#------------------------------------------------------------------------------
#$Date: 2020-05-06 00:06:35 +0300 (Wed, 06 May 2020) $
#$Revision: 251759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134888.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_4134888
loop_
_publ_author_name
'Koshino, Kota'
'Kinjo, Rei'
_publ_section_title
;
 Construction of σ-aromatic AlB2 ring via A Borane Coupling with A
 Dicoordinate Cyclic (Alkyl)(Amino)Aluminyl Anion.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03179
_journal_year                    2020
_chemical_formula_sum            'C41 H74 Al K N O8 Si3'
_chemical_formula_weight         859.36
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                93.101(18)
_cell_angle_beta                 97.062(15)
_cell_angle_gamma                91.57(3)
_cell_formula_units_Z            2
_cell_length_a                   13.286(11)
_cell_length_b                   13.384(11)
_cell_length_c                   14.255(12)
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      19.9139
_cell_measurement_theta_min      2.1797
_cell_volume                     2510(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_av_unetI/netI     0.1675
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43215
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         1.44
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker X8 Apex'
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         10006
_refine_ls_number_restraints     1005
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.0666
_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)+(0.0047P)²+2.9839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                4796
_reflns_number_total             10006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03179_si_006.cif
_cod_data_source_block           rei1425_kota
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2510.(4)
_cod_database_code               4134888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1A 0.12715(14) 0.76177(16) 0.74962(14) 0.0226(5) Uani d U P D 0.838(3) A 1
C C8A 0.1234(7) 0.8511(12) 0.9277(6) 0.0203(16) Uani d U P D 0.838(3) A 1
H H8A 0.105848 0.883342 0.984196 0.024 Uiso calc U P R 0.838(3) A 1
C C9A 0.2206(7) 0.8545(10) 0.9088(5) 0.0279(18) Uani d U P D 0.838(3) A 1
H H9A 0.271699 0.886764 0.953626 0.033 Uiso calc U P R 0.838(3) A 1
N N1A 0.2471(3) 0.8114(5) 0.8244(4) 0.0300(14) Uani d U P D 0.838(3) A 1
H H1AL 0.120(3) 0.649(3) 0.712(3) 0.045(13) Uiso d . P D 0.838(3) A 1
Al Al1B 0.1310(8) 0.8133(7) 0.7530(8) 0.022(2) Uani d U P D 0.162(3) A 2
C C8B 0.128(4) 0.861(7) 0.940(3) 0.017(5) Uani d U P D 0.162(3) A 2
H H8B 0.108105 0.892231 0.996051 0.021 Uiso calc U P R 0.162(3) A 2
C C9B 0.226(3) 0.867(5) 0.922(2) 0.017(5) Uani d U P D 0.162(3) A 2
H H9B 0.276957 0.893497 0.970968 0.02 Uiso calc U P R 0.162(3) A 2
N N1B 0.2545(12) 0.837(3) 0.834(2) 0.024(3) Uani d U P D 0.162(3) A 2
H H2AL 0.122(13) 0.904(3) 0.688(4) 0.03(6) Uiso d . P D 0.162(3) A 2
C C10A 0.0659(4) 0.7601(4) 0.4821(5) 0.0233(13) Uani d U P D 0.838(3) A 1
C C11A 0.0659(4) 0.6567(4) 0.4849(4) 0.0287(14) Uani d . P D 0.838(3) A 1
H H11A 0.078734 0.627522 0.544255 0.034 Uiso calc U P R 0.838(3) A 1
C C12A 0.0472(5) 0.5940(5) 0.4018(4) 0.0337(16) Uani d . P D 0.838(3) A 1
H H12A 0.046594 0.523351 0.405479 0.04 Uiso calc U P R 0.838(3) A 1
C C13A 0.0294(7) 0.6361(9) 0.3131(5) 0.0333(17) Uani d . P D 0.838(3) A 1
H H13A 0.017749 0.594305 0.256559 0.04 Uiso calc U P R 0.838(3) A 1
C C14A 0.0292(8) 0.7394(10) 0.3093(6) 0.0317(19) Uani d . P D 0.838(3) A 1
H H14A 0.016854 0.76859 0.249864 0.038 Uiso calc U P R 0.838(3) A 1
C C15A 0.0472(6) 0.8010(6) 0.3925(6) 0.0261(17) Uani d . P D 0.838(3) A 1
H H15A 0.046707 0.871605 0.388743 0.031 Uiso calc U P R 0.838(3) A 1
Si Si3A 0.09470(10) 0.84864(10) 0.59478(9) 0.0280(4) Uani d U P D 0.838(3) A 1
H H1SI 0.014(3) 0.917(2) 0.585(2) 0.044(13) Uiso d . P D 0.838(3) A 1
H H2SI 0.179(2) 0.909(2) 0.572(2) 0.054(14) Uiso d . P D 0.838(3) A 1
C C10B 0.069(2) 0.6992(19) 0.5049(13) 0.033(4) Uani d U P D 0.162(3) A 2
C C11B 0.066(2) 0.797(2) 0.479(2) 0.029(6) Uani d U P D 0.162(3) A 2
H H11B 0.076843 0.849621 0.526311 0.035 Uiso calc U P R 0.162(3) A 2
C C12B 0.048(4) 0.819(3) 0.383(3) 0.030(7) Uani d U P D 0.162(3) A 2
H H12B 0.046231 0.887162 0.366484 0.036 Uiso calc U P R 0.162(3) A 2
C C13B 0.032(4) 0.741(4) 0.313(3) 0.031(7) Uani d U P D 0.162(3) A 2
H H13B 0.019358 0.755422 0.247733 0.037 Uiso calc U P R 0.162(3) A 2
C C14B 0.034(4) 0.642(4) 0.3376(19) 0.032(7) Uani d U P D 0.162(3) A 2
H H14B 0.023682 0.588452 0.290341 0.038 Uiso calc U P R 0.162(3) A 2
C C15B 0.053(3) 0.622(2) 0.4336(19) 0.032(6) Uani d U P D 0.162(3) A 2
H H15B 0.054212 0.55408 0.450783 0.038 Uiso calc U P R 0.162(3) A 2
Si Si3B 0.1073(7) 0.6663(6) 0.6350(5) 0.049(3) Uani d U P D 0.162(3) A 2
H H3SI 0.191(4) 0.602(4) 0.627(3) 0.11(11) Uiso d . P D 0.162(3) A 2
H H4SI 0.034(5) 0.589(4) 0.647(3) 0.10(10) Uiso d . P D 0.162(3) A 2
C C17A 0.3981(9) 0.7098(10) 0.8785(7) 0.036(3) Uani d U P D 0.529(7) A 5
H H17A 0.394163 0.728029 0.946164 0.043 Uiso calc U P R 0.529(7) A 5
H H17B 0.355726 0.648201 0.860552 0.043 Uiso calc U P R 0.529(7) A 5
C C18A 0.3596(5) 0.7476(8) 0.7056(5) 0.038(2) Uani d U P D 0.529(7) A 5
H H18A 0.317215 0.685033 0.695723 0.046 Uiso calc U P R 0.529(7) A 5
H H18B 0.331208 0.795196 0.659434 0.046 Uiso calc U P R 0.529(7) A 5
C C19A 0.4215(6) 0.8833(7) 0.8262(8) 0.046(2) Uani d U P D 0.529(7) A 5
H H19A 0.421855 0.914712 0.890714 0.056 Uiso calc U P R 0.529(7) A 5
H H19B 0.393385 0.931794 0.780767 0.056 Uiso calc U P R 0.529(7) A 5
C C20A 0.5108(9) 0.6895(9) 0.8641(7) 0.047(3) Uani d U P D 0.529(7) A 5
H H20A 0.539378 0.640132 0.909532 0.056 Uiso calc U P R 0.529(7) A 5
C C21A 0.5116(8) 0.6473(7) 0.7617(7) 0.042(3) Uani d U P D 0.529(7) A 5
H H21A 0.468355 0.585372 0.750939 0.051 Uiso calc U P R 0.529(7) A 5
H H21B 0.581684 0.629711 0.752044 0.051 Uiso calc U P R 0.529(7) A 5
C C22A 0.4722(6) 0.7243(9) 0.6882(6) 0.044(2) Uani d U P D 0.529(7) A 5
H H22A 0.474532 0.696488 0.621945 0.052 Uiso calc U P R 0.529(7) A 5
C C23A 0.5327(8) 0.8227(8) 0.7067(9) 0.057(3) Uani d U P D 0.529(7) A 5
H H23A 0.50157 0.872479 0.664088 0.068 Uiso calc U P R 0.529(7) A 5
H H23B 0.602688 0.812787 0.69181 0.068 Uiso calc U P R 0.529(7) A 5
C C24A 0.5366(8) 0.8635(8) 0.8088(10) 0.057(3) Uani d U P D 0.529(7) A 5
H H24A 0.579134 0.92682 0.81993 0.069 Uiso calc U P R 0.529(7) A 5
C C25A 0.5735(9) 0.7878(9) 0.8793(9) 0.060(3) Uani d U P D 0.529(7) A 5
H H25A 0.570013 0.816447 0.944232 0.072 Uiso calc U P R 0.529(7) A 5
H H25B 0.645356 0.774007 0.873409 0.072 Uiso calc U P R 0.529(7) A 5
C C17B 0.3851(10) 0.7008(11) 0.8508(10) 0.041(3) Uani d U P D 0.471(7) A 6
H H17C 0.338304 0.648136 0.817105 0.05 Uiso calc U P R 0.471(7) A 6
H H17D 0.377702 0.7004 0.919032 0.05 Uiso calc U P R 0.471(7) A 6
C C18B 0.3749(6) 0.8166(9) 0.7216(6) 0.040(2) Uani d U P D 0.471(7) A 6
H H18C 0.365447 0.88838 0.711022 0.048 Uiso calc U P R 0.471(7) A 6
H H18D 0.325179 0.777161 0.67565 0.048 Uiso calc U P R 0.471(7) A 6
C C19B 0.4348(6) 0.8807(7) 0.8879(8) 0.037(2) Uani d U P D 0.471(7) A 6
H H19C 0.418596 0.950158 0.872428 0.044 Uiso calc U P R 0.471(7) A 6
H H19D 0.426835 0.872819 0.955288 0.044 Uiso calc U P R 0.471(7) A 6
C C20B 0.4967(9) 0.6748(10) 0.8367(9) 0.046(3) Uani d U P D 0.471(7) A 6
H H20B 0.510695 0.605324 0.856106 0.055 Uiso calc U P R 0.471(7) A 6
C C21B 0.5070(10) 0.6818(9) 0.7320(8) 0.049(3) Uani d U P D 0.471(7) A 6
H H21C 0.576431 0.664557 0.720037 0.058 Uiso calc U P R 0.471(7) A 6
H H21D 0.458328 0.633833 0.693689 0.058 Uiso calc U P R 0.471(7) A 6
C C22B 0.4854(7) 0.7884(11) 0.7039(8) 0.045(3) Uani d U P D 0.471(7) A 6
H H22B 0.493755 0.794534 0.635678 0.054 Uiso calc U P R 0.471(7) A 6
C C23B 0.5568(8) 0.8638(9) 0.7653(8) 0.040(3) Uani d U P D 0.471(7) A 6
H H23C 0.627782 0.850406 0.755551 0.048 Uiso calc U P R 0.471(7) A 6
H H23D 0.541963 0.932253 0.745787 0.048 Uiso calc U P R 0.471(7) A 6
C C24B 0.5452(7) 0.8578(8) 0.8692(8) 0.036(2) Uani d U P D 0.471(7) A 6
H H24B 0.594057 0.906621 0.907761 0.044 Uiso calc U P R 0.471(7) A 6
C C25B 0.5680(9) 0.7500(9) 0.8985(8) 0.044(3) Uani d U P D 0.471(7) A 6
H H25C 0.639277 0.735265 0.891143 0.053 Uiso calc U P R 0.471(7) A 6
H H25D 0.558616 0.744309 0.965874 0.053 Uiso calc U P R 0.471(7) A 6
C C26A 0.6634(7) 0.6056(8) 0.1269(6) 0.045(2) Uani d U P . 0.609(4) B 3
H H26A 0.720(5) 0.550(5) 0.095(4) 0.054 Uiso d U P . 0.609(4) B 3
H H26B 0.579(5) 0.604(4) 0.085(4) 0.054 Uiso d U P . 0.609(4) B 3
C C27A 0.7212(9) 0.7049(7) 0.1240(8) 0.047(2) Uani d U P . 0.609(4) B 3
H H27A 0.787871 0.704057 0.16352 0.057 Uiso calc U P R 0.609(4) B 3
H H27B 0.732749 0.717106 0.058277 0.057 Uiso calc U P R 0.609(4) B 3
C C28A 0.7163(8) 0.8775(7) 0.1912(9) 0.066(3) Uani d U P . 0.609(4) B 3
H H28A 0.765164 0.888757 0.145315 0.079 Uiso calc U P R 0.609(4) B 3
H H28B 0.668366 0.932895 0.186635 0.079 Uiso calc U P R 0.609(4) B 3
C C29A 0.7663(13) 0.8841(12) 0.2755(8) 0.068(3) Uani d U P . 0.609(4) B 3
H H29A 0.794708 0.95332 0.28874 0.082 Uiso calc U P R 0.609(4) B 3
H H29B 0.824001 0.838792 0.276666 0.082 Uiso calc U P R 0.609(4) B 3
C C30A 0.7546(7) 0.8319(8) 0.4445(6) 0.057(2) Uani d U P . 0.609(4) B 3
H H30A 0.706411 0.838778 0.492014 0.069 Uiso calc U P R 0.609(4) B 3
H H30B 0.81393 0.877599 0.465189 0.069 Uiso calc U P R 0.609(4) B 3
C C31A 0.7873(9) 0.7290(9) 0.4378(9) 0.042(2) Uani d U P . 0.609(4) B 3
H H31A 0.828367 0.713282 0.497636 0.051 Uiso calc U P R 0.609(4) B 3
H H31B 0.829583 0.720028 0.385686 0.051 Uiso calc U P R 0.609(4) B 3
C C32A 0.7152(7) 0.5610(6) 0.3823(6) 0.043(2) Uani d U P . 0.609(4) B 3
H H32A 0.657519 0.515143 0.390034 0.052 Uiso calc U P R 0.609(4) B 3
H H32B 0.776152 0.537038 0.420536 0.052 Uiso calc U P R 0.609(4) B 3
C C33A 0.7324(12) 0.5552(11) 0.2804(10) 0.034(2) Uani d U P . 0.609(4) B 3
H H33A 0.792211 0.597977 0.272071 0.041 Uiso calc U P R 0.609(4) B 3
H H33B 0.746187 0.485371 0.260639 0.041 Uiso calc U P R 0.609(4) B 3
C C34A 0.3731(9) 0.6135(11) 0.4354(8) 0.065(3) Uani d U P . 0.609(4) B 3
H H34A 0.434561 0.606876 0.481152 0.078 Uiso calc U P R 0.609(4) B 3
H H34B 0.321265 0.563875 0.449619 0.078 Uiso calc U P R 0.609(4) B 3
C C35A 0.3304(16) 0.7254(11) 0.4501(15) 0.050(4) Uani d U P . 0.609(4) B 3
H H35A 0.271586 0.736451 0.402447 0.06 Uiso calc U P R 0.609(4) B 3
H H35B 0.310337 0.737017 0.51426 0.06 Uiso calc U P R 0.609(4) B 3
C C36A 0.3777(8) 0.8879(8) 0.4257(8) 0.064(3) Uani d U P . 0.609(4) B 3
H H36A 0.437384 0.934942 0.435603 0.077 Uiso calc U P R 0.609(4) B 3
H H36B 0.333016 0.905652 0.474319 0.077 Uiso calc U P R 0.609(4) B 3
C C37A 0.3216(9) 0.8992(9) 0.3296(8) 0.060(3) Uani d U P . 0.609(4) B 3
H H37A 0.261364 0.852902 0.319101 0.071 Uiso calc U P R 0.609(4) B 3
H H37B 0.298138 0.968541 0.324386 0.071 Uiso calc U P R 0.609(4) B 3
C C38A 0.3382(13) 0.8555(13) 0.1658(10) 0.049(4) Uani d U P . 0.609(4) B 3
H H38A 0.388341 0.863671 0.120615 0.058 Uiso calc U P R 0.609(4) B 3
H H38B 0.284655 0.904422 0.151837 0.058 Uiso calc U P R 0.609(4) B 3
C C39A 0.2910(9) 0.7507(7) 0.1510(8) 0.045(3) Uani d U P . 0.609(4) B 3
H H39A 0.242872 0.739651 0.197519 0.054 Uiso calc U P R 0.609(4) B 3
H H39B 0.254086 0.740072 0.08645 0.054 Uiso calc U P R 0.609(4) B 3
C C40A 0.3401(9) 0.5807(7) 0.1767(8) 0.052(3) Uani d U P . 0.609(4) B 3
H H40A 0.278365 0.56473 0.131425 0.062 Uiso calc U P R 0.609(4) B 3
H H40B 0.393421 0.53579 0.158655 0.062 Uiso calc U P R 0.609(4) B 3
C C41A 0.318(2) 0.557(2) 0.2695(19) 0.057(5) Uani d U P . 0.609(4) B 3
H H41A 0.254184 0.588204 0.282283 0.068 Uiso calc U P R 0.609(4) B 3
H H41B 0.308132 0.483438 0.271228 0.068 Uiso calc U P R 0.609(4) B 3
O O1A 0.6481(4) 0.5865(4) 0.2247(3) 0.0340(14) Uani d U P . 0.609(4) B 3
O O2A 0.6588(4) 0.7840(5) 0.1611(4) 0.0465(15) Uani d U P . 0.609(4) B 3
O O3A 0.7055(4) 0.8590(5) 0.3524(5) 0.0626(18) Uani d U P . 0.609(4) B 3
O O4A 0.6944(4) 0.6599(5) 0.4194(4) 0.0458(17) Uani d U P . 0.609(4) B 3
O O5A 0.3976(4) 0.5909(5) 0.3412(5) 0.0487(17) Uani d U P . 0.609(4) B 3
O O6A 0.4117(4) 0.7857(5) 0.4377(4) 0.0531(18) Uani d U P . 0.609(4) B 3
O O7A 0.3877(4) 0.8772(3) 0.2605(4) 0.0402(15) Uani d U P . 0.609(4) B 3
O O8A 0.3735(4) 0.6839(4) 0.1641(3) 0.0386(14) Uani d U P . 0.609(4) B 3
C C26B 0.7317(13) 0.6218(14) 0.4269(13) 0.061(4) Uani d U P . 0.391(4) B 4
H H26C 0.687438 0.604887 0.475148 0.073 Uiso calc U P R 0.391(4) B 4
H H26D 0.787362 0.573943 0.432358 0.073 Uiso calc U P R 0.391(4) B 4
C C27B 0.771(2) 0.7040(18) 0.4533(19) 0.075(4) Uani d U P . 0.391(4) B 4
H H27C 0.832918 0.71403 0.421922 0.09 Uiso calc U P R 0.391(4) B 4
H H27D 0.792265 0.705701 0.522424 0.09 Uiso calc U P R 0.391(4) B 4
C C28B 0.7405(14) 0.8908(12) 0.4037(12) 0.068(4) Uani d U P . 0.391(4) B 4
H H28C 0.687469 0.941407 0.403528 0.081 Uiso calc U P R 0.391(4) B 4
H H28D 0.797889 0.914041 0.451569 0.081 Uiso calc U P R 0.391(4) B 4
C C29B 0.775(2) 0.8823(19) 0.3104(12) 0.063(4) Uani d U P . 0.391(4) B 4
H H29C 0.814375 0.821176 0.301881 0.075 Uiso calc U P R 0.391(4) B 4
H H29D 0.816655 0.941849 0.298313 0.075 Uiso calc U P R 0.391(4) B 4
C C30B 0.6890(12) 0.8464(13) 0.1455(9) 0.049(3) Uani d U P . 0.391(4) B 4
H H30C 0.626891 0.856862 0.101718 0.058 Uiso calc U P R 0.391(4) B 4
H H30D 0.744669 0.889058 0.127244 0.058 Uiso calc U P R 0.391(4) B 4
C C31B 0.7145(19) 0.7457(13) 0.1387(15) 0.062(4) Uani d U P . 0.391(4) B 4
H H31C 0.731709 0.729788 0.074015 0.074 Uiso calc U P R 0.391(4) B 4
H H31D 0.776317 0.736798 0.183458 0.074 Uiso calc U P R 0.391(4) B 4
C C32B 0.6698(15) 0.5794(14) 0.1740(14) 0.070(4) Uani d U P . 0.391(4) B 4
H H32C 0.70069 0.549674 0.119739 0.084 Uiso calc U P R 0.391(4) B 4
H H32D 0.606419 0.540396 0.178893 0.084 Uiso calc U P R 0.391(4) B 4
C C33B 0.742(2) 0.571(2) 0.2636(19) 0.058(4) Uani d U P . 0.391(4) B 4
H H33C 0.76646 0.501641 0.269021 0.069 Uiso calc U P R 0.391(4) B 4
H H33D 0.800886 0.618103 0.266908 0.069 Uiso calc U P R 0.391(4) B 4
C C34B 0.3778(11) 0.5544(10) 0.3861(12) 0.042(4) Uani d U P . 0.391(4) B 4
H H34C 0.335833 0.524909 0.43101 0.051 Uiso calc U P R 0.391(4) B 4
H H34D 0.438588 0.513772 0.38269 0.051 Uiso calc U P R 0.391(4) B 4
C C35B 0.318(4) 0.558(4) 0.289(3) 0.077(13) Uani d U P . 0.391(4) B 4
H H35C 0.2674 0.611706 0.289337 0.092 Uiso calc U P R 0.391(4) B 4
H H35D 0.281416 0.493596 0.269904 0.092 Uiso calc U P R 0.391(4) B 4
C C36B 0.3503(12) 0.6046(13) 0.1305(9) 0.045(4) Uani d U P . 0.391(4) B 4
H H36C 0.302141 0.54947 0.104033 0.054 Uiso calc U P R 0.391(4) B 4
H H36D 0.403624 0.61008 0.088056 0.054 Uiso calc U P R 0.391(4) B 4
C C37B 0.2946(16) 0.7014(11) 0.1333(13) 0.050(5) Uani d U P . 0.391(4) B 4
H H37C 0.259896 0.71358 0.069608 0.06 Uiso calc U P R 0.391(4) B 4
H H37D 0.243084 0.698321 0.177733 0.06 Uiso calc U P R 0.391(4) B 4
C C38B 0.3251(19) 0.8736(18) 0.1922(16) 0.043(6) Uani d U P . 0.391(4) B 4
H H38C 0.265756 0.886379 0.145723 0.051 Uiso calc U P R 0.391(4) B 4
H H38D 0.376055 0.928581 0.190171 0.051 Uiso calc U P R 0.391(4) B 4
C C39B 0.2926(13) 0.8756(13) 0.2883(11) 0.053(5) Uani d U P . 0.391(4) B 4
H H39C 0.265375 0.941669 0.304089 0.064 Uiso calc U P R 0.391(4) B 4
H H39D 0.238628 0.823614 0.290708 0.064 Uiso calc U P R 0.391(4) B 4
C C40B 0.3554(12) 0.8234(13) 0.4455(9) 0.046(4) Uani d U P . 0.391(4) B 4
H H40C 0.297188 0.860858 0.464297 0.055 Uiso calc U P R 0.391(4) B 4
H H40D 0.414128 0.838726 0.494505 0.055 Uiso calc U P R 0.391(4) B 4
C C41B 0.325(3) 0.6953(18) 0.441(2) 0.048(7) Uani d U P . 0.391(4) B 4
H H41C 0.311745 0.673174 0.503149 0.058 Uiso calc U P R 0.391(4) B 4
H H41D 0.265758 0.677437 0.393283 0.058 Uiso calc U P R 0.391(4) B 4
O O1B 0.6744(6) 0.5975(7) 0.3389(6) 0.049(2) Uani d U P . 0.391(4) B 4
O O2B 0.6979(8) 0.7918(7) 0.4304(7) 0.074(3) Uani d U P . 0.391(4) B 4
O O3B 0.6710(7) 0.8760(6) 0.2479(7) 0.061(3) Uani d U P . 0.391(4) B 4
O O4B 0.6450(7) 0.6816(9) 0.1558(6) 0.066(3) Uani d U P . 0.391(4) B 4
O O5B 0.4068(7) 0.6570(8) 0.4155(8) 0.050(3) Uani d U P . 0.391(4) B 4
O O6B 0.3960(6) 0.5812(6) 0.2227(6) 0.040(2) Uani d U P . 0.391(4) B 4
O O7B 0.3683(6) 0.7794(7) 0.1640(5) 0.039(2) Uani d U P . 0.391(4) B 4
O O8B 0.3799(7) 0.8567(7) 0.3552(7) 0.052(3) Uani d U P . 0.391(4) B 4
Si Si1 0.01303(8) 0.67671(8) 0.91362(7) 0.0245(3) Uani d U . . 1.0 . .
C C1 -0.1016(3) 0.6047(3) 0.8485(3) 0.0391(11) Uani d U . . 1.0 . .
H H1A -0.163151 0.640752 0.857787 0.059 Uiso calc U . R 1.0 . .
H H1B -0.106128 0.538027 0.873152 0.059 Uiso calc U . R 1.0 . .
H H1C -0.094845 0.598114 0.780745 0.059 Uiso calc U . R 1.0 . .
C C2 0.1229(3) 0.5887(3) 0.9183(3) 0.0368(11) Uani d U . . 1.0 . .
H H2A 0.120531 0.550478 0.857428 0.055 Uiso calc U . R 1.0 . .
H H2B 0.117903 0.542547 0.968718 0.055 Uiso calc U . R 1.0 . .
H H2C 0.187147 0.627702 0.931198 0.055 Uiso calc U . R 1.0 . .
C C3 -0.0116(3) 0.6987(3) 1.0417(2) 0.0316(10) Uani d U . . 1.0 . .
H H3A 0.050714 0.724754 1.080126 0.047 Uiso calc U . R 1.0 . .
H H3B -0.03324 0.635389 1.065711 0.047 Uiso calc U . R 1.0 . .
H H3C -0.0651 0.747305 1.045089 0.047 Uiso calc U . R 1.0 . .
Si Si2 -0.06879(7) 0.87546(8) 0.82559(7) 0.0258(3) Uani d U . . 1.0 . .
C C4 -0.0248(3) 1.0069(3) 0.8051(3) 0.0367(11) Uani d U . . 1.0 . .
H H4A 0.011633 1.037703 0.863975 0.055 Uiso calc U . R 1.0 . .
H H4B -0.083724 1.046509 0.784902 0.055 Uiso calc U . R 1.0 . .
H H4C 0.020509 1.00476 0.755783 0.055 Uiso calc U . R 1.0 . .
C C5 -0.1501(3) 0.8220(3) 0.7139(3) 0.0432(12) Uani d U . . 1.0 . .
H H5A -0.106245 0.80281 0.665925 0.065 Uiso calc U . R 1.0 . .
H H5B -0.196784 0.872613 0.689603 0.065 Uiso calc U . R 1.0 . .
H H5C -0.189078 0.762907 0.72877 0.065 Uiso calc U . R 1.0 . .
C C6 -0.1572(3) 0.8894(3) 0.9204(3) 0.0314(10) Uani d U . . 1.0 . .
H H6A -0.183786 0.823254 0.933394 0.047 Uiso calc U . R 1.0 . .
H H6B -0.213714 0.931251 0.898131 0.047 Uiso calc U . R 1.0 . .
H H6C -0.119793 0.921017 0.97842 0.047 Uiso calc U . R 1.0 . .
C C7 0.0425(2) 0.7957(3) 0.8586(2) 0.0195(8) Uani d U . . 1.0 . .
C C16 0.3561(3) 0.7971(3) 0.8167(3) 0.0369(10) Uani d U . D 1.0 . .
K K1 0.53470(6) 0.73807(7) 0.29865(6) 0.0342(2) Uani d . . . 1.0 . .
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1A Al1A C7 . . 91.1(2) ?
N1A Al1A Si3A . . 112.1(2) ?
C7 Al1A Si3A . . 120.14(14) ?
N1A Al1A H1AL . . 119.0(15) ?
C7 Al1A H1AL . . 114.8(16) ?
Si3A Al1A H1AL . . 100.9(16) ?
C9A C8A C7 . . 119.8(5) ?
C9A C8A H8A . . 120.1 ?
C7 C8A H8A . . 120.1 ?
C8A C9A N1A . . 120.9(5) ?
C8A C9A H9A . . 119.5 ?
N1A C9A H9A . . 119.5 ?
C9A N1A C16 . . 118.2(5) ?
C9A N1A Al1A . . 108.2(4) ?
C16 N1A Al1A . . 132.6(4) ?
N1B Al1B C7 . . 95.8(10) ?
N1B Al1B Si3B . . 121.0(9) ?
C7 Al1B Si3B . . 110.7(5) ?
N1B Al1B H2AL . . 106.(6) ?
C7 Al1B H2AL . . 123.(6) ?
Si3B Al1B H2AL . . 102.(2) ?
C9B C8B C7 . . 118.(2) ?
C9B C8B H8B . . 121.1 ?
C7 C8B H8B . . 121.1 ?
C8B C9B N1B . . 122.(2) ?
C8B C9B H9B . . 119.1 ?
N1B C9B H9B . . 119.1 ?
C9B N1B C16 . . 126.(3) ?
C9B N1B Al1B . . 105.3(16) ?
C16 N1B Al1B . . 125.8(15) ?
C11A C10A C15A . . 117.7(5) ?
C11A C10A Si3A . . 122.6(5) ?
C15A C10A Si3A . . 119.6(5) ?
C10A C11A C12A . . 121.5(5) ?
C10A C11A H11A . . 119.2 ?
C12A C11A H11A . . 119.2 ?
C11A C12A C13A . . 119.9(6) ?
C11A C12A H12A . . 120.0 ?
C13A C12A H12A . . 120.0 ?
C14A C13A C12A . . 119.1(7) ?
C14A C13A H13A . . 120.4 ?
C12A C13A H13A . . 120.4 ?
C13A C14A C15A . . 120.4(7) ?
C13A C14A H14A . . 119.8 ?
C15A C14A H14A . . 119.8 ?
C14A C15A C10A . . 121.3(6) ?
C14A C15A H15A . . 119.4 ?
C10A C15A H15A . . 119.4 ?
C10A Si3A Al1A . . 115.2(2) ?
C10A Si3A H1SI . . 103.0(12) ?
Al1A Si3A H1SI . . 118.1(12) ?
C10A Si3A H2SI . . 101.8(12) ?
Al1A Si3A H2SI . . 114.8(12) ?
H1SI Si3A H2SI . . 102.(2) ?
C11B C10B C15B . . 118.(2) ?
C11B C10B Si3B . . 121.9(19) ?
C15B C10B Si3B . . 119.3(18) ?
C10B C11B C12B . . 121.(2) ?
C10B C11B H11B . . 119.3 ?
C12B C11B H11B . . 119.3 ?
C11B C12B C13B . . 119.(2) ?
C11B C12B H12B . . 120.3 ?
C13B C12B H12B . . 120.3 ?
C14B C13B C12B . . 120.(3) ?
C14B C13B H13B . . 120.0 ?
C12B C13B H13B . . 120.0 ?
C13B C14B C15B . . 119.(3) ?
C13B C14B H14B . . 120.4 ?
C15B C14B H14B . . 120.4 ?
C10B C15B C14B . . 122.(2) ?
C10B C15B H15B . . 119.2 ?
C14B C15B H15B . . 119.2 ?
C10B Si3B Al1B . . 115.0(9) ?
C10B Si3B H3SI . . 102.4(18) ?
Al1B Si3B H3SI . . 118.6(19) ?
C10B Si3B H4SI . . 102.3(18) ?
Al1B Si3B H4SI . . 118.6(19) ?
H3SI Si3B H4SI . . 97.(5) ?
C20A C17A C16 . . 110.9(8) ?
C20A C17A H17A . . 109.5 ?
C16 C17A H17A . . 109.5 ?
C20A C17A H17B . . 109.5 ?
C16 C17A H17B . . 109.5 ?
H17A C17A H17B . . 108.1 ?
C22A C18A C16 . . 110.9(6) ?
C22A C18A H18A . . 109.5 ?
C16 C18A H18A . . 109.5 ?
C22A C18A H18B . . 109.5 ?
C16 C18A H18B . . 109.5 ?
H18A C18A H18B . . 108.0 ?
C16 C19A C24A . . 115.2(7) ?
C16 C19A H19A . . 108.5 ?
C24A C19A H19A . . 108.5 ?
C16 C19A H19B . . 108.5 ?
C24A C19A H19B . . 108.5 ?
H19A C19A H19B . . 107.5 ?
C25A C20A C21A . . 109.3(9) ?
C25A C20A C17A . . 109.4(9) ?
C21A C20A C17A . . 107.8(8) ?
C25A C20A H20A . . 110.1 ?
C21A C20A H20A . . 110.1 ?
C17A C20A H20A . . 110.1 ?
C20A C21A C22A . . 111.8(8) ?
C20A C21A H21A . . 109.3 ?
C22A C21A H21A . . 109.3 ?
C20A C21A H21B . . 109.3 ?
C22A C21A H21B . . 109.3 ?
H21A C21A H21B . . 107.9 ?
C23A C22A C21A . . 110.7(8) ?
C23A C22A C18A . . 106.3(9) ?
C21A C22A C18A . . 106.9(7) ?
C23A C22A H22A . . 110.9 ?
C21A C22A H22A . . 110.9 ?
C18A C22A H22A . . 110.9 ?
C22A C23A C24A . . 112.3(8) ?
C22A C23A H23A . . 109.2 ?
C24A C23A H23A . . 109.2 ?
C22A C23A H23B . . 109.2 ?
C24A C23A H23B . . 109.2 ?
H23A C23A H23B . . 107.9 ?
C25A C24A C23A . . 112.6(9) ?
C25A C24A C19A . . 105.3(10) ?
C23A C24A C19A . . 106.4(9) ?
C25A C24A H24A . . 110.8 ?
C23A C24A H24A . . 110.8 ?
C19A C24A H24A . . 110.8 ?
C24A C25A C20A . . 112.3(9) ?
C24A C25A H25A . . 109.1 ?
C20A C25A H25A . . 109.1 ?
C24A C25A H25B . . 109.1 ?
C20A C25A H25B . . 109.1 ?
H25A C25A H25B . . 107.9 ?
C16 C17B C20B . . 113.3(10) ?
C16 C17B H17C . . 108.9 ?
C20B C17B H17C . . 108.9 ?
C16 C17B H17D . . 108.9 ?
C20B C17B H17D . . 108.9 ?
H17C C17B H17D . . 107.7 ?
C16 C18B C22B . . 111.4(7) ?
C16 C18B H18C . . 109.3 ?
C22B C18B H18C . . 109.3 ?
C16 C18B H18D . . 109.3 ?
C22B C18B H18D . . 109.3 ?
H18C C18B H18D . . 108.0 ?
C24B C19B C16 . . 106.7(6) ?
C24B C19B H19C . . 110.4 ?
C16 C19B H19C . . 110.4 ?
C24B C19B H19D . . 110.4 ?
C16 C19B H19D . . 110.4 ?
H19C C19B H19D . . 108.6 ?
C25B C20B C21B . . 111.7(10) ?
C25B C20B C17B . . 107.9(10) ?
C21B C20B C17B . . 107.5(9) ?
C25B C20B H20B . . 109.9 ?
C21B C20B H20B . . 109.9 ?
C17B C20B H20B . . 109.9 ?
C22B C21B C20B . . 109.0(9) ?
C22B C21B H21C . . 109.9 ?
C20B C21B H21C . . 109.9 ?
C22B C21B H21D . . 109.9 ?
C20B C21B H21D . . 109.9 ?
H21C C21B H21D . . 108.3 ?
C21B C22B C23B . . 110.6(9) ?
C21B C22B C18B . . 110.5(10) ?
C23B C22B C18B . . 106.1(9) ?
C21B C22B H22B . . 109.9 ?
C23B C22B H22B . . 109.9 ?
C18B C22B H22B . . 109.9 ?
C24B C23B C22B . . 111.4(9) ?
C24B C23B H23C . . 109.3 ?
C22B C23B H23C . . 109.3 ?
C24B C23B H23D . . 109.3 ?
C22B C23B H23D . . 109.3 ?
H23C C23B H23D . . 108.0 ?
C23B C24B C19B . . 110.9(9) ?
C23B C24B C25B . . 108.7(9) ?
C19B C24B C25B . . 108.2(8) ?
C23B C24B H24B . . 109.7 ?
C19B C24B H24B . . 109.7 ?
C25B C24B H24B . . 109.7 ?
C20B C25B C24B . . 109.8(9) ?
C20B C25B H25C . . 109.7 ?
C24B C25B H25C . . 109.7 ?
C20B C25B H25D . . 109.7 ?
C24B C25B H25D . . 109.7 ?
H25C C25B H25D . . 108.2 ?
O1A C26A C27A . . 110.2(7) ?
O1A C26A H26A . . 113.(3) ?
C27A C26A H26A . . 100.(3) ?
O1A C26A H26B . . 104.(3) ?
C27A C26A H26B . . 113.(3) ?
H26A C26A H26B . . 115.(4) ?
O2A C27A C26A . . 107.3(8) ?
O2A C27A H27A . . 110.3 ?
C26A C27A H27A . . 110.3 ?
O2A C27A H27B . . 110.3 ?
C26A C27A H27B . . 110.3 ?
H27A C27A H27B . . 108.5 ?
C29A C28A O2A . . 117.5(10) ?
C29A C28A H28A . . 107.9 ?
O2A C28A H28A . . 107.9 ?
C29A C28A H28B . . 107.9 ?
O2A C28A H28B . . 107.9 ?
H28A C28A H28B . . 107.2 ?
C28A C29A O3A . . 114.7(13) ?
C28A C29A H29A . . 108.6 ?
O3A C29A H29A . . 108.6 ?
C28A C29A H29B . . 108.6 ?
O3A C29A H29B . . 108.6 ?
H29A C29A H29B . . 107.6 ?
O3A C30A C31A . . 109.8(8) ?
O3A C30A K1 . . 47.3(4) ?
C31A C30A K1 . . 84.7(6) ?
O3A C30A H30A . . 109.7 ?
C31A C30A H30A . . 109.7 ?
K1 C30A H30A . . 82.3 ?
O3A C30A H30B . . 109.7 ?
C31A C30A H30B . . 109.7 ?
K1 C30A H30B . . 156.9 ?
H30A C30A H30B . . 108.2 ?
C30A C31A O4A . . 108.6(9) ?
C30A C31A H31A . . 110.0 ?
O4A C31A H31A . . 110.0 ?
C30A C31A H31B . . 110.0 ?
O4A C31A H31B . . 110.0 ?
H31A C31A H31B . . 108.3 ?
O4A C32A C33A . . 114.7(8) ?
O4A C32A H32A . . 108.6 ?
C33A C32A H32A . . 108.6 ?
O4A C32A H32B . . 108.6 ?
C33A C32A H32B . . 108.6 ?
H32A C32A H32B . . 107.6 ?
O1A C33A C32A . . 110.2(11) ?
O1A C33A H33A . . 109.6 ?
C32A C33A H33A . . 109.6 ?
O1A C33A H33B . . 109.6 ?
C32A C33A H33B . . 109.6 ?
H33A C33A H33B . . 108.1 ?
O5A C34A C35A . . 113.3(11) ?
O5A C34A K1 . . 48.7(6) ?
C35A C34A K1 . . 82.4(9) ?
O5A C34A H34A . . 108.9 ?
C35A C34A H34A . . 108.9 ?
K1 C34A H34A . . 85.7 ?
O5A C34A H34B . . 108.9 ?
C35A C34A H34B . . 108.9 ?
K1 C34A H34B . . 157.5 ?
H34A C34A H34B . . 107.7 ?
O6A C35A C34A . . 102.8(13) ?
O6A C35A H35A . . 111.2 ?
C34A C35A H35A . . 111.2 ?
O6A C35A H35B . . 111.2 ?
C34A C35A H35B . . 111.2 ?
H35A C35A H35B . . 109.1 ?
O6A C36A C37A . . 112.0(8) ?
O6A C36A K1 . . 48.5(4) ?
C37A C36A K1 . . 83.2(7) ?
O6A C36A H36A . . 109.2 ?
C37A C36A H36A . . 109.2 ?
K1 C36A H36A . . 84.1 ?
O6A C36A H36B . . 109.2 ?
C37A C36A H36B . . 109.2 ?
K1 C36A H36B . . 157.7 ?
H36A C36A H36B . . 107.9 ?
O7A C37A C36A . . 108.7(10) ?
O7A C37A H37A . . 109.9 ?
C36A C37A H37A . . 109.9 ?
O7A C37A H37B . . 109.9 ?
C36A C37A H37B . . 109.9 ?
H37A C37A H37B . . 108.3 ?
O7A C38A C39A . . 112.9(12) ?
O7A C38A K1 . . 48.6(6) ?
C39A C38A K1 . . 83.7(8) ?
O7A C38A H38A . . 109.0 ?
C39A C38A H38A . . 109.0 ?
K1 C38A H38A . . 84.2 ?
O7A C38A H38B . . 109.0 ?
C39A C38A H38B . . 109.0 ?
K1 C38A H38B . . 157.6 ?
H38A C38A H38B . . 107.8 ?
O8A C39A C38A . . 106.1(11) ?
O8A C39A H39A . . 110.5 ?
C38A C39A H39A . . 110.5 ?
O8A C39A H39B . . 110.5 ?
C38A C39A H39B . . 110.5 ?
H39A C39A H39B . . 108.7 ?
C41A C40A O8A . . 117.5(13) ?
C41A C40A K1 . . 85.1(11) ?
O8A C40A K1 . . 47.6(4) ?
C41A C40A H40A . . 107.9 ?
O8A C40A H40A . . 107.9 ?
K1 C40A H40A . . 155.2 ?
C41A C40A H40B . . 107.9 ?
O8A C40A H40B . . 107.9 ?
K1 C40A H40B . . 87.8 ?
H40A C40A H40B . . 107.2 ?
O5A C41A C40A . . 111.8(19) ?
O5A C41A H41A . . 109.3 ?
C40A C41A H41A . . 109.3 ?
O5A C41A H41B . . 109.3 ?
C40A C41A H41B . . 109.3 ?
H41A C41A H41B . . 107.9 ?
C33A O1A C26A . . 115.2(8) ?
C33A O1A K1 . . 118.5(7) ?
C26A O1A K1 . . 110.1(5) ?
C28A O2A C27A . . 113.4(8) ?
C28A O2A K1 . . 109.1(6) ?
C27A O2A K1 . . 118.9(5) ?
C30A O3A C29A . . 121.1(8) ?
C30A O3A K1 . . 109.8(6) ?
C29A O3A K1 . . 115.9(6) ?
C32A O4A C31A . . 113.5(7) ?
C32A O4A K1 . . 108.9(5) ?
C31A O4A K1 . . 113.2(5) ?
C34A O5A C41A . . 118.6(14) ?
C34A O5A K1 . . 108.4(8) ?
C41A O5A K1 . . 118.2(12) ?
C35A O6A C36A . . 108.9(10) ?
C35A O6A K1 . . 121.1(9) ?
C36A O6A K1 . . 108.3(6) ?
C37A O7A C38A . . 115.1(9) ?
C37A O7A K1 . . 118.6(6) ?
C38A O7A K1 . . 108.4(7) ?
C39A O8A C40A . . 113.0(8) ?
C39A O8A K1 . . 118.2(5) ?
C40A O8A K1 . . 109.2(5) ?
C27B C26B O1B . . 125.7(19) ?
C27B C26B K1 . . 89.7(16) ?
O1B C26B K1 . . 47.3(7) ?
C27B C26B H26C . . 105.9 ?
O1B C26B H26C . . 105.9 ?
K1 C26B H26C . . 90.9 ?
C27B C26B H26D . . 105.9 ?
O1B C26B H26D . . 105.9 ?
K1 C26B H26D . . 152.2 ?
H26C C26B H26D . . 106.2 ?
C26B C27B O2B . . 112.(2) ?
C26B C27B H27C . . 109.1 ?
O2B C27B H27C . . 109.1 ?
C26B C27B H27D . . 109.1 ?
O2B C27B H27D . . 109.1 ?
H27C C27B H27D . . 107.8 ?
C29B C28B O2B . . 111.5(15) ?
C29B C28B K1 . . 84.9(13) ?
O2B C28B K1 . . 48.4(8) ?
C29B C28B H28C . . 109.3 ?
O2B C28B H28C . . 109.3 ?
K1 C28B H28C . . 82.0 ?
C29B C28B H28D . . 109.3 ?
O2B C28B H28D . . 109.3 ?
K1 C28B H28D . . 157.7 ?
H28C C28B H28D . . 108.0 ?
C28B C29B O3B . . 99.2(19) ?
C28B C29B K1 . . 71.8(13) ?
O3B C29B K1 . . 42.6(8) ?
C28B C29B H29C . . 111.9 ?
O3B C29B H29C . . 111.9 ?
K1 C29B H29C . . 92.5 ?
C28B C29B H29D . . 111.9 ?
O3B C29B H29D . . 111.9 ?
K1 C29B H29D . . 152.8 ?
H29C C29B H29D . . 109.6 ?
C31B C30B O3B . . 109.6(15) ?
C31B C30B K1 . . 78.0(13) ?
O3B C30B K1 . . 48.1(7) ?
C31B C30B H30C . . 109.7 ?
O3B C30B H30C . . 109.7 ?
K1 C30B H30C . . 88.3 ?
C31B C30B H30D . . 109.7 ?
O3B C30B H30D . . 109.7 ?
K1 C30B H30D . . 156.9 ?
H30C C30B H30D . . 108.2 ?
O4B C31B C30B . . 116.(2) ?
O4B C31B K1 . . 44.7(10) ?
C30B C31B K1 . . 79.0(13) ?
O4B C31B H31C . . 108.4 ?
C30B C31B H31C . . 108.4 ?
K1 C31B H31C . . 148.3 ?
O4B C31B H31D . . 108.4 ?
C30B C31B H31D . . 108.4 ?
K1 C31B H31D . . 98.7 ?
H31C C31B H31D . . 107.4 ?
O4B C32B C33B . . 113.2(18) ?
O4B C32B K1 . . 51.7(8) ?
C33B C32B K1 . . 88.1(15) ?
O4B C32B H32C . . 108.9 ?
C33B C32B H32C . . 108.9 ?
K1 C32B H32C . . 159.2 ?
O4B C32B H32D . . 108.9 ?
C33B C32B H32D . . 108.9 ?
K1 C32B H32D . . 76.4 ?
H32C C32B H32D . . 107.8 ?
O1B C33B C32B . . 101.(2) ?
O1B C33B H33C . . 111.5 ?
C32B C33B H33C . . 111.5 ?
O1B C33B H33D . . 111.5 ?
C32B C33B H33D . . 111.5 ?
H33C C33B H33D . . 109.3 ?
O5B C34B C35B . . 105.(2) ?
O5B C34B H34C . . 110.7 ?
C35B C34B H34C . . 110.7 ?
O5B C34B H34D . . 110.7 ?
C35B C34B H34D . . 110.7 ?
H34C C34B H34D . . 108.8 ?
C34B C35B O6B . . 105.(3) ?
C34B C35B H35C . . 110.7 ?
O6B C35B H35C . . 110.7 ?
C34B C35B H35D . . 110.7 ?
O6B C35B H35D . . 110.7 ?
H35C C35B H35D . . 108.8 ?
O6B C36B C37B . . 111.8(13) ?
O6B C36B H36C . . 109.3 ?
C37B C36B H36C . . 109.3 ?
O6B C36B H36D . . 109.3 ?
C37B C36B H36D . . 109.3 ?
H36C C36B H36D . . 107.9 ?
O7B C37B C36B . . 107.1(16) ?
O7B C37B H37C . . 110.3 ?
C36B C37B H37C . . 110.3 ?
O7B C37B H37D . . 110.3 ?
C36B C37B H37D . . 110.3 ?
H37C C37B H37D . . 108.5 ?
O7B C38B C39B . . 113.7(18) ?
O7B C38B H38C . . 108.8 ?
C39B C38B H38C . . 108.8 ?
O7B C38B H38D . . 108.8 ?
C39B C38B H38D . . 108.8 ?
H38C C38B H38D . . 107.7 ?
O8B C39B C38B . . 108.1(15) ?
O8B C39B H39C . . 110.1 ?
C38B C39B H39C . . 110.1 ?
O8B C39B H39D . . 110.1 ?
C38B C39B H39D . . 110.1 ?
H39C C39B H39D . . 108.4 ?
O8B C40B C41B . . 112.3(15) ?
O8B C40B K1 . . 49.0(6) ?
C41B C40B K1 . . 80.9(13) ?
O8B C40B H40C . . 109.1 ?
C41B C40B H40C . . 109.1 ?
K1 C40B H40C . . 157.8 ?
O8B C40B H40D . . 109.1 ?
C41B C40B H40D . . 109.1 ?
K1 C40B H40D . . 86.2 ?
H40C C40B H40D . . 107.9 ?
O5B C41B C40B . . 102.(2) ?
O5B C41B H41C . . 111.4 ?
C40B C41B H41C . . 111.4 ?
O5B C41B H41D . . 111.4 ?
C40B C41B H41D . . 111.4 ?
H41C C41B H41D . . 109.2 ?
C26B O1B C33B . . 111.3(16) ?
C26B O1B K1 . . 110.3(10) ?
C33B O1B K1 . . 117.2(12) ?
C27B O2B C28B . . 119.6(14) ?
C27B O2B K1 . . 113.6(11) ?
C28B O2B K1 . . 107.2(10) ?
C29B O3B C30B . . 108.0(13) ?
C29B O3B K1 . . 114.9(10) ?
C30B O3B K1 . . 107.2(8) ?
C31B O4B C32B . . 120.6(15) ?
C31B O4B K1 . . 115.8(12) ?
C32B O4B K1 . . 103.8(10) ?
C41B O5B C34B . . 104.7(16) ?
C41B O5B K1 . . 127.0(16) ?
C34B O5B K1 . . 111.6(11) ?
C36B O6B C35B . . 113.(2) ?
C36B O6B K1 . . 109.5(8) ?
C35B O6B K1 . . 112.0(19) ?
C37B O7B C38B . . 113.9(15) ?
C37B O7B K1 . . 118.7(9) ?
C38B O7B K1 . . 109.5(10) ?
C39B O8B C40B . . 114.4(12) ?
C39B O8B K1 . . 120.0(8) ?
C40B O8B K1 . . 107.9(8) ?
C7 Si1 C1 . . 113.13(17) ?
C7 Si1 C2 . . 111.99(17) ?
C1 Si1 C2 . . 106.79(19) ?
C7 Si1 C3 . . 112.24(16) ?
C1 Si1 C3 . . 107.14(18) ?
C2 Si1 C3 . . 105.02(17) ?
Si1 C1 H1A . . 109.5 ?
Si1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Si1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Si1 C2 H2A . . 109.5 ?
Si1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Si1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
Si1 C3 H3A . . 109.5 ?
Si1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Si1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C7 Si2 C4 . . 110.65(17) ?
C7 Si2 C6 . . 113.95(16) ?
C4 Si2 C6 . . 105.57(17) ?
C7 Si2 C5 . . 111.46(17) ?
C4 Si2 C5 . . 108.61(19) ?
C6 Si2 C5 . . 106.28(18) ?
Si2 C4 H4A . . 109.5 ?
Si2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Si2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Si2 C5 H5A . . 109.5 ?
Si2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Si2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
Si2 C6 H6A . . 109.5 ?
Si2 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
Si2 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8A C7 Si1 . . 105.9(6) ?
C8B C7 Si1 . . 106.(3) ?
C8A C7 Si2 . . 111.9(6) ?
C8B C7 Si2 . . 109.(3) ?
Si1 C7 Si2 . . 115.57(18) ?
C8B C7 Al1B . . 92.2(14) ?
Si1 C7 Al1B . . 126.9(3) ?
Si2 C7 Al1B . . 103.9(3) ?
C8A C7 Al1A . . 99.4(3) ?
Si1 C7 Al1A . . 107.96(18) ?
Si2 C7 Al1A . . 114.52(18) ?
C18B C16 C17B . . 116.8(7) ?
C19A C16 C17A . . 113.3(6) ?
C19A C16 C18A . . 105.8(6) ?
C17A C16 C18A . . 101.9(6) ?
C18B C16 C19B . . 104.7(6) ?
C17B C16 C19B . . 103.8(7) ?
O1B K1 O3B . . 94.8(3) ?
O3A K1 O8A . . 148.13(19) ?
O1B K1 O2B . . 62.7(3) ?
O3B K1 O2B . . 63.4(3) ?
O1B K1 O4B . . 63.9(3) ?
O3B K1 O4B . . 62.6(3) ?
O2B K1 O4B . . 96.2(3) ?
O3A K1 O7A . . 101.80(17) ?
O8A K1 O7A . . 62.41(16) ?
O1B K1 O5B . . 91.9(3) ?
O3B K1 O5B . . 155.4(3) ?
O2B K1 O5B . . 99.5(3) ?
O4B K1 O5B . . 140.5(3) ?
O3A K1 O6A . . 103.02(18) ?
O8A K1 O6A . . 93.60(16) ?
O7A K1 O6A . . 61.99(17) ?
O3A K1 O5A . . 149.6(2) ?
O8A K1 O5A . . 62.25(17) ?
O7A K1 O5A . . 94.08(16) ?
O6A K1 O5A . . 62.11(19) ?
O3A K1 O2A . . 61.60(19) ?
O8A K1 O2A . . 92.17(16) ?
O7A K1 O2A . . 98.99(16) ?
O6A K1 O2A . . 154.07(19) ?
O5A K1 O2A . . 141.25(19) ?
O3A K1 O1A . . 92.12(16) ?
O8A K1 O1A . . 89.96(16) ?
O7A K1 O1A . . 146.46(15) ?
O6A K1 O1A . . 143.99(17) ?
O5A K1 O1A . . 88.55(17) ?
O2A K1 O1A . . 61.18(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1A N1A . 1.888(4) ?
Al1A C7 . 2.066(4) ?
Al1A Si3A . 2.546(3) ?
Al1A H1AL . 1.56(4) ?
C8A C9A . 1.353(6) ?
C8A C7 . 1.514(9) ?
C8A H8A . 0.95 ?
C9A N1A . 1.394(6) ?
C9A H9A . 0.95 ?
N1A C16 . 1.483(5) ?
Al1B N1B . 1.896(17) ?
Al1B C7 . 2.040(11) ?
Al1B Si3B . 2.506(13) ?
Al1B H2AL . 1.57(4) ?
C8B C9B . 1.357(18) ?
C8B C7 . 1.71(5) ?
C8B H8B . 0.95 ?
C9B N1B . 1.400(17) ?
C9B H9B . 0.95 ?
N1B C16 . 1.506(17) ?
C10A C11A . 1.387(6) ?
C10A C15A . 1.413(7) ?
C10A Si3A . 1.936(6) ?
C11A C12A . 1.406(7) ?
C11A H11A . 0.95 ?
C12A C13A . 1.408(8) ?
C12A H12A . 0.95 ?
C13A C14A . 1.387(7) ?
C13A H13A . 0.95 ?
C14A C15A . 1.399(8) ?
C14A H14A . 0.95 ?
C15A H15A . 0.95 ?
Si3A H1SI . 1.42(3) ?
Si3A H2SI . 1.45(3) ?
C10B C11B . 1.376(18) ?
C10B C15B . 1.406(18) ?
C10B Si3B . 1.940(17) ?
C11B C12B . 1.40(2) ?
C11B H11B . 0.95 ?
C12B C13B . 1.41(2) ?
C12B H12B . 0.95 ?
C13B C14B . 1.392(18) ?
C13B H13B . 0.95 ?
C14B C15B . 1.40(2) ?
C14B H14B . 0.95 ?
C15B H15B . 0.95 ?
Si3B H3SI . 1.43(3) ?
Si3B H4SI . 1.44(3) ?
C17A C20A . 1.565(11) ?
C17A C16 . 1.574(13) ?
C17A H17A . 0.99 ?
C17A H17B . 0.99 ?
C18A C22A . 1.583(9) ?
C18A C16 . 1.690(9) ?
C18A H18A . 0.99 ?
C18A H18B . 0.99 ?
C19A C16 . 1.416(9) ?
C19A C24A . 1.606(11) ?
C19A H19A . 0.99 ?
C19A H19B . 0.99 ?
C20A C25A . 1.529(11) ?
C20A C21A . 1.538(11) ?
C20A H20A . 1.0 ?
C21A C22A . 1.563(11) ?
C21A H21A . 0.99 ?
C21A H21B . 0.99 ?
C22A C23A . 1.518(12) ?
C22A H22A . 1.0 ?
C23A C24A . 1.521(13) ?
C23A H23A . 0.99 ?
C23A H23B . 0.99 ?
C24A C25A . 1.514(12) ?
C24A H24A . 1.0 ?
C25A H25A . 0.99 ?
C25A H25B . 0.99 ?
C17B C16 . 1.447(15) ?
C17B C20B . 1.565(11) ?
C17B H17C . 0.99 ?
C17B H17D . 0.99 ?
C18B C16 . 1.445(9) ?
C18B C22B . 1.572(11) ?
C18B H18C . 0.99 ?
C18B H18D . 0.99 ?
C19B C24B . 1.560(10) ?
C19B C16 . 1.711(10) ?
C19B H19C . 0.99 ?
C19B H19D . 0.99 ?
C20B C25B . 1.528(12) ?
C20B C21B . 1.523(12) ?
C20B H20B . 1.0 ?
C21B C22B . 1.528(13) ?
C21B H21C . 0.99 ?
C21B H21D . 0.99 ?
C22B C23B . 1.527(13) ?
C22B H22B . 1.0 ?
C23B C24B . 1.513(12) ?
C23B H23C . 0.99 ?
C23B H23D . 0.99 ?
C24B C25B . 1.551(12) ?
C24B H24B . 1.0 ?
C25B H25C . 0.99 ?
C25B H25D . 0.99 ?
C26A O1A . 1.468(10) ?
C26A C27A . 1.521(14) ?
C26A H26A . 1.19(6) ?
C26A H26B . 1.20(6) ?
C27A O2A . 1.477(10) ?
C27A H27A . 0.99 ?
C27A H27B . 0.99 ?
C28A C29A . 1.297(14) ?
C28A O2A . 1.464(11) ?
C28A H28A . 0.99 ?
C28A H28B . 0.99 ?
C29A O3A . 1.486(15) ?
C29A H29A . 0.99 ?
C29A H29B . 0.99 ?
C30A O3A . 1.461(11) ?
C30A C31A . 1.458(15) ?
C30A K1 . 3.529(9) ?
C30A H30A . 0.99 ?
C30A H30B . 0.99 ?
C31A O4A . 1.509(12) ?
C31A H31A . 0.99 ?
C31A H31B . 0.99 ?
C32A O4A . 1.444(10) ?
C32A C33A . 1.495(16) ?
C32A H32A . 0.99 ?
C32A H32B . 0.99 ?
C33A O1A . 1.380(16) ?
C33A H33A . 0.99 ?
C33A H33B . 0.99 ?
C34A O5A . 1.439(13) ?
C34A C35A . 1.63(2) ?
C34A K1 . 3.518(12) ?
C34A H34A . 0.99 ?
C34A H34B . 0.99 ?
C35A O6A . 1.365(19) ?
C35A H35A . 0.99 ?
C35A H35B . 0.99 ?
C36A O6A . 1.464(11) ?
C36A C37A . 1.495(14) ?
C36A K1 . 3.524(10) ?
C36A H36A . 0.99 ?
C36A H36B . 0.99 ?
C37A O7A . 1.423(12) ?
C37A H37A . 0.99 ?
C37A H37B . 0.99 ?
C38A O7A . 1.438(15) ?
C38A C39A . 1.514(19) ?
C38A K1 . 3.493(17) ?
C38A H38A . 0.99 ?
C38A H38B . 0.99 ?
C39A O8A . 1.434(12) ?
C39A H39A . 0.99 ?
C39A H39B . 0.99 ?
C40A C41A . 1.44(3) ?
C40A O8A . 1.465(11) ?
C40A K1 . 3.513(11) ?
C40A H40A . 0.99 ?
C40A H40B . 0.99 ?
C41A O5A . 1.42(3) ?
C41A H41A . 0.99 ?
C41A H41B . 0.99 ?
O1A K1 . 2.797(5) ?
O2A K1 . 2.795(6) ?
O3A K1 . 2.757(6) ?
O4A K1 . 2.825(6) ?
O5A K1 . 2.787(7) ?
O6A K1 . 2.779(6) ?
O7A K1 . 2.761(5) ?
O8A K1 . 2.747(5) ?
C26B C27B . 1.23(3) ?
C26B O1B . 1.403(18) ?
C26B K1 . 3.460(16) ?
C26B H26C . 0.99 ?
C26B H26D . 0.99 ?
C27B O2B . 1.57(3) ?
C27B H27C . 0.99 ?
C27B H27D . 0.99 ?
C28B C29B . 1.46(2) ?
C28B O2B . 1.513(19) ?
C28B K1 . 3.501(17) ?
C28B H28C . 0.99 ?
C28B H28D . 0.99 ?
C29B O3B . 1.55(2) ?
C29B K1 . 3.67(3) ?
C29B H29C . 0.99 ?
C29B H29D . 0.99 ?
C30B C31B . 1.40(2) ?
C30B O3B . 1.541(17) ?
C30B K1 . 3.515(17) ?
C30B H30C . 0.99 ?
C30B H30D . 0.99 ?
C31B O4B . 1.30(2) ?
C31B K1 . 3.50(2) ?
C31B H31C . 0.99 ?
C31B H31D . 0.99 ?
C32B O4B . 1.45(2) ?
C32B C33B . 1.51(3) ?
C32B K1 . 3.39(2) ?
C32B H32C . 0.99 ?
C32B H32D . 0.99 ?
C33B O1B . 1.52(3) ?
C33B H33C . 0.99 ?
C33B H33D . 0.99 ?
C34B O5B . 1.442(18) ?
C34B C35B . 1.51(5) ?
C34B H34C . 0.99 ?
C34B H34D . 0.99 ?
C35B O6B . 1.53(5) ?
C35B H35C . 0.99 ?
C35B H35D . 0.99 ?
C36B O6B . 1.434(15) ?
C36B C37B . 1.51(2) ?
C36B H36C . 0.99 ?
C36B H36D . 0.99 ?
C37B O7B . 1.425(19) ?
C37B H37C . 0.99 ?
C37B H37D . 0.99 ?
C38B O7B . 1.46(2) ?
C38B C39B . 1.49(3) ?
C38B H38C . 0.99 ?
C38B H38D . 0.99 ?
C39B O8B . 1.445(17) ?
C39B H39C . 0.99 ?
C39B H39D . 0.99 ?
C40B O8B . 1.455(17) ?
C40B C41B . 1.75(3) ?
C40B K1 . 3.532(15) ?
C40B H40C . 0.99 ?
C40B H40D . 0.99 ?
C41B O5B . 1.29(3) ?
C41B H41C . 0.99 ?
C41B H41D . 0.99 ?
O1B K1 . 2.712(9) ?
O2B K1 . 2.742(10) ?
O3B K1 . 2.737(9) ?
O4B K1 . 2.737(10) ?
O5B K1 . 2.761(11) ?
O6B K1 . 2.834(9) ?
O7B K1 . 2.831(8) ?
O8B K1 . 2.802(9) ?
Si1 C7 . 1.866(4) ?
Si1 C1 . 1.894(4) ?
Si1 C2 . 1.898(4) ?
Si1 C3 . 1.903(4) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
Si2 C7 . 1.875(4) ?
Si2 C4 . 1.888(4) ?
Si2 C6 . 1.902(4) ?
Si2 C5 . 1.904(4) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
