#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:31:53 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/40/1574075.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_1574075
loop_
_publ_author_name
'Saddington, Artemis'
'Yao, Shenglai'
'Lorent, Christian'
'Driess, Matthias'
_publ_section_title
;
 Redox non-innocent bis-silylene aluminium complexes with a carborane
 backbone
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              6383
_journal_page_last               6391
_journal_paper_doi               10.1039/D5SC01104C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C32 H56 Al B10 I2 N4 Si2, 2(C7 H8), 2.35[C7H8]'
_chemical_formula_sum            'C46 H72 Al B10 I2 N4 Si2'
_chemical_formula_weight         1126.13
_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             2025-01-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.11.29 svn.rc9064207 for OlexSys, GUI svn.r7097)
;
_audit_update_record
;
2025-01-20 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.669(4)
_cell_angle_beta                 106.625(5)
_cell_angle_gamma                100.731(4)
_cell_formula_units_Z            2
_cell_length_a                   14.6482(7)
_cell_length_b                   14.8290(7)
_cell_length_c                   18.4781(10)
_cell_measurement_reflns_used    7019
_cell_measurement_temperature    150.2(4)
_cell_measurement_theta_max      72.4460
_cell_measurement_theta_min      3.1970
_cell_volume                     3548.9(4)
_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 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26771
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.972
_diffrn_reflns_theta_min         3.230
_exptl_absorpt_coefficient_mu    7.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       prism
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         13734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0534
_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)+(0.0843P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9866
_reflns_number_total             13734
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01104c2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 1574073--1574078.cif.'
_cod_original_cell_volume        3548.9(3)
_cod_database_code               1574075
_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   0.489
_shelx_estimated_absorpt_t_min   0.326
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C38(H38), C39(H39), C35(H35), C36(H36), C37(H37), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46)
2.b Fitted hexagon refined as free rotating group:
 C38(C39,C34,C35,C36,C37)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C)
2.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7A), B8(H8A), B9(H9A),
 B10(H10)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 238 electrons were 
found in a volume of 1066Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.35[C7H8] per Asymmetric Unit 
which account for 235 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
I1 I 0.39933(3) 0.17264(2) 0.10231(2) 0.04764(12) Uani 1 1 d . . . . .
I2 I 0.45238(2) 0.25907(2) 0.34311(2) 0.04006(11) Uani 1 1 d . . . . .
Si1 Si 0.51265(9) 0.47293(8) 0.24016(7) 0.0262(3) Uani 1 1 d . . . . .
Si2 Si 0.69103(9) 0.31608(8) 0.26520(7) 0.0267(3) Uani 1 1 d . . . . .
Al1 Al 0.51135(9) 0.30270(9) 0.23676(8) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.4518(3) 0.5461(3) 0.2961(2) 0.0267(8) Uani 1 1 d . . . . .
N2 N 0.4182(3) 0.5010(3) 0.1685(2) 0.0294(8) Uani 1 1 d . . . . .
N3 N 0.7606(3) 0.2709(2) 0.3389(2) 0.0296(8) Uani 1 1 d . . . . .
N4 N 0.7341(3) 0.2204(2) 0.2121(2) 0.0280(8) Uani 1 1 d . . . . .
C1 C 0.6391(3) 0.5381(3) 0.2558(3) 0.0286(9) Uani 1 1 d . . . . .
C2 C 0.7534(3) 0.4394(3) 0.2735(3) 0.0286(9) Uani 1 1 d . . . . .
C3 C 0.3899(3) 0.5471(3) 0.2280(3) 0.0280(9) Uani 1 1 d . . . . .
C4 C 0.3060(3) 0.5923(3) 0.2194(3) 0.0316(10) Uani 1 1 d . . . . .
C5 C 0.2153(4) 0.5417(4) 0.2186(3) 0.0428(12) Uani 1 1 d . . . . .
H5 H 0.2056 0.4779 0.2217 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1391(4) 0.5862(5) 0.2132(4) 0.0595(17) Uani 1 1 d . . . . .
H6 H 0.0763 0.5517 0.2110 0.071 Uiso 1 1 calc R U . . .
C7 C 0.1539(5) 0.6789(5) 0.2111(5) 0.0667(19) Uani 1 1 d . . . . .
H7 H 0.1018 0.7091 0.2087 0.080 Uiso 1 1 calc R U . . .
C8 C 0.2434(5) 0.7289(4) 0.2122(4) 0.0576(16) Uani 1 1 d . . . . .
H8 H 0.2527 0.7931 0.2102 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3205(4) 0.6861(4) 0.2164(3) 0.0396(11) Uani 1 1 d . . . . .
H9 H 0.3825 0.7208 0.2173 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7743(3) 0.2044(3) 0.2802(3) 0.0326(10) Uani 1 1 d . . . . .
C11 C 0.8240(4) 0.1268(3) 0.2913(3) 0.0370(11) Uani 1 1 d . . . . .
C12 C 0.7674(4) 0.0355(4) 0.2826(4) 0.0483(14) Uani 1 1 d . . . . .
H12 H 0.6973 0.0213 0.2687 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8154(4) -0.0343(4) 0.2947(4) 0.0558(16) Uani 1 1 d . . . . .
H13 H 0.7777 -0.0971 0.2886 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9159(5) -0.0141(4) 0.3150(5) 0.0620(18) Uani 1 1 d . . . . .
H14 H 0.9476 -0.0624 0.3240 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9723(4) 0.0766(4) 0.3227(4) 0.0594(18) Uani 1 1 d . . . . .
H15 H 1.0423 0.0902 0.3365 0.071 Uiso 1 1 calc R U . . .
C16 C 0.9255(4) 0.1472(4) 0.3101(4) 0.0449(13) Uani 1 1 d . . . . .
H16 H 0.9632 0.2092 0.3145 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7867(4) 0.2852(3) 0.4267(3) 0.0340(10) Uani 1 1 d . . . . .
C18 C 0.8977(4) 0.3064(4) 0.4665(3) 0.0473(13) Uani 1 1 d . . . . .
H18A H 0.9175 0.2472 0.4479 0.071 Uiso 1 1 calc R U . . .
H18B H 0.9154 0.3272 0.5250 0.071 Uiso 1 1 calc R U . . .
H18C H 0.9322 0.3584 0.4523 0.071 Uiso 1 1 calc R U . . .
C19 C 0.7285(4) 0.1960(4) 0.4376(4) 0.0483(13) Uani 1 1 d . . . . .
H19A H 0.6579 0.1801 0.4056 0.072 Uiso 1 1 calc R U . . .
H19B H 0.7369 0.2106 0.4945 0.072 Uiso 1 1 calc R U . . .
H19C H 0.7535 0.1403 0.4198 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7547(4) 0.3745(4) 0.4609(3) 0.0409(12) Uani 1 1 d . . . . .
H20A H 0.7908 0.4308 0.4522 0.061 Uiso 1 1 calc R U . . .
H20B H 0.7697 0.3885 0.5187 0.061 Uiso 1 1 calc R U . . .
H20C H 0.6831 0.3615 0.4339 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7230(4) 0.1655(4) 0.1284(3) 0.0416(12) Uani 1 1 d . . . . .
C22 C 0.6492(5) 0.0626(4) 0.0991(4) 0.0616(18) Uani 1 1 d . . . . .
H22A H 0.6783 0.0238 0.1297 0.092 Uiso 1 1 calc R U . . .
H22B H 0.6354 0.0301 0.0418 0.092 Uiso 1 1 calc R U . . .
H22C H 0.5871 0.0686 0.1074 0.092 Uiso 1 1 calc R U . . .
C23 C 0.8244(5) 0.1586(5) 0.1233(4) 0.0649(19) Uani 1 1 d . . . . .
H23A H 0.8714 0.2242 0.1461 0.097 Uiso 1 1 calc R U . . .
H23B H 0.8171 0.1293 0.0669 0.097 Uiso 1 1 calc R U . . .
H23C H 0.8495 0.1179 0.1536 0.097 Uiso 1 1 calc R U . . .
C24 C 0.6809(4) 0.2235(4) 0.0773(3) 0.0460(13) Uani 1 1 d . . . . .
H24A H 0.6180 0.2309 0.0830 0.069 Uiso 1 1 calc R U . . .
H24B H 0.6694 0.1887 0.0208 0.069 Uiso 1 1 calc R U . . .
H24C H 0.7283 0.2881 0.0952 0.069 Uiso 1 1 calc R U . . .
C25 C 0.4536(3) 0.5832(3) 0.3804(3) 0.0305(10) Uani 1 1 d . . . . .
C26 C 0.5490(4) 0.5748(4) 0.4336(3) 0.0363(11) Uani 1 1 d . . . . .
H26A H 0.5482 0.5060 0.4199 0.054 Uiso 1 1 calc R U . . .
H26B H 0.5552 0.6011 0.4900 0.054 Uiso 1 1 calc R U . . .
H26C H 0.6056 0.6120 0.4254 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3649(4) 0.5196(4) 0.3890(3) 0.0441(12) Uani 1 1 d . . . . .
H27A H 0.3624 0.4507 0.3681 0.066 Uiso 1 1 calc R U . . .
H27B H 0.3033 0.5298 0.3585 0.066 Uiso 1 1 calc R U . . .
H27C H 0.3722 0.5377 0.4458 0.066 Uiso 1 1 calc R U . . .
C28 C 0.4532(5) 0.6906(4) 0.4038(3) 0.0492(14) Uani 1 1 d . . . . .
H28A H 0.4611 0.7155 0.4607 0.074 Uiso 1 1 calc R U . . .
H28B H 0.3901 0.6956 0.3707 0.074 Uiso 1 1 calc R U . . .
H28C H 0.5083 0.7292 0.3949 0.074 Uiso 1 1 calc R U . . .
C29 C 0.3701(3) 0.4712(4) 0.0799(3) 0.0345(10) Uani 1 1 d . . . . .
C30 C 0.2687(4) 0.3988(4) 0.0521(3) 0.0496(14) Uani 1 1 d . . . . .
H30A H 0.2750 0.3453 0.0731 0.074 Uiso 1 1 calc R U . . .
H30B H 0.2413 0.3724 -0.0068 0.074 Uiso 1 1 calc R U . . .
H30C H 0.2241 0.4318 0.0721 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3643(4) 0.5605(4) 0.0543(3) 0.0481(13) Uani 1 1 d . . . . .
H31A H 0.3168 0.5899 0.0729 0.072 Uiso 1 1 calc R U . . .
H31B H 0.3424 0.5404 -0.0044 0.072 Uiso 1 1 calc R U . . .
H31C H 0.4301 0.6084 0.0782 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4366(4) 0.4204(4) 0.0444(3) 0.0375(11) Uani 1 1 d . . . . .
H32A H 0.5027 0.4665 0.0626 0.056 Uiso 1 1 calc R U . . .
H32B H 0.4076 0.3974 -0.0144 0.056 Uiso 1 1 calc R U . . .
H32C H 0.4425 0.3646 0.0623 0.056 Uiso 1 1 calc R U . . .
B1 B 0.7286(4) 0.5328(3) 0.3382(3) 0.0277(11) Uani 1 1 d . . . . .
H1 H 0.6921 0.5033 0.3760 0.033 Uiso 1 1 calc R U . . .
B2 B 0.7135(4) 0.6466(4) 0.3162(3) 0.0320(11) Uani 1 1 d . . . . .
H2 H 0.6843 0.7032 0.3486 0.038 Uiso 1 1 calc R U . . .
B3 B 0.6878(4) 0.6039(4) 0.2102(4) 0.0353(12) Uani 1 1 d . . . . .
H3 H 0.6400 0.6290 0.1651 0.042 Uiso 1 1 calc R U . . .
B4 B 0.6951(4) 0.4747(4) 0.1957(3) 0.0293(11) Uani 1 1 d . . . . .
H4 H 0.6379 0.4098 0.1459 0.035 Uiso 1 1 calc R U . . .
B5 B 0.8307(4) 0.4811(4) 0.2335(3) 0.0321(12) Uani 1 1 d . . . . .
H5A H 0.8689 0.4333 0.2026 0.039 Uiso 1 1 calc R U . . .
B6 B 0.8547(4) 0.5233(4) 0.3395(3) 0.0306(11) Uani 1 1 d . . . . .
H6A H 0.9098 0.5057 0.3858 0.037 Uiso 1 1 calc R U . . .
B7 B 0.8333(4) 0.6409(4) 0.3649(4) 0.0371(13) Uani 1 1 d . . . . .
H7A H 0.8745 0.6930 0.4279 0.045 Uiso 1 1 calc R U . . .
B8 B 0.8085(4) 0.6776(4) 0.2787(4) 0.0367(12) Uani 1 1 d . . . . .
H8A H 0.8380 0.7544 0.2819 0.044 Uiso 1 1 calc R U . . .
B9 B 0.7939(4) 0.5719(4) 0.1955(4) 0.0362(12) Uani 1 1 d . . . . .
H9A H 0.8072 0.5755 0.1395 0.043 Uiso 1 1 calc R U . . .
B10 B 0.8909(4) 0.6060(4) 0.2920(4) 0.0399(13) Uani 1 1 d . . . . .
H10 H 0.9713 0.6386 0.3036 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1158(9) 0.2429(8) 0.1652(6) 0.138(5) Uani 1 1 d . . . . .
H33A H 0.1829 0.2423 0.1661 0.207 Uiso 1 1 calc R U . . .
H33B H 0.0893 0.2790 0.1309 0.207 Uiso 1 1 calc R U . . .
H33C H 0.0727 0.1756 0.1438 0.207 Uiso 1 1 calc R U . . .
C38 C 0.0729(3) 0.4037(3) 0.3414(3) 0.073(2) Uani 1 1 d G . . . .
H38 H 0.0387 0.4514 0.3521 0.088 Uiso 1 1 calc R U . . .
C39 C 0.0696(3) 0.3605(3) 0.2636(3) 0.0570(16) Uani 1 1 d G . . . .
H39 H 0.0331 0.3786 0.2210 0.068 Uiso 1 1 calc R U . . .
C34 C 0.1197(3) 0.2908(3) 0.2480(3) 0.0641(19) Uani 1 1 d G . . . .
C35 C 0.1731(3) 0.2644(3) 0.3102(4) 0.085(3) Uani 1 1 d G . . . .
H35 H 0.2073 0.2167 0.2995 0.102 Uiso 1 1 calc R U . . .
C36 C 0.1764(3) 0.3076(4) 0.3880(3) 0.093(3) Uani 1 1 d G . . . .
H36 H 0.2130 0.2895 0.4306 0.111 Uiso 1 1 calc R U . . .
C37 C 0.1263(4) 0.3773(4) 0.4036(2) 0.083(3) Uani 1 1 d G . . . .
H37 H 0.1286 0.4068 0.4568 0.100 Uiso 1 1 calc R U . . .
C40 C 0.5265(8) -0.0244(7) 0.3997(6) 0.104(3) Uani 1 1 d . . . . .
H40A H 0.5202 0.0421 0.4109 0.157 Uiso 1 1 calc R U . . .
H40B H 0.5908 -0.0231 0.4360 0.157 Uiso 1 1 calc R U . . .
H40C H 0.4728 -0.0657 0.4082 0.157 Uiso 1 1 calc R U . . .
C41 C 0.5202(5) -0.0655(4) 0.3138(5) 0.0621(17) Uani 1 1 d . . . . .
C42 C 0.5685(5) -0.1361(5) 0.2928(5) 0.068(2) Uani 1 1 d . . . . .
H42 H 0.6056 -0.1571 0.3332 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5631(5) -0.1753(4) 0.2153(6) 0.072(2) Uani 1 1 d . . . . .
H43 H 0.5954 -0.2240 0.2021 0.087 Uiso 1 1 calc R U . . .
C44 C 0.5118(5) -0.1451(5) 0.1566(5) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.5072 -0.1734 0.1026 0.093 Uiso 1 1 calc R U . . .
C45 C 0.4672(6) -0.0740(5) 0.1763(5) 0.076(2) Uani 1 1 d . . . . .
H45 H 0.4334 -0.0514 0.1358 0.091 Uiso 1 1 calc R U . . .
C46 C 0.4702(5) -0.0345(5) 0.2531(5) 0.072(2) Uani 1 1 d . . . . .
H46 H 0.4379 0.0144 0.2652 0.086 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
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
N1 Si1 Al1 123.03(13) . . ?
N2 Si1 Al1 123.58(13) . . ?
N2 Si1 N1 72.31(16) . . ?
N2 Si1 C1 113.3(2) . . ?
C1 Si1 Al1 107.45(14) . . ?
C1 Si1 N1 113.90(18) . . ?
N3 Si2 Al1 122.08(13) . . ?
N3 Si2 N4 72.56(17) . . ?
N3 Si2 C2 114.2(2) . . ?
N4 Si2 Al1 122.48(13) . . ?
N4 Si2 C2 114.31(18) . . ?
C2 Si2 Al1 107.84(14) . . ?
I2 Al1 I1 106.37(5) . . ?
Si1 Al1 I1 113.15(6) . . ?
Si1 Al1 I2 112.53(5) . . ?
Si2 Al1 I1 112.99(5) . . ?
Si2 Al1 I2 112.10(6) . . ?
Si2 Al1 Si1 99.84(6) . . ?
C3 N1 Si1 90.5(3) . . ?
C3 N1 C25 130.4(3) . . ?
C25 N1 Si1 138.7(3) . . ?
C3 N2 Si1 90.3(3) . . ?
C3 N2 C29 130.3(4) . . ?
C29 N2 Si1 138.2(3) . . ?
C10 N3 Si2 90.2(3) . . ?
C10 N3 C17 130.4(4) . . ?
C17 N3 Si2 139.0(3) . . ?
C10 N4 Si2 90.4(3) . . ?
C10 N4 C21 129.8(4) . . ?
C21 N4 Si2 139.3(3) . . ?
B1 C1 Si1 113.9(3) . . ?
B1 C1 B4 87.7(3) . . ?
B2 C1 Si1 133.1(3) . . ?
B2 C1 B1 67.4(3) . . ?
B2 C1 B4 111.7(4) . . ?
B3 C1 Si1 134.1(4) . . ?
B3 C1 B1 112.0(4) . . ?
B3 C1 B2 65.9(3) . . ?
B3 C1 B4 67.7(3) . . ?
B4 C1 Si1 115.2(3) . . ?
B1 C2 Si2 114.6(3) . . ?
B4 C2 Si2 113.7(3) . . ?
B4 C2 B1 88.4(3) . . ?
B5 C2 Si2 133.1(3) . . ?
B5 C2 B1 112.3(3) . . ?
B5 C2 B4 68.3(3) . . ?
B5 C2 B6 66.3(3) . . ?
B6 C2 Si2 133.3(4) . . ?
B6 C2 B1 67.2(3) . . ?
B6 C2 B4 113.0(4) . . ?
N1 C3 N2 106.8(4) . . ?
N1 C3 C4 126.6(4) . . ?
N2 C3 C4 126.6(4) . . ?
C5 C4 C3 119.7(4) . . ?
C9 C4 C3 119.9(4) . . ?
C9 C4 C5 120.3(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.2(5) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N3 C10 C11 125.4(5) . . ?
N4 C10 N3 106.8(4) . . ?
N4 C10 C11 127.8(4) . . ?
C12 C11 C10 119.7(4) . . ?
C16 C11 C10 119.4(4) . . ?
C16 C11 C12 120.9(5) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.5(5) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 119.6(5) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N3 C17 C18 110.0(4) . . ?
N3 C17 C19 110.2(4) . . ?
N3 C17 C20 104.8(4) . . ?
C18 C17 C19 112.2(4) . . ?
C18 C17 C20 109.5(4) . . ?
C20 C17 C19 110.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 109.9(4) . . ?
N4 C21 C23 110.5(4) . . ?
N4 C21 C24 106.2(4) . . ?
C23 C21 C22 110.9(5) . . ?
C24 C21 C22 109.6(5) . . ?
C24 C21 C23 109.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 106.3(3) . . ?
N1 C25 C27 110.0(4) . . ?
N1 C25 C28 110.5(4) . . ?
C26 C25 C27 109.5(4) . . ?
C26 C25 C28 109.5(4) . . ?
C27 C25 C28 110.9(4) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 109.8(4) . . ?
N2 C29 C31 110.9(4) . . ?
N2 C29 C32 105.7(4) . . ?
C30 C29 C31 112.1(5) . . ?
C30 C29 C32 108.9(4) . . ?
C32 C29 C31 109.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 B1 C2 88.8(3) . . ?
C1 B1 H1 109.9 . . ?
C1 B1 B2 54.0(3) . . ?
C1 B1 B6 123.2(4) . . ?
C1 B1 B7 103.9(4) . . ?
C2 B1 H1 110.1 . . ?
C2 B1 B2 122.3(4) . . ?
C2 B1 B6 53.9(2) . . ?
C2 B1 B7 104.3(3) . . ?
B2 B1 H1 122.8 . . ?
B6 B1 H1 121.9 . . ?
B6 B1 B2 107.4(3) . . ?
B7 B1 H1 131.6 . . ?
B7 B1 B2 56.4(3) . . ?
B7 B1 B6 57.6(3) . . ?
C1 B2 B1 58.6(3) . . ?
C1 B2 H2 120.9 . . ?
C1 B2 B3 57.0(3) . . ?
C1 B2 B7 111.7(3) . . ?
C1 B2 B8 108.2(4) . . ?
B1 B2 H2 126.3 . . ?
B3 B2 B1 99.6(3) . . ?
B3 B2 H2 125.4 . . ?
B7 B2 B1 60.8(3) . . ?
B7 B2 H2 118.7 . . ?
B7 B2 B3 108.2(4) . . ?
B7 B2 B8 60.8(3) . . ?
B8 B2 B1 104.3(3) . . ?
B8 B2 H2 121.9 . . ?
B8 B2 B3 60.2(3) . . ?
C1 B3 B2 57.1(3) . . ?
C1 B3 H3 121.1 . . ?
C1 B3 B4 58.6(3) . . ?
C1 B3 B8 107.4(4) . . ?
C1 B3 B9 111.0(4) . . ?
B2 B3 H3 126.0 . . ?
B2 B3 B4 99.3(4) . . ?
B4 B3 H3 126.4 . . ?
B8 B3 B2 59.2(3) . . ?
B8 B3 H3 122.5 . . ?
B8 B3 B4 103.8(4) . . ?
B9 B3 B2 107.2(4) . . ?
B9 B3 H3 119.2 . . ?
B9 B3 B4 60.3(3) . . ?
B9 B3 B8 60.8(3) . . ?
C1 B4 B3 53.7(3) . . ?
C1 B4 H4 110.0 . . ?
C1 B4 B5 122.7(4) . . ?
C1 B4 B9 103.7(3) . . ?
C2 B4 C1 89.4(3) . . ?
C2 B4 B3 122.7(4) . . ?
C2 B4 H4 109.7 . . ?
C2 B4 B5 53.9(3) . . ?
C2 B4 B9 104.0(4) . . ?
B3 B4 H4 122.6 . . ?
B5 B4 B3 107.2(4) . . ?
B5 B4 H4 122.5 . . ?
B9 B4 B3 56.9(3) . . ?
B9 B4 H4 131.8 . . ?
B9 B4 B5 57.0(3) . . ?
C2 B5 B4 57.8(3) . . ?
C2 B5 H5A 121.6 . . ?
C2 B5 B6 57.0(3) . . ?
C2 B5 B9 110.5(4) . . ?
C2 B5 B10 107.6(4) . . ?
B4 B5 H5A 126.6 . . ?
B6 B5 B4 99.2(3) . . ?
B6 B5 H5A 125.6 . . ?
B9 B5 B4 60.4(3) . . ?
B9 B5 H5A 119.1 . . ?
B9 B5 B6 107.7(4) . . ?
B10 B5 B4 104.1(3) . . ?
B10 B5 H5A 122.0 . . ?
B10 B5 B6 59.8(3) . . ?
B10 B5 B9 61.0(3) . . ?
C2 B6 B1 58.9(3) . . ?
C2 B6 B5 56.7(3) . . ?
C2 B6 H6A 121.4 . . ?
C2 B6 B7 110.8(4) . . ?
C2 B6 B10 107.1(4) . . ?
B1 B6 H6A 126.1 . . ?
B5 B6 B1 99.7(4) . . ?
B5 B6 H6A 125.8 . . ?
B7 B6 B1 60.3(3) . . ?
B7 B6 B5 107.1(4) . . ?
B7 B6 H6A 119.4 . . ?
B10 B6 B1 103.8(4) . . ?
B10 B6 B5 59.5(3) . . ?
B10 B6 H6A 122.6 . . ?
B10 B6 B7 60.4(3) . . ?
B1 B7 H7A 123.3 . . ?
B2 B7 B1 62.8(3) . . ?
B2 B7 B6 116.8(4) . . ?
B2 B7 H7A 117.1 . . ?
B2 B7 B8 59.8(3) . . ?
B2 B7 B10 109.4(4) . . ?
B6 B7 B1 62.1(3) . . ?
B6 B7 H7A 117.6 . . ?
B6 B7 B10 59.4(3) . . ?
B8 B7 B1 105.0(4) . . ?
B8 B7 B6 109.3(4) . . ?
B8 B7 H7A 123.6 . . ?
B8 B7 B10 58.9(3) . . ?
B10 B7 B1 104.4(3) . . ?
B10 B7 H7A 124.0 . . ?
B2 B8 B3 60.6(3) . . ?
B2 B8 B7 59.4(3) . . ?
B2 B8 H8A 121.1 . . ?
B2 B8 B9 107.2(4) . . ?
B3 B8 H8A 121.0 . . ?
B3 B8 B9 59.5(3) . . ?
B7 B8 B3 107.4(4) . . ?
B7 B8 H8A 123.0 . . ?
B7 B8 B9 106.0(4) . . ?
B9 B8 H8A 123.1 . . ?
B10 B8 B2 110.9(4) . . ?
B10 B8 B3 110.9(4) . . ?
B10 B8 B7 61.0(3) . . ?
B10 B8 H8A 118.9 . . ?
B10 B8 B9 60.8(3) . . ?
B3 B9 B4 62.8(3) . . ?
B3 B9 B8 59.7(3) . . ?
B3 B9 H9A 117.1 . . ?
B3 B9 B10 109.1(4) . . ?
B4 B9 H9A 123.1 . . ?
B5 B9 B3 117.2(4) . . ?
B5 B9 B4 62.6(3) . . ?
B5 B9 B8 108.9(4) . . ?
B5 B9 H9A 117.4 . . ?
B5 B9 B10 59.3(3) . . ?
B8 B9 B4 104.8(3) . . ?
B8 B9 H9A 124.1 . . ?
B10 B9 B4 104.5(4) . . ?
B10 B9 B8 58.4(3) . . ?
B10 B9 H9A 124.3 . . ?
B5 B10 B6 60.7(3) . . ?
B5 B10 B7 107.8(4) . . ?
B5 B10 B9 59.6(3) . . ?
B5 B10 H10 120.7 . . ?
B6 B10 B7 60.1(3) . . ?
B6 B10 B9 107.3(4) . . ?
B6 B10 H10 120.8 . . ?
B7 B10 B9 105.3(4) . . ?
B7 B10 H10 123.2 . . ?
B8 B10 B5 111.2(4) . . ?
B8 B10 B6 110.9(4) . . ?
B8 B10 B7 60.1(3) . . ?
B8 B10 B9 60.8(3) . . ?
B8 B10 H10 119.1 . . ?
B9 B10 H10 123.3 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C34 C39 H39 120.0 . . ?
C39 C34 C33 120.8(6) . . ?
C35 C34 C33 119.2(6) . . ?
C35 C34 C39 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C42 C41 C40 119.7(8) . . ?
C46 C41 C40 123.0(7) . . ?
C46 C41 C42 117.2(7) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(7) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(7) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(8) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(8) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.5(6) . . ?
C45 C46 H46 119.7 . . ?
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
I1 Al1 2.5466(13) . ?
I2 Al1 2.5448(14) . ?
Si1 Al1 2.5046(17) . ?
Si1 N1 1.823(3) . ?
Si1 N2 1.818(4) . ?
Si1 C1 1.823(5) . ?
Si2 Al1 2.4901(17) . ?
Si2 N3 1.815(4) . ?
Si2 N4 1.818(3) . ?
Si2 C2 1.831(4) . ?
N1 C3 1.331(6) . ?
N1 C25 1.495(5) . ?
N2 C3 1.345(5) . ?
N2 C29 1.486(6) . ?
N3 C10 1.345(5) . ?
N3 C17 1.502(6) . ?
N4 C10 1.333(6) . ?
N4 C21 1.486(6) . ?
C1 B1 1.733(7) . ?
C1 B2 1.645(7) . ?
C1 B3 1.644(7) . ?
C1 B4 1.742(6) . ?
C2 B1 1.739(6) . ?
C2 B4 1.714(7) . ?
C2 B5 1.636(7) . ?
C2 B6 1.642(7) . ?
C3 C4 1.495(6) . ?
C4 C5 1.394(6) . ?
C4 C9 1.386(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.500(6) . ?
C11 C12 1.392(7) . ?
C11 C16 1.379(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.362(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.512(7) . ?
C17 C19 1.528(7) . ?
C17 C20 1.523(6) . ?
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 C22 1.548(8) . ?
C21 C23 1.536(7) . ?
C21 C24 1.521(8) . ?
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 . ?
C25 C26 1.510(7) . ?
C25 C27 1.531(7) . ?
C25 C28 1.535(6) . ?
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 C30 1.515(7) . ?
C29 C31 1.529(7) . ?
C29 C32 1.523(6) . ?
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 . ?
B1 H1 1.1200 . ?
B1 B2 1.876(7) . ?
B1 B6 1.873(7) . ?
B1 B7 1.841(7) . ?
B2 H2 1.1200 . ?
B2 B3 1.790(8) . ?
B2 B7 1.757(8) . ?
B2 B8 1.764(8) . ?
B3 H3 1.1200 . ?
B3 B4 1.889(7) . ?
B3 B8 1.782(8) . ?
B3 B9 1.778(7) . ?
B4 H4 1.1200 . ?
B4 B5 1.882(7) . ?
B4 B9 1.844(8) . ?
B5 H5A 1.1200 . ?
B5 B6 1.793(8) . ?
B5 B9 1.777(8) . ?
B5 B10 1.772(8) . ?
B6 H6A 1.1200 . ?
B6 B7 1.791(7) . ?
B6 B10 1.778(8) . ?
B7 H7A 1.1200 . ?
B7 B8 1.781(9) . ?
B7 B10 1.796(8) . ?
B8 H8A 1.1200 . ?
B8 B9 1.803(8) . ?
B8 B10 1.758(8) . ?
B9 H9A 1.1200 . ?
B9 B10 1.803(9) . ?
B10 H10 1.1200 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.482(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C38 C37 1.3900 . ?
C39 H39 0.9500 . ?
C39 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.508(11) . ?
C41 C42 1.400(9) . ?
C41 C46 1.391(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.365(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.362(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.366(11) . ?
C46 H46 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 N1 C3 N2 -3.8(3) . . . . ?
Si1 N1 C3 C4 177.2(4) . . . . ?
Si1 N1 C25 C26 17.4(6) . . . . ?
Si1 N1 C25 C27 -101.0(5) . . . . ?
Si1 N1 C25 C28 136.2(4) . . . . ?
Si1 N2 C3 N1 3.8(3) . . . . ?
Si1 N2 C3 C4 -177.2(4) . . . . ?
Si1 N2 C29 C30 101.2(5) . . . . ?
Si1 N2 C29 C31 -134.3(4) . . . . ?
Si1 N2 C29 C32 -16.0(6) . . . . ?
Si1 C1 B1 C2 99.0(3) . . . . ?
Si1 C1 B1 B2 -128.7(3) . . . . ?
Si1 C1 B1 B6 143.2(3) . . . . ?
Si1 C1 B1 B7 -156.6(3) . . . . ?
Si1 C1 B2 B1 102.2(5) . . . . ?
Si1 C1 B2 B3 -128.8(5) . . . . ?
Si1 C1 B2 B7 133.1(4) . . . . ?
Si1 C1 B2 B8 -161.9(4) . . . . ?
Si1 C1 B3 B2 127.5(4) . . . . ?
Si1 C1 B3 B4 -104.1(4) . . . . ?
Si1 C1 B3 B8 160.1(3) . . . . ?
Si1 C1 B3 B9 -135.2(4) . . . . ?
Si1 C1 B4 C2 -97.5(3) . . . . ?
Si1 C1 B4 B3 129.7(4) . . . . ?
Si1 C1 B4 B5 -142.4(4) . . . . ?
Si1 C1 B4 B9 158.3(3) . . . . ?
Si2 N3 C10 N4 3.3(3) . . . . ?
Si2 N3 C10 C11 -175.6(4) . . . . ?
Si2 N3 C17 C18 -128.5(4) . . . . ?
Si2 N3 C17 C19 107.3(5) . . . . ?
Si2 N3 C17 C20 -10.9(6) . . . . ?
Si2 N4 C10 N3 -3.3(3) . . . . ?
Si2 N4 C10 C11 175.6(4) . . . . ?
Si2 N4 C21 C22 -102.1(5) . . . . ?
Si2 N4 C21 C23 135.0(5) . . . . ?
Si2 N4 C21 C24 16.3(7) . . . . ?
Si2 C2 B1 C1 -97.5(3) . . . . ?
Si2 C2 B1 B2 -142.5(3) . . . . ?
Si2 C2 B1 B6 128.7(4) . . . . ?
Si2 C2 B1 B7 158.5(3) . . . . ?
Si2 C2 B4 C1 98.5(3) . . . . ?
Si2 C2 B4 B3 143.1(3) . . . . ?
Si2 C2 B4 B5 -128.9(3) . . . . ?
Si2 C2 B4 B9 -157.5(3) . . . . ?
Si2 C2 B5 B4 102.7(5) . . . . ?
Si2 C2 B5 B6 -128.0(5) . . . . ?
Si2 C2 B5 B9 133.7(4) . . . . ?
Si2 C2 B5 B10 -161.4(4) . . . . ?
Si2 C2 B6 B1 -103.0(4) . . . . ?
Si2 C2 B6 B5 127.7(4) . . . . ?
Si2 C2 B6 B7 -135.0(4) . . . . ?
Si2 C2 B6 B10 160.8(3) . . . . ?
Al1 Si1 N1 C3 -116.2(2) . . . . ?
Al1 Si1 N1 C25 56.5(5) . . . . ?
Al1 Si1 N2 C3 115.6(2) . . . . ?
Al1 Si1 N2 C29 -51.6(5) . . . . ?
Al1 Si1 C1 B1 -52.8(3) . . . . ?
Al1 Si1 C1 B2 -133.5(4) . . . . ?
Al1 Si1 C1 B3 129.1(4) . . . . ?
Al1 Si1 C1 B4 46.3(3) . . . . ?
Al1 Si2 N3 C10 115.4(2) . . . . ?
Al1 Si2 N3 C17 -57.5(5) . . . . ?
Al1 Si2 N4 C10 -114.9(2) . . . . ?
Al1 Si2 N4 C21 56.8(5) . . . . ?
Al1 Si2 C2 B1 50.6(3) . . . . ?
Al1 Si2 C2 B4 -49.1(3) . . . . ?
Al1 Si2 C2 B5 -131.0(4) . . . . ?
Al1 Si2 C2 B6 131.8(4) . . . . ?
N1 Si1 N2 C3 -2.8(2) . . . . ?
N1 Si1 N2 C29 -169.9(5) . . . . ?
N1 Si1 C1 B1 87.0(3) . . . . ?
N1 Si1 C1 B2 6.3(5) . . . . ?
N1 Si1 C1 B3 -91.1(4) . . . . ?
N1 Si1 C1 B4 -173.8(3) . . . . ?
N1 C3 C4 C5 -81.3(6) . . . . ?
N1 C3 C4 C9 95.3(6) . . . . ?
N2 Si1 N1 C3 2.8(2) . . . . ?
N2 Si1 N1 C25 175.5(5) . . . . ?
N2 Si1 C1 B1 167.1(2) . . . . ?
N2 Si1 C1 B2 86.5(5) . . . . ?
N2 Si1 C1 B3 -11.0(5) . . . . ?
N2 Si1 C1 B4 -93.7(3) . . . . ?
N2 C3 C4 C5 99.9(6) . . . . ?
N2 C3 C4 C9 -83.5(6) . . . . ?
N3 Si2 N4 C10 2.5(3) . . . . ?
N3 Si2 N4 C21 174.2(5) . . . . ?
N3 Si2 C2 B1 -88.6(3) . . . . ?
N3 Si2 C2 B4 171.7(3) . . . . ?
N3 Si2 C2 B5 89.8(5) . . . . ?
N3 Si2 C2 B6 -7.4(5) . . . . ?
N3 C10 C11 C12 90.7(7) . . . . ?
N3 C10 C11 C16 -89.1(6) . . . . ?
N4 Si2 N3 C10 -2.4(3) . . . . ?
N4 Si2 N3 C17 -175.3(5) . . . . ?
N4 Si2 C2 B1 -169.5(3) . . . . ?
N4 Si2 C2 B4 90.7(3) . . . . ?
N4 Si2 C2 B5 8.9(5) . . . . ?
N4 Si2 C2 B6 -88.4(4) . . . . ?
N4 C10 C11 C12 -88.0(7) . . . . ?
N4 C10 C11 C16 92.2(6) . . . . ?
C1 Si1 N1 C3 111.0(3) . . . . ?
C1 Si1 N1 C25 -76.3(5) . . . . ?
C1 Si1 N2 C3 -111.8(3) . . . . ?
C1 Si1 N2 C29 81.1(5) . . . . ?
C1 B1 B2 B3 -41.3(3) . . . . ?
C1 B1 B2 B7 -146.8(4) . . . . ?
C1 B1 B2 B8 -102.8(4) . . . . ?
C1 B1 B6 C2 -59.6(4) . . . . ?
C1 B1 B6 B5 -18.6(5) . . . . ?
C1 B1 B6 B7 85.7(4) . . . . ?
C1 B1 B6 B10 42.2(5) . . . . ?
C1 B1 B7 B2 27.1(3) . . . . ?
C1 B1 B7 B6 -120.7(4) . . . . ?
C1 B1 B7 B8 -16.5(4) . . . . ?
C1 B1 B7 B10 -77.6(4) . . . . ?
C1 B2 B3 B4 -42.7(3) . . . . ?
C1 B2 B3 B8 -143.2(4) . . . . ?
C1 B2 B3 B9 -104.3(4) . . . . ?
C1 B2 B7 B1 -30.1(4) . . . . ?
C1 B2 B7 B6 1.7(6) . . . . ?
C1 B2 B7 B8 99.4(4) . . . . ?
C1 B2 B7 B10 66.5(5) . . . . ?
C1 B2 B8 B3 31.9(4) . . . . ?
C1 B2 B8 B7 -105.1(4) . . . . ?
C1 B2 B8 B9 -6.4(5) . . . . ?
C1 B2 B8 B10 -71.1(5) . . . . ?
C1 B3 B4 C2 -60.7(4) . . . . ?
C1 B3 B4 B5 -118.3(4) . . . . ?
C1 B3 B4 B9 -146.3(4) . . . . ?
C1 B3 B8 B2 -31.7(3) . . . . ?
C1 B3 B8 B7 6.2(5) . . . . ?
C1 B3 B8 B9 104.8(4) . . . . ?
C1 B3 B8 B10 71.1(5) . . . . ?
C1 B3 B9 B4 30.5(4) . . . . ?
C1 B3 B9 B5 -1.8(6) . . . . ?
C1 B3 B9 B8 -98.8(5) . . . . ?
C1 B3 B9 B10 -66.4(5) . . . . ?
C1 B4 B5 C2 61.0(4) . . . . ?
C1 B4 B5 B6 19.9(5) . . . . ?
C1 B4 B5 B9 -85.4(4) . . . . ?
C1 B4 B5 B10 -41.1(5) . . . . ?
C1 B4 B9 B3 -27.4(4) . . . . ?
C1 B4 B9 B5 120.3(4) . . . . ?
C1 B4 B9 B8 16.4(5) . . . . ?
C1 B4 B9 B10 76.9(4) . . . . ?
C2 Si2 N3 C10 -111.8(3) . . . . ?
C2 Si2 N3 C17 75.3(5) . . . . ?
C2 Si2 N4 C10 111.8(3) . . . . ?
C2 Si2 N4 C21 -76.5(5) . . . . ?
C2 B1 B2 C1 60.8(4) . . . . ?
C2 B1 B2 B3 19.5(5) . . . . ?
C2 B1 B2 B7 -86.0(4) . . . . ?
C2 B1 B2 B8 -42.0(5) . . . . ?
C2 B1 B6 B5 41.0(3) . . . . ?
C2 B1 B6 B7 145.3(4) . . . . ?
C2 B1 B6 B10 101.8(4) . . . . ?
C2 B1 B7 B2 119.5(4) . . . . ?
C2 B1 B7 B6 -28.3(4) . . . . ?
C2 B1 B7 B8 75.8(4) . . . . ?
C2 B1 B7 B10 14.8(5) . . . . ?
C2 B4 B5 B6 -41.1(3) . . . . ?
C2 B4 B5 B9 -146.3(4) . . . . ?
C2 B4 B5 B10 -102.1(4) . . . . ?
C2 B4 B9 B3 -120.2(4) . . . . ?
C2 B4 B9 B5 27.5(3) . . . . ?
C2 B4 B9 B8 -76.4(4) . . . . ?
C2 B4 B9 B10 -15.9(4) . . . . ?
C2 B5 B6 B1 -42.2(3) . . . . ?
C2 B5 B6 B7 -104.0(4) . . . . ?
C2 B5 B6 B10 -142.7(4) . . . . ?
C2 B5 B9 B3 2.3(6) . . . . ?
C2 B5 B9 B4 -30.0(3) . . . . ?
C2 B5 B9 B8 67.2(5) . . . . ?
C2 B5 B9 B10 99.3(4) . . . . ?
C2 B5 B10 B6 32.3(4) . . . . ?
C2 B5 B10 B7 -6.4(6) . . . . ?
C2 B5 B10 B8 -70.6(5) . . . . ?
C2 B5 B10 B9 -104.1(4) . . . . ?
C2 B6 B7 B1 31.4(4) . . . . ?
C2 B6 B7 B2 -0.6(6) . . . . ?
C2 B6 B7 B8 -65.8(5) . . . . ?
C2 B6 B7 B10 -98.4(4) . . . . ?
C2 B6 B10 B5 -32.0(3) . . . . ?
C2 B6 B10 B7 104.6(4) . . . . ?
C2 B6 B10 B8 71.2(5) . . . . ?
C2 B6 B10 B9 6.5(5) . . . . ?
C3 N1 C25 C26 -172.2(4) . . . . ?
C3 N1 C25 C27 69.4(6) . . . . ?
C3 N1 C25 C28 -53.4(6) . . . . ?
C3 N2 C29 C30 -61.8(6) . . . . ?
C3 N2 C29 C31 62.7(6) . . . . ?
C3 N2 C29 C32 -179.0(4) . . . . ?
C3 C4 C5 C6 177.9(5) . . . . ?
C3 C4 C9 C8 -177.0(5) . . . . ?
C4 C5 C6 C7 -1.9(10) . . . . ?
C5 C4 C9 C8 -0.4(8) . . . . ?
C5 C6 C7 C8 1.6(11) . . . . ?
C6 C7 C8 C9 -0.6(11) . . . . ?
C7 C8 C9 C4 0.0(10) . . . . ?
C9 C4 C5 C6 1.3(8) . . . . ?
C10 N3 C17 C18 60.9(6) . . . . ?
C10 N3 C17 C19 -63.3(6) . . . . ?
C10 N3 C17 C20 178.4(4) . . . . ?
C10 N4 C21 C22 67.1(6) . . . . ?
C10 N4 C21 C23 -55.7(7) . . . . ?
C10 N4 C21 C24 -174.5(4) . . . . ?
C10 C11 C12 C13 -178.8(5) . . . . ?
C10 C11 C16 C15 178.1(6) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C12 C11 C16 C15 -1.7(9) . . . . ?
C12 C13 C14 C15 -1.2(11) . . . . ?
C13 C14 C15 C16 0.5(11) . . . . ?
C14 C15 C16 C11 0.9(10) . . . . ?
C16 C11 C12 C13 1.0(9) . . . . ?
C17 N3 C10 N4 177.2(4) . . . . ?
C17 N3 C10 C11 -1.7(7) . . . . ?
C21 N4 C10 N3 -176.3(4) . . . . ?
C21 N4 C10 C11 2.6(8) . . . . ?
C25 N1 C3 N2 -177.5(4) . . . . ?
C25 N1 C3 C4 3.5(7) . . . . ?
C29 N2 C3 N1 172.6(4) . . . . ?
C29 N2 C3 C4 -8.4(7) . . . . ?
B1 C1 B2 B3 129.1(3) . . . . ?
B1 C1 B2 B7 30.9(4) . . . . ?
B1 C1 B2 B8 95.9(4) . . . . ?
B1 C1 B3 B2 -50.6(3) . . . . ?
B1 C1 B3 B4 77.8(3) . . . . ?
B1 C1 B3 B8 -18.0(4) . . . . ?
B1 C1 B3 B9 46.7(5) . . . . ?
B1 C1 B4 C2 17.9(3) . . . . ?
B1 C1 B4 B3 -114.9(4) . . . . ?
B1 C1 B4 B5 -27.0(5) . . . . ?
B1 C1 B4 B9 -86.4(4) . . . . ?
B1 C2 B4 C1 -17.9(3) . . . . ?
B1 C2 B4 B3 26.8(4) . . . . ?
B1 C2 B4 B5 114.8(3) . . . . ?
B1 C2 B4 B9 86.2(3) . . . . ?
B1 C2 B5 B4 -78.8(4) . . . . ?
B1 C2 B5 B6 50.5(4) . . . . ?
B1 C2 B5 B9 -47.8(5) . . . . ?
B1 C2 B5 B10 17.1(5) . . . . ?
B1 C2 B6 B5 -129.3(4) . . . . ?
B1 C2 B6 B7 -31.9(4) . . . . ?
B1 C2 B6 B10 -96.1(4) . . . . ?
B1 B2 B3 C1 42.2(3) . . . . ?
B1 B2 B3 B4 -0.5(4) . . . . ?
B1 B2 B3 B8 -101.0(4) . . . . ?
B1 B2 B3 B9 -62.1(4) . . . . ?
B1 B2 B7 B6 31.8(4) . . . . ?
B1 B2 B7 B8 129.5(4) . . . . ?
B1 B2 B7 B10 96.6(4) . . . . ?
B1 B2 B8 B3 93.0(4) . . . . ?
B1 B2 B8 B7 -44.0(3) . . . . ?
B1 B2 B8 B9 54.7(5) . . . . ?
B1 B2 B8 B10 -9.9(5) . . . . ?
B1 B6 B7 B2 -32.0(4) . . . . ?
B1 B6 B7 B8 -97.2(4) . . . . ?
B1 B6 B7 B10 -129.8(4) . . . . ?
B1 B6 B10 B5 -93.2(4) . . . . ?
B1 B6 B10 B7 43.4(3) . . . . ?
B1 B6 B10 B8 10.0(5) . . . . ?
B1 B6 B10 B9 -54.7(4) . . . . ?
B1 B7 B8 B2 45.3(3) . . . . ?
B1 B7 B8 B3 6.8(4) . . . . ?
B1 B7 B8 B9 -55.6(4) . . . . ?
B1 B7 B8 B10 -97.9(4) . . . . ?
B1 B7 B10 B5 -5.6(5) . . . . ?
B1 B7 B10 B6 -44.5(4) . . . . ?
B1 B7 B10 B8 99.1(4) . . . . ?
B1 B7 B10 B9 56.9(5) . . . . ?
B2 C1 B1 C2 -132.4(3) . . . . ?
B2 C1 B1 B6 -88.2(4) . . . . ?
B2 C1 B1 B7 -28.0(3) . . . . ?
B2 C1 B3 B4 128.4(4) . . . . ?
B2 C1 B3 B8 32.6(3) . . . . ?
B2 C1 B3 B9 97.3(4) . . . . ?
B2 C1 B4 C2 82.4(4) . . . . ?
B2 C1 B4 B3 -50.4(4) . . . . ?
B2 C1 B4 B5 37.5(6) . . . . ?
B2 C1 B4 B9 -21.8(5) . . . . ?
B2 B1 B6 C2 -117.6(4) . . . . ?
B2 B1 B6 B5 -76.6(4) . . . . ?
B2 B1 B6 B7 27.7(4) . . . . ?
B2 B1 B6 B10 -15.8(4) . . . . ?
B2 B1 B7 B6 -147.8(4) . . . . ?
B2 B1 B7 B8 -43.7(3) . . . . ?
B2 B1 B7 B10 -104.7(4) . . . . ?
B2 B3 B4 C1 41.8(3) . . . . ?
B2 B3 B4 C2 -18.9(5) . . . . ?
B2 B3 B4 B5 -76.5(4) . . . . ?
B2 B3 B4 B9 -104.5(4) . . . . ?
B2 B3 B8 B7 37.9(3) . . . . ?
B2 B3 B8 B9 136.6(4) . . . . ?
B2 B3 B8 B10 102.8(4) . . . . ?
B2 B3 B9 B4 91.1(4) . . . . ?
B2 B3 B9 B5 58.8(5) . . . . ?
B2 B3 B9 B8 -38.2(4) . . . . ?
B2 B3 B9 B10 -5.8(5) . . . . ?
B2 B7 B8 B3 -38.5(3) . . . . ?
B2 B7 B8 B9 -100.8(4) . . . . ?
B2 B7 B8 B10 -143.2(4) . . . . ?
B2 B7 B10 B5 -71.4(5) . . . . ?
B2 B7 B10 B6 -110.3(4) . . . . ?
B2 B7 B10 B8 33.3(4) . . . . ?
B2 B7 B10 B9 -8.9(5) . . . . ?
B2 B8 B9 B3 38.8(4) . . . . ?
B2 B8 B9 B4 -6.6(5) . . . . ?
B2 B8 B9 B5 -72.2(5) . . . . ?
B2 B8 B9 B10 -104.7(4) . . . . ?
B2 B8 B10 B5 65.5(5) . . . . ?
B2 B8 B10 B6 0.0(6) . . . . ?
B2 B8 B10 B7 -33.5(4) . . . . ?
B2 B8 B10 B9 98.6(4) . . . . ?
B3 C1 B1 C2 -82.5(3) . . . . ?
B3 C1 B1 B2 49.9(3) . . . . ?
B3 C1 B1 B6 -38.3(5) . . . . ?
B3 C1 B1 B7 21.9(4) . . . . ?
B3 C1 B2 B1 -129.1(3) . . . . ?
B3 C1 B2 B7 -98.2(4) . . . . ?
B3 C1 B2 B8 -33.1(4) . . . . ?
B3 C1 B4 C2 132.8(4) . . . . ?
B3 C1 B4 B5 87.9(5) . . . . ?
B3 C1 B4 B9 28.6(4) . . . . ?
B3 B2 B7 B1 -91.0(4) . . . . ?
B3 B2 B7 B6 -59.2(5) . . . . ?
B3 B2 B7 B8 38.5(3) . . . . ?
B3 B2 B7 B10 5.6(5) . . . . ?
B3 B2 B8 B7 -137.0(4) . . . . ?
B3 B2 B8 B9 -38.3(4) . . . . ?
B3 B2 B8 B10 -102.9(4) . . . . ?
B3 B4 B5 C2 118.4(4) . . . . ?
B3 B4 B5 B6 77.3(4) . . . . ?
B3 B4 B5 B9 -28.0(4) . . . . ?
B3 B4 B5 B10 16.3(5) . . . . ?
B3 B4 B9 B5 147.7(4) . . . . ?
B3 B4 B9 B8 43.8(4) . . . . ?
B3 B4 B9 B10 104.3(4) . . . . ?
B3 B8 B9 B4 -45.5(4) . . . . ?
B3 B8 B9 B5 -111.1(4) . . . . ?
B3 B8 B9 B10 -143.6(4) . . . . ?
B3 B8 B10 B5 0.1(6) . . . . ?
B3 B8 B10 B6 -65.4(5) . . . . ?
B3 B8 B10 B7 -98.9(4) . . . . ?
B3 B8 B10 B9 33.2(4) . . . . ?
B3 B9 B10 B5 110.9(4) . . . . ?
B3 B9 B10 B6 71.9(5) . . . . ?
B3 B9 B10 B7 9.0(5) . . . . ?
B3 B9 B10 B8 -32.9(4) . . . . ?
B4 C1 B1 C2 -17.7(3) . . . . ?
B4 C1 B1 B2 114.7(3) . . . . ?
B4 C1 B1 B6 26.6(4) . . . . ?
B4 C1 B1 B7 86.7(3) . . . . ?
B4 C1 B2 B1 -77.7(4) . . . . ?
B4 C1 B2 B3 51.3(4) . . . . ?
B4 C1 B2 B7 -46.8(5) . . . . ?
B4 C1 B2 B8 18.2(5) . . . . ?
B4 C1 B3 B2 -128.4(4) . . . . ?
B4 C1 B3 B8 -95.8(4) . . . . ?
B4 C1 B3 B9 -31.1(4) . . . . ?
B4 C2 B1 C1 17.9(3) . . . . ?
B4 C2 B1 B2 -27.0(4) . . . . ?
B4 C2 B1 B6 -115.8(4) . . . . ?
B4 C2 B1 B7 -86.1(4) . . . . ?
B4 C2 B5 B6 129.3(3) . . . . ?
B4 C2 B5 B9 31.0(4) . . . . ?
B4 C2 B5 B10 95.9(4) . . . . ?
B4 C2 B6 B1 77.9(3) . . . . ?
B4 C2 B6 B5 -51.4(3) . . . . ?
B4 C2 B6 B7 45.9(5) . . . . ?
B4 C2 B6 B10 -18.2(4) . . . . ?
B4 B3 B8 B2 -92.7(4) . . . . ?
B4 B3 B8 B7 -54.8(4) . . . . ?
B4 B3 B8 B9 43.8(3) . . . . ?
B4 B3 B8 B10 10.1(5) . . . . ?
B4 B3 B9 B5 -32.3(4) . . . . ?
B4 B3 B9 B8 -129.2(4) . . . . ?
B4 B3 B9 B10 -96.9(4) . . . . ?
B4 B5 B6 C2 41.6(3) . . . . ?
B4 B5 B6 B1 -0.7(4) . . . . ?
B4 B5 B6 B7 -62.4(4) . . . . ?
B4 B5 B6 B10 -101.1(4) . . . . ?
B4 B5 B9 B3 32.4(4) . . . . ?
B4 B5 B9 B8 97.3(4) . . . . ?
B4 B5 B9 B10 129.4(4) . . . . ?
B4 B5 B10 B6 92.5(4) . . . . ?
B4 B5 B10 B7 53.8(5) . . . . ?
B4 B5 B10 B8 -10.3(5) . . . . ?
B4 B5 B10 B9 -43.9(3) . . . . ?
B4 B9 B10 B5 45.1(3) . . . . ?
B4 B9 B10 B6 6.1(4) . . . . ?
B4 B9 B10 B7 -56.8(4) . . . . ?
B4 B9 B10 B8 -98.7(4) . . . . ?
B5 C2 B1 C1 83.7(4) . . . . ?
B5 C2 B1 B2 38.7(6) . . . . ?
B5 C2 B1 B6 -50.0(4) . . . . ?
B5 C2 B1 B7 -20.3(5) . . . . ?
B5 C2 B4 C1 -132.6(3) . . . . ?
B5 C2 B4 B3 -88.0(4) . . . . ?
B5 C2 B4 B9 -28.6(3) . . . . ?
B5 C2 B6 B1 129.3(4) . . . . ?
B5 C2 B6 B7 97.3(4) . . . . ?
B5 C2 B6 B10 33.1(3) . . . . ?
B5 B4 B9 B3 -147.7(4) . . . . ?
B5 B4 B9 B8 -103.9(4) . . . . ?
B5 B4 B9 B10 -43.4(3) . . . . ?
B5 B6 B7 B1 91.5(4) . . . . ?
B5 B6 B7 B2 59.5(5) . . . . ?
B5 B6 B7 B8 -5.7(5) . . . . ?
B5 B6 B7 B10 -38.2(4) . . . . ?
B5 B6 B10 B7 136.7(4) . . . . ?
B5 B6 B10 B8 103.2(5) . . . . ?
B5 B6 B10 B9 38.5(3) . . . . ?
B5 B9 B10 B6 -39.0(3) . . . . ?
B5 B9 B10 B7 -101.9(4) . . . . ?
B5 B9 B10 B8 -143.8(4) . . . . ?
B6 C2 B1 C1 133.8(4) . . . . ?
B6 C2 B1 B2 88.8(4) . . . . ?
B6 C2 B1 B7 29.7(4) . . . . ?
B6 C2 B4 C1 -82.2(4) . . . . ?
B6 C2 B4 B3 -37.6(5) . . . . ?
B6 C2 B4 B5 50.4(3) . . . . ?
B6 C2 B4 B9 21.8(4) . . . . ?
B6 C2 B5 B4 -129.3(3) . . . . ?
B6 C2 B5 B9 -98.3(4) . . . . ?
B6 C2 B5 B10 -33.4(4) . . . . ?
B6 B1 B2 C1 118.7(4) . . . . ?
B6 B1 B2 B3 77.4(4) . . . . ?
B6 B1 B2 B7 -28.1(3) . . . . ?
B6 B1 B2 B8 15.9(5) . . . . ?
B6 B1 B7 B2 147.8(4) . . . . ?
B6 B1 B7 B8 104.2(4) . . . . ?
B6 B1 B7 B10 43.1(4) . . . . ?
B6 B5 B9 B3 -58.3(5) . . . . ?
B6 B5 B9 B4 -90.6(4) . . . . ?
B6 B5 B9 B8 6.6(5) . . . . ?
B6 B5 B9 B10 38.8(3) . . . . ?
B6 B5 B10 B7 -38.7(4) . . . . ?
B6 B5 B10 B8 -102.8(4) . . . . ?
B6 B5 B10 B9 -136.4(4) . . . . ?
B6 B7 B8 B2 110.4(4) . . . . ?
B6 B7 B8 B3 71.9(4) . . . . ?
B6 B7 B8 B9 9.6(5) . . . . ?
B6 B7 B8 B10 -32.8(4) . . . . ?
B6 B7 B10 B5 38.9(4) . . . . ?
B6 B7 B10 B8 143.6(4) . . . . ?
B6 B7 B10 B9 101.4(4) . . . . ?
B7 B1 B2 C1 146.8(4) . . . . ?
B7 B1 B2 B3 105.5(4) . . . . ?
B7 B1 B2 B8 44.0(4) . . . . ?
B7 B1 B6 C2 -145.3(4) . . . . ?
B7 B1 B6 B5 -104.3(4) . . . . ?
B7 B1 B6 B10 -43.5(4) . . . . ?
B7 B2 B3 C1 104.5(4) . . . . ?
B7 B2 B3 B4 61.8(4) . . . . ?
B7 B2 B3 B8 -38.8(4) . . . . ?
B7 B2 B3 B9 0.2(5) . . . . ?
B7 B2 B8 B3 137.0(4) . . . . ?
B7 B2 B8 B9 98.7(4) . . . . ?
B7 B2 B8 B10 34.1(4) . . . . ?
B7 B6 B10 B5 -136.7(4) . . . . ?
B7 B6 B10 B8 -33.4(4) . . . . ?
B7 B6 B10 B9 -98.1(4) . . . . ?
B7 B8 B9 B3 101.1(4) . . . . ?
B7 B8 B9 B4 55.6(5) . . . . ?
B7 B8 B9 B5 -10.0(5) . . . . ?
B7 B8 B9 B10 -42.5(4) . . . . ?
B7 B8 B10 B5 99.0(4) . . . . ?
B7 B8 B10 B6 33.4(4) . . . . ?
B7 B8 B10 B9 132.1(4) . . . . ?
B8 B2 B3 C1 143.2(4) . . . . ?
B8 B2 B3 B4 100.6(4) . . . . ?
B8 B2 B3 B9 38.9(3) . . . . ?
B8 B2 B7 B1 -129.5(4) . . . . ?
B8 B2 B7 B6 -97.7(5) . . . . ?
B8 B2 B7 B10 -32.9(4) . . . . ?
B8 B3 B4 C1 102.2(4) . . . . ?
B8 B3 B4 C2 41.5(5) . . . . ?
B8 B3 B4 B5 -16.1(5) . . . . ?
B8 B3 B4 B9 -44.1(4) . . . . ?
B8 B3 B9 B4 129.2(4) . . . . ?
B8 B3 B9 B5 97.0(5) . . . . ?
B8 B3 B9 B10 32.4(4) . . . . ?
B8 B7 B10 B5 -104.6(5) . . . . ?
B8 B7 B10 B6 -143.6(4) . . . . ?
B8 B7 B10 B9 -42.2(4) . . . . ?
B8 B9 B10 B5 143.8(4) . . . . ?
B8 B9 B10 B6 104.8(4) . . . . ?
B8 B9 B10 B7 41.9(3) . . . . ?
B9 B3 B4 C1 146.3(4) . . . . ?
B9 B3 B4 C2 85.6(4) . . . . ?
B9 B3 B4 B5 28.0(4) . . . . ?
B9 B3 B8 B2 -136.6(4) . . . . ?
B9 B3 B8 B7 -98.6(4) . . . . ?
B9 B3 B8 B10 -33.7(4) . . . . ?
B9 B4 B5 C2 146.3(4) . . . . ?
B9 B4 B5 B6 105.2(4) . . . . ?
B9 B4 B5 B10 44.2(4) . . . . ?
B9 B5 B6 C2 103.3(4) . . . . ?
B9 B5 B6 B1 61.1(4) . . . . ?
B9 B5 B6 B7 -0.7(5) . . . . ?
B9 B5 B6 B10 -39.3(4) . . . . ?
B9 B5 B10 B6 136.4(4) . . . . ?
B9 B5 B10 B7 97.7(4) . . . . ?
B9 B5 B10 B8 33.6(4) . . . . ?
B9 B8 B10 B5 -33.1(4) . . . . ?
B9 B8 B10 B6 -98.6(4) . . . . ?
B9 B8 B10 B7 -132.1(4) . . . . ?
B10 B5 B6 C2 142.7(4) . . . . ?
B10 B5 B6 B1 100.4(4) . . . . ?
B10 B5 B6 B7 38.7(4) . . . . ?
B10 B5 B9 B3 -97.0(5) . . . . ?
B10 B5 B9 B4 -129.4(4) . . . . ?
B10 B5 B9 B8 -32.1(3) . . . . ?
B10 B6 B7 B1 129.8(4) . . . . ?
B10 B6 B7 B2 97.7(5) . . . . ?
B10 B6 B7 B8 32.6(4) . . . . ?
B10 B7 B8 B2 143.2(4) . . . . ?
B10 B7 B8 B3 104.7(4) . . . . ?
B10 B7 B8 B9 42.4(4) . . . . ?
B10 B8 B9 B3 143.6(4) . . . . ?
B10 B8 B9 B4 98.1(4) . . . . ?
B10 B8 B9 B5 32.5(4) . . . . ?
C33 C34 C35 C36 -179.1(6) . . . . ?
C38 C39 C34 C33 179.1(6) . . . . ?
C38 C39 C34 C35 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C40 C41 C42 C43 179.3(6) . . . . ?
C40 C41 C46 C45 179.7(7) . . . . ?
C41 C42 C43 C44 1.1(10) . . . . ?
C42 C41 C46 C45 1.5(10) . . . . ?
C42 C43 C44 C45 1.2(10) . . . . ?
C43 C44 C45 C46 -2.1(11) . . . . ?
C44 C45 C46 C41 0.8(11) . . . . ?
C46 C41 C42 C43 -2.4(9) . . . . ?
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 -0.002 -0.950 1066.5 237.7 '4.7 toluene'
