# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 2163879'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was Aders31

_audit_creation_date             2021-11-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
loop_
_audit_author_email
''
?
_chemical_formula_moiety         'C16 H8 F6 O6 S2'
_chemical_formula_sum            'C16 H8 F6 O6 S2'
_chemical_formula_weight         474.361
_chemical_oxdiff_formula         C16H8F6O6S2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00210 0.00160 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
F 0.01360 0.01030 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
O 0.00790 0.00610 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
S 0.11100 0.12400 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   5.8009(2)
_cell_length_b                   8.5919(2)
_cell_length_c                   9.7054(2)
_cell_angle_alpha                69.951(2)
_cell_angle_beta                 73.313(2)
_cell_angle_gamma                76.994(2)
_cell_volume                     430.94(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    24062
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      36.5080
_cell_measurement_theta_min      2.2840
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             238.364
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0579
0 0 1 0.0348
-1 1 0 0.0577
1 -1 0 0.0814
0 1 0 0.0883
0 -1 0 0.0760
1 0 -1 0.1123
1 0 1 0.1248

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
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 -0.0000 -0.9998 0.0447 -0.0653 -0.0113
0.0001 0.0000 0.9998 -0.0447 0.0653 0.0113
-1.0001 1.0011 -0.0006 -0.0473 -0.0546 0.1501
1.0001 -1.0011 0.0006 0.0473 0.0546 -0.1501
-0.0005 1.0006 -0.0001 -0.0496 -0.0702 0.0222
0.0005 -1.0006 0.0001 0.0496 0.0702 -0.0222
0.9994 -0.0005 -0.9993 0.0424 -0.0809 -0.1391
0.9997 -0.0005 1.0003 -0.0471 0.0496 -0.1166

_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.9942
_diffrn_reflns_Laue_measured_fraction_max 0.9600
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40075
_diffrn_reflns_point_group_measured_fraction_full 0.9942
_diffrn_reflns_point_group_measured_fraction_max 0.9600
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         36.92
_diffrn_reflns_theta_min         2.55
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.9600
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00 107.00   1.00   10.00    --   35.84   0.00-150.00  142
  2  ω    -35.00 107.00   1.00   10.00    --   35.84   0.00  30.00  142
  3  ω    -15.00  76.00   1.00   10.00    --   35.84 -99.00  30.00   91
  4  ω     14.00 106.00   1.00   10.00    --   35.84  38.00-120.00   92
  5  ω     14.00 106.00   1.00   10.00    --   35.84  38.00  30.00   92
  6  ω      0.00  29.00   1.00   10.00    --   35.84  90.00 -68.83   29
  7  ω      3.00  32.00   1.00   10.00    --   35.84  85.00  91.82   29
  8  ω    -15.00  76.00   1.00   10.00    --   35.84 -99.00-150.00   91
  9  ω      2.00  31.00   1.00   10.00    --   35.84  86.00 156.62   29
 10  ω      5.00  42.00   1.00   10.00    --   35.84  81.00-173.16   37
 11  ω    -33.00  64.00   1.00   10.00    --   35.84 -77.00 -90.00   97
 12  ω    -33.00  64.00   1.00   10.00    --   35.84 -77.00  90.00   97
 13  ω      6.00  42.00   1.00   10.00    --   35.84  79.00  29.87   36
 14  ω     10.00 104.00   1.00   10.00    --   35.84  71.00 -88.62   94
 15  ω      5.00 108.00   1.00   10.00    --   35.84  24.00 132.47  103
 16  ω      1.00  30.00   1.00   10.00    --   35.84  88.00 -17.63   29
 17  ω     54.00 105.00   1.00   10.00    --   35.84 160.00 140.00   51
 18  ω     10.00  36.00   1.00   10.00    --   35.84  72.00 -96.69   26
 19  ω     39.00 110.00   1.00   10.00    --   35.84 178.00 -60.00   71
 20  ω     10.00  36.00   1.00   10.00    --   35.84  72.00  70.23   26
 21  ω     17.00 104.00   1.00   10.00    --   35.84  57.00   0.00   87
 22  ω     17.00 104.00   1.00   10.00    --   35.84  57.00 -90.00   87
 23  ω     17.00 104.00   1.00   10.00    --   35.84  57.00 120.00   87
 24  ω    -35.00 107.00   1.00   10.00    --   35.84   0.00-180.00  142
 25  ω    -35.00 107.00   1.00   10.00    --   35.84   0.00-150.00  142
 26  ω    -35.00 107.00   1.00   10.00    --   35.84   0.00-120.00  142
 27  ω    -35.00 107.00   1.00   10.00    --   35.84   0.00 -90.00  142
 28  ω    -35.00 107.00   1.00   10.00    --   35.84   0.00 -60.00  142
 29  ω      3.00  32.00   1.00   10.00    --   35.84  85.00 117.91   29
 30  ω    -35.00 107.00   1.00   10.00    --   35.84   0.00   0.00  142
 31  ω    -35.00  88.00   1.00   10.00    --   35.84   0.00  30.00  123
 32  ω    -35.00 107.00   1.00   10.00    --   35.84   0.00 -30.00  142
;
_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      -0.0023557000
_diffrn_orient_matrix_UB_12      -0.0496145000
_diffrn_orient_matrix_UB_13      -0.0447145000
_diffrn_orient_matrix_UB_21      -0.0157419000
_diffrn_orient_matrix_UB_22      -0.0701953000
_diffrn_orient_matrix_UB_23      0.0652869000
_diffrn_orient_matrix_UB_31      -0.1279460000
_diffrn_orient_matrix_UB_32      0.0221360000
_diffrn_orient_matrix_UB_33      0.0112695000
_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         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3936
_reflns_number_total             4198
_reflns_threshold_expression     I>=2u(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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4423
_refine_diff_density_min         -0.3936
_refine_diff_density_rms         0.0531
_refine_ls_d_res_high            0.5916
_refine_ls_d_res_low             7.9909
_refine_ls_goodness_of_fit_ref   1.1747
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.1747
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+0.0247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0539
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges 
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         M062X
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2021-11-02_10-01-20
;
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S1 S 0.63943(2) 0.802299(14) 0.806192(12) 0.01440(3) Uani 1.000000 .
F1 F 0.20096(7) 0.89667(4) 0.93622(4) 0.02144(7) Uani 1.000000 .
F2 F 0.27704(7) 0.63395(4) 0.95449(4) 0.02215(7) Uani 1.000000 .
F3 F 0.22665(6) 0.81628(4) 0.74374(4) 0.02088(7) Uani 1.000000 .
O1 O 0.74439(7) 0.65265(4) 0.73797(4) 0.01414(6) Uani 1.000000 .
O2 O 0.66617(8) 0.95922(5) 0.69522(5) 0.02122(8) Uani 1.000000 .
O3 O 0.71879(8) 0.75636(6) 0.94163(4) 0.02384(9) Uani 1.000000 .
C1 C 0.77408(9) 0.67409(6) 0.58210(5) 0.01272(7) Uani 1.000000 .
C2 C 0.94404(9) 0.76620(6) 0.47800(5) 0.01444(8) Uani 1.000000 .
H2 H 1.0544(17) 0.8262(13) 0.5108(10) 0.031(2) Uani 1.000000 .
C3 C 0.97626(9) 0.78063(6) 0.32323(5) 0.01524(8) Uani 1.000000 .
H3 H 1.1088(17) 0.8550(12) 0.2409(10) 0.033(2) Uani 1.000000 .
C4 C 0.83977(9) 0.70336(6) 0.28001(5) 0.01463(8) Uani 1.000000 .
H4 H 0.8554(18) 0.7155(12) 0.1629(10) 0.034(2) Uani 1.000000 .
C5 C 0.66586(9) 0.60270(5) 0.38928(5) 0.01262(7) Uani 1.000000 .
C6 C 0.63096(9) 0.58532(5) 0.54609(5) 0.01220(7) Uani 1.000000 .
C7 C 0.53280(9) 0.51770(6) 0.34625(5) 0.01323(8) Uani 1.000000 .
H7 H 0.5597(18) 0.5338(12) 0.2273(9) 0.029(2) Uani 1.000000 .
C8 C 0.31324(9) 0.78550(6) 0.86391(5) 0.01541(8) Uani 1.000000 .


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
S1 O1 1.5691(4) . ?
S1 O2 1.4158(4) . ?
S1 O3 1.4162(4) . ?
S1 C8 1.8367(5) . ?
F1 C8 1.3215(6) . ?
F2 C8 1.3209(6) . ?
F3 C8 1.3220(6) . ?
O1 C1 1.4232(5) . ?
C1 C2 1.3602(6) . ?
C1 C6 1.4239(6) . ?
C2 H2 1.075(8) . ?
C2 C3 1.4241(6) . ?
C3 H3 1.075(8) . ?
C3 C4 1.3645(7) . ?
C4 H4 1.084(9) . ?
C4 C5 1.4282(6) . ?
C5 C6 1.4354(6) . ?
C5 C7 1.3969(6) . ?
C6 C7 1.3971(6) 2_666 ?
C7 H7 1.083(8) . ?

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
O2 S1 O1 112.08(2) . . ?
O3 S1 O1 106.13(2) . . ?
O3 S1 O2 122.63(3) . . ?
C8 S1 O1 101.33(2) . . ?
C8 S1 O2 106.72(2) . . ?
C8 S1 O3 105.74(2) . . ?
C1 O1 S1 121.68(3) . . ?
C2 C1 O1 119.83(4) . . ?
C6 C1 O1 116.30(4) . . ?
C6 C1 C2 123.71(4) . . ?
H2 C2 C1 121.2(5) . . ?
C3 C2 C1 118.72(4) . . ?
C3 C2 H2 120.0(5) . . ?
H3 C3 C2 118.6(5) . . ?
C4 C3 C2 120.72(4) . . ?
C4 C3 H3 120.6(5) . . ?
H4 C4 C3 122.5(5) . . ?
C5 C4 C3 120.75(4) . . ?
C5 C4 H4 116.8(5) . . ?
C6 C5 C4 119.60(4) . . ?
C7 C5 C4 121.00(4) . . ?
C7 C5 C6 119.38(4) . . ?
C5 C6 C1 116.43(4) . . ?
C7 C6 C1 123.78(4) 2_666 . ?
C7 C6 C5 119.77(4) 2_666 . ?
C6 C7 C5 120.85(4) 2_666 . ?
H7 C7 C5 118.3(5) . . ?
H7 C7 C6 120.9(5) . 2_666 ?
F1 C8 S1 108.37(3) . . ?
F2 C8 S1 110.11(4) . . ?
F2 C8 F1 109.28(4) . . ?
F3 C8 S1 109.84(3) . . ?
F3 C8 F1 109.63(4) . . ?
F3 C8 F2 109.60(4) . . ?

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
S1 O1 C1 C2 68.36(4) . . . . ?
S1 O1 C1 C6 -115.96(4) . . . . ?
O1 C1 C2 C3 177.72(4) . . . . ?
O1 C1 C6 C5 -178.19(4) . . . . ?
O1 C1 C6 C7 0.36(5) . . . 2_666 ?
C1 C2 C3 C4 -0.13(6) . . . . ?
C1 C6 C5 C4 0.84(5) . . . . ?
C1 C6 C5 C7 179.42(4) . . . . ?
C1 C6 C7 C5 -179.32(5) . . 2_666 2_666 ?
C2 C3 C4 C5 -1.63(6) . . . . ?
C3 C4 C5 C6 1.23(6) . . . . ?
C3 C4 C5 C7 -177.33(5) . . . . ?
C4 C5 C6 C7 -177.77(4) . . . 2_666 ?
C4 C5 C7 C6 177.74(5) . . . 2_666 ?
C5 C6 C7 C5 -0.82(4) . . 2_666 2_666 ?
C5 C7 C6 C5 0.82(5) . . 2_666 2_666 ?


_olex2_date_sample_data_collection 2021-11-01
_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 1.242
_oxdiff_exptl_absorpt_empirical_full_min 0.866
####################################################################### 
# 
# 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_syn-6
_database_code_depnum_ccdc_archive 'CCDC 2163884'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was aders33_b_twin1_hklf4

_audit_creation_date             2022-01-27
_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
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H44 O4, (C3 H7 N1 O1)'
_chemical_formula_sum            'C51 H51 N O5'
_chemical_formula_weight         757.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H51  N O5'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.8534(6)
_cell_length_b                   10.8417(7)
_cell_length_c                   11.1079(6)
_cell_angle_alpha                92.036(5)
_cell_angle_beta                 102.618(5)
_cell_angle_gamma                114.109(6)
_cell_volume                     1046.54(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9760
_cell_measurement_theta_min      4.1150
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (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    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             404
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0198
0 -1 0 0.0198
0 0 -1 0.0098
0 0 1 0.0098
2 -1 -1 0.1598
-2 1 1 0.1598

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.04
_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
0.0023 0.9971 -0.0006 -0.0052 -0.0595 -0.1451
-0.0023 -0.9971 0.0006 0.0052 0.0595 0.1451
0.0009 -0.0009 -1.0007 -0.1410 -0.0011 0.0274
-0.0009 0.0009 1.0007 0.1410 0.0011 -0.0274
2.0054 -1.0025 -0.9995 -0.0461 -0.2842 0.1457
-2.0054 1.0025 0.9995 0.0461 0.2842 -0.1457

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12900
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.474
_diffrn_reflns_theta_min         4.119
_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 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -18.00   1.00   33.00    --  -38.50 -37.00   0.00   92
  2  ω     -6.00  32.00   1.00   33.00    --  -38.50  37.00-180.00   38
  3  ω    -23.00  43.00   1.00   33.00    --   41.95 -57.00-150.00   66
  4  ω    -19.00 106.00   1.00   33.00    --   41.95   0.00   0.00  125
  5  ω     29.00  82.00   1.00   33.00    --   41.95-125.00-180.00   53
  6  ω     29.00  91.00   1.00   33.00    --   41.95-125.00   0.00   62
  7  ω     90.00 134.00   1.00   54.00    --  111.00 -61.00-120.00   44
  8  ω     42.00 126.00   1.00   54.00    --  111.00 -45.00  30.00   84
  9  ω    105.00 133.00   1.00   54.00    --  111.00 -77.00 150.00   28
 10  ω     41.00  74.00   1.00   54.00    --  111.00-125.00   0.00   33
 11  ω     84.00 112.00   1.00   54.00    --  111.00-125.00   0.00   28
 12  ω     63.00 107.00   1.00   54.00    --  111.00 -94.00  90.00   44
 13  ω     66.00 113.00   1.00   54.00    --  111.00-125.00-150.00   47
 14  ω    109.00 161.00   1.00   54.00    --  111.00  77.00  60.00   52
 15  ω    101.00 129.00   1.00   54.00    --  111.00  30.00-150.00   28
 16  ω     55.00 112.00   1.00   54.00    --  111.00-125.00  60.00   57
 17  ω     41.00 112.00   1.00   54.00    --  111.00 -30.00 150.00   71
 18  ω     35.00 100.00   1.00   54.00    --  111.00 -94.00-150.00   65
 19  ω    112.00 176.00   1.00   54.00    --  111.00  77.00 -60.00   64
 20  ω    127.00 178.00   1.00   54.00    --  111.00  77.00-180.00   51
 21  ω     42.00 113.00   1.00   54.00    --  111.00-125.00 -30.00   71
 22  ω     98.00 159.00   1.00   54.00    --  111.00  45.00 120.00   61
 23  ω     55.00 106.00   1.00   54.00    --  111.00 -15.00 -90.00   51
 24  ω    122.00 150.00   1.00   54.00    --  111.00 -15.00 -90.00   28
 25  ω     71.00 112.00   1.00   54.00    --  111.00-125.00  90.00   41
;
_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      0.0446079000
_diffrn_orient_matrix_UB_12      -0.0052716000
_diffrn_orient_matrix_UB_13      0.1409309000
_diffrn_orient_matrix_UB_21      -0.1709124000
_diffrn_orient_matrix_UB_22      -0.0593007000
_diffrn_orient_matrix_UB_23      0.0009595000
_diffrn_orient_matrix_UB_31      -0.0136672000
_diffrn_orient_matrix_UB_32      -0.1455181000
_diffrn_orient_matrix_UB_33      -0.0272188000
_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                5607
_reflns_number_total             8016
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (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         0.357
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      0.939
_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)+(0.1098P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1530
_refine_special_details          
;
Twinned crystal BASF 0.3604. Component 2 rotated by 2.4698° 
around [0.39 0.77 -0.50] (reciprocal) or [0.63 0.76 -0.18] (direct). H1 and H2 were refined isotropically. Disorder of DMF over two sites near a center of inversion (0.34:0.16).
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6396(14)
 0.3604(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Shared sites
{N1A, N1B}
4. Restrained distances
 N1A-C26A \\sim N1B-C27B \\sim N1A-C27A \\sim N1B-C26B
 with sigma of 0.02
 N1B-C25B \\sim N1A-C25A
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(N1A) = Uanis(N1B)
Uanis(C26B) = Uanis(C26A)
6. Others
 Sof(N1B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=0.5*(1-FVAR(2))
 Sof(N1A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=0.5*FVAR(2)
 Fixed Sof: O3(0.5)
7.a Me refined with riding coordinates:
 C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C26B(H26D,H26E,H26F), C27B(H27D,
 H27E,H27F)
7.b Aromatic/amide H refined with riding coordinates:
 C25A(H25A), C25B(H25B)
7.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.38223(15) 0.11527(14) -0.04543(12) 0.0263(3) Uani 1 1 d . . . . .
H1 H 0.340562 0.029917 -0.049384 0.039 Uiso 1 1 calc GR . . . .
O2 O 0.69590(15) 0.16766(13) 1.07788(12) 0.0261(3) Uani 1 1 d . . . . .
H2 H 0.610237 0.164560 1.041116 0.039 Uiso 1 1 calc GR . . . .
C1 C 0.2695(2) 0.12870(18) 0.35182(16) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.38755(19) 0.10477(17) 0.42868(15) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.50782(19) 0.07973(18) 0.38042(15) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.511(3) 0.109(2) 0.295(2) 0.022 Uiso 1 1 d R . . . .
C4 C 0.6628(2) 0.16624(18) 0.46918(16) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.7902(2) 0.24342(19) 0.42702(16) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.789(3) 0.244(2) 0.336(2) 0.025 Uiso 1 1 d R . . . .
C6 C 0.9309(2) 0.32213(19) 0.51286(18) 0.0238(4) Uani 1 1 d . . . . .
H6 H 1.020(3) 0.371(3) 0.485(2) 0.029 Uiso 1 1 d R . . . .
C7 C 0.9427(2) 0.32412(19) 0.63904(17) 0.0236(4) Uani 1 1 d . . . . .
H7 H 1.034(3) 0.378(3) 0.693(2) 0.028 Uiso 1 1 d R . . . .
C8 C 0.8138(2) 0.24769(18) 0.68277(16) 0.0198(4) Uani 1 1 d . . . . .
C9 C 0.67272(19) 0.16643(17) 0.59665(15) 0.0187(4) Uani 1 1 d . . . . .
C10 C 0.52814(19) 0.07988(18) 0.63428(15) 0.0183(3) Uani 1 1 d . . . . .
H10 H 0.538(3) 0.108(2) 0.722(2) 0.022 Uiso 1 1 d R . . . .
C11 C 0.39724(19) 0.10392(17) 0.55569(15) 0.0190(4) Uani 1 1 d . . . . .
C12 C 0.2894(2) 0.12356(19) 0.60658(16) 0.0217(4) Uani 1 1 d . . . . .
H12 H 0.298(3) 0.127(2) 0.700(2) 0.026 Uiso 1 1 d R . . . .
C13 C 0.1699(2) 0.1439(2) 0.52969(18) 0.0257(4) Uani 1 1 d . . . . .
H13 H 0.093(3) 0.158(3) 0.567(2) 0.031 Uiso 1 1 d R . . . .
C14 C 0.1606(2) 0.1471(2) 0.40411(17) 0.0245(4) Uani 1 1 d . . . . .
H14 H 0.077(3) 0.164(3) 0.350(2) 0.029 Uiso 1 1 d R . . . .
C15 C 0.26573(19) 0.13871(18) 0.22280(16) 0.0209(4) Uani 1 1 d . . . . .
C16 C 0.2716(2) 0.15013(18) 0.11662(16) 0.0213(4) Uani 1 1 d . . . . .
C17 C 0.2829(2) 0.17088(18) -0.01201(16) 0.0210(4) Uani 1 1 d . . . . .
C18 C 0.3563(3) 0.3234(2) -0.0193(2) 0.0331(5) Uani 1 1 d . . . . .
H18A H 0.457(4) 0.367(3) 0.041(3) 0.050 Uiso 1 1 d R . . . .
H18B H 0.282(4) 0.360(3) -0.004(3) 0.050 Uiso 1 1 d R . . . .
H18C H 0.376(4) 0.340(3) -0.102(3) 0.050 Uiso 1 1 d R . . . .
C19 C 0.1237(2) 0.1009(3) -0.10274(18) 0.0305(4) Uani 1 1 d . . . . .
H19A H 0.128(3) 0.116(3) -0.194(3) 0.046 Uiso 1 1 d R . . . .
H19B H 0.055(4) 0.136(3) -0.082(3) 0.046 Uiso 1 1 d R . . . .
H19C H 0.077(4) -0.004(3) -0.101(3) 0.046 Uiso 1 1 d R . . . .
C20 C 0.8229(2) 0.25670(18) 0.81355(16) 0.0214(4) Uani 1 1 d . . . . .
C21 C 0.8227(2) 0.26624(18) 0.92165(16) 0.0219(4) Uani 1 1 d . . . . .
C22 C 0.81683(19) 0.28591(18) 1.05247(16) 0.0204(4) Uani 1 1 d . . . . .
C23 C 0.7825(2) 0.4090(2) 1.07226(19) 0.0272(4) Uani 1 1 d . . . . .
H23A H 0.686(3) 0.401(3) 1.008(3) 0.041 Uiso 1 1 d R . . . .
H23B H 0.876(3) 0.496(3) 1.069(3) 0.041 Uiso 1 1 d R . . . .
H23C H 0.764(3) 0.415(3) 1.156(3) 0.041 Uiso 1 1 d R . . . .
C24 C 0.9691(2) 0.3066(2) 1.14093(18) 0.0282(4) Uani 1 1 d . . . . .
H24A H 0.965(3) 0.321(3) 1.227(3) 0.042 Uiso 1 1 d R . . . .
H24B H 1.059(4) 0.388(3) 1.122(3) 0.042 Uiso 1 1 d R . . . .
H24C H 0.997(3) 0.233(3) 1.129(2) 0.042 Uiso 1 1 d R . . . .
O3 O 0.3426(5) 0.4996(5) 0.6957(5) 0.0647(12) Uani 0.5 1 d . . P . .
N1A N 0.4958(15) 0.4955(12) 0.5645(10) 0.038(2) Uani 0.336(4) 1 d D . P A -1
C25A C 0.3739(9) 0.5079(8) 0.6001(7) 0.0397(17) Uani 0.336(4) 1 d D . P A -1
H25A H 0.305577 0.525800 0.536156 0.048 Uiso 0.336(4) 1 calc R . P A -1
C26A C 0.6092(9) 0.4875(8) 0.6664(10) 0.051(2) Uani 0.336(4) 1 d D . P A -1
H26A H 0.690887 0.479015 0.634770 0.077 Uiso 0.336(4) 1 calc R . P A -1
H26B H 0.653319 0.570306 0.727082 0.077 Uiso 0.336(4) 1 calc R . P A -1
H26C H 0.560677 0.407631 0.706578 0.077 Uiso 0.336(4) 1 calc R . P A -1
C27A C 0.531(3) 0.500(4) 0.448(2) 0.063(9) Uani 0.336(4) 1 d D . P A -1
H27A H 0.625967 0.488080 0.455295 0.094 Uiso 0.336(4) 1 calc R . P A -1
H27B H 0.446806 0.427608 0.386328 0.094 Uiso 0.336(4) 1 calc R . P A -1
H27C H 0.546488 0.589146 0.420704 0.094 Uiso 0.336(4) 1 calc R . P A -1
N1B N 0.4958(15) 0.4955(12) 0.5645(10) 0.038(2) Uani 0.164(4) 1 d D . P A -2
C25B C 0.448(2) 0.484(2) 0.6652(19) 0.067(6) Uani 0.164(4) 1 d D . P A -2
H25B H 0.506863 0.456525 0.729383 0.081 Uiso 0.164(4) 1 calc R . P A -2
C26B C 0.400(3) 0.527(3) 0.473(3) 0.051(2) Uani 0.164(4) 1 d D . P A -2
H26D H 0.436860 0.535586 0.397079 0.077 Uiso 0.164(4) 1 calc R . P A -2
H26E H 0.295259 0.453761 0.454626 0.077 Uiso 0.164(4) 1 calc R . P A -2
H26F H 0.399379 0.613017 0.501624 0.077 Uiso 0.164(4) 1 calc R . P A -2
C27B C 0.631(2) 0.482(3) 0.565(3) 0.057(7) Uani 0.164(4) 1 d D . P A -2
H27D H 0.652312 0.493100 0.483199 0.085 Uiso 0.164(4) 1 calc R . P A -2
H27E H 0.716831 0.551098 0.628610 0.085 Uiso 0.164(4) 1 calc R . P A -2
H27F H 0.618635 0.390601 0.584470 0.085 Uiso 0.164(4) 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
O1 H1 0.8400 . ?
O1 C17 1.4437(19) . ?
O2 H2 0.8400 . ?
O2 C22 1.438(2) . ?
C1 C2 1.407(2) . ?
C1 C14 1.403(2) . ?
C1 C15 1.435(2) . ?
C2 C3 1.515(2) . ?
C2 C11 1.394(2) . ?
C3 H3 1.01(2) . ?
C3 C4 1.514(2) . ?
C3 C10 1.613(2) 2_656 ?
C4 C5 1.386(3) . ?
C4 C9 1.398(2) . ?
C5 H5 1.00(2) . ?
C5 C6 1.399(2) . ?
C6 H6 0.95(3) . ?
C6 C7 1.380(3) . ?
C7 H7 0.91(3) . ?
C7 C8 1.405(3) . ?
C8 C9 1.408(2) . ?
C8 C20 1.433(2) . ?
C9 C10 1.510(2) . ?
C10 H10 0.99(2) . ?
C10 C11 1.514(2) . ?
C11 C12 1.390(2) . ?
C12 H12 1.02(2) . ?
C12 C13 1.397(2) . ?
C13 H13 1.00(2) . ?
C13 C14 1.380(3) . ?
C14 H14 1.00(2) . ?
C15 C16 1.202(3) . ?
C16 C17 1.475(3) . ?
C17 C18 1.524(3) . ?
C17 C19 1.528(2) . ?
C18 H18A 0.98(3) . ?
C18 H18B 1.01(3) . ?
C18 H18C 0.98(3) . ?
C19 H19A 1.04(3) . ?
C19 H19B 0.97(3) . ?
C19 H19C 1.04(3) . ?
C20 C21 1.202(3) . ?
C21 C22 1.478(2) . ?
C22 C23 1.524(2) . ?
C22 C24 1.527(2) . ?
C23 H23A 1.02(3) . ?
C23 H23B 1.02(3) . ?
C23 H23C 1.00(3) . ?
C24 H24A 0.98(3) . ?
C24 H24B 1.04(3) . ?
C24 H24C 0.96(3) . ?
O3 C25A 1.166(9) . ?
O3 C25B 1.23(2) . ?
N1A C25A 1.397(14) . ?
N1A C26A 1.439(15) . ?
N1A C27A 1.413(15) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
N1B C25B 1.30(2) . ?
N1B C26B 1.382(18) . ?
N1B C27B 1.400(19) . ?
C25B H25B 0.9500 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 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
C17 O1 H1 109.5 . . ?
C22 O2 H2 109.5 . . ?
C2 C1 C15 119.55(15) . . ?
C14 C1 C2 119.16(16) . . ?
C14 C1 C15 121.25(15) . . ?
C1 C2 C3 123.13(15) . . ?
C11 C2 C1 119.63(15) . . ?
C11 C2 C3 117.23(14) . . ?
C2 C3 H3 111.1(12) . . ?
C2 C3 C10 111.67(14) . 2_656 ?
C4 C3 C2 107.60(13) . . ?
C4 C3 H3 108.0(13) . . ?
C4 C3 C10 111.96(12) . 2_656 ?
C10 C3 H3 106.5(12) 2_656 . ?
C5 C4 C3 121.93(15) . . ?
C5 C4 C9 120.86(16) . . ?
C9 C4 C3 117.21(16) . . ?
C4 C5 H5 123.3(14) . . ?
C4 C5 C6 119.75(17) . . ?
C6 C5 H5 116.9(14) . . ?
C5 C6 H6 120.4(15) . . ?
C7 C6 C5 120.19(17) . . ?
C7 C6 H6 119.3(15) . . ?
C6 C7 H7 118.9(16) . . ?
C6 C7 C8 120.51(16) . . ?
C8 C7 H7 120.5(15) . . ?
C7 C8 C9 119.44(16) . . ?
C7 C8 C20 120.65(16) . . ?
C9 C8 C20 119.84(16) . . ?
C4 C9 C8 119.23(16) . . ?
C4 C9 C10 117.32(15) . . ?
C8 C9 C10 123.45(15) . . ?
C3 C10 H10 106.8(13) 2_656 . ?
C9 C10 C3 112.18(13) . 2_656 ?
C9 C10 H10 110.5(14) . . ?
C9 C10 C11 107.79(14) . . ?
C11 C10 C3 111.41(13) . 2_656 ?
C11 C10 H10 108.1(12) . . ?
C2 C11 C10 117.36(14) . . ?
C12 C11 C2 120.62(15) . . ?
C12 C11 C10 122.02(15) . . ?
C11 C12 H12 121.2(13) . . ?
C11 C12 C13 119.72(16) . . ?
C13 C12 H12 119.0(13) . . ?
C12 C13 H13 119.2(14) . . ?
C14 C13 C12 120.17(16) . . ?
C14 C13 H13 120.7(14) . . ?
C1 C14 H14 119.3(14) . . ?
C13 C14 C1 120.67(15) . . ?
C13 C14 H14 120.0(13) . . ?
C16 C15 C1 176.25(17) . . ?
C15 C16 C17 177.40(19) . . ?
O1 C17 C16 109.98(13) . . ?
O1 C17 C18 107.10(15) . . ?
O1 C17 C19 109.30(14) . . ?
C16 C17 C18 109.18(15) . . ?
C16 C17 C19 110.20(15) . . ?
C18 C17 C19 111.03(16) . . ?
C17 C18 H18A 110.0(19) . . ?
C17 C18 H18B 106.8(18) . . ?
C17 C18 H18C 110.9(18) . . ?
H18A C18 H18B 113(2) . . ?
H18A C18 H18C 106(3) . . ?
H18B C18 H18C 110(2) . . ?
C17 C19 H19A 111.6(17) . . ?
C17 C19 H19B 110.8(18) . . ?
C17 C19 H19C 110.7(16) . . ?
H19A C19 H19B 108(2) . . ?
H19A C19 H19C 107(2) . . ?
H19B C19 H19C 109(2) . . ?
C21 C20 C8 175.90(17) . . ?
C20 C21 C22 175.30(17) . . ?
O2 C22 C21 109.95(14) . . ?
O2 C22 C23 108.60(14) . . ?
O2 C22 C24 108.51(15) . . ?
C21 C22 C23 108.75(15) . . ?
C21 C22 C24 110.23(14) . . ?
C23 C22 C24 110.79(15) . . ?
C22 C23 H23A 111.8(15) . . ?
C22 C23 H23B 109.4(15) . . ?
C22 C23 H23C 109.2(16) . . ?
H23A C23 H23B 111(2) . . ?
H23A C23 H23C 107(2) . . ?
H23B C23 H23C 108(2) . . ?
C22 C24 H24A 109.8(17) . . ?
C22 C24 H24B 110.2(16) . . ?
C22 C24 H24C 113.2(17) . . ?
H24A C24 H24B 111(2) . . ?
H24A C24 H24C 110(2) . . ?
H24B C24 H24C 102(2) . . ?
C25A N1A C26A 113.9(8) . . ?
C25A N1A C27A 130.7(9) . . ?
C27A N1A C26A 115.2(9) . . ?
O3 C25A N1A 130.2(8) . . ?
O3 C25A H25A 114.9 . . ?
N1A C25A H25A 114.9 . . ?
N1A C26A H26A 109.5 . . ?
N1A C26A H26B 109.5 . . ?
N1A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N1A C27A H27A 109.5 . . ?
N1A C27A H27B 109.5 . . ?
N1A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25B N1B C26B 110.1(18) . . ?
C25B N1B C27B 118.8(18) . . ?
C26B N1B C27B 131(2) . . ?
O3 C25B N1B 134(2) . . ?
O3 C25B H25B 113.1 . . ?
N1B C25B H25B 113.1 . . ?
N1B C26B H26D 109.5 . . ?
N1B C26B H26E 109.5 . . ?
N1B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N1B C27B H27D 109.5 . . ?
N1B C27B H27E 109.5 . . ?
N1B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 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 134.22(17) . . . . ?
C1 C2 C3 C10 -102.54(19) . . . 2_656 ?
C1 C2 C11 C10 -179.05(16) . . . . ?
C1 C2 C11 C12 1.4(3) . . . . ?
C2 C1 C14 C13 0.9(3) . . . . ?
C2 C3 C4 C5 -134.42(16) . . . . ?
C2 C3 C4 C9 45.03(19) . . . . ?
C2 C11 C12 C13 0.2(3) . . . . ?
C3 C2 C11 C10 0.8(2) . . . . ?
C3 C2 C11 C12 -178.79(16) . . . . ?
C3 C4 C5 C6 179.77(15) . . . . ?
C3 C4 C9 C8 -178.64(14) . . . . ?
C3 C4 C9 C10 0.3(2) . . . . ?
C3 C10 C11 C2 -78.84(19) 2_656 . . . ?
C3 C10 C11 C12 100.71(18) 2_656 . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C4 C9 C10 C3 77.85(17) . . . 2_656 ?
C4 C9 C10 C11 -45.16(18) . . . . ?
C5 C4 C9 C8 0.8(2) . . . . ?
C5 C4 C9 C10 179.73(14) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C9 1.3(2) . . . . ?
C6 C7 C8 C20 -175.73(16) . . . . ?
C7 C8 C9 C4 -1.6(2) . . . . ?
C7 C8 C9 C10 179.52(15) . . . . ?
C8 C9 C10 C3 -103.29(17) . . . 2_656 ?
C8 C9 C10 C11 133.70(16) . . . . ?
C9 C4 C5 C6 0.3(2) . . . . ?
C9 C10 C11 C2 44.6(2) . . . . ?
C9 C10 C11 C12 -135.82(17) . . . . ?
C10 C3 C4 C5 102.52(18) 2_656 . . . ?
C10 C3 C4 C9 -78.04(17) 2_656 . . . ?
C10 C11 C12 C13 -179.35(18) . . . . ?
C11 C2 C3 C4 -45.6(2) . . . . ?
C11 C2 C3 C10 77.66(18) . . . 2_656 ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C12 C13 C14 C1 0.6(3) . . . . ?
C14 C1 C2 C3 178.25(17) . . . . ?
C14 C1 C2 C11 -2.0(3) . . . . ?
C15 C1 C2 C3 -4.0(3) . . . . ?
C15 C1 C2 C11 175.81(16) . . . . ?
C15 C1 C14 C13 -176.77(18) . . . . ?
C20 C8 C9 C4 175.45(15) . . . . ?
C20 C8 C9 C10 -3.4(2) . . . . ?
C26A N1A C25A O3 -8.2(14) . . . . ?
C27A N1A C25A O3 177.4(14) . . . . ?
C26B N1B C25B O3 -4(3) . . . . ?
C27B N1B C25B O3 174(2) . . . . ?

_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 2.690
_oxdiff_exptl_absorpt_empirical_full_min 0.441
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6396(14) 4509 4258 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3604(14) 4536 4258 nmt 1.0152 0.0183 0.0358 -0.0208 0.9877 -0.0332 -0.0364
0.0136 0.9946

_twin_special_details            
;
Component 2 rotated by 2.4698° 
around [0.39 0.77 -0.50] (reciprocal) or [0.63 0.76 -0.18] (direct)
;
####################################################################### 
# 
# 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_anti-4
_database_code_depnum_ccdc_archive 'CCDC 2163881'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was lamm89

_audit_creation_date             2021-04-27
_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
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 Si4'
_chemical_formula_sum            'C48 H52 Si4'
_chemical_formula_weight         741.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H52 Si4'
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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   11.6681(7)
_cell_length_b                   21.2988(13)
_cell_length_c                   18.9147(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4700.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4719
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.4220
_cell_measurement_theta_min      4.1210
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 5 -1 0.0295
3 -5 1 0.0295
-2 -5 0 0.0664
2 5 0 0.0664
0 1 5 0.0493
0 -1 -5 0.0493
2 4 -5 0.0492

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
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
-2.9874 5.0031 -1.0256 -0.5250 -0.1333 -0.0069
2.9874 -5.0031 1.0256 0.5250 0.1333 0.0069
-2.0211 -5.0035 -0.0049 -0.0604 0.4336 -0.1040
2.0211 5.0035 0.0049 0.0604 -0.4336 0.1040
-0.0163 1.0281 5.0149 0.0541 -0.1456 -0.3846
0.0163 -1.0281 -5.0149 -0.0541 0.1456 0.3846
2.0374 3.9754 -5.0100 0.0063 -0.2880 0.4886

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10734
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.656
_diffrn_reflns_theta_min         4.151
_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 0.976
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -20.00   1.00   16.50    --  -38.50 125.00   0.00   67
  2  ω   -110.00 -29.00   1.00   16.50    --  -38.50 -37.00  90.00   81
  3  ω     70.00  99.00   1.00   16.50    --   42.70  57.00  60.00   29
  4  ω     39.00 108.00   1.00  111.00    --  103.11-125.00-150.00   69
  5  ω     84.00 163.00   1.00  111.00    --  103.11  45.00  30.00   79
  6  ω    110.00 173.00   1.00  111.00    --  103.11 125.00-180.00   63
  7  ω     88.00 154.00   1.00  111.00    --  103.11  61.00 120.00   66
;
_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      0.1131702000
_diffrn_orient_matrix_UB_12      -0.0336578000
_diffrn_orient_matrix_UB_13      0.0180497000
_diffrn_orient_matrix_UB_21      -0.0566491000
_diffrn_orient_matrix_UB_22      -0.0637703000
_diffrn_orient_matrix_UB_23      -0.0161457000
_diffrn_orient_matrix_UB_31      0.0381266000
_diffrn_orient_matrix_UB_32      0.0054536000
_diffrn_orient_matrix_UB_33      -0.0776927000
_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                3351
_reflns_number_total             4460
_reflns_odcompleteness_completeness 97.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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         0.972
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.043
_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)+(0.1278P)²+3.2728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_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 1.20510(8) 0.37483(4) 0.48617(5) 0.0414(3) Uani 1 1 d . . . . .
Si2 Si 0.50402(9) 0.00132(4) 0.77201(5) 0.0415(3) Uani 1 1 d . . . . .
C1 C 0.9419(3) 0.23039(14) 0.53729(15) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.8719(3) 0.22592(13) 0.59766(15) 0.0303(6) Uani 1 1 d . . . . .
C3 C 0.8832(3) 0.26878(13) 0.66146(15) 0.0314(6) Uani 1 1 d . . . . .
H3 H 0.960067 0.289509 0.659757 0.038 Uiso 1 1 calc R . . . .
C4 C 0.8778(3) 0.22794(13) 0.72670(15) 0.0314(6) Uani 1 1 d . . . . .
C5 C 0.9522(3) 0.23604(14) 0.78351(15) 0.0339(7) Uani 1 1 d . . . . .
H5 H 1.011534 0.266510 0.781139 0.041 Uiso 1 1 calc R . . . .
C6 C 0.9391(3) 0.19919(15) 0.84399(15) 0.0359(7) Uani 1 1 d . . . . .
H6 H 0.989797 0.204504 0.882849 0.043 Uiso 1 1 calc R . . . .
C7 C 0.8527(3) 0.15501(14) 0.84742(15) 0.0356(7) Uani 1 1 d . . . . .
H7 H 0.844494 0.129954 0.888656 0.043 Uiso 1 1 calc R . . . .
C8 C 0.7770(3) 0.14677(13) 0.79057(15) 0.0317(6) Uani 1 1 d . . . . .
C9 C 0.7902(3) 0.18354(13) 0.72955(15) 0.0308(6) Uani 1 1 d . . . . .
C10 C 0.7133(3) 0.17776(13) 0.66521(15) 0.0310(6) Uani 1 1 d . . . . .
H10 H 0.674110 0.136042 0.667236 0.037 Uiso 1 1 calc R . . . .
C11 C 0.7887(3) 0.17880(13) 0.60075(15) 0.0294(6) Uani 1 1 d . . . . .
C12 C 0.7772(3) 0.13556(13) 0.54552(15) 0.0326(6) Uani 1 1 d . . . . .
H12 H 0.720301 0.103716 0.548086 0.039 Uiso 1 1 calc R . . . .
C13 C 0.8481(3) 0.13909(15) 0.48741(16) 0.0368(7) Uani 1 1 d . . . . .
H13 H 0.841265 0.109078 0.450491 0.044 Uiso 1 1 calc R . . . .
C14 C 0.9287(3) 0.18605(15) 0.48281(16) 0.0368(7) Uani 1 1 d . . . . .
H14 H 0.976324 0.188547 0.442146 0.044 Uiso 1 1 calc R . . . .
C15 C 1.0263(3) 0.27906(15) 0.52946(16) 0.0380(7) Uani 1 1 d . . . . .
C16 C 1.0974(3) 0.31797(16) 0.51688(16) 0.0381(7) Uani 1 1 d . . . . .
C17 C 1.1286(4) 0.44896(18) 0.4626(3) 0.0635(12) Uani 1 1 d . . . . .
H17A H 1.067538 0.439657 0.428584 0.095 Uiso 1 1 calc GR . . . .
H17B H 1.182920 0.478631 0.441482 0.095 Uiso 1 1 calc GR . . . .
H17C H 1.095203 0.467482 0.505301 0.095 Uiso 1 1 calc GR . . . .
C18 C 1.2741(3) 0.34008(16) 0.40643(18) 0.0447(8) Uani 1 1 d . . . . .
H18A H 1.306465 0.298995 0.418464 0.067 Uiso 1 1 calc GR . . . .
H18B H 1.335311 0.367921 0.389867 0.067 Uiso 1 1 calc GR . . . .
H18C H 1.216717 0.335037 0.369005 0.067 Uiso 1 1 calc GR . . . .
C19 C 1.3101(4) 0.3899(3) 0.5565(2) 0.0663(12) Uani 1 1 d . . . . .
H19A H 1.273154 0.412980 0.595133 0.100 Uiso 1 1 calc GR . . . .
H19B H 1.373592 0.414902 0.537557 0.100 Uiso 1 1 calc GR . . . .
H19C H 1.339699 0.349894 0.574471 0.100 Uiso 1 1 calc GR . . . .
C20 C 0.6865(3) 0.10105(14) 0.79333(15) 0.0353(7) Uani 1 1 d . . . . .
C21 C 0.6113(3) 0.06260(14) 0.79155(16) 0.0367(7) Uani 1 1 d . . . . .
C22 C 0.4091(4) -0.0119(2) 0.8483(3) 0.0675(12) Uani 1 1 d . . . . .
H22A H 0.455478 -0.020507 0.890398 0.101 Uiso 1 1 calc GR . . . .
H22B H 0.359036 -0.047859 0.838722 0.101 Uiso 1 1 calc GR . . . .
H22C H 0.362259 0.025599 0.856394 0.101 Uiso 1 1 calc GR . . . .
C23 C 0.4203(4) 0.0298(2) 0.6943(2) 0.0622(11) Uani 1 1 d . . . . .
H23A H 0.382583 0.069547 0.706339 0.093 Uiso 1 1 calc GR . . . .
H23B H 0.362285 -0.001442 0.681604 0.093 Uiso 1 1 calc GR . . . .
H23C H 0.472109 0.036426 0.654210 0.093 Uiso 1 1 calc GR . . . .
C24 C 0.5846(4) -0.07149(17) 0.7512(2) 0.0532(9) Uani 1 1 d . . . . .
H24A H 0.633625 -0.064248 0.709922 0.080 Uiso 1 1 calc GR . . . .
H24B H 0.530473 -0.105469 0.740822 0.080 Uiso 1 1 calc GR . . . .
H24C H 0.632141 -0.083216 0.791785 0.080 Uiso 1 1 calc GR . . . .


_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 C16 1.839(3) . ?
Si1 C17 1.868(4) . ?
Si1 C18 1.863(4) . ?
Si1 C19 1.838(5) . ?
Si2 C21 1.846(3) . ?
Si2 C22 1.841(4) . ?
Si2 C23 1.866(4) . ?
Si2 C24 1.856(4) . ?
C1 C2 1.407(4) . ?
C1 C14 1.406(4) . ?
C1 C15 1.437(5) . ?
C2 C3 1.519(4) . ?
C2 C11 1.397(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.511(4) . ?
C3 C10 1.603(4) 2_655 ?
C4 C5 1.392(4) . ?
C4 C9 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(4) . ?
C8 C9 1.403(4) . ?
C8 C20 1.437(4) . ?
C9 C10 1.517(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.504(4) . ?
C11 C12 1.399(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.197(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.201(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C16 Si1 C17 107.80(18) . . ?
C16 Si1 C18 106.80(16) . . ?
C18 Si1 C17 110.42(18) . . ?
C19 Si1 C16 110.0(2) . . ?
C19 Si1 C17 110.1(2) . . ?
C19 Si1 C18 111.58(19) . . ?
C21 Si2 C23 106.40(17) . . ?
C21 Si2 C24 106.85(17) . . ?
C22 Si2 C21 111.06(19) . . ?
C22 Si2 C23 110.6(2) . . ?
C22 Si2 C24 110.1(2) . . ?
C24 Si2 C23 111.7(2) . . ?
C2 C1 C15 122.0(3) . . ?
C14 C1 C2 119.1(3) . . ?
C14 C1 C15 118.9(3) . . ?
C1 C2 C3 123.6(3) . . ?
C11 C2 C1 119.1(3) . . ?
C11 C2 C3 117.3(3) . . ?
C2 C3 H3 108.5 . . ?
C2 C3 C10 113.6(2) . 2_655 ?
C4 C3 C2 107.4(2) . . ?
C4 C3 H3 108.5 . . ?
C4 C3 C10 110.1(2) . 2_655 ?
C10 C3 H3 108.5 2_655 . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 C9 120.8(3) . . ?
C9 C4 C3 116.9(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 C20 121.3(3) . . ?
C9 C8 C20 119.3(3) . . ?
C4 C9 C8 119.4(3) . . ?
C4 C9 C10 117.3(2) . . ?
C8 C9 C10 123.3(3) . . ?
C3 C10 H10 108.2 2_655 . ?
C9 C10 C3 113.2(2) . 2_655 ?
C9 C10 H10 108.2 . . ?
C11 C10 C3 111.4(2) . 2_655 ?
C11 C10 C9 107.6(2) . . ?
C11 C10 H10 108.2 . . ?
C2 C11 C10 116.8(2) . . ?
C2 C11 C12 120.6(3) . . ?
C12 C11 C10 122.6(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C1 C14 H14 119.5 . . ?
C13 C14 C1 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C1 174.2(3) . . ?
C15 C16 Si1 173.0(3) . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C8 176.3(3) . . ?
C20 C21 Si2 169.6(3) . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 -134.8(3) . . . . ?
C1 C2 C3 C10 103.2(3) . . . 2_655 ?
C1 C2 C11 C10 -177.7(3) . . . . ?
C1 C2 C11 C12 1.7(4) . . . . ?
C2 C1 C14 C13 0.7(4) . . . . ?
C2 C3 C4 C5 136.2(3) . . . . ?
C2 C3 C4 C9 -47.4(3) . . . . ?
C2 C11 C12 C13 0.1(4) . . . . ?
C3 C2 C11 C10 3.8(4) . . . . ?
C3 C2 C11 C12 -176.8(3) . . . . ?
C3 C4 C5 C6 176.5(3) . . . . ?
C3 C4 C9 C8 -176.4(3) . . . . ?
C3 C4 C9 C10 3.6(4) . . . . ?
C3 C10 C11 C2 76.9(3) 2_655 . . . ?
C3 C10 C11 C12 -102.5(3) 2_655 . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C4 C9 C10 C3 -79.5(3) . . . 2_655 ?
C4 C9 C10 C11 44.0(3) . . . . ?
C5 C4 C9 C8 0.1(4) . . . . ?
C5 C4 C9 C10 -179.9(3) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C6 C7 C8 C20 -179.9(3) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
C8 C9 C10 C3 100.4(3) . . . 2_655 ?
C8 C9 C10 C11 -136.0(3) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
C9 C10 C11 C2 -47.7(3) . . . . ?
C9 C10 C11 C12 132.9(3) . . . . ?
C10 C3 C4 C5 -99.6(3) 2_655 . . . ?
C10 C3 C4 C9 76.8(3) 2_655 . . . ?
C10 C11 C12 C13 179.4(3) . . . . ?
C11 C2 C3 C4 43.6(3) . . . . ?
C11 C2 C3 C10 -78.4(3) . . . 2_655 ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C12 C13 C14 C1 1.1(5) . . . . ?
C14 C1 C2 C3 176.3(3) . . . . ?
C14 C1 C2 C11 -2.1(4) . . . . ?
C15 C1 C2 C3 -3.9(4) . . . . ?
C15 C1 C2 C11 177.7(3) . . . . ?
C15 C1 C14 C13 -179.1(3) . . . . ?
C20 C8 C9 C4 180.0(3) . . . . ?
C20 C8 C9 C10 0.0(4) . . . . ?
C22 Si2 C21 C20 -177.1(16) . . . . ?
C23 Si2 C21 C20 -56.7(17) . . . . ?
C24 Si2 C21 C20 62.8(16) . . . . ?

_olex2_date_sample_data_collection 2021-04-26
_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 1.515
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_syn-5
_database_code_depnum_ccdc_archive 'CCDC 2163882'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was aders34

_audit_creation_date             2022-02-15
_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
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H20'
_chemical_formula_sum            'C36 H20'
_chemical_formula_weight         452.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H20'
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      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                   10.1803(3)
_cell_length_b                   10.4962(3)
_cell_length_c                   11.2236(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.591(3)
_cell_angle_gamma                90
_cell_volume                     1149.36(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10116
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9330
_cell_measurement_theta_min      4.5050
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (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    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0165
-1 0 0 0.0165
0 1 -1 0.1385
0 -1 1 0.1385
0 -1 -1 0.0858
0 1 1 0.0858

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
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
1.0007 -0.0023 0.0008 -0.1575 0.0046 0.0128
-1.0007 0.0023 -0.0008 0.1575 -0.0046 -0.0128
0.0042 1.0045 -1.0035 0.0390 0.1807 -0.0906
-0.0042 -1.0045 1.0035 -0.0390 -0.1807 0.0906
0.0060 -1.0018 -1.0029 0.0573 0.0734 0.1830
-0.0060 1.0018 1.0029 -0.0573 -0.0734 -0.1830

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18751
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.398
_diffrn_reflns_theta_min         4.532
_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 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -21.00   1.00    4.00    --  -38.50 -44.00 168.45   48
  2  ω     15.00 112.00   1.00    4.00    --   42.32  71.00  51.70   97
  3  ω     12.00  41.00   1.00    4.00    --   42.32  78.00 106.10   29
  4  ω    -21.00  63.00   1.00    4.00    --   42.32 -77.00 -60.00   84
  5  ω     17.00 107.00   1.00    4.00    --   42.32  70.00  92.71   90
  6  ω    -19.00  72.00   1.00    4.00    --   42.32 -77.00  30.00   91
  7  ω     24.00 109.00   1.00    4.00    --   42.32  57.00 -30.00   85
  8  ω     12.00  41.00   1.00    4.00    --   42.32  79.00 -89.14   29
  9  ω     11.00  39.00   1.00    4.00    --   42.32  80.00-169.87   28
 10  ω     18.00 111.00   1.00    4.00    --   42.32  57.00-180.00   93
 11  ω     12.00  37.00   1.00    4.00    --   42.32  81.00 -42.85   25
 12  ω     83.00 114.00   1.00    4.00    --   42.32  37.00 -60.00   31
 13  ω     11.00  55.00   1.00    4.00    --   42.32 -99.00 120.00   44
 14  ω     17.00  65.00   1.00    4.00    --   42.32  57.00 -90.00   48
 15  ω     22.00  68.00   1.00    4.00    --   42.32  37.00 -60.00   46
 16  ω     17.00  48.00   1.00    4.00    --   42.32  57.00  30.00   31
 17  ω     80.00 109.00   1.00    4.00    --   42.32  57.00 -90.00   29
 18  ω    -21.00  66.00   1.00    4.00    --   42.32 -77.00-180.00   87
 19  ω     87.00 116.00   1.00   15.00    --  111.00  53.00  91.65   29
 20  ω     84.00 118.00   1.00   15.00    --  111.00  63.00-161.56   34
 21  ω     85.00 113.00   1.00   15.00    --  111.00  60.00-171.14   28
 22  ω    129.00 158.00   1.00   15.00    --  111.00  60.00-132.43   29
 23  ω     34.00 107.00   1.00   15.00    --  111.00 -94.00  30.00   73
 24  ω     91.00 172.00   1.00   15.00    --  111.00  45.00 150.00   81
 25  ω     91.00 120.00   1.00   15.00    --  111.00  45.00 120.00   29
 26  ω     33.00 107.00   1.00   15.00    --  111.00 -94.00 150.00   74
 27  ω     32.00 105.00   1.00   15.00    --  111.00 -94.00 -30.00   73
 28  ω     44.00 130.00   1.00   15.00    --  111.00 -45.00 120.00   86
 29  ω     77.00 112.00   1.00   15.00    --  111.00-125.00-120.00   35
 30  ω     63.00 107.00   1.00   15.00    --  111.00 -94.00  90.00   44
 31  ω     89.00 168.00   1.00   15.00    --  111.00  45.00 -30.00   79
 32  ω     42.00 113.00   1.00   15.00    --  111.00-125.00 -60.00   71
 33  ω     85.00 116.00   1.00   15.00    --  111.00  60.00-132.43   31
 34  ω     85.00 114.00   1.00   15.00    --  111.00  61.00 -90.00   29
 35  ω     84.00 114.00   1.00   15.00    --  111.00  63.00 -80.15   30
 36  ω    131.00 168.00   1.00   15.00    --  111.00  56.00 130.38   37
 37  ω    138.00 167.00   1.00   15.00    --  111.00  70.00  10.66   29
 38  ω     85.00 118.00   1.00   15.00    --  111.00  61.00-120.00   33
 39  ω    136.00 167.00   1.00   15.00    --  111.00  61.00 -60.00   31
 40  ω     83.00 111.00   1.00   15.00    --  111.00  70.00  10.66   28
 41  ω     52.00  85.00   1.00   15.00    --  111.00 -61.00-120.00   33
 42  ω    105.00 136.00   1.00   15.00    --  111.00 -61.00-120.00   31
 43  ω     87.00 113.00   1.00   15.00    --  111.00  56.00 130.38   26
 44  ω     85.00 113.00   1.00   15.00    --  111.00  61.00  90.00   28
 45  ω     85.00 115.00   1.00   15.00    --  111.00  61.00 -60.00   30
 46  ω     86.00 115.00   1.00   15.00    --  111.00  61.00  30.00   29
 47  ω    153.00 178.00   1.00   15.00    --  111.00  69.00 -28.24   25
 48  ω     85.00 161.00   1.00   15.00    --  111.00  61.00   0.00   76
 49  ω     86.00 111.00   1.00   15.00    --  111.00  61.00  60.00   25
 50  ω     85.00 177.00   1.00   15.00    --  111.00  61.00-150.00   92
 51  ω     83.00 112.00   1.00   15.00    --  111.00  69.00 -28.24   29
 52  ω     41.00 116.00   1.00   15.00    --  111.00 -45.00   0.00   75
 53  ω     85.00 114.00   1.00   15.00    --  111.00  61.00 -30.00   29
 54  ω     89.00 175.00   1.00   15.00    --  111.00  45.00-180.00   86
 55  ω     85.00 114.00   1.00   15.00    --  111.00  61.00 150.00   29
 56  ω     91.00 178.00   1.00   15.00    --  111.00  35.00  96.50   87
 57  ω     91.00 176.00   1.00   15.00    --  111.00  45.00 -90.00   85
 58  ω     89.00 173.00   1.00   15.00    --  111.00  45.00  60.00   84
 59  ω     85.00 113.00   1.00   15.00    --  111.00  60.00 113.78   28
 60  ω    139.00 164.00   1.00   15.00    --  111.00  53.00  91.65   25
 61  ω     87.00 116.00   1.00   15.00    --  111.00  53.00-176.66   29
;
_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      -0.1573758000
_diffrn_orient_matrix_UB_12      -0.0092862000
_diffrn_orient_matrix_UB_13      -0.0487651000
_diffrn_orient_matrix_UB_21      0.0048150000
_diffrn_orient_matrix_UB_22      0.0534375000
_diffrn_orient_matrix_UB_23      -0.1265142000
_diffrn_orient_matrix_UB_31      0.0125382000
_diffrn_orient_matrix_UB_32      -0.1363690000
_diffrn_orient_matrix_UB_33      -0.0462103000
_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                2111
_reflns_number_total             2395
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     43.55
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (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         0.246
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.042
_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)+(0.0539P)²+0.3739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1022
_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 0.31258(11) 0.32971(11) 0.63595(11) 0.0215(2) Uani 1 1 d . . . . .
C2 C 0.42011(11) 0.38635(11) 0.59956(11) 0.0210(2) Uani 1 1 d . . . . .
C3 C 0.45141(11) 0.35370(11) 0.47935(11) 0.0212(2) Uani 1 1 d . . . . .
H3 H 0.4064(14) 0.2737(14) 0.4463(13) 0.020(3) Uiso 1 1 d . . . . .
C4 C 0.60528(11) 0.34298(11) 0.50412(11) 0.0219(2) Uani 1 1 d . . . . .
C5 C 0.66467(12) 0.24978(11) 0.44810(11) 0.0247(3) Uani 1 1 d . . . . .
H5 H 0.6052(15) 0.1867(15) 0.3920(14) 0.027(4) Uiso 1 1 d . . . . .
C6 C 0.80529(13) 0.25079(12) 0.46455(12) 0.0274(3) Uani 1 1 d . . . . .
H6 H 0.8445(16) 0.1872(16) 0.4199(15) 0.034(4) Uiso 1 1 d . . . . .
C7 C 0.88647(12) 0.34272(12) 0.53903(12) 0.0268(3) Uani 1 1 d . . . . .
H7 H 0.9857(15) 0.3439(14) 0.5533(14) 0.027(4) Uiso 1 1 d . . . . .
C8 C 0.82833(12) 0.43523(12) 0.59885(11) 0.0235(3) Uani 1 1 d . . . . .
C9 C 0.68563(11) 0.43671(11) 0.57915(11) 0.0218(2) Uani 1 1 d . . . . .
C10 C 0.61156(11) 0.54082(11) 0.62747(11) 0.0211(2) Uani 1 1 d . . . . .
H10 H 0.6769(14) 0.5860(14) 0.6955(14) 0.023(3) Uiso 1 1 d . . . . .
C11 C 0.49900(11) 0.48166(11) 0.67331(11) 0.0215(2) Uani 1 1 d . . . . .
C12 C 0.46890(12) 0.52329(11) 0.78033(11) 0.0231(3) Uani 1 1 d . . . . .
H12 H 0.5245(14) 0.5905(14) 0.8313(13) 0.022(3) Uiso 1 1 d . . . . .
C13 C 0.35985(12) 0.46968(12) 0.81448(11) 0.0248(3) Uani 1 1 d . . . . .
H13 H 0.3404(15) 0.4985(15) 0.8896(15) 0.032(4) Uiso 1 1 d . . . . .
C14 C 0.28273(12) 0.37277(12) 0.74367(11) 0.0238(3) Uani 1 1 d . . . . .
H14 H 0.2064(15) 0.3324(14) 0.7681(14) 0.028(4) Uiso 1 1 d . . . . .
C15 C 0.23233(11) 0.22837(11) 0.56422(11) 0.0227(3) Uani 1 1 d . . . . .
C16 C 0.16560(12) 0.14260(12) 0.50762(12) 0.0270(3) Uani 1 1 d . . . . .
H16 H 0.1101(17) 0.0758(17) 0.4619(16) 0.038(4) Uiso 1 1 d . . . . .
C17 C 0.91640(12) 0.52760(12) 0.67673(12) 0.0258(3) Uani 1 1 d . . . . .
C18 C 0.99488(14) 0.60127(14) 0.74033(13) 0.0328(3) Uani 1 1 d . . . . .
H18 H 1.0570(19) 0.6594(19) 0.7872(17) 0.049(5) 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 C2 1.4049(15) . ?
C1 C14 1.4029(16) . ?
C1 C15 1.4392(17) . ?
C2 C3 1.5116(15) . ?
C2 C11 1.3969(17) . ?
C3 H3 0.977(14) . ?
C3 C4 1.5149(15) . ?
C3 C10 1.6234(16) 3_666 ?
C4 C5 1.3911(16) . ?
C4 C9 1.3974(17) . ?
C5 H5 0.992(15) . ?
C5 C6 1.3902(17) . ?
C6 H6 0.986(17) . ?
C6 C7 1.3850(18) . ?
C7 H7 0.977(15) . ?
C7 C8 1.4040(17) . ?
C8 C9 1.4057(16) . ?
C8 C17 1.4355(17) . ?
C9 C10 1.5134(15) . ?
C10 H10 0.980(15) . ?
C10 C11 1.5165(15) . ?
C11 C12 1.3920(16) . ?
C12 H12 0.980(15) . ?
C12 C13 1.3925(16) . ?
C13 H13 0.968(16) . ?
C13 C14 1.3880(17) . ?
C14 H14 0.990(15) . ?
C15 C16 1.1955(18) . ?
C16 H16 0.954(18) . ?
C17 C18 1.1916(19) . ?
C18 H18 0.927(19) . ?

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 C15 121.00(10) . . ?
C14 C1 C2 119.52(11) . . ?
C14 C1 C15 119.48(10) . . ?
C1 C2 C3 122.95(10) . . ?
C11 C2 C1 119.65(10) . . ?
C11 C2 C3 117.33(10) . . ?
C2 C3 H3 109.8(8) . . ?
C2 C3 C4 108.87(9) . . ?
C2 C3 C10 111.42(9) . 3_666 ?
C4 C3 H3 110.7(8) . . ?
C4 C3 C10 110.84(9) . 3_666 ?
C10 C3 H3 105.2(8) 3_666 . ?
C5 C4 C3 121.96(11) . . ?
C5 C4 C9 120.82(10) . . ?
C9 C4 C3 117.07(10) . . ?
C4 C5 H5 119.4(8) . . ?
C6 C5 C4 119.90(11) . . ?
C6 C5 H5 120.5(8) . . ?
C5 C6 H6 118.6(9) . . ?
C7 C6 C5 119.99(11) . . ?
C7 C6 H6 121.4(9) . . ?
C6 C7 H7 121.2(9) . . ?
C6 C7 C8 120.67(11) . . ?
C8 C7 H7 118.1(9) . . ?
C7 C8 C9 119.36(11) . . ?
C7 C8 C17 118.89(10) . . ?
C9 C8 C17 121.74(11) . . ?
C4 C9 C8 119.20(10) . . ?
C4 C9 C10 117.29(10) . . ?
C8 C9 C10 123.36(11) . . ?
C3 C10 H10 106.4(8) 3_666 . ?
C9 C10 C3 111.10(9) . 3_666 ?
C9 C10 H10 109.4(8) . . ?
C9 C10 C11 109.14(9) . . ?
C11 C10 C3 110.64(9) . 3_666 ?
C11 C10 H10 110.2(8) . . ?
C2 C11 C10 117.03(10) . . ?
C12 C11 C2 120.34(10) . . ?
C12 C11 C10 122.55(11) . . ?
C11 C12 H12 119.8(8) . . ?
C11 C12 C13 120.00(11) . . ?
C13 C12 H12 120.2(8) . . ?
C12 C13 H13 119.4(9) . . ?
C14 C13 C12 120.24(11) . . ?
C14 C13 H13 120.3(9) . . ?
C1 C14 H14 118.7(9) . . ?
C13 C14 C1 120.22(10) . . ?
C13 C14 H14 121.1(9) . . ?
C16 C15 C1 178.20(12) . . ?
C15 C16 H16 178.3(10) . . ?
C18 C17 C8 176.78(13) . . ?
C17 C18 H18 177.8(12) . . ?

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 -137.99(11) . . . . ?
C1 C2 C3 C10 99.47(12) . . . 3_666 ?
C1 C2 C11 C10 -178.76(10) . . . . ?
C1 C2 C11 C12 -1.96(17) . . . . ?
C2 C1 C14 C13 -0.69(17) . . . . ?
C2 C3 C4 C5 140.70(11) . . . . ?
C2 C3 C4 C9 -43.78(13) . . . . ?
C2 C11 C12 C13 0.13(18) . . . . ?
C3 C2 C11 C10 -1.72(15) . . . . ?
C3 C2 C11 C12 175.08(10) . . . . ?
C3 C4 C5 C6 174.06(11) . . . . ?
C3 C4 C9 C8 -176.27(10) . . . . ?
C3 C4 C9 C10 -0.64(15) . . . . ?
C3 C10 C11 C2 79.75(12) 3_666 . . . ?
C3 C10 C11 C12 -96.97(13) 3_666 . . . ?
C4 C5 C6 C7 1.54(18) . . . . ?
C4 C9 C10 C3 -78.19(12) . . . 3_666 ?
C4 C9 C10 C11 44.08(13) . . . . ?
C5 C4 C9 C8 -0.70(17) . . . . ?
C5 C4 C9 C10 174.93(10) . . . . ?
C5 C6 C7 C8 0.21(19) . . . . ?
C6 C7 C8 C9 -2.19(18) . . . . ?
C6 C7 C8 C17 179.06(11) . . . . ?
C7 C8 C9 C4 2.41(17) . . . . ?
C7 C8 C9 C10 -172.93(11) . . . . ?
C8 C9 C10 C3 97.24(12) . . . 3_666 ?
C8 C9 C10 C11 -140.49(11) . . . . ?
C9 C4 C5 C6 -1.29(18) . . . . ?
C9 C10 C11 C2 -42.79(13) . . . . ?
C9 C10 C11 C12 140.49(11) . . . . ?
C10 C3 C4 C5 -96.41(13) 3_666 . . . ?
C10 C3 C4 C9 79.11(12) 3_666 . . . ?
C10 C11 C12 C13 176.75(11) . . . . ?
C11 C2 C3 C4 45.08(13) . . . . ?
C11 C2 C3 C10 -77.46(12) . . . 3_666 ?
C11 C12 C13 C14 1.43(18) . . . . ?
C12 C13 C14 C1 -1.15(18) . . . . ?
C14 C1 C2 C3 -174.63(10) . . . . ?
C14 C1 C2 C11 2.23(17) . . . . ?
C15 C1 C2 C3 5.21(17) . . . . ?
C15 C1 C2 C11 -177.92(10) . . . . ?
C15 C1 C14 C13 179.46(11) . . . . ?
C17 C8 C9 C4 -178.88(11) . . . . ?
C17 C8 C9 C10 5.78(17) . . . . ?

_olex2_date_sample_data_collection 2022-02-14
_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.717
####################################################################### 
# 
# 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 2163880'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was aders32_twin1_hklf4

_audit_creation_date             2021-11-03
_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
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 O2'
_chemical_formula_sum            'C24 H22 O2'
_chemical_formula_weight         342.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H22 O2'

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'
O O 0.0492 0.0322 '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                   9.2137(3)
_cell_length_b                   10.7277(4)
_cell_length_c                   11.1202(3)
_cell_angle_alpha                91.128(3)
_cell_angle_beta                 106.294(3)
_cell_angle_gamma                112.674(3)
_cell_volume                     963.26(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8790
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.4170
_cell_measurement_theta_min      4.1880
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.799
_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    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0959
-1 0 0 0.0806
-1 0 -1 0.1044
1 0 -1 0.0510
1 0 1 0.0904
0 -1 0 0.0384
0 1 0 0.0606
-1 -1 0 0.0730
0 1 1 0.0787
-1 1 1 0.0788
1 -1 0 0.0742
-1 1 0 0.0779
0 -1 1 0.0925
3 0 -7 0.0643
-6 0 2 0.0783

_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17949
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.395
_diffrn_reflns_theta_min         4.186
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_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  30.00   1.00    1.00    --  -38.50  37.00  90.00   87
  2  ω    -57.00  26.00   1.00    1.00    --  -38.50  37.00-180.00   83
  3  ω    -44.00  18.00   1.00    1.00    --  -38.50  37.00 -90.00   62
  4  ω    -58.00  17.00   1.00    1.00    --  -38.50  37.00   0.00   75
  5  ω     44.00  82.00   1.00    1.00    --   42.70-125.00-120.00   38
  6  ω     22.00  55.00   1.00    1.00    --   42.70  37.00 -60.00   33
  7  ω     13.00  38.00   1.00    1.00    --   42.70  77.00-172.00   25
  8  ω     16.00 104.00   1.00    1.00    --   42.70  65.00-174.00   88
  9  ω     32.00  76.00   1.00    1.00    --   42.70 -99.00  30.00   44
 10  ω     26.00  56.00   1.00    1.00    --   42.70  57.00 150.00   30
 11  ω     18.00 103.00   1.00    1.00    --   42.70  57.00  90.00   85
 12  ω     24.00 101.00   1.00    1.00    --   42.70  37.00  30.00   77
 13  ω     27.00  92.00   1.00    1.00    --   42.70  57.00 -60.00   65
 14  ω     12.00  42.00   1.00    1.00    --   42.70  81.00  37.91   30
 15  ω     12.00  38.00   1.00    1.00    --   42.70  78.00-107.99   26
 16  ω     12.00  41.00   1.00    1.00    --   42.70  81.00 -34.51   29
 17  ω     85.00 143.00   1.00    2.00    --  111.00  61.00  30.00   58
 18  ω     78.00 107.00   1.00    2.00    --  111.00-102.00  74.04   29
 19  ω    129.00 178.00   1.00    2.00    --  111.00  70.00  95.89   49
 20  ω     85.00 174.00   1.00    2.00    --  111.00  59.00 -14.88   89
 21  ω     82.00 107.00   1.00    2.00    --  111.00 -94.00-150.00   25
 22  ω    129.00 172.00   1.00    2.00    --  111.00  45.00-150.00   43
 23  ω    146.00 177.00   1.00    2.00    --  111.00  63.00-138.56   31
 24  ω     90.00 117.00   1.00    2.00    --  111.00  45.00 150.00   27
 25  ω     90.00 115.00   1.00    2.00    --  111.00  45.00  90.00   25
 26  ω    122.00 151.00   1.00    2.00    --  111.00  45.00  90.00   29
 27  ω     43.00  69.00   1.00    2.00    --  111.00 -61.00 -30.00   26
 28  ω     88.00 137.00   1.00    2.00    --  111.00 -61.00 -30.00   49
 29  ω     47.00  74.00   1.00    2.00    --  111.00-125.00 -60.00   27
 30  ω     85.00 113.00   1.00    2.00    --  111.00  61.00 -30.00   28
 31  ω     83.00 121.00   1.00    2.00    --  111.00  70.00  95.89   38
 32  ω     91.00 116.00   1.00    2.00    --  111.00  45.00-150.00   25
 33  ω     85.00 178.00   1.00    2.00    --  111.00  61.00 120.00   93
 34  ω     84.00 129.00   1.00    2.00    --  111.00  63.00-138.56   45
 35  ω     89.00 120.00   1.00    2.00    --  111.00  45.00 -60.00   31
 36  ω    131.00 173.00   1.00    2.00    --  111.00  61.00-180.00   42
 37  ω     84.00 132.00   1.00    2.00    --  111.00  65.00-106.17   48
 38  ω     87.00 157.00   1.00    2.00    --  111.00  61.00   5.79   70
 39  ω     85.00 111.00   1.00    2.00    --  111.00  61.00-180.00   26
 40  ω     66.00 107.00   1.00    2.00    --  111.00-125.00   0.00   41
 41  ω     85.00 113.00   1.00    2.00    --  111.00  61.00  60.00   28
 42  ω     56.00 113.00   1.00    2.00    --  111.00-125.00 150.00   57
 43  ω    146.00 176.00   1.00    2.00    --  111.00  61.00-120.00   30
 44  ω     86.00 114.00   1.00    2.00    --  111.00  61.00 -90.00   28
 45  ω    124.00 168.00   1.00    2.00    --  111.00  61.00 -90.00   44
 46  ω     32.00  79.00   1.00    2.00    --  111.00 -94.00-150.00   47
 47  ω     90.00 178.00   1.00    2.00    --  111.00  45.00  60.00   88
 48  ω     85.00 157.00   1.00    2.00    --  111.00  61.00 150.00   72
 49  ω     85.00 113.00   1.00    2.00    --  111.00  61.00-150.00   28
 50  ω    142.00 174.00   1.00    2.00    --  111.00  61.00-150.00   32
 51  ω     85.00 120.00   1.00    2.00    --  111.00  61.00 -60.00   35
 52  ω    125.00 162.00   1.00    2.00    --  111.00  61.00 -60.00   37
 53  ω     85.00 124.00   1.00    2.00    --  111.00  61.00   0.00   39
 54  ω    152.00 177.00   1.00    2.00    --  111.00  61.00   0.00   25
 55  ω     85.00 116.00   1.00    2.00    --  111.00  61.00  90.00   31
 56  ω     92.00 127.00   1.00    2.00    --  111.00  45.00  30.00   35
 57  ω     88.00 169.00   1.00    2.00    --  111.00  46.00 -28.94   81
 58  ω     85.00 128.00   1.00    2.00    --  111.00  61.00-120.00   43
 59  ω     43.00  97.00   1.00    2.00    --  111.00-125.00-180.00   54
 60  ω     77.00 113.00   1.00    2.00    --  111.00-125.00 -60.00   36
 61  ω     71.00 108.00   1.00    2.00    --  111.00-107.00  44.00   37
 62  ω    114.00 169.00   1.00    2.00    --  111.00 125.00   0.00   55
 63  ω     36.00  64.00   1.00    2.00    --  111.00-107.00  44.00   28
 64  ω     97.00 124.00   1.00    2.00    --  111.00 -77.00 -90.00   27
 65  ω     71.00 106.00   1.00    2.00    --  111.00 -94.00-180.00   35
 66  ω    122.00 176.00   1.00    2.00    --  111.00 125.00  60.00   54
 67  ω     33.00  60.00   1.00    2.00    --  111.00 -94.00-180.00   27
 68  ω     88.00 113.00   1.00    2.00    --  111.00-125.00  30.00   25
 69  ω     82.00 111.00   1.00    2.00    --  111.00-125.00-150.00   29
 70  ω     45.00  78.00   1.00    2.00    --  111.00 -45.00   0.00   33
 71  ω     85.00 175.00   1.00    2.00    --  111.00  60.00 166.32   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_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                3196
_reflns_number_total             3951
_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 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         0.203
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.049
_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)+(0.0657P)²+0.0887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1113
_refine_special_details          
;
Crystal was non-merohedrically twinned,
 component 2 rotated by 5.1 deg. around 
[0.40 -0.91 -0.06] (reciprocal) or [0.16 -0.99 -0.04] (direct).
Only the main domain was taken into account for structure refinement.
One molecule is disordered at a center of inversion. 
Hydrogen atoms were refined isotropically.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O2(0.5) H2(0.5) O3(0.5) H3(0.5) C13(0.5) C14(0.5) H14(0.5)
 C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) C18(0.5) H18(0.5) C19(0.5)
 C20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5)
 C25(0.5) H25(0.5) C26(0.5) C27(0.5) C28(0.5) C29(0.5) C30(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) C33(0.5)
 C34(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5)
;
_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
O1 O 0.46338(13) 0.42732(9) 0.33004(8) 0.0517(3) Uani 1 1 d . . . . .
H1 H 0.425(3) 0.488(3) 0.352(2) 0.110(8) Uiso 1 1 d . . . . .
C1 C 0.88173(14) 0.82572(10) 0.26389(10) 0.0367(3) Uani 1 1 d . . . . .
C2 C 0.96171(15) 0.86691(12) 0.17564(11) 0.0413(3) Uani 1 1 d . . . . .
H2A H 0.9226(17) 0.8060(15) 0.0944(14) 0.045(4) Uiso 1 1 d . . . . .
C3 C 1.10128(15) 0.99345(12) 0.19951(12) 0.0433(3) Uani 1 1 d . . . . .
H3A H 1.1555(18) 1.0192(15) 0.1335(14) 0.046(4) Uiso 1 1 d . . . . .
C4 C 1.15909(15) 1.07720(11) 0.31157(11) 0.0400(3) Uani 1 1 d . . . . .
H4 H 1.2583(18) 1.1663(15) 0.3296(13) 0.046(4) Uiso 1 1 d . . . . .
C5 C 1.08051(13) 1.03956(10) 0.40706(10) 0.0344(2) Uani 1 1 d . . . . .
C6 C 1.13788(13) 1.12435(11) 0.52287(11) 0.0363(3) Uani 1 1 d . . . . .
H6 H 1.2331(18) 1.2111(15) 0.5386(13) 0.044(4) Uiso 1 1 d . . . . .
C7 C 1.06113(13) 1.08811(10) 0.61600(10) 0.0338(2) Uani 1 1 d . . . . .
C8 C 0.74394(14) 0.69522(11) 0.24134(10) 0.0386(3) Uani 1 1 d . . . . .
C9 C 0.63306(15) 0.58586(11) 0.22733(10) 0.0404(3) Uani 1 1 d . . . . .
C10 C 0.49856(16) 0.44843(11) 0.21177(10) 0.0442(3) Uani 1 1 d . . . . .
C11 C 0.5565(2) 0.33919(13) 0.18288(15) 0.0579(4) Uani 1 1 d . . . . .
H11A H 0.671(3) 0.353(2) 0.257(2) 0.083(6) Uiso 1 1 d . . . . .
H11B H 0.578(2) 0.3479(17) 0.1014(16) 0.062(4) Uiso 1 1 d . . . . .
H11C H 0.467(2) 0.2456(19) 0.1781(16) 0.068(5) Uiso 1 1 d . . . . .
C12 C 0.34175(17) 0.43523(15) 0.11016(12) 0.0543(4) Uani 1 1 d . . . . .
H12A H 0.251(2) 0.3428(19) 0.1060(16) 0.069(5) Uiso 1 1 d . . . . .
H12B H 0.359(2) 0.4427(16) 0.0258(16) 0.059(4) Uiso 1 1 d . . . . .
H12C H 0.304(2) 0.5089(19) 0.1329(17) 0.067(5) Uiso 1 1 d . . . . .
O2 O 0.3350(3) 0.5737(2) 0.42249(18) 0.0485(5) Uani 0.5 1 d . . P A -1
H2 H 0.377(6) 0.584(4) 0.495(5) 0.057(11) Uiso 0.5 1 d . . P B -1
O3 O 0.5680(4) 1.3588(2) -0.4558(2) 0.0497(5) Uani 0.5 1 d . . P A -1
H3 H 0.550(7) 1.388(5) -0.539(5) 0.095(18) Uiso 0.5 1 d . . P C -1
C13 C 0.2197(6) 0.7467(4) 0.0323(5) 0.0352(8) Uani 0.5 1 d . . P A -1
C14 C 0.0810(6) 0.6741(5) -0.0667(5) 0.0467(10) Uani 0.5 1 d . . P A -1
H14 H -0.007(5) 0.590(4) -0.046(4) 0.061(12) Uiso 0.5 1 d . . P D -1
C15 C 0.0622(5) 0.7114(5) -0.1893(4) 0.0489(9) Uani 0.5 1 d . . P A -1
H15 H -0.032(6) 0.654(5) -0.255(4) 0.073(13) Uiso 0.5 1 d . . P E -1
C16 C 0.1836(5) 0.8208(5) -0.2108(4) 0.0404(8) Uani 0.5 1 d . . P A -1
H16 H 0.173(4) 0.850(4) -0.298(3) 0.048(9) Uiso 0.5 1 d . . P F -1
C17 C 0.3322(5) 0.9001(4) -0.1126(4) 0.0301(7) Uani 0.5 1 d . . P A -1
C18 C 0.4578(6) 1.0125(4) -0.1335(4) 0.0305(8) Uani 0.5 1 d . . P A -1
H18 H 0.441(4) 1.035(3) -0.222(3) 0.034(7) Uiso 0.5 1 d . . P G -1
C19 C 0.6060(5) 1.0872(4) -0.0375(4) 0.0287(8) Uani 0.5 1 d . . P A -1
C20 C 0.7379(7) 1.2022(4) -0.0566(5) 0.0397(10) Uani 0.5 1 d . . P A -1
C21 C 0.8811(7) 1.2725(4) 0.0414(6) 0.0478(11) Uani 0.5 1 d . . P A -1
H21 H 0.978(6) 1.350(5) 0.032(4) 0.064(14) Uiso 0.5 1 d . . P H -1
C22 C 0.9030(5) 1.2305(4) 0.1644(4) 0.0457(9) Uani 0.5 1 d . . P A -1
H22 H 1.025(6) 1.285(4) 0.240(4) 0.063(11) Uiso 0.5 1 d . . P I -1
C23 C 0.7812(5) 1.1219(4) 0.1864(4) 0.0345(8) Uani 0.5 1 d . . P A -1
H23 H 0.794(4) 1.090(3) 0.274(3) 0.040(8) Uiso 0.5 1 d . . P J -1
C24 C 0.6292(5) 1.0471(4) 0.0875(4) 0.0287(7) Uani 0.5 1 d . . P A -1
C25 C 0.4996(5) 0.9361(4) 0.1089(4) 0.0270(8) Uani 0.5 1 d . . P A -1
H25 H 0.517(3) 0.906(3) 0.193(3) 0.029(7) Uiso 0.5 1 d . . P K -1
C26 C 0.3527(5) 0.8620(4) 0.0123(4) 0.0285(8) Uani 0.5 1 d . . P A -1
C27 C 0.2323(5) 0.7128(4) 0.1560(4) 0.0363(8) Uani 0.5 1 d . . P A -1
C28 C 0.2499(6) 0.6915(5) 0.2615(5) 0.0371(9) Uani 0.5 1 d . . P A -1
C29 C 0.2733(11) 0.6830(10) 0.3969(8) 0.0345(15) Uani 0.5 1 d . . P A -1
C30 C 0.1107(6) 0.6392(6) 0.4246(4) 0.0477(10) Uani 0.5 1 d . . P A -1
H30A H 0.070(4) 0.713(4) 0.409(3) 0.057(9) Uiso 0.5 1 d . . P L -1
H30B H 0.136(4) 0.635(3) 0.523(3) 0.047(8) Uiso 0.5 1 d . . P M -1
H30C H 0.037(5) 0.545(4) 0.364(3) 0.055(10) Uiso 0.5 1 d . . P N -1
C31 C 0.4018(5) 0.8146(4) 0.4768(4) 0.0480(10) Uani 0.5 1 d . . P A -1
H31A H 0.515(5) 0.837(4) 0.463(4) 0.073(11) Uiso 0.5 1 d . . P O -1
H31B H 0.431(6) 0.803(5) 0.583(5) 0.076(13) Uiso 0.5 1 d . . P P -1
H31C H 0.359(4) 0.887(3) 0.458(3) 0.039(7) Uiso 0.5 1 d . . P Q -1
C32 C 0.7190(5) 1.2417(4) -0.1851(4) 0.0422(8) Uani 0.5 1 d . . P A -1
C33 C 0.7041(6) 1.2710(5) -0.2905(5) 0.0413(10) Uani 0.5 1 d . . P A -1
C34 C 0.6899(10) 1.3081(10) -0.4198(8) 0.0357(16) Uani 0.5 1 d . . P A -1
C35 C 0.6318(8) 1.1746(5) -0.5135(5) 0.0602(13) Uani 0.5 1 d . . P A -1
H35A H 0.717(6) 1.128(4) -0.484(4) 0.081(13) Uiso 0.5 1 d . . P R -1
H35B H 0.638(6) 1.198(5) -0.601(5) 0.090(15) Uiso 0.5 1 d . . P S -1
H35C H 0.519(6) 1.104(5) -0.501(4) 0.075(11) Uiso 0.5 1 d . . P T -1
C36 C 0.8570(7) 1.4057(5) -0.4261(5) 0.0575(12) Uani 0.5 1 d . . P A -1
H36A H 0.882(5) 1.487(4) -0.370(4) 0.063(10) Uiso 0.5 1 d . . P U -1
H36B H 0.849(4) 1.430(3) -0.511(3) 0.048(8) Uiso 0.5 1 d . . P V -1
H36C H 0.969(8) 1.388(7) -0.382(6) 0.10(2) Uiso 0.5 1 d . . P W -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
O1 H1 0.91(3) . ?
O1 C10 1.4424(13) . ?
C1 C2 1.3686(16) . ?
C1 C7 1.4482(14) 2_776 ?
C1 C8 1.4394(14) . ?
C2 H2A 0.993(15) . ?
C2 C3 1.4196(15) . ?
C3 H3A 0.986(15) . ?
C3 C4 1.3631(16) . ?
C4 H4 1.002(15) . ?
C4 C5 1.4275(15) . ?
C5 C6 1.4023(14) . ?
C5 C7 1.4370(14) 2_776 ?
C6 H6 0.972(15) . ?
C6 C7 1.3924(16) . ?
C8 C9 1.1932(16) . ?
C9 C10 1.4833(14) . ?
C10 C11 1.525(2) . ?
C10 C12 1.518(2) . ?
C11 H11A 1.10(2) . ?
C11 H11B 0.980(17) . ?
C11 H11C 1.014(18) . ?
C12 H12A 1.011(18) . ?
C12 H12B 0.995(17) . ?
C12 H12C 1.030(19) . ?
O2 H2 0.78(5) . ?
O2 C29 1.489(10) . ?
O3 H3 0.97(5) . ?
O3 C34 1.395(10) . ?
C13 C14 1.365(5) . ?
C13 C26 1.440(5) . ?
C13 C27 1.414(7) . ?
C14 H14 1.04(4) . ?
C14 C15 1.411(7) . ?
C15 H15 0.94(5) . ?
C15 C16 1.354(6) . ?
C16 H16 1.01(4) . ?
C16 C17 1.420(5) . ?
C17 C18 1.391(5) . ?
C17 C26 1.438(6) . ?
C18 H18 1.00(3) . ?
C18 C19 1.396(5) . ?
C19 C20 1.430(5) . ?
C19 C24 1.446(6) . ?
C20 C21 1.375(6) . ?
C20 C32 1.481(7) . ?
C21 H21 0.99(5) . ?
C21 C22 1.433(8) . ?
C22 H22 1.12(5) . ?
C22 C23 1.354(5) . ?
C23 H23 1.03(3) . ?
C23 C24 1.431(4) . ?
C24 C25 1.405(5) . ?
C25 H25 0.99(3) . ?
C25 C26 1.393(4) . ?
C27 C28 1.178(8) . ?
C28 C29 1.470(11) . ?
C29 C30 1.510(11) . ?
C29 C31 1.501(9) . ?
C30 H30A 1.00(4) . ?
C30 H30B 1.06(3) . ?
C30 H30C 1.06(4) . ?
C31 H31A 1.03(4) . ?
C31 H31B 1.16(5) . ?
C31 H31C 1.00(3) . ?
C32 C33 1.204(8) . ?
C33 C34 1.483(10) . ?
C34 C35 1.568(11) . ?
C34 C36 1.514(9) . ?
C35 H35A 1.07(5) . ?
C35 H35B 1.02(5) . ?
C35 H35C 1.08(4) . ?
C36 H36A 0.97(4) . ?
C36 H36B 0.98(3) . ?
C36 H36C 1.10(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O1 H1 111.4(16) . . ?
C2 C1 C7 120.02(9) . 2_776 ?
C2 C1 C8 121.07(9) . . ?
C8 C1 C7 118.88(10) . 2_776 ?
C1 C2 H2A 119.2(8) . . ?
C1 C2 C3 121.16(10) . . ?
C3 C2 H2A 119.7(8) . . ?
C2 C3 H3A 118.6(8) . . ?
C4 C3 C2 120.56(11) . . ?
C4 C3 H3A 120.8(8) . . ?
C3 C4 H4 121.1(8) . . ?
C3 C4 C5 120.72(10) . . ?
C5 C4 H4 118.1(8) . . ?
C4 C5 C7 119.29(9) . 2_776 ?
C6 C5 C4 121.60(10) . . ?
C6 C5 C7 119.11(10) . 2_776 ?
C5 C6 H6 119.4(8) . . ?
C7 C6 C5 121.73(10) . . ?
C7 C6 H6 118.9(8) . . ?
C5 C7 C1 118.25(10) 2_776 2_776 ?
C6 C7 C1 122.58(9) . 2_776 ?
C6 C7 C5 119.17(9) . 2_776 ?
C9 C8 C1 177.26(14) . . ?
C8 C9 C10 178.42(15) . . ?
O1 C10 C9 108.94(8) . . ?
O1 C10 C11 106.57(11) . . ?
O1 C10 C12 108.66(10) . . ?
C9 C10 C11 109.81(11) . . ?
C9 C10 C12 111.07(11) . . ?
C12 C10 C11 111.64(11) . . ?
C10 C11 H11A 109.6(11) . . ?
C10 C11 H11B 109.2(10) . . ?
C10 C11 H11C 109.3(10) . . ?
H11A C11 H11B 108.9(14) . . ?
H11A C11 H11C 110.5(15) . . ?
H11B C11 H11C 109.3(13) . . ?
C10 C12 H12A 108.9(10) . . ?
C10 C12 H12B 110.9(9) . . ?
C10 C12 H12C 110.0(10) . . ?
H12A C12 H12B 108.5(13) . . ?
H12A C12 H12C 108.0(14) . . ?
H12B C12 H12C 110.4(14) . . ?
C29 O2 H2 107(3) . . ?
C34 O3 H3 116(3) . . ?
C14 C13 C26 120.1(4) . . ?
C14 C13 C27 120.6(4) . . ?
C27 C13 C26 119.3(4) . . ?
C13 C14 H14 116(2) . . ?
C13 C14 C15 121.3(5) . . ?
C15 C14 H14 123(2) . . ?
C14 C15 H15 117(3) . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 122(3) . . ?
C15 C16 H16 122(2) . . ?
C15 C16 C17 121.7(4) . . ?
C17 C16 H16 116(2) . . ?
C16 C17 C26 118.5(4) . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 C26 119.2(4) . . ?
C17 C18 H18 117.3(18) . . ?
C17 C18 C19 121.9(4) . . ?
C19 C18 H18 120.7(18) . . ?
C18 C19 C20 123.1(4) . . ?
C18 C19 C24 119.1(3) . . ?
C20 C19 C24 117.8(4) . . ?
C19 C20 C32 118.6(4) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 C32 120.6(4) . . ?
C20 C21 H21 124(3) . . ?
C20 C21 C22 120.8(4) . . ?
C22 C21 H21 115(3) . . ?
C21 C22 H22 119(2) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 121(2) . . ?
C22 C23 H23 121.8(19) . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 117.5(19) . . ?
C23 C24 C19 119.7(4) . . ?
C25 C24 C19 118.6(3) . . ?
C25 C24 C23 121.7(3) . . ?
C24 C25 H25 118.9(17) . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2(17) . . ?
C17 C26 C13 118.3(4) . . ?
C25 C26 C13 122.4(4) . . ?
C25 C26 C17 119.3(4) . . ?
C28 C27 C13 176.3(4) . . ?
C27 C28 C29 172.5(7) . . ?
O2 C29 C30 108.4(7) . . ?
O2 C29 C31 109.0(6) . . ?
C28 C29 O2 104.6(6) . . ?
C28 C29 C30 111.1(6) . . ?
C28 C29 C31 111.1(7) . . ?
C31 C29 C30 112.4(7) . . ?
C29 C30 H30A 109(2) . . ?
C29 C30 H30B 107.4(17) . . ?
C29 C30 H30C 103(2) . . ?
H30A C30 H30B 105(3) . . ?
H30A C30 H30C 116(3) . . ?
H30B C30 H30C 116(3) . . ?
C29 C31 H31A 111(2) . . ?
C29 C31 H31B 111(2) . . ?
C29 C31 H31C 108.1(18) . . ?
H31A C31 H31B 102(3) . . ?
H31A C31 H31C 114(3) . . ?
H31B C31 H31C 111(3) . . ?
C33 C32 C20 178.4(5) . . ?
C32 C33 C34 178.7(6) . . ?
O3 C34 C33 109.5(6) . . ?
O3 C34 C35 107.5(6) . . ?
O3 C34 C36 113.5(7) . . ?
C33 C34 C35 108.0(6) . . ?
C33 C34 C36 110.4(6) . . ?
C36 C34 C35 107.8(6) . . ?
C34 C35 H35A 110(2) . . ?
C34 C35 H35B 110(3) . . ?
C34 C35 H35C 106(2) . . ?
H35A C35 H35B 104(4) . . ?
H35A C35 H35C 105(3) . . ?
H35B C35 H35C 121(3) . . ?
C34 C36 H36A 104(2) . . ?
C34 C36 H36B 111.1(19) . . ?
C34 C36 H36C 121(3) . . ?
H36A C36 H36B 107(3) . . ?
H36A C36 H36C 99(4) . . ?
H36B C36 H36C 113(3) . . ?

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 0.0(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 -179.89(13) . . . . ?
C3 C4 C5 C7 -0.06(19) . . . 2_776 ?
C4 C5 C6 C7 179.77(12) . . . . ?
C5 C6 C7 C1 -179.90(11) . . . 2_776 ?
C5 C6 C7 C5 0.1(2) . . . 2_776 ?
C7 C1 C2 C3 0.2(2) 2_776 . . . ?
C7 C5 C6 C7 -0.1(2) 2_776 . . . ?
C8 C1 C2 C3 -177.75(12) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C14 C13 C26 C17 2.0(6) . . . . ?
C14 C13 C26 C25 -177.4(4) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C18 179.9(4) . . . . ?
C15 C16 C17 C26 0.0(6) . . . . ?
C16 C17 C18 C19 -177.8(4) . . . . ?
C16 C17 C26 C13 -1.2(5) . . . . ?
C16 C17 C26 C25 178.2(3) . . . . ?
C17 C18 C19 C20 179.3(4) . . . . ?
C17 C18 C19 C24 -0.4(6) . . . . ?
C18 C17 C26 C13 178.9(4) . . . . ?
C18 C17 C26 C25 -1.7(5) . . . . ?
C18 C19 C20 C21 179.8(4) . . . . ?
C18 C19 C20 C32 -2.0(6) . . . . ?
C18 C19 C24 C23 179.4(4) . . . . ?
C18 C19 C24 C25 -1.6(5) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C19 C24 C25 C26 2.0(5) . . . . ?
C20 C19 C24 C23 -0.4(6) . . . . ?
C20 C19 C24 C25 178.6(4) . . . . ?
C20 C21 C22 C23 -1.1(7) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
C22 C23 C24 C25 -178.5(4) . . . . ?
C23 C24 C25 C26 -179.0(4) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
C24 C19 C20 C32 177.8(4) . . . . ?
C24 C25 C26 C13 179.0(4) . . . . ?
C24 C25 C26 C17 -0.3(6) . . . . ?
C26 C13 C14 C15 -1.6(7) . . . . ?
C26 C17 C18 C19 2.1(6) . . . . ?
C27 C13 C14 C15 176.2(5) . . . . ?
C27 C13 C26 C17 -175.8(4) . . . . ?
C27 C13 C26 C25 4.8(7) . . . . ?
C32 C20 C21 C22 -177.0(4) . . . . ?

_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
;
_twin_special_details            
;
Component 2 rotated by 5.0864° 
around [0.40 -0.91 -0.06] (reciprocal) or [0.16 -0.99 -0.04] (direct)
;
####################################################################### 
# 
# 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 2163885'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was aders15

_audit_creation_date             2020-08-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H104 Al2 Si10'
_chemical_formula_sum            'C52 H104 Al2 Si10'
_chemical_formula_weight         1064.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H104Al2Si10
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        '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                   17.90519(19)
_cell_length_b                   10.80972(12)
_cell_length_c                   35.6601(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.7252(12)
_cell_angle_gamma                90
_cell_volume                     6822.13(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18886
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.1100
_cell_measurement_theta_min      4.2570
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0859
-1 0 0 0.0960
2 -2 -1 0.1575
1 -1 0 0.1582
1 1 0 0.1175
0 1 0 0.1596
-1 -1 1 0.1530
0 0 1 0.0229
0 0 -1 0.0113
-11 -2 0 0.0967
-4 3 20 0.0951

_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.034
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9996 0.0004 0.0002 -0.0050 -0.0281 -0.0822
-0.9996 -0.0004 -0.0002 0.0050 0.0281 0.0822
1.9992 -1.9980 -0.9947 -0.0916 -0.3138 -0.0641
0.9998 -0.9989 0.0023 -0.0246 -0.1612 -0.0354
0.9994 0.9997 -0.0019 0.0145 0.1051 -0.1289
-0.0002 0.9993 -0.0021 0.0196 0.1331 -0.0467
-0.9990 -0.9993 1.0012 0.0278 -0.1136 0.1222
0.0003 0.0003 0.9993 0.0423 -0.0086 -0.0067
-0.0003 -0.0003 -0.9993 -0.0423 0.0086 0.0067
-10.9949 -2.0029 0.0022 0.0163 0.0423 0.9972
-3.9922 3.0030 19.9787 0.9253 0.3405 0.0538

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            34270
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.520
_diffrn_reflns_theta_min         2.507
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  -8.00   1.00    2.00    --  -38.50 125.00 -90.00   40
  2  ω    -84.00 -13.00   1.00    2.00    --  -38.50 -57.00 150.00   71
  3  ω    -62.00 -11.00   1.00    2.00    --  -38.50  57.00 -60.00   51
  4  ω     31.00  88.00   1.00    2.00    --   42.70-125.00  90.00   57
  5  ω     72.00 112.00   1.00    8.00    --  111.00-125.00-180.00   40
  6  ω     49.00 103.00   1.00    8.00    --  111.00 -94.00  60.00   54
  7  ω    106.00 165.00   1.00    8.00    --  111.00  61.00 150.00   59
  8  ω    106.00 169.00   1.00    8.00    --  111.00  77.00-180.00   63
  9  ω     91.00 178.00   1.00    8.00    --  111.00  30.00  90.00   87
 10  ω     45.00  99.00   1.00    8.00    --  111.00-125.00  60.00   54
 11  ω     43.00  83.00   1.00    8.00    --  111.00 -94.00-150.00   40
 12  ω     52.00 133.00   1.00    8.00    --  111.00 -45.00  30.00   81
 13  ω     38.00 104.00   1.00    8.00    --  111.00 -30.00-150.00   66
 14  ω    -85.00 -58.00   1.00    2.00    --  -38.50 125.00 -30.00   27
 15  ω    -41.00  -6.00   1.00    2.00    --  -38.50 125.00 -30.00   35
 16  ω    -93.00 -18.00   1.00    2.00    --  -38.50 -38.00  60.00   75
 17  ω    -69.00  23.00   1.00    2.00    --  -38.50  77.00-150.00   92
 18  ω    -36.00  33.00   1.00    2.00    --  -38.50  38.00 120.00   69
 19  ω     11.00  38.00   1.00    2.00    --   42.70  82.00 155.71   27
 20  ω     19.00  63.00   1.00    2.00    --   42.70  57.00-150.00   44
 21  ω     39.00  95.00   1.00    2.00    --   42.70  38.00 -60.00   56
 22  ω     12.00  41.00   1.00    2.00    --   42.70  79.00-116.02   29
 23  ω     24.00  55.00   1.00    2.00    --   42.70  38.00-180.00   31
 24  ω     15.00  93.00   1.00    2.00    --   42.70  70.00  39.09   78
 25  ω     12.00  37.00   1.00    2.00    --   42.70  79.00  80.67   25
 26  ω     13.00  38.00   1.00    2.00    --   42.70  77.00 122.49   25
 27  ω     11.00  36.00   1.00    2.00    --   42.70  82.00   7.05   25
 28  ω     25.00 110.00   1.00    2.00    --   42.70  57.00 -30.00   85
 29  ω     11.00  41.00   1.00    2.00    --   42.70  81.00 -72.91   30
 30  ω     65.00  92.00   1.00    2.00    --   42.70  38.00-180.00   27
 31  ω     69.00 108.00   1.00    2.00    --   42.70  57.00-150.00   39
 32  ω     89.00 156.00   1.00    8.00    --  111.00  45.00  60.00   67
 33  ω    146.00 174.00   1.00    8.00    --  111.00  71.00-163.02   28
 34  ω     83.00 159.00   1.00    8.00    --  111.00  69.00 -88.48   76
 35  ω     82.00 109.00   1.00    8.00    --  111.00  71.00-163.02   27
 36  ω     34.00  68.00   1.00    8.00    --  111.00 -94.00   0.00   34
 37  ω    119.00 144.00   1.00    8.00    --  111.00  61.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0050622000
_diffrn_orient_matrix_UB_12      0.0196797000
_diffrn_orient_matrix_UB_13      0.0423472000
_diffrn_orient_matrix_UB_21      -0.0281172000
_diffrn_orient_matrix_UB_22      0.1331934000
_diffrn_orient_matrix_UB_23      -0.0085975000
_diffrn_orient_matrix_UB_31      -0.0821691000
_diffrn_orient_matrix_UB_32      -0.0468050000
_diffrn_orient_matrix_UB_33      -0.0066895000
_diffrn_oxdiff_digest_frames     
;
01f586d5eca4eef9fc87b774e949422ed601915de33
;
_diffrn_oxdiff_digest_hkl        
;
0113146467252f3d164cb0b2dca8c9b9880ccb
;
_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                6278
_reflns_number_total             7067
_reflns_odcompleteness_completeness 99.86
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+5.3838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          
'All hydrogen atoms 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
Si1 Si 0.60077(2) 0.95289(3) 0.44584(2) 0.01652(9) Uani 1 1 d . . . . .
Si2 Si 0.57503(2) 0.94680(4) 0.30193(2) 0.01988(9) Uani 1 1 d . . . . .
Si3 Si 0.75039(2) 0.99578(3) 0.32609(2) 0.01930(9) Uani 1 1 d . . . . .
Si4 Si 0.77889(2) 0.59603(4) 0.39536(2) 0.02758(11) Uani 1 1 d . . . . .
Si5 Si 0.63287(3) 0.50966(4) 0.33871(2) 0.02959(11) Uani 1 1 d . . . . .
Al1 Al 0.65431(2) 0.79846(3) 0.37198(2) 0.01427(9) Uani 1 1 d . . . . .
C1 C 0.59929(7) 0.81045(12) 0.41551(4) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.56034(7) 0.70717(12) 0.42136(4) 0.0171(3) Uani 1 1 d . . . . .
H2 H 0.5695(9) 0.6304(16) 0.4085(5) 0.018(4) Uiso 1 1 d . . . . .
C3 C 0.49976(7) 0.69452(12) 0.44531(4) 0.0161(3) Uani 1 1 d . . . . .
C4 C 0.44010(8) 0.77491(12) 0.44039(4) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.4375(9) 0.8379(16) 0.4213(5) 0.019(4) Uiso 1 1 d . . . . .
C5 C 0.37992(7) 0.76544(13) 0.46208(4) 0.0196(3) Uani 1 1 d . . . . .
H5 H 0.3394(10) 0.8241(17) 0.4573(5) 0.026(4) Uiso 1 1 d . . . . .
C6 C 0.38059(7) 0.67539(12) 0.48880(4) 0.0187(3) Uani 1 1 d . . . . .
H6 H 0.3405(10) 0.6681(16) 0.5033(5) 0.022(4) Uiso 1 1 d . . . . .
C7 C 0.44055(7) 0.58717(12) 0.49474(4) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.50105(7) 0.59559(12) 0.47261(4) 0.0155(2) Uani 1 1 d . . . . .
C9 C 0.44116(8) 0.49179(12) 0.52139(4) 0.0166(3) Uani 1 1 d . . . . .
H9 H 0.4023(10) 0.4878(16) 0.5363(5) 0.022(4) Uiso 1 1 d . . . . .
C10 C 0.58933(9) 0.91253(15) 0.49565(4) 0.0237(3) Uani 1 1 d . . . . .
H10A H 0.5402(12) 0.8874(19) 0.4986(6) 0.037(5) Uiso 1 1 d . . . . .
H10B H 0.6025(11) 0.9804(19) 0.5115(6) 0.033(5) Uiso 1 1 d . . . . .
H10C H 0.6218(12) 0.844(2) 0.5036(6) 0.041(5) Uiso 1 1 d . . . . .
C11 C 0.53265(9) 1.07515(14) 0.42516(5) 0.0251(3) Uani 1 1 d . . . . .
H11A H 0.5402(12) 1.0949(19) 0.4002(6) 0.039(5) Uiso 1 1 d . . . . .
H11B H 0.5424(12) 1.147(2) 0.4401(6) 0.046(6) Uiso 1 1 d . . . . .
H11C H 0.4793(13) 1.051(2) 0.4246(6) 0.046(6) Uiso 1 1 d . . . . .
C12 C 0.69765(9) 1.02234(15) 0.44863(5) 0.0257(3) Uani 1 1 d . . . . .
H12A H 0.7363(12) 0.964(2) 0.4589(6) 0.039(5) Uiso 1 1 d . . . . .
H12B H 0.7008(11) 1.0933(18) 0.4655(6) 0.031(5) Uiso 1 1 d . . . . .
H12C H 0.7051(11) 1.0474(19) 0.4241(6) 0.037(5) Uiso 1 1 d . . . . .
C13 C 0.65855(7) 0.94751(12) 0.34063(4) 0.0155(2) Uani 1 1 d . . . . .
H13 H 0.6471(10) 1.0086(16) 0.3572(5) 0.025(4) Uiso 1 1 d . . . . .
C14 C 0.59406(9) 0.84823(15) 0.26136(4) 0.0268(3) Uani 1 1 d . . . . .
H14A H 0.6318(12) 0.8832(19) 0.2484(6) 0.037(5) Uiso 1 1 d . . . . .
H14B H 0.5482(12) 0.839(2) 0.2422(6) 0.044(6) Uiso 1 1 d . . . . .
H14C H 0.6113(11) 0.7680(19) 0.2703(6) 0.036(5) Uiso 1 1 d . . . . .
C15 C 0.54638(12) 1.10528(17) 0.28401(6) 0.0381(4) Uani 1 1 d . . . . .
H15A H 0.5422(14) 1.159(2) 0.3046(7) 0.066(8) Uiso 1 1 d . . . . .
H15B H 0.4961(13) 1.099(2) 0.2688(6) 0.046(6) Uiso 1 1 d . . . . .
H15C H 0.5807(13) 1.137(2) 0.2691(7) 0.050(6) Uiso 1 1 d . . . . .
C16 C 0.48956(9) 0.8886(2) 0.32108(5) 0.0361(4) Uani 1 1 d . . . . .
H16A H 0.4965(12) 0.808(2) 0.3318(6) 0.048(6) Uiso 1 1 d . . . . .
H16B H 0.4470(14) 0.885(2) 0.3004(7) 0.053(6) Uiso 1 1 d . . . . .
H16C H 0.4784(14) 0.948(2) 0.3395(8) 0.065(8) Uiso 1 1 d . . . . .
C17 C 0.79992(9) 0.86628(15) 0.30498(5) 0.0251(3) Uani 1 1 d . . . . .
H17A H 0.8131(11) 0.8004(19) 0.3231(6) 0.037(5) Uiso 1 1 d . . . . .
H17B H 0.8433(12) 0.899(2) 0.2962(6) 0.044(6) Uiso 1 1 d . . . . .
H17C H 0.7698(11) 0.8333(18) 0.2833(6) 0.034(5) Uiso 1 1 d . . . . .
C18 C 0.73977(11) 1.12316(16) 0.28995(6) 0.0359(4) Uani 1 1 d . . . . .
H18A H 0.7110(12) 1.095(2) 0.2653(6) 0.043(6) Uiso 1 1 d . . . . .
H18B H 0.7904(14) 1.148(2) 0.2854(7) 0.057(7) Uiso 1 1 d . . . . .
H18C H 0.7151(13) 1.194(2) 0.2996(7) 0.054(6) Uiso 1 1 d . . . . .
C19 C 0.81305(9) 1.06124(18) 0.36822(5) 0.0335(4) Uani 1 1 d . . . . .
H19A H 0.7877(13) 1.134(2) 0.3777(7) 0.055(7) Uiso 1 1 d . . . . .
H19B H 0.8582(15) 1.088(2) 0.3607(7) 0.062(7) Uiso 1 1 d . . . . .
H19C H 0.8245(12) 1.002(2) 0.3883(6) 0.044(6) Uiso 1 1 d . . . . .
C20 C 0.69619(8) 0.63987(13) 0.35881(4) 0.0212(3) Uani 1 1 d . . . . .
H20 H 0.7173(11) 0.6617(18) 0.3384(5) 0.032(5) Uiso 1 1 d . . . . .
C21 C 0.84088(11) 0.7338(2) 0.40870(6) 0.0425(4) Uani 1 1 d . . . . .
H21A H 0.8605(13) 0.764(2) 0.3884(7) 0.052(6) Uiso 1 1 d . . . . .
H21B H 0.8798(16) 0.706(2) 0.4271(8) 0.071(8) Uiso 1 1 d . . . . .
H21C H 0.8124(16) 0.801(3) 0.4201(8) 0.078(9) Uiso 1 1 d . . . . .
C22 C 0.74939(10) 0.54377(19) 0.44092(5) 0.0354(4) Uani 1 1 d . . . . .
H22A H 0.7192(12) 0.606(2) 0.4506(6) 0.039(5) Uiso 1 1 d . . . . .
H22B H 0.7931(14) 0.535(2) 0.4590(7) 0.054(7) Uiso 1 1 d . . . . .
H22C H 0.7234(13) 0.459(2) 0.4374(6) 0.052(6) Uiso 1 1 d . . . . .
C23 C 0.83916(13) 0.4761(2) 0.37684(7) 0.0503(6) Uani 1 1 d . . . . .
H23A H 0.8108(15) 0.403(3) 0.3696(7) 0.062(8) Uiso 1 1 d . . . . .
H23B H 0.8840(17) 0.459(3) 0.3962(8) 0.080(9) Uiso 1 1 d . . . . .
H23C H 0.8555(16) 0.505(3) 0.3551(8) 0.071(8) Uiso 1 1 d . . . . .
C24 C 0.66591(16) 0.45786(17) 0.29388(6) 0.0463(5) Uani 1 1 d . . . . .
H24A H 0.6627(13) 0.528(2) 0.2759(7) 0.054(7) Uiso 1 1 d . . . . .
H24B H 0.6323(14) 0.391(2) 0.2817(7) 0.060(7) Uiso 1 1 d . . . . .
H24C H 0.7184(14) 0.435(2) 0.2999(7) 0.052(7) Uiso 1 1 d . . . . .
C25 C 0.63257(16) 0.37334(18) 0.37131(6) 0.0483(5) Uani 1 1 d . . . . .
H25A H 0.6800(16) 0.338(3) 0.3789(8) 0.071(9) Uiso 1 1 d . . . . .
H25B H 0.5998(15) 0.312(3) 0.3570(8) 0.072(8) Uiso 1 1 d . . . . .
H25C H 0.6115(15) 0.398(2) 0.3942(8) 0.069(8) Uiso 1 1 d . . . . .
C26 C 0.53135(12) 0.5535(2) 0.32469(6) 0.0430(5) Uani 1 1 d . . . . .
H26A H 0.5101(14) 0.579(2) 0.3459(7) 0.059(7) Uiso 1 1 d . . . . .
H26B H 0.5052(13) 0.481(2) 0.3133(7) 0.054(7) Uiso 1 1 d . . . . .
H26C H 0.5248(13) 0.620(2) 0.3051(7) 0.052(6) Uiso 1 1 d . . . . .


_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 C1 1.8795(14) . ?
Si1 C10 1.8705(15) . ?
Si1 C11 1.8722(16) . ?
Si1 C12 1.8788(15) . ?
Si2 C13 1.8746(14) . ?
Si2 C14 1.8693(16) . ?
Si2 C15 1.8727(18) . ?
Si2 C16 1.8765(18) . ?
Si3 C13 1.8719(13) . ?
Si3 C17 1.8749(15) . ?
Si3 C18 1.8760(17) . ?
Si3 C19 1.8721(18) . ?
Si4 C20 1.8790(15) . ?
Si4 C21 1.875(2) . ?
Si4 C22 1.8703(17) . ?
Si4 C23 1.870(2) . ?
Si5 C20 1.8799(15) . ?
Si5 C24 1.8723(19) . ?
Si5 C25 1.878(2) . ?
Si5 C26 1.871(2) . ?
Al1 C1 1.9648(13) . ?
Al1 C13 1.9691(13) . ?
Al1 C20 1.9565(14) . ?
C1 C2 1.3493(18) . ?
C2 H2 0.973(17) . ?
C2 C3 1.4851(17) . ?
C3 C4 1.3676(19) . ?
C3 C8 1.4440(18) . ?
C4 H4 0.958(17) . ?
C4 C5 1.4223(18) . ?
C5 H5 0.960(18) . ?
C5 C6 1.3608(19) . ?
C6 H6 0.948(17) . ?
C6 C7 1.4276(19) . ?
C7 C8 1.4366(17) . ?
C7 C9 1.4011(18) . ?
C8 C9 1.3933(19) 5_666 ?
C9 H9 0.938(18) . ?
C10 H10A 0.94(2) . ?
C10 H10B 0.93(2) . ?
C10 H10C 0.96(2) . ?
C11 H11A 0.95(2) . ?
C11 H11B 0.94(2) . ?
C11 H11C 0.99(2) . ?
C12 H12A 0.97(2) . ?
C12 H12B 0.97(2) . ?
C12 H12C 0.94(2) . ?
C13 H13 0.930(18) . ?
C14 H14A 0.95(2) . ?
C14 H14B 0.99(2) . ?
C14 H14C 0.96(2) . ?
C15 H15A 0.95(3) . ?
C15 H15B 0.98(2) . ?
C15 H15C 0.94(2) . ?
C16 H16A 0.95(2) . ?
C16 H16B 0.98(2) . ?
C16 H16C 0.96(3) . ?
C17 H17A 0.97(2) . ?
C17 H17B 0.95(2) . ?
C17 H17C 0.94(2) . ?
C18 H18A 1.00(2) . ?
C18 H18B 0.98(2) . ?
C18 H18C 0.97(2) . ?
C19 H19A 0.99(2) . ?
C19 H19B 0.94(3) . ?
C19 H19C 0.96(2) . ?
C20 H20 0.90(2) . ?
C21 H21A 0.91(2) . ?
C21 H21B 0.93(3) . ?
C21 H21C 1.01(3) . ?
C22 H22A 0.96(2) . ?
C22 H22B 0.94(2) . ?
C22 H22C 1.02(2) . ?
C23 H23A 0.95(3) . ?
C23 H23B 0.99(3) . ?
C23 H23C 0.92(3) . ?
C24 H24A 0.99(2) . ?
C24 H24B 1.00(3) . ?
C24 H24C 0.97(2) . ?
C25 H25A 0.93(3) . ?
C25 H25B 0.98(3) . ?
C25 H25C 0.99(3) . ?
C26 H26A 0.94(3) . ?
C26 H26B 0.97(2) . ?
C26 H26C 0.99(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Si1 C1 111.19(6) . . ?
C10 Si1 C11 112.34(7) . . ?
C10 Si1 C12 106.04(7) . . ?
C11 Si1 C1 113.58(7) . . ?
C11 Si1 C12 106.25(7) . . ?
C12 Si1 C1 106.87(6) . . ?
C13 Si2 C16 109.70(7) . . ?
C14 Si2 C13 110.70(7) . . ?
C14 Si2 C15 109.26(8) . . ?
C14 Si2 C16 110.17(8) . . ?
C15 Si2 C13 113.21(8) . . ?
C15 Si2 C16 103.57(10) . . ?
C13 Si3 C17 113.08(6) . . ?
C13 Si3 C18 113.15(7) . . ?
C13 Si3 C19 109.14(7) . . ?
C17 Si3 C18 106.08(8) . . ?
C19 Si3 C17 110.00(8) . . ?
C19 Si3 C18 105.06(9) . . ?
C21 Si4 C20 110.45(8) . . ?
C22 Si4 C20 112.46(7) . . ?
C22 Si4 C21 104.71(10) . . ?
C22 Si4 C23 110.57(9) . . ?
C23 Si4 C20 111.48(10) . . ?
C23 Si4 C21 106.82(11) . . ?
C24 Si5 C20 107.41(9) . . ?
C24 Si5 C25 108.96(9) . . ?
C25 Si5 C20 114.18(9) . . ?
C26 Si5 C20 114.68(8) . . ?
C26 Si5 C24 105.52(11) . . ?
C26 Si5 C25 105.67(11) . . ?
C1 Al1 C13 117.49(6) . . ?
C20 Al1 C1 120.25(6) . . ?
C20 Al1 C13 122.11(6) . . ?
Si1 C1 Al1 122.93(7) . . ?
C2 C1 Si1 123.45(10) . . ?
C2 C1 Al1 113.61(10) . . ?
C1 C2 H2 120.3(10) . . ?
C1 C2 C3 127.22(12) . . ?
C3 C2 H2 112.4(10) . . ?
C4 C3 C2 119.47(12) . . ?
C4 C3 C8 119.31(12) . . ?
C8 C3 C2 121.17(12) . . ?
C3 C4 H4 119.7(10) . . ?
C3 C4 C5 121.73(12) . . ?
C5 C4 H4 118.5(10) . . ?
C4 C5 H5 118.0(11) . . ?
C6 C5 C4 120.36(12) . . ?
C6 C5 H5 121.6(11) . . ?
C5 C6 H6 120.9(10) . . ?
C5 C6 C7 120.55(12) . . ?
C7 C6 H6 118.5(10) . . ?
C6 C7 C8 119.27(12) . . ?
C9 C7 C6 121.37(12) . . ?
C9 C7 C8 119.36(12) . . ?
C7 C8 C3 118.75(12) . . ?
C9 C8 C3 122.75(12) 5_666 . ?
C9 C8 C7 118.50(12) 5_666 . ?
C7 C9 H9 119.2(10) . . ?
C8 C9 C7 122.15(12) 5_666 . ?
C8 C9 H9 118.7(11) 5_666 . ?
Si1 C10 H10A 114.3(12) . . ?
Si1 C10 H10B 109.7(12) . . ?
Si1 C10 H10C 108.1(12) . . ?
H10A C10 H10B 108.2(17) . . ?
H10A C10 H10C 106.2(17) . . ?
H10B C10 H10C 110.1(17) . . ?
Si1 C11 H11A 110.7(13) . . ?
Si1 C11 H11B 107.7(13) . . ?
Si1 C11 H11C 113.2(13) . . ?
H11A C11 H11B 107.9(18) . . ?
H11A C11 H11C 108.5(18) . . ?
H11B C11 H11C 108.7(18) . . ?
Si1 C12 H12A 111.3(12) . . ?
Si1 C12 H12B 108.4(11) . . ?
Si1 C12 H12C 108.9(12) . . ?
H12A C12 H12B 108.1(16) . . ?
H12A C12 H12C 110.1(17) . . ?
H12B C12 H12C 110.1(16) . . ?
Si2 C13 Al1 108.63(6) . . ?
Si2 C13 H13 104.1(11) . . ?
Si3 C13 Si2 115.69(7) . . ?
Si3 C13 Al1 119.76(7) . . ?
Si3 C13 H13 105.4(11) . . ?
Al1 C13 H13 100.8(11) . . ?
Si2 C14 H14A 112.1(12) . . ?
Si2 C14 H14B 111.4(12) . . ?
Si2 C14 H14C 110.3(12) . . ?
H14A C14 H14B 106.3(17) . . ?
H14A C14 H14C 107.6(16) . . ?
H14B C14 H14C 109.0(17) . . ?
Si2 C15 H15A 110.4(16) . . ?
Si2 C15 H15B 108.0(13) . . ?
Si2 C15 H15C 111.3(14) . . ?
H15A C15 H15B 107(2) . . ?
H15A C15 H15C 110(2) . . ?
H15B C15 H15C 109.7(18) . . ?
Si2 C16 H16A 112.9(13) . . ?
Si2 C16 H16B 109.0(14) . . ?
Si2 C16 H16C 107.0(16) . . ?
H16A C16 H16B 107.8(19) . . ?
H16A C16 H16C 111(2) . . ?
H16B C16 H16C 108.9(19) . . ?
Si3 C17 H17A 111.4(12) . . ?
Si3 C17 H17B 108.5(13) . . ?
Si3 C17 H17C 111.4(12) . . ?
H17A C17 H17B 111.3(17) . . ?
H17A C17 H17C 108.7(16) . . ?
H17B C17 H17C 105.4(17) . . ?
Si3 C18 H18A 111.3(13) . . ?
Si3 C18 H18B 108.4(14) . . ?
Si3 C18 H18C 109.7(14) . . ?
H18A C18 H18B 107.8(18) . . ?
H18A C18 H18C 110.7(18) . . ?
H18B C18 H18C 108.8(19) . . ?
Si3 C19 H19A 108.9(14) . . ?
Si3 C19 H19B 109.0(15) . . ?
Si3 C19 H19C 112.3(13) . . ?
H19A C19 H19B 108(2) . . ?
H19A C19 H19C 109.5(18) . . ?
H19B C19 H19C 109.0(19) . . ?
Si4 C20 Si5 116.23(7) . . ?
Si4 C20 Al1 110.18(7) . . ?
Si4 C20 H20 104.0(12) . . ?
Si5 C20 Al1 121.11(8) . . ?
Si5 C20 H20 101.0(12) . . ?
Al1 C20 H20 100.8(12) . . ?
Si4 C21 H21A 111.7(15) . . ?
Si4 C21 H21B 106.0(17) . . ?
Si4 C21 H21C 111.2(16) . . ?
H21A C21 H21B 110(2) . . ?
H21A C21 H21C 110(2) . . ?
H21B C21 H21C 108(2) . . ?
Si4 C22 H22A 110.5(12) . . ?
Si4 C22 H22B 108.1(15) . . ?
Si4 C22 H22C 110.3(13) . . ?
H22A C22 H22B 106.1(19) . . ?
H22A C22 H22C 113.4(18) . . ?
H22B C22 H22C 108.3(19) . . ?
Si4 C23 H23A 110.9(16) . . ?
Si4 C23 H23B 109.3(17) . . ?
Si4 C23 H23C 109.5(17) . . ?
H23A C23 H23B 112(2) . . ?
H23A C23 H23C 106(2) . . ?
H23B C23 H23C 109(2) . . ?
Si5 C24 H24A 109.2(14) . . ?
Si5 C24 H24B 109.9(14) . . ?
Si5 C24 H24C 108.2(14) . . ?
H24A C24 H24B 107.7(19) . . ?
H24A C24 H24C 108(2) . . ?
H24B C24 H24C 114(2) . . ?
Si5 C25 H25A 114.5(17) . . ?
Si5 C25 H25B 105.7(16) . . ?
Si5 C25 H25C 109.5(15) . . ?
H25A C25 H25B 108(2) . . ?
H25A C25 H25C 109(2) . . ?
H25B C25 H25C 110(2) . . ?
Si5 C26 H26A 110.8(15) . . ?
Si5 C26 H26B 107.1(14) . . ?
Si5 C26 H26C 112.0(13) . . ?
H26A C26 H26B 110(2) . . ?
H26A C26 H26C 110(2) . . ?
H26B C26 H26C 106.9(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C1 C2 C3 15.2(2) . . . . ?
Al1 C1 C2 C3 -164.59(11) . . . . ?
C1 C2 C3 C4 51.5(2) . . . . ?
C1 C2 C3 C8 -131.15(15) . . . . ?
C2 C3 C4 C5 178.82(12) . . . . ?
C2 C3 C8 C7 -179.38(12) . . . . ?
C2 C3 C8 C9 1.0(2) . . . 5_666 ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C3 C8 C7 -2.05(19) . . . . ?
C4 C3 C8 C9 178.38(13) . . . 5_666 ?
C4 C5 C6 C7 -1.7(2) . . . . ?
C5 C6 C7 C8 1.0(2) . . . . ?
C5 C6 C7 C9 -178.24(13) . . . . ?
C6 C7 C8 C3 0.85(19) . . . . ?
C6 C7 C8 C9 -179.56(12) . . . 5_666 ?
C6 C7 C9 C8 179.56(13) . . . 5_666 ?
C8 C3 C4 C5 1.4(2) . . . . ?
C8 C7 C9 C8 0.3(2) . . . 5_666 ?
C9 C7 C8 C3 -179.87(12) . . . . ?
C9 C7 C8 C9 -0.3(2) . . . 5_666 ?
C10 Si1 C1 Al1 -150.14(8) . . . . ?
C10 Si1 C1 C2 30.11(14) . . . . ?
C11 Si1 C1 Al1 81.99(9) . . . . ?
C11 Si1 C1 C2 -97.77(13) . . . . ?
C12 Si1 C1 Al1 -34.85(10) . . . . ?
C12 Si1 C1 C2 145.39(12) . . . . ?
C14 Si2 C13 Si3 55.33(9) . . . . ?
C14 Si2 C13 Al1 -82.70(8) . . . . ?
C15 Si2 C13 Si3 -67.75(10) . . . . ?
C15 Si2 C13 Al1 154.23(9) . . . . ?
C16 Si2 C13 Si3 177.12(9) . . . . ?
C16 Si2 C13 Al1 39.09(10) . . . . ?
C17 Si3 C13 Si2 -83.39(9) . . . . ?
C17 Si3 C13 Al1 49.73(10) . . . . ?
C18 Si3 C13 Si2 37.25(11) . . . . ?
C18 Si3 C13 Al1 170.36(9) . . . . ?
C19 Si3 C13 Si2 153.83(9) . . . . ?
C19 Si3 C13 Al1 -73.05(10) . . . . ?
C21 Si4 C20 Si5 174.43(9) . . . . ?
C21 Si4 C20 Al1 -42.95(10) . . . . ?
C22 Si4 C20 Si5 -69.00(11) . . . . ?
C22 Si4 C20 Al1 73.63(10) . . . . ?
C23 Si4 C20 Si5 55.83(12) . . . . ?
C23 Si4 C20 Al1 -161.55(10) . . . . ?
C24 Si5 C20 Si4 -94.46(11) . . . . ?
C24 Si5 C20 Al1 127.26(10) . . . . ?
C25 Si5 C20 Si4 26.47(13) . . . . ?
C25 Si5 C20 Al1 -111.81(12) . . . . ?
C26 Si5 C20 Si4 148.62(9) . . . . ?
C26 Si5 C20 Al1 10.35(12) . . . . ?

_olex2_date_sample_data_collection 2020-08-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.849
####################################################################### 
# 
# 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_syn-9
_database_code_depnum_ccdc_archive 'CCDC 2163887'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was aders18

_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H176 Al4 Si16, 2(C6 H6)'
_chemical_formula_sum            'C104 H188 Al4 Si16'
_chemical_formula_weight         1995.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H188 Al4 Si16 '
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      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                   9.4442(12)
_cell_length_b                   16.6757(15)
_cell_length_c                   20.7613(16)
_cell_angle_alpha                99.270(7)
_cell_angle_beta                 96.849(8)
_cell_angle_gamma                99.523(9)
_cell_volume                     3146.5(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      66.4780
_cell_measurement_theta_min      2.6930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0098
0 0 1 0.0098
-5 1 2 0.2254
5 -1 -2 0.2254
0 -1 0 0.0125
0 1 0 0.0125

_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.029
_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
0.0002 -0.0021 -1.0046 0.0763 0.0030 0.0029
-0.0002 0.0021 1.0046 -0.0763 -0.0030 -0.0029
-5.0221 1.0065 1.9751 -0.0788 0.8060 0.1377
5.0221 -1.0065 -1.9751 0.0788 -0.8060 -0.1377
-0.0006 -1.0047 0.0063 0.0202 0.0218 -0.0910
0.0006 1.0047 -0.0063 -0.0202 -0.0218 0.0910

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.1763
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25547
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.082
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -46.00   1.00   55.50    --  -38.50 -38.00 -60.00   61
  2  ω    -36.00  -7.00   1.00   55.50    --  -38.50 125.00 120.00   29
  3  ω    -59.00  33.00   1.00   55.50    --  -38.50  38.00 120.00   92
  4  ω    -90.00 -33.00   1.00   55.50    --  -38.50 -38.00 -30.00   57
  5  ω    -85.00  -8.00   1.00   55.50    --  -38.50 125.00-150.00   77
  6  ω     48.00  98.00   1.00   55.50    --   42.70-129.00 146.00   50
  7  ω     11.00  42.00   1.00   55.50    --   42.70 -99.00-150.00   31
  8  ω     32.00 150.00   1.00  111.00    --  111.00 -15.00  60.00  118
  9  ω     41.00 113.00   1.00  111.00    --  111.00-125.00-120.00   72
 10  ω    103.00 141.00   1.00  111.00    --  111.00  77.00  30.00   38
 11  ω    122.00 173.00   1.00  111.00    --  111.00  77.00-150.00   51
 12  ω     42.00 113.00   1.00  111.00    --  111.00-125.00  90.00   71
 13  ω     79.00 107.00   1.00  111.00    --  111.00 -94.00 150.00   28
 14  ω     34.00  71.00   1.00  111.00    --  111.00 -94.00 120.00   37
 15  ω    100.00 127.00   1.00  111.00    --  111.00 125.00 -90.00   27
 16  ω     38.00 132.00   1.00  111.00    --  111.00 -30.00-120.00   94
 17  ω    125.00 158.00   1.00  111.00    --  111.00  77.00-120.00   33
 18  ω     55.00  84.00   1.00  111.00    --  111.00-125.00-150.00   29
 19  ω    103.00 131.00   1.00  111.00    --  111.00 -77.00 -90.00   28
 20  ω     34.00  90.00   1.00  111.00    --  111.00 -94.00-120.00   56
 21  ω     62.00 100.00   1.00  111.00    --  111.00 -45.00 -90.00   38
 22  ω    104.00 132.00   1.00  111.00    --  111.00 -45.00 -90.00   28
 23  ω     75.00 107.00   1.00  111.00    --  111.00 -94.00 120.00   32
 24  ω     53.00 130.00   1.00  111.00    --  111.00 -30.00 150.00   77
 25  ω     54.00 107.00   1.00  111.00    --  111.00 -94.00 -60.00   53
 26  ω     40.00  71.00   1.00  111.00    --  111.00 -94.00 150.00   31
 27  ω     50.00  97.00   1.00  111.00    --  111.00 -94.00  90.00   47
 28  ω     67.00 124.00   1.00  111.00    --  111.00-140.00 -27.00   57
 29  ω     83.00 108.00   1.00  111.00    --  111.00-103.00 -11.42   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0182879000
_diffrn_orient_matrix_UB_12      -0.0205263000
_diffrn_orient_matrix_UB_13      -0.0759241000
_diffrn_orient_matrix_UB_21      -0.1659580000
_diffrn_orient_matrix_UB_22      -0.0215730000
_diffrn_orient_matrix_UB_23      -0.0029269000
_diffrn_orient_matrix_UB_31      -0.0105013000
_diffrn_orient_matrix_UB_32      0.0905425000
_diffrn_orient_matrix_UB_33      -0.0031272000
_diffrn_oxdiff_digest_frames     
;
012c5df9f5e9be169992836bad184191d90152931d1
;
_diffrn_oxdiff_digest_hkl        
;
01a4fb11a902a3e8024410c13ab8964d962a2a
;
_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                4877
_reflns_number_total             11176
_reflns_odcompleteness_completeness 90.09
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         11176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1813
_refine_ls_R_factor_gt           0.1001
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.3201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C24(H24), C33(H33), C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C31(H31), C32(H32), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_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 0.6700(3) 0.19113(15) 0.15092(11) 0.0680(6) Uani 1 1 d . . . . .
Si2 Si 0.3467(2) 0.21967(14) 0.11214(10) 0.0613(6) Uani 1 1 d . . . . .
Si3 Si 0.5844(3) 0.42955(14) 0.32610(10) 0.0652(6) Uani 1 1 d . . . . .
Si4 Si 0.2830(2) 0.32927(13) 0.35204(10) 0.0617(6) Uani 1 1 d . . . . .
Si5 Si 0.9542(3) 0.43072(15) 0.85530(14) 0.0771(7) Uani 1 1 d . . . . .
Si6 Si 0.6430(2) 0.36299(14) 0.89260(11) 0.0637(6) Uani 1 1 d . . . . .
Si7 Si 0.8873(3) 0.10053(15) 0.87785(10) 0.0701(7) Uani 1 1 d . . . . .
Si8 Si 1.0195(2) 0.12280(14) 0.74552(10) 0.0643(6) Uani 1 1 d . . . . .
Al1 Al 0.4799(2) 0.23720(14) 0.26602(10) 0.0567(6) Uani 1 1 d . . . . .
Al2 Al 0.8124(2) 0.24370(13) 0.80789(10) 0.0543(5) Uani 1 1 d . . . . .
C1 C 0.6681(8) 0.0774(4) 0.3843(3) 0.0504(16) Uani 1 1 d . . . . .
C2 C 0.6077(7) 0.0619(4) 0.4401(3) 0.0499(16) Uani 1 1 d . . . . .
C3 C 0.4468(7) 0.0518(4) 0.4451(3) 0.0476(15) Uani 1 1 d . . . . .
H3 H 0.398468 0.070910 0.407553 0.057 Uiso 1 1 calc R . . . .
C4 C 0.4286(7) 0.1069(4) 0.5077(3) 0.0510(16) Uani 1 1 d . . . . .
C5 C 0.3294(8) 0.1588(4) 0.5098(3) 0.0559(17) Uani 1 1 d . . . . .
H5 H 0.268066 0.159694 0.471518 0.067 Uiso 1 1 calc R . . . .
C6 C 0.3199(8) 0.2095(4) 0.5681(3) 0.0581(18) Uani 1 1 d . . . . .
H6 H 0.255492 0.246103 0.568726 0.070 Uiso 1 1 calc R . . . .
C7 C 0.4066(8) 0.2054(5) 0.6252(3) 0.0619(19) Uani 1 1 d . . . . .
H7 H 0.396829 0.237483 0.664876 0.074 Uiso 1 1 calc R . . . .
C8 C 0.5091(8) 0.1538(4) 0.6247(3) 0.0520(16) Uani 1 1 d . . . . .
C9 C 0.5184(7) 0.1025(5) 0.5659(3) 0.0528(17) Uani 1 1 d . . . . .
C10 C 0.6254(8) 0.0432(4) 0.5579(3) 0.0531(17) Uani 1 1 d . . . . .
H10 H 0.702064 0.059485 0.596226 0.064 Uiso 1 1 calc R . . . .
C11 C 0.6954(8) 0.0552(4) 0.4968(3) 0.0508(16) Uani 1 1 d . . . . .
C12 C 0.8434(8) 0.0594(4) 0.4972(3) 0.0593(19) Uani 1 1 d . . . . .
H12 H 0.902026 0.055980 0.535612 0.071 Uiso 1 1 calc R . . . .
C13 C 0.9044(8) 0.0686(4) 0.4406(3) 0.0586(18) Uani 1 1 d . . . . .
H13 H 1.003011 0.069187 0.440431 0.070 Uiso 1 1 calc R . . . .
C14 C 0.8170(8) 0.0771(5) 0.3843(3) 0.0586(18) Uani 1 1 d . . . . .
H14 H 0.857372 0.082553 0.346122 0.070 Uiso 1 1 calc R . . . .
C15 C 0.5915(7) 0.1069(5) 0.3277(3) 0.0541(17) Uani 1 1 d . . . . .
H15 H 0.582855 0.075377 0.285697 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5346(8) 0.1758(4) 0.3338(3) 0.0578(18) Uani 1 1 d . . . . .
H16 H 0.519319 0.196931 0.376155 0.069 Uiso 1 1 calc R . . . .
C17 C 0.4834(8) 0.1922(5) 0.1731(3) 0.0579(18) Uani 1 1 d . . . . .
H17 H 0.446066 0.133208 0.170710 0.070 Uiso 1 1 calc R . . . .
C18 C 0.8130(9) 0.2131(7) 0.2257(4) 0.099(3) Uani 1 1 d . . . . .
H18A H 0.809584 0.265378 0.252092 0.148 Uiso 1 1 calc GR . . . .
H18B H 0.906979 0.214933 0.212059 0.148 Uiso 1 1 calc GR . . . .
H18C H 0.795761 0.170195 0.251149 0.148 Uiso 1 1 calc GR . . . .
C19 C 0.6766(11) 0.0882(5) 0.1049(5) 0.092(3) Uani 1 1 d . . . . .
H19A H 0.649922 0.047146 0.131017 0.139 Uiso 1 1 calc GR . . . .
H19B H 0.773209 0.087011 0.095265 0.139 Uiso 1 1 calc GR . . . .
H19C H 0.610018 0.076756 0.064372 0.139 Uiso 1 1 calc GR . . . .
C20 C 0.7258(9) 0.2695(5) 0.0995(4) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.667454 0.254317 0.056666 0.102 Uiso 1 1 calc GR . . . .
H20B H 0.826206 0.271778 0.094800 0.102 Uiso 1 1 calc GR . . . .
H20C H 0.712384 0.322841 0.120455 0.102 Uiso 1 1 calc GR . . . .
C21 C 0.3243(10) 0.1504(5) 0.0300(4) 0.075(2) Uani 1 1 d . . . . .
H21A H 0.414990 0.156275 0.013111 0.113 Uiso 1 1 calc GR . . . .
H21B H 0.251933 0.165253 -0.000047 0.113 Uiso 1 1 calc GR . . . .
H21C H 0.294360 0.094003 0.034706 0.113 Uiso 1 1 calc GR . . . .
C22 C 0.3889(9) 0.3284(5) 0.0990(4) 0.071(2) Uani 1 1 d . . . . .
H22A H 0.399672 0.365591 0.140420 0.106 Uiso 1 1 calc GR . . . .
H22B H 0.311122 0.338875 0.069129 0.106 Uiso 1 1 calc GR . . . .
H22C H 0.477503 0.336860 0.080547 0.106 Uiso 1 1 calc GR . . . .
C23 C 0.1641(9) 0.2069(6) 0.1413(4) 0.079(2) Uani 1 1 d . . . . .
H23A H 0.140092 0.152724 0.151689 0.118 Uiso 1 1 calc GR . . . .
H23B H 0.091546 0.213682 0.107077 0.118 Uiso 1 1 calc GR . . . .
H23C H 0.167560 0.247890 0.179958 0.118 Uiso 1 1 calc GR . . . .
C24 C 0.4243(8) 0.3430(4) 0.2958(3) 0.0593(18) Uani 1 1 d . . . . .
H24 H 0.374300 0.357065 0.256214 0.071 Uiso 1 1 calc R . . . .
C25 C 0.6839(10) 0.4472(5) 0.2556(4) 0.076(2) Uani 1 1 d . . . . .
H25A H 0.727387 0.400328 0.242194 0.115 Uiso 1 1 calc GR . . . .
H25B H 0.758209 0.495892 0.269132 0.115 Uiso 1 1 calc GR . . . .
H25C H 0.617132 0.454515 0.219333 0.115 Uiso 1 1 calc GR . . . .
C26 C 0.5305(10) 0.5296(5) 0.3583(4) 0.076(2) Uani 1 1 d . . . . .
H26A H 0.460067 0.541766 0.325749 0.114 Uiso 1 1 calc GR . . . .
H26B H 0.614546 0.573156 0.367670 0.114 Uiso 1 1 calc GR . . . .
H26C H 0.489298 0.525327 0.397960 0.114 Uiso 1 1 calc GR . . . .
C27 C 0.7144(9) 0.4023(6) 0.3916(4) 0.082(3) Uani 1 1 d . . . . .
H27A H 0.669069 0.398358 0.430315 0.123 Uiso 1 1 calc GR . . . .
H27B H 0.800425 0.444447 0.402611 0.123 Uiso 1 1 calc GR . . . .
H27C H 0.739905 0.350154 0.375411 0.123 Uiso 1 1 calc GR . . . .
C28 C 0.1421(10) 0.3928(6) 0.3340(5) 0.091(3) Uani 1 1 d . . . . .
H28A H 0.188171 0.449559 0.338150 0.137 Uiso 1 1 calc GR . . . .
H28B H 0.074000 0.388581 0.364630 0.137 Uiso 1 1 calc GR . . . .
H28C H 0.091965 0.372727 0.289801 0.137 Uiso 1 1 calc GR . . . .
C29 C 0.3611(10) 0.3561(5) 0.4420(3) 0.073(2) Uani 1 1 d . . . . .
H29A H 0.424476 0.318771 0.451936 0.109 Uiso 1 1 calc GR . . . .
H29B H 0.283840 0.351318 0.468109 0.109 Uiso 1 1 calc GR . . . .
H29C H 0.415064 0.411766 0.452012 0.109 Uiso 1 1 calc GR . . . .
C30 C 0.1828(8) 0.2190(4) 0.3360(3) 0.0569(17) Uani 1 1 d . . . . .
H30A H 0.138477 0.203454 0.290610 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.109054 0.213880 0.363953 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.249699 0.183341 0.345249 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.6102(8) 0.1583(5) 0.6864(3) 0.0606(19) Uani 1 1 d . . . . .
H31 H 0.634016 0.108978 0.695660 0.073 Uiso 1 1 calc R . . . .
C32 C 0.6697(8) 0.2278(5) 0.7295(3) 0.064(2) Uani 1 1 d . . . . .
H32 H 0.638046 0.275299 0.720514 0.077 Uiso 1 1 calc R . . . .
C33 C 0.8249(8) 0.3433(4) 0.8742(4) 0.0595(18) Uani 1 1 d . . . . .
H33 H 0.872145 0.330894 0.915130 0.071 Uiso 1 1 calc R . . . .
C34 C 1.1443(9) 0.4118(5) 0.8706(4) 0.075(2) Uani 1 1 d . . . . .
H34A H 1.163747 0.400369 0.914338 0.112 Uiso 1 1 calc GR . . . .
H34B H 1.211360 0.459984 0.866420 0.112 Uiso 1 1 calc GR . . . .
H34C H 1.155237 0.365355 0.838942 0.112 Uiso 1 1 calc GR . . . .
C35 C 0.9145(12) 0.4350(8) 0.7664(5) 0.114(4) Uani 1 1 d . . . . .
H35A H 0.909914 0.381203 0.740553 0.172 Uiso 1 1 calc GR . . . .
H35B H 0.989992 0.473820 0.754893 0.172 Uiso 1 1 calc GR . . . .
H35C H 0.823143 0.452251 0.757757 0.172 Uiso 1 1 calc GR . . . .
C36 C 0.9523(10) 0.5353(5) 0.9049(6) 0.114(4) Uani 1 1 d . . . . .
H36A H 0.865951 0.554083 0.889271 0.171 Uiso 1 1 calc GR . . . .
H36B H 1.036153 0.573877 0.900140 0.171 Uiso 1 1 calc GR . . . .
H36C H 0.953647 0.531354 0.950580 0.171 Uiso 1 1 calc GR . . . .
C37 C 0.5537(10) 0.4129(6) 0.8283(5) 0.086(3) Uani 1 1 d . . . . .
H37A H 0.618740 0.461444 0.823270 0.129 Uiso 1 1 calc GR . . . .
H37B H 0.466460 0.428154 0.841669 0.129 Uiso 1 1 calc GR . . . .
H37C H 0.530140 0.374695 0.787029 0.129 Uiso 1 1 calc GR . . . .
C38 C 0.6554(10) 0.4307(5) 0.9748(4) 0.088(3) Uani 1 1 d . . . . .
H38A H 0.708345 0.408659 1.008057 0.132 Uiso 1 1 calc GR . . . .
H38B H 0.559464 0.432870 0.985073 0.132 Uiso 1 1 calc GR . . . .
H38C H 0.704822 0.485516 0.973645 0.132 Uiso 1 1 calc GR . . . .
C39 C 0.5226(9) 0.2635(5) 0.8949(4) 0.077(2) Uani 1 1 d . . . . .
H39A H 0.507894 0.228100 0.852393 0.115 Uiso 1 1 calc GR . . . .
H39B H 0.430739 0.274043 0.905946 0.115 Uiso 1 1 calc GR . . . .
H39C H 0.567087 0.236916 0.927516 0.115 Uiso 1 1 calc GR . . . .
C40 C 0.9504(8) 0.1706(4) 0.8209(3) 0.0568(18) Uani 1 1 d . . . . .
H40 H 1.036545 0.207694 0.847091 0.068 Uiso 1 1 calc R . . . .
C41 C 0.6958(11) 0.0450(6) 0.8472(4) 0.085(3) Uani 1 1 d . . . . .
H41A H 0.634727 0.084578 0.840820 0.127 Uiso 1 1 calc GR . . . .
H41B H 0.661998 0.013432 0.878999 0.127 Uiso 1 1 calc GR . . . .
H41C H 0.692520 0.008494 0.806016 0.127 Uiso 1 1 calc GR . . . .
C42 C 0.8899(12) 0.1627(6) 0.9612(4) 0.095(3) Uani 1 1 d . . . . .
H42A H 0.982092 0.199416 0.974890 0.142 Uiso 1 1 calc GR . . . .
H42B H 0.875094 0.126317 0.992245 0.142 Uiso 1 1 calc GR . . . .
H42C H 0.813941 0.194443 0.959530 0.142 Uiso 1 1 calc GR . . . .
C43 C 1.0085(11) 0.0234(5) 0.8909(4) 0.087(3) Uani 1 1 d . . . . .
H43A H 1.005945 -0.013138 0.849829 0.130 Uiso 1 1 calc GR . . . .
H43B H 0.974889 -0.008105 0.922741 0.130 Uiso 1 1 calc GR . . . .
H43C H 1.106214 0.052308 0.906687 0.130 Uiso 1 1 calc GR . . . .
C44 C 1.2093(9) 0.1061(6) 0.7657(4) 0.084(3) Uani 1 1 d . . . . .
H44A H 1.270006 0.157139 0.788619 0.126 Uiso 1 1 calc GR . . . .
H44B H 1.245258 0.087537 0.725688 0.126 Uiso 1 1 calc GR . . . .
H44C H 1.210217 0.065108 0.793281 0.126 Uiso 1 1 calc GR . . . .
C45 C 0.9027(9) 0.0192(5) 0.7067(4) 0.069(2) Uani 1 1 d . . . . .
H45A H 0.929334 -0.022330 0.730364 0.104 Uiso 1 1 calc GR . . . .
H45B H 0.917038 0.005228 0.661514 0.104 Uiso 1 1 calc GR . . . .
H45C H 0.802481 0.021885 0.708375 0.104 Uiso 1 1 calc GR . . . .
C46 C 1.0249(10) 0.1924(5) 0.6829(4) 0.078(2) Uani 1 1 d . . . . .
H46A H 0.927776 0.197003 0.666529 0.117 Uiso 1 1 calc GR . . . .
H46B H 1.070222 0.169518 0.647044 0.117 Uiso 1 1 calc GR . . . .
H46C H 1.079631 0.246142 0.703200 0.117 Uiso 1 1 calc GR . . . .
C47 C 0.8269(10) 0.2685(5) 0.5024(5) 0.082(3) Uani 1 1 d . . . . .
H47 H 0.785895 0.219586 0.473048 0.099 Uiso 1 1 calc R . . . .
C48 C 0.9670(11) 0.3060(6) 0.5010(5) 0.084(3) Uani 1 1 d . . . . .
H48 H 1.020614 0.282866 0.470685 0.100 Uiso 1 1 calc R . . . .
C49 C 1.0265(12) 0.3767(6) 0.5438(6) 0.113(4) Uani 1 1 d . . . . .
H49 H 1.122141 0.401609 0.543636 0.135 Uiso 1 1 calc R . . . .
C50 C 0.9485(15) 0.4112(9) 0.5866(8) 0.189(9) Uani 1 1 d . . . . .
H50 H 0.990329 0.460284 0.615497 0.227 Uiso 1 1 calc R . . . .
C51 C 0.8044(13) 0.3743(8) 0.5884(6) 0.135(5) Uani 1 1 d . . . . .
H51 H 0.750009 0.398960 0.617631 0.162 Uiso 1 1 calc R . . . .
C52 C 0.7469(10) 0.3027(6) 0.5469(4) 0.079(2) Uani 1 1 d . . . . .
H52 H 0.652880 0.276232 0.548256 0.095 Uiso 1 1 calc R . . . .


_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 C17 1.876(7) . ?
Si1 C18 1.877(9) . ?
Si1 C19 1.840(8) . ?
Si1 C20 1.867(8) . ?
Si2 C17 1.863(7) . ?
Si2 C21 1.867(7) . ?
Si2 C22 1.863(8) . ?
Si2 C23 1.886(8) . ?
Si3 C24 1.877(8) . ?
Si3 C25 1.867(8) . ?
Si3 C26 1.869(8) . ?
Si3 C27 1.884(9) . ?
Si4 C24 1.885(7) . ?
Si4 C28 1.873(9) . ?
Si4 C29 1.878(8) . ?
Si4 C30 1.882(7) . ?
Si5 C33 1.866(8) . ?
Si5 C34 1.872(8) . ?
Si5 C35 1.854(10) . ?
Si5 C36 1.881(9) . ?
Si6 C33 1.873(7) . ?
Si6 C37 1.873(9) . ?
Si6 C38 1.869(8) . ?
Si6 C39 1.861(8) . ?
Si7 C40 1.872(8) . ?
Si7 C41 1.875(10) . ?
Si7 C42 1.864(7) . ?
Si7 C43 1.887(8) . ?
Si8 C40 1.877(6) . ?
Si8 C44 1.869(9) . ?
Si8 C45 1.887(8) . ?
Si8 C46 1.876(9) . ?
Al1 C16 1.940(8) . ?
Al1 C17 1.960(7) . ?
Al1 C24 1.950(7) . ?
Al2 C32 1.938(8) . ?
Al2 C33 1.957(7) . ?
Al2 C40 1.950(7) . ?
C1 C2 1.392(8) . ?
C1 C14 1.407(9) . ?
C1 C15 1.499(9) . ?
C2 C3 1.520(9) . ?
C2 C11 1.387(9) . ?
C3 H3 0.9800 . ?
C3 C4 1.510(8) . ?
C3 C10 1.606(9) 2_656 ?
C4 C5 1.376(9) . ?
C4 C9 1.410(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(10) . ?
C8 C9 1.395(8) . ?
C8 C31 1.486(9) . ?
C9 C10 1.531(9) . ?
C10 H10 0.9800 . ?
C10 C11 1.524(8) . ?
C11 C12 1.387(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.341(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.338(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.373(12) . ?
C47 C52 1.374(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.349(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.339(13) . ?
C50 H50 0.9300 . ?
C50 C51 1.405(15) . ?
C51 H51 0.9300 . ?
C51 C52 1.344(12) . ?
C52 H52 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Si1 C18 112.3(4) . . ?
C19 Si1 C17 109.6(4) . . ?
C19 Si1 C18 107.2(5) . . ?
C19 Si1 C20 108.3(4) . . ?
C20 Si1 C17 112.9(3) . . ?
C20 Si1 C18 106.3(4) . . ?
C17 Si2 C21 111.4(4) . . ?
C17 Si2 C23 109.8(4) . . ?
C21 Si2 C23 107.2(4) . . ?
C22 Si2 C17 114.3(4) . . ?
C22 Si2 C21 107.6(4) . . ?
C22 Si2 C23 106.2(4) . . ?
C24 Si3 C27 111.0(4) . . ?
C25 Si3 C24 108.8(3) . . ?
C25 Si3 C26 106.7(4) . . ?
C25 Si3 C27 107.7(4) . . ?
C26 Si3 C24 112.7(4) . . ?
C26 Si3 C27 109.6(4) . . ?
C28 Si4 C24 109.7(4) . . ?
C28 Si4 C29 110.0(4) . . ?
C28 Si4 C30 105.7(4) . . ?
C29 Si4 C24 113.3(4) . . ?
C29 Si4 C30 106.9(3) . . ?
C30 Si4 C24 110.9(3) . . ?
C33 Si5 C34 109.8(4) . . ?
C33 Si5 C36 115.0(4) . . ?
C34 Si5 C36 107.0(4) . . ?
C35 Si5 C33 109.2(4) . . ?
C35 Si5 C34 106.9(5) . . ?
C35 Si5 C36 108.6(6) . . ?
C37 Si6 C33 111.4(4) . . ?
C38 Si6 C33 112.2(4) . . ?
C38 Si6 C37 108.2(4) . . ?
C39 Si6 C33 109.7(4) . . ?
C39 Si6 C37 108.4(4) . . ?
C39 Si6 C38 106.8(4) . . ?
C40 Si7 C41 110.6(4) . . ?
C40 Si7 C43 113.2(4) . . ?
C41 Si7 C43 109.9(5) . . ?
C42 Si7 C40 109.7(4) . . ?
C42 Si7 C41 107.6(5) . . ?
C42 Si7 C43 105.7(4) . . ?
C40 Si8 C45 111.2(3) . . ?
C44 Si8 C40 111.5(3) . . ?
C44 Si8 C45 107.6(4) . . ?
C44 Si8 C46 106.2(4) . . ?
C46 Si8 C40 110.9(3) . . ?
C46 Si8 C45 109.2(4) . . ?
C16 Al1 C17 119.9(3) . . ?
C16 Al1 C24 116.6(3) . . ?
C24 Al1 C17 123.5(3) . . ?
C32 Al2 C33 117.1(3) . . ?
C32 Al2 C40 123.7(3) . . ?
C40 Al2 C33 119.1(3) . . ?
C2 C1 C14 118.5(6) . . ?
C2 C1 C15 124.4(6) . . ?
C14 C1 C15 116.4(6) . . ?
C1 C2 C3 124.6(6) . . ?
C11 C2 C1 120.5(6) . . ?
C11 C2 C3 114.9(6) . . ?
C2 C3 H3 108.2 . . ?
C2 C3 C10 111.6(5) . 2_656 ?
C4 C3 C2 108.4(5) . . ?
C4 C3 H3 108.2 . . ?
C4 C3 C10 112.2(5) . 2_656 ?
C10 C3 H3 108.2 2_656 . ?
C5 C4 C3 123.1(6) . . ?
C5 C4 C9 120.2(6) . . ?
C9 C4 C3 116.7(6) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C31 118.8(6) . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 C31 121.8(6) . . ?
C4 C9 C10 115.8(5) . . ?
C8 C9 C4 119.0(6) . . ?
C8 C9 C10 125.1(6) . . ?
C3 C10 H10 107.7 2_656 . ?
C9 C10 C3 113.6(6) . 2_656 ?
C9 C10 H10 107.7 . . ?
C11 C10 C3 111.9(5) . 2_656 ?
C11 C10 C9 108.1(5) . . ?
C11 C10 H10 107.7 . . ?
C2 C11 C10 118.6(6) . . ?
C12 C11 C2 120.1(6) . . ?
C12 C11 C10 121.3(6) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(7) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C1 C14 H14 119.6 . . ?
C13 C14 C1 120.7(6) . . ?
C13 C14 H14 119.6 . . ?
C1 C15 H15 117.9 . . ?
C16 C15 C1 124.2(6) . . ?
C16 C15 H15 117.9 . . ?
Al1 C16 H16 115.7 . . ?
C15 C16 Al1 128.6(5) . . ?
C15 C16 H16 115.7 . . ?
Si1 C17 Al1 114.5(4) . . ?
Si1 C17 H17 101.8 . . ?
Si2 C17 Si1 117.4(4) . . ?
Si2 C17 Al1 115.8(3) . . ?
Si2 C17 H17 101.8 . . ?
Al1 C17 H17 101.8 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 Si4 116.8(3) . . ?
Si3 C24 Al1 113.0(4) . . ?
Si3 C24 H24 105.3 . . ?
Si4 C24 Al1 109.9(4) . . ?
Si4 C24 H24 105.3 . . ?
Al1 C24 H24 105.3 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C31 H31 117.5 . . ?
C32 C31 C8 125.0(7) . . ?
C32 C31 H31 117.5 . . ?
Al2 C32 H32 115.3 . . ?
C31 C32 Al2 129.3(6) . . ?
C31 C32 H32 115.3 . . ?
Si5 C33 Si6 117.8(4) . . ?
Si5 C33 Al2 110.0(4) . . ?
Si5 C33 H33 104.9 . . ?
Si6 C33 Al2 113.1(4) . . ?
Si6 C33 H33 104.9 . . ?
Al2 C33 H33 104.9 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C40 Si8 117.2(4) . . ?
Si7 C40 Al2 109.5(3) . . ?
Si7 C40 H40 103.8 . . ?
Si8 C40 Al2 116.9(4) . . ?
Si8 C40 H40 103.8 . . ?
Al2 C40 H40 103.8 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C42 H42A 109.5 . . ?
Si7 C42 H42B 109.5 . . ?
Si7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si8 C45 H45A 109.5 . . ?
Si8 C45 H45B 109.5 . . ?
Si8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C52 120.4(9) . . ?
C52 C47 H47 119.8 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.7(9) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(10) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(10) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.8 . . ?
C52 C51 C50 118.5(9) . . ?
C52 C51 H51 120.8 . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.1(9) . . ?
C51 C52 H52 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -130.3(7) . . . . ?
C1 C2 C3 C10 105.7(7) . . . 2_656 ?
C1 C2 C11 C10 176.5(6) . . . . ?
C1 C2 C11 C12 -3.5(10) . . . . ?
C1 C15 C16 Al1 162.0(6) . . . . ?
C2 C1 C14 C13 -5.5(10) . . . . ?
C2 C1 C15 C16 56.2(11) . . . . ?
C2 C3 C4 C5 132.4(7) . . . . ?
C2 C3 C4 C9 -48.3(8) . . . . ?
C2 C11 C12 C13 -1.3(11) . . . . ?
C3 C2 C11 C10 -3.0(9) . . . . ?
C3 C2 C11 C12 177.0(6) . . . . ?
C3 C4 C5 C6 -178.3(7) . . . . ?
C3 C4 C9 C8 178.2(6) . . . . ?
C3 C4 C9 C10 1.0(10) . . . . ?
C3 C10 C11 C2 82.1(7) 2_656 . . . ?
C3 C10 C11 C12 -98.0(8) 2_656 . . . ?
C4 C5 C6 C7 -2.8(12) . . . . ?
C4 C9 C10 C3 -80.6(7) . . . 2_656 ?
C4 C9 C10 C11 44.2(9) . . . . ?
C5 C4 C9 C8 -2.5(11) . . . . ?
C5 C4 C9 C10 -179.7(7) . . . . ?
C5 C6 C7 C8 3.2(12) . . . . ?
C6 C7 C8 C9 -3.3(12) . . . . ?
C6 C7 C8 C31 173.6(7) . . . . ?
C7 C8 C9 C4 2.9(11) . . . . ?
C7 C8 C9 C10 179.8(7) . . . . ?
C7 C8 C31 C32 -37.6(11) . . . . ?
C8 C9 C10 C3 102.5(8) . . . 2_656 ?
C8 C9 C10 C11 -132.7(7) . . . . ?
C8 C31 C32 Al2 -175.3(5) . . . . ?
C9 C4 C5 C6 2.5(11) . . . . ?
C9 C8 C31 C32 139.2(8) . . . . ?
C9 C10 C11 C2 -43.8(8) . . . . ?
C9 C10 C11 C12 136.2(7) . . . . ?
C10 C3 C4 C5 -103.9(8) 2_656 . . . ?
C10 C3 C4 C9 75.4(8) 2_656 . . . ?
C10 C11 C12 C13 178.7(6) . . . . ?
C11 C2 C3 C4 49.2(8) . . . . ?
C11 C2 C3 C10 -74.8(7) . . . 2_656 ?
C11 C12 C13 C14 2.6(11) . . . . ?
C12 C13 C14 C1 0.8(11) . . . . ?
C14 C1 C2 C3 -173.7(6) . . . . ?
C14 C1 C2 C11 6.8(10) . . . . ?
C14 C1 C15 C16 -114.5(8) . . . . ?
C15 C1 C2 C3 15.8(11) . . . . ?
C15 C1 C2 C11 -163.7(6) . . . . ?
C15 C1 C14 C13 165.7(6) . . . . ?
C18 Si1 C17 Si2 152.7(5) . . . . ?
C18 Si1 C17 Al1 11.8(6) . . . . ?
C19 Si1 C17 Si2 -88.3(5) . . . . ?
C19 Si1 C17 Al1 130.8(4) . . . . ?
C20 Si1 C17 Si2 32.6(6) . . . . ?
C20 Si1 C17 Al1 -108.4(4) . . . . ?
C21 Si2 C17 Si1 56.1(5) . . . . ?
C21 Si2 C17 Al1 -163.5(4) . . . . ?
C22 Si2 C17 Si1 -66.2(5) . . . . ?
C22 Si2 C17 Al1 74.3(5) . . . . ?
C23 Si2 C17 Si1 174.7(4) . . . . ?
C23 Si2 C17 Al1 -44.9(5) . . . . ?
C25 Si3 C24 Si4 -166.4(4) . . . . ?
C25 Si3 C24 Al1 64.6(5) . . . . ?
C26 Si3 C24 Si4 -48.3(6) . . . . ?
C26 Si3 C24 Al1 -177.3(4) . . . . ?
C27 Si3 C24 Si4 75.2(5) . . . . ?
C27 Si3 C24 Al1 -53.8(5) . . . . ?
C28 Si4 C24 Si3 89.7(5) . . . . ?
C28 Si4 C24 Al1 -139.8(4) . . . . ?
C29 Si4 C24 Si3 -33.7(6) . . . . ?
C29 Si4 C24 Al1 96.8(4) . . . . ?
C30 Si4 C24 Si3 -154.0(4) . . . . ?
C30 Si4 C24 Al1 -23.5(5) . . . . ?
C31 C8 C9 C4 -173.9(7) . . . . ?
C31 C8 C9 C10 2.9(12) . . . . ?
C34 Si5 C33 Si6 158.4(4) . . . . ?
C34 Si5 C33 Al2 -70.2(5) . . . . ?
C35 Si5 C33 Si6 -84.7(6) . . . . ?
C35 Si5 C33 Al2 46.8(6) . . . . ?
C36 Si5 C33 Si6 37.6(7) . . . . ?
C36 Si5 C33 Al2 169.1(5) . . . . ?
C37 Si6 C33 Si5 49.8(6) . . . . ?
C37 Si6 C33 Al2 -80.2(5) . . . . ?
C38 Si6 C33 Si5 -71.6(6) . . . . ?
C38 Si6 C33 Al2 158.4(4) . . . . ?
C39 Si6 C33 Si5 169.9(4) . . . . ?
C39 Si6 C33 Al2 39.8(5) . . . . ?
C41 Si7 C40 Si8 -82.6(5) . . . . ?
C41 Si7 C40 Al2 53.5(5) . . . . ?
C42 Si7 C40 Si8 159.0(5) . . . . ?
C42 Si7 C40 Al2 -65.0(5) . . . . ?
C43 Si7 C40 Si8 41.2(6) . . . . ?
C43 Si7 C40 Al2 177.3(4) . . . . ?
C44 Si8 C40 Si7 -78.7(5) . . . . ?
C44 Si8 C40 Al2 148.5(5) . . . . ?
C45 Si8 C40 Si7 41.4(5) . . . . ?
C45 Si8 C40 Al2 -91.5(5) . . . . ?
C46 Si8 C40 Si7 163.1(4) . . . . ?
C46 Si8 C40 Al2 30.3(6) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
C48 C47 C52 C51 1.5(17) . . . . ?
C48 C49 C50 C51 1(3) . . . . ?
C49 C50 C51 C52 1(3) . . . . ?
C50 C51 C52 C47 -2(2) . . . . ?
C52 C47 C48 C49 0.3(16) . . . . ?

_olex2_date_sample_data_collection 2020-10-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.963
_oxdiff_exptl_absorpt_empirical_full_min 0.488
####################################################################### 
# 
# 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 2163886'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was aders09

_audit_creation_date             2020-07-09
_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
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H88 Al2 Si8'
_chemical_formula_sum            'C46 H88 Al2 Si8'
_chemical_formula_weight         919.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H88Al2Si8
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           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                   11.66217(18)
_cell_length_b                   15.35916(16)
_cell_length_c                   17.2597(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.3712(15)
_cell_angle_gamma                90
_cell_volume                     2966.23(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20173
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.3000
_cell_measurement_theta_min      3.9010
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.597
_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    1.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.0801
1 1 -1 0.1134
0 1 1 0.1178
0 -1 -1 0.1303
1 1 0 0.1181
-1 1 1 0.1430
0 1 0 0.1010
-1 0 1 0.1387
-1 0 0 0.1177
-1 1 0 0.1144
0 -1 0 0.0851
1 1 1 0.1338
0 1 -1 0.0919
0 -1 1 0.0246
-1 0 -1 0.0978
1 -1 0 0.0898
0 0 -1 0.1145
1 0 -1 0.1119
-3 -2 -8 0.0788
1 -1 -1 0.1371

_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.117
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
-0.9999 -1.0003 -0.9999 -0.1067 0.0279 0.1807
0.9999 1.0002 -1.0000 -0.0146 0.1064 -0.1373
-0.0000 1.0000 0.9998 0.1281 0.0022 -0.0481
0.0000 -1.0000 -0.9998 -0.1281 -0.0022 0.0481
0.9999 1.0002 -0.0001 0.0461 0.0392 -0.1590
-1.0000 0.9997 0.9997 0.1494 0.0324 0.0845
-0.0000 1.0000 -0.0002 0.0674 0.0694 -0.0264
-1.0000 -0.0002 0.9998 0.0820 -0.0370 0.1109
-1.0000 -0.0003 -0.0001 0.0214 0.0302 0.1326
-1.0000 0.9997 -0.0002 0.0888 0.0995 0.1062
0.0000 -1.0000 0.0002 -0.0674 -0.0694 0.0264
0.9999 1.0003 0.9999 0.1067 -0.0279 -0.1807
-0.0000 0.9999 -1.0001 0.0068 0.1365 -0.0047
0.0000 -0.9999 1.0001 -0.0068 -0.1365 0.0047
-1.0000 -0.0003 -1.0000 -0.0393 0.0973 0.1543
1.0000 -0.9997 0.0002 -0.0888 -0.0995 -0.1062
-0.0000 -0.0001 -0.9999 -0.0606 0.0671 0.0217
1.0000 0.0002 -0.9998 -0.0820 0.0370 -0.1109
-2.9999 -2.0012 -7.9993 -0.5559 0.4888 0.6242
1.0000 -0.9997 -0.9997 -0.1494 -0.0324 -0.0845

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.473
_diffrn_reflns_theta_min         3.925
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  29.00   1.00    5.00    --  -38.50  57.00  90.00   92
  2  ω    -55.00  33.00   1.00    5.00    --  -38.50  38.00-180.00   88
  3  ω    -58.00  -6.00   1.00    5.00    --  -38.50 -19.00   0.00   52
  4  ω   -115.00 -87.00   1.00    5.00    --  -38.50 -19.00   0.00   28
  5  ω    -56.00 -17.00   1.00    5.00    --  -38.50  38.00  60.00   39
  6  ω    -16.00  11.00   1.00    5.00    --  -38.50  38.00  60.00   27
  7  ω     12.00  37.00   1.00    5.00    --   42.89  80.00  60.44   25
  8  ω     12.00  40.00   1.00    5.00    --   42.89  80.00-119.55   28
  9  ω     14.00 113.00   1.00    5.00    --   42.89  72.00  31.87   99
 10  ω    -19.00  73.00   1.00    5.00    --   42.89 -77.00 -90.00   92
 11  ω     38.00  77.00   1.00    5.00    --   42.89 -99.00-180.00   39
 12  ω     15.00  42.00   1.00    5.00    --   42.89  81.00 -61.59   27
 13  ω     22.00 110.00   1.00    5.00    --   42.89  38.00 150.00   88
 14  ω     13.00  40.00   1.00    5.00    --   42.89  82.00 101.56   27
 15  ω     12.00  42.00   1.00    5.00    --   42.89  80.00 154.68   30
 16  ω     19.00  95.00   1.00    5.00    --   42.89  57.00-150.00   76
 17  ω     33.00  74.00   1.00    5.00    --   42.89  57.00 -90.00   41
 18  ω     20.00  83.00   1.00    5.00    --   42.89  57.00 -30.00   63
 19  ω    115.00 167.00   1.00   12.50    --  111.00  67.00  41.71   52
 20  ω     83.00 112.00   1.00   12.50    --  111.00  67.00  41.71   29
 21  ω     84.00 177.00   1.00   12.50    --  111.00  65.00 139.83   93
 22  ω     85.00 112.00   1.00   12.50    --  111.00  62.00  97.97   27
 23  ω     85.00 178.00   1.00   12.50    --  111.00  61.00 -30.00   93
 24  ω     48.00 109.00   1.00   12.50    --  111.00-108.00 -83.20   61
 25  ω     31.00  82.00   1.00   12.50    --  111.00 -94.00   0.00   51
 26  ω     85.00 111.00   1.00   12.50    --  111.00  61.00-120.00   26
 27  ω    125.00 177.00   1.00   12.50    --  111.00  68.00-108.86   52
 28  ω     85.00 164.00   1.00   12.50    --  111.00  61.00 -60.00   79
 29  ω     36.00 105.00   1.00   12.50    --  111.00 -94.00 150.00   69
 30  ω     54.00 113.00   1.00   12.50    --  111.00-125.00   0.00   59
 31  ω     84.00 159.00   1.00   12.50    --  111.00  63.00  68.45   75
 32  ω     83.00 154.00   1.00   12.50    --  111.00  69.00 -46.14   71
 33  ω    127.00 176.00   1.00   12.50    --  111.00  69.00 160.90   49
 34  ω     83.00 109.00   1.00   12.50    --  111.00  69.00 160.90   26
 35  ω     83.00 109.00   1.00   12.50    --  111.00  68.00-108.86   26
 36  ω     83.00 109.00   1.00   12.50    --  111.00  68.00   7.97   26
 37  ω     86.00 111.00   1.00   12.50    --  111.00  61.00-150.00   25
 38  ω    123.00 150.00   1.00   12.50    --  111.00  61.00 120.00   27
 39  ω     83.00 110.00   1.00   12.50    --  111.00  68.00  77.74   27
 40  ω     88.00 142.00   1.00   12.50    --  111.00  48.00-144.54   54
 41  ω    147.00 174.00   1.00   12.50    --  111.00  61.00-150.00   27
 42  ω     85.00 121.00   1.00   12.50    --  111.00  61.00 -90.00   36
 43  ω     89.00 115.00   1.00   12.50    --  111.00  45.00-150.00   26
 44  ω     85.00 119.00   1.00   12.50    --  111.00  61.00 -72.60   34
 45  ω     85.00 111.00   1.00   12.50    --  111.00  61.00 120.00   26
 46  ω     85.00 113.00   1.00   12.50    --  111.00  61.00  30.00   28
 47  ω     89.00 116.00   1.00   12.50    --  111.00  45.00 150.00   27
 48  ω     42.00 132.00   1.00   12.50    --  111.00 -45.00 120.00   90
 49  ω     42.00  85.00   1.00   12.50    --  111.00-125.00 -30.00   43
 50  ω     85.00 114.00   1.00   12.50    --  111.00  61.00  60.00   29
 51  ω     88.00 116.00   1.00   12.50    --  111.00  48.00  -2.37   28
 52  ω     34.00 105.00   1.00   12.50    --  111.00 -94.00  90.00   71
 53  ω     85.00 112.00   1.00   12.50    --  111.00  61.00-180.00   27
 54  ω     86.00 178.00   1.00   12.50    --  111.00  63.00-133.77   92
;
_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      -0.0213784000
_diffrn_orient_matrix_UB_12      0.0674257000
_diffrn_orient_matrix_UB_13      0.0606400000
_diffrn_orient_matrix_UB_21      -0.0301702000
_diffrn_orient_matrix_UB_22      0.0693799000
_diffrn_orient_matrix_UB_23      -0.0671516000
_diffrn_orient_matrix_UB_31      -0.1325966000
_diffrn_orient_matrix_UB_32      -0.0264490000
_diffrn_orient_matrix_UB_33      -0.0216950000
_diffrn_oxdiff_digest_frames     
;
019e862db9bb3c7f38d79ef199d6a53eb9030247f2e
;
_diffrn_oxdiff_digest_hkl        
;
010ba084dccac1a63508133daa16c5d310ae9e
;
_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                5407
_reflns_number_total             6160
_reflns_odcompleteness_completeness 99.44
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.030
_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)+(0.0671P)²+0.1079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          
'All hydrogen atoms were refinded 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
Si1 Si 0.10226(3) 0.78648(2) 0.75460(2) 0.01635(10) Uani 1 1 d . . . . .
Si2 Si 0.19851(4) 0.68041(2) 0.91967(2) 0.01808(11) Uani 1 1 d . . . . .
Si3 Si 0.57072(4) 0.83613(3) 0.80006(2) 0.02108(11) Uani 1 1 d . . . . .
Si4 Si 0.62958(4) 0.64539(3) 0.87747(2) 0.02080(11) Uani 1 1 d . . . . .
Al1 Al 0.35827(4) 0.70255(3) 0.80021(2) 0.01521(11) Uani 1 1 d . . . . .
C1 C 0.31655(14) 0.61637(9) 0.71354(9) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.36000(14) 0.61567(9) 0.64955(9) 0.0200(3) Uani 1 1 d . . . . .
C3 C 0.32817(14) 0.55326(9) 0.58158(8) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.41585(13) 0.52818(8) 0.54107(8) 0.0153(3) Uani 1 1 d . . . . .
C5 C 0.53208(13) 0.56176(9) 0.56145(8) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.38410(13) 0.46421(8) 0.47774(8) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.26640(14) 0.42851(9) 0.45594(8) 0.0198(3) Uani 1 1 d . . . . .
C8 C 0.18552(14) 0.45388(10) 0.49487(9) 0.0220(3) Uani 1 1 d . . . . .
C9 C 0.21648(14) 0.51684(9) 0.55758(9) 0.0207(3) Uani 1 1 d . . . . .
C10 C 0.23127(13) 0.75087(9) 0.84032(8) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.15725(17) 0.82999(11) 0.66995(10) 0.0277(3) Uani 1 1 d . . . . .
C12 C -0.00082(17) 0.69349(11) 0.71349(11) 0.0296(4) Uani 1 1 d . . . . .
C13 C 0.01756(15) 0.87689(10) 0.78536(10) 0.0257(3) Uani 1 1 d . . . . .
C14 C 0.18443(18) 0.56308(10) 0.88822(10) 0.0289(3) Uani 1 1 d . . . . .
C15 C 0.05974(17) 0.71231(12) 0.94687(11) 0.0308(4) Uani 1 1 d . . . . .
C16 C 0.32665(17) 0.68982(11) 1.01355(9) 0.0277(3) Uani 1 1 d . . . . .
C17 C 0.52318(13) 0.73882(9) 0.84854(8) 0.0186(3) Uani 1 1 d . . . . .
C18 C 0.48236(17) 0.93197(11) 0.81857(12) 0.0319(4) Uani 1 1 d . . . . .
C19 C 0.5425(2) 0.82338(12) 0.68824(11) 0.0361(4) Uani 1 1 d . . . . .
C20 C 0.73232(16) 0.86264(11) 0.84401(12) 0.0314(4) Uani 1 1 d . . . . .
C21 C 0.69389(17) 0.61207(12) 0.79421(11) 0.0310(4) Uani 1 1 d . . . . .
C22 C 0.75321(17) 0.67250(15) 0.97014(11) 0.0342(4) Uani 1 1 d . . . . .
C23 C 0.55063(18) 0.54767(12) 0.90307(12) 0.0338(4) Uani 1 1 d . . . . .
H1 H 0.2599(19) 0.5687(14) 0.7143(13) 0.030(5) Uiso 1 1 d . . . . .
H2 H 0.418(2) 0.6600(14) 0.6466(13) 0.028(5) Uiso 1 1 d . . . . .
H5 H 0.5549(17) 0.6018(12) 0.6036(11) 0.020(4) Uiso 1 1 d . . . . .
H7 H 0.2462(18) 0.3898(13) 0.4134(13) 0.027(5) Uiso 1 1 d . . . . .
H8 H 0.1059(19) 0.4291(13) 0.4785(12) 0.029(5) Uiso 1 1 d . . . . .
H9 H 0.1596(19) 0.5345(13) 0.5827(12) 0.028(5) Uiso 1 1 d . . . . .
H10 H 0.2645(17) 0.8037(12) 0.8684(11) 0.019(4) Uiso 1 1 d . . . . .
H11A H 0.214(3) 0.8780(18) 0.6918(17) 0.059(8) Uiso 1 1 d . . . . .
H11B H 0.092(2) 0.8510(16) 0.6265(15) 0.043(6) Uiso 1 1 d . . . . .
H11C H 0.198(2) 0.7855(16) 0.6486(15) 0.044(6) Uiso 1 1 d . . . . .
H12A H 0.042(2) 0.6479(16) 0.6919(15) 0.046(7) Uiso 1 1 d . . . . .
H12B H -0.065(2) 0.7158(15) 0.6681(15) 0.040(6) Uiso 1 1 d . . . . .
H12C H -0.031(2) 0.6730(16) 0.7549(16) 0.044(6) Uiso 1 1 d . . . . .
H13A H -0.008(2) 0.8626(15) 0.8328(15) 0.039(6) Uiso 1 1 d . . . . .
H13B H -0.054(2) 0.8928(15) 0.7396(14) 0.039(6) Uiso 1 1 d . . . . .
H13C H 0.066(2) 0.9270(16) 0.7975(14) 0.041(6) Uiso 1 1 d . . . . .
H14A H 0.120(2) 0.5544(15) 0.8410(15) 0.040(6) Uiso 1 1 d . . . . .
H14B H 0.162(2) 0.5282(17) 0.9286(16) 0.052(7) Uiso 1 1 d . . . . .
H14C H 0.257(2) 0.5433(17) 0.8803(16) 0.051(7) Uiso 1 1 d . . . . .
H15A H 0.066(2) 0.7760(17) 0.9615(16) 0.052(7) Uiso 1 1 d . . . . .
H15B H 0.051(2) 0.6771(16) 0.9940(16) 0.048(7) Uiso 1 1 d . . . . .
H15C H -0.014(2) 0.7061(16) 0.8989(16) 0.045(6) Uiso 1 1 d . . . . .
H16A H 0.399(2) 0.6678(16) 1.0047(15) 0.046(7) Uiso 1 1 d . . . . .
H16B H 0.307(2) 0.6599(16) 1.0544(15) 0.043(6) Uiso 1 1 d . . . . .
H16C H 0.338(2) 0.7495(16) 1.0288(15) 0.042(6) Uiso 1 1 d . . . . .
H17 H 0.519(2) 0.7595(15) 0.9005(14) 0.039(6) Uiso 1 1 d . . . . .
H18A H 0.400(3) 0.9227(18) 0.7943(18) 0.062(8) Uiso 1 1 d . . . . .
H18B H 0.510(2) 0.9832(18) 0.7984(16) 0.057(8) Uiso 1 1 d . . . . .
H18C H 0.494(2) 0.9396(15) 0.8756(16) 0.043(6) Uiso 1 1 d . . . . .
H19A H 0.587(2) 0.7740(15) 0.6742(14) 0.038(6) Uiso 1 1 d . . . . .
H19B H 0.570(2) 0.8751(16) 0.6656(16) 0.050(7) Uiso 1 1 d . . . . .
H19C H 0.459(2) 0.8179(16) 0.6630(16) 0.047(7) Uiso 1 1 d . . . . .
H20A H 0.749(2) 0.8729(15) 0.9001(15) 0.039(6) Uiso 1 1 d . . . . .
H20B H 0.751(2) 0.9160(17) 0.8199(16) 0.050(7) Uiso 1 1 d . . . . .
H20C H 0.780(2) 0.8173(16) 0.8341(14) 0.040(6) Uiso 1 1 d . . . . .
H21A H 0.635(2) 0.5922(17) 0.7504(16) 0.046(7) Uiso 1 1 d . . . . .
H21B H 0.752(2) 0.5658(18) 0.8109(17) 0.058(8) Uiso 1 1 d . . . . .
H21C H 0.731(2) 0.6600(15) 0.7749(14) 0.035(6) Uiso 1 1 d . . . . .
H22A H 0.804(2) 0.7228(18) 0.9624(16) 0.057(8) Uiso 1 1 d . . . . .
H22B H 0.806(2) 0.6220(18) 0.9870(17) 0.056(8) Uiso 1 1 d . . . . .
H22C H 0.722(2) 0.6902(18) 1.0128(18) 0.059(8) Uiso 1 1 d . . . . .
H23A H 0.519(2) 0.5647(18) 0.9444(17) 0.053(7) Uiso 1 1 d . . . . .
H23B H 0.606(2) 0.5007(18) 0.9219(16) 0.057(8) Uiso 1 1 d . . . . .
H23C H 0.488(2) 0.5268(15) 0.8568(15) 0.041(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
Si1 C10 1.8699(15) . ?
Si1 C11 1.8765(16) . ?
Si1 C12 1.8729(17) . ?
Si1 C13 1.8658(16) . ?
Si2 C10 1.8677(14) . ?
Si2 C14 1.8759(17) . ?
Si2 C15 1.8728(18) . ?
Si2 C16 1.8747(17) . ?
Si3 C17 1.8717(15) . ?
Si3 C18 1.8752(18) . ?
Si3 C19 1.8743(19) . ?
Si3 C20 1.8673(19) . ?
Si4 C17 1.8706(15) . ?
Si4 C21 1.8700(17) . ?
Si4 C22 1.8736(19) . ?
Si4 C23 1.8775(18) . ?
Al1 C1 1.9535(15) . ?
Al1 C10 1.9498(14) . ?
Al1 C17 1.9495(15) . ?
C1 C2 1.339(2) . ?
C1 H1 0.99(2) . ?
C2 C3 1.4790(18) . ?
C2 H2 0.98(2) . ?
C3 C4 1.4442(19) . ?
C3 C9 1.370(2) . ?
C4 C5 1.399(2) . ?
C4 C6 1.4384(17) . ?
C5 C6 1.395(2) 3_666 ?
C5 H5 0.932(19) . ?
C6 C7 1.427(2) . ?
C7 C8 1.360(2) . ?
C7 H7 0.92(2) . ?
C8 C9 1.420(2) . ?
C8 H8 0.97(2) . ?
C9 H9 0.93(2) . ?
C10 H10 0.968(19) . ?
C11 H11A 0.99(3) . ?
C11 H11B 0.96(3) . ?
C11 H11C 0.96(3) . ?
C12 H12A 0.99(3) . ?
C12 H12B 0.98(2) . ?
C12 H12C 0.94(3) . ?
C13 H13A 0.97(2) . ?
C13 H13B 1.00(2) . ?
C13 H13C 0.94(2) . ?
C14 H14A 0.95(2) . ?
C14 H14B 0.97(3) . ?
C14 H14C 0.95(3) . ?
C15 H15A 1.01(3) . ?
C15 H15B 1.00(3) . ?
C15 H15C 1.01(3) . ?
C16 H16A 0.96(3) . ?
C16 H16B 0.92(3) . ?
C16 H16C 0.95(2) . ?
C17 H17 0.97(2) . ?
C18 H18A 0.95(3) . ?
C18 H18B 0.95(3) . ?
C18 H18C 0.96(3) . ?
C19 H19A 0.99(2) . ?
C19 H19B 0.98(3) . ?
C19 H19C 0.95(3) . ?
C20 H20A 0.95(2) . ?
C20 H20B 0.97(3) . ?
C20 H20C 0.94(2) . ?
C21 H21A 0.92(3) . ?
C21 H21B 0.97(3) . ?
C21 H21C 0.96(2) . ?
C22 H22A 1.01(3) . ?
C22 H22B 0.98(3) . ?
C22 H22C 0.95(3) . ?
C23 H23A 0.93(3) . ?
C23 H23B 0.96(3) . ?
C23 H23C 0.97(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
C10 Si1 C11 110.17(7) . . ?
C10 Si1 C12 111.35(7) . . ?
C12 Si1 C11 107.48(8) . . ?
C13 Si1 C10 111.41(7) . . ?
C13 Si1 C11 106.32(8) . . ?
C13 Si1 C12 109.92(8) . . ?
C10 Si2 C14 111.33(7) . . ?
C10 Si2 C15 113.70(7) . . ?
C10 Si2 C16 108.13(7) . . ?
C15 Si2 C14 108.22(9) . . ?
C15 Si2 C16 107.33(8) . . ?
C16 Si2 C14 107.91(8) . . ?
C17 Si3 C18 107.72(8) . . ?
C17 Si3 C19 112.86(7) . . ?
C19 Si3 C18 108.18(9) . . ?
C20 Si3 C17 112.62(8) . . ?
C20 Si3 C18 107.45(8) . . ?
C20 Si3 C19 107.79(9) . . ?
C17 Si4 C22 110.51(8) . . ?
C17 Si4 C23 110.10(8) . . ?
C21 Si4 C17 112.60(7) . . ?
C21 Si4 C22 109.76(9) . . ?
C21 Si4 C23 106.96(9) . . ?
C22 Si4 C23 106.69(9) . . ?
C10 Al1 C1 118.66(6) . . ?
C17 Al1 C1 121.60(6) . . ?
C17 Al1 C10 119.73(6) . . ?
Al1 C1 H1 121.0(12) . . ?
C2 C1 Al1 124.52(12) . . ?
C2 C1 H1 114.5(12) . . ?
C1 C2 C3 126.22(14) . . ?
C1 C2 H2 118.0(12) . . ?
C3 C2 H2 115.8(12) . . ?
C4 C3 C2 120.21(13) . . ?
C9 C3 C2 120.61(13) . . ?
C9 C3 C4 119.16(13) . . ?
C5 C4 C3 123.22(12) . . ?
C5 C4 C6 117.80(13) . . ?
C6 C4 C3 118.97(13) . . ?
C4 C5 H5 118.9(12) . . ?
C6 C5 C4 122.30(12) 3_666 . ?
C6 C5 H5 118.8(12) 3_666 . ?
C5 C6 C4 119.90(13) 3_666 . ?
C5 C6 C7 121.06(13) 3_666 . ?
C7 C6 C4 119.04(13) . . ?
C6 C7 H7 118.0(13) . . ?
C8 C7 C6 120.61(13) . . ?
C8 C7 H7 121.3(13) . . ?
C7 C8 C9 120.58(14) . . ?
C7 C8 H8 119.0(12) . . ?
C9 C8 H8 120.4(12) . . ?
C3 C9 C8 121.63(14) . . ?
C3 C9 H9 118.9(13) . . ?
C8 C9 H9 119.5(13) . . ?
Si1 C10 Al1 110.66(7) . . ?
Si1 C10 H10 105.6(11) . . ?
Si2 C10 Si1 117.67(8) . . ?
Si2 C10 Al1 111.88(7) . . ?
Si2 C10 H10 104.8(11) . . ?
Al1 C10 H10 105.1(11) . . ?
Si1 C11 H11A 108.0(16) . . ?
Si1 C11 H11B 111.1(15) . . ?
Si1 C11 H11C 111.2(15) . . ?
H11A C11 H11B 110(2) . . ?
H11A C11 H11C 109(2) . . ?
H11B C11 H11C 108(2) . . ?
Si1 C12 H12A 110.2(15) . . ?
Si1 C12 H12B 107.3(14) . . ?
Si1 C12 H12C 107.8(15) . . ?
H12A C12 H12B 107(2) . . ?
H12A C12 H12C 113(2) . . ?
H12B C12 H12C 111(2) . . ?
Si1 C13 H13A 112.7(13) . . ?
Si1 C13 H13B 110.3(13) . . ?
Si1 C13 H13C 109.7(14) . . ?
H13A C13 H13B 109.3(19) . . ?
H13A C13 H13C 108(2) . . ?
H13B C13 H13C 106.8(19) . . ?
Si2 C14 H14A 111.5(14) . . ?
Si2 C14 H14B 110.0(15) . . ?
Si2 C14 H14C 109.8(16) . . ?
H14A C14 H14B 104(2) . . ?
H14A C14 H14C 111(2) . . ?
H14B C14 H14C 111(2) . . ?
Si2 C15 H15A 108.1(16) . . ?
Si2 C15 H15B 110.4(15) . . ?
Si2 C15 H15C 111.3(14) . . ?
H15A C15 H15B 110(2) . . ?
H15A C15 H15C 106(2) . . ?
H15B C15 H15C 111(2) . . ?
Si2 C16 H16A 111.0(15) . . ?
Si2 C16 H16B 108.1(16) . . ?
Si2 C16 H16C 109.0(15) . . ?
H16A C16 H16B 111(2) . . ?
H16A C16 H16C 109(2) . . ?
H16B C16 H16C 108(2) . . ?
Si3 C17 Al1 114.69(8) . . ?
Si3 C17 H17 104.7(14) . . ?
Si4 C17 Si3 118.30(8) . . ?
Si4 C17 Al1 113.28(7) . . ?
Si4 C17 H17 102.2(14) . . ?
Al1 C17 H17 100.6(14) . . ?
Si3 C18 H18A 110.3(18) . . ?
Si3 C18 H18B 109.1(16) . . ?
Si3 C18 H18C 110.0(14) . . ?
H18A C18 H18B 112(2) . . ?
H18A C18 H18C 108(2) . . ?
H18B C18 H18C 108(2) . . ?
Si3 C19 H19A 112.4(13) . . ?
Si3 C19 H19B 110.1(15) . . ?
Si3 C19 H19C 109.9(16) . . ?
H19A C19 H19B 106(2) . . ?
H19A C19 H19C 111(2) . . ?
H19B C19 H19C 107(2) . . ?
Si3 C20 H20A 110.1(15) . . ?
Si3 C20 H20B 109.2(15) . . ?
Si3 C20 H20C 110.4(15) . . ?
H20A C20 H20B 107(2) . . ?
H20A C20 H20C 111(2) . . ?
H20B C20 H20C 110(2) . . ?
Si4 C21 H21A 110.7(16) . . ?
Si4 C21 H21B 111.7(17) . . ?
Si4 C21 H21C 111.9(14) . . ?
H21A C21 H21B 107(2) . . ?
H21A C21 H21C 106(2) . . ?
H21B C21 H21C 109(2) . . ?
Si4 C22 H22A 113.5(15) . . ?
Si4 C22 H22B 110.3(16) . . ?
Si4 C22 H22C 110.7(17) . . ?
H22A C22 H22B 107(2) . . ?
H22A C22 H22C 105(2) . . ?
H22B C22 H22C 110(2) . . ?
Si4 C23 H23A 106.5(17) . . ?
Si4 C23 H23B 110.4(16) . . ?
Si4 C23 H23C 112.0(14) . . ?
H23A C23 H23B 109(2) . . ?
H23A C23 H23C 111(2) . . ?
H23B C23 H23C 108(2) . . ?

_olex2_date_sample_data_collection 2020-06-29
_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 5.548
_oxdiff_exptl_absorpt_empirical_full_min 0.404
####################################################################### 
# 
# 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_anti-5
_database_code_depnum_ccdc_archive 'CCDC 2163883'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was aders17

_audit_creation_date             2020-09-15
_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
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H20'
_chemical_formula_sum            'C36 H20'
_chemical_formula_weight         452.52
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H20'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.97671(17)
_cell_length_b                   15.5959(3)
_cell_length_c                   10.1573(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.596(2)
_cell_angle_gamma                90
_cell_volume                     1217.08(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12854
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9260
_cell_measurement_theta_min      5.7430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.661
_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    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0443
0 -1 1 0.0443
-1 0 0 0.1503
1 -1 0 0.1432
0 2 1 0.0472
0 -2 -1 0.0472
0 1 0 0.0315
-1 5 2 0.0377
-1 1 -5 0.0573

_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.089
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
0.0008 0.9995 -1.0009 -0.1852 -0.0166 -0.0024
-0.0008 -0.9995 1.0009 0.1852 0.0166 0.0024
-0.9998 -0.0025 -0.0006 -0.0287 -0.1750 -0.0935
1.0005 -0.9980 0.0015 0.0796 0.2083 0.0156
-0.0029 2.0021 0.9983 0.0327 -0.0834 0.2361
0.0029 -2.0021 -0.9983 -0.0327 0.0834 -0.2361
-0.0007 1.0005 -0.0009 -0.0508 -0.0334 0.0779
-1.0063 5.0022 1.9951 -0.0142 -0.3752 0.4566
-0.9931 0.9929 -5.0016 -0.7513 -0.1248 -0.4172

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21149
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.562
_diffrn_reflns_theta_min         5.759
_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 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  -6.00   1.00    1.00    --  -38.50 125.00 -60.00   69
  2  ω    -86.00  -7.00   1.00    1.00    --  -38.50 125.00-150.00   79
  3  ω    -59.00  31.00   1.00    1.00    --  -38.50  38.00-150.00   90
  4  ω    -63.00  25.00   1.00    1.00    --  -38.50  57.00 120.00   88
  5  ω     14.00  40.00   1.00    1.00    --   42.70  82.00 -31.46   26
  6  ω     24.00  55.00   1.00    1.00    --   42.70  57.00  30.00   31
  7  ω     23.00 113.00   1.00    1.00    --   42.70  38.00 150.00   90
  8  ω     11.00  36.00   1.00    1.00    --   42.70  82.00-124.61   25
  9  ω     64.00 105.00   1.00    1.00    --   42.70  57.00  30.00   41
 10  ω     19.00 111.00   1.00    1.00    --   42.70  57.00-150.00   92
 11  ω     58.00  93.00   1.00    1.00    --   42.70  57.00  90.00   35
 12  ω     18.00  46.00   1.00    1.00    --   42.70  57.00  90.00   28
 13  ω     18.00  55.00   1.00    1.00    --   42.70  57.00 -90.00   37
 14  ω     16.00  42.00   1.00    1.00    --   42.70  78.00  49.78   26
 15  ω     11.00  42.00   1.00    1.00    --   42.70  81.00 114.63   31
 16  ω     22.00  65.00   1.00    1.00    --   42.70  38.00   0.00   43
 17  ω     13.00  38.00   1.00    1.00    --   42.70  76.00 -66.37   25
 18  ω     15.00  40.00   1.00    1.00    --   42.70  78.00 175.56   25
 19  ω     59.00  87.00   1.00    1.00    --   42.70  57.00 -90.00   28
 20  ω     83.00 109.00   1.00    1.00    --  111.00  68.00 144.55   26
 21  ω     83.00 115.00   1.00    1.00    --  111.00  67.00 162.39   32
 22  ω    146.00 173.00   1.00    1.00    --  111.00  56.00 -37.52   27
 23  ω     88.00 116.00   1.00    1.00    --  111.00  61.00-180.00   28
 24  ω    125.00 156.00   1.00    1.00    --  111.00  52.00-125.20   31
 25  ω     85.00 112.00   1.00    1.00    --  111.00  61.00 -30.00   27
 26  ω     85.00 175.00   1.00    1.00    --  111.00  61.00-120.00   90
 27  ω     42.00 113.00   1.00    1.00    --  111.00-125.00 -60.00   71
 28  ω     85.00 133.00   1.00    1.00    --  111.00  61.00 -90.00   48
 29  ω     88.00 118.00   1.00    1.00    --  111.00  52.00-125.20   30
 30  ω     87.00 112.00   1.00    1.00    --  111.00  56.00 -37.52   25
 31  ω    149.00 178.00   1.00    1.00    --  111.00  68.00 102.01   29
 32  ω     87.00 113.00   1.00    1.00    --  111.00-125.00-120.00   26
 33  ω     88.00 118.00   1.00    1.00    --  111.00  61.00 120.00   30
 34  ω     87.00 119.00   1.00    1.00    --  111.00  54.00-162.63   32
 35  ω     85.00 112.00   1.00    1.00    --  111.00  61.00  60.00   27
 36  ω     46.00 137.00   1.00    1.00    --  111.00 -61.00   0.00   91
 37  ω     83.00 109.00   1.00    1.00    --  111.00  70.00  -4.31   26
 38  ω    121.00 177.00   1.00    1.00    --  111.00  58.00  -3.58   56
 39  ω     82.00 109.00   1.00    1.00    --  111.00  73.00-122.02   27
 40  ω     32.00 107.00   1.00    1.00    --  111.00 -94.00 -60.00   75
 41  ω     85.00 177.00   1.00    1.00    --  111.00  61.00 -60.00   92
 42  ω     61.00 136.00   1.00    1.00    --  111.00 -61.00 120.00   75
 43  ω     85.00 112.00   1.00    1.00    --  111.00  61.00  30.00   27
 44  ω     44.00  69.00   1.00    1.00    --  111.00-125.00 120.00   25
 45  ω     86.00 113.00   1.00    1.00    --  111.00-125.00 120.00   27
 46  ω     85.00 178.00   1.00    1.00    --  111.00  61.00  90.00   93
 47  ω     84.00 111.00   1.00    1.00    --  111.00  64.00  78.77   27
 48  ω     89.00 172.00   1.00    1.00    --  111.00  45.00  60.00   83
 49  ω     86.00 123.00   1.00    1.00    --  111.00  57.00 -13.79   37
 50  ω     91.00 163.00   1.00    1.00    --  111.00  45.00  30.00   72
 51  ω     42.00 107.00   1.00    1.00    --  111.00-125.00-180.00   65
 52  ω    127.00 175.00   1.00    1.00    --  111.00  61.00-180.00   48
 53  ω     87.00 114.00   1.00    1.00    --  111.00  50.00-142.24   27
 54  ω     91.00 118.00   1.00    1.00    --  111.00  45.00  90.00   27
 55  ω     44.00 101.00   1.00    1.00    --  111.00 -94.00   0.00   57
 56  ω    125.00 178.00   1.00    1.00    --  111.00  68.00 144.55   53
 57  ω     83.00 134.00   1.00    1.00    --  111.00  68.00 -81.48   51
 58  ω     86.00 119.00   1.00    1.00    --  111.00  58.00  -3.58   33
 59  ω     83.00 109.00   1.00    1.00    --  111.00  68.00 102.01   26
 60  ω     85.00 138.00   1.00    1.00    --  111.00  59.00 139.19   53
;
_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      0.0287734000
_diffrn_orient_matrix_UB_12      -0.0506755000
_diffrn_orient_matrix_UB_13      0.1344449000
_diffrn_orient_matrix_UB_21      0.1751176000
_diffrn_orient_matrix_UB_22      -0.0332240000
_diffrn_orient_matrix_UB_23      -0.0164239000
_diffrn_orient_matrix_UB_31      0.0932982000
_diffrn_orient_matrix_UB_32      0.0779998000
_diffrn_orient_matrix_UB_33      0.0803815000
_diffrn_oxdiff_digest_frames     
;
013dcb5d03c194dbc51931b7ba8db3d95102765dce2
;
_diffrn_oxdiff_digest_hkl        
;
0139e3fbc2513c943d6986169a48b401f1b430
;
_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         0.892
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                4805
_reflns_number_total             4977
_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.
 
 _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 (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         0.166
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 2180 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       0.0036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4977
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.035
_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)+(0.0483P)²+0.1842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C21(H21), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C23(H23), C24(H24),
 C25(H25), C30(H30), C31(H31), C32(H32)
2.c :
 C16(H16), C18(H18), C34(H34), C36(H36)
;
_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
C1 C 0.4516(2) 0.55726(13) 0.65434(19) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.4456(2) 0.53972(11) 0.51797(18) 0.0216(4) Uani 1 1 d . . . . .
C3 C 0.3846(2) 0.60527(12) 0.40532(18) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.395571 0.662520 0.446515 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5032(2) 0.60003(13) 0.31136(18) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.5687(3) 0.67286(14) 0.2638(2) 0.0305(4) Uani 1 1 d . . . . .
H5 H 0.545807 0.726860 0.293721 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6687(3) 0.66479(16) 0.1712(2) 0.0358(5) Uani 1 1 d . . . . .
H6 H 0.712334 0.713506 0.139219 0.043 Uiso 1 1 calc R . . . .
C7 C 0.7030(3) 0.58519(15) 0.1270(2) 0.0336(5) Uani 1 1 d . . . . .
H7 H 0.768332 0.580379 0.064096 0.040 Uiso 1 1 calc R . . . .
C8 C 0.6403(2) 0.51091(15) 0.17608(19) 0.0279(4) Uani 1 1 d . . . . .
C9 C 0.5412(2) 0.51876(13) 0.27043(18) 0.0233(4) Uani 1 1 d . . . . .
C10 C 0.4684(2) 0.44250(12) 0.32976(18) 0.0223(4) Uani 1 1 d . . . . .
H10 H 0.535222 0.391321 0.319863 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4902(2) 0.45859(12) 0.48079(18) 0.0221(4) Uani 1 1 d . . . . .
C12 C 0.5445(2) 0.39569(13) 0.57969(19) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.573801 0.341444 0.554962 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5552(3) 0.41380(13) 0.71623(19) 0.0285(4) Uani 1 1 d . . . . .
H13 H 0.593718 0.371794 0.782462 0.034 Uiso 1 1 calc R . . . .
C14 C 0.5091(2) 0.49372(13) 0.75371(19) 0.0277(4) Uani 1 1 d . . . . .
H14 H 0.516144 0.505312 0.844855 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3922(3) 0.63910(13) 0.6889(2) 0.0321(4) Uani 1 1 d . . . . .
C16 C 0.3349(4) 0.70681(15) 0.7089(3) 0.0470(6) Uani 1 1 d . . . . .
H16 H 0.290062 0.759735 0.724574 0.056 Uiso 1 1 calc R . . . .
C17 C 0.6743(3) 0.42914(16) 0.1246(2) 0.0367(5) Uani 1 1 d . . . . .
C18 C 0.7017(5) 0.3636(2) 0.0759(3) 0.0619(9) Uani 1 1 d . . . . .
H18 H 0.723331 0.312025 0.037610 0.074 Uiso 1 1 calc R . . . .
C19 C 0.1154(2) 0.63704(14) 0.0743(2) 0.0285(4) Uani 1 1 d . . . . .
C20 C 0.1640(2) 0.57305(13) 0.17407(18) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.1833(2) 0.58952(12) 0.32412(19) 0.0228(4) Uani 1 1 d . . . . .
H21 H 0.116773 0.641065 0.332691 0.027 Uiso 1 1 calc R . . . .
C22 C 0.1072(2) 0.51430(12) 0.38226(18) 0.0229(4) Uani 1 1 d . . . . .
C23 C 0.0032(2) 0.52525(13) 0.47092(19) 0.0259(4) Uani 1 1 d . . . . .
H23 H -0.027128 0.580053 0.492339 0.031 Uiso 1 1 calc R . . . .
C24 C -0.0554(2) 0.45343(14) 0.5277(2) 0.0288(4) Uani 1 1 d . . . . .
H24 H -0.125868 0.460413 0.586477 0.035 Uiso 1 1 calc R . . . .
C25 C -0.0092(3) 0.37235(13) 0.4969(2) 0.0282(4) Uani 1 1 d . . . . .
H25 H -0.047608 0.324923 0.536043 0.034 Uiso 1 1 calc R . . . .
C26 C 0.0953(2) 0.36041(12) 0.40692(19) 0.0250(4) Uani 1 1 d . . . . .
C27 C 0.1516(2) 0.43252(12) 0.34768(18) 0.0223(4) Uani 1 1 d . . . . .
C28 C 0.2659(2) 0.42633(12) 0.25090(18) 0.0230(4) Uani 1 1 d . . . . .
H28 H 0.254136 0.368682 0.211059 0.028 Uiso 1 1 calc R . . . .
C29 C 0.2032(2) 0.49092(13) 0.13696(19) 0.0245(4) Uani 1 1 d . . . . .
C30 C 0.1928(3) 0.47253(14) 0.0008(2) 0.0305(4) Uani 1 1 d . . . . .
H30 H 0.220022 0.417901 -0.023785 0.037 Uiso 1 1 calc R . . . .
C31 C 0.1415(3) 0.53588(15) -0.0984(2) 0.0358(5) Uani 1 1 d . . . . .
H31 H 0.133100 0.523147 -0.189412 0.043 Uiso 1 1 calc R . . . .
C32 C 0.1031(3) 0.61753(15) -0.0626(2) 0.0339(5) Uani 1 1 d . . . . .
H32 H 0.068958 0.659568 -0.129365 0.041 Uiso 1 1 calc R . . . .
C33 C 0.0844(2) 0.72327(14) 0.1133(2) 0.0314(4) Uani 1 1 d . . . . .
C34 C 0.0623(3) 0.79440(16) 0.1486(2) 0.0391(5) Uani 1 1 d . . . . .
H34 H 0.045020 0.849842 0.176002 0.047 Uiso 1 1 calc R . . . .
C35 C 0.1499(2) 0.27584(13) 0.3808(2) 0.0285(4) Uani 1 1 d . . . . .
C36 C 0.2000(3) 0.20644(14) 0.3615(2) 0.0343(4) Uani 1 1 d . . . . .
H36 H 0.239247 0.152123 0.346361 0.041 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
C1 C2 1.400(2) . ?
C1 C14 1.401(3) . ?
C1 C15 1.438(3) . ?
C2 C3 1.514(2) . ?
C2 C11 1.394(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.516(2) . ?
C3 C21 1.615(2) . ?
C4 C5 1.390(3) . ?
C4 C9 1.392(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(3) . ?
C8 C9 1.402(2) . ?
C8 C17 1.431(3) . ?
C9 C10 1.518(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.517(2) . ?
C10 C28 1.618(2) . ?
C11 C12 1.387(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.190(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.181(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.401(3) . ?
C19 C32 1.400(3) . ?
C19 C33 1.442(3) . ?
C20 C21 1.512(3) . ?
C20 C29 1.394(3) . ?
C21 H21 0.9800 . ?
C21 C22 1.512(2) . ?
C22 C23 1.389(3) . ?
C22 C27 1.394(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.405(3) . ?
C26 C27 1.405(2) . ?
C26 C35 1.436(3) . ?
C27 C28 1.513(2) . ?
C28 H28 0.9800 . ?
C28 C29 1.514(3) . ?
C29 C30 1.392(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.193(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.188(3) . ?
C36 H36 0.9300 . ?

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 C14 119.48(17) . . ?
C2 C1 C15 119.29(17) . . ?
C14 C1 C15 121.19(17) . . ?
C1 C2 C3 122.30(16) . . ?
C11 C2 C1 120.14(16) . . ?
C11 C2 C3 117.51(15) . . ?
C2 C3 H3 108.6 . . ?
C2 C3 C4 108.14(15) . . ?
C2 C3 C21 110.91(14) . . ?
C4 C3 H3 108.6 . . ?
C4 C3 C21 111.93(14) . . ?
C21 C3 H3 108.6 . . ?
C5 C4 C3 122.09(18) . . ?
C5 C4 C9 120.52(17) . . ?
C9 C4 C3 117.36(16) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.22(19) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.56(18) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C17 119.00(17) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 C17 121.61(19) . . ?
C4 C9 C8 119.43(18) . . ?
C4 C9 C10 117.24(15) . . ?
C8 C9 C10 123.31(18) . . ?
C9 C10 H10 108.7 . . ?
C9 C10 C28 111.29(14) . . ?
C11 C10 C9 108.63(15) . . ?
C11 C10 H10 108.7 . . ?
C11 C10 C28 110.76(14) . . ?
C28 C10 H10 108.7 . . ?
C2 C11 C10 117.11(15) . . ?
C12 C11 C2 119.90(16) . . ?
C12 C11 C10 122.93(17) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.02(19) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.45(18) . . ?
C14 C13 H13 119.8 . . ?
C1 C14 H14 120.0 . . ?
C13 C14 C1 119.96(17) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C1 175.5(2) . . ?
C15 C16 H16 180.0 . . ?
C18 C17 C8 176.6(2) . . ?
C17 C18 H18 180.0 . . ?
C20 C19 C33 119.98(18) . . ?
C32 C19 C20 119.7(2) . . ?
C32 C19 C33 120.28(18) . . ?
C19 C20 C21 122.81(18) . . ?
C29 C20 C19 119.82(17) . . ?
C29 C20 C21 117.33(16) . . ?
C3 C21 H21 108.5 . . ?
C20 C21 C3 111.02(14) . . ?
C20 C21 H21 108.5 . . ?
C20 C21 C22 108.60(15) . . ?
C22 C21 C3 111.53(14) . . ?
C22 C21 H21 108.5 . . ?
C23 C22 C21 122.01(17) . . ?
C23 C22 C27 120.82(17) . . ?
C27 C22 C21 117.12(15) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.58(18) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.19(17) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.77(17) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 119.10(18) . . ?
C25 C26 C35 120.30(17) . . ?
C27 C26 C35 120.55(17) . . ?
C22 C27 C26 119.51(16) . . ?
C22 C27 C28 117.42(16) . . ?
C26 C27 C28 123.03(17) . . ?
C10 C28 H28 108.6 . . ?
C27 C28 C10 111.35(14) . . ?
C27 C28 H28 108.6 . . ?
C27 C28 C29 108.75(15) . . ?
C29 C28 C10 110.80(14) . . ?
C29 C28 H28 108.6 . . ?
C20 C29 C28 117.16(16) . . ?
C30 C29 C20 119.99(18) . . ?
C30 C29 C28 122.77(18) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.41(19) . . ?
C32 C31 H31 119.8 . . ?
C19 C32 H32 120.0 . . ?
C31 C32 C19 120.04(19) . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C19 178.3(2) . . ?
C33 C34 H34 180.0 . . ?
C36 C35 C26 178.0(2) . . ?
C35 C36 H36 180.0 . . ?

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 138.98(17) . . . . ?
C1 C2 C3 C21 -97.9(2) . . . . ?
C1 C2 C11 C10 175.78(16) . . . . ?
C1 C2 C11 C12 -1.5(3) . . . . ?
C2 C1 C14 C13 -1.6(3) . . . . ?
C2 C3 C4 C5 -135.54(18) . . . . ?
C2 C3 C4 C9 46.2(2) . . . . ?
C2 C3 C21 C20 -120.62(17) . . . . ?
C2 C3 C21 C22 0.6(2) . . . . ?
C2 C11 C12 C13 -0.3(3) . . . . ?
C3 C2 C11 C10 -1.8(2) . . . . ?
C3 C2 C11 C12 -179.06(17) . . . . ?
C3 C4 C5 C6 -176.18(18) . . . . ?
C3 C4 C9 C8 175.59(16) . . . . ?
C3 C4 C9 C10 -3.3(2) . . . . ?
C3 C21 C22 C23 100.3(2) . . . . ?
C3 C21 C22 C27 -77.12(19) . . . . ?
C4 C3 C21 C20 0.2(2) . . . . ?
C4 C3 C21 C22 121.51(17) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C4 C9 C10 C11 -42.3(2) . . . . ?
C4 C9 C10 C28 79.9(2) . . . . ?
C5 C4 C9 C8 -2.7(3) . . . . ?
C5 C4 C9 C10 178.51(17) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C8 C17 178.15(19) . . . . ?
C7 C8 C9 C4 1.5(3) . . . . ?
C7 C8 C9 C10 -179.74(16) . . . . ?
C8 C9 C10 C11 138.95(17) . . . . ?
C8 C9 C10 C28 -98.9(2) . . . . ?
C9 C4 C5 C6 2.0(3) . . . . ?
C9 C10 C11 C2 45.0(2) . . . . ?
C9 C10 C11 C12 -137.85(18) . . . . ?
C9 C10 C28 C27 -120.28(17) . . . . ?
C9 C10 C28 C29 0.9(2) . . . . ?
C10 C11 C12 C13 -177.41(16) . . . . ?
C10 C28 C29 C20 -78.06(19) . . . . ?
C10 C28 C29 C30 98.6(2) . . . . ?
C11 C2 C3 C4 -43.5(2) . . . . ?
C11 C2 C3 C21 79.57(19) . . . . ?
C11 C10 C28 C27 0.7(2) . . . . ?
C11 C10 C28 C29 121.85(17) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C12 C13 C14 C1 -0.2(3) . . . . ?
C14 C1 C2 C3 179.88(17) . . . . ?
C14 C1 C2 C11 2.4(3) . . . . ?
C15 C1 C2 C3 2.3(3) . . . . ?
C15 C1 C2 C11 -175.17(17) . . . . ?
C15 C1 C14 C13 175.98(18) . . . . ?
C17 C8 C9 C4 -176.27(18) . . . . ?
C17 C8 C9 C10 2.5(3) . . . . ?
C19 C20 C21 C3 -98.09(19) . . . . ?
C19 C20 C21 C22 138.94(17) . . . . ?
C19 C20 C29 C28 176.19(15) . . . . ?
C19 C20 C29 C30 -0.5(2) . . . . ?
C20 C19 C32 C31 -1.1(3) . . . . ?
C20 C21 C22 C23 -137.06(17) . . . . ?
C20 C21 C22 C27 45.5(2) . . . . ?
C20 C29 C30 C31 -0.6(3) . . . . ?
C21 C3 C4 C5 102.0(2) . . . . ?
C21 C3 C4 C9 -76.2(2) . . . . ?
C21 C20 C29 C28 -1.4(2) . . . . ?
C21 C20 C29 C30 -178.15(16) . . . . ?
C21 C22 C23 C24 -176.35(16) . . . . ?
C21 C22 C27 C26 175.26(16) . . . . ?
C21 C22 C27 C28 -2.3(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C22 C27 C28 C10 79.7(2) . . . . ?
C22 C27 C28 C29 -42.7(2) . . . . ?
C23 C22 C27 C26 -2.2(3) . . . . ?
C23 C22 C27 C28 -179.77(17) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C24 C25 C26 C35 176.87(18) . . . . ?
C25 C26 C27 C22 1.9(3) . . . . ?
C25 C26 C27 C28 179.33(16) . . . . ?
C26 C27 C28 C10 -97.8(2) . . . . ?
C26 C27 C28 C29 139.85(17) . . . . ?
C27 C22 C23 C24 1.0(3) . . . . ?
C27 C28 C29 C20 44.6(2) . . . . ?
C27 C28 C29 C30 -138.74(17) . . . . ?
C28 C10 C11 C2 -77.5(2) . . . . ?
C28 C10 C11 C12 99.6(2) . . . . ?
C28 C29 C30 C31 -177.13(18) . . . . ?
C29 C20 C21 C3 79.45(19) . . . . ?
C29 C20 C21 C22 -43.5(2) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C30 C31 C32 C19 0.0(3) . . . . ?
C32 C19 C20 C21 178.85(17) . . . . ?
C32 C19 C20 C29 1.4(3) . . . . ?
C33 C19 C20 C21 1.1(3) . . . . ?
C33 C19 C20 C29 -176.42(16) . . . . ?
C33 C19 C32 C31 176.70(17) . . . . ?
C35 C26 C27 C22 -175.38(17) . . . . ?
C35 C26 C27 C28 2.1(3) . . . . ?

_olex2_date_sample_data_collection 2020-09-14
_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 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.828
####################################################################### 
# 
# 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_anti-9
_database_code_depnum_ccdc_archive 'CCDC 2163888'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was aders28_auto

_audit_creation_date             2021-06-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H176 Al4 Si16, C6 H6'
_chemical_formula_sum            'C98 H182 Al4 Si16'
_chemical_formula_weight         1917.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C98H182Al4Si16
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      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                   15.1482(3)
_cell_length_b                   18.5350(3)
_cell_length_c                   23.3981(4)
_cell_angle_alpha                102.967(2)
_cell_angle_beta                 103.576(2)
_cell_angle_gamma                97.456(2)
_cell_volume                     6106.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47681
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.2690
_cell_measurement_theta_min      2.6720
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2092
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0510
0 0 -1 0.0510
0 -1 0 0.0700
0 1 0 0.0670
1 0 0 0.0148
-1 0 0 0.0148

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0007 0.0000 0.9997 0.0016 0.0080 0.0698
-0.0007 -0.0000 -0.9997 -0.0016 -0.0080 -0.0698
-0.0005 -0.9999 0.0005 -0.0108 0.0800 -0.0321
0.0005 0.9999 -0.0005 0.0108 -0.0800 0.0321
1.0004 -0.0001 0.0003 -0.0986 -0.0220 0.0342
-1.0004 0.0001 -0.0003 0.0986 0.0220 -0.0342

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            124476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.015
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  -6.00   1.00    2.50    --  -38.50 125.00  30.00   70
  2  ω   -116.00  -8.00   1.00    2.50    --  -38.50 -19.00  90.00  108
  3  ω    -74.00 -29.00   1.00    2.50    --  -38.50 125.00  90.00   45
  4  ω    -56.00  33.00   1.00    2.50    --  -38.50  37.00 -90.00   89
  5  ω    -56.00  28.00   1.00    2.50    --  -38.50  57.00  30.00   84
  6  ω    -37.00  31.00   1.00    2.50    --  -38.50  37.00-180.00   68
  7  ω     17.00  88.00   1.00    2.50    --   42.20  71.00-126.58   71
  8  ω     27.00  96.00   1.00    2.50    --   42.20-125.00 -30.00   69
  9  ω     11.00  36.00   1.00    2.50    --   42.20  82.00-149.74   25
 10  ω     13.00  42.00   1.00    2.50    --   42.20  78.00 107.23   29
 11  ω     11.00  40.00   1.00    2.50    --   42.20  81.00 -86.00   29
 12  ω     58.00  97.00   1.00    2.50    --   42.20  37.00-150.00   39
 13  ω     16.00  99.00   1.00    2.50    --   42.20  67.00 -27.86   83
 14  ω     17.00  50.00   1.00    2.50    --   42.20  57.00  90.00   33
 15  ω     23.00  53.00   1.00    2.50    --   42.20  37.00-150.00   30
 16  ω     55.00  82.00   1.00    2.50    --   42.20  57.00  90.00   27
 17  ω     11.00  38.00   1.00    2.50    --   42.20  80.00  31.99   27
 18  ω     13.00  42.00   1.00    2.50    --   42.20  76.00 159.39   29
 19  ω     18.00  87.00   1.00    2.50    --   42.20  57.00  30.00   69
 20  ω     13.00  38.00   1.00    2.50    --   42.20  77.00  -3.22   25
 21  ω     17.00 111.00   1.00    2.50    --   42.20  57.00 -90.00   94
 22  ω     85.00 125.00   1.00   10.00    --  111.00  62.00-112.45   40
 23  ω    153.00 178.00   1.00   10.00    --  111.00  67.00 149.05   25
 24  ω     88.00 115.00   1.00   10.00    --  111.00  47.00 149.19   27
 25  ω     85.00 117.00   1.00   10.00    --  111.00  60.00 168.22   32
 26  ω    129.00 177.00   1.00   10.00    --  111.00  57.00 144.79   48
 27  ω     83.00 112.00   1.00   10.00    --  111.00  70.00-168.30   29
 28  ω     83.00 110.00   1.00   10.00    --  111.00  69.00  88.11   27
 29  ω    147.00 178.00   1.00   10.00    --  111.00  69.00  88.11   31
 30  ω     46.00 107.00   1.00   10.00    --  111.00 -97.00  76.22   61
 31  ω     83.00 110.00   1.00   10.00    --  111.00  67.00 149.05   27
 32  ω     86.00 113.00   1.00   10.00    --  111.00  57.00 144.79   27
 33  ω     85.00 112.00   1.00   10.00    --  111.00  61.00  11.02   27
 34  ω     83.00 178.00   1.00   10.00    --  111.00  67.00 -13.95   95
 35  ω     82.00 109.00   1.00   10.00    --  111.00  71.00 177.84   27
 36  ω     86.00 139.00   1.00   10.00    --  111.00  58.00 -18.98   53
 37  ω    142.00 178.00   1.00   10.00    --  111.00  64.00 -77.58   36
 38  ω     84.00 111.00   1.00   10.00    --  111.00  64.00 -77.58   27
 39  ω     85.00 113.00   1.00   10.00    --  111.00  60.00 -66.59   28
 40  ω     87.00 114.00   1.00   10.00    --  111.00  52.00-116.48   27
 41  ω    115.00 178.00   1.00   10.00    --  111.00  61.00 120.00   63
 42  ω     85.00 112.00   1.00   10.00    --  111.00  61.00 120.00   27
 43  ω     89.00 155.00   1.00   10.00    --  111.00  45.00  60.00   66
 44  ω     31.00 107.00   1.00   10.00    --  111.00 -94.00 120.00   76
 45  ω     84.00 126.00   1.00   10.00    --  111.00  64.00 102.58   42
 46  ω     87.00 113.00   1.00   10.00    --  111.00-125.00  60.00   26
 47  ω     85.00 171.00   1.00   10.00    --  111.00  61.00  74.76   86
 48  ω     43.00 135.00   1.00   10.00    --  111.00 -61.00 120.00   92
 49  ω     85.00 168.00   1.00   10.00    --  111.00  61.00  30.00   83
 50  ω     85.00 112.00   1.00   10.00    --  111.00  61.00  60.00   27
 51  ω     86.00 113.00   1.00   10.00    --  111.00  61.00   0.00   27
 52  ω     89.00 116.00   1.00   10.00    --  111.00  45.00-120.00   27
 53  ω    132.00 176.00   1.00   10.00    --  111.00  71.00 -60.90   44
 54  ω     85.00 178.00   1.00   10.00    --  111.00  61.00-180.00   93
 55  ω     85.00 111.00   1.00   10.00    --  111.00  61.00 150.00   26
 56  ω     89.00 154.00   1.00   10.00    --  111.00  45.00 -90.00   65
 57  ω     31.00 107.00   1.00   10.00    --  111.00 -94.00 -60.00   76
 58  ω     85.00 112.00   1.00   10.00    --  111.00  60.00-119.85   27
 59  ω     84.00 178.00   1.00   10.00    --  111.00  65.00-150.79   94
 60  ω     85.00 113.00   1.00   10.00    --  111.00  61.00 -60.00   28
 61  ω     84.00 176.00   1.00   10.00    --  111.00  63.00 -89.12   92
 62  ω     88.00 113.00   1.00   10.00    --  111.00-125.00-120.00   25
 63  ω     85.00 113.00   1.00   10.00    --  111.00  61.00 -30.00   28
 64  ω     42.00 113.00   1.00   10.00    --  111.00-125.00 -60.00   71
 65  ω     84.00 110.00   1.00   10.00    --  111.00  64.00  15.44   26
 66  ω     85.00 112.00   1.00   10.00    --  111.00  61.00  90.00   27
 67  ω     46.00 132.00   1.00   10.00    --  111.00 -61.00 -60.00   86
 68  ω     44.00  71.00   1.00   10.00    --  111.00-125.00-120.00   27
 69  ω    130.00 158.00   1.00   10.00    --  111.00  62.00-112.45   28
 70  ω     89.00 125.00   1.00   10.00    --  111.00  44.00 -20.88   36
 71  ω     82.00 108.00   1.00   10.00    --  111.00  71.00 -60.90   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0985738000
_diffrn_orient_matrix_UB_12      0.0108727000
_diffrn_orient_matrix_UB_13      0.0016414000
_diffrn_orient_matrix_UB_21      -0.0219829000
_diffrn_orient_matrix_UB_22      -0.0800346000
_diffrn_orient_matrix_UB_23      0.0080396000
_diffrn_orient_matrix_UB_31      0.0341688000
_diffrn_orient_matrix_UB_32      0.0321102000
_diffrn_orient_matrix_UB_33      0.0697528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_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                20284
_reflns_number_total             25339
_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.
 
 _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         0.865
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         25339
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+5.3929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1455
_refine_special_details          
;
One SiMe- group
is disordered with ratio 56:44, SIMU restraints were applied
for disordered atoms.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C62 \\sim C62B \\sim C63 \\sim C63B \\sim C64 \\sim C64B: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Sof(C62B)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63B)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C64B)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(1)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C24(H24), C37(H37), C44(H44), C51(H51), C58(H58),
 C65(H65), C72(H72), C79(H79), C86(H86)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20),
 C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C93(H93), C94(H94), C95(H95),
 C96(H96), C97(H97), C98(H98)
4.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C62B(H62D,H62E,H62F), C63(H63A,H63B,H63C), C63B(H63D,H63E,H63F), C64(H64A,H64B,
 H64C), C64B(H64D,H64E,H64F), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C)
;
_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 0.19137(5) 0.76742(4) 0.26295(4) 0.03350(16) Uani 1 1 d . . . . .
Si2 Si 0.02124(5) 0.72942(5) 0.31923(4) 0.03695(17) Uani 1 1 d . . . . .
Si3 Si 0.33934(5) 0.73738(4) 0.49695(3) 0.03335(16) Uani 1 1 d . . . . .
Si4 Si 0.18687(5) 0.58604(4) 0.46092(4) 0.03535(17) Uani 1 1 d . . . . .
Si5 Si 0.55879(5) 0.32878(5) -0.06745(4) 0.03841(18) Uani 1 1 d . . . . .
Si6 Si 0.73153(8) 0.44671(5) -0.06635(4) 0.0551(3) Uani 1 1 d . . . . .
Si7 Si 0.82921(5) 0.22874(4) 0.03225(4) 0.03750(17) Uani 1 1 d . . . . .
Si8 Si 0.92272(6) 0.38352(5) 0.13199(4) 0.0450(2) Uani 1 1 d . . . . .
Si9 Si 0.18704(4) 0.06708(4) 0.12979(3) 0.02832(14) Uani 1 1 d . . . . .
Si10 Si 0.31197(5) 0.09627(4) 0.04190(3) 0.02935(14) Uani 1 1 d . . . . .
Si11 Si 0.52733(5) 0.00762(4) 0.23696(4) 0.03304(16) Uani 1 1 d . . . . .
Si12 Si 0.62975(4) 0.13606(4) 0.19043(3) 0.02866(14) Uani 1 1 d . . . . .
Si13 Si 0.69978(5) 0.92635(4) 0.56247(3) 0.03086(15) Uani 1 1 d . . . . .
Si14 Si 0.70032(4) 0.86548(4) 0.42572(3) 0.02542(13) Uani 1 1 d . . . . .
Si15 Si 0.94035(4) 0.77671(4) 0.66334(3) 0.02957(15) Uani 1 1 d . . . . .
Si16 Si 1.01825(5) 0.88575(4) 0.59215(4) 0.03281(16) Uani 1 1 d . . . . .
Al1 Al 0.20689(4) 0.67362(3) 0.36086(3) 0.01999(13) Uani 1 1 d . . . . .
Al2 Al 0.72747(5) 0.37367(4) 0.04631(3) 0.02262(14) Uani 1 1 d . . . . .
Al3 Al 0.40735(4) 0.11373(3) 0.18085(3) 0.02096(14) Uani 1 1 d . . . . .
Al4 Al 0.81659(4) 0.79569(4) 0.53308(3) 0.02152(14) Uani 1 1 d . . . . .
C1 C 0.33585(15) 0.49687(12) 0.27861(11) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.42605(15) 0.49285(12) 0.27449(10) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.51133(15) 0.55246(12) 0.31177(10) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.490485 0.600241 0.327456 0.026 Uiso 1 1 calc R . . . .
C4 C 0.57078(15) 0.56697(12) 0.27027(10) 0.0214(4) Uani 1 1 d . . . . .
C5 C 0.60959(16) 0.63935(13) 0.27133(11) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.596637 0.681795 0.297048 0.030 Uiso 1 1 calc R . . . .
C6 C 0.66768(17) 0.64956(14) 0.23449(12) 0.0287(5) Uani 1 1 d . . . . .
H6 H 0.694326 0.699050 0.234913 0.034 Uiso 1 1 calc R . . . .
C7 C 0.68657(17) 0.58751(14) 0.19725(12) 0.0282(5) Uani 1 1 d . . . . .
H7 H 0.727300 0.594886 0.172892 0.034 Uiso 1 1 calc R . . . .
C8 C 0.64644(16) 0.51378(13) 0.19492(11) 0.0241(5) Uani 1 1 d . . . . .
C9 C 0.58864(15) 0.50387(12) 0.23201(11) 0.0227(4) Uani 1 1 d . . . . .
C10 C 0.53956(15) 0.42745(12) 0.23301(11) 0.0224(4) Uani 1 1 d . . . . .
H10 H 0.539109 0.389507 0.195019 0.027 Uiso 1 1 calc R . . . .
C11 C 0.44065(15) 0.43180(12) 0.23267(10) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.36693(16) 0.37601(12) 0.19462(11) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.377480 0.335542 0.165607 0.031 Uiso 1 1 calc R . . . .
C13 C 0.27749(17) 0.37964(13) 0.19918(12) 0.0287(5) Uani 1 1 d . . . . .
H13 H 0.226879 0.341350 0.173591 0.034 Uiso 1 1 calc R . . . .
C14 C 0.26261(16) 0.43920(13) 0.24111(12) 0.0273(5) Uani 1 1 d . . . . .
H14 H 0.201596 0.440977 0.244490 0.033 Uiso 1 1 calc R . . . .
C15 C 0.47363(14) 0.31943(12) 0.32657(11) 0.0204(4) Uani 1 1 d . . . . .
C16 C 0.52766(14) 0.38910(12) 0.33144(10) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.58945(15) 0.39992(12) 0.29056(10) 0.0209(4) Uani 1 1 d . . . . .
H17 H 0.606262 0.350256 0.274864 0.025 Uiso 1 1 calc R . . . .
C18 C 0.67729(15) 0.45466(12) 0.32821(11) 0.0224(4) Uani 1 1 d . . . . .
C19 C 0.76333(16) 0.44036(14) 0.32328(12) 0.0285(5) Uani 1 1 d . . . . .
H19 H 0.767887 0.394463 0.297215 0.034 Uiso 1 1 calc R . . . .
C20 C 0.84240(17) 0.49324(15) 0.35649(13) 0.0328(6) Uani 1 1 d . . . . .
H20 H 0.901454 0.483787 0.353305 0.039 Uiso 1 1 calc R . . . .
C21 C 0.83516(17) 0.55952(14) 0.39411(12) 0.0304(5) Uani 1 1 d . . . . .
H21 H 0.889875 0.595447 0.416647 0.036 Uiso 1 1 calc R . . . .
C22 C 0.74916(16) 0.57568(12) 0.40021(11) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.66906(15) 0.52175(12) 0.36689(11) 0.0226(4) Uani 1 1 d . . . . .
C24 C 0.57054(15) 0.52872(12) 0.36954(10) 0.0219(4) Uani 1 1 d . . . . .
H24 H 0.574138 0.567988 0.407548 0.026 Uiso 1 1 calc R . . . .
C25 C 0.52137(15) 0.45398(12) 0.37307(10) 0.0198(4) Uani 1 1 d . . . . .
C26 C 0.46625(15) 0.44953(13) 0.41207(11) 0.0223(4) Uani 1 1 d . . . . .
H26 H 0.463814 0.493764 0.441020 0.027 Uiso 1 1 calc R . . . .
C27 C 0.41425(16) 0.38035(14) 0.40904(12) 0.0267(5) Uani 1 1 d . . . . .
H27 H 0.377130 0.376984 0.436260 0.032 Uiso 1 1 calc R . . . .
C28 C 0.41721(15) 0.31640(13) 0.36586(11) 0.0255(5) Uani 1 1 d . . . . .
H28 H 0.380137 0.269555 0.362910 0.031 Uiso 1 1 calc R . . . .
C29 C 0.31480(16) 0.56074(12) 0.32088(11) 0.0236(4) Uani 1 1 d . . . . .
H29 H 0.356781 0.580656 0.360310 0.028 Uiso 1 1 calc R . . . .
C30 C 0.24074(17) 0.59204(13) 0.30715(12) 0.0268(5) Uani 1 1 d . . . . .
H30 H 0.200541 0.572492 0.267103 0.032 Uiso 1 1 calc R . . . .
C31 C 0.67001(16) 0.44920(13) 0.15452(11) 0.0250(5) Uani 1 1 d . . . . .
H31 H 0.677527 0.405858 0.169067 0.030 Uiso 1 1 calc R . . . .
C32 C 0.68136(17) 0.44757(14) 0.09955(12) 0.0298(5) Uani 1 1 d . . . . .
H32 H 0.664510 0.488425 0.083944 0.036 Uiso 1 1 calc R . . . .
C33 C 0.47492(15) 0.25038(12) 0.28073(10) 0.0208(4) Uani 1 1 d . . . . .
H33 H 0.533796 0.240302 0.277699 0.025 Uiso 1 1 calc R . . . .
C34 C 0.40038(16) 0.20083(13) 0.24313(11) 0.0264(5) Uani 1 1 d . . . . .
H34 H 0.341039 0.208522 0.247005 0.032 Uiso 1 1 calc R . . . .
C35 C 0.74518(16) 0.64939(12) 0.43949(11) 0.0254(5) Uani 1 1 d . . . . .
H35 H 0.688151 0.666407 0.431313 0.031 Uiso 1 1 calc R . . . .
C36 C 0.81507(17) 0.69447(13) 0.48575(12) 0.0294(5) Uani 1 1 d . . . . .
H36 H 0.869601 0.674668 0.496430 0.035 Uiso 1 1 calc R . . . .
C37 C 0.14876(16) 0.74886(13) 0.32754(11) 0.0247(5) Uani 1 1 d . . . . .
H37 H 0.172966 0.796877 0.360684 0.030 Uiso 1 1 calc R . . . .
C38 C 0.1733(2) 0.86043(18) 0.24774(16) 0.0481(8) Uani 1 1 d . . . . .
H38A H 0.108023 0.864012 0.242572 0.072 Uiso 1 1 calc GR . . . .
H38B H 0.190439 0.864253 0.210513 0.072 Uiso 1 1 calc GR . . . .
H38C H 0.211899 0.901577 0.282177 0.072 Uiso 1 1 calc GR . . . .
C39 C 0.3184(2) 0.76929(19) 0.27952(17) 0.0496(8) Uani 1 1 d . . . . .
H39A H 0.350867 0.809766 0.316280 0.074 Uiso 1 1 calc GR . . . .
H39B H 0.340172 0.778324 0.244984 0.074 Uiso 1 1 calc GR . . . .
H39C H 0.331033 0.720758 0.285980 0.074 Uiso 1 1 calc GR . . . .
C40 C 0.1304(3) 0.6933(2) 0.19060(15) 0.0525(8) Uani 1 1 d . . . . .
H40A H 0.134160 0.643236 0.197204 0.079 Uiso 1 1 calc GR . . . .
H40B H 0.159862 0.699989 0.158568 0.079 Uiso 1 1 calc GR . . . .
H40C H 0.065359 0.697692 0.178126 0.079 Uiso 1 1 calc GR . . . .
C41 C -0.0401(3) 0.7971(3) 0.2875(2) 0.0713(13) Uani 1 1 d . . . . .
H41A H -0.010167 0.848608 0.311630 0.107 Uiso 1 1 calc GR . . . .
H41B H -0.104643 0.787644 0.288878 0.107 Uiso 1 1 calc GR . . . .
H41C H -0.038146 0.791181 0.245177 0.107 Uiso 1 1 calc GR . . . .
C42 C -0.0337(2) 0.6314(2) 0.27077(19) 0.0649(10) Uani 1 1 d . . . . .
H42A H 0.002845 0.595567 0.284576 0.097 Uiso 1 1 calc GR . . . .
H42B H -0.035835 0.628779 0.228141 0.097 Uiso 1 1 calc GR . . . .
H42C H -0.096689 0.618788 0.274263 0.097 Uiso 1 1 calc GR . . . .
C43 C 0.0011(2) 0.73553(19) 0.39637(15) 0.0441(7) Uani 1 1 d . . . . .
H43A H 0.031294 0.785371 0.423778 0.066 Uiso 1 1 calc GR . . . .
H43B H 0.027129 0.696494 0.413103 0.066 Uiso 1 1 calc GR . . . .
H43C H -0.065486 0.727906 0.392426 0.066 Uiso 1 1 calc GR . . . .
C44 C 0.22795(16) 0.67884(13) 0.44716(11) 0.0252(5) Uani 1 1 d . . . . .
H44 H 0.182085 0.709361 0.458893 0.030 Uiso 1 1 calc R . . . .
C45 C 0.44137(18) 0.70504(17) 0.47462(14) 0.0404(6) Uani 1 1 d . . . . .
H45A H 0.498430 0.738656 0.501528 0.061 Uiso 1 1 calc GR . . . .
H45B H 0.436878 0.706051 0.432346 0.061 Uiso 1 1 calc GR . . . .
H45C H 0.442243 0.653484 0.478288 0.061 Uiso 1 1 calc GR . . . .
C46 C 0.3408(2) 0.83671(17) 0.49090(17) 0.0518(8) Uani 1 1 d . . . . .
H46A H 0.352256 0.840625 0.452077 0.078 Uiso 1 1 calc GR . . . .
H46B H 0.390060 0.871093 0.524674 0.078 Uiso 1 1 calc GR . . . .
H46C H 0.281009 0.850326 0.492795 0.078 Uiso 1 1 calc GR . . . .
C47 C 0.3512(3) 0.7391(2) 0.57891(14) 0.0525(9) Uani 1 1 d . . . . .
H47A H 0.299412 0.758216 0.591435 0.079 Uiso 1 1 calc GR . . . .
H47B H 0.409618 0.772024 0.604395 0.079 Uiso 1 1 calc GR . . . .
H47C H 0.350732 0.687855 0.583721 0.079 Uiso 1 1 calc GR . . . .
C48 C 0.2809(2) 0.53231(16) 0.47901(15) 0.0396(6) Uani 1 1 d . . . . .
H48A H 0.254991 0.484426 0.485397 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.328114 0.562027 0.516102 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.308954 0.522206 0.445035 0.059 Uiso 1 1 calc GR . . . .
C49 C 0.0978(2) 0.52423(18) 0.39160(19) 0.0549(9) Uani 1 1 d . . . . .
H49A H 0.128220 0.503539 0.360711 0.082 Uiso 1 1 calc GR . . . .
H49B H 0.054027 0.553973 0.375191 0.082 Uiso 1 1 calc GR . . . .
H49C H 0.064355 0.482808 0.402586 0.082 Uiso 1 1 calc GR . . . .
C50 C 0.1269(3) 0.6020(2) 0.5231(2) 0.0671(12) Uani 1 1 d . . . . .
H50A H 0.098891 0.553268 0.526979 0.101 Uiso 1 1 calc GR . . . .
H50B H 0.078622 0.631115 0.513065 0.101 Uiso 1 1 calc GR . . . .
H50C H 0.172036 0.630009 0.561734 0.101 Uiso 1 1 calc GR . . . .
C51 C 0.68662(17) 0.36482(14) -0.04060(11) 0.0286(5) Uani 1 1 d . . . . .
H51 H 0.713813 0.322519 -0.059863 0.034 Uiso 1 1 calc R . . . .
C52 C 0.4918(3) 0.4061(2) -0.06425(19) 0.0725(13) Uani 1 1 d . . . . .
H52A H 0.507636 0.437698 -0.022267 0.109 Uiso 1 1 calc GR . . . .
H52B H 0.425471 0.384475 -0.077897 0.109 Uiso 1 1 calc GR . . . .
H52C H 0.507079 0.436866 -0.090892 0.109 Uiso 1 1 calc GR . . . .
C53 C 0.5206(3) 0.2722(2) -0.0170(2) 0.0685(11) Uani 1 1 d . . . . .
H53A H 0.531159 0.305257 0.023969 0.103 Uiso 1 1 calc GR . . . .
H53B H 0.556294 0.231924 -0.014881 0.103 Uiso 1 1 calc GR . . . .
H53C H 0.454635 0.249993 -0.033954 0.103 Uiso 1 1 calc GR . . . .
C54 C 0.5257(2) 0.2654(2) -0.14642(17) 0.0561(9) Uani 1 1 d . . . . .
H54A H 0.459073 0.244793 -0.158947 0.084 Uiso 1 1 calc GR . . . .
H54B H 0.559883 0.223925 -0.147343 0.084 Uiso 1 1 calc GR . . . .
H54C H 0.540679 0.294121 -0.174435 0.084 Uiso 1 1 calc GR . . . .
C55 C 0.6775(4) 0.4341(2) -0.14942(18) 0.0873(17) Uani 1 1 d . . . . .
H55A H 0.610345 0.429800 -0.156930 0.131 Uiso 1 1 calc GR . . . .
H55B H 0.691003 0.388225 -0.173130 0.131 Uiso 1 1 calc GR . . . .
H55C H 0.702820 0.477796 -0.161712 0.131 Uiso 1 1 calc GR . . . .
C56 C 0.7107(4) 0.5382(2) -0.0231(2) 0.0925(19) Uani 1 1 d . . . . .
H56A H 0.744952 0.548944 0.019976 0.139 Uiso 1 1 calc GR . . . .
H56B H 0.644451 0.534417 -0.026605 0.139 Uiso 1 1 calc GR . . . .
H56C H 0.731965 0.578927 -0.039934 0.139 Uiso 1 1 calc GR . . . .
C57 C 0.8599(4) 0.4563(3) -0.0541(2) 0.106(2) Uani 1 1 d . . . . .
H57A H 0.890491 0.468087 -0.010404 0.159 Uiso 1 1 calc GR . . . .
H57B H 0.882572 0.497092 -0.070552 0.159 Uiso 1 1 calc GR . . . .
H57C H 0.873745 0.408882 -0.075083 0.159 Uiso 1 1 calc GR . . . .
C58 C 0.81363(15) 0.31635(13) 0.08252(11) 0.0254(5) Uani 1 1 d . . . . .
H58 H 0.784552 0.298135 0.112191 0.030 Uiso 1 1 calc R . . . .
C59 C 0.8990(2) 0.17352(19) 0.07629(19) 0.0556(9) Uani 1 1 d . . . . .
H59A H 0.905216 0.127691 0.048267 0.083 Uiso 1 1 calc GR . . . .
H59B H 0.867898 0.159635 0.105679 0.083 Uiso 1 1 calc GR . . . .
H59C H 0.960462 0.204164 0.098091 0.083 Uiso 1 1 calc GR . . . .
C60 C 0.8865(3) 0.2486(3) -0.02620(19) 0.0889(18) Uani 1 1 d . . . . .
H60A H 0.953474 0.263606 -0.007929 0.133 Uiso 1 1 calc GR . . . .
H60B H 0.862908 0.289519 -0.041382 0.133 Uiso 1 1 calc GR . . . .
H60C H 0.873150 0.203135 -0.060083 0.133 Uiso 1 1 calc GR . . . .
C61 C 0.7146(3) 0.1645(2) -0.0085(3) 0.096(2) Uani 1 1 d . . . . .
H61A H 0.675459 0.165167 0.019461 0.145 Uiso 1 1 calc GR . . . .
H61B H 0.724155 0.113059 -0.022971 0.145 Uiso 1 1 calc GR . . . .
H61C H 0.684141 0.181877 -0.043398 0.145 Uiso 1 1 calc GR . . . .
C62 C 0.9178(8) 0.4865(6) 0.1311(6) 0.056(2) Uani 0.556(7) 1 d . U P A 1
H62A H 0.980643 0.516862 0.145969 0.083 Uiso 0.556(7) 1 calc GR . P A 1
H62B H 0.880253 0.506611 0.157466 0.083 Uiso 0.556(7) 1 calc GR . P A 1
H62C H 0.890087 0.488599 0.089326 0.083 Uiso 0.556(7) 1 calc GR . P A 1
C62B C 0.9331(11) 0.4702(8) 0.1138(8) 0.065(3) Uani 0.444(7) 1 d . U P A 2
H62D H 0.982490 0.507082 0.145714 0.097 Uiso 0.444(7) 1 calc GR . P A 2
H62E H 0.874463 0.488114 0.110918 0.097 Uiso 0.444(7) 1 calc GR . P A 2
H62F H 0.947987 0.464044 0.074678 0.097 Uiso 0.444(7) 1 calc GR . P A 2
C63 C 0.9560(5) 0.3755(6) 0.2094(3) 0.073(2) Uani 0.556(7) 1 d . U P A 1
H63A H 0.960762 0.323186 0.208980 0.110 Uiso 0.556(7) 1 calc GR . P A 1
H63B H 0.909255 0.390420 0.230000 0.110 Uiso 0.556(7) 1 calc GR . P A 1
H63C H 1.016001 0.408635 0.231259 0.110 Uiso 0.556(7) 1 calc GR . P A 1
C63B C 0.8979(6) 0.4028(6) 0.2150(3) 0.057(2) Uani 0.444(7) 1 d . U P A 2
H63D H 0.884669 0.354701 0.225103 0.086 Uiso 0.444(7) 1 calc GR . P A 2
H63E H 0.844554 0.427741 0.214290 0.086 Uiso 0.444(7) 1 calc GR . P A 2
H63F H 0.952388 0.435262 0.245825 0.086 Uiso 0.444(7) 1 calc GR . P A 2
C64 C 1.0282(3) 0.3686(3) 0.0973(3) 0.0457(15) Uani 0.556(7) 1 d . U P A 1
H64A H 1.083651 0.405124 0.123228 0.069 Uiso 0.556(7) 1 calc GR . P A 1
H64B H 1.013932 0.376089 0.056194 0.069 Uiso 0.556(7) 1 calc GR . P A 1
H64C H 1.039277 0.317304 0.095264 0.069 Uiso 0.556(7) 1 calc GR . P A 1
C64B C 1.0270(5) 0.3469(6) 0.1446(5) 0.077(3) Uani 0.444(7) 1 d . U P A 2
H64D H 1.023012 0.310717 0.169078 0.116 Uiso 0.444(7) 1 calc GR . P A 2
H64E H 1.079664 0.388413 0.166336 0.116 Uiso 0.444(7) 1 calc GR . P A 2
H64F H 1.035633 0.321608 0.105331 0.116 Uiso 0.444(7) 1 calc GR . P A 2
C65 C 0.30005(15) 0.06507(12) 0.11097(11) 0.0249(5) Uani 1 1 d . . . . .
H65 H 0.304374 0.010506 0.100973 0.030 Uiso 1 1 calc R . . . .
C66 C 0.1522(2) 0.16066(17) 0.13175(16) 0.0432(7) Uani 1 1 d . . . . .
H66A H 0.203294 0.200965 0.158436 0.065 Uiso 1 1 calc GR . . . .
H66B H 0.097692 0.162501 0.147376 0.065 Uiso 1 1 calc GR . . . .
H66C H 0.137417 0.167534 0.090469 0.065 Uiso 1 1 calc GR . . . .
C67 C 0.19402(19) 0.05042(16) 0.20648(14) 0.0368(6) Uani 1 1 d . . . . .
H67A H 0.243895 0.088142 0.237291 0.055 Uiso 1 1 calc GR . . . .
H67B H 0.206735 -0.000176 0.206095 0.055 Uiso 1 1 calc GR . . . .
H67C H 0.135106 0.054548 0.216249 0.055 Uiso 1 1 calc GR . . . .
C68 C 0.0922(2) -0.0095(2) 0.07480(17) 0.0528(8) Uani 1 1 d . . . . .
H68A H 0.081372 -0.001184 0.034005 0.079 Uiso 1 1 calc GR . . . .
H68B H 0.035319 -0.008719 0.087869 0.079 Uiso 1 1 calc GR . . . .
H68C H 0.110260 -0.058535 0.073780 0.079 Uiso 1 1 calc GR . . . .
C69 C 0.3354(2) 0.20220(15) 0.05995(15) 0.0422(7) Uani 1 1 d . . . . .
H69A H 0.285635 0.221473 0.075107 0.063 Uiso 1 1 calc GR . . . .
H69B H 0.338226 0.217778 0.022961 0.063 Uiso 1 1 calc GR . . . .
H69C H 0.394558 0.222552 0.091174 0.063 Uiso 1 1 calc GR . . . .
C70 C 0.4123(2) 0.06241(17) 0.01780(13) 0.0395(6) Uani 1 1 d . . . . .
H70A H 0.469460 0.085228 0.050370 0.059 Uiso 1 1 calc GR . . . .
H70B H 0.416960 0.076927 -0.019308 0.059 Uiso 1 1 calc GR . . . .
H70C H 0.402845 0.007353 0.009750 0.059 Uiso 1 1 calc GR . . . .
C71 C 0.2082(2) 0.0595(2) -0.02469(14) 0.0482(7) Uani 1 1 d . . . . .
H71A H 0.155020 0.078835 -0.014503 0.072 Uiso 1 1 calc GR . . . .
H71B H 0.194871 0.004256 -0.035059 0.072 Uiso 1 1 calc GR . . . .
H71C H 0.219978 0.076078 -0.059609 0.072 Uiso 1 1 calc GR . . . .
C72 C 0.52024(15) 0.07232(13) 0.18607(11) 0.0257(5) Uani 1 1 d . . . . .
H72 H 0.506705 0.036415 0.144819 0.031 Uiso 1 1 calc R . . . .
C73 C 0.4139(2) -0.05985(19) 0.2132(2) 0.0582(10) Uani 1 1 d . . . . .
H73A H 0.365247 -0.032194 0.221021 0.087 Uiso 1 1 calc GR . . . .
H73B H 0.418167 -0.097711 0.236446 0.087 Uiso 1 1 calc GR . . . .
H73C H 0.399080 -0.084959 0.169545 0.087 Uiso 1 1 calc GR . . . .
C74 C 0.6198(2) -0.04922(18) 0.23132(16) 0.0468(7) Uani 1 1 d . . . . .
H74A H 0.680699 -0.015808 0.248183 0.070 Uiso 1 1 calc GR . . . .
H74B H 0.612175 -0.074645 0.188455 0.070 Uiso 1 1 calc GR . . . .
H74C H 0.615134 -0.086992 0.254362 0.070 Uiso 1 1 calc GR . . . .
C75 C 0.5475(2) 0.05839(19) 0.31891(15) 0.0476(8) Uani 1 1 d . . . . .
H75A H 0.611267 0.086817 0.335123 0.071 Uiso 1 1 calc GR . . . .
H75B H 0.537410 0.021716 0.342190 0.071 Uiso 1 1 calc GR . . . .
H75C H 0.504445 0.093248 0.322381 0.071 Uiso 1 1 calc GR . . . .
C76 C 0.6054(2) 0.21750(16) 0.15732(14) 0.0402(6) Uani 1 1 d . . . . .
H76A H 0.663598 0.252386 0.164213 0.060 Uiso 1 1 calc GR . . . .
H76B H 0.564078 0.244018 0.177090 0.060 Uiso 1 1 calc GR . . . .
H76C H 0.575755 0.198468 0.113426 0.060 Uiso 1 1 calc GR . . . .
C77 C 0.70664(18) 0.17715(18) 0.26965(13) 0.0404(7) Uani 1 1 d . . . . .
H77A H 0.727727 0.136537 0.286496 0.061 Uiso 1 1 calc GR . . . .
H77B H 0.672209 0.204200 0.295191 0.061 Uiso 1 1 calc GR . . . .
H77C H 0.760295 0.212237 0.268786 0.061 Uiso 1 1 calc GR . . . .
C78 C 0.6981(2) 0.0820(2) 0.14508(15) 0.0477(8) Uani 1 1 d . . . . .
H78A H 0.714132 0.040160 0.162060 0.072 Uiso 1 1 calc GR . . . .
H78B H 0.754848 0.115558 0.146891 0.072 Uiso 1 1 calc GR . . . .
H78C H 0.661000 0.062017 0.102573 0.072 Uiso 1 1 calc GR . . . .
C79 C 0.71759(15) 0.84756(13) 0.50358(11) 0.0248(5) Uani 1 1 d . . . . .
H79 H 0.661311 0.808524 0.496770 0.030 Uiso 1 1 calc R . . . .
C80 C 0.8007(2) 1.00796(16) 0.59018(15) 0.0432(7) Uani 1 1 d . . . . .
H80A H 0.854053 0.993627 0.614769 0.065 Uiso 1 1 calc GR . . . .
H80B H 0.784141 1.051363 0.615075 0.065 Uiso 1 1 calc GR . . . .
H80C H 0.816526 1.021383 0.555124 0.065 Uiso 1 1 calc GR . . . .
C81 C 0.6815(2) 0.89116(19) 0.62841(15) 0.0460(7) Uani 1 1 d . . . . .
H81A H 0.623960 0.853529 0.615140 0.069 Uiso 1 1 calc GR . . . .
H81B H 0.677334 0.933416 0.660788 0.069 Uiso 1 1 calc GR . . . .
H81C H 0.733589 0.868060 0.643891 0.069 Uiso 1 1 calc GR . . . .
C82 C 0.5927(2) 0.96334(19) 0.53559(16) 0.0464(7) Uani 1 1 d . . . . .
H82A H 0.539225 0.921558 0.519824 0.070 Uiso 1 1 calc GR . . . .
H82B H 0.599290 0.987402 0.503164 0.070 Uiso 1 1 calc GR . . . .
H82C H 0.583443 1.000436 0.569696 0.070 Uiso 1 1 calc GR . . . .
C83 C 0.57391(18) 0.83551(19) 0.38409(14) 0.0415(7) Uani 1 1 d . . . . .
H83A H 0.553317 0.782277 0.381638 0.062 Uiso 1 1 calc GR . . . .
H83B H 0.564136 0.842242 0.342851 0.062 Uiso 1 1 calc GR . . . .
H83C H 0.538331 0.866377 0.406073 0.062 Uiso 1 1 calc GR . . . .
C84 C 0.73664(19) 0.96708(15) 0.42856(14) 0.0364(6) Uani 1 1 d . . . . .
H84A H 0.702530 0.997908 0.451883 0.055 Uiso 1 1 calc GR . . . .
H84B H 0.723198 0.973066 0.387008 0.055 Uiso 1 1 calc GR . . . .
H84C H 0.803186 0.983394 0.448276 0.055 Uiso 1 1 calc GR . . . .
C85 C 0.76532(18) 0.81364(15) 0.37659(12) 0.0332(5) Uani 1 1 d . . . . .
H85A H 0.831889 0.832977 0.394280 0.050 Uiso 1 1 calc GR . . . .
H85B H 0.746553 0.821070 0.335611 0.050 Uiso 1 1 calc GR . . . .
H85C H 0.751579 0.759709 0.374115 0.050 Uiso 1 1 calc GR . . . .
C86 C 0.91562(16) 0.83647(13) 0.60943(12) 0.0276(5) Uani 1 1 d . . . . .
H86 H 0.892285 0.878669 0.632494 0.033 Uiso 1 1 calc R . . . .
C87 C 0.8333(2) 0.74340(19) 0.68405(17) 0.0486(8) Uani 1 1 d . . . . .
H87A H 0.809569 0.787029 0.702404 0.073 Uiso 1 1 calc GR . . . .
H87B H 0.847899 0.713330 0.713313 0.073 Uiso 1 1 calc GR . . . .
H87C H 0.786421 0.712371 0.647306 0.073 Uiso 1 1 calc GR . . . .
C88 C 1.0272(2) 0.8327(2) 0.73630(14) 0.0490(8) Uani 1 1 d . . . . .
H88A H 1.086242 0.848430 0.728013 0.074 Uiso 1 1 calc GR . . . .
H88B H 1.036203 0.801584 0.765159 0.074 Uiso 1 1 calc GR . . . .
H88C H 1.004628 0.877494 0.753833 0.074 Uiso 1 1 calc GR . . . .
C89 C 0.9843(3) 0.69129(19) 0.63250(16) 0.0531(9) Uani 1 1 d . . . . .
H89A H 0.937970 0.659526 0.595749 0.080 Uiso 1 1 calc GR . . . .
H89B H 0.996191 0.662842 0.663196 0.080 Uiso 1 1 calc GR . . . .
H89C H 1.041817 0.706473 0.622283 0.080 Uiso 1 1 calc GR . . . .
C90 C 0.9776(2) 0.90857(19) 0.51738(16) 0.0458(7) Uani 1 1 d . . . . .
H90A H 0.933428 0.942508 0.520523 0.069 Uiso 1 1 calc GR . . . .
H90B H 0.947415 0.861928 0.485515 0.069 Uiso 1 1 calc GR . . . .
H90C H 1.030697 0.933201 0.507006 0.069 Uiso 1 1 calc GR . . . .
C91 C 1.0743(2) 0.97484(19) 0.65301(18) 0.0601(10) Uani 1 1 d . . . . .
H91A H 1.101812 0.962620 0.691117 0.090 Uiso 1 1 calc GR . . . .
H91B H 1.027839 1.005740 0.659151 0.090 Uiso 1 1 calc GR . . . .
H91C H 1.122822 1.002894 0.640683 0.090 Uiso 1 1 calc GR . . . .
C92 C 1.10723(19) 0.82693(19) 0.58121(15) 0.0445(7) Uani 1 1 d . . . . .
H92A H 1.078210 0.780224 0.549146 0.067 Uiso 1 1 calc GR . . . .
H92B H 1.133989 0.814633 0.619411 0.067 Uiso 1 1 calc GR . . . .
H92C H 1.156183 0.855060 0.569333 0.067 Uiso 1 1 calc GR . . . .
C93 C 0.8253(3) 0.8732(3) 0.17361(19) 0.0682(12) Uani 1 1 d . . . . .
H93 H 0.810382 0.912402 0.201414 0.082 Uiso 1 1 calc R . . . .
C94 C 0.7641(3) 0.8066(3) 0.1468(2) 0.0776(14) Uani 1 1 d . . . . .
H94 H 0.706333 0.799412 0.156151 0.093 Uiso 1 1 calc R . . . .
C95 C 0.7848(4) 0.7506(3) 0.1070(3) 0.0939(16) Uani 1 1 d . . . . .
H95 H 0.741522 0.704531 0.088246 0.113 Uiso 1 1 calc R . . . .
C96 C 0.8690(4) 0.7603(3) 0.0937(2) 0.0917(16) Uani 1 1 d . . . . .
H96 H 0.884139 0.720910 0.066252 0.110 Uiso 1 1 calc R . . . .
C97 C 0.9301(3) 0.8269(3) 0.1203(2) 0.0720(12) Uani 1 1 d . . . . .
H97 H 0.987878 0.834095 0.110975 0.086 Uiso 1 1 calc R . . . .
C98 C 0.9089(3) 0.8832(3) 0.16007(19) 0.0638(10) Uani 1 1 d . . . . .
H98 H 0.951909 0.929478 0.178531 0.077 Uiso 1 1 calc R . . . .


_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 C37 1.858(2) . ?
Si1 C38 1.878(3) . ?
Si1 C39 1.866(3) . ?
Si1 C40 1.871(3) . ?
Si2 C37 1.874(2) . ?
Si2 C41 1.840(3) . ?
Si2 C42 1.875(4) . ?
Si2 C43 1.881(3) . ?
Si3 C44 1.848(3) . ?
Si3 C45 1.871(3) . ?
Si3 C46 1.876(3) . ?
Si3 C47 1.876(3) . ?
Si4 C44 1.875(2) . ?
Si4 C48 1.864(3) . ?
Si4 C49 1.871(4) . ?
Si4 C50 1.878(3) . ?
Si5 C51 1.870(3) . ?
Si5 C52 1.858(3) . ?
Si5 C53 1.882(4) . ?
Si5 C54 1.867(3) . ?
Si6 C51 1.862(3) . ?
Si6 C55 1.872(4) . ?
Si6 C56 1.875(4) . ?
Si6 C57 1.877(5) . ?
Si7 C58 1.857(3) . ?
Si7 C59 1.862(3) . ?
Si7 C60 1.859(4) . ?
Si7 C61 1.876(4) . ?
Si8 C58 1.882(2) . ?
Si8 C62 1.925(11) . ?
Si8 C62B 1.749(18) . ?
Si8 C63 1.808(6) . ?
Si8 C63B 2.028(8) . ?
Si8 C64 1.978(6) . ?
Si8 C64B 1.787(8) . ?
Si9 C65 1.868(2) . ?
Si9 C66 1.871(3) . ?
Si9 C67 1.869(3) . ?
Si9 C68 1.876(3) . ?
Si10 C65 1.873(3) . ?
Si10 C69 1.880(3) . ?
Si10 C70 1.874(3) . ?
Si10 C71 1.860(3) . ?
Si11 C72 1.866(3) . ?
Si11 C73 1.872(3) . ?
Si11 C74 1.871(3) . ?
Si11 C75 1.870(3) . ?
Si12 C72 1.875(2) . ?
Si12 C76 1.884(3) . ?
Si12 C77 1.870(3) . ?
Si12 C78 1.873(3) . ?
Si13 C79 1.865(2) . ?
Si13 C80 1.882(3) . ?
Si13 C81 1.867(3) . ?
Si13 C82 1.871(3) . ?
Si14 C79 1.889(2) . ?
Si14 C83 1.879(3) . ?
Si14 C84 1.874(3) . ?
Si14 C85 1.870(3) . ?
Si15 C86 1.863(3) . ?
Si15 C87 1.867(3) . ?
Si15 C88 1.876(3) . ?
Si15 C89 1.859(3) . ?
Si16 C86 1.873(3) . ?
Si16 C90 1.874(3) . ?
Si16 C91 1.868(3) . ?
Si16 C92 1.868(3) . ?
Al1 C30 1.944(2) . ?
Al1 C37 1.953(2) . ?
Al1 C44 1.947(3) . ?
Al2 C32 1.951(3) . ?
Al2 C51 1.944(3) . ?
Al2 C58 1.948(2) . ?
Al3 C34 1.950(2) . ?
Al3 C65 1.959(2) . ?
Al3 C72 1.953(2) . ?
Al4 C36 1.947(3) . ?
Al4 C79 1.959(2) . ?
Al4 C86 1.963(3) . ?
C1 C2 1.403(3) . ?
C1 C14 1.399(3) . ?
C1 C29 1.484(3) . ?
C2 C3 1.523(3) . ?
C2 C11 1.399(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.514(3) . ?
C3 C24 1.620(3) . ?
C4 C5 1.386(3) . ?
C4 C9 1.403(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(3) . ?
C8 C9 1.393(3) . ?
C8 C31 1.488(3) . ?
C9 C10 1.520(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.509(3) . ?
C10 C17 1.605(3) . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(3) . ?
C15 C28 1.399(3) . ?
C15 C33 1.479(3) . ?
C16 C17 1.513(3) . ?
C16 C25 1.397(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.508(3) . ?
C18 C19 1.389(3) . ?
C18 C23 1.403(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.406(3) . ?
C22 C23 1.404(3) . ?
C22 C35 1.483(3) . ?
C23 C24 1.529(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.514(3) . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.335(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.331(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.340(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.348(3) . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93 0.9500 . ?
C93 C94 1.365(7) . ?
C93 C98 1.376(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.353(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.380(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.363(7) . ?
C97 H97 0.9500 . ?
C97 C98 1.360(6) . ?
C98 H98 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 Si1 C38 113.49(13) . . ?
C37 Si1 C39 110.00(13) . . ?
C37 Si1 C40 110.89(14) . . ?
C39 Si1 C38 106.53(15) . . ?
C39 Si1 C40 109.25(17) . . ?
C40 Si1 C38 106.49(16) . . ?
C37 Si2 C42 111.09(14) . . ?
C37 Si2 C43 109.32(13) . . ?
C41 Si2 C37 113.48(15) . . ?
C41 Si2 C42 109.0(2) . . ?
C41 Si2 C43 106.78(16) . . ?
C42 Si2 C43 106.86(18) . . ?
C44 Si3 C45 112.63(12) . . ?
C44 Si3 C46 107.94(13) . . ?
C44 Si3 C47 111.22(15) . . ?
C45 Si3 C46 108.46(16) . . ?
C45 Si3 C47 109.08(14) . . ?
C46 Si3 C47 107.33(17) . . ?
C44 Si4 C50 109.36(14) . . ?
C48 Si4 C44 113.45(12) . . ?
C48 Si4 C49 106.79(15) . . ?
C48 Si4 C50 110.80(15) . . ?
C49 Si4 C44 110.29(13) . . ?
C49 Si4 C50 105.9(2) . . ?
C51 Si5 C53 110.71(16) . . ?
C52 Si5 C51 112.51(17) . . ?
C52 Si5 C53 105.4(2) . . ?
C52 Si5 C54 110.11(17) . . ?
C54 Si5 C51 110.50(14) . . ?
C54 Si5 C53 107.38(19) . . ?
C51 Si6 C55 111.34(17) . . ?
C51 Si6 C56 112.55(16) . . ?
C51 Si6 C57 109.7(2) . . ?
C55 Si6 C56 108.1(2) . . ?
C55 Si6 C57 107.8(2) . . ?
C56 Si6 C57 107.0(3) . . ?
C58 Si7 C59 111.95(15) . . ?
C58 Si7 C60 112.14(19) . . ?
C58 Si7 C61 110.61(16) . . ?
C59 Si7 C61 105.87(18) . . ?
C60 Si7 C59 108.08(17) . . ?
C60 Si7 C61 107.9(3) . . ?
C58 Si8 C62 112.2(4) . . ?
C58 Si8 C63B 101.6(3) . . ?
C58 Si8 C64 111.1(2) . . ?
C62 Si8 C64 100.4(3) . . ?
C62B Si8 C58 111.8(6) . . ?
C62B Si8 C63B 106.6(5) . . ?
C62B Si8 C64B 114.7(6) . . ?
C63 Si8 C58 114.1(2) . . ?
C63 Si8 C62 110.7(5) . . ?
C63 Si8 C64 107.5(3) . . ?
C64B Si8 C58 117.4(3) . . ?
C64B Si8 C63B 102.6(5) . . ?
C65 Si9 C66 111.43(12) . . ?
C65 Si9 C67 111.05(12) . . ?
C65 Si9 C68 112.04(13) . . ?
C66 Si9 C68 109.38(15) . . ?
C67 Si9 C66 107.09(14) . . ?
C67 Si9 C68 105.57(15) . . ?
C65 Si10 C69 110.24(12) . . ?
C65 Si10 C70 109.45(12) . . ?
C70 Si10 C69 107.94(14) . . ?
C71 Si10 C65 113.68(13) . . ?
C71 Si10 C69 108.08(15) . . ?
C71 Si10 C70 107.26(15) . . ?
C72 Si11 C73 108.02(14) . . ?
C72 Si11 C74 112.70(13) . . ?
C72 Si11 C75 112.81(13) . . ?
C74 Si11 C73 107.66(16) . . ?
C75 Si11 C73 107.31(18) . . ?
C75 Si11 C74 108.08(15) . . ?
C72 Si12 C76 111.68(12) . . ?
C77 Si12 C72 113.89(13) . . ?
C77 Si12 C76 107.02(14) . . ?
C77 Si12 C78 107.23(14) . . ?
C78 Si12 C72 109.54(13) . . ?
C78 Si12 C76 107.17(15) . . ?
C79 Si13 C80 112.08(12) . . ?
C79 Si13 C81 109.47(13) . . ?
C79 Si13 C82 113.34(14) . . ?
C81 Si13 C80 109.39(16) . . ?
C81 Si13 C82 104.31(14) . . ?
C82 Si13 C80 107.91(15) . . ?
C83 Si14 C79 108.42(12) . . ?
C84 Si14 C79 113.39(12) . . ?
C84 Si14 C83 107.89(14) . . ?
C85 Si14 C79 114.88(11) . . ?
C85 Si14 C83 107.30(13) . . ?
C85 Si14 C84 104.60(13) . . ?
C86 Si15 C87 110.48(13) . . ?
C86 Si15 C88 110.52(14) . . ?
C87 Si15 C88 106.59(16) . . ?
C89 Si15 C86 113.85(13) . . ?
C89 Si15 C87 106.89(17) . . ?
C89 Si15 C88 108.19(16) . . ?
C86 Si16 C90 108.28(13) . . ?
C91 Si16 C86 110.75(14) . . ?
C91 Si16 C90 109.40(18) . . ?
C92 Si16 C86 114.27(13) . . ?
C92 Si16 C90 104.75(15) . . ?
C92 Si16 C91 109.15(16) . . ?
C30 Al1 C37 119.74(11) . . ?
C30 Al1 C44 120.15(10) . . ?
C44 Al1 C37 120.09(10) . . ?
C51 Al2 C32 116.84(11) . . ?
C51 Al2 C58 124.07(11) . . ?
C58 Al2 C32 119.05(11) . . ?
C34 Al3 C65 120.46(10) . . ?
C34 Al3 C72 121.43(10) . . ?
C72 Al3 C65 118.11(10) . . ?
C36 Al4 C79 118.37(11) . . ?
C36 Al4 C86 116.81(10) . . ?
C79 Al4 C86 124.77(10) . . ?
C2 C1 C29 122.4(2) . . ?
C14 C1 C2 119.1(2) . . ?
C14 C1 C29 118.5(2) . . ?
C1 C2 C3 124.30(19) . . ?
C11 C2 C1 119.3(2) . . ?
C11 C2 C3 116.33(19) . . ?
C2 C3 H3 108.2 . . ?
C2 C3 C24 112.75(17) . . ?
C4 C3 C2 108.67(18) . . ?
C4 C3 H3 108.2 . . ?
C4 C3 C24 110.57(17) . . ?
C24 C3 H3 108.2 . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 C9 120.7(2) . . ?
C9 C4 C3 117.35(19) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C31 118.7(2) . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 C31 122.5(2) . . ?
C4 C9 C10 116.0(2) . . ?
C8 C9 C4 119.9(2) . . ?
C8 C9 C10 124.1(2) . . ?
C9 C10 H10 108.3 . . ?
C9 C10 C17 112.76(18) . . ?
C11 C10 C9 108.72(18) . . ?
C11 C10 H10 108.3 . . ?
C11 C10 C17 110.33(18) . . ?
C17 C10 H10 108.3 . . ?
C2 C11 C10 117.2(2) . . ?
C12 C11 C2 120.9(2) . . ?
C12 C11 C10 121.9(2) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C1 C14 H14 119.4 . . ?
C13 C14 C1 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C33 121.3(2) . . ?
C28 C15 C16 118.5(2) . . ?
C28 C15 C33 120.2(2) . . ?
C15 C16 C17 123.42(19) . . ?
C25 C16 C15 119.9(2) . . ?
C25 C16 C17 116.54(19) . . ?
C10 C17 H17 108.0 . . ?
C16 C17 C10 112.69(17) . . ?
C16 C17 H17 108.0 . . ?
C18 C17 C10 111.33(17) . . ?
C18 C17 C16 108.70(18) . . ?
C18 C17 H17 108.0 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 C23 121.1(2) . . ?
C23 C18 C17 117.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 121.9(2) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C35 119.6(2) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C35 122.1(2) . . ?
C18 C23 C22 119.2(2) . . ?
C18 C23 C24 115.42(19) . . ?
C22 C23 C24 125.3(2) . . ?
C3 C24 H24 108.4 . . ?
C23 C24 C3 113.41(18) . . ?
C23 C24 H24 108.4 . . ?
C25 C24 C3 109.50(17) . . ?
C25 C24 C23 108.61(17) . . ?
C25 C24 H24 108.4 . . ?
C16 C25 C24 117.1(2) . . ?
C26 C25 C16 120.6(2) . . ?
C26 C25 C24 122.17(19) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H27 120.3 . . ?
C15 C28 H28 119.3 . . ?
C27 C28 C15 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C1 C29 H29 117.9 . . ?
C30 C29 C1 124.3(2) . . ?
C30 C29 H29 117.9 . . ?
Al1 C30 H30 116.7 . . ?
C29 C30 Al1 126.5(2) . . ?
C29 C30 H30 116.7 . . ?
C8 C31 H31 117.5 . . ?
C32 C31 C8 125.0(2) . . ?
C32 C31 H31 117.5 . . ?
Al2 C32 H32 115.2 . . ?
C31 C32 Al2 129.56(19) . . ?
C31 C32 H32 115.2 . . ?
C15 C33 H33 117.1 . . ?
C34 C33 C15 125.8(2) . . ?
C34 C33 H33 117.1 . . ?
Al3 C34 H34 118.3 . . ?
C33 C34 Al3 123.42(18) . . ?
C33 C34 H34 118.3 . . ?
C22 C35 H35 117.0 . . ?
C36 C35 C22 126.0(2) . . ?
C36 C35 H35 117.0 . . ?
Al4 C36 H36 116.4 . . ?
C35 C36 Al4 127.18(19) . . ?
C35 C36 H36 116.4 . . ?
Si1 C37 Si2 119.68(13) . . ?
Si1 C37 Al1 111.87(11) . . ?
Si1 C37 H37 104.5 . . ?
Si2 C37 Al1 110.18(12) . . ?
Si2 C37 H37 104.5 . . ?
Al1 C37 H37 104.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 Si4 118.69(13) . . ?
Si3 C44 Al1 115.09(12) . . ?
Si3 C44 H44 102.4 . . ?
Si4 C44 Al1 112.68(13) . . ?
Si4 C44 H44 102.4 . . ?
Al1 C44 H44 102.4 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si4 C50 H50A 109.5 . . ?
Si4 C50 H50B 109.5 . . ?
Si4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si5 C51 Al2 108.40(13) . . ?
Si5 C51 H51 104.7 . . ?
Si6 C51 Si5 116.67(13) . . ?
Si6 C51 Al2 116.23(14) . . ?
Si6 C51 H51 104.7 . . ?
Al2 C51 H51 104.7 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si7 C58 Si8 116.15(12) . . ?
Si7 C58 Al2 117.78(13) . . ?
Si7 C58 H58 104.1 . . ?
Si8 C58 Al2 108.91(12) . . ?
Si8 C58 H58 104.1 . . ?
Al2 C58 H58 104.1 . . ?
Si7 C59 H59A 109.5 . . ?
Si7 C59 H59B 109.5 . . ?
Si7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si7 C60 H60A 109.5 . . ?
Si7 C60 H60B 109.5 . . ?
Si7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si7 C61 H61A 109.5 . . ?
Si7 C61 H61B 109.5 . . ?
Si7 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si8 C62 H62A 109.5 . . ?
Si8 C62 H62B 109.5 . . ?
Si8 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si8 C62B H62D 109.5 . . ?
Si8 C62B H62E 109.5 . . ?
Si8 C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
Si8 C63 H63A 109.5 . . ?
Si8 C63 H63B 109.5 . . ?
Si8 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si8 C63B H63D 109.5 . . ?
Si8 C63B H63E 109.5 . . ?
Si8 C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
Si8 C64 H64A 109.5 . . ?
Si8 C64 H64B 109.5 . . ?
Si8 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si8 C64B H64D 109.5 . . ?
Si8 C64B H64E 109.5 . . ?
Si8 C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
Si9 C65 Si10 116.91(12) . . ?
Si9 C65 Al3 113.34(13) . . ?
Si9 C65 H65 104.8 . . ?
Si10 C65 Al3 110.88(12) . . ?
Si10 C65 H65 104.8 . . ?
Al3 C65 H65 104.8 . . ?
Si9 C66 H66A 109.5 . . ?
Si9 C66 H66B 109.5 . . ?
Si9 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si9 C67 H67A 109.5 . . ?
Si9 C67 H67B 109.5 . . ?
Si9 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si9 C68 H68A 109.5 . . ?
Si9 C68 H68B 109.5 . . ?
Si9 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si10 C69 H69A 109.5 . . ?
Si10 C69 H69B 109.5 . . ?
Si10 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si10 C70 H70A 109.5 . . ?
Si10 C70 H70B 109.5 . . ?
Si10 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si10 C71 H71A 109.5 . . ?
Si10 C71 H71B 109.5 . . ?
Si10 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si11 C72 Si12 117.77(13) . . ?
Si11 C72 Al3 110.62(12) . . ?
Si11 C72 H72 102.3 . . ?
Si12 C72 Al3 118.41(12) . . ?
Si12 C72 H72 102.3 . . ?
Al3 C72 H72 102.3 . . ?
Si11 C73 H73A 109.5 . . ?
Si11 C73 H73B 109.5 . . ?
Si11 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si11 C74 H74A 109.5 . . ?
Si11 C74 H74B 109.5 . . ?
Si11 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si11 C75 H75A 109.5 . . ?
Si11 C75 H75B 109.5 . . ?
Si11 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si12 C76 H76A 109.5 . . ?
Si12 C76 H76B 109.5 . . ?
Si12 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si12 C77 H77A 109.5 . . ?
Si12 C77 H77B 109.5 . . ?
Si12 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si12 C78 H78A 109.5 . . ?
Si12 C78 H78B 109.5 . . ?
Si12 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si13 C79 Si14 113.95(12) . . ?
Si13 C79 Al4 115.04(12) . . ?
Si13 C79 H79 101.4 . . ?
Si14 C79 Al4 119.59(12) . . ?
Si14 C79 H79 101.4 . . ?
Al4 C79 H79 101.4 . . ?
Si13 C80 H80A 109.5 . . ?
Si13 C80 H80B 109.5 . . ?
Si13 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si13 C81 H81A 109.5 . . ?
Si13 C81 H81B 109.5 . . ?
Si13 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si13 C82 H82A 109.5 . . ?
Si13 C82 H82B 109.5 . . ?
Si13 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si14 C83 H83A 109.5 . . ?
Si14 C83 H83B 109.5 . . ?
Si14 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si14 C84 H84A 109.5 . . ?
Si14 C84 H84B 109.5 . . ?
Si14 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si14 C85 H85A 109.5 . . ?
Si14 C85 H85B 109.5 . . ?
Si14 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si15 C86 Si16 116.27(12) . . ?
Si15 C86 Al4 119.22(12) . . ?
Si15 C86 H86 103.6 . . ?
Si16 C86 Al4 108.44(13) . . ?
Si16 C86 H86 103.6 . . ?
Al4 C86 H86 103.6 . . ?
Si15 C87 H87A 109.5 . . ?
Si15 C87 H87B 109.5 . . ?
Si15 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si15 C88 H88A 109.5 . . ?
Si15 C88 H88B 109.5 . . ?
Si15 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si15 C89 H89A 109.5 . . ?
Si15 C89 H89B 109.5 . . ?
Si15 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si16 C90 H90A 109.5 . . ?
Si16 C90 H90B 109.5 . . ?
Si16 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si16 C91 H91A 109.5 . . ?
Si16 C91 H91B 109.5 . . ?
Si16 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si16 C92 H92A 109.5 . . ?
Si16 C92 H92B 109.5 . . ?
Si16 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 H93 120.2 . . ?
C94 C93 C98 119.5(4) . . ?
C98 C93 H93 120.2 . . ?
C93 C94 H94 119.7 . . ?
C95 C94 C93 120.5(4) . . ?
C95 C94 H94 119.7 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(5) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.2 . . ?
C97 C96 C95 119.6(5) . . ?
C97 C96 H96 120.2 . . ?
C96 C97 H97 119.8 . . ?
C98 C97 C96 120.3(4) . . ?
C98 C97 H97 119.8 . . ?
C93 C98 H98 120.0 . . ?
C97 C98 C93 120.1(4) . . ?
C97 C98 H98 120.0 . . ?

_olex2_exptl_crystal_mounting_method 
;
One SiMe- group
is disordered with ratio 56:44, SIMU restraints were applied
for disordered atoms.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.579
_oxdiff_exptl_absorpt_empirical_full_min 0.729
####################################################################### 
# 
# 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_anti-9xPy4
_database_code_depnum_ccdc_archive 'CCDC 2163889'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# was aders27_cu_auto

_audit_creation_date             2021-06-18
_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
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H196 Al4 N4 Si16, 1[C6H6], 1.5[C6H6]'
_chemical_formula_sum            'C127 H211 Al4 N4 Si16'
_chemical_formula_weight         2351.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C130 H204 Al4 N4 Si16'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0311 0.0180 '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           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                   30.0412(3)
_cell_length_b                   20.17214(13)
_cell_length_c                   25.6654(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.0983(12)
_cell_angle_gamma                90
_cell_volume                     14783.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    59340
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.0790
_cell_measurement_theta_min      2.6470
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_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    1.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5108
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0391
-1 0 0 0.0391
1 0 1 0.0725
0 1 0 0.1181
0 -1 0 0.1061
-14 0 14 0.0858
5 2 -16 0.0720

_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.078
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9996 0.0006 0.0009 -0.0140 0.0521 -0.0003
-0.9996 -0.0006 -0.0009 0.0140 -0.0521 0.0003
0.9967 0.0012 1.0028 -0.0176 0.0718 0.0597
-0.0007 0.9999 -0.0004 -0.0737 -0.0198 0.0021
0.0007 -0.9999 0.0004 0.0737 0.0198 -0.0021
-14.0357 0.0002 14.0132 0.1455 -0.4536 0.8440
5.0435 1.9931 -16.0259 -0.1597 -0.0943 -0.9570

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            294394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.594
_diffrn_reflns_theta_min         2.682
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  33.00   1.00    2.00    --  -38.50  37.00 -30.00   78
  2  ω    -49.00  33.00   1.00    2.00    --  -38.50  37.00-120.00   82
  3  ω   -124.00  42.00   1.00    2.00    --  -38.50   0.00-180.00  166
  4  ω     14.00  41.00   1.00    2.00    --   42.70  82.00-117.03   27
  5  ω     13.00  40.00   1.00    2.00    --   42.70  76.00 -19.73   27
  6  ω     28.00  78.00   1.00    2.00    --   42.70-125.00  90.00   50
  7  ω     11.00  42.00   1.00    2.00    --   42.70  81.00 175.34   31
  8  ω     28.00  71.00   1.00    2.00    --   42.70-125.00-180.00   43
  9  ω     12.00  41.00   1.00    2.00    --   42.70  82.00   9.20   29
 10  ω     24.00  81.00   1.00    2.00    --   42.70 -99.00 -90.00   57
 11  ω     19.00  89.00   1.00    2.00    --   42.70  57.00  30.00   70
 12  ω     21.00  83.00   1.00    2.00    --   42.70  57.00 -60.00   62
 13  ω     22.00 108.00   1.00    2.00    --   42.70  37.00  90.00   86
 14  ω     12.00  42.00   1.00    2.00    --   42.70  80.00  74.38   30
 15  ω     17.00  42.00   1.00    2.00    --   42.70  79.00 117.23   25
 16  ω     18.00  71.00   1.00    2.00    --   42.70  57.00-120.00   53
 17  ω     22.00 113.00   1.00    2.00    --   42.70  37.00-180.00   91
 18  ω     86.00 113.00   1.00   14.00    --  111.00  55.00  27.89   27
 19  ω    118.00 178.00   1.00   14.00    --  111.00  63.00  69.81   60
 20  ω     83.00 109.00   1.00   14.00    --  111.00  70.00 -59.84   26
 21  ω     84.00 110.00   1.00   14.00    --  111.00  63.00  69.81   26
 22  ω     83.00 109.00   1.00   14.00    --  111.00  68.00  25.11   26
 23  ω     84.00 174.00   1.00   14.00    --  111.00  63.00 131.92   90
 24  ω     86.00 112.00   1.00   14.00    --  111.00  57.00 149.11   26
 25  ω     83.00 109.00   1.00   14.00    --  111.00  68.00  92.05   26
 26  ω    121.00 178.00   1.00   14.00    --  111.00  68.00  92.05   57
 27  ω     86.00 112.00   1.00   14.00    --  111.00  56.00 -32.62   26
 28  ω     84.00 110.00   1.00   14.00    --  111.00  64.00-129.94   26
 29  ω     86.00 163.00   1.00   14.00    --  111.00  60.00 -12.44   77
 30  ω     88.00 126.00   1.00   14.00    --  111.00-143.00 120.24   38
 31  ω     84.00 156.00   1.00   14.00    --  111.00  63.00-137.65   72
 32  ω     85.00 111.00   1.00   14.00    --  111.00  62.00   5.90   26
 33  ω     84.00 110.00   1.00   14.00    --  111.00  63.00 106.90   26
 34  ω     83.00 178.00   1.00   14.00    --  111.00  69.00  32.77   95
 35  ω     84.00 110.00   1.00   14.00    --  111.00  65.00 -74.58   26
 36  ω     82.00 108.00   1.00   14.00    --  111.00  71.00 -91.22   26
 37  ω     37.00 105.00   1.00   14.00    --  111.00 -94.00   0.00   68
 38  ω     87.00 113.00   1.00   14.00    --  111.00  53.00-147.44   26
 39  ω     88.00 178.00   1.00   14.00    --  111.00  48.00-177.33   90
 40  ω     85.00 121.00   1.00   14.00    --  111.00  61.00 -99.79   36
 41  ω    147.00 174.00   1.00   14.00    --  111.00  63.00 -21.84   27
 42  ω     44.00 137.00   1.00   14.00    --  111.00 -61.00  90.00   93
 43  ω     85.00 111.00   1.00   14.00    --  111.00  61.00  60.00   26
 44  ω     84.00 136.00   1.00   14.00    --  111.00  63.00 -21.84   52
 45  ω     42.00 132.00   1.00   14.00    --  111.00 -45.00 -30.00   90
 46  ω     85.00 176.00   1.00   14.00    --  111.00  61.00   0.00   91
 47  ω     85.00 113.00   1.00   14.00    --  111.00  61.00 120.00   28
 48  ω     85.00 176.00   1.00   14.00    --  111.00  61.00 -60.00   91
 49  ω     85.00 113.00   1.00   14.00    --  111.00  61.00  90.00   28
 50  ω     85.00 112.00   1.00   14.00    --  111.00  61.00 150.00   27
 51  ω     85.00 158.00   1.00   14.00    --  111.00  61.00-120.00   73
 52  ω     85.00 172.00   1.00   14.00    --  111.00  61.00 -90.00   87
 53  ω     84.00 110.00   1.00   14.00    --  111.00  63.00-108.57   26
 54  ω     42.00 113.00   1.00   14.00    --  111.00-125.00 150.00   71
 55  ω     85.00 111.00   1.00   14.00    --  111.00  61.00-180.00   26
 56  ω     51.00 107.00   1.00   14.00    --  111.00 -94.00-180.00   56
 57  ω     85.00 112.00   1.00   14.00    --  111.00  61.00 -30.00   27
 58  ω     85.00 113.00   1.00   14.00    --  111.00  60.00  81.52   28
 59  ω     42.00 108.00   1.00   14.00    --  111.00-103.00-101.33   66
 60  ω     41.00 108.00   1.00   14.00    --  111.00-103.00 -47.08   67
 61  ω     83.00 109.00   1.00   14.00    --  111.00  69.00-176.31   26
 62  ω    153.00 178.00   1.00   14.00    --  111.00  70.00 -59.84   25
 63  ω     84.00 124.00   1.00   14.00    --  111.00  64.00-147.55   40
 64  ω     88.00 114.00   1.00   14.00    --  111.00  48.00 175.75   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139608000
_diffrn_orient_matrix_UB_12      -0.0737398000
_diffrn_orient_matrix_UB_13      -0.0035970000
_diffrn_orient_matrix_UB_21      0.0521237000
_diffrn_orient_matrix_UB_22      -0.0197243000
_diffrn_orient_matrix_UB_23      0.0198354000
_diffrn_orient_matrix_UB_31      -0.0003682000
_diffrn_orient_matrix_UB_32      0.0021011000
_diffrn_orient_matrix_UB_33      0.0598611000
_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                23393
_reflns_number_total             30812
_reflns_odcompleteness_completeness 99.87
_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         0.995
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         30812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.037
_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)+(0.0885P)²+8.6004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          
;
Crystal contains 2.5 benzene molecues per asymmetric unit, which 
could not been refined reasonably, therefore, a
 solvent mask was calculated and 408 electrons were 
found in a volume of 2956&Aring³ in 3 voids per unit cell. 
This is consistent with the presence of 
2.5 benzene molecules per formula unit
which account for 420 electrons 
per unit cell.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C24(H24), C36(H36), C43(H43), C57(H57), C64(H64),
 C78(H78), C85(H85), C99(H99), C106(H106)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20),
 C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
  C76(H76), C77(H77), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96),
 C97(H97), C98(H98)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,
 H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C100(H10A,H10B,
 H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C103(H10J,H10K,H10L),
 C104(H10M,H10N,H10O), C105(H10P,H10Q,H10R), C107(H10S,H10T,H10U), C108(H10V,
 H10W,H10X), C109(H10Y,H,HA), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F),
 C112(H11G,H11H,H11I)
;
_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 0.41630(2) 0.05234(4) 0.36314(3) 0.03678(16) Uani 1 1 d . . . . .
Si2 Si 0.35097(2) 0.07671(3) 0.43556(3) 0.03114(14) Uani 1 1 d . . . . .
Si3 Si 0.24597(2) -0.04370(3) 0.27353(3) 0.03374(15) Uani 1 1 d . . . . .
Si4 Si 0.18715(2) 0.08910(3) 0.26300(3) 0.03147(14) Uani 1 1 d . . . . .
Si5 Si 0.01756(3) 0.66222(5) 0.31542(4) 0.0494(2) Uani 1 1 d . . . . .
Si6 Si 0.05669(3) 0.80870(4) 0.31763(4) 0.0496(2) Uani 1 1 d . . . . .
Si7 Si 0.12979(3) 0.70929(4) 0.19473(3) 0.04264(18) Uani 1 1 d . . . . .
Si8 Si 0.22390(2) 0.67819(3) 0.28577(3) 0.03051(14) Uani 1 1 d . . . . .
Si9 Si 0.26286(3) 0.11109(5) 0.61187(4) 0.04794(19) Uani 1 1 d . . . . .
Si10 Si 0.20501(3) -0.00040(4) 0.53384(4) 0.04344(18) Uani 1 1 d . . . . .
Si11 Si 0.07751(4) 0.12611(5) 0.42870(4) 0.0517(2) Uani 1 1 d . . . . .
Si12 Si 0.03914(3) 0.12717(5) 0.52878(4) 0.0485(2) Uani 1 1 d . . . . .
Si13 Si 0.32978(3) 0.66514(4) 0.59706(3) 0.03888(16) Uani 1 1 d . . . . .
Si14 Si 0.43192(3) 0.68003(5) 0.67796(4) 0.0503(2) Uani 1 1 d . . . . .
Si15 Si 0.42952(3) 0.67786(4) 0.42628(3) 0.04049(17) Uani 1 1 d . . . . .
Si16 Si 0.38624(2) 0.79325(3) 0.47485(3) 0.03274(15) Uani 1 1 d . . . . .
Al1 Al 0.30385(2) 0.09834(3) 0.30672(3) 0.02664(14) Uani 1 1 d . . . . .
Al2 Al 0.12649(2) 0.68264(4) 0.31660(3) 0.03151(16) Uani 1 1 d . . . . .
Al3 Al 0.15232(3) 0.14153(4) 0.54822(3) 0.03408(16) Uani 1 1 d . . . . .
Al4 Al 0.41243(2) 0.65192(3) 0.54616(3) 0.02959(15) Uani 1 1 d . . . . .
N1 N 0.31770(8) 0.10114(10) 0.23421(9) 0.0318(4) Uani 1 1 d . . . . .
N2 N 0.15921(7) 0.71500(10) 0.39409(10) 0.0338(4) Uani 1 1 d . . . . .
N3 N 0.15181(8) 0.13937(11) 0.62670(9) 0.0338(4) Uani 1 1 d . . . . .
N4 N 0.48352(7) 0.64444(10) 0.57042(9) 0.0336(4) Uani 1 1 d . . . . .
C1 C 0.29573(9) 0.31239(11) 0.34498(10) 0.0289(5) Uani 1 1 d . . . . .
C2 C 0.27106(9) 0.35172(11) 0.37165(10) 0.0279(5) Uani 1 1 d . . . . .
C3 C 0.23786(9) 0.32477(10) 0.40113(10) 0.0278(5) Uani 1 1 d . . . . .
H3 H 0.230640 0.277627 0.389503 0.033 Uiso 1 1 calc R . . . .
C4 C 0.19255(9) 0.36343(11) 0.38240(10) 0.0290(5) Uani 1 1 d . . . . .
C5 C 0.14919(9) 0.33324(12) 0.36886(10) 0.0335(5) Uani 1 1 d . . . . .
H5 H 0.147050 0.286323 0.370209 0.040 Uiso 1 1 calc R . . . .
C6 C 0.10887(10) 0.37125(13) 0.35334(11) 0.0372(6) Uani 1 1 d . . . . .
H6 H 0.079071 0.350420 0.344146 0.045 Uiso 1 1 calc R . . . .
C7 C 0.11193(9) 0.43995(13) 0.35118(11) 0.0356(5) Uani 1 1 d . . . . .
H7 H 0.084077 0.465669 0.339983 0.043 Uiso 1 1 calc R . . . .
C8 C 0.15555(9) 0.47177(12) 0.36529(10) 0.0305(5) Uani 1 1 d . . . . .
C9 C 0.19588(9) 0.43286(11) 0.38097(10) 0.0277(5) Uani 1 1 d . . . . .
C10 C 0.24529(8) 0.46110(11) 0.39737(10) 0.0271(5) Uani 1 1 d . . . . .
H10 H 0.243401 0.507818 0.383809 0.033 Uiso 1 1 calc R . . . .
C11 C 0.27308(8) 0.42132(11) 0.36861(10) 0.0280(5) Uani 1 1 d . . . . .
C12 C 0.29906(9) 0.45145(11) 0.33862(10) 0.0302(5) Uani 1 1 d . . . . .
H12 H 0.300810 0.498406 0.337201 0.036 Uiso 1 1 calc R . . . .
C13 C 0.32236(9) 0.41241(12) 0.31084(11) 0.0332(5) Uani 1 1 d . . . . .
H13 H 0.339497 0.432611 0.289600 0.040 Uiso 1 1 calc R . . . .
C14 C 0.32059(9) 0.34437(12) 0.31412(10) 0.0319(5) Uani 1 1 d . . . . .
H14 H 0.336698 0.318290 0.294903 0.038 Uiso 1 1 calc R . . . .
C15 C 0.19880(9) 0.34139(11) 0.51907(10) 0.0302(5) Uani 1 1 d . . . . .
C16 C 0.23004(8) 0.36732(11) 0.49363(9) 0.0256(4) Uani 1 1 d . . . . .
C17 C 0.25916(9) 0.32588(10) 0.46659(10) 0.0273(5) Uani 1 1 d . . . . .
H17 H 0.259828 0.279293 0.480130 0.033 Uiso 1 1 calc R . . . .
C18 C 0.30859(9) 0.35243(11) 0.48558(10) 0.0282(5) Uani 1 1 d . . . . .
C19 C 0.34701(9) 0.31168(11) 0.50805(11) 0.0329(5) Uani 1 1 d . . . . .
H19 H 0.342868 0.265113 0.509632 0.040 Uiso 1 1 calc R . . . .
C20 C 0.39137(9) 0.33890(13) 0.52815(12) 0.0373(6) Uani 1 1 d . . . . .
H20 H 0.417663 0.311189 0.544039 0.045 Uiso 1 1 calc R . . . .
C21 C 0.39725(9) 0.40675(12) 0.52500(12) 0.0355(5) Uani 1 1 d . . . . .
H21 H 0.427793 0.425099 0.538884 0.043 Uiso 1 1 calc R . . . .
C22 C 0.35915(9) 0.44892(11) 0.50179(10) 0.0286(5) Uani 1 1 d . . . . .
C23 C 0.31424(8) 0.42142(11) 0.48248(9) 0.0261(4) Uani 1 1 d . . . . .
C24 C 0.26931(8) 0.46192(10) 0.46230(10) 0.0260(4) Uani 1 1 d . . . . .
H24 H 0.277109 0.508971 0.473834 0.031 Uiso 1 1 calc R . . . .
C25 C 0.23578(8) 0.43659(11) 0.49104(9) 0.0262(4) Uani 1 1 d . . . . .
C26 C 0.21001(9) 0.47944(11) 0.51290(10) 0.0312(5) Uani 1 1 d . . . . .
H26 H 0.214032 0.526008 0.511142 0.037 Uiso 1 1 calc R . . . .
C27 C 0.17840(10) 0.45409(12) 0.53729(12) 0.0358(5) Uani 1 1 d . . . . .
H27 H 0.160238 0.483257 0.551573 0.043 Uiso 1 1 calc R . . . .
C28 C 0.17340(9) 0.38612(12) 0.54076(11) 0.0347(5) Uani 1 1 d . . . . .
H28 H 0.152179 0.369312 0.558314 0.042 Uiso 1 1 calc R . . . .
C29 C 0.29749(9) 0.23920(11) 0.34964(10) 0.0303(5) Uani 1 1 d . . . . .
H29 H 0.296213 0.220811 0.383219 0.036 Uiso 1 1 calc R . . . .
C30 C 0.30067(9) 0.19683(12) 0.31141(11) 0.0323(5) Uani 1 1 d . . . . .
H30 H 0.301660 0.218309 0.278842 0.039 Uiso 1 1 calc R . . . .
C31 C 0.28824(9) 0.07610(13) 0.18810(11) 0.0351(5) Uani 1 1 d . . . . .
H31 H 0.261937 0.051467 0.190336 0.042 Uiso 1 1 calc R . . . .
C32 C 0.29438(11) 0.08449(15) 0.13744(12) 0.0444(6) Uani 1 1 d . . . . .
H32 H 0.272395 0.066561 0.105509 0.053 Uiso 1 1 calc R . . . .
C33 C 0.33228(13) 0.11871(18) 0.13372(13) 0.0517(7) Uani 1 1 d . . . . .
H33 H 0.337995 0.123241 0.099512 0.062 Uiso 1 1 calc R . . . .
C34 C 0.36212(14) 0.1466(2) 0.18034(15) 0.0649(10) Uani 1 1 d . . . . .
H34 H 0.388211 0.172089 0.178573 0.078 Uiso 1 1 calc R . . . .
C35 C 0.35389(12) 0.13732(19) 0.22945(14) 0.0539(8) Uani 1 1 d . . . . .
H35 H 0.374544 0.157212 0.261406 0.065 Uiso 1 1 calc R . . . .
C36 C 0.35518(9) 0.05433(12) 0.36662(11) 0.0308(5) Uani 1 1 d . . . . .
H36 H 0.345828 0.006562 0.362831 0.037 Uiso 1 1 calc R . . . .
C37 C 0.45994(11) 0.01110(17) 0.42322(15) 0.0532(8) Uani 1 1 d . . . . .
H37A H 0.463013 0.036882 0.456523 0.080 Uiso 1 1 calc GR . . . .
H37B H 0.490391 0.008691 0.416786 0.080 Uiso 1 1 calc GR . . . .
H37C H 0.449169 -0.033779 0.427690 0.080 Uiso 1 1 calc GR . . . .
C38 C 0.42045(11) 0.00327(16) 0.30257(15) 0.0515(8) Uani 1 1 d . . . . .
H38A H 0.410594 -0.042518 0.305518 0.077 Uiso 1 1 calc GR . . . .
H38B H 0.452881 0.003586 0.301881 0.077 Uiso 1 1 calc GR . . . .
H38C H 0.400033 0.023161 0.268735 0.077 Uiso 1 1 calc GR . . . .
C39 C 0.43903(11) 0.13911(15) 0.36037(14) 0.0468(7) Uani 1 1 d . . . . .
H39A H 0.412681 0.170227 0.349924 0.070 Uiso 1 1 calc GR . . . .
H39B H 0.455863 0.140898 0.333247 0.070 Uiso 1 1 calc GR . . . .
H39C H 0.460328 0.151243 0.396492 0.070 Uiso 1 1 calc GR . . . .
C40 C 0.38714(10) 0.15127(13) 0.46581(12) 0.0387(6) Uani 1 1 d . . . . .
H40A H 0.384263 0.160401 0.502128 0.058 Uiso 1 1 calc GR . . . .
H40B H 0.376017 0.189660 0.441902 0.058 Uiso 1 1 calc GR . . . .
H40C H 0.420029 0.142688 0.469190 0.058 Uiso 1 1 calc GR . . . .
C41 C 0.28860(10) 0.09366(14) 0.43407(12) 0.0376(6) Uani 1 1 d . . . . .
H41A H 0.288583 0.110943 0.469752 0.056 Uiso 1 1 calc GR . . . .
H41B H 0.270490 0.052431 0.426189 0.056 Uiso 1 1 calc GR . . . .
H41C H 0.274453 0.126392 0.405509 0.056 Uiso 1 1 calc GR . . . .
C42 C 0.37133(12) 0.00802(14) 0.48658(13) 0.0460(7) Uani 1 1 d . . . . .
H42A H 0.404341 -0.001632 0.491420 0.069 Uiso 1 1 calc GR . . . .
H42B H 0.352493 -0.031741 0.473238 0.069 Uiso 1 1 calc GR . . . .
H42C H 0.367797 0.021519 0.521766 0.069 Uiso 1 1 calc GR . . . .
C43 C 0.24467(8) 0.04622(11) 0.29158(11) 0.0298(5) Uani 1 1 d . . . . .
H43 H 0.244338 0.040829 0.330189 0.036 Uiso 1 1 calc R . . . .
C44 C 0.20302(12) -0.06759(16) 0.20601(16) 0.0567(9) Uani 1 1 d . . . . .
H44A H 0.171359 -0.055032 0.205447 0.085 Uiso 1 1 calc GR . . . .
H44B H 0.204345 -0.115605 0.200874 0.085 Uiso 1 1 calc GR . . . .
H44C H 0.210885 -0.044618 0.176379 0.085 Uiso 1 1 calc GR . . . .
C45 C 0.23359(12) -0.09424(14) 0.32913(16) 0.0511(8) Uani 1 1 d . . . . .
H45A H 0.203485 -0.080653 0.333095 0.077 Uiso 1 1 calc GR . . . .
H45B H 0.258511 -0.087029 0.363822 0.077 Uiso 1 1 calc GR . . . .
H45C H 0.232320 -0.141335 0.319413 0.077 Uiso 1 1 calc GR . . . .
C46 C 0.30335(9) -0.07474(12) 0.26858(12) 0.0348(5) Uani 1 1 d . . . . .
H46A H 0.298955 -0.118720 0.251514 0.052 Uiso 1 1 calc GR . . . .
H46B H 0.326040 -0.077655 0.305387 0.052 Uiso 1 1 calc GR . . . .
H46C H 0.315059 -0.044063 0.246243 0.052 Uiso 1 1 calc GR . . . .
C47 C 0.17275(11) 0.11009(16) 0.18886(12) 0.0448(6) Uani 1 1 d . . . . .
H47A H 0.195334 0.142634 0.183931 0.067 Uiso 1 1 calc GR . . . .
H47B H 0.141113 0.128791 0.175637 0.067 Uiso 1 1 calc GR . . . .
H47C H 0.174237 0.069886 0.168027 0.067 Uiso 1 1 calc GR . . . .
C48 C 0.18502(10) 0.16886(13) 0.30002(13) 0.0393(6) Uani 1 1 d . . . . .
H48A H 0.203964 0.202448 0.289107 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.197466 0.161506 0.339662 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.152532 0.184204 0.290604 0.059 Uiso 1 1 calc GR . . . .
C49 C 0.13799(10) 0.03856(15) 0.27332(15) 0.0464(7) Uani 1 1 d . . . . .
H49A H 0.108689 0.063681 0.260308 0.070 Uiso 1 1 calc GR . . . .
H49B H 0.144744 0.028588 0.312381 0.070 Uiso 1 1 calc GR . . . .
H49C H 0.134900 -0.002941 0.252642 0.070 Uiso 1 1 calc GR . . . .
C50 C 0.15775(9) 0.54541(12) 0.36438(10) 0.0307(5) Uani 1 1 d . . . . .
H50 H 0.180680 0.566375 0.393872 0.037 Uiso 1 1 calc R . . . .
C51 C 0.13023(9) 0.58465(12) 0.32562(11) 0.0348(5) Uani 1 1 d . . . . .
H51 H 0.108226 0.561205 0.296856 0.042 Uiso 1 1 calc R . . . .
C52 C 0.14952(10) 0.68603(14) 0.43650(12) 0.0402(6) Uani 1 1 d . . . . .
H52 H 0.131054 0.646862 0.429857 0.048 Uiso 1 1 calc R . . . .
C53 C 0.16521(12) 0.71066(17) 0.48926(14) 0.0505(7) Uani 1 1 d . . . . .
H53 H 0.157545 0.688921 0.518179 0.061 Uiso 1 1 calc R . . . .
C54 C 0.19219(12) 0.76735(17) 0.49927(15) 0.0552(8) Uani 1 1 d . . . . .
H54 H 0.202835 0.785871 0.535043 0.066 Uiso 1 1 calc R . . . .
C55 C 0.20339(10) 0.79654(15) 0.45673(15) 0.0490(8) Uani 1 1 d . . . . .
H55 H 0.222498 0.835075 0.462797 0.059 Uiso 1 1 calc R . . . .
C56 C 0.18656(9) 0.76923(13) 0.40501(13) 0.0390(6) Uani 1 1 d . . . . .
H56 H 0.194661 0.789653 0.375834 0.047 Uiso 1 1 calc R . . . .
C57 C 0.06137(9) 0.71896(14) 0.30019(13) 0.0412(6) Uani 1 1 d . . . . .
H57 H 0.050426 0.719881 0.259205 0.049 Uiso 1 1 calc R . . . .
C58 C 0.00508(13) 0.5898(2) 0.26799(18) 0.0674(10) Uani 1 1 d . . . . .
H58A H -0.005192 0.605571 0.229988 0.101 Uiso 1 1 calc GR . . . .
H58B H -0.019669 0.562693 0.274651 0.101 Uiso 1 1 calc GR . . . .
H58C H 0.033529 0.563122 0.274382 0.101 Uiso 1 1 calc GR . . . .
C59 C 0.03551(13) 0.62846(19) 0.38711(16) 0.0600(9) Uani 1 1 d . . . . .
H59A H 0.061994 0.598091 0.392281 0.090 Uiso 1 1 calc GR . . . .
H59B H 0.009135 0.604559 0.393150 0.090 Uiso 1 1 calc GR . . . .
H59C H 0.044764 0.665103 0.413336 0.090 Uiso 1 1 calc GR . . . .
C60 C -0.04128(12) 0.7011(2) 0.3053(2) 0.0725(11) Uani 1 1 d . . . . .
H60A H -0.037903 0.739013 0.330095 0.109 Uiso 1 1 calc GR . . . .
H60B H -0.062394 0.668358 0.313332 0.109 Uiso 1 1 calc GR . . . .
H60C H -0.054282 0.716082 0.267297 0.109 Uiso 1 1 calc GR . . . .
C61 C 0.06167(12) 0.81956(17) 0.39159(17) 0.0592(9) Uani 1 1 d . . . . .
H61A H 0.035899 0.796139 0.399458 0.089 Uiso 1 1 calc GR . . . .
H61B H 0.060094 0.866848 0.399611 0.089 Uiso 1 1 calc GR . . . .
H61C H 0.091620 0.801399 0.414470 0.089 Uiso 1 1 calc GR . . . .
C62 C 0.00070(13) 0.8487(2) 0.2743(2) 0.0800(14) Uani 1 1 d . . . . .
H62A H -0.025939 0.828989 0.283008 0.120 Uiso 1 1 calc GR . . . .
H62B H -0.002890 0.841524 0.235413 0.120 Uiso 1 1 calc GR . . . .
H62C H 0.001831 0.896396 0.281856 0.120 Uiso 1 1 calc GR . . . .
C63 C 0.10314(12) 0.86321(16) 0.30534(19) 0.0618(10) Uani 1 1 d . . . . .
H63A H 0.098217 0.909078 0.314876 0.093 Uiso 1 1 calc GR . . . .
H63B H 0.101364 0.860890 0.266611 0.093 Uiso 1 1 calc GR . . . .
H63C H 0.134054 0.848084 0.328135 0.093 Uiso 1 1 calc GR . . . .
C64 C 0.16404(9) 0.71552(12) 0.26938(11) 0.0325(5) Uani 1 1 d . . . . .
H64 H 0.169017 0.763949 0.277391 0.039 Uiso 1 1 calc R . . . .
C65 C 0.09837(13) 0.62743(19) 0.17982(14) 0.0619(10) Uani 1 1 d . . . . .
H65A H 0.072741 0.626941 0.195891 0.093 Uiso 1 1 calc GR . . . .
H65B H 0.120366 0.591518 0.195736 0.093 Uiso 1 1 calc GR . . . .
H65C H 0.085647 0.621184 0.140074 0.093 Uiso 1 1 calc GR . . . .
C66 C 0.16529(12) 0.71718(16) 0.14596(13) 0.0489(7) Uani 1 1 d . . . . .
H66A H 0.144859 0.710586 0.108293 0.073 Uiso 1 1 calc GR . . . .
H66B H 0.190095 0.683612 0.154834 0.073 Uiso 1 1 calc GR . . . .
H66C H 0.179348 0.761451 0.149423 0.073 Uiso 1 1 calc GR . . . .
C67 C 0.08621(12) 0.7777(2) 0.17169(15) 0.0614(10) Uani 1 1 d . . . . .
H67A H 0.063635 0.775650 0.192202 0.092 Uiso 1 1 calc GR . . . .
H67B H 0.069657 0.772792 0.132439 0.092 Uiso 1 1 calc GR . . . .
H67C H 0.102445 0.820458 0.178328 0.092 Uiso 1 1 calc GR . . . .
C68 C 0.22188(11) 0.59295(13) 0.25553(13) 0.0438(6) Uani 1 1 d . . . . .
H68A H 0.204478 0.563127 0.272295 0.066 Uiso 1 1 calc GR . . . .
H68B H 0.253856 0.576272 0.262627 0.066 Uiso 1 1 calc GR . . . .
H68C H 0.206259 0.595026 0.215886 0.066 Uiso 1 1 calc GR . . . .
C69 C 0.25525(9) 0.66818(13) 0.36138(11) 0.0345(5) Uani 1 1 d . . . . .
H69A H 0.235490 0.642913 0.378278 0.052 Uiso 1 1 calc GR . . . .
H69B H 0.261787 0.711976 0.378592 0.052 Uiso 1 1 calc GR . . . .
H69C H 0.284779 0.644445 0.366547 0.052 Uiso 1 1 calc GR . . . .
C70 C 0.26433(10) 0.73123(14) 0.26057(13) 0.0405(6) Uani 1 1 d . . . . .
H70A H 0.269579 0.773477 0.280404 0.061 Uiso 1 1 calc GR . . . .
H70B H 0.250211 0.739604 0.221258 0.061 Uiso 1 1 calc GR . . . .
H70C H 0.294304 0.708296 0.266885 0.061 Uiso 1 1 calc GR . . . .
C71 C 0.19288(10) 0.26870(12) 0.52521(11) 0.0333(5) Uani 1 1 d . . . . .
H71 H 0.217236 0.241210 0.521065 0.040 Uiso 1 1 calc R . . . .
C72 C 0.15786(11) 0.23809(13) 0.53570(13) 0.0446(7) Uani 1 1 d . . . . .
H72 H 0.132461 0.265096 0.537470 0.053 Uiso 1 1 calc R . . . .
C73 C 0.15896(11) 0.08261(14) 0.65437(13) 0.0448(7) Uani 1 1 d . . . . .
H73 H 0.163648 0.043451 0.636189 0.054 Uiso 1 1 calc R . . . .
C74 C 0.15987(14) 0.0780(2) 0.70821(15) 0.0622(10) Uani 1 1 d . . . . .
H74 H 0.165864 0.036876 0.727077 0.075 Uiso 1 1 calc R . . . .
C75 C 0.15199(14) 0.1339(2) 0.73378(14) 0.0632(10) Uani 1 1 d . . . . .
H75 H 0.152102 0.131930 0.770798 0.076 Uiso 1 1 calc R . . . .
C76 C 0.14389(13) 0.19311(18) 0.70611(15) 0.0572(8) Uani 1 1 d . . . . .
H76 H 0.138017 0.232326 0.723402 0.069 Uiso 1 1 calc R . . . .
C77 C 0.14448(11) 0.19435(15) 0.65276(14) 0.0462(7) Uani 1 1 d . . . . .
H77 H 0.139542 0.235350 0.633605 0.055 Uiso 1 1 calc R . . . .
C78 C 0.21010(10) 0.09010(13) 0.55228(12) 0.0384(6) Uani 1 1 d . . . . .
H78 H 0.218933 0.109468 0.520996 0.046 Uiso 1 1 calc R . . . .
C79 C 0.17625(18) -0.05157(16) 0.57496(19) 0.0715(12) Uani 1 1 d . . . . .
H79A H 0.195574 -0.051157 0.613542 0.107 Uiso 1 1 calc GR . . . .
H79B H 0.172791 -0.097246 0.561288 0.107 Uiso 1 1 calc GR . . . .
H79C H 0.145304 -0.033126 0.571618 0.107 Uiso 1 1 calc GR . . . .
C80 C 0.26354(12) -0.04042(17) 0.53988(15) 0.0564(8) Uani 1 1 d . . . . .
H80A H 0.274054 -0.026306 0.509089 0.085 Uiso 1 1 calc GR . . . .
H80B H 0.260149 -0.088764 0.539230 0.085 Uiso 1 1 calc GR . . . .
H80C H 0.286646 -0.026882 0.574425 0.085 Uiso 1 1 calc GR . . . .
C81 C 0.16992(13) -0.01698(17) 0.46011(15) 0.0578(8) Uani 1 1 d . . . . .
H81A H 0.138983 0.003647 0.452076 0.087 Uiso 1 1 calc GR . . . .
H81B H 0.166267 -0.064914 0.454080 0.087 Uiso 1 1 calc GR . . . .
H81C H 0.186301 0.001720 0.435903 0.087 Uiso 1 1 calc GR . . . .
C82 C 0.31450(14) 0.1239(3) 0.58666(19) 0.0918(18) Uani 1 1 d . . . . .
H82A H 0.317424 0.086056 0.564013 0.138 Uiso 1 1 calc GR . . . .
H82B H 0.343027 0.127806 0.618042 0.138 Uiso 1 1 calc GR . . . .
H82C H 0.310045 0.164579 0.564744 0.138 Uiso 1 1 calc GR . . . .
C83 C 0.26048(13) 0.18893(17) 0.65152(15) 0.0555(8) Uani 1 1 d . . . . .
H83A H 0.291917 0.199428 0.675850 0.083 Uiso 1 1 calc GR . . . .
H83B H 0.239314 0.182146 0.673404 0.083 Uiso 1 1 calc GR . . . .
H83C H 0.248962 0.225702 0.625915 0.083 Uiso 1 1 calc GR . . . .
C84 C 0.27694(17) 0.0445(2) 0.66645(15) 0.0736(12) Uani 1 1 d . . . . .
H84A H 0.269952 0.000885 0.649050 0.110 Uiso 1 1 calc GR . . . .
H84B H 0.257945 0.051372 0.690889 0.110 Uiso 1 1 calc GR . . . .
H84C H 0.310221 0.046833 0.687704 0.110 Uiso 1 1 calc GR . . . .
C85 C 0.08965(10) 0.10757(14) 0.50350(11) 0.0391(6) Uani 1 1 d . . . . .
H85 H 0.092661 0.058216 0.506159 0.047 Uiso 1 1 calc R . . . .
C86 C 0.04401(11) 0.08354(18) 0.59475(15) 0.0525(8) Uani 1 1 d . . . . .
H86A H 0.012743 0.078190 0.598545 0.079 Uiso 1 1 calc GR . . . .
H86B H 0.063590 0.109765 0.625511 0.079 Uiso 1 1 calc GR . . . .
H86C H 0.058258 0.039840 0.594721 0.079 Uiso 1 1 calc GR . . . .
C87 C -0.01907(13) 0.0995(3) 0.47990(18) 0.0745(12) Uani 1 1 d . . . . .
H87A H -0.017912 0.051842 0.472870 0.112 Uiso 1 1 calc GR . . . .
H87B H -0.025478 0.123840 0.445321 0.112 Uiso 1 1 calc GR . . . .
H87C H -0.043951 0.108355 0.496202 0.112 Uiso 1 1 calc GR . . . .
C88 C 0.03463(14) 0.21927(19) 0.53953(17) 0.0622(9) Uani 1 1 d . . . . .
H88A H 0.003012 0.229968 0.540262 0.093 Uiso 1 1 calc GR . . . .
H88B H 0.041012 0.243409 0.509482 0.093 Uiso 1 1 calc GR . . . .
H88C H 0.057533 0.232196 0.574417 0.093 Uiso 1 1 calc GR . . . .
C89 C 0.04594(16) 0.0544(2) 0.38593(15) 0.0685(10) Uani 1 1 d . . . . .
H89A H 0.058866 0.012647 0.403761 0.103 Uiso 1 1 calc GR . . . .
H89B H 0.050001 0.056516 0.349528 0.103 Uiso 1 1 calc GR . . . .
H89C H 0.012516 0.056850 0.382252 0.103 Uiso 1 1 calc GR . . . .
C90 C 0.04303(19) 0.2048(2) 0.40574(19) 0.0845(14) Uani 1 1 d . . . . .
H90A H 0.012283 0.200661 0.411205 0.127 Uiso 1 1 calc GR . . . .
H90B H 0.038909 0.212440 0.366806 0.127 Uiso 1 1 calc GR . . . .
H90C H 0.059989 0.242263 0.427277 0.127 Uiso 1 1 calc GR . . . .
C91 C 0.13206(15) 0.14198(18) 0.40895(14) 0.0589(9) Uani 1 1 d . . . . .
H91A H 0.147363 0.182457 0.427009 0.088 Uiso 1 1 calc GR . . . .
H91B H 0.123590 0.147326 0.369110 0.088 Uiso 1 1 calc GR . . . .
H91C H 0.153551 0.104403 0.420485 0.088 Uiso 1 1 calc GR . . . .
C92 C 0.36774(8) 0.52118(11) 0.49920(11) 0.0295(5) Uani 1 1 d . . . . .
H92 H 0.351152 0.544064 0.466598 0.035 Uiso 1 1 calc R . . . .
C93 C 0.39702(9) 0.55603(12) 0.53933(11) 0.0337(5) Uani 1 1 d . . . . .
H93 H 0.413558 0.530395 0.570354 0.040 Uiso 1 1 calc R . . . .
C94 C 0.50631(10) 0.58632(14) 0.58146(15) 0.0495(8) Uani 1 1 d . . . . .
H94 H 0.488713 0.547486 0.582488 0.059 Uiso 1 1 calc R . . . .
C95 C 0.55349(11) 0.58016(15) 0.59129(16) 0.0534(8) Uani 1 1 d . . . . .
H95 H 0.568261 0.538226 0.600377 0.064 Uiso 1 1 calc R . . . .
C96 C 0.57936(10) 0.63522(15) 0.58789(13) 0.0444(7) Uani 1 1 d . . . . .
H96 H 0.611917 0.631868 0.592551 0.053 Uiso 1 1 calc R . . . .
C97 C 0.55676(10) 0.69528(14) 0.57755(13) 0.0436(6) Uani 1 1 d . . . . .
H97 H 0.573730 0.734603 0.576103 0.052 Uiso 1 1 calc R . . . .
C98 C 0.50927(10) 0.69792(13) 0.56930(12) 0.0381(6) Uani 1 1 d . . . . .
H98 H 0.494145 0.739827 0.562488 0.046 Uiso 1 1 calc R . . . .
C99 C 0.39187(10) 0.69078(13) 0.60660(11) 0.0371(6) Uani 1 1 d . . . . .
H99 H 0.390459 0.739699 0.599979 0.045 Uiso 1 1 calc R . . . .
C100 C 0.32598(13) 0.58309(17) 0.62923(15) 0.0552(8) Uani 1 1 d . . . . .
H10A H 0.293288 0.573859 0.626429 0.083 Uiso 1 1 calc GR . . . .
H10B H 0.344986 0.584083 0.667923 0.083 Uiso 1 1 calc GR . . . .
H10C H 0.337664 0.548314 0.610204 0.083 Uiso 1 1 calc GR . . . .
C101 C 0.29793(13) 0.72854(19) 0.62572(16) 0.0584(9) Uani 1 1 d . . . . .
H10D H 0.298243 0.771287 0.607683 0.088 Uiso 1 1 calc GR . . . .
H10E H 0.313460 0.733178 0.665218 0.088 Uiso 1 1 calc GR . . . .
H10F H 0.265478 0.714239 0.619195 0.088 Uiso 1 1 calc GR . . . .
C102 C 0.29267(9) 0.65471(13) 0.52336(13) 0.0393(6) Uani 1 1 d . . . . .
H10G H 0.289469 0.697533 0.504519 0.059 Uiso 1 1 calc GR . . . .
H10H H 0.261622 0.638302 0.521979 0.059 Uiso 1 1 calc GR . . . .
H10I H 0.307642 0.622858 0.505259 0.059 Uiso 1 1 calc GR . . . .
C103 C 0.40541(17) 0.7025(2) 0.73325(15) 0.0721(11) Uani 1 1 d . . . . .
H10J H 0.394801 0.748710 0.728554 0.108 Uiso 1 1 calc GR . . . .
H10K H 0.428959 0.697137 0.769271 0.108 Uiso 1 1 calc GR . . . .
H10L H 0.378699 0.673401 0.730672 0.108 Uiso 1 1 calc GR . . . .
C104 C 0.45366(14) 0.5922(2) 0.69246(16) 0.0656(10) Uani 1 1 d . . . . .
H10M H 0.426996 0.561672 0.681897 0.098 Uiso 1 1 calc GR . . . .
H10N H 0.470334 0.587310 0.731672 0.098 Uiso 1 1 calc GR . . . .
H10O H 0.474961 0.582064 0.671350 0.098 Uiso 1 1 calc GR . . . .
C105 C 0.48437(16) 0.7360(2) 0.68950(16) 0.0779(13) Uani 1 1 d . . . . .
H10P H 0.504853 0.718626 0.669525 0.117 Uiso 1 1 calc GR . . . .
H10Q H 0.501632 0.737823 0.728748 0.117 Uiso 1 1 calc GR . . . .
H10R H 0.473886 0.780675 0.676225 0.117 Uiso 1 1 calc GR . . . .
C106 C 0.39734(8) 0.70197(12) 0.47516(11) 0.0308(5) Uani 1 1 d . . . . .
H106 H 0.365224 0.684935 0.455604 0.037 Uiso 1 1 calc R . . . .
C107 C 0.46075(14) 0.59607(17) 0.44184(17) 0.0597(9) Uani 1 1 d . . . . .
H10S H 0.489127 0.601098 0.473267 0.090 Uiso 1 1 calc GR . . . .
H10T H 0.469318 0.581272 0.409855 0.090 Uiso 1 1 calc GR . . . .
H10U H 0.440099 0.563179 0.450503 0.090 Uiso 1 1 calc GR . . . .
C108 C 0.38854(13) 0.6717(2) 0.35538(15) 0.0682(11) Uani 1 1 d . . . . .
H10V H 0.369281 0.631749 0.352100 0.102 Uiso 1 1 calc GR . . . .
H10W H 0.406449 0.669177 0.329386 0.102 Uiso 1 1 calc GR . . . .
H10X H 0.368258 0.710866 0.347262 0.102 Uiso 1 1 calc GR . . . .
C109 C 0.47788(11) 0.73752(18) 0.42474(15) 0.0528(8) Uani 1 1 d . . . . .
H10Y H 0.464685 0.781936 0.415051 0.079 Uiso 1 1 calc GR . . . .
H H 0.492363 0.722621 0.397434 0.079 Uiso 1 1 calc GR . . . .
HA H 0.501591 0.738850 0.460955 0.079 Uiso 1 1 calc GR . . . .
C110 C 0.43722(10) 0.84024(13) 0.52053(14) 0.0447(7) Uani 1 1 d . . . . .
H11A H 0.444172 0.824182 0.558252 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.429552 0.887563 0.519145 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.464619 0.833586 0.508104 0.067 Uiso 1 1 calc GR . . . .
C111 C 0.37066(12) 0.83247(17) 0.40471(14) 0.0514(7) Uani 1 1 d . . . . .
H11D H 0.397144 0.828190 0.390289 0.077 Uiso 1 1 calc GR . . . .
H11E H 0.363514 0.879507 0.407407 0.077 Uiso 1 1 calc GR . . . .
H11F H 0.343228 0.810078 0.380010 0.077 Uiso 1 1 calc GR . . . .
C112 C 0.33373(10) 0.81425(13) 0.49660(14) 0.0434(6) Uani 1 1 d . . . . .
H11G H 0.305683 0.794425 0.470872 0.065 Uiso 1 1 calc GR . . . .
H11H H 0.330011 0.862508 0.496805 0.065 Uiso 1 1 calc GR . . . .
H11I H 0.338100 0.796785 0.533490 0.065 Uiso 1 1 calc GR . . . .


_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 C36 1.866(3) . ?
Si1 C37 1.880(3) . ?
Si1 C38 1.879(3) . ?
Si1 C39 1.888(3) . ?
Si2 C36 1.868(3) . ?
Si2 C40 1.877(3) . ?
Si2 C41 1.893(3) . ?
Si2 C42 1.874(3) . ?
Si3 C43 1.876(2) . ?
Si3 C44 1.874(3) . ?
Si3 C45 1.882(3) . ?
Si3 C46 1.875(3) . ?
Si4 C43 1.867(2) . ?
Si4 C47 1.864(3) . ?
Si4 C48 1.880(3) . ?
Si4 C49 1.880(3) . ?
Si5 C57 1.875(3) . ?
Si5 C58 1.863(4) . ?
Si5 C59 1.877(4) . ?
Si5 C60 1.877(4) . ?
Si6 C57 1.881(3) . ?
Si6 C61 1.870(4) . ?
Si6 C62 1.886(4) . ?
Si6 C63 1.878(3) . ?
Si7 C64 1.876(3) . ?
Si7 C65 1.881(3) . ?
Si7 C66 1.886(3) . ?
Si7 C67 1.867(4) . ?
Si8 C64 1.873(3) . ?
Si8 C68 1.880(3) . ?
Si8 C69 1.886(3) . ?
Si8 C70 1.878(3) . ?
Si9 C78 1.878(3) . ?
Si9 C82 1.875(4) . ?
Si9 C83 1.884(3) . ?
Si9 C84 1.891(4) . ?
Si10 C78 1.880(3) . ?
Si10 C79 1.869(4) . ?
Si10 C80 1.897(3) . ?
Si10 C81 1.888(4) . ?
Si11 C85 1.877(3) . ?
Si11 C89 1.884(4) . ?
Si11 C90 1.887(4) . ?
Si11 C91 1.887(4) . ?
Si12 C85 1.868(3) . ?
Si12 C86 1.873(4) . ?
Si12 C87 1.892(4) . ?
Si12 C88 1.889(4) . ?
Si13 C99 1.877(3) . ?
Si13 C100 1.869(3) . ?
Si13 C101 1.879(3) . ?
Si13 C102 1.885(3) . ?
Si14 C99 1.865(3) . ?
Si14 C103 1.886(4) . ?
Si14 C104 1.884(4) . ?
Si14 C105 1.886(4) . ?
Si15 C106 1.870(3) . ?
Si15 C107 1.878(3) . ?
Si15 C108 1.858(4) . ?
Si15 C109 1.896(3) . ?
Si16 C106 1.871(2) . ?
Si16 C110 1.872(3) . ?
Si16 C111 1.887(3) . ?
Si16 C112 1.878(3) . ?
Al1 N1 2.030(2) . ?
Al1 C30 1.995(2) . ?
Al1 C36 2.014(3) . ?
Al1 C43 1.997(2) . ?
Al2 N2 2.033(2) . ?
Al2 C51 1.989(3) . ?
Al2 C57 2.007(3) . ?
Al2 C64 2.008(3) . ?
Al3 N3 2.019(2) . ?
Al3 C72 1.990(3) . ?
Al3 C78 1.997(3) . ?
Al3 C85 1.997(3) . ?
Al4 N4 2.036(2) . ?
Al4 C93 1.984(3) . ?
Al4 C99 2.000(3) . ?
Al4 C106 2.008(3) . ?
N1 C31 1.337(3) . ?
N1 C35 1.346(4) . ?
N2 C52 1.344(4) . ?
N2 C56 1.344(3) . ?
N3 C73 1.329(4) . ?
N3 C77 1.348(3) . ?
N4 C94 1.343(3) . ?
N4 C98 1.333(3) . ?
C1 C2 1.401(3) . ?
C1 C14 1.403(3) . ?
C1 C29 1.481(3) . ?
C2 C3 1.527(3) . ?
C2 C11 1.409(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.512(4) . ?
C3 C17 1.602(3) . ?
C4 C5 1.381(3) . ?
C4 C9 1.405(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(3) . ?
C8 C9 1.394(4) . ?
C8 C50 1.487(3) . ?
C9 C10 1.522(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.506(3) . ?
C10 C24 1.597(3) . ?
C11 C12 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(3) . ?
C15 C28 1.404(3) . ?
C15 C71 1.491(3) . ?
C16 C17 1.524(3) . ?
C16 C25 1.412(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.510(3) . ?
C18 C19 1.388(4) . ?
C18 C23 1.407(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(4) . ?
C22 C23 1.399(3) . ?
C22 C92 1.485(3) . ?
C23 C24 1.524(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.511(3) . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.327(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.379(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.360(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(5) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
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 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
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 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.337(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.381(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.371(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(4) . ?
C56 H56 0.9500 . ?
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 . ?
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 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C72 1.318(4) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.376(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.362(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.372(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.375(5) . ?
C77 H77 0.9500 . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 1.0000 . ?
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 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92 0.9500 . ?
C92 C93 1.329(4) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.366(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.374(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.374(4) . ?
C97 H97 0.9500 . ?
C97 C98 1.377(4) . ?
C98 H98 0.9500 . ?
C99 H99 1.0000 . ?
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 H10P 0.9800 . ?
C105 H10Q 0.9800 . ?
C105 H10R 0.9800 . ?
C106 H106 1.0000 . ?
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 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 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
C36 Si1 C37 114.59(14) . . ?
C36 Si1 C38 111.71(13) . . ?
C36 Si1 C39 110.76(13) . . ?
C37 Si1 C39 105.84(15) . . ?
C38 Si1 C37 103.71(16) . . ?
C38 Si1 C39 109.84(15) . . ?
C36 Si2 C40 112.62(12) . . ?
C36 Si2 C41 112.48(12) . . ?
C36 Si2 C42 112.33(12) . . ?
C40 Si2 C41 107.80(12) . . ?
C42 Si2 C40 106.39(14) . . ?
C42 Si2 C41 104.70(13) . . ?
C43 Si3 C45 108.20(13) . . ?
C44 Si3 C43 114.58(13) . . ?
C44 Si3 C45 108.69(17) . . ?
C44 Si3 C46 103.58(14) . . ?
C46 Si3 C43 115.45(11) . . ?
C46 Si3 C45 105.84(13) . . ?
C43 Si4 C48 111.75(12) . . ?
C43 Si4 C49 111.42(12) . . ?
C47 Si4 C43 113.53(12) . . ?
C47 Si4 C48 106.74(14) . . ?
C47 Si4 C49 108.88(15) . . ?
C48 Si4 C49 103.97(13) . . ?
C57 Si5 C59 114.80(14) . . ?
C57 Si5 C60 114.12(16) . . ?
C58 Si5 C57 110.74(16) . . ?
C58 Si5 C59 107.11(19) . . ?
C58 Si5 C60 104.32(19) . . ?
C60 Si5 C59 104.96(19) . . ?
C57 Si6 C62 112.98(19) . . ?
C61 Si6 C57 111.48(15) . . ?
C61 Si6 C62 108.9(2) . . ?
C61 Si6 C63 105.81(19) . . ?
C63 Si6 C57 114.15(14) . . ?
C63 Si6 C62 102.90(18) . . ?
C64 Si7 C65 110.35(13) . . ?
C64 Si7 C66 115.36(13) . . ?
C65 Si7 C66 106.88(17) . . ?
C67 Si7 C64 112.47(16) . . ?
C67 Si7 C65 109.02(18) . . ?
C67 Si7 C66 102.29(15) . . ?
C64 Si8 C68 111.69(13) . . ?
C64 Si8 C69 114.33(12) . . ?
C64 Si8 C70 111.85(12) . . ?
C68 Si8 C69 105.59(13) . . ?
C70 Si8 C68 108.67(14) . . ?
C70 Si8 C69 104.22(13) . . ?
C78 Si9 C83 117.63(14) . . ?
C78 Si9 C84 112.41(17) . . ?
C82 Si9 C78 109.24(16) . . ?
C82 Si9 C83 104.2(2) . . ?
C82 Si9 C84 109.6(2) . . ?
C83 Si9 C84 103.24(18) . . ?
C78 Si10 C80 113.07(15) . . ?
C78 Si10 C81 113.62(14) . . ?
C79 Si10 C78 114.20(14) . . ?
C79 Si10 C80 107.35(19) . . ?
C79 Si10 C81 104.8(2) . . ?
C81 Si10 C80 102.77(16) . . ?
C85 Si11 C89 110.22(16) . . ?
C85 Si11 C90 113.60(18) . . ?
C85 Si11 C91 113.55(15) . . ?
C89 Si11 C90 109.6(2) . . ?
C89 Si11 C91 107.21(19) . . ?
C91 Si11 C90 102.2(2) . . ?
C85 Si12 C86 111.75(14) . . ?
C85 Si12 C87 112.96(17) . . ?
C85 Si12 C88 111.20(16) . . ?
C86 Si12 C87 104.90(19) . . ?
C86 Si12 C88 108.60(17) . . ?
C88 Si12 C87 107.1(2) . . ?
C99 Si13 C101 111.57(15) . . ?
C99 Si13 C102 114.56(12) . . ?
C100 Si13 C99 112.40(14) . . ?
C100 Si13 C101 108.75(17) . . ?
C100 Si13 C102 104.25(15) . . ?
C101 Si13 C102 104.74(15) . . ?
C99 Si14 C103 114.61(17) . . ?
C99 Si14 C104 112.42(16) . . ?
C99 Si14 C105 109.72(15) . . ?
C104 Si14 C103 106.2(2) . . ?
C104 Si14 C105 108.1(2) . . ?
C105 Si14 C103 105.4(2) . . ?
C106 Si15 C107 114.45(14) . . ?
C106 Si15 C109 114.07(14) . . ?
C107 Si15 C109 103.10(16) . . ?
C108 Si15 C106 110.55(14) . . ?
C108 Si15 C107 106.5(2) . . ?
C108 Si15 C109 107.53(19) . . ?
C106 Si16 C110 112.69(12) . . ?
C106 Si16 C111 114.06(14) . . ?
C106 Si16 C112 112.69(12) . . ?
C110 Si16 C111 107.30(15) . . ?
C110 Si16 C112 107.39(14) . . ?
C112 Si16 C111 101.93(14) . . ?
C30 Al1 N1 93.15(10) . . ?
C30 Al1 C36 115.64(11) . . ?
C30 Al1 C43 118.67(11) . . ?
C36 Al1 N1 112.69(10) . . ?
C43 Al1 N1 105.07(10) . . ?
C43 Al1 C36 109.92(10) . . ?
C51 Al2 N2 102.26(10) . . ?
C51 Al2 C57 113.78(11) . . ?
C51 Al2 C64 112.12(11) . . ?
C57 Al2 N2 103.39(11) . . ?
C57 Al2 C64 116.53(11) . . ?
C64 Al2 N2 107.02(10) . . ?
C72 Al3 N3 102.08(11) . . ?
C72 Al3 C78 113.70(12) . . ?
C72 Al3 C85 110.74(13) . . ?
C78 Al3 N3 102.27(11) . . ?
C78 Al3 C85 120.05(12) . . ?
C85 Al3 N3 105.55(11) . . ?
C93 Al4 N4 98.54(10) . . ?
C93 Al4 C99 109.33(11) . . ?
C93 Al4 C106 115.43(11) . . ?
C99 Al4 N4 109.83(11) . . ?
C99 Al4 C106 118.03(11) . . ?
C106 Al4 N4 103.56(10) . . ?
C31 N1 Al1 122.20(18) . . ?
C31 N1 C35 117.1(2) . . ?
C35 N1 Al1 120.0(2) . . ?
C52 N2 Al2 119.46(19) . . ?
C56 N2 Al2 122.9(2) . . ?
C56 N2 C52 117.2(3) . . ?
C73 N3 Al3 120.11(19) . . ?
C73 N3 C77 117.9(3) . . ?
C77 N3 Al3 122.0(2) . . ?
C94 N4 Al4 123.15(18) . . ?
C98 N4 Al4 119.61(18) . . ?
C98 N4 C94 116.7(2) . . ?
C2 C1 C14 118.1(2) . . ?
C2 C1 C29 122.4(2) . . ?
C14 C1 C29 119.5(2) . . ?
C1 C2 C3 124.5(2) . . ?
C1 C2 C11 119.9(2) . . ?
C11 C2 C3 115.4(2) . . ?
C2 C3 H3 107.8 . . ?
C2 C3 C17 113.90(19) . . ?
C4 C3 C2 108.72(19) . . ?
C4 C3 H3 107.8 . . ?
C4 C3 C17 110.68(19) . . ?
C17 C3 H3 107.8 . . ?
C5 C4 C3 122.6(2) . . ?
C5 C4 C9 120.1(2) . . ?
C9 C4 C3 117.3(2) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C50 119.7(2) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C50 121.9(2) . . ?
C4 C9 C10 115.9(2) . . ?
C8 C9 C4 120.4(2) . . ?
C8 C9 C10 123.7(2) . . ?
C9 C10 H10 108.2 . . ?
C9 C10 C24 112.22(18) . . ?
C11 C10 C9 107.85(19) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C24 112.15(19) . . ?
C24 C10 H10 108.2 . . ?
C2 C11 C10 117.6(2) . . ?
C12 C11 C2 120.4(2) . . ?
C12 C11 C10 121.9(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C1 C14 H14 119.0 . . ?
C13 C14 C1 122.0(2) . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C28 118.1(2) . . ?
C16 C15 C71 122.4(2) . . ?
C28 C15 C71 119.5(2) . . ?
C15 C16 C17 124.8(2) . . ?
C15 C16 C25 120.1(2) . . ?
C25 C16 C17 115.2(2) . . ?
C3 C17 H17 108.0 . . ?
C16 C17 C3 112.74(19) . . ?
C16 C17 H17 108.0 . . ?
C18 C17 C3 112.09(19) . . ?
C18 C17 C16 107.73(18) . . ?
C18 C17 H17 108.0 . . ?
C19 C18 C17 122.1(2) . . ?
C19 C18 C23 120.6(2) . . ?
C23 C18 C17 117.2(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(2) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C92 119.0(2) . . ?
C23 C22 C21 118.7(2) . . ?
C23 C22 C92 122.3(2) . . ?
C18 C23 C24 116.1(2) . . ?
C22 C23 C18 119.5(2) . . ?
C22 C23 C24 124.2(2) . . ?
C10 C24 H24 107.9 . . ?
C23 C24 C10 114.48(18) . . ?
C23 C24 H24 107.9 . . ?
C25 C24 C10 110.63(18) . . ?
C25 C24 C23 107.88(18) . . ?
C25 C24 H24 107.9 . . ?
C16 C25 C24 117.9(2) . . ?
C26 C25 C16 120.3(2) . . ?
C26 C25 C24 121.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C15 C28 H28 119.1 . . ?
C27 C28 C15 121.8(2) . . ?
C27 C28 H28 119.1 . . ?
C1 C29 H29 116.9 . . ?
C30 C29 C1 126.3(2) . . ?
C30 C29 H29 116.9 . . ?
Al1 C30 H30 112.7 . . ?
C29 C30 Al1 134.6(2) . . ?
C29 C30 H30 112.7 . . ?
N1 C31 H31 118.6 . . ?
N1 C31 C32 122.8(3) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(3) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.3 . . ?
N1 C35 C34 122.6(3) . . ?
N1 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
Si1 C36 Si2 114.05(13) . . ?
Si1 C36 Al1 120.29(13) . . ?
Si1 C36 H36 103.0 . . ?
Si2 C36 Al1 110.83(12) . . ?
Si2 C36 H36 103.0 . . ?
Al1 C36 H36 103.0 . . ?
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 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 Al1 118.15(12) . . ?
Si3 C43 H43 98.4 . . ?
Si4 C43 Si3 116.03(13) . . ?
Si4 C43 Al1 119.47(12) . . ?
Si4 C43 H43 98.4 . . ?
Al1 C43 H43 98.4 . . ?
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 . . ?
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 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C8 C50 H50 117.2 . . ?
C51 C50 C8 125.6(2) . . ?
C51 C50 H50 117.2 . . ?
Al2 C51 H51 113.8 . . ?
C50 C51 Al2 132.4(2) . . ?
C50 C51 H51 113.8 . . ?
N2 C52 H52 118.5 . . ?
N2 C52 C53 122.9(3) . . ?
C53 C52 H52 118.5 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.9(3) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 118.9(3) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.2(3) . . ?
C56 C55 H55 120.4 . . ?
N2 C56 C55 122.9(3) . . ?
N2 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
Si5 C57 Si6 115.39(15) . . ?
Si5 C57 Al2 115.79(15) . . ?
Si5 C57 H57 102.0 . . ?
Si6 C57 Al2 116.20(14) . . ?
Si6 C57 H57 102.0 . . ?
Al2 C57 H57 102.0 . . ?
Si5 C58 H58A 109.5 . . ?
Si5 C58 H58B 109.5 . . ?
Si5 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si5 C59 H59A 109.5 . . ?
Si5 C59 H59B 109.5 . . ?
Si5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si5 C60 H60A 109.5 . . ?
Si5 C60 H60B 109.5 . . ?
Si5 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si6 C61 H61A 109.5 . . ?
Si6 C61 H61B 109.5 . . ?
Si6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si6 C62 H62A 109.5 . . ?
Si6 C62 H62B 109.5 . . ?
Si6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si6 C63 H63A 109.5 . . ?
Si6 C63 H63B 109.5 . . ?
Si6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si7 C64 Al2 111.20(12) . . ?
Si7 C64 H64 106.0 . . ?
Si8 C64 Si7 112.71(14) . . ?
Si8 C64 Al2 114.33(12) . . ?
Si8 C64 H64 106.0 . . ?
Al2 C64 H64 106.0 . . ?
Si7 C65 H65A 109.5 . . ?
Si7 C65 H65B 109.5 . . ?
Si7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si7 C66 H66A 109.5 . . ?
Si7 C66 H66B 109.5 . . ?
Si7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si7 C67 H67A 109.5 . . ?
Si7 C67 H67B 109.5 . . ?
Si7 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si8 C68 H68A 109.5 . . ?
Si8 C68 H68B 109.5 . . ?
Si8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si8 C69 H69A 109.5 . . ?
Si8 C69 H69B 109.5 . . ?
Si8 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si8 C70 H70A 109.5 . . ?
Si8 C70 H70B 109.5 . . ?
Si8 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C15 C71 H71 116.2 . . ?
C72 C71 C15 127.7(2) . . ?
C72 C71 H71 116.2 . . ?
Al3 C72 H72 116.4 . . ?
C71 C72 Al3 127.2(2) . . ?
C71 C72 H72 116.4 . . ?
N3 C73 H73 118.5 . . ?
N3 C73 C74 122.9(3) . . ?
C74 C73 H73 118.5 . . ?
C73 C74 H74 120.8 . . ?
C75 C74 C73 118.4(3) . . ?
C75 C74 H74 120.8 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0(3) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.8 . . ?
C75 C76 C77 118.4(3) . . ?
C77 C76 H76 120.8 . . ?
N3 C77 C76 122.3(3) . . ?
N3 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
Si9 C78 Si10 113.96(15) . . ?
Si9 C78 Al3 115.18(14) . . ?
Si9 C78 H78 101.4 . . ?
Si10 C78 Al3 119.33(15) . . ?
Si10 C78 H78 101.4 . . ?
Al3 C78 H78 101.4 . . ?
Si10 C79 H79A 109.5 . . ?
Si10 C79 H79B 109.5 . . ?
Si10 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si10 C80 H80A 109.5 . . ?
Si10 C80 H80B 109.5 . . ?
Si10 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si10 C81 H81A 109.5 . . ?
Si10 C81 H81B 109.5 . . ?
Si10 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si9 C82 H82A 109.5 . . ?
Si9 C82 H82B 109.5 . . ?
Si9 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si9 C83 H83A 109.5 . . ?
Si9 C83 H83B 109.5 . . ?
Si9 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si9 C84 H84A 109.5 . . ?
Si9 C84 H84B 109.5 . . ?
Si9 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si11 C85 Al3 111.62(14) . . ?
Si11 C85 H85 104.7 . . ?
Si12 C85 Si11 113.10(15) . . ?
Si12 C85 Al3 116.74(15) . . ?
Si12 C85 H85 104.7 . . ?
Al3 C85 H85 104.7 . . ?
Si12 C86 H86A 109.5 . . ?
Si12 C86 H86B 109.5 . . ?
Si12 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si12 C87 H87A 109.5 . . ?
Si12 C87 H87B 109.5 . . ?
Si12 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si12 C88 H88A 109.5 . . ?
Si12 C88 H88B 109.5 . . ?
Si12 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si11 C89 H89A 109.5 . . ?
Si11 C89 H89B 109.5 . . ?
Si11 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si11 C90 H90A 109.5 . . ?
Si11 C90 H90B 109.5 . . ?
Si11 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si11 C91 H91A 109.5 . . ?
Si11 C91 H91B 109.5 . . ?
Si11 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C22 C92 H92 117.7 . . ?
C93 C92 C22 124.5(2) . . ?
C93 C92 H92 117.7 . . ?
Al4 C93 H93 114.2 . . ?
C92 C93 Al4 131.6(2) . . ?
C92 C93 H93 114.2 . . ?
N4 C94 H94 118.3 . . ?
N4 C94 C95 123.4(3) . . ?
C95 C94 H94 118.3 . . ?
C94 C95 H95 120.3 . . ?
C94 C95 C96 119.3(3) . . ?
C96 C95 H95 120.3 . . ?
C95 C96 H96 121.0 . . ?
C97 C96 C95 118.0(3) . . ?
C97 C96 H96 121.0 . . ?
C96 C97 H97 120.3 . . ?
C96 C97 C98 119.4(3) . . ?
C98 C97 H97 120.3 . . ?
N4 C98 C97 123.1(3) . . ?
N4 C98 H98 118.5 . . ?
C97 C98 H98 118.5 . . ?
Si13 C99 Al4 108.94(14) . . ?
Si13 C99 H99 105.2 . . ?
Si14 C99 Si13 114.08(14) . . ?
Si14 C99 Al4 117.10(15) . . ?
Si14 C99 H99 105.2 . . ?
Al4 C99 H99 105.2 . . ?
Si13 C100 H10A 109.5 . . ?
Si13 C100 H10B 109.5 . . ?
Si13 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Si13 C101 H10D 109.5 . . ?
Si13 C101 H10E 109.5 . . ?
Si13 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
Si13 C102 H10G 109.5 . . ?
Si13 C102 H10H 109.5 . . ?
Si13 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
Si14 C103 H10J 109.5 . . ?
Si14 C103 H10K 109.5 . . ?
Si14 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
Si14 C104 H10M 109.5 . . ?
Si14 C104 H10N 109.5 . . ?
Si14 C104 H10O 109.5 . . ?
H10M C104 H10N 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
Si14 C105 H10P 109.5 . . ?
Si14 C105 H10Q 109.5 . . ?
Si14 C105 H10R 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
Si15 C106 Si16 112.43(13) . . ?
Si15 C106 Al4 117.38(12) . . ?
Si15 C106 H106 101.1 . . ?
Si16 C106 Al4 119.24(13) . . ?
Si16 C106 H106 101.1 . . ?
Al4 C106 H106 101.1 . . ?
Si15 C107 H10S 109.5 . . ?
Si15 C107 H10T 109.5 . . ?
Si15 C107 H10U 109.5 . . ?
H10S C107 H10T 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
Si15 C108 H10V 109.5 . . ?
Si15 C108 H10W 109.5 . . ?
Si15 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
Si15 C109 H10Y 109.5 . . ?
Si15 C109 H 109.5 . . ?
Si15 C109 HA 109.5 . . ?
H10Y C109 H 109.5 . . ?
H10Y C109 HA 109.5 . . ?
H C109 HA 109.5 . . ?
Si16 C110 H11A 109.5 . . ?
Si16 C110 H11B 109.5 . . ?
Si16 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
Si16 C111 H11D 109.5 . . ?
Si16 C111 H11E 109.5 . . ?
Si16 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
Si16 C112 H11G 109.5 . . ?
Si16 C112 H11H 109.5 . . ?
Si16 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 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 N1 C31 C32 172.1(2) . . . . ?
Al1 N1 C35 C34 -173.2(3) . . . . ?
Al2 N2 C52 C53 -170.9(2) . . . . ?
Al2 N2 C56 C55 170.6(2) . . . . ?
Al3 N3 C73 C74 178.8(3) . . . . ?
Al3 N3 C77 C76 179.7(3) . . . . ?
Al4 N4 C94 C95 171.8(3) . . . . ?
Al4 N4 C98 C97 -170.6(2) . . . . ?
N1 C31 C32 C33 1.1(4) . . . . ?
N2 C52 C53 C54 -0.3(4) . . . . ?
N3 C73 C74 C75 1.6(6) . . . . ?
N4 C94 C95 C96 -2.5(6) . . . . ?
C1 C2 C3 C4 -131.4(2) . . . . ?
C1 C2 C3 C17 104.7(3) . . . . ?
C1 C2 C11 C10 179.1(2) . . . . ?
C1 C2 C11 C12 0.8(4) . . . . ?
C1 C29 C30 Al1 179.7(2) . . . . ?
C2 C1 C14 C13 1.9(4) . . . . ?
C2 C1 C29 C30 148.4(3) . . . . ?
C2 C3 C4 C5 135.6(2) . . . . ?
C2 C3 C4 C9 -46.7(3) . . . . ?
C2 C3 C17 C16 120.6(2) . . . . ?
C2 C3 C17 C18 -1.2(3) . . . . ?
C2 C11 C12 C13 1.1(4) . . . . ?
C3 C2 C11 C10 3.8(3) . . . . ?
C3 C2 C11 C12 -174.5(2) . . . . ?
C3 C4 C5 C6 178.3(2) . . . . ?
C3 C4 C9 C8 -178.6(2) . . . . ?
C3 C4 C9 C10 1.4(3) . . . . ?
C3 C17 C18 C19 -107.6(3) . . . . ?
C3 C17 C18 C23 75.9(3) . . . . ?
C4 C3 C17 C16 -2.2(2) . . . . ?
C4 C3 C17 C18 -124.0(2) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C4 C9 C10 C11 45.8(3) . . . . ?
C4 C9 C10 C24 -78.3(3) . . . . ?
C5 C4 C9 C8 -0.7(4) . . . . ?
C5 C4 C9 C10 179.2(2) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C6 C7 C8 C50 -178.0(2) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 C10 -179.9(2) . . . . ?
C7 C8 C50 C51 -42.3(4) . . . . ?
C8 C9 C10 C11 -134.3(2) . . . . ?
C8 C9 C10 C24 101.7(3) . . . . ?
C8 C50 C51 Al2 179.2(2) . . . . ?
C9 C4 C5 C6 0.6(4) . . . . ?
C9 C8 C50 C51 139.1(3) . . . . ?
C9 C10 C11 C2 -48.8(3) . . . . ?
C9 C10 C11 C12 129.5(2) . . . . ?
C9 C10 C24 C23 120.0(2) . . . . ?
C9 C10 C24 C25 -2.2(2) . . . . ?
C10 C11 C12 C13 -177.1(2) . . . . ?
C10 C24 C25 C16 79.7(3) . . . . ?
C10 C24 C25 C26 -98.3(3) . . . . ?
C11 C2 C3 C4 43.6(3) . . . . ?
C11 C2 C3 C17 -80.3(3) . . . . ?
C11 C10 C24 C23 -1.6(3) . . . . ?
C11 C10 C24 C25 -123.7(2) . . . . ?
C11 C12 C13 C14 -1.5(4) . . . . ?
C12 C13 C14 C1 0.0(4) . . . . ?
C14 C1 C2 C3 172.5(2) . . . . ?
C14 C1 C2 C11 -2.3(4) . . . . ?
C14 C1 C29 C30 -33.5(4) . . . . ?
C15 C16 C17 C3 101.9(3) . . . . ?
C15 C16 C17 C18 -133.9(2) . . . . ?
C15 C16 C25 C24 -179.0(2) . . . . ?
C15 C16 C25 C26 -1.0(4) . . . . ?
C15 C71 C72 Al3 -176.0(2) . . . . ?
C16 C15 C28 C27 0.3(4) . . . . ?
C16 C15 C71 C72 -162.1(3) . . . . ?
C16 C17 C18 C19 127.8(2) . . . . ?
C16 C17 C18 C23 -48.7(3) . . . . ?
C16 C25 C26 C27 -0.1(4) . . . . ?
C17 C3 C4 C5 -98.6(3) . . . . ?
C17 C3 C4 C9 79.1(2) . . . . ?
C17 C16 C25 C24 0.2(3) . . . . ?
C17 C16 C25 C26 178.1(2) . . . . ?
C17 C18 C19 C20 -175.8(2) . . . . ?
C17 C18 C23 C22 177.2(2) . . . . ?
C17 C18 C23 C24 2.4(3) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C18 C23 C24 C10 -78.9(3) . . . . ?
C18 C23 C24 C25 44.7(3) . . . . ?
C19 C18 C23 C22 0.6(4) . . . . ?
C19 C18 C23 C24 -174.2(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C20 C21 C22 C92 -179.5(3) . . . . ?
C21 C22 C23 C18 -1.5(4) . . . . ?
C21 C22 C23 C24 172.8(2) . . . . ?
C21 C22 C92 C93 -41.6(4) . . . . ?
C22 C23 C24 C10 106.5(3) . . . . ?
C22 C23 C24 C25 -129.9(2) . . . . ?
C22 C92 C93 Al4 -177.66(19) . . . . ?
C23 C18 C19 C20 0.6(4) . . . . ?
C23 C22 C92 C93 137.6(3) . . . . ?
C23 C24 C25 C16 -46.2(3) . . . . ?
C23 C24 C25 C26 135.8(2) . . . . ?
C24 C10 C11 C2 75.2(3) . . . . ?
C24 C10 C11 C12 -106.5(3) . . . . ?
C24 C25 C26 C27 177.8(2) . . . . ?
C25 C16 C17 C3 -77.2(3) . . . . ?
C25 C16 C17 C18 47.0(3) . . . . ?
C25 C26 C27 C28 1.3(4) . . . . ?
C26 C27 C28 C15 -1.5(4) . . . . ?
C28 C15 C16 C17 -178.1(2) . . . . ?
C28 C15 C16 C25 0.9(4) . . . . ?
C28 C15 C71 C72 19.8(4) . . . . ?
C29 C1 C2 C3 -9.3(4) . . . . ?
C29 C1 C2 C11 175.9(2) . . . . ?
C29 C1 C14 C13 -176.3(2) . . . . ?
C31 N1 C35 C34 -2.6(5) . . . . ?
C31 C32 C33 C34 -3.1(5) . . . . ?
C32 C33 C34 C35 2.3(6) . . . . ?
C33 C34 C35 N1 0.7(7) . . . . ?
C35 N1 C31 C32 1.8(4) . . . . ?
C37 Si1 C36 Si2 43.26(19) . . . . ?
C37 Si1 C36 Al1 178.63(15) . . . . ?
C38 Si1 C36 Si2 160.83(15) . . . . ?
C38 Si1 C36 Al1 -63.81(19) . . . . ?
C39 Si1 C36 Si2 -76.38(17) . . . . ?
C39 Si1 C36 Al1 58.98(18) . . . . ?
C40 Si2 C36 Si1 47.31(17) . . . . ?
C40 Si2 C36 Al1 -92.22(14) . . . . ?
C41 Si2 C36 Si1 169.37(13) . . . . ?
C41 Si2 C36 Al1 29.85(16) . . . . ?
C42 Si2 C36 Si1 -72.80(17) . . . . ?
C42 Si2 C36 Al1 147.68(14) . . . . ?
C44 Si3 C43 Si4 29.1(2) . . . . ?
C44 Si3 C43 Al1 -122.83(18) . . . . ?
C45 Si3 C43 Si4 -92.35(18) . . . . ?
C45 Si3 C43 Al1 115.75(17) . . . . ?
C46 Si3 C43 Si4 149.32(14) . . . . ?
C46 Si3 C43 Al1 -2.6(2) . . . . ?
C47 Si4 C43 Si3 -76.56(18) . . . . ?
C47 Si4 C43 Al1 74.96(18) . . . . ?
C48 Si4 C43 Si3 162.65(14) . . . . ?
C48 Si4 C43 Al1 -45.84(19) . . . . ?
C49 Si4 C43 Si3 46.81(19) . . . . ?
C49 Si4 C43 Al1 -161.68(15) . . . . ?
C50 C8 C9 C4 178.7(2) . . . . ?
C50 C8 C9 C10 -1.2(4) . . . . ?
C52 N2 C56 C55 -2.0(4) . . . . ?
C52 C53 C54 C55 -1.4(5) . . . . ?
C53 C54 C55 C56 1.4(4) . . . . ?
C54 C55 C56 N2 0.4(4) . . . . ?
C56 N2 C52 C53 1.9(4) . . . . ?
C58 Si5 C57 Si6 151.64(19) . . . . ?
C58 Si5 C57 Al2 -67.8(2) . . . . ?
C59 Si5 C57 Si6 -86.9(2) . . . . ?
C59 Si5 C57 Al2 53.6(2) . . . . ?
C60 Si5 C57 Si6 34.3(3) . . . . ?
C60 Si5 C57 Al2 174.8(2) . . . . ?
C61 Si6 C57 Si5 57.1(2) . . . . ?
C61 Si6 C57 Al2 -83.3(2) . . . . ?
C62 Si6 C57 Si5 -66.0(2) . . . . ?
C62 Si6 C57 Al2 153.6(2) . . . . ?
C63 Si6 C57 Si5 176.88(18) . . . . ?
C63 Si6 C57 Al2 36.5(2) . . . . ?
C65 Si7 C64 Si8 86.32(19) . . . . ?
C65 Si7 C64 Al2 -43.6(2) . . . . ?
C66 Si7 C64 Si8 -34.91(18) . . . . ?
C66 Si7 C64 Al2 -164.80(14) . . . . ?
C67 Si7 C64 Si8 -151.71(15) . . . . ?
C67 Si7 C64 Al2 78.40(17) . . . . ?
C68 Si8 C64 Si7 -48.97(17) . . . . ?
C68 Si8 C64 Al2 79.30(17) . . . . ?
C69 Si8 C64 Si7 -168.78(12) . . . . ?
C69 Si8 C64 Al2 -40.51(17) . . . . ?
C70 Si8 C64 Si7 73.08(16) . . . . ?
C70 Si8 C64 Al2 -158.65(14) . . . . ?
C71 C15 C16 C17 3.7(4) . . . . ?
C71 C15 C16 C25 -177.2(2) . . . . ?
C71 C15 C28 C27 178.5(3) . . . . ?
C73 N3 C77 C76 -0.5(5) . . . . ?
C73 C74 C75 C76 -0.7(6) . . . . ?
C74 C75 C76 C77 -0.7(6) . . . . ?
C75 C76 C77 N3 1.3(5) . . . . ?
C77 N3 C73 C74 -1.0(5) . . . . ?
C79 Si10 C78 Si9 84.5(2) . . . . ?
C79 Si10 C78 Al3 -57.1(3) . . . . ?
C80 Si10 C78 Si9 -38.7(2) . . . . ?
C80 Si10 C78 Al3 179.70(17) . . . . ?
C81 Si10 C78 Si9 -155.35(17) . . . . ?
C81 Si10 C78 Al3 63.1(2) . . . . ?
C82 Si9 C78 Si10 85.0(3) . . . . ?
C82 Si9 C78 Al3 -131.8(2) . . . . ?
C83 Si9 C78 Si10 -156.56(16) . . . . ?
C83 Si9 C78 Al3 -13.3(2) . . . . ?
C84 Si9 C78 Si10 -36.9(2) . . . . ?
C84 Si9 C78 Al3 106.4(2) . . . . ?
C86 Si12 C85 Si11 161.15(16) . . . . ?
C86 Si12 C85 Al3 -67.29(19) . . . . ?
C87 Si12 C85 Si11 43.1(2) . . . . ?
C87 Si12 C85 Al3 174.7(2) . . . . ?
C88 Si12 C85 Si11 -77.3(2) . . . . ?
C88 Si12 C85 Al3 54.3(2) . . . . ?
C89 Si11 C85 Si12 -84.2(2) . . . . ?
C89 Si11 C85 Al3 141.74(19) . . . . ?
C90 Si11 C85 Si12 39.2(3) . . . . ?
C90 Si11 C85 Al3 -94.8(2) . . . . ?
C91 Si11 C85 Si12 155.49(16) . . . . ?
C91 Si11 C85 Al3 21.5(2) . . . . ?
C92 C22 C23 C18 179.3(2) . . . . ?
C92 C22 C23 C24 -6.4(4) . . . . ?
C94 N4 C98 C97 1.5(5) . . . . ?
C94 C95 C96 C97 3.5(5) . . . . ?
C95 C96 C97 C98 -2.0(5) . . . . ?
C96 C97 C98 N4 -0.5(5) . . . . ?
C98 N4 C94 C95 0.0(5) . . . . ?
C100 Si13 C99 Si14 -46.3(2) . . . . ?
C100 Si13 C99 Al4 86.58(18) . . . . ?
C101 Si13 C99 Si14 76.1(2) . . . . ?
C101 Si13 C99 Al4 -150.95(16) . . . . ?
C102 Si13 C99 Si14 -165.09(13) . . . . ?
C102 Si13 C99 Al4 -32.17(18) . . . . ?
C103 Si14 C99 Si13 -39.5(2) . . . . ?
C103 Si14 C99 Al4 -168.44(18) . . . . ?
C104 Si14 C99 Si13 81.9(2) . . . . ?
C104 Si14 C99 Al4 -47.1(2) . . . . ?
C105 Si14 C99 Si13 -157.8(2) . . . . ?
C105 Si14 C99 Al4 73.3(2) . . . . ?
C107 Si15 C106 Si16 158.70(17) . . . . ?
C107 Si15 C106 Al4 14.7(2) . . . . ?
C108 Si15 C106 Si16 -81.0(2) . . . . ?
C108 Si15 C106 Al4 135.0(2) . . . . ?
C109 Si15 C106 Si16 40.29(19) . . . . ?
C109 Si15 C106 Al4 -103.70(17) . . . . ?
C110 Si16 C106 Si15 -84.06(17) . . . . ?
C110 Si16 C106 Al4 59.19(18) . . . . ?
C111 Si16 C106 Si15 38.61(18) . . . . ?
C111 Si16 C106 Al4 -178.14(14) . . . . ?
C112 Si16 C106 Si15 154.21(15) . . . . ?
C112 Si16 C106 Al4 -62.54(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 0.000 0.000 0.000 562.4 78.6 '1 benzene'
2 -0.059 -0.017 0.288 20.6 0.0 ?
3 0.059 0.017 0.712 20.6 0.0 ?
4 0.000 0.500 0.500 562.4 78.6 '1 benzene'
5 0.059 0.483 0.212 20.6 0.0 ?
6 -0.059 0.517 0.788 20.6 0.0 ?
7 0.500 -0.596 0.250 873.7 125.0 '1.5 benzene'
8 0.500 0.288 0.750 873.7 124.6 '1.5 benzene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.450
_oxdiff_exptl_absorpt_empirical_full_min 0.716
####################################################################### 
# 
# 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_anti-9xPyz2
_database_code_depnum_ccdc_archive 'CCDC 2180919'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;


# was aders39_mo_100k

_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H184 Al4 N4 Si16, 10(C6 H6)'
_chemical_formula_sum            'C160 H244 Al4 N4 Si16'
_chemical_formula_weight         2780.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C157H184Al4N4Si16
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.7845(3)
_cell_length_b                   22.9127(5)
_cell_length_c                   26.7425(5)
_cell_angle_alpha                111.110(2)
_cell_angle_beta                 103.729(2)
_cell_angle_gamma                96.176(2)
_cell_volume                     8563.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    52975
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.6070
_cell_measurement_theta_min      1.6960
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1842
0 -1 0 0.1842
0 0 -1 0.2295
0 0 1 0.2295
-1 0 0 0.0843
1 0 0 0.0843

_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.17
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0194 0.9742 0.0663 -0.0202 -0.0273 0.0035
-0.0194 -0.9742 -0.0663 0.0202 0.0273 -0.0035
-0.0076 0.0344 -1.0110 0.0289 -0.0061 -0.0037
0.0076 -0.0344 1.0110 -0.0289 0.0061 0.0037
-0.9901 0.0545 -0.0335 0.0210 0.0027 0.0417
0.9901 -0.0545 0.0335 -0.0210 -0.0027 -0.0417

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            179787
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.321
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  99.00   1.00   72.00    --   26.19  19.00 -30.00  112
  2  ω    -46.00  44.00   1.00   72.00    --   26.19 -38.00 150.00   90
  3  ω     17.00  79.00   1.00   72.00    --   26.19-118.00 -53.00   62
  4  ω     -4.00  42.00   1.00   72.00    --   26.19  77.00 150.00   46
  5  ω     -4.00  42.00   1.00   72.00    --   26.19  77.00   0.00   46
  6  ω    -21.00  44.00   1.00   72.00    --   26.19 -57.00   0.00   65
  7  ω      5.00  80.00   1.00   72.00    --   26.19  57.00  60.00   75
  8  ω     -4.00  34.00   1.00   72.00    --   26.19  77.00 -60.00   38
  9  ω      9.00  81.00   1.00   72.00    --   26.19  57.00-150.00   72
 10  ω    -12.00  68.00   1.00   72.00    --   26.19 -99.00 120.00   80
 11  ω      3.00  32.00   1.00   72.00    --   26.19  77.00  90.00   29
 12  ω    -47.00  92.00   1.00   72.00    --   26.19   0.00-150.00  139
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212578000
_diffrn_orient_matrix_UB_12      -0.0183266000
_diffrn_orient_matrix_UB_13      -0.0290394000
_diffrn_orient_matrix_UB_21      -0.0044463000
_diffrn_orient_matrix_UB_22      -0.0282975000
_diffrn_orient_matrix_UB_23      0.0051359000
_diffrn_orient_matrix_UB_31      -0.0420699000
_diffrn_orient_matrix_UB_32      0.0041086000
_diffrn_orient_matrix_UB_33      0.0041544000
_diffrn_oxdiff_digest_frames     
;
01d30368ded648226537352b48e682f6d7008582449
;
_diffrn_oxdiff_digest_hkl        
;
01b84260c3529fc2e8f0b8d7b274bf59c0ff4e
;
_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                40002
_reflns_number_total             55632
_reflns_odcompleteness_completeness 99.94
_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 1.171.41.119a (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         0.703
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1705
_refine_ls_number_reflns         55632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+10.3055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C24(H24), C33(H33), C40(H40), C49(H49), C56(H56),
 C63(H63), C70(H70), C79(H79), C86(H86)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C31(H31), C32(H32), C51(H51), C52(H52), C53(H53), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C77(H77), C78(H78), C93(H93), C94(H94), C95(H95),
 C96(H96), C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C106(H106), C107(H107), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C127(H127), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C133(H133), C134(H134), C135(H135), C136(H136), C137(H137), C138(H138),
 C139(H139), C140(H140), C141(H141), C142(H142), C143(H143), C144(H144),
 C145(H145), C146(H146), C147(H147), C148(H148), C149(H149), C150(H150),
 C151(H151), C152(H152), C153(H153), C154(H154), C155(H155), C156(H156),
 C157(H157), C158(H158), C159(H159), C160(H160)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,
 H84B,H84C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C)
;
_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 0.32107(4) 0.64604(3) 0.94298(3) 0.02316(12) Uani 1 1 d . . . . .
Si2 Si 0.17137(4) 0.71979(3) 0.91586(3) 0.02479(12) Uani 1 1 d . . . . .
Si3 Si 0.21664(4) 0.70625(3) 0.72289(3) 0.02631(13) Uani 1 1 d . . . . .
Si4 Si 0.30153(4) 0.83712(3) 0.82698(3) 0.02692(13) Uani 1 1 d . . . . .
Si5 Si 0.49204(5) 0.15828(4) 0.73386(3) 0.02986(14) Uani 1 1 d . . . . .
Si6 Si 0.64291(5) 0.10450(3) 0.79186(3) 0.02968(14) Uani 1 1 d . . . . .
Si7 Si 0.90952(4) 0.28772(3) 0.82201(3) 0.02612(13) Uani 1 1 d . . . . .
Si8 Si 0.86938(5) 0.15889(4) 0.71314(3) 0.02927(14) Uani 1 1 d . . . . .
Si9 Si 0.82368(4) 0.85207(3) 0.83019(3) 0.02248(12) Uani 1 1 d . . . . .
Si10 Si 0.72447(4) 0.93868(3) 0.90907(3) 0.02207(11) Uani 1 1 d . . . . .
Si11 Si 0.92660(4) 0.88296(3) 1.04132(2) 0.02232(12) Uani 1 1 d . . . . .
Si12 Si 0.79591(4) 0.76288(3) 1.02940(2) 0.02170(11) Uani 1 1 d . . . . .
Si13 Si 0.76131(4) 0.35744(3) 0.50718(3) 0.02413(12) Uani 1 1 d . . . . .
Si14 Si 0.77440(4) 0.21596(3) 0.49268(3) 0.02723(13) Uani 1 1 d . . . . .
Si15 Si 0.47408(5) 0.17772(4) 0.37727(3) 0.03503(16) Uani 1 1 d . . . . .
Si16 Si 0.37624(4) 0.19728(3) 0.46936(3) 0.02670(13) Uani 1 1 d . . . . .
Al1 Al 0.30861(4) 0.69860(3) 0.84313(3) 0.01835(12) Uani 1 1 d . . . . .
Al2 Al 0.70134(4) 0.21472(3) 0.75420(3) 0.02070(12) Uani 1 1 d . . . . .
Al3 Al 0.77332(4) 0.80982(3) 0.92635(3) 0.01786(12) Uani 1 1 d . . . . .
Al4 Al 0.58575(4) 0.26343(3) 0.50475(3) 0.01891(12) Uani 1 1 d . . . . .
N1 N 0.44732(11) 0.73719(8) 0.86783(7) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.63229(11) 0.78309(8) 0.90133(7) 0.0185(3) Uani 1 1 d . . . . .
N3 N 0.67272(12) 0.22370(9) 0.67621(7) 0.0209(3) Uani 1 1 d . . . . .
N4 N 0.62322(12) 0.24305(9) 0.57677(7) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.37179(14) 0.51356(10) 0.75180(9) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.45410(13) 0.49505(10) 0.75927(9) 0.0197(4) Uani 1 1 d . . . . .
C3 C 0.54010(13) 0.53965(10) 0.80040(9) 0.0195(4) Uani 1 1 d . . . . .
H3 H 0.524655 0.576572 0.828004 0.023 Uiso 1 1 calc R . . . .
C4 C 0.58881(14) 0.50383(10) 0.83224(9) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.62449(15) 0.52953(11) 0.89010(9) 0.0233(4) Uani 1 1 d . . . . .
H5 H 0.618722 0.571263 0.911723 0.028 Uiso 1 1 calc R . . . .
C6 C 0.66888(16) 0.49437(11) 0.91679(9) 0.0260(4) Uani 1 1 d . . . . .
H6 H 0.691640 0.511727 0.956585 0.031 Uiso 1 1 calc R . . . .
C7 C 0.67993(15) 0.43397(11) 0.88532(9) 0.0250(4) Uani 1 1 d . . . . .
H7 H 0.712169 0.410993 0.903692 0.030 Uiso 1 1 calc R . . . .
C8 C 0.64391(14) 0.40682(10) 0.82682(9) 0.0210(4) Uani 1 1 d . . . . .
C9 C 0.59630(13) 0.44172(10) 0.80099(8) 0.0193(4) Uani 1 1 d . . . . .
C10 C 0.55405(14) 0.41738(10) 0.73850(8) 0.0197(4) Uani 1 1 d . . . . .
H10 H 0.546214 0.369728 0.722263 0.024 Uiso 1 1 calc R . . . .
C11 C 0.46225(14) 0.43327(10) 0.72779(9) 0.0204(4) Uani 1 1 d . . . . .
C12 C 0.38594(15) 0.38838(10) 0.68972(9) 0.0232(4) Uani 1 1 d . . . . .
H12 H 0.390310 0.346344 0.667830 0.028 Uiso 1 1 calc R . . . .
C13 C 0.30333(15) 0.40547(11) 0.68395(9) 0.0255(4) Uani 1 1 d . . . . .
H13 H 0.251263 0.374524 0.658531 0.031 Uiso 1 1 calc R . . . .
C14 C 0.29576(14) 0.46671(11) 0.71459(9) 0.0233(4) Uani 1 1 d . . . . .
H14 H 0.238592 0.477194 0.710434 0.028 Uiso 1 1 calc R . . . .
C15 C 0.36933(14) 0.58138(10) 0.78139(9) 0.0219(4) Uani 1 1 d . . . . .
H15 H 0.423280 0.611133 0.790853 0.026 Uiso 1 1 calc R . . . .
C16 C 0.30284(14) 0.60734(10) 0.79690(9) 0.0216(4) Uani 1 1 d . . . . .
H16 H 0.246537 0.578964 0.784417 0.026 Uiso 1 1 calc R . . . .
C17 C 0.28791(13) 0.70864(10) 0.91683(8) 0.0195(4) Uani 1 1 d . . . . .
H17 H 0.328204 0.750033 0.945026 0.023 Uiso 1 1 calc R . . . .
C18 C 0.3374(2) 0.67087(13) 1.02031(11) 0.0369(6) Uani 1 1 d . . . . .
H18A H 0.387985 0.707478 1.041469 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.349536 0.635074 1.030755 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.283298 0.682986 1.029022 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.43048(16) 0.62607(13) 0.93453(11) 0.0315(5) Uani 1 1 d . . . . .
H19A H 0.429166 0.613961 0.895231 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.440539 0.590319 0.945467 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.478845 0.663520 0.958488 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.23405(18) 0.56978(12) 0.90567(12) 0.0354(5) Uani 1 1 d . . . . .
H20A H 0.177067 0.578007 0.912080 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.252477 0.537943 0.920086 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.227105 0.553510 0.865322 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.13197(18) 0.70797(14) 0.97332(12) 0.0360(6) Uani 1 1 d . . . . .
H21A H 0.134650 0.664679 0.971302 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.070323 0.713625 0.968716 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.170394 0.739465 1.009870 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.08796(17) 0.66259(15) 0.84824(11) 0.0388(6) Uani 1 1 d . . . . .
H22A H 0.107108 0.664940 0.816617 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.029499 0.673984 0.846108 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.083641 0.618930 0.846655 0.058 Uiso 1 1 calc GR . . . .
C23 C 0.16492(18) 0.80428(13) 0.92527(12) 0.0348(5) Uani 1 1 d . . . . .
H23A H 0.200800 0.833703 0.963310 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.102659 0.808655 0.919612 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.187944 0.814584 0.897805 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.25484(14) 0.74893(11) 0.80133(9) 0.0213(4) Uani 1 1 d . . . . .
H24 H 0.196302 0.749459 0.809591 0.026 Uiso 1 1 calc R . . . .
C25 C 0.31137(18) 0.68723(17) 0.69284(11) 0.0409(6) Uani 1 1 d . . . . .
H25A H 0.355892 0.726708 0.705014 0.061 Uiso 1 1 calc GR . . . .
H25B H 0.288616 0.667987 0.651748 0.061 Uiso 1 1 calc GR . . . .
H25C H 0.339013 0.657085 0.706068 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.13535(18) 0.62859(13) 0.69839(11) 0.0357(5) Uani 1 1 d . . . . .
H26A H 0.163639 0.600364 0.714024 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.117168 0.608014 0.657299 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.082745 0.636765 0.711050 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.15400(18) 0.75313(15) 0.68777(11) 0.0368(6) Uani 1 1 d . . . . .
H27A H 0.103636 0.762958 0.702473 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.131662 0.727779 0.647172 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.194020 0.793110 0.695340 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.37391(18) 0.85630(15) 0.78630(13) 0.0409(6) Uani 1 1 d . . . . .
H28A H 0.421849 0.832464 0.786925 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.399889 0.902331 0.803303 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.337879 0.844125 0.747376 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.20949(19) 0.88246(13) 0.82293(12) 0.0369(6) Uani 1 1 d . . . . .
H29A H 0.167968 0.863543 0.784803 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.235043 0.927337 0.832256 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.177476 0.880145 0.849620 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.37363(19) 0.87329(12) 0.90242(11) 0.0368(6) Uani 1 1 d . . . . .
H30A H 0.351395 0.850707 0.923203 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.371664 0.918641 0.919319 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.435296 0.869308 0.903946 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.66032(15) 0.34538(11) 0.79123(9) 0.0230(4) Uani 1 1 d . . . . .
H31 H 0.658332 0.340778 0.754191 0.028 Uiso 1 1 calc R . . . .
C32 C 0.67751(15) 0.29540(10) 0.80334(9) 0.0229(4) Uani 1 1 d . . . . .
H32 H 0.678425 0.298976 0.839986 0.028 Uiso 1 1 calc R . . . .
C33 C 0.60640(16) 0.13994(11) 0.73906(9) 0.0249(4) Uani 1 1 d . . . . .
H33 H 0.602717 0.106716 0.701594 0.030 Uiso 1 1 calc R . . . .
C34 C 0.4027(2) 0.08262(17) 0.69474(14) 0.0501(8) Uani 1 1 d . . . . .
H34A H 0.407065 0.061098 0.656730 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.343842 0.093320 0.692542 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.410794 0.054130 0.714604 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.46175(18) 0.20925(16) 0.69360(12) 0.0393(6) Uani 1 1 d . . . . .
H35A H 0.509410 0.247526 0.708010 0.059 Uiso 1 1 calc GR . . . .
H35B H 0.405821 0.222069 0.698062 0.059 Uiso 1 1 calc GR . . . .
H35C H 0.454234 0.184743 0.653732 0.059 Uiso 1 1 calc GR . . . .
C36 C 0.47771(19) 0.20166(15) 0.80435(11) 0.0384(6) Uani 1 1 d . . . . .
H36A H 0.488502 0.175920 0.826675 0.058 Uiso 1 1 calc GR . . . .
H36B H 0.416759 0.208870 0.799706 0.058 Uiso 1 1 calc GR . . . .
H36C H 0.520341 0.242943 0.823626 0.058 Uiso 1 1 calc GR . . . .
C37 C 0.69638(19) 0.16906(12) 0.86391(10) 0.0334(5) Uani 1 1 d . . . . .
H37A H 0.750602 0.194632 0.864261 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.711858 0.149557 0.891082 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.654602 0.196705 0.874029 0.050 Uiso 1 1 calc GR . . . .
C38 C 0.7270(2) 0.05510(14) 0.77399(13) 0.0472(7) Uani 1 1 d . . . . .
H38A H 0.701605 0.021531 0.736047 0.071 Uiso 1 1 calc GR . . . .
H38B H 0.742916 0.035391 0.800967 0.071 Uiso 1 1 calc GR . . . .
H38C H 0.780595 0.082530 0.775607 0.071 Uiso 1 1 calc GR . . . .
C39 C 0.5509(2) 0.04914(14) 0.79683(12) 0.0442(7) Uani 1 1 d . . . . .
H39A H 0.505146 0.072568 0.807474 0.066 Uiso 1 1 calc GR . . . .
H39B H 0.575515 0.032944 0.825245 0.066 Uiso 1 1 calc GR . . . .
H39C H 0.524049 0.013131 0.760360 0.066 Uiso 1 1 calc GR . . . .
C40 C 0.83003(15) 0.21032(11) 0.77130(9) 0.0240(4) Uani 1 1 d . . . . .
H40 H 0.833199 0.185014 0.795092 0.029 Uiso 1 1 calc R . . . .
C41 C 0.90139(16) 0.35562(13) 0.79859(11) 0.0312(5) Uani 1 1 d . . . . .
H41A H 0.911372 0.343390 0.761710 0.047 Uiso 1 1 calc GR . . . .
H41B H 0.946660 0.393575 0.825826 0.047 Uiso 1 1 calc GR . . . .
H41C H 0.841906 0.365273 0.796040 0.047 Uiso 1 1 calc GR . . . .
C42 C 0.89070(18) 0.31405(13) 0.89274(10) 0.0338(5) Uani 1 1 d . . . . .
H42A H 0.830242 0.321981 0.889456 0.051 Uiso 1 1 calc GR . . . .
H42B H 0.934345 0.353477 0.918728 0.051 Uiso 1 1 calc GR . . . .
H42C H 0.897662 0.280448 0.907011 0.051 Uiso 1 1 calc GR . . . .
C43 C 1.02965(17) 0.28096(15) 0.83549(12) 0.0377(6) Uani 1 1 d . . . . .
H43A H 1.037645 0.245797 0.847605 0.056 Uiso 1 1 calc GR . . . .
H43B H 1.067446 0.321133 0.864949 0.056 Uiso 1 1 calc GR . . . .
H43C H 1.046525 0.272407 0.800945 0.056 Uiso 1 1 calc GR . . . .
C44 C 0.95182(19) 0.11471(15) 0.73804(12) 0.0383(6) Uani 1 1 d . . . . .
H44A H 1.004586 0.145535 0.766697 0.057 Uiso 1 1 calc GR . . . .
H44B H 0.969551 0.087279 0.706290 0.057 Uiso 1 1 calc GR . . . .
H44C H 0.924399 0.088242 0.754131 0.057 Uiso 1 1 calc GR . . . .
C45 C 0.7766(2) 0.09465(15) 0.65475(11) 0.0413(6) Uani 1 1 d . . . . .
H45A H 0.735561 0.077166 0.670716 0.062 Uiso 1 1 calc GR . . . .
H45B H 0.801764 0.060354 0.633061 0.062 Uiso 1 1 calc GR . . . .
H45C H 0.744079 0.112990 0.630078 0.062 Uiso 1 1 calc GR . . . .
C46 C 0.9226(2) 0.20677(16) 0.68012(12) 0.0434(7) Uani 1 1 d . . . . .
H46A H 0.881486 0.231912 0.668604 0.065 Uiso 1 1 calc GR . . . .
H46B H 0.935896 0.177669 0.647166 0.065 Uiso 1 1 calc GR . . . .
H46C H 0.977995 0.235664 0.707379 0.065 Uiso 1 1 calc GR . . . .
C47 C 0.76072(13) 0.60605(10) 0.82600(9) 0.0195(4) Uani 1 1 d . . . . .
C48 C 0.69028(13) 0.55798(10) 0.78374(8) 0.0191(4) Uani 1 1 d . . . . .
C49 C 0.59616(13) 0.56721(10) 0.76756(8) 0.0187(4) Uani 1 1 d . . . . .
H49 H 0.598258 0.614223 0.780388 0.022 Uiso 1 1 calc R . . . .
C50 C 0.55785(13) 0.53684(10) 0.70399(9) 0.0196(4) Uani 1 1 d . . . . .
C51 C 0.51332(14) 0.56788(11) 0.67317(9) 0.0238(4) Uani 1 1 d . . . . .
H51 H 0.504253 0.609555 0.691944 0.029 Uiso 1 1 calc R . . . .
C52 C 0.48202(15) 0.53797(11) 0.61487(10) 0.0269(4) Uani 1 1 d . . . . .
H52 H 0.452713 0.559704 0.593951 0.032 Uiso 1 1 calc R . . . .
C53 C 0.49336(15) 0.47639(11) 0.58700(9) 0.0257(4) Uani 1 1 d . . . . .
H53 H 0.471128 0.456327 0.547208 0.031 Uiso 1 1 calc R . . . .
C54 C 0.53713(14) 0.44372(10) 0.61692(9) 0.0210(4) Uani 1 1 d . . . . .
C55 C 0.57127(13) 0.47570(10) 0.67530(9) 0.0195(4) Uani 1 1 d . . . . .
C56 C 0.62145(13) 0.44641(10) 0.71230(8) 0.0187(4) Uani 1 1 d . . . . .
H56 H 0.643249 0.410268 0.688270 0.022 Uiso 1 1 calc R . . . .
C57 C 0.70243(14) 0.49655(10) 0.75551(8) 0.0194(4) Uani 1 1 d . . . . .
C58 C 0.78725(14) 0.48346(10) 0.76787(9) 0.0211(4) Uani 1 1 d . . . . .
H58 H 0.796669 0.442159 0.748249 0.025 Uiso 1 1 calc R . . . .
C59 C 0.85845(14) 0.53106(11) 0.80912(9) 0.0240(4) Uani 1 1 d . . . . .
H59 H 0.916281 0.522040 0.817373 0.029 Uiso 1 1 calc R . . . .
C60 C 0.84522(14) 0.59142(10) 0.83811(9) 0.0225(4) Uani 1 1 d . . . . .
H60 H 0.893966 0.623209 0.866487 0.027 Uiso 1 1 calc R . . . .
C61 C 0.74312(14) 0.66877(10) 0.85810(9) 0.0204(4) Uani 1 1 d . . . . .
H61 H 0.684439 0.668139 0.861382 0.024 Uiso 1 1 calc R . . . .
C62 C 0.79888(14) 0.72640(10) 0.88319(9) 0.0215(4) Uani 1 1 d . . . . .
H62 H 0.857602 0.727436 0.879936 0.026 Uiso 1 1 calc R . . . .
C63 C 0.79676(14) 0.87860(10) 0.89881(9) 0.0199(4) Uani 1 1 d . . . . .
H63 H 0.855701 0.904745 0.926106 0.024 Uiso 1 1 calc R . . . .
C64 C 0.93278(17) 0.82540(13) 0.83697(11) 0.0316(5) Uani 1 1 d . . . . .
H64A H 0.980624 0.860766 0.865621 0.047 Uiso 1 1 calc GR . . . .
H64B H 0.945596 0.812544 0.800867 0.047 Uiso 1 1 calc GR . . . .
H64C H 0.929040 0.788981 0.847955 0.047 Uiso 1 1 calc GR . . . .
C65 C 0.73407(16) 0.78520(12) 0.77230(10) 0.0299(5) Uani 1 1 d . . . . .
H65A H 0.734108 0.746047 0.779290 0.045 Uiso 1 1 calc GR . . . .
H65B H 0.745515 0.777907 0.736306 0.045 Uiso 1 1 calc GR . . . .
H65C H 0.675846 0.796760 0.771118 0.045 Uiso 1 1 calc GR . . . .
C66 C 0.83979(17) 0.91762(13) 0.80443(10) 0.0316(5) Uani 1 1 d . . . . .
H66A H 0.784682 0.933560 0.798393 0.047 Uiso 1 1 calc GR . . . .
H66B H 0.854483 0.900721 0.769007 0.047 Uiso 1 1 calc GR . . . .
H66C H 0.888598 0.952702 0.832470 0.047 Uiso 1 1 calc GR . . . .
C67 C 0.62261(16) 0.91394(12) 0.84704(11) 0.0317(5) Uani 1 1 d . . . . .
H67A H 0.640528 0.913337 0.814224 0.048 Uiso 1 1 calc GR . . . .
H67B H 0.583724 0.944474 0.855315 0.048 Uiso 1 1 calc GR . . . .
H67C H 0.590350 0.871089 0.839179 0.048 Uiso 1 1 calc GR . . . .
C68 C 0.78657(17) 1.02003(11) 0.92220(11) 0.0314(5) Uani 1 1 d . . . . .
H68A H 0.836531 1.035426 0.956776 0.047 Uiso 1 1 calc GR . . . .
H68B H 0.746114 1.049872 0.926096 0.047 Uiso 1 1 calc GR . . . .
H68C H 0.809445 1.017215 0.890579 0.047 Uiso 1 1 calc GR . . . .
C69 C 0.68364(18) 0.95265(12) 0.97227(11) 0.0317(5) Uani 1 1 d . . . . .
H69A H 0.639699 0.914785 0.965255 0.048 Uiso 1 1 calc GR . . . .
H69B H 0.655846 0.989895 0.979381 0.048 Uiso 1 1 calc GR . . . .
H69C H 0.734142 0.960528 1.005072 0.048 Uiso 1 1 calc GR . . . .
C70 C 0.80945(13) 0.83341(10) 1.00939(8) 0.0197(4) Uani 1 1 d . . . . .
H70 H 0.769557 0.861405 1.024940 0.024 Uiso 1 1 calc R . . . .
C71 C 0.92860(17) 0.96927(12) 1.05461(11) 0.0319(5) Uani 1 1 d . . . . .
H71A H 0.899913 0.972782 1.019354 0.048 Uiso 1 1 calc GR . . . .
H71B H 0.990584 0.993330 1.069579 0.048 Uiso 1 1 calc GR . . . .
H71C H 0.896362 0.986823 1.081852 0.048 Uiso 1 1 calc GR . . . .
C72 C 0.98971(16) 0.88466(14) 1.11104(10) 0.0329(5) Uani 1 1 d . . . . .
H72A H 0.957024 0.901060 1.138265 0.049 Uiso 1 1 calc GR . . . .
H72B H 1.048975 0.912582 1.124312 0.049 Uiso 1 1 calc GR . . . .
H72C H 0.996064 0.841225 1.106921 0.049 Uiso 1 1 calc GR . . . .
C73 C 0.99500(15) 0.85093(13) 0.99308(10) 0.0294(5) Uani 1 1 d . . . . .
H73A H 0.980475 0.804019 0.977499 0.044 Uiso 1 1 calc GR . . . .
H73B H 1.058562 0.866410 1.014086 0.044 Uiso 1 1 calc GR . . . .
H73C H 0.981699 0.865613 0.962449 0.044 Uiso 1 1 calc GR . . . .
C74 C 0.79651(16) 0.78777(12) 1.10455(10) 0.0278(5) Uani 1 1 d . . . . .
H74A H 0.852996 0.817467 1.129253 0.042 Uiso 1 1 calc GR . . . .
H74B H 0.790080 0.749865 1.113386 0.042 Uiso 1 1 calc GR . . . .
H74C H 0.746778 0.808950 1.110230 0.042 Uiso 1 1 calc GR . . . .
C75 C 0.88241(17) 0.71429(12) 1.01554(10) 0.0303(5) Uani 1 1 d . . . . .
H75A H 0.876003 0.696674 0.975253 0.045 Uiso 1 1 calc GR . . . .
H75B H 0.874431 0.679170 1.027854 0.045 Uiso 1 1 calc GR . . . .
H75C H 0.942021 0.741610 1.036281 0.045 Uiso 1 1 calc GR . . . .
C76 C 0.68509(16) 0.70501(12) 0.99095(10) 0.0286(5) Uani 1 1 d . . . . .
H76A H 0.638133 0.724763 1.004164 0.043 Uiso 1 1 calc GR . . . .
H76B H 0.687157 0.666052 0.998096 0.043 Uiso 1 1 calc GR . . . .
H76C H 0.672258 0.694065 0.950567 0.043 Uiso 1 1 calc GR . . . .
C77 C 0.54717(14) 0.37699(10) 0.58927(9) 0.0220(4) Uani 1 1 d . . . . .
H77 H 0.550945 0.352572 0.611562 0.026 Uiso 1 1 calc R . . . .
C78 C 0.55162(14) 0.34669(11) 0.53728(9) 0.0231(4) Uani 1 1 d . . . . .
H78 H 0.536454 0.367732 0.512653 0.028 Uiso 1 1 calc R . . . .
C79 C 0.70029(14) 0.27323(10) 0.48624(9) 0.0216(4) Uani 1 1 d . . . . .
H79 H 0.677905 0.258641 0.444523 0.026 Uiso 1 1 calc R . . . .
C80 C 0.69187(17) 0.40135(12) 0.47214(11) 0.0312(5) Uani 1 1 d . . . . .
H80A H 0.662874 0.373356 0.432523 0.047 Uiso 1 1 calc GR . . . .
H80B H 0.730200 0.439649 0.474851 0.047 Uiso 1 1 calc GR . . . .
H80C H 0.646264 0.413982 0.490735 0.047 Uiso 1 1 calc GR . . . .
C81 C 0.79531(17) 0.40658(12) 0.58490(10) 0.0318(5) Uani 1 1 d . . . . .
H81A H 0.742061 0.409031 0.597729 0.048 Uiso 1 1 calc GR . . . .
H81B H 0.826465 0.449821 0.593013 0.048 Uiso 1 1 calc GR . . . .
H81C H 0.835119 0.386501 0.604486 0.048 Uiso 1 1 calc GR . . . .
C82 C 0.86510(17) 0.36123(14) 0.48448(12) 0.0363(6) Uani 1 1 d . . . . .
H82A H 0.904856 0.337963 0.500102 0.054 Uiso 1 1 calc GR . . . .
H82B H 0.895706 0.406036 0.498112 0.054 Uiso 1 1 calc GR . . . .
H82C H 0.848812 0.341657 0.443397 0.054 Uiso 1 1 calc GR . . . .
C83 C 0.87002(19) 0.25143(16) 0.55869(12) 0.0405(6) Uani 1 1 d . . . . .
H83A H 0.907712 0.288356 0.558730 0.061 Uiso 1 1 calc GR . . . .
H83B H 0.905333 0.219264 0.560774 0.061 Uiso 1 1 calc GR . . . .
H83C H 0.847146 0.265278 0.591165 0.061 Uiso 1 1 calc GR . . . .
C84 C 0.7149(2) 0.13995(14) 0.49233(16) 0.0480(8) Uani 1 1 d . . . . .
H84A H 0.705365 0.148534 0.529006 0.072 Uiso 1 1 calc GR . . . .
H84B H 0.751206 0.107516 0.484714 0.072 Uiso 1 1 calc GR . . . .
H84C H 0.657122 0.124246 0.463101 0.072 Uiso 1 1 calc GR . . . .
C85 C 0.82291(19) 0.19004(14) 0.43263(12) 0.0372(6) Uani 1 1 d . . . . .
H85A H 0.775126 0.164358 0.397751 0.056 Uiso 1 1 calc GR . . . .
H85B H 0.866660 0.164341 0.439314 0.056 Uiso 1 1 calc GR . . . .
H85C H 0.852316 0.227884 0.429419 0.056 Uiso 1 1 calc GR . . . .
C86 C 0.48412(15) 0.19078(11) 0.45209(9) 0.0230(4) Uani 1 1 d . . . . .
H86 H 0.500338 0.151514 0.456483 0.028 Uiso 1 1 calc R . . . .
C87 C 0.5585(3) 0.13157(18) 0.35225(13) 0.0582(9) Uani 1 1 d . . . . .
H87A H 0.618796 0.155295 0.376296 0.087 Uiso 1 1 calc GR . . . .
H87B H 0.553162 0.125894 0.313427 0.087 Uiso 1 1 calc GR . . . .
H87C H 0.547524 0.089539 0.354014 0.087 Uiso 1 1 calc GR . . . .
C88 C 0.3632(2) 0.1285(2) 0.32564(12) 0.0614(10) Uani 1 1 d . . . . .
H88A H 0.350783 0.087599 0.329222 0.092 Uiso 1 1 calc GR . . . .
H88B H 0.365006 0.120533 0.287404 0.092 Uiso 1 1 calc GR . . . .
H88C H 0.316071 0.151815 0.333443 0.092 Uiso 1 1 calc GR . . . .
C89 C 0.4903(2) 0.25573(17) 0.36841(13) 0.0484(8) Uani 1 1 d . . . . .
H89A H 0.447680 0.280452 0.382232 0.073 Uiso 1 1 calc GR . . . .
H89B H 0.480509 0.247009 0.328575 0.073 Uiso 1 1 calc GR . . . .
H89C H 0.551310 0.280299 0.389818 0.073 Uiso 1 1 calc GR . . . .
C90 C 0.32608(17) 0.25986(14) 0.45093(14) 0.0400(6) Uani 1 1 d . . . . .
H90A H 0.366536 0.301776 0.473214 0.060 Uiso 1 1 calc GR . . . .
H90B H 0.268734 0.260832 0.459018 0.060 Uiso 1 1 calc GR . . . .
H90C H 0.316675 0.249785 0.410904 0.060 Uiso 1 1 calc GR . . . .
C91 C 0.38630(18) 0.21843(15) 0.54570(12) 0.0384(6) Uani 1 1 d . . . . .
H91A H 0.398207 0.181978 0.555155 0.058 Uiso 1 1 calc GR . . . .
H91B H 0.330454 0.228772 0.552761 0.058 Uiso 1 1 calc GR . . . .
H91C H 0.435466 0.255566 0.568923 0.058 Uiso 1 1 calc GR . . . .
C92 C 0.29287(19) 0.11894(14) 0.43283(14) 0.0431(7) Uani 1 1 d . . . . .
H92A H 0.267740 0.110860 0.393154 0.065 Uiso 1 1 calc GR . . . .
H92B H 0.244873 0.120716 0.450464 0.065 Uiso 1 1 calc GR . . . .
H92C H 0.322490 0.084354 0.435811 0.065 Uiso 1 1 calc GR . . . .
C93 C 0.49523(13) 0.76723(10) 0.92192(9) 0.0209(4) Uani 1 1 d . . . . .
H93 H 0.465697 0.772415 0.949847 0.025 Uiso 1 1 calc R . . . .
C94 C 0.58645(14) 0.79105(10) 0.93863(9) 0.0206(4) Uani 1 1 d . . . . .
H94 H 0.617185 0.813584 0.977499 0.025 Uiso 1 1 calc R . . . .
C95 C 0.58434(13) 0.75372(10) 0.84676(9) 0.0197(4) Uani 1 1 d . . . . .
H95 H 0.614233 0.747784 0.818935 0.024 Uiso 1 1 calc R . . . .
C96 C 0.49253(13) 0.73190(10) 0.83002(9) 0.0192(4) Uani 1 1 d . . . . .
H96 H 0.460847 0.712821 0.791105 0.023 Uiso 1 1 calc R . . . .
C97 C 0.61069(15) 0.18054(11) 0.63011(9) 0.0228(4) Uani 1 1 d . . . . .
H97 H 0.582479 0.142526 0.631353 0.027 Uiso 1 1 calc R . . . .
C98 C 0.58650(15) 0.18996(11) 0.58045(9) 0.0229(4) Uani 1 1 d . . . . .
H98 H 0.542935 0.157937 0.548488 0.027 Uiso 1 1 calc R . . . .
C99 C 0.68772(14) 0.28559(10) 0.62226(9) 0.0212(4) Uani 1 1 d . . . . .
H99 H 0.716574 0.323193 0.620673 0.025 Uiso 1 1 calc R . . . .
C100 C 0.71306(14) 0.27565(11) 0.67159(9) 0.0214(4) Uani 1 1 d . . . . .
H100 H 0.759788 0.306119 0.702674 0.026 Uiso 1 1 calc R . . . .
C101 C 0.4397(2) 0.90174(15) 1.04970(11) 0.0400(6) Uani 1 1 d . . . . .
H101 H 0.380082 0.905442 1.036135 0.048 Uiso 1 1 calc R . . . .
C102 C 0.5092(2) 0.95142(15) 1.06294(12) 0.0395(6) Uani 1 1 d . . . . .
H102 H 0.497569 0.989305 1.058350 0.047 Uiso 1 1 calc R . . . .
C103 C 0.59589(19) 0.94640(14) 1.08295(12) 0.0385(6) Uani 1 1 d . . . . .
H103 H 0.643950 0.981027 1.092529 0.046 Uiso 1 1 calc R . . . .
C104 C 0.6129(2) 0.89109(16) 1.08907(12) 0.0434(7) Uani 1 1 d . . . . .
H104 H 0.672613 0.887502 1.102486 0.052 Uiso 1 1 calc R . . . .
C105 C 0.5429(3) 0.84093(14) 1.07567(12) 0.0470(8) Uani 1 1 d . . . . .
H105 H 0.554352 0.802869 1.079959 0.056 Uiso 1 1 calc R . . . .
C106 C 0.4559(2) 0.84656(15) 1.05592(12) 0.0460(7) Uani 1 1 d . . . . .
H106 H 0.407518 0.812309 1.046697 0.055 Uiso 1 1 calc R . . . .
C107 C 0.7400(2) 0.64536(16) 0.63827(13) 0.0433(7) Uani 1 1 d . . . . .
H107 H 0.687983 0.649624 0.614481 0.052 Uiso 1 1 calc R . . . .
C108 C 0.8174(2) 0.68963(16) 0.65597(15) 0.0499(8) Uani 1 1 d . . . . .
H108 H 0.819765 0.723583 0.643554 0.060 Uiso 1 1 calc R . . . .
C109 C 0.8918(2) 0.6849(2) 0.69172(15) 0.0585(10) Uani 1 1 d . . . . .
H109 H 0.945780 0.715822 0.704754 0.070 Uiso 1 1 calc R . . . .
C110 C 0.8875(2) 0.6343(3) 0.70881(15) 0.0693(12) Uani 1 1 d . . . . .
H110 H 0.938857 0.630873 0.733757 0.083 Uiso 1 1 calc R . . . .
C111 C 0.8097(2) 0.5894(2) 0.68984(16) 0.0602(10) Uani 1 1 d . . . . .
H111 H 0.807318 0.554797 0.701449 0.072 Uiso 1 1 calc R . . . .
C112 C 0.7359(2) 0.59448(16) 0.65431(14) 0.0445(7) Uani 1 1 d . . . . .
H112 H 0.681986 0.563241 0.640704 0.053 Uiso 1 1 calc R . . . .
C113 C 0.0962(2) 0.45507(16) 0.49186(14) 0.0464(7) Uani 1 1 d . . . . .
H113 H 0.041719 0.455920 0.467875 0.056 Uiso 1 1 calc R . . . .
C114 C 0.1103(2) 0.47788(17) 0.54886(14) 0.0501(8) Uani 1 1 d . . . . .
H114 H 0.065041 0.494263 0.564072 0.060 Uiso 1 1 calc R . . . .
C115 C 0.1890(2) 0.47735(16) 0.58419(14) 0.0467(7) Uani 1 1 d . . . . .
H115 H 0.198603 0.494423 0.623636 0.056 Uiso 1 1 calc R . . . .
C116 C 0.2540(2) 0.45187(16) 0.56211(14) 0.0449(7) Uani 1 1 d . . . . .
H116 H 0.307764 0.450304 0.586246 0.054 Uiso 1 1 calc R . . . .
C117 C 0.2405(2) 0.42886(15) 0.50521(14) 0.0432(6) Uani 1 1 d . . . . .
H117 H 0.285384 0.411470 0.490142 0.052 Uiso 1 1 calc R . . . .
C118 C 0.1621(2) 0.43070(14) 0.46943(13) 0.0418(6) Uani 1 1 d . . . . .
H118 H 0.153633 0.415524 0.430145 0.050 Uiso 1 1 calc R . . . .
C119 C 0.2566(2) 0.40566(14) 0.87137(13) 0.0442(7) Uani 1 1 d . . . . .
H119 H 0.193885 0.400290 0.856693 0.053 Uiso 1 1 calc R . . . .
C120 C 0.3124(3) 0.41989(16) 0.84290(14) 0.0563(9) Uani 1 1 d . . . . .
H120 H 0.288208 0.425266 0.809144 0.068 Uiso 1 1 calc R . . . .
C121 C 0.4011(3) 0.4262(2) 0.8628(2) 0.0819(14) Uani 1 1 d . . . . .
H121 H 0.439350 0.433927 0.842260 0.098 Uiso 1 1 calc R . . . .
C122 C 0.4361(3) 0.4214(4) 0.9131(3) 0.115(2) Uani 1 1 d . . . . .
H122 H 0.498842 0.426796 0.927691 0.138 Uiso 1 1 calc R . . . .
C123 C 0.3806(3) 0.4087(3) 0.9427(2) 0.0833(16) Uani 1 1 d . . . . .
H123 H 0.404765 0.406538 0.977974 0.100 Uiso 1 1 calc R . . . .
C124 C 0.2908(2) 0.39925(16) 0.92047(13) 0.0434(7) Uani 1 1 d . . . . .
H124 H 0.251706 0.388160 0.939259 0.052 Uiso 1 1 calc R . . . .
C125 C 0.06257(19) 0.27146(15) 0.44126(14) 0.0441(7) Uani 1 1 d . . . . .
H125 H 0.047883 0.299874 0.423606 0.053 Uiso 1 1 calc R . . . .
C126 C 0.0918(2) 0.29429(16) 0.49865(15) 0.0470(7) Uani 1 1 d . . . . .
H126 H 0.097284 0.338341 0.520744 0.056 Uiso 1 1 calc R . . . .
C127 C 0.1133(2) 0.25284(19) 0.52428(15) 0.0530(8) Uani 1 1 d . . . . .
H127 H 0.133530 0.268411 0.564074 0.064 Uiso 1 1 calc R . . . .
C128 C 0.1053(2) 0.18848(18) 0.49186(16) 0.0515(8) Uani 1 1 d . . . . .
H128 H 0.120314 0.159977 0.509356 0.062 Uiso 1 1 calc R . . . .
C129 C 0.0753(2) 0.16617(16) 0.43408(15) 0.0471(7) Uani 1 1 d . . . . .
H129 H 0.069182 0.122148 0.411629 0.056 Uiso 1 1 calc R . . . .
C130 C 0.0543(2) 0.20796(16) 0.40907(14) 0.0472(7) Uani 1 1 d . . . . .
H130 H 0.034012 0.192679 0.369293 0.057 Uiso 1 1 calc R . . . .
C131 C 0.2125(3) 0.22885(18) 0.66666(14) 0.0558(9) Uani 1 1 d . . . . .
H131 H 0.221116 0.245828 0.640206 0.067 Uiso 1 1 calc R . . . .
C132 C 0.2435(2) 0.26669(17) 0.72279(14) 0.0495(7) Uani 1 1 d . . . . .
H132 H 0.272517 0.310094 0.735039 0.059 Uiso 1 1 calc R . . . .
C133 C 0.2331(2) 0.24281(16) 0.76147(13) 0.0448(7) Uani 1 1 d . . . . .
H133 H 0.255085 0.269614 0.800372 0.054 Uiso 1 1 calc R . . . .
C134 C 0.1906(2) 0.17938(17) 0.74412(14) 0.0505(8) Uani 1 1 d . . . . .
H134 H 0.183984 0.162793 0.771136 0.061 Uiso 1 1 calc R . . . .
C135 C 0.1581(2) 0.14066(17) 0.68771(16) 0.0556(9) Uani 1 1 d . . . . .
H135 H 0.128746 0.097331 0.675518 0.067 Uiso 1 1 calc R . . . .
C136 C 0.1689(2) 0.1661(2) 0.64831(14) 0.0565(9) Uani 1 1 d . . . . .
H136 H 0.146199 0.140099 0.609253 0.068 Uiso 1 1 calc R . . . .
C137 C 0.0787(3) -0.04469(18) 0.45307(18) 0.0589(9) Uani 1 1 d . . . . .
H137 H 0.045658 -0.061894 0.414406 0.071 Uiso 1 1 calc R . . . .
C138 C 0.1492(3) 0.00584(18) 0.4738(2) 0.0764(14) Uani 1 1 d . . . . .
H138 H 0.165476 0.023653 0.449526 0.092 Uiso 1 1 calc R . . . .
C139 C 0.1969(3) 0.03114(19) 0.5298(3) 0.0878(18) Uani 1 1 d . . . . .
H139 H 0.245859 0.066565 0.544397 0.105 Uiso 1 1 calc R . . . .
C140 C 0.1721(3) 0.0039(2) 0.5651(2) 0.0754(13) Uani 1 1 d . . . . .
H140 H 0.204684 0.020322 0.603823 0.091 Uiso 1 1 calc R . . . .
C141 C 0.1005(3) -0.04669(19) 0.54283(18) 0.0588(9) Uani 1 1 d . . . . .
H141 H 0.082319 -0.065093 0.566272 0.071 Uiso 1 1 calc R . . . .
C142 C 0.0555(2) -0.07040(17) 0.48747(19) 0.0567(9) Uani 1 1 d . . . . .
H142 H 0.006586 -0.105933 0.472387 0.068 Uiso 1 1 calc R . . . .
C143 C 0.0631(3) -0.0585(2) 0.71733(16) 0.0680(12) Uani 1 1 d . . . . .
H143 H 0.004841 -0.084956 0.700044 0.082 Uiso 1 1 calc R . . . .
C144 C 0.0805(3) -0.00760(19) 0.76782(17) 0.0670(11) Uani 1 1 d . . . . .
H144 H 0.036119 0.000007 0.786560 0.080 Uiso 1 1 calc R . . . .
C145 C 0.1633(3) 0.03197(18) 0.7906(2) 0.0698(11) Uani 1 1 d . . . . .
H145 H 0.175721 0.067851 0.825179 0.084 Uiso 1 1 calc R . . . .
C146 C 0.2286(3) 0.0212(2) 0.76476(18) 0.0715(12) Uani 1 1 d . . . . .
H146 H 0.285198 0.049851 0.780674 0.086 Uiso 1 1 calc R . . . .
C147 C 0.2103(3) -0.0332(2) 0.71392(15) 0.0657(11) Uani 1 1 d . . . . .
H147 H 0.255390 -0.042300 0.695985 0.079 Uiso 1 1 calc R . . . .
C148 C 0.1284(3) -0.07222(18) 0.69102(14) 0.0544(8) Uani 1 1 d . . . . .
H148 H 0.115796 -0.108928 0.656967 0.065 Uiso 1 1 calc R . . . .
C149 C 1.03478(19) 0.46262(15) 0.67636(15) 0.0465(7) Uani 1 1 d . . . . .
H149 H 1.018795 0.489466 0.657234 0.056 Uiso 1 1 calc R . . . .
C150 C 1.0491(2) 0.48441(16) 0.73340(15) 0.0525(8) Uani 1 1 d . . . . .
H150 H 1.043026 0.526538 0.753687 0.063 Uiso 1 1 calc R . . . .
C151 C 1.0720(2) 0.44591(18) 0.76126(14) 0.0559(9) Uani 1 1 d . . . . .
H151 H 1.081771 0.461387 0.800675 0.067 Uiso 1 1 calc R . . . .
C152 C 1.0809(2) 0.38439(17) 0.73192(13) 0.0469(7) Uani 1 1 d . . . . .
H152 H 1.096766 0.357613 0.751138 0.056 Uiso 1 1 calc R . . . .
C153 C 1.06655(19) 0.36220(15) 0.67469(13) 0.0417(6) Uani 1 1 d . . . . .
H153 H 1.072338 0.320001 0.654371 0.050 Uiso 1 1 calc R . . . .
C154 C 1.0439(2) 0.40124(16) 0.64703(12) 0.0439(7) Uani 1 1 d . . . . .
H154 H 1.034416 0.385984 0.607654 0.053 Uiso 1 1 calc R . . . .
C155 C 0.9177(3) 0.4987(2) 1.00823(18) 0.0657(10) Uani 1 1 d . . . . .
H155 H 0.860526 0.497456 1.014004 0.079 Uiso 1 1 calc R . . . .
C156 C 0.9317(3) 0.5121(2) 0.96473(18) 0.0665(10) Uani 1 1 d . . . . .
H156 H 0.884823 0.520649 0.940456 0.080 Uiso 1 1 calc R . . . .
C157 C 1.0147(3) 0.5131(2) 0.95643(17) 0.0667(11) Uani 1 1 d . . . . .
H157 H 1.024988 0.521962 0.926042 0.080 Uiso 1 1 calc R . . . .
C158 C 0.5511(2) 0.00166(15) 0.46516(14) 0.0479(7) Uani 1 1 d . . . . .
H158 H 0.586366 0.002801 0.441107 0.058 Uiso 1 1 calc R . . . .
C159 C 0.5907(2) 0.00422(17) 0.51772(15) 0.0514(8) Uani 1 1 d . . . . .
H159 H 0.653263 0.007126 0.529904 0.062 Uiso 1 1 calc R . . . .
C160 C 0.5400(2) 0.00259(15) 0.55291(14) 0.0477(7) Uani 1 1 d . . . . .
H160 H 0.567397 0.004369 0.589274 0.057 Uiso 1 1 calc R . . . .


_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 C17 1.879(2) . ?
Si1 C18 1.880(3) . ?
Si1 C19 1.877(3) . ?
Si1 C20 1.874(3) . ?
Si2 C17 1.880(2) . ?
Si2 C21 1.881(3) . ?
Si2 C22 1.874(3) . ?
Si2 C23 1.878(3) . ?
Si3 C24 1.875(2) . ?
Si3 C25 1.879(3) . ?
Si3 C26 1.874(3) . ?
Si3 C27 1.878(3) . ?
Si4 C24 1.881(2) . ?
Si4 C28 1.873(3) . ?
Si4 C29 1.879(3) . ?
Si4 C30 1.886(3) . ?
Si5 C33 1.882(2) . ?
Si5 C34 1.886(3) . ?
Si5 C35 1.880(3) . ?
Si5 C36 1.869(3) . ?
Si6 C33 1.878(2) . ?
Si6 C37 1.876(3) . ?
Si6 C38 1.873(3) . ?
Si6 C39 1.885(3) . ?
Si7 C40 1.881(2) . ?
Si7 C41 1.880(3) . ?
Si7 C42 1.874(3) . ?
Si7 C43 1.878(3) . ?
Si8 C40 1.868(2) . ?
Si8 C44 1.876(3) . ?
Si8 C45 1.883(3) . ?
Si8 C46 1.881(3) . ?
Si9 C63 1.881(2) . ?
Si9 C64 1.879(2) . ?
Si9 C65 1.879(2) . ?
Si9 C66 1.882(3) . ?
Si10 C63 1.867(2) . ?
Si10 C67 1.876(2) . ?
Si10 C68 1.879(2) . ?
Si10 C69 1.883(3) . ?
Si11 C70 1.881(2) . ?
Si11 C71 1.874(3) . ?
Si11 C72 1.878(2) . ?
Si11 C73 1.876(2) . ?
Si12 C70 1.883(2) . ?
Si12 C74 1.879(2) . ?
Si12 C75 1.874(2) . ?
Si12 C76 1.882(2) . ?
Si13 C79 1.879(2) . ?
Si13 C80 1.876(2) . ?
Si13 C81 1.879(3) . ?
Si13 C82 1.881(3) . ?
Si14 C79 1.876(2) . ?
Si14 C83 1.869(3) . ?
Si14 C84 1.884(3) . ?
Si14 C85 1.874(3) . ?
Si15 C86 1.878(2) . ?
Si15 C87 1.887(4) . ?
Si15 C88 1.884(3) . ?
Si15 C89 1.885(3) . ?
Si16 C86 1.874(2) . ?
Si16 C90 1.869(3) . ?
Si16 C91 1.883(3) . ?
Si16 C92 1.878(3) . ?
Al1 N1 2.1185(18) . ?
Al1 C16 1.988(2) . ?
Al1 C17 2.010(2) . ?
Al1 C24 1.997(2) . ?
Al2 N3 2.1160(18) . ?
Al2 C32 1.980(2) . ?
Al2 C33 2.001(2) . ?
Al2 C40 1.996(2) . ?
Al3 N2 2.1173(18) . ?
Al3 C62 1.986(2) . ?
Al3 C63 2.000(2) . ?
Al3 C70 2.004(2) . ?
Al4 N4 2.1078(18) . ?
Al4 C78 1.983(2) . ?
Al4 C79 1.996(2) . ?
Al4 C86 1.998(2) . ?
N1 C93 1.338(3) . ?
N1 C96 1.349(3) . ?
N2 C94 1.339(3) . ?
N2 C95 1.347(3) . ?
N3 C97 1.341(3) . ?
N3 C100 1.348(3) . ?
N4 C98 1.337(3) . ?
N4 C99 1.346(3) . ?
C1 C2 1.402(3) . ?
C1 C14 1.403(3) . ?
C1 C15 1.478(3) . ?
C2 C3 1.510(3) . ?
C2 C11 1.400(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.522(3) . ?
C3 C49 1.613(3) . ?
C4 C5 1.385(3) . ?
C4 C9 1.401(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(3) . ?
C8 C9 1.401(3) . ?
C8 C31 1.478(3) . ?
C9 C10 1.506(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.519(3) . ?
C10 C56 1.613(3) . ?
C11 C12 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.338(3) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.335(3) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.404(3) . ?
C47 C60 1.402(3) . ?
C47 C61 1.480(3) . ?
C48 C49 1.506(3) . ?
C48 C57 1.396(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.520(3) . ?
C50 C51 1.391(3) . ?
C50 C55 1.401(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(3) . ?
C54 C55 1.399(3) . ?
C54 C77 1.484(3) . ?
C55 C56 1.509(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.522(3) . ?
C57 C58 1.393(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.397(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(3) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.342(3) . ?
C62 H62 0.9500 . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 0.9500 . ?
C77 C78 1.335(3) . ?
C78 H78 0.9500 . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93 0.9500 . ?
C93 C94 1.386(3) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C95 C96 1.388(3) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C97 C98 1.393(3) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C99 C100 1.392(3) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.371(4) . ?
C101 C106 1.376(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.380(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.381(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.382(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.387(5) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.364(5) . ?
C107 C112 1.380(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.369(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.391(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.372(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.363(5) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C113 C114 1.373(5) . ?
C113 C118 1.391(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.374(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.382(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.372(5) . ?
C117 H117 0.9500 . ?
C117 C118 1.388(4) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C119 C120 1.377(5) . ?
C119 C124 1.363(4) . ?
C120 H120 0.9500 . ?
C120 C121 1.347(6) . ?
C121 H121 0.9500 . ?
C121 C122 1.377(7) . ?
C122 H122 0.9500 . ?
C122 C123 1.386(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.361(5) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C125 C126 1.370(5) . ?
C125 C130 1.371(5) . ?
C126 H126 0.9500 . ?
C126 C127 1.384(5) . ?
C127 H127 0.9500 . ?
C127 C128 1.389(5) . ?
C128 H128 0.9500 . ?
C128 C129 1.380(5) . ?
C129 H129 0.9500 . ?
C129 C130 1.378(5) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C131 C132 1.366(5) . ?
C131 C136 1.379(6) . ?
C132 H132 0.9500 . ?
C132 C133 1.366(4) . ?
C133 H133 0.9500 . ?
C133 C134 1.391(5) . ?
C134 H134 0.9500 . ?
C134 C135 1.377(5) . ?
C135 H135 0.9500 . ?
C135 C136 1.409(5) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C137 C138 1.362(6) . ?
C137 C142 1.353(5) . ?
C138 H138 0.9500 . ?
C138 C139 1.374(7) . ?
C139 H139 0.9500 . ?
C139 C140 1.409(8) . ?
C140 H140 0.9500 . ?
C140 C141 1.371(6) . ?
C141 H141 0.9500 . ?
C141 C142 1.352(6) . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?
C143 C144 1.371(5) . ?
C143 C148 1.383(5) . ?
C144 H144 0.9500 . ?
C144 C145 1.367(6) . ?
C145 H145 0.9500 . ?
C145 C146 1.367(6) . ?
C146 H146 0.9500 . ?
C146 C147 1.415(6) . ?
C147 H147 0.9500 . ?
C147 C148 1.351(5) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C149 C150 1.375(5) . ?
C149 C154 1.384(5) . ?
C150 H150 0.9500 . ?
C150 C151 1.370(6) . ?
C151 H151 0.9500 . ?
C151 C152 1.386(5) . ?
C152 H152 0.9500 . ?
C152 C153 1.379(4) . ?
C153 H153 0.9500 . ?
C153 C154 1.377(5) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
C155 C156 1.364(6) . ?
C155 C157 1.368(6) 2_767 ?
C156 H156 0.9500 . ?
C156 C157 1.379(6) . ?
C157 H157 0.9500 . ?
C158 H158 0.9500 . ?
C158 C159 1.373(5) . ?
C158 C160 1.385(5) 2_656 ?
C159 H159 0.9500 . ?
C159 C160 1.380(5) . ?
C160 H160 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Si1 C18 113.32(11) . . ?
C19 Si1 C17 113.99(10) . . ?
C19 Si1 C18 103.46(12) . . ?
C20 Si1 C17 110.83(11) . . ?
C20 Si1 C18 107.14(13) . . ?
C20 Si1 C19 107.56(13) . . ?
C17 Si2 C21 115.49(11) . . ?
C22 Si2 C17 111.09(11) . . ?
C22 Si2 C21 105.94(13) . . ?
C22 Si2 C23 109.66(14) . . ?
C23 Si2 C17 109.28(11) . . ?
C23 Si2 C21 105.10(12) . . ?
C24 Si3 C25 112.66(11) . . ?
C24 Si3 C27 112.29(12) . . ?
C26 Si3 C24 112.24(11) . . ?
C26 Si3 C25 106.85(14) . . ?
C26 Si3 C27 104.09(13) . . ?
C27 Si3 C25 108.20(13) . . ?
C24 Si4 C30 112.77(11) . . ?
C28 Si4 C24 113.20(13) . . ?
C28 Si4 C29 107.63(13) . . ?
C28 Si4 C30 105.34(14) . . ?
C29 Si4 C24 110.97(12) . . ?
C29 Si4 C30 106.50(13) . . ?
C33 Si5 C34 110.91(14) . . ?
C35 Si5 C33 115.02(11) . . ?
C35 Si5 C34 103.83(15) . . ?
C36 Si5 C33 112.25(12) . . ?
C36 Si5 C34 108.90(14) . . ?
C36 Si5 C35 105.39(14) . . ?
C33 Si6 C39 114.80(13) . . ?
C37 Si6 C33 110.84(11) . . ?
C37 Si6 C39 107.32(13) . . ?
C38 Si6 C33 110.85(12) . . ?
C38 Si6 C37 107.46(14) . . ?
C38 Si6 C39 105.16(15) . . ?
C41 Si7 C40 113.87(11) . . ?
C42 Si7 C40 111.05(11) . . ?
C42 Si7 C41 107.51(13) . . ?
C42 Si7 C43 104.84(12) . . ?
C43 Si7 C40 112.98(12) . . ?
C43 Si7 C41 106.01(12) . . ?
C40 Si8 C44 111.70(11) . . ?
C40 Si8 C45 112.89(12) . . ?
C40 Si8 C46 111.98(12) . . ?
C44 Si8 C45 104.97(14) . . ?
C44 Si8 C46 108.39(13) . . ?
C46 Si8 C45 106.51(15) . . ?
C63 Si9 C66 113.81(11) . . ?
C64 Si9 C63 111.21(10) . . ?
C64 Si9 C65 108.78(12) . . ?
C64 Si9 C66 103.83(12) . . ?
C65 Si9 C63 112.22(10) . . ?
C65 Si9 C66 106.50(11) . . ?
C63 Si10 C67 111.82(11) . . ?
C63 Si10 C68 111.75(11) . . ?
C63 Si10 C69 113.54(10) . . ?
C67 Si10 C68 108.66(12) . . ?
C67 Si10 C69 106.54(12) . . ?
C68 Si10 C69 104.08(12) . . ?
C71 Si11 C70 111.54(11) . . ?
C71 Si11 C72 104.34(12) . . ?
C71 Si11 C73 109.47(12) . . ?
C72 Si11 C70 116.10(11) . . ?
C73 Si11 C70 109.47(10) . . ?
C73 Si11 C72 105.57(12) . . ?
C74 Si12 C70 112.04(10) . . ?
C74 Si12 C76 101.80(11) . . ?
C75 Si12 C70 112.10(11) . . ?
C75 Si12 C74 110.24(11) . . ?
C75 Si12 C76 105.73(12) . . ?
C76 Si12 C70 114.31(10) . . ?
C79 Si13 C81 113.49(11) . . ?
C79 Si13 C82 113.01(11) . . ?
C80 Si13 C79 111.50(11) . . ?
C80 Si13 C81 107.18(12) . . ?
C80 Si13 C82 103.95(12) . . ?
C81 Si13 C82 107.08(13) . . ?
C79 Si14 C84 113.63(12) . . ?
C83 Si14 C79 112.58(12) . . ?
C83 Si14 C84 106.13(15) . . ?
C83 Si14 C85 107.11(13) . . ?
C85 Si14 C79 111.24(11) . . ?
C85 Si14 C84 105.65(14) . . ?
C86 Si15 C87 110.54(14) . . ?
C86 Si15 C88 114.34(13) . . ?
C86 Si15 C89 111.78(13) . . ?
C88 Si15 C87 104.56(18) . . ?
C88 Si15 C89 106.21(16) . . ?
C89 Si15 C87 109.03(17) . . ?
C86 Si16 C91 114.23(11) . . ?
C86 Si16 C92 111.94(12) . . ?
C90 Si16 C86 111.52(12) . . ?
C90 Si16 C91 106.27(14) . . ?
C90 Si16 C92 109.16(13) . . ?
C92 Si16 C91 103.23(14) . . ?
C16 Al1 N1 101.17(8) . . ?
C16 Al1 C17 110.91(9) . . ?
C16 Al1 C24 115.88(9) . . ?
C17 Al1 N1 102.05(8) . . ?
C24 Al1 N1 103.28(8) . . ?
C24 Al1 C17 120.13(9) . . ?
C32 Al2 N3 101.66(8) . . ?
C32 Al2 C33 110.62(10) . . ?
C32 Al2 C40 114.00(10) . . ?
C33 Al2 N3 102.59(8) . . ?
C40 Al2 N3 103.67(8) . . ?
C40 Al2 C33 121.26(10) . . ?
C62 Al3 N2 98.85(8) . . ?
C62 Al3 C63 115.10(9) . . ?
C62 Al3 C70 113.30(9) . . ?
C63 Al3 N2 103.76(8) . . ?
C63 Al3 C70 118.34(9) . . ?
C70 Al3 N2 104.12(8) . . ?
C78 Al4 N4 100.13(8) . . ?
C78 Al4 C79 112.29(9) . . ?
C78 Al4 C86 114.82(10) . . ?
C79 Al4 N4 102.47(8) . . ?
C79 Al4 C86 119.80(9) . . ?
C86 Al4 N4 103.87(8) . . ?
C93 N1 Al1 121.74(14) . . ?
C93 N1 C96 116.28(18) . . ?
C96 N1 Al1 121.96(14) . . ?
C94 N2 Al3 122.05(14) . . ?
C94 N2 C95 116.42(17) . . ?
C95 N2 Al3 121.43(14) . . ?
C97 N3 Al2 122.29(14) . . ?
C97 N3 C100 116.74(18) . . ?
C100 N3 Al2 120.87(14) . . ?
C98 N4 Al4 123.98(14) . . ?
C98 N4 C99 117.11(18) . . ?
C99 N4 Al4 118.91(14) . . ?
C2 C1 C14 117.84(19) . . ?
C2 C1 C15 118.98(19) . . ?
C14 C1 C15 123.14(19) . . ?
C1 C2 C3 123.24(18) . . ?
C11 C2 C1 121.65(19) . . ?
C11 C2 C3 115.10(18) . . ?
C2 C3 H3 108.0 . . ?
C2 C3 C4 108.09(17) . . ?
C2 C3 C49 109.57(16) . . ?
C4 C3 H3 108.0 . . ?
C4 C3 C49 114.84(16) . . ?
C49 C3 H3 108.0 . . ?
C5 C4 C3 123.02(19) . . ?
C5 C4 C9 119.22(19) . . ?
C9 C4 C3 117.75(18) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 118.41(19) . . ?
C7 C8 C31 122.46(19) . . ?
C9 C8 C31 118.95(19) . . ?
C4 C9 C10 115.44(18) . . ?
C8 C9 C4 121.23(19) . . ?
C8 C9 C10 123.27(18) . . ?
C9 C10 H10 108.1 . . ?
C9 C10 C11 108.42(16) . . ?
C9 C10 C56 108.55(16) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C56 115.25(16) . . ?
C56 C10 H10 108.1 . . ?
C2 C11 C10 118.14(18) . . ?
C12 C11 C2 119.07(19) . . ?
C12 C11 C10 122.74(19) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.5 . . ?
C1 C14 H14 119.7 . . ?
C13 C14 C1 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C1 C15 H15 115.0 . . ?
C16 C15 C1 130.0(2) . . ?
C16 C15 H15 115.0 . . ?
Al1 C16 H16 116.3 . . ?
C15 C16 Al1 127.33(17) . . ?
C15 C16 H16 116.3 . . ?
Si1 C17 Si2 113.61(11) . . ?
Si1 C17 Al1 114.79(10) . . ?
Si1 C17 H17 105.6 . . ?
Si2 C17 Al1 110.81(10) . . ?
Si2 C17 H17 105.6 . . ?
Al1 C17 H17 105.6 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 Si4 113.70(11) . . ?
Si3 C24 Al1 115.45(11) . . ?
Si3 C24 H24 100.9 . . ?
Si4 C24 Al1 120.27(11) . . ?
Si4 C24 H24 100.9 . . ?
Al1 C24 H24 100.9 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C31 H31 115.2 . . ?
C32 C31 C8 129.7(2) . . ?
C32 C31 H31 115.2 . . ?
Al2 C32 H32 116.1 . . ?
C31 C32 Al2 127.88(17) . . ?
C31 C32 H32 116.1 . . ?
Si5 C33 Al2 113.95(12) . . ?
Si5 C33 H33 106.6 . . ?
Si6 C33 Si5 113.20(12) . . ?
Si6 C33 Al2 109.30(11) . . ?
Si6 C33 H33 106.6 . . ?
Al2 C33 H33 106.6 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C40 Al2 114.94(11) . . ?
Si7 C40 H40 101.1 . . ?
Si8 C40 Si7 116.11(12) . . ?
Si8 C40 Al2 118.06(11) . . ?
Si8 C40 H40 101.1 . . ?
Al2 C40 H40 101.1 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C42 H42A 109.5 . . ?
Si7 C42 H42B 109.5 . . ?
Si7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si8 C45 H45A 109.5 . . ?
Si8 C45 H45B 109.5 . . ?
Si8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C61 119.66(18) . . ?
C60 C47 C48 118.10(19) . . ?
C60 C47 C61 122.17(19) . . ?
C47 C48 C49 123.26(18) . . ?
C57 C48 C47 121.52(18) . . ?
C57 C48 C49 115.16(18) . . ?
C3 C49 H49 108.1 . . ?
C48 C49 C3 108.58(16) . . ?
C48 C49 H49 108.1 . . ?
C48 C49 C50 109.11(16) . . ?
C50 C49 C3 114.68(16) . . ?
C50 C49 H49 108.1 . . ?
C51 C50 C49 123.03(19) . . ?
C51 C50 C55 118.87(19) . . ?
C55 C50 C49 118.05(18) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(2) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(2) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C77 122.67(19) . . ?
C55 C54 C53 117.81(19) . . ?
C55 C54 C77 119.51(18) . . ?
C50 C55 C56 114.94(18) . . ?
C54 C55 C50 121.92(19) . . ?
C54 C55 C56 123.09(18) . . ?
C10 C56 H56 108.1 . . ?
C55 C56 C10 109.22(16) . . ?
C55 C56 H56 108.1 . . ?
C55 C56 C57 108.58(17) . . ?
C57 C56 C10 114.68(16) . . ?
C57 C56 H56 108.1 . . ?
C48 C57 C56 118.07(18) . . ?
C58 C57 C48 119.23(19) . . ?
C58 C57 C56 122.70(18) . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 119.98(19) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.39(19) . . ?
C60 C59 H59 119.8 . . ?
C47 C60 H60 119.6 . . ?
C59 C60 C47 120.7(2) . . ?
C59 C60 H60 119.6 . . ?
C47 C61 H61 115.6 . . ?
C62 C61 C47 128.73(19) . . ?
C62 C61 H61 115.6 . . ?
Al3 C62 H62 116.1 . . ?
C61 C62 Al3 127.77(16) . . ?
C61 C62 H62 116.1 . . ?
Si9 C63 Al3 115.47(11) . . ?
Si9 C63 H63 101.9 . . ?
Si10 C63 Si9 115.59(11) . . ?
Si10 C63 Al3 116.54(11) . . ?
Si10 C63 H63 101.9 . . ?
Al3 C63 H63 101.9 . . ?
Si9 C64 H64A 109.5 . . ?
Si9 C64 H64B 109.5 . . ?
Si9 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si9 C65 H65A 109.5 . . ?
Si9 C65 H65B 109.5 . . ?
Si9 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si9 C66 H66A 109.5 . . ?
Si9 C66 H66B 109.5 . . ?
Si9 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si10 C67 H67A 109.5 . . ?
Si10 C67 H67B 109.5 . . ?
Si10 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si10 C68 H68A 109.5 . . ?
Si10 C68 H68B 109.5 . . ?
Si10 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si10 C69 H69A 109.5 . . ?
Si10 C69 H69B 109.5 . . ?
Si10 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si11 C70 Si12 112.21(10) . . ?
Si11 C70 Al3 108.93(10) . . ?
Si11 C70 H70 107.1 . . ?
Si12 C70 Al3 113.97(11) . . ?
Si12 C70 H70 107.1 . . ?
Al3 C70 H70 107.1 . . ?
Si11 C71 H71A 109.5 . . ?
Si11 C71 H71B 109.5 . . ?
Si11 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si11 C72 H72A 109.5 . . ?
Si11 C72 H72B 109.5 . . ?
Si11 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si11 C73 H73A 109.5 . . ?
Si11 C73 H73B 109.5 . . ?
Si11 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si12 C74 H74A 109.5 . . ?
Si12 C74 H74B 109.5 . . ?
Si12 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si12 C75 H75A 109.5 . . ?
Si12 C75 H75B 109.5 . . ?
Si12 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si12 C76 H76A 109.5 . . ?
Si12 C76 H76B 109.5 . . ?
Si12 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C54 C77 H77 115.7 . . ?
C78 C77 C54 128.7(2) . . ?
C78 C77 H77 115.7 . . ?
Al4 C78 H78 115.8 . . ?
C77 C78 Al4 128.44(17) . . ?
C77 C78 H78 115.8 . . ?
Si13 C79 Al4 116.46(11) . . ?
Si13 C79 H79 101.0 . . ?
Si14 C79 Si13 114.57(11) . . ?
Si14 C79 Al4 118.36(11) . . ?
Si14 C79 H79 101.0 . . ?
Al4 C79 H79 101.0 . . ?
Si13 C80 H80A 109.5 . . ?
Si13 C80 H80B 109.5 . . ?
Si13 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si13 C81 H81A 109.5 . . ?
Si13 C81 H81B 109.5 . . ?
Si13 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si13 C82 H82A 109.5 . . ?
Si13 C82 H82B 109.5 . . ?
Si13 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si14 C83 H83A 109.5 . . ?
Si14 C83 H83B 109.5 . . ?
Si14 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si14 C84 H84A 109.5 . . ?
Si14 C84 H84B 109.5 . . ?
Si14 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si14 C85 H85A 109.5 . . ?
Si14 C85 H85B 109.5 . . ?
Si14 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si15 C86 Al4 110.66(11) . . ?
Si15 C86 H86 106.2 . . ?
Si16 C86 Si15 113.17(11) . . ?
Si16 C86 Al4 113.83(11) . . ?
Si16 C86 H86 106.2 . . ?
Al4 C86 H86 106.2 . . ?
Si15 C87 H87A 109.5 . . ?
Si15 C87 H87B 109.5 . . ?
Si15 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si15 C88 H88A 109.5 . . ?
Si15 C88 H88B 109.5 . . ?
Si15 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si15 C89 H89A 109.5 . . ?
Si15 C89 H89B 109.5 . . ?
Si15 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si16 C90 H90A 109.5 . . ?
Si16 C90 H90B 109.5 . . ?
Si16 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si16 C91 H91A 109.5 . . ?
Si16 C91 H91B 109.5 . . ?
Si16 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si16 C92 H92A 109.5 . . ?
Si16 C92 H92B 109.5 . . ?
Si16 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N1 C93 H93 118.9 . . ?
N1 C93 C94 122.29(19) . . ?
C94 C93 H93 118.9 . . ?
N2 C94 C93 121.59(19) . . ?
N2 C94 H94 119.2 . . ?
C93 C94 H94 119.2 . . ?
N2 C95 H95 119.1 . . ?
N2 C95 C96 121.89(19) . . ?
C96 C95 H95 119.1 . . ?
N1 C96 C95 121.39(19) . . ?
N1 C96 H96 119.3 . . ?
C95 C96 H96 119.3 . . ?
N3 C97 H97 119.1 . . ?
N3 C97 C98 121.8(2) . . ?
C98 C97 H97 119.1 . . ?
N4 C98 C97 121.5(2) . . ?
N4 C98 H98 119.3 . . ?
C97 C98 H98 119.3 . . ?
N4 C99 H99 119.3 . . ?
N4 C99 C100 121.4(2) . . ?
C100 C99 H99 119.3 . . ?
N3 C100 C99 121.4(2) . . ?
N3 C100 H100 119.3 . . ?
C99 C100 H100 119.3 . . ?
C102 C101 H101 119.8 . . ?
C102 C101 C106 120.4(3) . . ?
C106 C101 H101 119.8 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0(3) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0(3) . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0(3) . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.2 . . ?
C104 C105 C106 119.5(3) . . ?
C106 C105 H105 120.2 . . ?
C101 C106 C105 120.0(3) . . ?
C101 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C108 C107 H107 119.4 . . ?
C108 C107 C112 121.2(3) . . ?
C112 C107 H107 119.4 . . ?
C107 C108 H108 120.2 . . ?
C107 C108 C109 119.6(3) . . ?
C109 C108 H108 120.2 . . ?
C108 C109 H109 120.3 . . ?
C108 C109 C110 119.4(3) . . ?
C110 C109 H109 120.3 . . ?
C109 C110 H110 119.8 . . ?
C111 C110 C109 120.4(3) . . ?
C111 C110 H110 119.8 . . ?
C110 C111 H111 120.1 . . ?
C112 C111 C110 119.9(3) . . ?
C112 C111 H111 120.1 . . ?
C107 C112 H112 120.3 . . ?
C111 C112 C107 119.5(3) . . ?
C111 C112 H112 120.3 . . ?
C114 C113 H113 120.2 . . ?
C114 C113 C118 119.7(3) . . ?
C118 C113 H113 120.2 . . ?
C113 C114 H114 119.5 . . ?
C113 C114 C115 120.9(3) . . ?
C115 C114 H114 119.5 . . ?
C114 C115 H115 120.1 . . ?
C114 C115 C116 119.7(3) . . ?
C116 C115 H115 120.1 . . ?
C115 C116 H116 120.1 . . ?
C117 C116 C115 119.8(3) . . ?
C117 C116 H116 120.1 . . ?
C116 C117 H117 119.6 . . ?
C116 C117 C118 120.7(3) . . ?
C118 C117 H117 119.6 . . ?
C113 C118 H118 120.4 . . ?
C117 C118 C113 119.1(3) . . ?
C117 C118 H118 120.4 . . ?
C120 C119 H119 119.8 . . ?
C124 C119 H119 119.8 . . ?
C124 C119 C120 120.3(3) . . ?
C119 C120 H120 119.9 . . ?
C121 C120 C119 120.2(3) . . ?
C121 C120 H120 119.9 . . ?
C120 C121 H121 120.2 . . ?
C120 C121 C122 119.6(4) . . ?
C122 C121 H121 120.2 . . ?
C121 C122 H122 119.8 . . ?
C121 C122 C123 120.5(4) . . ?
C123 C122 H122 119.8 . . ?
C122 C123 H123 120.6 . . ?
C124 C123 C122 118.9(4) . . ?
C124 C123 H123 120.6 . . ?
C119 C124 H124 119.8 . . ?
C123 C124 C119 120.4(3) . . ?
C123 C124 H124 119.8 . . ?
C126 C125 H125 119.7 . . ?
C126 C125 C130 120.6(3) . . ?
C130 C125 H125 119.7 . . ?
C125 C126 H126 120.2 . . ?
C125 C126 C127 119.6(3) . . ?
C127 C126 H126 120.2 . . ?
C126 C127 H127 120.0 . . ?
C126 C127 C128 120.0(3) . . ?
C128 C127 H127 120.0 . . ?
C127 C128 H128 120.2 . . ?
C129 C128 C127 119.6(3) . . ?
C129 C128 H128 120.2 . . ?
C128 C129 H129 120.1 . . ?
C130 C129 C128 119.8(3) . . ?
C130 C129 H129 120.1 . . ?
C125 C130 C129 120.4(3) . . ?
C125 C130 H130 119.8 . . ?
C129 C130 H130 119.8 . . ?
C132 C131 H131 119.9 . . ?
C132 C131 C136 120.2(3) . . ?
C136 C131 H131 119.9 . . ?
C131 C132 H132 119.6 . . ?
C133 C132 C131 120.7(3) . . ?
C133 C132 H132 119.6 . . ?
C132 C133 H133 119.9 . . ?
C132 C133 C134 120.2(3) . . ?
C134 C133 H133 119.9 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 119.9(3) . . ?
C135 C134 H134 120.0 . . ?
C134 C135 H135 120.4 . . ?
C134 C135 C136 119.2(3) . . ?
C136 C135 H135 120.4 . . ?
C131 C136 C135 119.8(3) . . ?
C131 C136 H136 120.1 . . ?
C135 C136 H136 120.1 . . ?
C138 C137 H137 120.0 . . ?
C142 C137 H137 120.0 . . ?
C142 C137 C138 120.1(4) . . ?
C137 C138 H138 119.9 . . ?
C137 C138 C139 120.2(4) . . ?
C139 C138 H138 119.9 . . ?
C138 C139 H139 120.4 . . ?
C138 C139 C140 119.1(4) . . ?
C140 C139 H139 120.4 . . ?
C139 C140 H140 120.5 . . ?
C141 C140 C139 119.0(4) . . ?
C141 C140 H140 120.5 . . ?
C140 C141 H141 120.0 . . ?
C142 C141 C140 120.0(4) . . ?
C142 C141 H141 120.0 . . ?
C137 C142 H142 119.2 . . ?
C141 C142 C137 121.5(4) . . ?
C141 C142 H142 119.2 . . ?
C144 C143 H143 119.3 . . ?
C144 C143 C148 121.4(4) . . ?
C148 C143 H143 119.3 . . ?
C143 C144 H144 120.8 . . ?
C145 C144 C143 118.4(4) . . ?
C145 C144 H144 120.8 . . ?
C144 C145 H145 119.1 . . ?
C146 C145 C144 121.7(4) . . ?
C146 C145 H145 119.1 . . ?
C145 C146 H146 120.6 . . ?
C145 C146 C147 118.8(4) . . ?
C147 C146 H146 120.6 . . ?
C146 C147 H147 120.1 . . ?
C148 C147 C146 119.7(4) . . ?
C148 C147 H147 120.1 . . ?
C143 C148 H148 120.1 . . ?
C147 C148 C143 119.8(3) . . ?
C147 C148 H148 120.1 . . ?
C150 C149 H149 120.3 . . ?
C150 C149 C154 119.5(3) . . ?
C154 C149 H149 120.3 . . ?
C149 C150 H150 119.7 . . ?
C151 C150 C149 120.6(3) . . ?
C151 C150 H150 119.7 . . ?
C150 C151 H151 120.0 . . ?
C150 C151 C152 120.0(3) . . ?
C152 C151 H151 120.0 . . ?
C151 C152 H152 120.1 . . ?
C153 C152 C151 119.7(3) . . ?
C153 C152 H152 120.1 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 C152 120.0(3) . . ?
C154 C153 H153 120.0 . . ?
C149 C154 H154 119.9 . . ?
C153 C154 C149 120.3(3) . . ?
C153 C154 H154 119.9 . . ?
C156 C155 H155 119.7 . . ?
C156 C155 C157 120.5(4) . 2_767 ?
C157 C155 H155 119.7 2_767 . ?
C155 C156 H156 120.4 . . ?
C155 C156 C157 119.2(4) . . ?
C157 C156 H156 120.4 . . ?
C155 C157 C156 120.3(4) 2_767 . ?
C155 C157 H157 119.9 2_767 . ?
C156 C157 H157 119.9 . . ?
C159 C158 H158 119.9 . . ?
C159 C158 C160 120.2(3) . 2_656 ?
C160 C158 H158 119.9 2_656 . ?
C158 C159 H159 119.9 . . ?
C158 C159 C160 120.2(3) . . ?
C160 C159 H159 119.9 . . ?
C158 C160 H160 120.2 2_656 . ?
C159 C160 C158 119.6(3) . 2_656 ?
C159 C160 H160 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C93 C94 178.10(16) . . . . ?
Al1 N1 C96 C95 -175.79(15) . . . . ?
Al2 N3 C97 C98 173.85(16) . . . . ?
Al2 N3 C100 C99 -172.73(15) . . . . ?
Al3 N2 C94 C93 -172.96(15) . . . . ?
Al3 N2 C95 C96 175.30(15) . . . . ?
Al4 N4 C98 C97 -176.63(16) . . . . ?
Al4 N4 C99 C100 177.82(15) . . . . ?
N1 C93 C94 N2 -2.6(3) . . . . ?
N2 C95 C96 N1 -2.3(3) . . . . ?
N3 C97 C98 N4 -1.0(3) . . . . ?
N4 C99 C100 N3 -1.4(3) . . . . ?
C1 C2 C3 C4 134.7(2) . . . . ?
C1 C2 C3 C49 -99.5(2) . . . . ?
C1 C2 C11 C10 179.81(19) . . . . ?
C1 C2 C11 C12 -2.6(3) . . . . ?
C1 C15 C16 Al1 173.62(17) . . . . ?
C2 C1 C14 C13 -3.9(3) . . . . ?
C2 C1 C15 C16 -154.8(2) . . . . ?
C2 C3 C4 C5 -132.2(2) . . . . ?
C2 C3 C4 C9 47.0(2) . . . . ?
C2 C3 C49 C48 -129.76(17) . . . . ?
C2 C3 C49 C50 -7.5(2) . . . . ?
C2 C11 C12 C13 -0.5(3) . . . . ?
C3 C2 C11 C10 0.9(3) . . . . ?
C3 C2 C11 C12 178.47(19) . . . . ?
C3 C4 C5 C6 -179.6(2) . . . . ?
C3 C4 C9 C8 176.80(19) . . . . ?
C3 C4 C9 C10 -0.3(3) . . . . ?
C3 C49 C50 C51 105.6(2) . . . . ?
C3 C49 C50 C55 -76.9(2) . . . . ?
C4 C3 C49 C48 -7.9(2) . . . . ?
C4 C3 C49 C50 114.39(19) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C4 C9 C10 C11 -45.3(2) . . . . ?
C4 C9 C10 C56 80.5(2) . . . . ?
C5 C4 C9 C8 -4.0(3) . . . . ?
C5 C4 C9 C10 178.92(19) . . . . ?
C5 C6 C7 C8 -2.4(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C31 174.7(2) . . . . ?
C7 C8 C9 C4 3.6(3) . . . . ?
C7 C8 C9 C10 -179.6(2) . . . . ?
C7 C8 C31 C32 28.2(4) . . . . ?
C8 C9 C10 C11 137.7(2) . . . . ?
C8 C9 C10 C56 -96.4(2) . . . . ?
C8 C31 C32 Al2 -178.69(18) . . . . ?
C9 C4 C5 C6 1.2(3) . . . . ?
C9 C8 C31 C32 -156.8(2) . . . . ?
C9 C10 C11 C2 45.9(2) . . . . ?
C9 C10 C11 C12 -131.6(2) . . . . ?
C9 C10 C56 C55 -129.88(17) . . . . ?
C9 C10 C56 C57 -7.8(2) . . . . ?
C10 C11 C12 C13 177.0(2) . . . . ?
C10 C56 C57 C48 -76.1(2) . . . . ?
C10 C56 C57 C58 103.8(2) . . . . ?
C11 C2 C3 C4 -46.4(2) . . . . ?
C11 C2 C3 C49 79.4(2) . . . . ?
C11 C10 C56 C55 -8.1(2) . . . . ?
C11 C10 C56 C57 114.01(19) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C13 C14 C1 1.0(3) . . . . ?
C14 C1 C2 C3 -176.44(19) . . . . ?
C14 C1 C2 C11 4.7(3) . . . . ?
C14 C1 C15 C16 27.7(4) . . . . ?
C15 C1 C2 C3 5.9(3) . . . . ?
C15 C1 C2 C11 -172.87(19) . . . . ?
C15 C1 C14 C13 173.6(2) . . . . ?
C18 Si1 C17 Si2 -70.31(16) . . . . ?
C18 Si1 C17 Al1 160.71(13) . . . . ?
C19 Si1 C17 Si2 171.71(12) . . . . ?
C19 Si1 C17 Al1 42.72(15) . . . . ?
C20 Si1 C17 Si2 50.19(15) . . . . ?
C20 Si1 C17 Al1 -78.79(14) . . . . ?
C21 Si2 C17 Si1 33.41(17) . . . . ?
C21 Si2 C17 Al1 164.39(12) . . . . ?
C22 Si2 C17 Si1 -87.27(15) . . . . ?
C22 Si2 C17 Al1 43.71(15) . . . . ?
C23 Si2 C17 Si1 151.60(12) . . . . ?
C23 Si2 C17 Al1 -77.42(14) . . . . ?
C25 Si3 C24 Si4 80.04(16) . . . . ?
C25 Si3 C24 Al1 -64.90(17) . . . . ?
C26 Si3 C24 Si4 -159.30(12) . . . . ?
C26 Si3 C24 Al1 55.77(15) . . . . ?
C27 Si3 C24 Si4 -42.44(16) . . . . ?
C27 Si3 C24 Al1 172.63(12) . . . . ?
C28 Si4 C24 Si3 -41.01(16) . . . . ?
C28 Si4 C24 Al1 102.08(14) . . . . ?
C29 Si4 C24 Si3 80.13(15) . . . . ?
C29 Si4 C24 Al1 -136.78(13) . . . . ?
C30 Si4 C24 Si3 -160.48(13) . . . . ?
C30 Si4 C24 Al1 -17.39(17) . . . . ?
C31 C8 C9 C4 -171.63(19) . . . . ?
C31 C8 C9 C10 5.2(3) . . . . ?
C34 Si5 C33 Si6 -74.92(17) . . . . ?
C34 Si5 C33 Al2 159.36(14) . . . . ?
C35 Si5 C33 Si6 167.65(14) . . . . ?
C35 Si5 C33 Al2 41.92(17) . . . . ?
C36 Si5 C33 Si6 47.15(17) . . . . ?
C36 Si5 C33 Al2 -78.57(15) . . . . ?
C37 Si6 C33 Si5 -86.03(15) . . . . ?
C37 Si6 C33 Al2 42.14(16) . . . . ?
C38 Si6 C33 Si5 154.72(15) . . . . ?
C38 Si6 C33 Al2 -77.11(16) . . . . ?
C39 Si6 C33 Si5 35.75(18) . . . . ?
C39 Si6 C33 Al2 163.93(13) . . . . ?
C41 Si7 C40 Si8 85.68(14) . . . . ?
C41 Si7 C40 Al2 -57.99(15) . . . . ?
C42 Si7 C40 Si8 -152.80(13) . . . . ?
C42 Si7 C40 Al2 63.53(15) . . . . ?
C43 Si7 C40 Si8 -35.34(16) . . . . ?
C43 Si7 C40 Al2 -179.00(12) . . . . ?
C44 Si8 C40 Si7 77.15(16) . . . . ?
C44 Si8 C40 Al2 -140.35(14) . . . . ?
C45 Si8 C40 Si7 -164.83(13) . . . . ?
C45 Si8 C40 Al2 -22.34(18) . . . . ?
C46 Si8 C40 Si7 -44.63(17) . . . . ?
C46 Si8 C40 Al2 97.86(16) . . . . ?
C47 C48 C49 C3 -96.3(2) . . . . ?
C47 C48 C49 C50 138.1(2) . . . . ?
C47 C48 C57 C56 177.05(18) . . . . ?
C47 C48 C57 C58 -2.8(3) . . . . ?
C47 C61 C62 Al3 -179.71(16) . . . . ?
C48 C47 C60 C59 -0.1(3) . . . . ?
C48 C47 C61 C62 -152.2(2) . . . . ?
C48 C49 C50 C51 -132.4(2) . . . . ?
C48 C49 C50 C55 45.1(2) . . . . ?
C48 C57 C58 C59 1.6(3) . . . . ?
C49 C3 C4 C5 105.2(2) . . . . ?
C49 C3 C4 C9 -75.7(2) . . . . ?
C49 C48 C57 C56 0.1(3) . . . . ?
C49 C48 C57 C58 -179.78(18) . . . . ?
C49 C50 C51 C52 178.2(2) . . . . ?
C49 C50 C55 C54 178.93(19) . . . . ?
C49 C50 C55 C56 1.5(3) . . . . ?
C50 C51 C52 C53 1.3(4) . . . . ?
C50 C55 C56 C10 79.6(2) . . . . ?
C50 C55 C56 C57 -46.1(2) . . . . ?
C51 C50 C55 C54 -3.4(3) . . . . ?
C51 C50 C55 C56 179.08(19) . . . . ?
C51 C52 C53 C54 -0.7(4) . . . . ?
C52 C53 C54 C55 -1.9(3) . . . . ?
C52 C53 C54 C77 177.2(2) . . . . ?
C53 C54 C55 C50 4.0(3) . . . . ?
C53 C54 C55 C56 -178.7(2) . . . . ?
C53 C54 C77 C78 28.6(4) . . . . ?
C54 C55 C56 C10 -97.8(2) . . . . ?
C54 C55 C56 C57 136.4(2) . . . . ?
C54 C77 C78 Al4 168.31(17) . . . . ?
C55 C50 C51 C52 0.7(3) . . . . ?
C55 C54 C77 C78 -152.3(2) . . . . ?
C55 C56 C57 C48 46.4(2) . . . . ?
C55 C56 C57 C58 -133.8(2) . . . . ?
C56 C10 C11 C2 -75.9(2) . . . . ?
C56 C10 C11 C12 106.6(2) . . . . ?
C56 C57 C58 C59 -178.20(19) . . . . ?
C57 C48 C49 C3 80.6(2) . . . . ?
C57 C48 C49 C50 -45.0(2) . . . . ?
C57 C58 C59 C60 0.2(3) . . . . ?
C58 C59 C60 C47 -1.0(3) . . . . ?
C60 C47 C48 C49 178.77(19) . . . . ?
C60 C47 C48 C57 2.0(3) . . . . ?
C60 C47 C61 C62 31.0(3) . . . . ?
C61 C47 C48 C49 1.9(3) . . . . ?
C61 C47 C48 C57 -174.85(19) . . . . ?
C61 C47 C60 C59 176.7(2) . . . . ?
C64 Si9 C63 Si10 153.11(12) . . . . ?
C64 Si9 C63 Al3 -65.90(14) . . . . ?
C65 Si9 C63 Si10 -84.78(14) . . . . ?
C65 Si9 C63 Al3 56.20(15) . . . . ?
C66 Si9 C63 Si10 36.27(16) . . . . ?
C66 Si9 C63 Al3 177.25(11) . . . . ?
C67 Si10 C63 Si9 49.43(16) . . . . ?
C67 Si10 C63 Al3 -91.13(14) . . . . ?
C68 Si10 C63 Si9 -72.62(15) . . . . ?
C68 Si10 C63 Al3 146.82(12) . . . . ?
C69 Si10 C63 Si9 170.02(12) . . . . ?
C69 Si10 C63 Al3 29.46(16) . . . . ?
C71 Si11 C70 Si12 -149.98(12) . . . . ?
C71 Si11 C70 Al3 82.88(13) . . . . ?
C72 Si11 C70 Si12 -30.65(16) . . . . ?
C72 Si11 C70 Al3 -157.79(12) . . . . ?
C73 Si11 C70 Si12 88.71(13) . . . . ?
C73 Si11 C70 Al3 -38.43(14) . . . . ?
C74 Si12 C70 Si11 73.00(14) . . . . ?
C74 Si12 C70 Al3 -162.61(11) . . . . ?
C75 Si12 C70 Si11 -51.55(14) . . . . ?
C75 Si12 C70 Al3 72.84(13) . . . . ?
C76 Si12 C70 Si11 -171.85(11) . . . . ?
C76 Si12 C70 Al3 -47.46(15) . . . . ?
C77 C54 C55 C50 -175.10(19) . . . . ?
C77 C54 C55 C56 2.2(3) . . . . ?
C80 Si13 C79 Si14 155.48(12) . . . . ?
C80 Si13 C79 Al4 -60.32(15) . . . . ?
C81 Si13 C79 Si14 -83.36(14) . . . . ?
C81 Si13 C79 Al4 60.84(15) . . . . ?
C82 Si13 C79 Si14 38.81(16) . . . . ?
C82 Si13 C79 Al4 -176.99(12) . . . . ?
C83 Si14 C79 Si13 42.35(16) . . . . ?
C83 Si14 C79 Al4 -101.12(15) . . . . ?
C84 Si14 C79 Si13 163.04(15) . . . . ?
C84 Si14 C79 Al4 19.56(19) . . . . ?
C85 Si14 C79 Si13 -77.88(15) . . . . ?
C85 Si14 C79 Al4 138.65(14) . . . . ?
C87 Si15 C86 Si16 -151.21(15) . . . . ?
C87 Si15 C86 Al4 79.66(17) . . . . ?
C88 Si15 C86 Si16 -33.6(2) . . . . ?
C88 Si15 C86 Al4 -162.69(18) . . . . ?
C89 Si15 C86 Si16 87.15(16) . . . . ?
C89 Si15 C86 Al4 -41.99(17) . . . . ?
C90 Si16 C86 Si15 -53.78(17) . . . . ?
C90 Si16 C86 Al4 73.71(15) . . . . ?
C91 Si16 C86 Si15 -174.29(13) . . . . ?
C91 Si16 C86 Al4 -46.80(17) . . . . ?
C92 Si16 C86 Si15 68.85(16) . . . . ?
C92 Si16 C86 Al4 -163.66(13) . . . . ?
C93 N1 C96 C95 3.1(3) . . . . ?
C94 N2 C95 C96 -1.0(3) . . . . ?
C95 N2 C94 C93 3.4(3) . . . . ?
C96 N1 C93 C94 -0.8(3) . . . . ?
C97 N3 C100 C99 3.6(3) . . . . ?
C98 N4 C99 C100 -2.0(3) . . . . ?
C99 N4 C98 C97 3.2(3) . . . . ?
C100 N3 C97 C98 -2.4(3) . . . . ?
C101 C102 C103 C104 0.7(4) . . . . ?
C102 C101 C106 C105 0.0(4) . . . . ?
C102 C103 C104 C105 -0.6(4) . . . . ?
C103 C104 C105 C106 0.2(4) . . . . ?
C104 C105 C106 C101 0.1(4) . . . . ?
C106 C101 C102 C103 -0.4(4) . . . . ?
C107 C108 C109 C110 1.0(5) . . . . ?
C108 C107 C112 C111 2.0(5) . . . . ?
C108 C109 C110 C111 0.3(6) . . . . ?
C109 C110 C111 C112 -0.4(6) . . . . ?
C110 C111 C112 C107 -0.7(5) . . . . ?
C112 C107 C108 C109 -2.1(5) . . . . ?
C113 C114 C115 C116 -1.9(5) . . . . ?
C114 C113 C118 C117 1.2(5) . . . . ?
C114 C115 C116 C117 1.7(5) . . . . ?
C115 C116 C117 C118 -0.2(5) . . . . ?
C116 C117 C118 C113 -1.3(5) . . . . ?
C118 C113 C114 C115 0.4(5) . . . . ?
C119 C120 C121 C122 -3.1(8) . . . . ?
C120 C119 C124 C123 1.9(6) . . . . ?
C120 C121 C122 C123 1.5(10) . . . . ?
C121 C122 C123 C124 1.8(10) . . . . ?
C122 C123 C124 C119 -3.5(8) . . . . ?
C124 C119 C120 C121 1.4(6) . . . . ?
C125 C126 C127 C128 0.1(5) . . . . ?
C126 C125 C130 C129 0.0(5) . . . . ?
C126 C127 C128 C129 -0.4(5) . . . . ?
C127 C128 C129 C130 0.5(5) . . . . ?
C128 C129 C130 C125 -0.4(5) . . . . ?
C130 C125 C126 C127 0.1(5) . . . . ?
C131 C132 C133 C134 -0.1(5) . . . . ?
C132 C131 C136 C135 -1.4(5) . . . . ?
C132 C133 C134 C135 -0.6(5) . . . . ?
C133 C134 C135 C136 0.3(5) . . . . ?
C134 C135 C136 C131 0.7(5) . . . . ?
C136 C131 C132 C133 1.1(5) . . . . ?
C137 C138 C139 C140 0.4(6) . . . . ?
C138 C137 C142 C141 0.7(5) . . . . ?
C138 C139 C140 C141 -0.8(6) . . . . ?
C139 C140 C141 C142 1.1(5) . . . . ?
C140 C141 C142 C137 -1.1(5) . . . . ?
C142 C137 C138 C139 -0.3(6) . . . . ?
C143 C144 C145 C146 -1.2(7) . . . . ?
C144 C143 C148 C147 -3.1(7) . . . . ?
C144 C145 C146 C147 -1.6(7) . . . . ?
C145 C146 C147 C148 2.1(7) . . . . ?
C146 C147 C148 C143 0.2(6) . . . . ?
C148 C143 C144 C145 3.5(7) . . . . ?
C149 C150 C151 C152 0.0(5) . . . . ?
C150 C149 C154 C153 0.4(4) . . . . ?
C150 C151 C152 C153 0.0(5) . . . . ?
C151 C152 C153 C154 0.2(4) . . . . ?
C152 C153 C154 C149 -0.4(4) . . . . ?
C154 C149 C150 C151 -0.1(5) . . . . ?
C155 C156 C157 C155 -0.6(8) . . . 2_767 ?
C157 C155 C156 C157 0.6(8) 2_767 . . . ?
C158 C159 C160 C158 0.0(5) . . . 2_656 ?
C160 C158 C159 C160 0.0(6) 2_656 . . . ?

_olex2_date_sample_data_collection 2022-06-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.696
