . . . ?
C2 C1 C16 C29 -120.6(4) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C2 C3 C8 C7 175.2(4) . . . . ?
C2 C3 C8 C9 -8.8(5) . . . . ?
C2 C23 C24 C25 176.5(4) . . . . ?
C3 C2 C22 C17 115.4(4) . . . . ?
C3 C2 C22 C21 -69.4(5) . . . . ?
C3 C2 C23 C24 -57.9(5) . . . . ?
C3 C4 C5 C6 6.1(6) . . . . ?
C3 C4 C5 C32 -168.5(4) . . . . ?
C3 C8 C9 C1 8.5(4) . . . . ?
C3 C8 C9 C10 119.5(4) . . . . ?
C3 C8 C9 C26 -114.1(4) . . . . ?
C4 C3 C8 C7 -7.0(6) . . . . ?
C4 C3 C8 C9 169.1(4) . . . . ?
C4 C5 C6 C7 -9.2(6) . . . . ?
C4 C5 C6 C48 169.3(4) . . . . ?
C4 C5 C32 C33 45(2) . . . . ?
C5 C6 C7 C8 4.3(6) . . . . ?
C5 C6 C48 C49 -143(2) . . . . ?
C5 C32 C33 Al1 34(3) . . . . ?
C5 C32 C33 Al1B 41(5) . . . . ?
C6 C5 C32 C33 -129(2) . . . . ?
C6 C7 C8 C3 3.8(6) . . . . ?
C6 C7 C8 C9 -171.5(4) . . . . ?
C6 C48 C49 Al2 12(4) . . . . ?
C6 C48 C49 Al2B 56(3) . . . . ?
C7 C6 C48 C49 35(2) . . . . ?
C7 C8 C9 C1 -175.9(4) . . . . ?
C7 C8 C9 C10 -64.9(5) . . . . ?
C7 C8 C9 C26 61.5(5) . . . . ?
C8 C3 C4 C5 1.9(6) . . . . ?
C8 C9 C10 C11 79.0(5) . . . . ?
C8 C9 C10 C15 -104.3(4) . . . . ?
C8 C9 C26 C27 177.7(4) . . . . ?
C9 C1 C2 C3 0.6(4) . . . . ?
C9 C1 C2 C22 116.9(3) . . . . ?
C9 C1 C2 C23 -123.6(4) . . . . ?
C9 C1 C16 C15 0.7(4) . . . . ?
C9 C1 C16 C17 -118.6(3) . . . . ?
C9 C1 C16 C29 121.0(4) . . . . ?
C9 C10 C11 C12 177.9(4) . . . . ?
C9 C10 C15 C14 177.6(3) . . . . ?
C9 C10 C15 C16 -7.1(5) . . . . ?
C9 C26 C27 C28 -177.9(4) . . . . ?
C10 C9 C26 C27 -55.2(5) . . . . ?
C10 C11 C12 C13 4.7(6) . . . . ?
C10 C11 C12 C64 -170.6(4) . . . . ?
C10 C15 C16 C1 3.8(4) . . . . ?
C10 C15 C16 C17 115.4(4) . . . . ?
C10 C15 C16 C29 -118.7(4) . . . . ?
C11 C10 C15 C14 -5.4(6) . . . . ?
C11 C10 C15 C16 169.9(4) . . . . ?
C11 C12 C13 C14 -6.9(6) . . . . ?
C11 C12 C13 C80 171.9(4) . . . . ?
C12 C13 C14 C15 3.0(6) . . . . ?
C12 C13 C80 C81 -151.9(19) . . . . ?
C13 C14 C15 C10 3.1(6) . . . . ?
C13 C14 C15 C16 -171.3(4) . . . . ?
C13 C80 C81 Al4 24(3) . . . . ?
C14 C13 C80 C81 27(2) . . . . ?
C14 C15 C16 C1 178.6(4) . . . . ?
C14 C15 C16 C17 -69.9(5) . . . . ?
C14 C15 C16 C29 56.0(5) . . . . ?
C15 C10 C11 C12 1.4(6) . . . . ?
C15 C16 C17 C18 76.7(5) . . . . ?
C15 C16 C17 C22 -108.4(4) . . . . ?
C15 C16 C29 C30 178.3(4) . . . . ?
C16 C1 C2 C3 -118.7(3) . . . . ?
C16 C1 C2 C22 -2.4(4) . . . . ?
C16 C1 C2 C23 117.2(4) . . . . ?
C16 C1 C9 C8 114.3(3) . . . . ?
C16 C1 C9 C10 -4.5(4) . . . . ?
C16 C1 C9 C26 -127.4(4) . . . . ?
C16 C17 C18 C19 174.9(4) . . . . ?
C16 C17 C22 C2 -5.0(5) . . . . ?
C16 C17 C22 C21 179.4(3) . . . . ?
C16 C29 C30 C31 177.7(4) . . . . ?
C17 C16 C29 C30 -53.9(5) . . . . ?
C17 C18 C19 C20 7.0(6) . . . . ?
C17 C18 C19 C96 -166.1(4) . . . . ?
C18 C17 C22 C2 170.4(3) . . . . ?
C18 C17 C22 C21 -5.2(6) . . . . ?
C18 C19 C20 C21 -9.3(6) . . . . ?
C18 C19 C20 C112 167.8(4) . . . . ?
C18 C19 C96 C97 50(2) . . . . ?
C19 C20 C21 C22 4.6(6) . . . . ?
C19 C20 C112 C113 -134.6(19) . . . . ?
C19 C96 C97 Al5 31(3) . . . . ?
C20 C19 C96 C97 -123(2) . . . . ?
C20 C21 C22 C2 -172.2(4) . . . . ?
C20 C21 C22 C17 2.6(6) . . . . ?
C20 C112 C113 Al6 28(3) . . . . ?
C21 C20 C112 C113 42(2) . . . . ?
C22 C2 C3 C4 77.3(5) . . . . ?
C22 C2 C3 C8 -105.1(4) . . . . ?
C22 C2 C23 C24 176.1(4) . . . . ?
C22 C17 C18 C19 0.3(6) . . . . ?
C23 C2 C3 C4 -48.2(6) . . . . ?
C23 C2 C3 C8 129.4(4) . . . . ?
C23 C2 C22 C17 -117.5(4) . . . . ?
C23 C2 C22 C21 57.7(5) . . . . ?
C26 C9 C10 C11 -45.3(6) . . . . ?
C26 C9 C10 C15 131.4(4) . . . . ?
C29 C16 C17 C18 -49.2(5) . . . . ?
C29 C16 C17 C22 125.8(4) . . . . ?
C32 C5 C6 C7 165.1(4) . . . . ?
C32 C5 C6 C48 -16.4(7) . . . . ?
C35 Si1 C34 Si2 -157.5(3) . . . . ?
C35 Si1 C34 Al1 70.3(4) . . . . ?
C35 Si1 C34 Al1B 69.5(10) . . . . ?
C36 Si1 C34 Si2 80.3(4) . . . . ?
C36 Si1 C34 Al1 -51.9(4) . . . . ?
C36 Si1 C34 Al1B -52.6(10) . . . . ?
C37 Si1 C34 Si2 -40.3(4) . . . . ?
C37 Si1 C34 Al1 -172.5(4) . . . . ?
C37 Si1 C34 Al1B -173.2(10) . . . . ?
C38 Si2 C34 Si1 -46.7(4) . . . . ?
C38 Si2 C34 Al1 88.9(4) . . . . ?
C38 Si2 C34 Al1B 93.8(9) . . . . ?
C39 Si2 C34 Si1 -163.8(3) . . . . ?
C39 Si2 C34 Al1 -28.2(4) . . . . ?
C39 Si2 C34 Al1B -23.3(9) . . . . ?
C40 Si2 C34 Si1 77.4(4) . . . . ?
C40 Si2 C34 Al1 -147.0(4) . . . . ?
C40 Si2 C34 Al1B -142.2(9) . . . . ?
C42 Si3 C41 Si4 -161.4(4) . . . . ?
C42 Si3 C41 Al1 -15.8(6) . . . . ?
C43 Si3 C41 Si4 -35.3(6) . . . . ?
C43 Si3 C41 Al1 110.2(6) . . . . ?
C44 Si3 C41 Si4 83.5(5) . . . . ?
C44 Si3 C41 Al1 -131.0(5) . . . . ?
C45 Si4 C41 Si3 70.7(6) . . . . ?
C45 Si4 C41 Al1 -76.6(6) . . . . ?
C46 Si4 C41 Si3 -50.3(5) . . . . ?
C46 Si4 C41 Al1 162.4(4) . . . . ?
C47 Si4 C41 Si3 -166.7(4) . . . . ?
C47 Si4 C41 Al1 46.0(5) . . . . ?
C48 C6 C7 C8 -174.2(4) . . . . ?
C51 Si5 C50 Si6 -168.8(4) . . . . ?
C51 Si5 C50 Al2 -24.9(6) . . . . ?
C52 Si5 C50 Si6 74.7(5) . . . . ?
C52 Si5 C50 Al2 -141.4(5) . . . . ?
C53 Si5 C50 Si6 -47.9(6) . . . . ?
C53 Si5 C50 Al2 96.0(6) . . . . ?
C54 Si6 C50 Si5 -44.2(5) . . . . ?
C54 Si6 C50 Al2 168.5(4) . . . . ?
C55 Si6 C50 Si5 77.6(5) . . . . ?
C55 Si6 C50 Al2 -69.6(5) . . . . ?
C56 Si6 C50 Si5 -160.4(4) . . . . ?
C56 Si6 C50 Al2 52.3(4) . . . . ?
C58 Si7 C57 Si8 -165.1(4) . . . . ?
C58 Si7 C57 Al2 -29.9(5) . . . . ?
C59 Si7 C57 Si8 78.0(5) . . . . ?
C59 Si7 C57 Al2 -146.8(4) . . . . ?
C60 Si7 C57 Si8 -42.1(5) . . . . ?
C60 Si7 C57 Al2 93.1(4) . . . . ?
C60 Si7B C166 Si8B -53(3) . . . . ?
C60 Si7B C166 Al2B 81(2) . . . . ?
C61 Si8 C57 Si7 -46.1(5) . . . . ?
C61 Si8 C57 Al2 -177.8(4) . . . . ?
C62 Si8 C57 Si7 74.6(5) . . . . ?
C62 Si8 C57 Al2 -57.2(5) . . . . ?
C62 Si8B C166 Si7B 80(2) . . . . ?
C62 Si8B C166 Al2B -53(2) . . . . ?
C63 Si8 C57 Si7 -161.7(4) . . . . ?
C63 Si8 C57 Al2 66.5(5) . . . . ?
C64 C12 C13 C14 168.3(4) . . . . ?
C64 C12 C13 C80 -13.0(6) . . . . ?
C67 Si9 C66 Si10 76.4(4) . . . . ?
C67 Si9 C66 Al3 -55.9(4) . . . . ?
C68 Si9 C66 Si10 -44.1(4) . . . . ?
C68 Si9 C66 Al3 -176.5(4) . . . . ?
C69 Si9 C66 Si10 -161.7(3) . . . . ?
C69 Si9 C66 Al3 65.9(4) . . . . ?
C70 Si10 C66 Si9 -164.7(3) . . . . ?
C70 Si10 C66 Al3 -28.9(4) . . . . ?
C71 Si10 C66 Si9 -45.5(4) . . . . ?
C71 Si10 C66 Al3 90.4(3) . . . . ?
C72 Si10 C66 Si9 76.4(4) . . . . ?
C72 Si10 C66 Al3 -147.8(3) . . . . ?
C74 Si11 C73 Si12 39.2(3) . . . . ?
C74 Si11 C73 Si30 68.5(8) . . . . ?
C74 Si11 C73 Al3 -117.3(3) . . . . ?
C75 Si11 C73 Si12 162.1(3) . . . . ?
C75 Si11 C73 Si30 -168.5(7) . . . . ?
C75 Si11 C73 Al3 5.6(4) . . . . ?
C76 Si11 C73 Si12 -80.4(3) . . . . ?
C76 Si11 C73 Si30 -51.0(8) . . . . ?
C76 Si11 C73 Al3 123.1(3) . . . . ?
C77 Si12 C73 Si11 50.9(4) . . . . ?
C77 Si12 C73 Al3 -152.8(3) . . . . ?
C78 Si12 C73 Si11 169.5(3) . . . . ?
C78 Si12 C73 Al3 -34.2(4) . . . . ?
C79 Si12 C73 Si11 -69.7(4) . . . . ?
C79 Si12 C73 Al3 86.6(4) . . . . ?
C80 C13 C14 C15 -175.8(4) . . . . ?
C83 Si13 C82 Si14 -155.0(3) . . . . ?
C83 Si13 C82 Al4 -9.7(4) . . . . ?
C84 Si13 C82 Si14 88.9(3) . . . . ?
C84 Si13 C82 Al4 -125.8(3) . . . . ?
C85 Si13 C82 Si14 -31.8(4) . . . . ?
C85 Si13 C82 Al4 113.5(3) . . . . ?
C86 Si14 C82 Si13 -160.7(2) . . . . ?
C86 Si14 C82 Al4 51.6(3) . . . . ?
C87 Si14 C82 Si13 -45.9(3) . . . . ?
C87 Si14 C82 Al4 166.3(2) . . . . ?
C88 Si14 C82 Si13 77.6(3) . . . . ?
C88 Si14 C82 Al4 -70.1(3) . . . . ?
C90 Si15 C89 Si16 -160.1(2) . . . . ?
C90 Si15 C89 Al4 -26.2(3) . . . . ?
C91 Si15 C89 Si16 81.2(3) . . . . ?
C91 Si15 C89 Al4 -144.9(2) . . . . ?
C92 Si15 C89 Si16 -40.3(3) . . . . ?
C92 Si15 C89 Al4 93.6(3) . . . . ?
C93 Si16 C89 Si15 -46.4(3) . . . . ?
C93 Si16 C89 Al4 -177.5(3) . . . . ?
C94 Si16 C89 Si15 75.3(3) . . . . ?
C94 Si16 C89 Al4 -55.7(3) . . . . ?
C95 Si16 C89 Si15 -161.7(2) . . . . ?
C95 Si16 C89 Al4 67.3(3) . . . . ?
C96 C19 C20 C21 163.7(4) . . . . ?
C96 C19 C20 C112 -19.2(6) . . . . ?
C99 Si17 C98 Si18 -158.4(3) . . . . ?
C99 Si17 C98 Al5 70.5(3) . . . . ?
C100 Si17 C98 Si18 79.3(3) . . . . ?
C100 Si17 C98 Al5 -51.8(3) . . . . ?
C101 Si17 C98 Si18 -40.4(3) . . . . ?
C101 Si17 C98 Al5 -171.5(3) . . . . ?
C102 Si18 C98 Si17 -42.2(3) . . . . ?
C102 Si18 C98 Al5 93.0(3) . . . . ?
C103 Si18 C98 Si17 -161.7(3) . . . . ?
C103 Si18 C98 Al5 -26.6(3) . . . . ?
C104 Si18 C98 Si17 79.9(3) . . . . ?
C104 Si18 C98 Al5 -145.0(2) . . . . ?
C106 Si19 C105 Si20 -157.7(2) . . . . ?
C106 Si19 C105 Al5 -13.9(3) . . . . ?
C107 Si19 C105 Si20 -35.7(3) . . . . ?
C107 Si19 C105 Al5 108.1(3) . . . . ?
C108 Si19 C105 Si20 84.0(3) . . . . ?
C108 Si19 C105 Al5 -132.2(3) . . . . ?
C109 Si20 C105 Si19 73.9(3) . . . . ?
C109 Si20 C105 Al5 -71.4(3) . . . . ?
C110 Si20 C105 Si19 -47.6(3) . . . . ?
C110 Si20 C105 Al5 167.2(2) . . . . ?
C111 Si20 C105 Si19 -165.2(2) . . . . ?
C111 Si20 C105 Al5 49.6(3) . . . . ?
C112 C20 C21 C22 -172.7(4) . . . . ?
C115 Si21 C114 Si22 -154.4(7) . . . . ?
C115 Si21 C114 Al6 -9.1(11) . . . . ?
C116 Si21 C114 Si22 89.8(8) . . . . ?
C116 Si21 C114 Al6 -124.8(8) . . . . ?
C117 Si21 C114 Si22 -29.5(9) . . . . ?
C117 Si21 C114 Al6 115.8(8) . . . . ?
C118 Si22 C114 Si21 -49.6(9) . . . . ?
C118 Si22 C114 Al6 162.7(6) . . . . ?
C119 Si22 C114 Si21 73.9(8) . . . . ?
C119 Si22 C114 Al6 -73.9(8) . . . . ?
C120 Si22 C114 Si21 -164.4(6) . . . . ?
C120 Si22 C114 Al6 47.9(9) . . . . ?
C122 Si23 C121 Si24 -158.1(3) . . . . ?
C122 Si23 C121 Al6 -22.3(3) . . . . ?
C123 Si23 C121 Si24 83.3(3) . . . . ?
C123 Si23 C121 Al6 -140.9(3) . . . . ?
C124 Si23 C121 Si24 -38.5(3) . . . . ?
C124 Si23 C121 Al6 97.2(3) . . . . ?
C125 Si24 C121 Si23 -45.2(4) . . . . ?
C125 Si24 C121 Al6 -178.2(3) . . . . ?
C126 Si24 C121 Si23 77.5(3) . . . . ?
C126 Si24 C121 Al6 -55.5(3) . . . . ?
C127 Si24 C121 Si23 -161.9(3) . . . . ?
C127 Si24 C121 Al6 65.1(3) . . . . ?
C128 P1 C130 Si25 42.7(5) . . . . ?
C128 P1B C130 Si28 27.1(16) . . . . ?
C129 P1 C130 Si25 -68.6(5) . . . . ?
C130 Si25 C133 P2 67.3(5) . . . . ?
C131 Si25 C130 P1 -122.8(5) . . . . ?
C131 Si25 C133 P2 -49.8(6) . . . . ?
C132 Si25 C130 P1 0.5(6) . . . . ?
C132 Si25 C133 P2 -167.3(5) . . . . ?
C133 Si25 C130 P1 117.0(4) . . . . ?
C134 P2 C133 Si25 82.4(5) . . . . ?
C135 P2 C133 Si25 -28.3(5) . . . . ?
C136 P3 C138 Si26 -69.7(4) . . . . ?
C137 P3 C138 Si26 40.7(5) . . . . ?
C138 Si26 C141 P4 64.9(4) . . . . ?
C139 Si26 C138 P3 -114.7(4) . . . . ?
C139 Si26 C141 P4 -53.9(4) . . . . ?
C140 Si26 C138 P3 8.3(5) . . . . ?
C140 Si26 C141 P4 -172.7(4) . . . . ?
C141 Si26 C138 P3 123.6(4) . . . . ?
C142 P4 C141 Si26 -25.2(4) . . . . ?
C143 P4 C141 Si26 83.7(4) . . . . ?
C144 P5 C146 Si27 -73.4(4) . . . . ?
C144 P5 C146 Si31 -87.0(12) . . . . ?
C145 P5 C146 Si27 35.7(4) . . . . ?
C145 P5 C146 Si31 22.1(12) . . . . ?
C146 Si27 C149 P6 54.6(5) . . . . ?
C146 Si31 C149 P6 80.7(15) . . . . ?
C147 Si27 C146 P5 32.1(5) . . . . ?
C147 Si27 C149 P6 177.6(4) . . . . ?
C148 Si27 C146 P5 -92.0(4) . . . . ?
C148 Si27 C149 P6 -63.6(5) . . . . ?
C149 Si27 C146 P5 147.2(3) . . . . ?
C150 P6 C149 Si27 91.9(4) . . . . ?
C150 P6 C149 Si31 84.8(8) . . . . ?
C151 P6 C149 Si27 -16.5(4) . . . . ?
C151 P6 C149 Si31 -23.6(8) . . . . ?
C153 Si3B C152 Si4B -151(2) . . . . ?
C153 Si3B C152 Al1B 21(4) . . . . ?
C154 Si3B C152 Si4B -54(3) . . . . ?
C154 Si3B C152 Al1B 118(3) . . . . ?
C155 Si3B C152 Si4B 73(3) . . . . ?
C155 Si3B C152 Al1B -115(3) . . . . ?
C156 Si4B C152 Si3B 91(3) . . . . ?
C156 Si4B C152 Al1B -82(3) . . . . ?
C157 Si4B C152 Si3B -24(3) . . . . ?
C157 Si4B C152 Al1B 163(2) . . . . ?
C158 Si4B C152 Si3B -153(2) . . . . ?
C158 Si4B C152 Al1B 34(3) . . . . ?
C160 Si5B C159 Si6B -164(2) . . . . ?
C160 Si5B C159 Al2B -9(3) . . . . ?
C161 Si5B C159 Si6B 65(3) . . . . ?
C161 Si5B C159 Al2B -141(2) . . . . ?
C162 Si5B C159 Si6B -49(3) . . . . ?
C162 Si5B C159 Al2B 106(3) . . . . ?
C163 Si6B C159 Si5B -39(3) . . . . ?
C163 Si6B C159 Al2B 165(2) . . . . ?
C164 Si6B C159 Si5B 79(2) . . . . ?
C164 Si6B C159 Al2B -77(2) . . . . ?
C165 Si6B C159 Si5B -152(2) . . . . ?
C165 Si6B C159 Al2B 52(2) . . . . ?
C167 Si7B C166 Si8B -165(2) . . . . ?
C167 Si7B C166 Al2B -31(3) . . . . ?
C168 Si7B C166 Si8B 82(3) . . . . ?
C168 Si7B C166 Al2B -144(2) . . . . ?
C169 Si8B C166 Si7B -40(3) . . . . ?
C169 Si8B C166 Al2B -173(2) . . . . ?
C170 Si8B C166 Si7B -170(2) . . . . ?
C170 Si8B C166 Al2B 56(3) . . . . ?
C175 Si29 C174 Si32 -34(5) . . . . ?
C175 Si29 C174 Al6 114(4) . . . . ?
C176 Si29 C174 Si32 -158(4) . . . . ?
C176 Si29 C174 Al6 -10(5) . . . . ?
C177 Si29 C174 Si32 85(5) . . . . ?
C177 Si29 C174 Al6 -127(4) . . . . ?
C178 Si32 C174 Si29 -164(4) . . . . ?
C178 Si32 C174 Al6 44(4) . . . . ?
C179 Si32 C174 Si29 -43(5) . . . . ?
C179 Si32 C174 Al6 165(3) . . . . ?
C180 Si32 C174 Si29 77(5) . . . . ?
C180 Si32 C174 Al6 -75(3) . . . . ?
C181 P1B C130 Si28 -71(2) . . . . ?
C185 P2B C184 Si28 93(3) . . . . ?
C186 P2B C184 Si28 -19(3) . . . . ?
C187 Si31 C149 P6 -53(2) . . . . ?
C188 Si31 C149 P6 -172(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 433 electrons were 
found in a volume of 5445Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
5[C6H6] per Asymmetric Unit 
which account for 420 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.284 -0.662 -0.893 5339.1 428.6 '10 benzene'
2 0.193 0.743 0.532 9.4 0.0 ?
3 0.244 0.544 0.287 13.4 2.3 ?
4 0.333 0.604 0.436 11.2 0.0 ?
5 0.500 0.500 0.500 57.6 0.0 ?
6 0.667 0.396 0.564 11.2 0.0 ?
7 0.756 0.456 0.713 13.4 2.3 ?
8 0.807 0.257 0.468 9.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-10-18
_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 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.855




# start Validation Reply Form
_vrf_PLAT910_10x3BisPhos         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).        114 Note  
RESPONSE: Large unit-cell causing reflections effected by the beamstop. 
;
_vrf_PLAT934_10x3BisPhos         
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check 
RESPONSE: 38 reflections were already omitted, remaining reflections has
|Error/esd| < than 10.
;
