#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:39:55 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130970.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130970
loop_
_publ_author_name
'Queen, Joshua D.'
'Power, Philip P.'
_publ_section_title
;
 Comproportionation of a dialuminyne with alane or dialane dihalides as a
 clean route to dialuminenes.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              43
_journal_page_last               46
_journal_paper_doi               10.1039/d2cc05646a
_journal_volume                  59
_journal_year                    2022
_chemical_formula_moiety         '0.5(C66 H90 Al2 Na2 Si2), 1.5(C7 H8)'
_chemical_formula_sum            'C43.5 H57 Al Na Si'
_chemical_formula_weight         657.95
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-11 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                98.4810(10)
_cell_angle_beta                 90.4220(10)
_cell_angle_gamma                106.9270(10)
_cell_formula_units_Z            4
_cell_length_a                   11.4744(10)
_cell_length_b                   17.7494(15)
_cell_length_c                   21.1607(18)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    90.15
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.78
_cell_volume                     4072.1(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.671
_diffrn_source_current           25.0
_diffrn_source_power             1.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0445 before and 0.0325 after correction.
The Ratio of minimum to maximum transmission is 0.8645.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.629
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.282
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         18661
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0496
_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)+(0.0812P)²+1.7856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14882
_reflns_number_total             18661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05646a2.cif
_cod_data_source_block           jq20fmi
_cod_depositor_comments
'Adding full bibliography for 7130967--7130970.cif.'
_cod_original_formula_sum        'C43.50 H57 Al Na Si'
_cod_database_code               7130970
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.930
_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. Restrained distances
 C71-C77 = C71B-C77B = C81-C87
 1.5 with sigma of 0.01
 C101-C107
 1.5 with sigma of 0.01
 C91-C97 = C91B-C97B
 1.5 with sigma of 0.01
 C102-C107 \\sim C106-C107
 with sigma of 0.01
 C72-C77 \\sim C76-C77 \\sim C72B-C77B \\sim C76B-C77B \\sim C82-C87 \\sim
C86-C87
 with sigma of 0.01
 C92-C97 \\sim C96-C97 \\sim C92B-C97B \\sim C96B-C97B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C92 \\sim C92B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Others
 Fixed Sof: C71(0.5) C72(0.5) H72(0.5) C73(0.5) H73(0.5) C74(0.5) H74(0.5)
 C75(0.5) H75(0.5) C76(0.5) H76(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5)
 C71B(0.5) C72B(0.5) H72B(0.5) C73B(0.5) H73B(0.5) C74B(0.5) H74B(0.5)
 C75B(0.5) H75B(0.5) C76B(0.5) H76B(0.5) C77B(0.5) H77D(0.5) H77E(0.5)
 H77F(0.5) C81(0.5) C82(0.5) H82(0.5) C83(0.5) H83(0.5) C84(0.5) H84(0.5)
 C85(0.5) H85(0.5) C86(0.5) H86(0.5) C87(0.5) H87A(0.5) H87B(0.5) H87C(0.5)
 C91(0.81) C92(0.81) H92(0.81) C93(0.81) H93(0.81) C94(0.81) H94(0.81)
 C95(0.81) H95(0.81) C96(0.81) H96(0.81) C97(0.81) H97A(0.81) H97B(0.81)
 H97C(0.81) C91B(0.19) C92B(0.19) H92B(0.19) C93B(0.19) H93B(0.19) C94B(0.19)
 H94B(0.19) C95B(0.19) H95B(0.19) C96B(0.19) H96B(0.19) C97B(0.19) H97D(0.19)
 H97E(0.19) H97F(0.19) C101(0.5) C102(0.5) H102(0.5) C103(0.5) H103(0.5)
 C104(0.5) H104(0.5) C105(0.5) H105(0.5) C106(0.5) H106(0.5) C107(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C13(H13), C16(H16), C21(H21), C22(H22), C23(H23),
 C25(H25), C28(H28), C42(H42), C43(H43), C44(H44), C46(H46), C49(H49), C54(H54),
  C55(H55), C56(H56), C58(H58), C61(H61)
5.b Me refined with riding coordinates:
 C87(H87A,H87B,H87C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C36(H36), C38(H38), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C72B(H72B), C73B(H73B), C74B(H74B), C75B(H75B), C76B(H76B), C82(H82),
  C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93), C94(H94),
 C95(H95), C96(H96), C92B(H92B), C93B(H93B), C94B(H94B), C95B(H95B), C96B(H96B),
  C102(H102), C103(H103), C104(H104), C105(H105), C106(H106)
5.d Fitted hexagon refined as free rotating group:
 C71(C72,C73,C74,C75,C76), C71B(C72B,C73B,C74B,C75B,C76B), C81(C82,C83,C84,C85,
 C86), C91(C92,C93,C94,C95,C96), C91B(C92B,C93B,C94B,C95B,C96B), C101(C102,C103,
 C104,C105,C106)
5.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C77(H77A,H77B,H77C), C77B(H77D,H77E,H77F), C97(H97A,H97B,H97C), C97B(H97D,H97E,
 H97F), C107(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.11027(4) 0.52684(3) 1.00438(2) 0.01982(11) Uani 1 1 d . . . A 2
Al2 Al 0.61052(4) 0.02502(3) 0.50454(2) 0.01934(11) Uani 1 1 d . . . B 2
Na1 Na -0.01734(6) 0.64643(4) 1.07311(3) 0.02853(16) Uani 1 1 d . . . A 2
Na2 Na 0.48124(6) 0.13815(4) 0.58430(3) 0.02841(15) Uani 1 1 d . . . B 2
Si1 Si 0.58316(4) 0.73669(2) 0.85186(2) 0.01918(10) Uani 1 1 d . . . A 2
Si2 Si 1.08260(4) 0.25583(2) 0.36404(2) 0.01904(10) Uani 1 1 d . . . B 2
C1 C 0.22970(13) 0.59114(8) 0.94720(7) 0.0168(3) Uani 1 1 d . . . A 2
C2 C 0.27884(13) 0.67558(8) 0.96227(7) 0.0171(3) Uani 1 1 d . . . A 2
C3 C 0.38240(13) 0.71748(8) 0.93358(7) 0.0179(3) Uani 1 1 d . . . A 2
H3 H 0.4131 0.7736 0.9457 0.021 Uiso 1 1 calc R U . A 2
C4 C 0.44222(13) 0.67910(8) 0.88757(7) 0.0178(3) Uani 1 1 d . . . A 2
C5 C 0.38928(13) 0.59647(8) 0.86903(7) 0.0172(3) Uani 1 1 d . . . A 2
H5 H 0.4245 0.5689 0.8363 0.021 Uiso 1 1 calc R U . A 2
C6 C 0.28626(13) 0.55375(8) 0.89746(7) 0.0164(3) Uani 1 1 d . . . A 2
C7 C 0.21297(13) 0.72411(8) 1.00460(7) 0.0185(3) Uani 1 1 d . . . A 2
C8 C 0.11892(14) 0.74677(9) 0.97624(8) 0.0215(3) Uani 1 1 d . . . A 2
C9 C 0.05627(15) 0.79187(9) 1.01492(8) 0.0254(3) Uani 1 1 d . . . A 2
H9 H -0.0074 0.8104 0.9948 0.030 Uiso 1 1 calc R U . A 2
C10 C 0.08627(15) 0.81480(9) 1.08016(8) 0.0258(3) Uani 1 1 d . . . A 2
H10 H 0.0475 0.8520 1.1060 0.031 Uiso 1 1 calc R U . A 2
C11 C 0.18066(15) 0.79415(9) 1.10754(8) 0.0238(3) Uani 1 1 d . . . A 2
H11 H 0.2061 0.8145 1.1537 0.029 Uiso 1 1 calc R U . A 2
C12 C 0.24563(14) 0.74892(8) 1.07085(7) 0.0200(3) Uani 1 1 d . . . A 2
C13 C 0.08592(15) 0.72519(10) 0.90442(8) 0.0255(3) Uani 1 1 d . . . A 2
H13 H 0.1305 0.6868 0.8864 0.031 Uiso 1 1 calc R U . A 2
C14 C -0.04962(18) 0.68446(14) 0.88939(10) 0.0421(5) Uani 1 1 d . . . A 2
H14A H -0.0760 0.6380 0.9115 0.063 Uiso 1 1 calc R U . A 2
H14B H -0.0647 0.6671 0.8431 0.063 Uiso 1 1 calc R U . A 2
H14C H -0.0955 0.7220 0.9038 0.063 Uiso 1 1 calc R U . A 2
C15 C 0.1294(3) 0.79888(15) 0.87185(11) 0.0651(8) Uani 1 1 d . . . A 2
H15A H 0.1074 0.7841 0.8259 0.098 Uiso 1 1 calc R U . A 2
H15B H 0.2182 0.8210 0.8785 0.098 Uiso 1 1 calc R U . A 2
H15C H 0.0906 0.8389 0.8903 0.098 Uiso 1 1 calc R U . A 2
C16 C 0.35101(15) 0.72890(9) 1.10147(7) 0.0229(3) Uani 1 1 d . . . A 2
H16 H 0.3619 0.6803 1.0746 0.028 Uiso 1 1 calc R U . A 2
C17 C 0.47019(16) 0.79686(11) 1.10189(9) 0.0312(4) Uani 1 1 d . . . A 2
H17A H 0.4888 0.8051 1.0579 0.047 Uiso 1 1 calc R U . A 2
H17B H 0.5369 0.7829 1.1218 0.047 Uiso 1 1 calc R U . A 2
H17C H 0.4609 0.8460 1.1263 0.047 Uiso 1 1 calc R U . A 2
C18 C 0.32741(17) 0.71001(11) 1.16959(8) 0.0310(4) Uani 1 1 d . . . A 2
H18A H 0.3234 0.7581 1.1979 0.046 Uiso 1 1 calc R U . A 2
H18B H 0.3938 0.6920 1.1852 0.046 Uiso 1 1 calc R U . A 2
H18C H 0.2500 0.6679 1.1692 0.046 Uiso 1 1 calc R U . A 2
C19 C 0.23161(13) 0.46679(8) 0.86985(7) 0.0173(3) Uani 1 1 d . . . A 2
C20 C 0.27724(14) 0.40760(8) 0.88935(7) 0.0186(3) Uani 1 1 d . . . A 2
C21 C 0.22607(15) 0.32767(9) 0.86073(7) 0.0230(3) Uani 1 1 d . . . A 2
H21 H 0.2620 0.2860 0.8720 0.028 Uiso 1 1 calc R U . A 2
C22 C 0.13168(16) 0.30664(9) 0.81395(8) 0.0249(3) Uani 1 1 d . . . A 2
H22 H 0.1020 0.2506 0.7909 0.030 Uiso 1 1 calc R U . A 2
C23 C 0.08743(15) 0.36529(9) 0.79473(8) 0.0245(3) Uani 1 1 d . . . A 2
H23 H 0.0224 0.3502 0.7595 0.029 Uiso 1 1 calc R U . A 2
C24 C 0.13614(14) 0.44577(9) 0.82180(7) 0.0208(3) Uani 1 1 d . . . A 2
C25 C 0.38313(15) 0.42911(9) 0.93911(7) 0.0225(3) Uani 1 1 d . . . A 2
H25 H 0.3902 0.4834 0.9629 0.027 Uiso 1 1 calc R U . A 2
C26 C 0.50284(16) 0.43352(11) 0.90562(9) 0.0308(4) Uani 1 1 d . . . A 2
H26A H 0.4965 0.3818 0.8797 0.046 Uiso 1 1 calc R U . A 2
H26B H 0.5704 0.4468 0.9379 0.046 Uiso 1 1 calc R U . A 2
H26C H 0.5179 0.4747 0.8780 0.046 Uiso 1 1 calc R U . A 2
C27 C 0.36451(18) 0.37178(11) 0.98806(9) 0.0330(4) Uani 1 1 d . . . A 2
H27A H 0.2861 0.3677 1.0075 0.050 Uiso 1 1 calc R U . A 2
H27B H 0.4305 0.3919 1.0214 0.050 Uiso 1 1 calc R U . A 2
H27C H 0.3650 0.3190 0.9666 0.050 Uiso 1 1 calc R U . A 2
C28 C 0.09016(16) 0.50907(9) 0.79733(8) 0.0262(3) Uani 1 1 d . . . A 2
H28 H 0.1107 0.5570 0.8315 0.031 Uiso 1 1 calc R U . A 2
C29 C 0.15817(19) 0.53395(13) 0.73789(10) 0.0404(5) Uani 1 1 d . . . A 2
H29A H 0.2463 0.5521 0.7484 0.061 Uiso 1 1 calc R U . A 2
H29B H 0.1327 0.5774 0.7241 0.061 Uiso 1 1 calc R U . A 2
H29C H 0.1389 0.4883 0.7033 0.061 Uiso 1 1 calc R U . A 2
C30 C -0.04858(17) 0.48300(11) 0.78305(9) 0.0352(4) Uani 1 1 d . . . A 2
H30A H -0.0705 0.4394 0.7468 0.053 Uiso 1 1 calc R U . A 2
H30B H -0.0735 0.5282 0.7725 0.053 Uiso 1 1 calc R U . A 2
H30C H -0.0901 0.4648 0.8207 0.053 Uiso 1 1 calc R U . A 2
C31 C 0.54078(18) 0.79765(11) 0.79567(9) 0.0340(4) Uani 1 1 d . . . A 2
H31A H 0.4848 0.7623 0.7612 0.051 Uiso 1 1 calc R U . A 2
H31B H 0.6145 0.8282 0.7773 0.051 Uiso 1 1 calc R U . A 2
H31C H 0.5008 0.8343 0.8190 0.051 Uiso 1 1 calc R U . A 2
C32 C 0.68995(15) 0.80504(10) 0.91749(8) 0.0273(3) Uani 1 1 d . . . A 2
H32A H 0.6514 0.8437 0.9390 0.041 Uiso 1 1 calc R U . A 2
H32B H 0.7654 0.8334 0.8993 0.041 Uiso 1 1 calc R U . A 2
H32C H 0.7089 0.7738 0.9485 0.041 Uiso 1 1 calc R U . A 2
C33 C 0.65816(16) 0.66601(10) 0.80718(8) 0.0293(4) Uani 1 1 d . . . A 2
H33A H 0.6712 0.6296 0.8352 0.044 Uiso 1 1 calc R U . A 2
H33B H 0.7368 0.6962 0.7931 0.044 Uiso 1 1 calc R U . A 2
H33C H 0.6057 0.6352 0.7698 0.044 Uiso 1 1 calc R U . A 2
C34 C 0.73160(13) 0.09514(8) 0.45162(7) 0.0165(3) Uani 1 1 d . . . B 2
C35 C 0.77782(13) 0.17936(8) 0.47093(7) 0.0163(3) Uani 1 1 d . . . B 2
C36 C 0.88023(13) 0.22558(8) 0.44447(7) 0.0175(3) Uani 1 1 d . . . B 2
H36 H 0.9085 0.2813 0.4593 0.021 Uiso 1 1 calc R U . B 2
C37 C 0.94278(13) 0.19214(8) 0.39660(7) 0.0172(3) Uani 1 1 d . . . B 2
C38 C 0.89335(13) 0.11019(8) 0.37395(7) 0.0169(3) Uani 1 1 d . . . B 2
H38 H 0.9305 0.0861 0.3400 0.020 Uiso 1 1 calc R U . B 2
C39 C 0.79087(13) 0.06319(8) 0.40010(7) 0.0158(3) Uani 1 1 d . . . B 2
C40 C 0.70900(13) 0.22260(8) 0.51609(7) 0.0180(3) Uani 1 1 d . . . B 2
C41 C 0.61225(14) 0.24490(9) 0.49027(8) 0.0223(3) Uani 1 1 d . . . B 2
C42 C 0.54737(15) 0.28540(9) 0.53148(8) 0.0257(3) Uani 1 1 d . . . B 2
H42 H 0.4819 0.3040 0.5132 0.031 Uiso 1 1 calc R U . B 2
C43 C 0.57763(15) 0.30432(9) 0.59674(8) 0.0262(3) Uani 1 1 d . . . B 2
H43 H 0.5379 0.3394 0.6245 0.031 Uiso 1 1 calc R U . B 2
C44 C 0.67410(15) 0.28364(9) 0.62188(8) 0.0240(3) Uani 1 1 d . . . B 2
H44 H 0.7000 0.3017 0.6682 0.029 Uiso 1 1 calc R U . B 2
C45 C 0.74103(14) 0.24238(8) 0.58251(7) 0.0201(3) Uani 1 1 d . . . B 2
C46 C 0.57948(16) 0.22755(11) 0.41846(8) 0.0288(4) Uani 1 1 d . . . B 2
H46 H 0.6177 0.1861 0.3993 0.035 Uiso 1 1 calc R U . B 2
C47 C 0.44270(17) 0.19446(13) 0.40229(9) 0.0376(4) Uani 1 1 d . . . B 2
H47A H 0.4090 0.1477 0.4233 0.056 Uiso 1 1 calc R U . B 2
H47B H 0.4280 0.1790 0.3559 0.056 Uiso 1 1 calc R U . B 2
H47C H 0.4032 0.2354 0.4173 0.056 Uiso 1 1 calc R U . B 2
C48 C 0.6349(3) 0.30238(17) 0.38822(12) 0.0626(7) Uani 1 1 d . . . B 2
H48A H 0.5971 0.3437 0.4049 0.094 Uiso 1 1 calc R U . B 2
H48B H 0.6202 0.2894 0.3417 0.094 Uiso 1 1 calc R U . B 2
H48C H 0.7230 0.3220 0.3988 0.094 Uiso 1 1 calc R U . B 2
C49 C 0.84676(15) 0.22057(9) 0.61086(7) 0.0235(3) Uani 1 1 d . . . B 2
H49 H 0.8584 0.1740 0.5816 0.028 Uiso 1 1 calc R U . B 2
C50 C 0.82283(17) 0.19589(11) 0.67721(8) 0.0316(4) Uani 1 1 d . . . B 2
H50A H 0.8184 0.2419 0.7079 0.047 Uiso 1 1 calc R U . B 2
H50B H 0.8894 0.1767 0.6910 0.047 Uiso 1 1 calc R U . B 2
H50C H 0.7455 0.1532 0.6751 0.047 Uiso 1 1 calc R U . B 2
C51 C 0.96532(16) 0.28953(11) 0.61385(9) 0.0318(4) Uani 1 1 d . . . B 2
H51A H 0.9844 0.3010 0.5706 0.048 Uiso 1 1 calc R U . B 2
H51B H 1.0322 0.2745 0.6325 0.048 Uiso 1 1 calc R U . B 2
H51C H 0.9551 0.3371 0.6404 0.048 Uiso 1 1 calc R U . B 2
C52 C 0.73890(13) -0.02219(8) 0.36759(7) 0.0169(3) Uani 1 1 d . . . B 2
C53 C 0.78261(14) -0.08357(9) 0.38436(7) 0.0186(3) Uani 1 1 d . . . B 2
C54 C 0.73318(15) -0.16165(9) 0.35161(7) 0.0227(3) Uani 1 1 d . . . B 2
H54 H 0.7669 -0.2047 0.3617 0.027 Uiso 1 1 calc R U . B 2
C55 C 0.64280(15) -0.17904(9) 0.30302(8) 0.0247(3) Uani 1 1 d . . . B 2
H55 H 0.6139 -0.2338 0.2776 0.030 Uiso 1 1 calc R U . B 2
C56 C 0.60096(15) -0.11818(9) 0.28606(7) 0.0243(3) Uani 1 1 d . . . B 2
H56 H 0.5390 -0.1304 0.2496 0.029 Uiso 1 1 calc R U . B 2
C57 C 0.64771(14) -0.03931(9) 0.31769(7) 0.0201(3) Uani 1 1 d . . . B 2
C58 C 0.88620(14) -0.06567(9) 0.43512(7) 0.0214(3) Uani 1 1 d . . . B 2
H58 H 0.8904 -0.0137 0.4623 0.026 Uiso 1 1 calc R U . B 2
C59 C 0.86759(18) -0.12903(10) 0.47931(8) 0.0311(4) Uani 1 1 d . . . B 2
H59A H 0.7880 -0.1366 0.4981 0.047 Uiso 1 1 calc R U . B 2
H59B H 0.9322 -0.1114 0.5135 0.047 Uiso 1 1 calc R U . B 2
H59C H 0.8708 -0.1795 0.4545 0.047 Uiso 1 1 calc R U . B 2
C60 C 1.00766(16) -0.05560(11) 0.40231(8) 0.0288(4) Uani 1 1 d . . . B 2
H60A H 1.0038 -0.1045 0.3730 0.043 Uiso 1 1 calc R U . B 2
H60B H 1.0742 -0.0450 0.4348 0.043 Uiso 1 1 calc R U . B 2
H60C H 1.0225 -0.0108 0.3783 0.043 Uiso 1 1 calc R U . B 2
C61 C 0.60318(15) 0.02615(9) 0.29607(8) 0.0249(3) Uani 1 1 d . . . B 2
H61 H 0.6269 0.0732 0.3310 0.030 Uiso 1 1 calc R U . B 2
C62 C 0.46392(17) 0.00232(12) 0.28439(10) 0.0353(4) Uani 1 1 d . . . B 2
H62A H 0.4385 -0.0412 0.2482 0.053 Uiso 1 1 calc R U . B 2
H62B H 0.4401 0.0483 0.2748 0.053 Uiso 1 1 calc R U . B 2
H62C H 0.4244 -0.0153 0.3228 0.053 Uiso 1 1 calc R U . B 2
C63 C 0.66818(19) 0.05197(13) 0.23619(10) 0.0400(5) Uani 1 1 d . . . B 2
H63A H 0.7567 0.0670 0.2448 0.060 Uiso 1 1 calc R U . B 2
H63B H 0.6455 0.0977 0.2250 0.060 Uiso 1 1 calc R U . B 2
H63C H 0.6438 0.0077 0.2005 0.060 Uiso 1 1 calc R U . B 2
C64 C 1.03893(18) 0.32565(11) 0.31680(9) 0.0351(4) Uani 1 1 d . . . B 2
H64A H 1.1120 0.3589 0.2998 0.053 Uiso 1 1 calc R U . B 2
H64B H 1.0006 0.3598 0.3446 0.053 Uiso 1 1 calc R U . B 2
H64C H 0.9813 0.2949 0.2813 0.053 Uiso 1 1 calc R U . B 2
C65 C 1.18932(15) 0.31666(10) 0.43263(8) 0.0280(3) Uani 1 1 d . . . B 2
H65A H 1.2094 0.2811 0.4594 0.042 Uiso 1 1 calc R U . B 2
H65B H 1.1502 0.3522 0.4583 0.042 Uiso 1 1 calc R U . B 2
H65C H 1.2642 0.3485 0.4161 0.042 Uiso 1 1 calc R U . B 2
C66 C 1.15769(16) 0.19078(10) 0.31236(9) 0.0304(4) Uani 1 1 d . . . B 2
H66A H 1.1714 0.1505 0.3362 0.046 Uiso 1 1 calc R U . B 2
H66B H 1.2361 0.2234 0.2998 0.046 Uiso 1 1 calc R U . B 2
H66C H 1.1050 0.1643 0.2740 0.046 Uiso 1 1 calc R U . B 2
C71 C 0.4489(2) 0.46487(14) 0.60676(10) 0.0284(7) Uani 0.5 1 d DG . P C 1
C72 C 0.3379(2) 0.41024(14) 0.61537(11) 0.0318(8) Uani 0.5 1 d DG . P C 1
H72 H 0.2772 0.3913 0.5813 0.038 Uiso 0.5 1 calc R U P C 1
C73 C 0.31575(19) 0.38324(14) 0.67382(12) 0.0337(10) Uani 0.5 1 d G . P C 1
H73 H 0.2399 0.3459 0.6797 0.040 Uiso 0.5 1 calc R U P C 1
C74 C 0.4046(3) 0.41088(15) 0.72364(9) 0.0324(11) Uani 0.5 1 d G . P C 1
H74 H 0.3895 0.3924 0.7636 0.039 Uiso 0.5 1 calc R U P C 1
C75 C 0.5156(2) 0.46551(15) 0.71503(11) 0.0307(8) Uani 0.5 1 d G . P C 1
H75 H 0.5763 0.4844 0.7491 0.037 Uiso 0.5 1 calc R U P C 1
C76 C 0.53774(19) 0.49251(14) 0.65658(13) 0.0252(9) Uani 0.5 1 d DG . P C 1
H76 H 0.6136 0.5299 0.6507 0.030 Uiso 0.5 1 calc R U P C 1
C77 C 0.4793(4) 0.4922(2) 0.54277(17) 0.0434(9) Uani 0.5 1 d D . P C 1
H77A H 0.5380 0.4669 0.5226 0.065 Uiso 0.5 1 calc R U P C 1
H77B H 0.5149 0.5502 0.5492 0.065 Uiso 0.5 1 calc R U P C 1
H77C H 0.4047 0.4771 0.5151 0.065 Uiso 0.5 1 calc R U P C 1
C71B C 0.4069(3) 0.4496(2) 0.64328(15) 0.0553(12) Uani 0.5 1 d DG . P D 2
C72B C 0.3756(3) 0.40791(18) 0.69437(17) 0.0492(16) Uani 0.5 1 d DG . P D 2
H72B H 0.2932 0.3780 0.6981 0.059 Uiso 0.5 1 calc R U P D 2
C73B C 0.4648(4) 0.40993(19) 0.73992(14) 0.0529(15) Uani 0.5 1 d G . P D 2
H73B H 0.4434 0.3814 0.7748 0.063 Uiso 0.5 1 calc R U P D 2
C74B C 0.5853(3) 0.4536(2) 0.73439(15) 0.0694(17) Uani 0.5 1 d G . P D 2
H74B H 0.6463 0.4550 0.7655 0.083 Uiso 0.5 1 calc R U P D 2
C75B C 0.6166(3) 0.49534(19) 0.68331(18) 0.0673(16) Uani 0.5 1 d G . P D 2
H75B H 0.6990 0.5252 0.6795 0.081 Uiso 0.5 1 calc R U P D 2
C76B C 0.5274(4) 0.4933(2) 0.63775(16) 0.0493(17) Uani 0.5 1 d DG . P D 2
H76B H 0.5488 0.5218 0.6028 0.059 Uiso 0.5 1 calc R U P D 2
C77B C 0.3139(5) 0.4480(4) 0.5946(3) 0.0755(17) Uani 0.5 1 d D . P D 2
H77D H 0.2366 0.4093 0.6019 0.113 Uiso 0.5 1 calc R U P D 2
H77E H 0.3404 0.4325 0.5520 0.113 Uiso 0.5 1 calc R U P D 2
H77F H 0.3028 0.5011 0.5976 0.113 Uiso 0.5 1 calc R U P D 2
C81 C 0.4470(3) -0.0026(2) 0.04331(11) 0.0321(10) Uani 0.5 1 d DG . P E -1
C82 C 0.3953(4) -0.0513(2) -0.01356(13) 0.0442(15) Uani 0.5 1 d DG . P E -1
H82 H 0.3155 -0.0874 -0.0147 0.053 Uiso 0.5 1 calc R U P E -1
C83 C 0.4604(5) -0.0473(3) -0.06873(11) 0.0487(15) Uani 0.5 1 d G . P E -1
H83 H 0.4251 -0.0806 -0.1076 0.058 Uiso 0.5 1 calc R U P E -1
C84 C 0.5772(5) 0.0054(3) -0.06703(16) 0.0449(13) Uani 0.5 1 d G . P E -1
H84 H 0.6217 0.0082 -0.1047 0.054 Uiso 0.5 1 calc R U P E -1
C85 C 0.6289(4) 0.0542(3) -0.01016(19) 0.0485(15) Uani 0.5 1 d G . P E -1
H85 H 0.7087 0.0902 -0.0090 0.058 Uiso 0.5 1 calc R U P E -1
C86 C 0.5638(3) 0.0501(2) 0.04501(14) 0.0408(14) Uani 0.5 1 d DG . P E -1
H86 H 0.5992 0.0835 0.0839 0.049 Uiso 0.5 1 calc R U P E -1
C87 C 0.3755(4) -0.0049(2) 0.10235(19) 0.0443(10) Uani 0.5 1 d D . P E -1
H87A H 0.4251 0.0328 0.1378 0.067 Uiso 0.5 1 calc R U P E -1
H87B H 0.3013 0.0097 0.0945 0.067 Uiso 0.5 1 calc R U P E -1
H87C H 0.3532 -0.0589 0.1134 0.067 Uiso 0.5 1 calc R U P E -1
C91 C 0.09127(16) 0.03620(12) 0.87852(8) 0.0415(6) Uani 0.81 1 d DG . P F 1
C92 C -0.03018(18) -0.00955(13) 0.87617(8) 0.0433(6) Uani 0.81 1 d DG U P F 1
H92 H -0.0606 -0.0376 0.9104 0.052 Uiso 0.81 1 calc R U P F 1
C93 C -0.10717(14) -0.01421(11) 0.82378(9) 0.0464(6) Uani 0.81 1 d G . P F 1
H93 H -0.1902 -0.0455 0.8222 0.056 Uiso 0.81 1 calc R U P F 1
C94 C -0.0627(2) 0.02687(13) 0.77375(8) 0.0450(6) Uani 0.81 1 d G . P F 1
H94 H -0.1153 0.0237 0.7379 0.054 Uiso 0.81 1 calc R U P F 1
C95 C 0.0587(2) 0.07262(15) 0.77610(9) 0.0457(9) Uani 0.81 1 d G . P F 1
H95 H 0.0891 0.1007 0.7419 0.055 Uiso 0.81 1 calc R U P F 1
C96 C 0.13574(15) 0.07729(13) 0.82849(11) 0.0453(9) Uani 0.81 1 d DG . P F 1
H96 H 0.2187 0.1086 0.8301 0.054 Uiso 0.81 1 calc R U P F 1
C97 C 0.1755(3) 0.0421(2) 0.93573(17) 0.0700(10) Uani 0.81 1 d D . P F 1
H97A H 0.2078 0.0979 0.9558 0.105 Uiso 0.81 1 calc R U P F 1
H97B H 0.2432 0.0215 0.9216 0.105 Uiso 0.81 1 calc R U P F 1
H97C H 0.1300 0.0105 0.9668 0.105 Uiso 0.81 1 calc R U P F 1
C91B C -0.0285(7) 0.0231(5) 0.8142(3) 0.051(3) Uani 0.19 1 d DG . P G 2
C92B C -0.0286(7) -0.0047(6) 0.8723(4) 0.0422(12) Uani 0.19 1 d DG U P G 2
H92B H -0.1011 -0.0395 0.8851 0.051 Uiso 0.19 1 calc R U P G 2
C93B C 0.0774(8) 0.0185(6) 0.9115(4) 0.069(5) Uani 0.19 1 d G . P G 2
H93B H 0.0774 -0.0005 0.9512 0.083 Uiso 0.19 1 calc R U P G 2
C94B C 0.1836(7) 0.0694(6) 0.8926(5) 0.055(3) Uani 0.19 1 d G . P G 2
H94B H 0.2561 0.0852 0.9195 0.067 Uiso 0.19 1 calc R U P G 2
C95B C 0.1837(7) 0.0971(8) 0.8345(6) 0.099(9) Uani 0.19 1 d G . P G 2
H95B H 0.2563 0.1319 0.8217 0.119 Uiso 0.19 1 calc R U P G 2
C96B C 0.0777(9) 0.0740(7) 0.7953(4) 0.067(7) Uani 0.19 1 d DG . P G 2
H96B H 0.0778 0.0929 0.7556 0.080 Uiso 0.19 1 calc R U P G 2
C97B C -0.1459(9) 0.0057(8) 0.7751(5) 0.067(4) Uani 0.19 1 d D . P G 2
H97D H -0.2045 -0.0426 0.7858 0.100 Uiso 0.19 1 calc R U P G 2
H97E H -0.1303 -0.0025 0.7295 0.100 Uiso 0.19 1 calc R U P G 2
H97F H -0.1794 0.0507 0.7846 0.100 Uiso 0.19 1 calc R U P G 2
C101 C -0.0549(3) 0.4856(2) 0.51763(16) 0.0404(9) Uani 0.5 1 d DG . P H -1
C102 C -0.0403(3) 0.4967(2) 0.45417(15) 0.0527(18) Uani 0.5 1 d DG . P H -1
H102 H -0.1098 0.4871 0.4261 0.063 Uiso 0.5 1 calc R U P H -1
C103 C 0.0761(3) 0.5217(2) 0.43174(15) 0.0515(11) Uani 0.5 1 d G . P H -1
H103 H 0.0861 0.5292 0.3884 0.062 Uiso 0.5 1 calc R U P H -1
C104 C 0.1779(3) 0.5356(2) 0.4728(2) 0.077(3) Uani 0.5 1 d G . P H -1
H104 H 0.2574 0.5527 0.4574 0.093 Uiso 0.5 1 calc R U P H -1
C105 C 0.1632(3) 0.5246(2) 0.53624(19) 0.0652(14) Uani 0.5 1 d G . P H -1
H105 H 0.2328 0.5341 0.5643 0.078 Uiso 0.5 1 calc R U P H -1
C106 C 0.0469(3) 0.4996(2) 0.55867(14) 0.0530(18) Uani 0.5 1 d DG . P H -1
H106 H 0.0369 0.4920 0.6020 0.064 Uiso 0.5 1 calc R U P H -1
C107 C -0.1752(6) 0.4580(4) 0.5415(4) 0.081(3) Uani 0.5 1 d D . P H -1
H10A H -0.2293 0.4841 0.5235 0.121 Uiso 0.5 1 calc R U P H -1
H10B H -0.1702 0.4711 0.5882 0.121 Uiso 0.5 1 calc R U P H -1
H10C H -0.2076 0.4001 0.5288 0.121 Uiso 0.5 1 calc R U P H -1
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 2.00 0.1950
-1.00 2.00 -1.00 0.2010
1.00 -2.00 1.00 0.2640
0.00 -1.00 -1.00 0.1260
0.00 1.00 1.00 0.1690
1.00 2.00 1.00 0.1460
-1.00 -1.00 0.00 0.1400
0.00 1.00 -2.00 0.1890
1.00 0.00 -2.00 0.1400
1.00 -1.00 -1.00 0.1710
-1.00 1.00 1.00 0.1390
0.00 1.00 -1.00 0.1460
0.00 -1.00 1.00 0.2130
-1.00 -2.00 0.00 0.1260
-1.00 0.00 1.00 0.0700
0.00 -2.00 1.00 0.1840
1.00 0.00 -1.00 0.1380
0.00 2.00 1.00 0.1560
-2.00 -1.00 2.00 0.0700
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
Al1 Al1 Na1 67.76(2) 2_567 . ?
Al1 Al1 Na1 66.61(2) 2_567 2_567 ?
Na1 Al1 Na1 134.366(18) . 2_567 ?
C1 Al1 Al1 131.33(5) . 2_567 ?
C1 Al1 Na1 104.56(4) . . ?
C1 Al1 Na1 105.12(4) . 2_567 ?
Al2 Al2 Na2 67.93(2) 2_656 2_656 ?
Al2 Al2 Na2 66.30(2) 2_656 . ?
Na2 Al2 Na2 134.235(18) 2_656 . ?
C34 Al2 Al2 131.29(5) . 2_656 ?
C34 Al2 Na2 104.02(4) . 2_656 ?
C34 Al2 Na2 105.71(4) . . ?
C8 Na1 C7 26.65(4) . . ?
C8 Na1 C19 157.90(5) . 2_567 ?
C9 Na1 C7 47.63(4) . . ?
C9 Na1 C8 27.10(4) . . ?
C9 Na1 C12 56.12(5) . . ?
C9 Na1 C19 143.89(5) . 2_567 ?
C9 Na1 C20 117.05(5) . 2_567 ?
C9 Na1 C23 126.64(5) . 2_567 ?
C9 Na1 C24 151.61(5) . 2_567 ?
C10 Na1 C7 56.31(4) . . ?
C10 Na1 C8 48.51(4) . . ?
C10 Na1 C9 27.79(5) . . ?
C10 Na1 C11 27.80(5) . . ?
C10 Na1 C12 48.66(4) . . ?
C10 Na1 C19 136.95(5) . 2_567 ?
C10 Na1 C20 115.51(5) . 2_567 ?
C10 Na1 C21 89.84(5) . 2_567 ?
C10 Na1 C22 82.65(5) . 2_567 ?
C10 Na1 C23 101.28(5) . 2_567 ?
C10 Na1 C24 128.21(5) . 2_567 ?
C11 Na1 C7 47.69(4) . . ?
C11 Na1 C8 55.98(5) . . ?
C11 Na1 C9 48.58(5) . . ?
C11 Na1 C12 27.19(4) . . ?
C11 Na1 C19 141.70(5) . 2_567 ?
C11 Na1 C20 133.18(5) . 2_567 ?
C11 Na1 C23 94.59(5) . 2_567 ?
C11 Na1 C24 119.33(5) . 2_567 ?
C12 Na1 C7 26.78(4) . . ?
C12 Na1 C8 47.51(4) . . ?
C12 Na1 C19 154.57(5) . 2_567 ?
C12 Na1 C24 127.88(5) . 2_567 ?
C19 Na1 C7 166.62(4) 2_567 . ?
C20 Na1 C7 162.32(5) 2_567 . ?
C20 Na1 C8 135.70(5) 2_567 . ?
C20 Na1 C12 160.12(4) 2_567 . ?
C20 Na1 C19 26.85(4) 2_567 2_567 ?
C20 Na1 C24 47.77(4) 2_567 2_567 ?
C21 Na1 C7 145.35(5) 2_567 . ?
C21 Na1 C8 124.74(5) 2_567 . ?
C21 Na1 C9 99.17(5) 2_567 . ?
C21 Na1 C11 105.73(5) 2_567 . ?
C21 Na1 C12 132.85(5) 2_567 . ?
C21 Na1 C19 47.95(4) 2_567 2_567 ?
C21 Na1 C20 27.50(4) 2_567 2_567 ?
C21 Na1 C23 48.69(5) 2_567 2_567 ?
C21 Na1 C24 56.30(4) 2_567 2_567 ?
C22 Na1 C7 135.12(5) 2_567 . ?
C22 Na1 C8 129.68(5) 2_567 . ?
C22 Na1 C9 103.11(5) 2_567 . ?
C22 Na1 C11 87.61(5) 2_567 . ?
C22 Na1 C12 112.12(5) 2_567 . ?
C22 Na1 C19 56.33(4) 2_567 2_567 ?
C22 Na1 C20 48.88(4) 2_567 2_567 ?
C22 Na1 C21 27.89(5) 2_567 2_567 ?
C22 Na1 C23 27.72(5) 2_567 2_567 ?
C22 Na1 C24 48.50(4) 2_567 2_567 ?
C23 Na1 C7 137.36(5) 2_567 . ?
C23 Na1 C8 149.10(5) 2_567 . ?
C23 Na1 C12 110.62(5) 2_567 . ?
C23 Na1 C19 47.61(4) 2_567 2_567 ?
C23 Na1 C20 56.28(4) 2_567 2_567 ?
C23 Na1 C24 27.04(4) 2_567 2_567 ?
C24 Na1 C7 149.89(5) 2_567 . ?
C24 Na1 C8 175.16(5) 2_567 . ?
C24 Na1 C19 26.77(4) 2_567 2_567 ?
C41 Na2 C40 26.59(4) . . ?
C42 Na2 C40 47.69(4) . . ?
C42 Na2 C41 27.13(4) . . ?
C42 Na2 C45 56.64(5) . . ?
C42 Na2 C52 140.62(5) . 2_656 ?
C42 Na2 C53 113.67(5) . 2_656 ?
C42 Na2 C54 96.75(5) . 2_656 ?
C42 Na2 C55 102.06(5) . 2_656 ?
C42 Na2 C56 126.35(5) . 2_656 ?
C42 Na2 C57 150.43(5) . 2_656 ?
C43 Na2 C40 56.55(4) . . ?
C43 Na2 C41 48.81(5) . . ?
C43 Na2 C42 28.16(5) . . ?
C43 Na2 C44 28.30(5) . . ?
C43 Na2 C45 49.24(4) . . ?
C43 Na2 C52 135.87(5) . 2_656 ?
C43 Na2 C53 113.54(5) . 2_656 ?
C43 Na2 C54 88.37(5) . 2_656 ?
C43 Na2 C55 82.20(5) . 2_656 ?
C43 Na2 C56 101.47(5) . 2_656 ?
C43 Na2 C57 128.42(5) . 2_656 ?
C44 Na2 C40 47.87(4) . . ?
C44 Na2 C41 56.40(5) . . ?
C44 Na2 C42 49.29(5) . . ?
C44 Na2 C45 27.47(4) . . ?
C44 Na2 C52 143.37(5) . 2_656 ?
C44 Na2 C53 133.13(5) . 2_656 ?
C44 Na2 C54 105.77(5) . 2_656 ?
C44 Na2 C55 88.62(5) . 2_656 ?
C44 Na2 C56 96.29(5) . 2_656 ?
C44 Na2 C57 121.34(5) . 2_656 ?
C45 Na2 C40 26.75(4) . . ?
C45 Na2 C41 47.66(4) . . ?
C45 Na2 C52 158.17(5) . 2_656 ?
C45 Na2 C57 131.29(5) . 2_656 ?
C52 Na2 C40 167.35(4) 2_656 . ?
C52 Na2 C41 154.16(5) 2_656 . ?
C53 Na2 C40 158.47(5) 2_656 . ?
C53 Na2 C41 131.92(5) 2_656 . ?
C53 Na2 C45 160.60(4) 2_656 . ?
C53 Na2 C52 26.96(4) 2_656 2_656 ?
C53 Na2 C57 47.89(4) 2_656 2_656 ?
C54 Na2 C40 143.48(5) 2_656 . ?
C54 Na2 C41 122.10(5) 2_656 . ?
C54 Na2 C45 133.24(5) 2_656 . ?
C54 Na2 C52 47.98(4) 2_656 2_656 ?
C54 Na2 C53 27.36(4) 2_656 2_656 ?
C54 Na2 C56 48.40(5) 2_656 2_656 ?
C54 Na2 C57 56.25(4) 2_656 2_656 ?
C55 Na2 C40 135.96(5) 2_656 . ?
C55 Na2 C41 128.87(5) 2_656 . ?
C55 Na2 C45 113.98(5) 2_656 . ?
C55 Na2 C52 56.40(4) 2_656 2_656 ?
C55 Na2 C53 48.64(4) 2_656 2_656 ?
C55 Na2 C54 27.64(5) 2_656 2_656 ?
C55 Na2 C56 27.58(5) 2_656 2_656 ?
C55 Na2 C57 48.53(4) 2_656 2_656 ?
C56 Na2 C40 140.39(5) 2_656 . ?
C56 Na2 C41 150.09(5) 2_656 . ?
C56 Na2 C45 113.64(5) 2_656 . ?
C56 Na2 C52 47.83(4) 2_656 2_656 ?
C56 Na2 C53 56.18(4) 2_656 2_656 ?
C56 Na2 C57 27.18(4) 2_656 2_656 ?
C57 Na2 C40 153.64(5) 2_656 . ?
C57 Na2 C41 177.24(5) 2_656 . ?
C57 Na2 C52 26.96(4) 2_656 2_656 ?
C31 Si1 C4 109.40(8) . . ?
C31 Si1 C32 109.01(8) . . ?
C31 Si1 C33 109.45(8) . . ?
C32 Si1 C4 109.15(7) . . ?
C33 Si1 C4 109.61(7) . . ?
C33 Si1 C32 110.20(8) . . ?
C64 Si2 C37 109.53(8) . . ?
C64 Si2 C65 108.30(8) . . ?
C65 Si2 C37 108.83(7) . . ?
C66 Si2 C37 109.48(7) . . ?
C66 Si2 C64 110.35(9) . . ?
C66 Si2 C65 110.32(8) . . ?
C2 C1 Al1 121.69(10) . . ?
C6 C1 Al1 121.78(10) . . ?
C6 C1 C2 115.47(13) . . ?
C1 C2 C7 120.72(13) . . ?
C3 C2 C1 121.71(13) . . ?
C3 C2 C7 117.26(12) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.09(13) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 Si1 120.93(11) . . ?
C3 C4 C5 116.59(13) . . ?
C5 C4 Si1 122.47(11) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.90(13) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C19 120.91(13) . . ?
C5 C6 C1 121.94(13) . . ?
C5 C6 C19 117.01(12) . . ?
C2 C7 Na1 122.37(9) . . ?
C8 C7 Na1 75.46(9) . . ?
C8 C7 C2 118.25(13) . . ?
C8 C7 C12 120.07(13) . . ?
C12 C7 Na1 74.92(9) . . ?
C12 C7 C2 121.65(13) . . ?
C7 C8 Na1 77.90(9) . . ?
C7 C8 C13 121.62(13) . . ?
C9 C8 Na1 71.52(9) . . ?
C9 C8 C7 119.11(14) . . ?
C9 C8 C13 119.26(14) . . ?
C13 C8 Na1 122.51(10) . . ?
Na1 C9 H9 119.5 . . ?
C8 C9 Na1 81.39(9) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 Na1 73.25(9) . . ?
C10 C9 C8 120.96(15) . . ?
C10 C9 H9 119.5 . . ?
Na1 C10 H10 119.9 . . ?
C9 C10 Na1 78.96(9) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 Na1 78.51(9) . . ?
C11 C10 C9 119.77(14) . . ?
C11 C10 H10 119.9 . . ?
Na1 C11 H11 119.3 . . ?
C10 C11 Na1 73.69(9) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.30(15) . . ?
C12 C11 Na1 81.31(9) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 Na1 78.30(9) . . ?
C7 C12 C16 120.81(13) . . ?
C11 C12 Na1 71.49(9) . . ?
C11 C12 C7 118.75(14) . . ?
C11 C12 C16 120.41(14) . . ?
C16 C12 Na1 122.01(10) . . ?
C8 C13 H13 107.5 . . ?
C14 C13 C8 112.72(15) . . ?
C14 C13 H13 107.5 . . ?
C14 C13 C15 110.81(17) . . ?
C15 C13 C8 110.48(14) . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.7 . . ?
C12 C16 C17 110.69(13) . . ?
C12 C16 C18 112.96(13) . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 109.91(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C19 Na1 123.56(9) . 2_567 ?
C20 C19 Na1 74.08(8) . 2_567 ?
C20 C19 C6 121.14(13) . . ?
C20 C19 C24 120.23(13) . . ?
C24 C19 Na1 75.83(9) . 2_567 ?
C24 C19 C6 118.58(12) . . ?
C19 C20 Na1 79.07(9) . 2_567 ?
C19 C20 C25 121.21(13) . . ?
C21 C20 Na1 72.03(9) . 2_567 ?
C21 C20 C19 119.10(14) . . ?
C21 C20 C25 119.66(13) . . ?
C25 C20 Na1 121.03(10) . 2_567 ?
Na1 C21 H21 119.5 2_567 . ?
C20 C21 Na1 80.48(9) . 2_567 ?
C20 C21 H21 119.5 . . ?
C22 C21 Na1 74.76(10) . 2_567 ?
C22 C21 C20 120.89(14) . . ?
C22 C21 H21 119.5 . . ?
Na1 C22 H22 120.0 2_567 . ?
C21 C22 Na1 77.35(9) . 2_567 ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.75(14) . . ?
C23 C22 Na1 78.88(10) . 2_567 ?
C23 C22 H22 120.0 . . ?
Na1 C23 H23 119.3 2_567 . ?
C22 C23 Na1 73.41(9) . 2_567 ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.26(15) . . ?
C24 C23 Na1 81.01(9) . 2_567 ?
C24 C23 H23 119.3 . . ?
C19 C24 Na1 77.40(9) . 2_567 ?
C19 C24 C28 121.20(13) . . ?
C23 C24 Na1 71.95(9) . 2_567 ?
C23 C24 C19 118.77(14) . . ?
C23 C24 C28 119.98(14) . . ?
C28 C24 Na1 123.53(10) . 2_567 ?
C20 C25 H25 107.7 . . ?
C20 C25 C26 109.85(13) . . ?
C20 C25 C27 113.19(14) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 110.53(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.6 . . ?
C24 C28 C29 109.67(14) . . ?
C24 C28 C30 113.49(14) . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C30 C28 C29 110.72(15) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 Al2 121.36(10) . . ?
C39 C34 Al2 122.64(10) . . ?
C39 C34 C35 115.17(13) . . ?
C34 C35 C40 120.30(12) . . ?
C36 C35 C34 121.96(12) . . ?
C36 C35 C40 117.45(12) . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.01(13) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 Si2 120.65(11) . . ?
C36 C37 C38 116.66(13) . . ?
C38 C37 Si2 122.67(11) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.81(13) . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C52 120.84(12) . . ?
C38 C39 C34 122.10(13) . . ?
C38 C39 C52 116.87(12) . . ?
C35 C40 Na2 123.96(9) . . ?
C41 C40 Na2 75.00(9) . . ?
C41 C40 C35 118.23(13) . . ?
C41 C40 C45 120.19(13) . . ?
C45 C40 Na2 73.71(8) . . ?
C45 C40 C35 121.57(13) . . ?
C40 C41 Na2 78.41(9) . . ?
C40 C41 C46 121.24(13) . . ?
C42 C41 Na2 70.20(9) . . ?
C42 C41 C40 119.08(15) . . ?
C42 C41 C46 119.66(14) . . ?
C46 C41 Na2 123.37(10) . . ?
Na2 C42 H42 119.4 . . ?
C41 C42 Na2 82.67(9) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 Na2 72.30(9) . . ?
C43 C42 C41 120.99(15) . . ?
C43 C42 H42 119.4 . . ?
Na2 C43 H43 119.8 . . ?
C42 C43 Na2 79.55(9) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 Na2 78.52(9) . . ?
C44 C43 C42 119.86(14) . . ?
C44 C43 H43 119.8 . . ?
Na2 C44 H44 119.4 . . ?
C43 C44 Na2 73.17(9) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.15(15) . . ?
C45 C44 Na2 82.20(9) . . ?
C45 C44 H44 119.4 . . ?
C40 C45 Na2 79.54(9) . . ?
C40 C45 C49 120.88(13) . . ?
C44 C45 Na2 70.33(9) . . ?
C44 C45 C40 118.71(14) . . ?
C44 C45 C49 120.40(14) . . ?
C49 C45 Na2 121.23(10) . . ?
C41 C46 H46 107.4 . . ?
C41 C46 C48 110.03(16) . . ?
C47 C46 C41 113.31(15) . . ?
C47 C46 H46 107.4 . . ?
C47 C46 C48 111.06(17) . . ?
C48 C46 H46 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49 107.6 . . ?
C45 C49 C50 112.95(13) . . ?
C45 C49 C51 110.67(14) . . ?
C50 C49 H49 107.6 . . ?
C50 C49 C51 110.16(14) . . ?
C51 C49 H49 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C39 C52 Na2 122.33(9) . 2_656 ?
C53 C52 Na2 75.04(8) . 2_656 ?
C53 C52 C39 121.41(13) . . ?
C53 C52 C57 120.10(13) . . ?
C57 C52 Na2 75.83(8) . 2_656 ?
C57 C52 C39 118.44(12) . . ?
C52 C53 Na2 78.00(9) . 2_656 ?
C52 C53 C58 121.03(13) . . ?
C54 C53 Na2 72.92(9) . 2_656 ?
C54 C53 C52 119.16(14) . . ?
C54 C53 C58 119.75(13) . . ?
C58 C53 Na2 122.08(9) . 2_656 ?
Na2 C54 H54 119.4 2_656 . ?
C53 C54 Na2 79.72(9) . 2_656 ?
C53 C54 H54 119.4 . . ?
C55 C54 Na2 75.03(9) . 2_656 ?
C55 C54 C53 121.05(14) . . ?
C55 C54 H54 119.4 . . ?
Na2 C55 H55 120.0 2_656 . ?
C54 C55 Na2 77.33(9) . 2_656 ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 119.64(14) . . ?
C56 C55 Na2 78.21(9) . 2_656 ?
C56 C55 H55 120.0 . . ?
Na2 C56 H56 119.4 2_656 . ?
C55 C56 Na2 74.21(9) . 2_656 ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.14(14) . . ?
C57 C56 Na2 79.76(9) . 2_656 ?
C57 C56 H56 119.4 . . ?
C52 C57 Na2 77.21(8) . 2_656 ?
C52 C57 C61 121.48(13) . . ?
C56 C57 Na2 73.07(9) . 2_656 ?
C56 C57 C52 118.89(14) . . ?
C56 C57 C61 119.58(14) . . ?
C61 C57 Na2 122.26(10) . 2_656 ?
C53 C58 H58 107.8 . . ?
C53 C58 C59 113.38(13) . . ?
C53 C58 C60 109.33(13) . . ?
C59 C58 H58 107.8 . . ?
C59 C58 C60 110.62(13) . . ?
C60 C58 H58 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61 107.5 . . ?
C57 C61 C62 113.23(14) . . ?
C57 C61 C63 109.82(14) . . ?
C62 C61 H61 107.5 . . ?
C63 C61 H61 107.5 . . ?
C63 C61 C62 110.93(14) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si2 C64 H64A 109.5 . . ?
Si2 C64 H64B 109.5 . . ?
Si2 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si2 C65 H65A 109.5 . . ?
Si2 C65 H65B 109.5 . . ?
Si2 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si2 C66 H66A 109.5 . . ?
Si2 C66 H66B 109.5 . . ?
Si2 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C77 121.6(2) . . ?
C76 C71 C77 118.3(2) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72B C71B C76B 120.0 . . ?
C72B C71B C77B 120.7(3) . . ?
C76B C71B C77B 119.3(3) . . ?
C71B C72B H72B 120.0 . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C74B C73B C72B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B C73B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C71B C76B H76B 120.0 . . ?
C75B C76B C71B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C71B C77B H77D 109.5 . . ?
C71B C77B H77E 109.5 . . ?
C71B C77B H77F 109.5 . . ?
H77D C77B H77E 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C87 120.1(2) . . ?
C86 C81 C87 119.9(2) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C97 120.28(19) . . ?
C96 C91 C97 119.72(19) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C92B C91B C96B 120.0 . . ?
C92B C91B C97B 120.1(4) . . ?
C96B C91B C97B 119.6(4) . . ?
C91B C92B H92B 120.0 . . ?
C93B C92B C91B 120.0 . . ?
C93B C92B H92B 120.0 . . ?
C92B C93B H93B 120.0 . . ?
C94B C93B C92B 120.0 . . ?
C94B C93B H93B 120.0 . . ?
C93B C94B H94B 120.0 . . ?
C93B C94B C95B 120.0 . . ?
C95B C94B H94B 120.0 . . ?
C94B C95B H95B 120.0 . . ?
C96B C95B C94B 120.0 . . ?
C96B C95B H95B 120.0 . . ?
C91B C96B H96B 120.0 . . ?
C95B C96B C91B 120.0 . . ?
C95B C96B H96B 120.0 . . ?
C91B C97B H97D 109.5 . . ?
C91B C97B H97E 109.5 . . ?
C91B C97B H97F 109.5 . . ?
H97D C97B H97E 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C107 120.8(3) . . ?
C106 C101 C107 119.2(3) . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C101 C106 H106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
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
Al1 Al1 2.4254(9) 2_567 ?
Al1 Na1 3.1139(8) . ?
Al1 Na1 3.1403(8) 2_567 ?
Al1 C1 2.0410(16) . ?
Al2 Al2 2.4267(9) 2_656 ?
Al2 Na2 3.1388(8) . ?
Al2 Na2 3.1015(8) 2_656 ?
Al2 C34 2.0397(15) . ?
Na1 C7 3.0839(16) . ?
Na1 C8 3.0529(17) . ?
Na1 C9 2.9285(18) . ?
Na1 C10 2.8572(17) . ?
Na1 C11 2.9172(17) . ?
Na1 C12 3.0410(17) . ?
Na1 C19 3.0696(16) 2_567 ?
Na1 C20 3.0063(17) 2_567 ?
Na1 C21 2.8996(17) 2_567 ?
Na1 C22 2.8673(17) 2_567 ?
Na1 C23 2.9356(18) 2_567 ?
Na1 C24 3.0496(17) 2_567 ?
Na2 C40 3.0940(16) . ?
Na2 C41 3.0507(17) . ?
Na2 C42 2.8940(18) . ?
Na2 C43 2.8035(17) . ?
Na2 C44 2.8703(17) . ?
Na2 C45 3.0201(16) . ?
Na2 C52 3.0466(16) 2_656 ?
Na2 C53 3.0091(17) 2_656 ?
Na2 C54 2.9234(17) 2_656 ?
Na2 C55 2.8947(17) 2_656 ?
Na2 C56 2.9447(17) 2_656 ?
Na2 C57 3.0291(16) 2_656 ?
Si1 C4 1.8746(15) . ?
Si1 C31 1.8704(17) . ?
Si1 C32 1.8746(17) . ?
Si1 C33 1.8707(17) . ?
Si2 C37 1.8751(15) . ?
Si2 C64 1.8724(18) . ?
Si2 C65 1.8746(17) . ?
Si2 C66 1.8688(17) . ?
C1 C2 1.4249(19) . ?
C1 C6 1.4228(19) . ?
C2 C3 1.401(2) . ?
C2 C7 1.5091(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(2) . ?
C4 C5 1.408(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(2) . ?
C6 C19 1.5105(19) . ?
C7 C8 1.414(2) . ?
C7 C12 1.419(2) . ?
C8 C9 1.406(2) . ?
C8 C13 1.528(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.391(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.388(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.406(2) . ?
C12 C16 1.521(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.521(2) . ?
C13 C15 1.525(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.537(2) . ?
C16 C18 1.536(2) . ?
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 Na1 3.0696(16) 2_567 ?
C19 C20 1.412(2) . ?
C19 C24 1.417(2) . ?
C20 Na1 3.0063(16) 2_567 ?
C20 C21 1.407(2) . ?
C20 C25 1.524(2) . ?
C21 Na1 2.8996(17) 2_567 ?
C21 H21 1.0000 . ?
C21 C22 1.390(2) . ?
C22 Na1 2.8672(17) 2_567 ?
C22 H22 1.0000 . ?
C22 C23 1.392(2) . ?
C23 Na1 2.9356(18) 2_567 ?
C23 H23 1.0000 . ?
C23 C24 1.404(2) . ?
C24 Na1 3.0496(17) 2_567 ?
C24 C28 1.524(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.537(2) . ?
C25 C27 1.530(2) . ?
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 H28 1.0000 . ?
C28 C29 1.537(3) . ?
C28 C30 1.537(2) . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.4275(19) . ?
C34 C39 1.4234(19) . ?
C35 C36 1.397(2) . ?
C35 C40 1.5077(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.4055(19) . ?
C37 C38 1.4061(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(2) . ?
C39 C52 1.5118(19) . ?
C40 C41 1.414(2) . ?
C40 C45 1.416(2) . ?
C41 C42 1.403(2) . ?
C41 C46 1.527(2) . ?
C42 H42 1.0000 . ?
C42 C43 1.389(2) . ?
C43 H43 1.0000 . ?
C43 C44 1.389(2) . ?
C44 H44 1.0000 . ?
C44 C45 1.406(2) . ?
C45 C49 1.521(2) . ?
C46 H46 1.0000 . ?
C46 C47 1.524(2) . ?
C46 C48 1.531(3) . ?
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 H49 1.0000 . ?
C49 C50 1.535(2) . ?
C49 C51 1.536(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 Na2 3.0466(16) 2_656 ?
C52 C53 1.412(2) . ?
C52 C57 1.416(2) . ?
C53 Na2 3.0092(16) 2_656 ?
C53 C54 1.406(2) . ?
C53 C58 1.526(2) . ?
C54 Na2 2.9234(17) 2_656 ?
C54 H54 1.0000 . ?
C54 C55 1.390(2) . ?
C55 Na2 2.8947(17) 2_656 ?
C55 H55 1.0000 . ?
C55 C56 1.393(2) . ?
C56 Na2 2.9447(17) 2_656 ?
C56 H56 1.0000 . ?
C56 C57 1.406(2) . ?
C57 Na2 3.0291(16) 2_656 ?
C57 C61 1.523(2) . ?
C58 H58 1.0000 . ?
C58 C59 1.536(2) . ?
C58 C60 1.537(2) . ?
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 H61 1.0000 . ?
C61 C62 1.537(2) . ?
C61 C63 1.535(3) . ?
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 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 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 C77 1.514(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C71B C72B 1.3900 . ?
C71B C76B 1.3900 . ?
C71B C77B 1.468(5) . ?
C72B H72B 0.9500 . ?
C72B C73B 1.3900 . ?
C73B H73B 0.9500 . ?
C73B C74B 1.3900 . ?
C74B H74B 0.9500 . ?
C74B C75B 1.3900 . ?
C75B H75B 0.9500 . ?
C75B C76B 1.3900 . ?
C76B H76B 0.9500 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 C87 1.499(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 C97 1.516(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C91B C92B 1.3900 . ?
C91B C96B 1.3900 . ?
C91B C97B 1.503(6) . ?
C92B H92B 0.9500 . ?
C92B C93B 1.3900 . ?
C93B H93B 0.9500 . ?
C93B C94B 1.3900 . ?
C94B H94B 0.9500 . ?
C94B C95B 1.3900 . ?
C95B H95B 0.9500 . ?
C95B C96B 1.3900 . ?
C96B H96B 0.9500 . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.445(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
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 C1 C2 C3 163.25(11) . . . . ?
Al1 C1 C2 C7 -23.35(19) . . . . ?
Al1 C1 C6 C5 -163.55(11) . . . . ?
Al1 C1 C6 C19 20.89(18) . . . . ?
Al2 C34 C35 C36 164.78(11) . . . . ?
Al2 C34 C35 C40 -21.60(18) . . . . ?
Al2 C34 C39 C38 -164.71(11) . . . . ?
Al2 C34 C39 C52 20.41(18) . . . . ?
Na1 C7 C8 C9 60.63(13) . . . . ?
Na1 C7 C8 C13 -120.89(14) . . . . ?
Na1 C7 C12 C11 -61.09(13) . . . . ?
Na1 C7 C12 C16 120.45(13) . . . . ?
Na1 C8 C9 C10 64.49(14) . . . . ?
Na1 C8 C13 C14 32.37(18) . . . . ?
Na1 C8 C13 C15 156.95(16) . . . . ?
Na1 C9 C10 C11 69.78(14) . . . . ?
Na1 C10 C11 C12 68.77(14) . . . . ?
Na1 C11 C12 C7 64.68(13) . . . . ?
Na1 C11 C12 C16 -116.86(13) . . . . ?
Na1 C12 C16 C17 -171.63(10) . . . . ?
Na1 C12 C16 C18 -47.89(16) . . . . ?
Na1 C19 C20 C21 62.16(13) 2_567 . . . ?
Na1 C19 C20 C25 -119.80(13) 2_567 . . . ?
Na1 C19 C24 C23 -61.00(13) 2_567 . . . ?
Na1 C19 C24 C28 121.76(14) 2_567 . . . ?
Na1 C20 C21 C22 65.74(14) 2_567 . . . ?
Na1 C20 C25 C26 165.53(10) 2_567 . . . ?
Na1 C20 C25 C27 41.45(16) 2_567 . . . ?
Na1 C21 C22 C23 69.15(14) 2_567 . . . ?
Na1 C22 C23 C24 68.18(15) 2_567 . . . ?
Na1 C23 C24 C19 63.86(13) 2_567 . . . ?
Na1 C23 C24 C28 -118.86(14) 2_567 . . . ?
Na1 C24 C28 C29 -171.34(11) 2_567 . . . ?
Na1 C24 C28 C30 -46.93(17) 2_567 . . . ?
Na2 C40 C41 C42 59.36(13) . . . . ?
Na2 C40 C41 C46 -122.17(14) . . . . ?
Na2 C40 C45 C44 -60.56(13) . . . . ?
Na2 C40 C45 C49 120.26(14) . . . . ?
Na2 C41 C42 C43 64.22(14) . . . . ?
Na2 C41 C46 C47 38.86(19) . . . . ?
Na2 C41 C46 C48 163.85(15) . . . . ?
Na2 C42 C43 C44 70.17(14) . . . . ?
Na2 C43 C44 C45 69.61(14) . . . . ?
Na2 C44 C45 C40 65.44(13) . . . . ?
Na2 C44 C45 C49 -115.38(13) . . . . ?
Na2 C45 C49 C50 -46.61(16) . . . . ?
Na2 C45 C49 C51 -170.65(10) . . . . ?
Na2 C52 C53 C54 62.46(13) 2_656 . . . ?
Na2 C52 C53 C58 -120.38(13) 2_656 . . . ?
Na2 C52 C57 C56 -62.20(13) 2_656 . . . ?
Na2 C52 C57 C61 120.19(14) 2_656 . . . ?
Na2 C53 C54 C55 65.44(14) 2_656 . . . ?
Na2 C53 C58 C59 44.94(16) 2_656 . . . ?
Na2 C53 C58 C60 168.87(10) 2_656 . . . ?
Na2 C54 C55 C56 68.35(14) 2_656 . . . ?
Na2 C55 C56 C57 67.25(15) 2_656 . . . ?
Na2 C56 C57 C52 64.38(13) 2_656 . . . ?
Na2 C56 C57 C61 -117.96(14) 2_656 . . . ?
Na2 C57 C61 C62 -42.62(17) 2_656 . . . ?
Na2 C57 C61 C63 -167.22(11) 2_656 . . . ?
Si1 C4 C5 C6 177.98(11) . . . . ?
Si2 C37 C38 C39 178.18(11) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C1 C2 C7 Na1 6.22(18) . . . . ?
C1 C2 C7 C8 -83.95(18) . . . . ?
C1 C2 C7 C12 97.89(17) . . . . ?
C1 C6 C19 Na1 -8.75(18) . . . 2_567 ?
C1 C6 C19 C20 -99.68(17) . . . . ?
C1 C6 C19 C24 82.78(18) . . . . ?
C2 C1 C6 C5 4.9(2) . . . . ?
C2 C1 C6 C19 -170.64(13) . . . . ?
C2 C3 C4 Si1 -178.27(11) . . . . ?
C2 C3 C4 C5 3.2(2) . . . . ?
C2 C7 C8 Na1 119.24(12) . . . . ?
C2 C7 C8 C9 179.87(13) . . . . ?
C2 C7 C8 C13 -1.7(2) . . . . ?
C2 C7 C12 Na1 -119.03(13) . . . . ?
C2 C7 C12 C11 179.88(13) . . . . ?
C2 C7 C12 C16 1.4(2) . . . . ?
C3 C2 C7 Na1 179.91(10) . . . . ?
C3 C2 C7 C8 89.74(17) . . . . ?
C3 C2 C7 C12 -88.43(18) . . . . ?
C3 C4 C5 C6 -3.5(2) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C4 C5 C6 C19 175.09(13) . . . . ?
C5 C6 C19 Na1 175.47(10) . . . 2_567 ?
C5 C6 C19 C20 84.55(17) . . . . ?
C5 C6 C19 C24 -92.99(17) . . . . ?
C6 C1 C2 C3 -5.2(2) . . . . ?
C6 C1 C2 C7 168.17(13) . . . . ?
C6 C19 C20 Na1 119.95(13) . . . 2_567 ?
C6 C19 C20 C21 -177.89(13) . . . . ?
C6 C19 C20 C25 0.1(2) . . . . ?
C6 C19 C24 Na1 -120.78(12) . . . 2_567 ?
C6 C19 C24 C23 178.23(14) . . . . ?
C6 C19 C24 C28 1.0(2) . . . . ?
C7 C2 C3 C4 -172.34(13) . . . . ?
C7 C8 C9 Na1 -63.95(13) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C7 C8 C13 C14 128.13(17) . . . . ?
C7 C8 C13 C15 -107.3(2) . . . . ?
C7 C12 C16 C17 92.96(17) . . . . ?
C7 C12 C16 C18 -143.30(15) . . . . ?
C8 C7 C12 Na1 62.84(13) . . . . ?
C8 C7 C12 C11 1.7(2) . . . . ?
C8 C7 C12 C16 -176.71(14) . . . . ?
C8 C9 C10 Na1 -68.72(14) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C9 C8 C13 C14 -53.4(2) . . . . ?
C9 C8 C13 C15 71.2(2) . . . . ?
C9 C10 C11 Na1 -70.03(14) . . . . ?
C9 C10 C11 C12 -1.3(2) . . . . ?
C10 C11 C12 Na1 -64.83(14) . . . . ?
C10 C11 C12 C7 -0.1(2) . . . . ?
C10 C11 C12 C16 178.32(14) . . . . ?
C11 C12 C16 C17 -85.47(18) . . . . ?
C11 C12 C16 C18 38.3(2) . . . . ?
C12 C7 C8 Na1 -62.57(13) . . . . ?
C12 C7 C8 C9 -1.9(2) . . . . ?
C12 C7 C8 C13 176.54(14) . . . . ?
C13 C8 C9 Na1 117.53(13) . . . . ?
C13 C8 C9 C10 -177.98(15) . . . . ?
C19 C20 C21 Na1 -65.88(13) . . . 2_567 ?
C19 C20 C21 C22 -0.1(2) . . . . ?
C19 C20 C25 C26 -98.39(16) . . . . ?
C19 C20 C25 C27 137.53(15) . . . . ?
C19 C24 C28 C29 93.19(18) . . . . ?
C19 C24 C28 C30 -142.41(15) . . . . ?
C20 C19 C24 Na1 61.67(13) . . . 2_567 ?
C20 C19 C24 C23 0.7(2) . . . . ?
C20 C19 C24 C28 -176.58(14) . . . . ?
C20 C21 C22 Na1 -68.73(14) . . . 2_567 ?
C20 C21 C22 C23 0.4(2) . . . . ?
C21 C20 C25 C26 79.64(18) . . . . ?
C21 C20 C25 C27 -44.4(2) . . . . ?
C21 C22 C23 Na1 -68.32(14) . . . 2_567 ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C22 C23 C24 Na1 -64.26(15) . . . 2_567 ?
C22 C23 C24 C19 -0.4(2) . . . . ?
C22 C23 C24 C28 176.88(15) . . . . ?
C23 C24 C28 C29 -84.02(19) . . . . ?
C23 C24 C28 C30 40.4(2) . . . . ?
C24 C19 C20 Na1 -62.56(13) . . . 2_567 ?
C24 C19 C20 C21 -0.4(2) . . . . ?
C24 C19 C20 C25 177.64(14) . . . . ?
C25 C20 C21 Na1 116.04(13) . . . 2_567 ?
C25 C20 C21 C22 -178.22(14) . . . . ?
C31 Si1 C4 C3 -72.60(14) . . . . ?
C31 Si1 C4 C5 105.87(13) . . . . ?
C32 Si1 C4 C3 46.59(14) . . . . ?
C32 Si1 C4 C5 -134.93(12) . . . . ?
C33 Si1 C4 C3 167.38(12) . . . . ?
C33 Si1 C4 C5 -14.15(15) . . . . ?
C34 C35 C36 C37 1.0(2) . . . . ?
C34 C35 C40 Na2 7.07(18) . . . . ?
C34 C35 C40 C41 -83.35(18) . . . . ?
C34 C35 C40 C45 98.05(17) . . . . ?
C34 C39 C52 Na2 -5.79(18) . . . 2_656 ?
C34 C39 C52 C53 -97.43(17) . . . . ?
C34 C39 C52 C57 84.98(17) . . . . ?
C35 C34 C39 C38 5.0(2) . . . . ?
C35 C34 C39 C52 -169.91(12) . . . . ?
C35 C36 C37 Si2 -178.21(11) . . . . ?
C35 C36 C37 C38 3.3(2) . . . . ?
C35 C40 C41 Na2 120.84(12) . . . . ?
C35 C40 C41 C42 -179.81(13) . . . . ?
C35 C40 C41 C46 -1.3(2) . . . . ?
C35 C40 C45 Na2 -120.24(13) . . . . ?
C35 C40 C45 C44 179.20(13) . . . . ?
C35 C40 C45 C49 0.0(2) . . . . ?
C36 C35 C40 Na2 -179.03(10) . . . . ?
C36 C35 C40 C41 90.54(17) . . . . ?
C36 C35 C40 C45 -88.06(17) . . . . ?
C36 C37 C38 C39 -3.4(2) . . . . ?
C37 C38 C39 C34 -0.8(2) . . . . ?
C37 C38 C39 C52 174.23(13) . . . . ?
C38 C39 C52 Na2 179.07(10) . . . 2_656 ?
C38 C39 C52 C53 87.43(17) . . . . ?
C38 C39 C52 C57 -90.16(17) . . . . ?
C39 C34 C35 C36 -5.0(2) . . . . ?
C39 C34 C35 C40 168.57(13) . . . . ?
C39 C52 C53 Na2 119.04(13) . . . 2_656 ?
C39 C52 C53 C54 -178.50(13) . . . . ?
C39 C52 C53 C58 -1.3(2) . . . . ?
C39 C52 C57 Na2 -119.38(12) . . . 2_656 ?
C39 C52 C57 C56 178.43(13) . . . . ?
C39 C52 C57 C61 0.8(2) . . . . ?
C40 C35 C36 C37 -172.81(13) . . . . ?
C40 C41 C42 Na2 -63.61(13) . . . . ?
C40 C41 C42 C43 0.6(2) . . . . ?
C40 C41 C46 C47 135.65(16) . . . . ?
C40 C41 C46 C48 -99.4(2) . . . . ?
C40 C45 C49 C50 -143.22(15) . . . . ?
C40 C45 C49 C51 92.73(17) . . . . ?
C41 C40 C45 Na2 61.19(13) . . . . ?
C41 C40 C45 C44 0.6(2) . . . . ?
C41 C40 C45 C49 -178.55(14) . . . . ?
C41 C42 C43 Na2 -69.63(14) . . . . ?
C41 C42 C43 C44 0.5(2) . . . . ?
C42 C41 C46 C47 -45.9(2) . . . . ?
C42 C41 C46 C48 79.1(2) . . . . ?
C42 C43 C44 Na2 -70.73(14) . . . . ?
C42 C43 C44 C45 -1.1(2) . . . . ?
C43 C44 C45 Na2 -64.90(14) . . . . ?
C43 C44 C45 C40 0.5(2) . . . . ?
C43 C44 C45 C49 179.72(14) . . . . ?
C44 C45 C49 C50 37.6(2) . . . . ?
C44 C45 C49 C51 -86.43(18) . . . . ?
C45 C40 C41 Na2 -60.54(13) . . . . ?
C45 C40 C41 C42 -1.2(2) . . . . ?
C45 C40 C41 C46 177.29(14) . . . . ?
C46 C41 C42 Na2 117.89(14) . . . . ?
C46 C41 C42 C43 -177.90(15) . . . . ?
C52 C53 C54 Na2 -65.13(13) . . . 2_656 ?
C52 C53 C54 C55 0.3(2) . . . . ?
C52 C53 C58 C59 140.14(15) . . . . ?
C52 C53 C58 C60 -95.93(16) . . . . ?
C52 C57 C61 C62 -137.18(16) . . . . ?
C52 C57 C61 C63 98.22(18) . . . . ?
C53 C52 C57 Na2 63.00(12) . . . 2_656 ?
C53 C52 C57 C56 0.8(2) . . . . ?
C53 C52 C57 C61 -176.81(14) . . . . ?
C53 C54 C55 Na2 -67.87(14) . . . 2_656 ?
C53 C54 C55 C56 0.5(2) . . . . ?
C54 C53 C58 C59 -42.71(19) . . . . ?
C54 C53 C58 C60 81.22(17) . . . . ?
C54 C55 C56 Na2 -67.88(14) . . . 2_656 ?
C54 C55 C56 C57 -0.6(2) . . . . ?
C55 C56 C57 Na2 -64.39(14) . . . 2_656 ?
C55 C56 C57 C52 0.0(2) . . . . ?
C55 C56 C57 C61 177.65(15) . . . . ?
C56 C57 C61 C62 45.2(2) . . . . ?
C56 C57 C61 C63 -79.38(19) . . . . ?
C57 C52 C53 Na2 -63.40(13) . . . 2_656 ?
C57 C52 C53 C54 -0.9(2) . . . . ?
C57 C52 C53 C58 176.22(13) . . . . ?
C58 C53 C54 Na2 117.66(13) . . . 2_656 ?
C58 C53 C54 C55 -176.90(14) . . . . ?
C64 Si2 C37 C36 -68.63(14) . . . . ?
C64 Si2 C37 C38 109.71(13) . . . . ?
C65 Si2 C37 C36 49.60(14) . . . . ?
C65 Si2 C37 C38 -132.05(13) . . . . ?
C66 Si2 C37 C36 170.25(12) . . . . ?
C66 Si2 C37 C38 -11.41(15) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 C71 C72 C73 176.5(3) . . . . ?
C77 C71 C76 C75 -176.6(3) . . . . ?
C71B C72B C73B C74B 0.0 . . . . ?
C72B C71B C76B C75B 0.0 . . . . ?
C72B C73B C74B C75B 0.0 . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C74B C75B C76B C71B 0.0 . . . . ?
C76B C71B C72B C73B 0.0 . . . . ?
C77B C71B C72B C73B 179.9(4) . . . . ?
C77B C71B C76B C75B -179.9(4) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C87 C81 C82 C83 178.0(3) . . . . ?
C87 C81 C86 C85 -178.0(3) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C97 C91 C92 C93 179.5(2) . . . . ?
C97 C91 C96 C95 -179.5(2) . . . . ?
C91B C92B C93B C94B 0.0 . . . . ?
C92B C91B C96B C95B 0.0 . . . . ?
C92B C93B C94B C95B 0.0 . . . . ?
C93B C94B C95B C96B 0.0 . . . . ?
C94B C95B C96B C91B 0.0 . . . . ?
C96B C91B C92B C93B 0.0 . . . . ?
C97B C91B C92B C93B -173.1(9) . . . . ?
C97B C91B C96B C95B 173.1(9) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C107 C101 C102 C103 -178.7(5) . . . . ?
C107 C101 C106 C105 178.7(5) . . . . ?
