#------------------------------------------------------------------------------
#$Date: 2020-05-06 00:05:40 +0300 (Wed, 06 May 2020) $
#$Revision: 251757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134886.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_4134886
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_absolute_configuration ad
_chemical_formula_sum            'C35 H70 Al K N2 O8 Si2'
_chemical_formula_weight         769.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.8845(6)
_cell_length_b                   19.0232(7)
_cell_length_c                   28.7130(12)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.3392
_cell_measurement_theta_min      2.4959
_cell_volume                     8676.3(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            71538
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_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    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.321
_refine_ls_abs_structure_details
;

Flack x determined using 4147 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1446
_refine_ls_number_reflns         17754
_refine_ls_number_restraints     5783
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0691
_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)+(0.0775P)²+3.4683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                12728
_reflns_number_total             17754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03179_si_007.cif
_cod_data_source_block           rei1435m
_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_database_code               4134886
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 Al1 0.93301(13) 0.44423(12) 0.39997(6) 0.0413(5) Uani d U . D 1.0 . .
H H1 0.990062 0.4571 0.443 0.062 Uiso d U . R 1.0 . .
C C1 0.9540(3) 0.5780(4) 0.34309(19) 0.0401(14) Uani d U . D 1.0 . .
C C2 0.8820(4) 0.6051(4) 0.3121(2) 0.0509(17) Uani d U . D 1.0 . .
H H2A 0.887987 0.585176 0.280381 0.061 Uiso calc U . R 1.0 . .
H H2B 0.827411 0.589075 0.324903 0.061 Uiso calc U . R 1.0 . .
C C3 0.8823(4) 0.6857(4) 0.3091(2) 0.0567(19) Uani d U . D 1.0 . .
H H3 0.835262 0.701514 0.288493 0.068 Uiso calc U . R 1.0 . .
C C4 0.9655(4) 0.7096(4) 0.2886(2) 0.0535(18) Uani d U . D 1.0 . .
H H4A 0.966172 0.76152 0.28589 0.064 Uiso calc U . R 1.0 . .
H H4B 0.972846 0.689413 0.257118 0.064 Uiso calc U . R 1.0 . .
C C5 1.0371(4) 0.6855(4) 0.3203(2) 0.0528(18) Uani d U . D 1.0 . .
H H5 1.092039 0.701991 0.307332 0.063 Uiso calc U . R 1.0 . .
C C6 1.0374(4) 0.6053(4) 0.3234(3) 0.0493(17) Uani d U . D 1.0 . .
H H6A 1.084251 0.589849 0.343692 0.059 Uiso calc U . R 1.0 . .
H H6B 1.046592 0.585207 0.292016 0.059 Uiso calc U . R 1.0 . .
C C7 1.0243(4) 0.7167(4) 0.3688(2) 0.0551(19) Uani d U . D 1.0 . .
H H7A 1.071132 0.702297 0.389471 0.066 Uiso calc U . R 1.0 . .
H H7B 1.024157 0.768707 0.366886 0.066 Uiso calc U . R 1.0 . .
C C8 0.9409(4) 0.6911(4) 0.3888(2) 0.0562(18) Uani d U . D 1.0 . .
H H8 0.933057 0.710823 0.420839 0.067 Uiso calc U . R 1.0 . .
C C9 0.8710(5) 0.7173(4) 0.3573(2) 0.063(2) Uani d U . D 1.0 . .
H H9A 0.87294 0.769241 0.355288 0.076 Uiso calc U . R 1.0 . .
H H9B 0.815641 0.703486 0.370146 0.076 Uiso calc U . R 1.0 . .
C C10 0.9406(6) 0.6112(3) 0.3911(2) 0.0575(19) Uani d U . D 1.0 . .
H H10A 0.886204 0.594975 0.404022 0.069 Uiso calc U . R 1.0 . .
H H10B 0.985852 0.595298 0.412391 0.069 Uiso calc U . R 1.0 . .
C C11 0.9646(4) 0.4589(4) 0.3100(2) 0.0439(16) Uani d U . . 1.0 . .
H H11 0.969634 0.479818 0.280145 0.053 Uiso calc U . R 1.0 . .
C C12 0.9680(4) 0.3909(4) 0.3140(2) 0.0454(17) Uani d U . . 1.0 . .
H H12 0.972165 0.36239 0.286942 0.054 Uiso calc U . R 1.0 . .
C C13 0.9655(4) 0.3559(4) 0.3631(2) 0.0434(15) Uani d U . D 1.0 . .
C C14 1.1456(5) 0.4170(4) 0.3769(3) 0.0529(19) Uani d U . . 1.0 . .
H H14A 1.14505 0.437917 0.345701 0.079 Uiso calc U . R 1.0 . .
H H14B 1.203321 0.403768 0.385139 0.079 Uiso calc U . R 1.0 . .
H H14C 1.124233 0.451144 0.399525 0.079 Uiso calc U . R 1.0 . .
C C15 1.1244(6) 0.2748(5) 0.3328(4) 0.089(3) Uani d U . . 1.0 . .
H H15A 1.093685 0.230136 0.33301 0.133 Uiso calc U . R 1.0 . .
H H15B 1.183642 0.266266 0.340551 0.133 Uiso calc U . R 1.0 . .
H H15C 1.12064 0.296116 0.301814 0.133 Uiso calc U . R 1.0 . .
C C16 1.0889(7) 0.2943(5) 0.4366(4) 0.083(3) Uani d U . . 1.0 . .
H H16A 1.058142 0.321954 0.459836 0.124 Uiso calc U . R 1.0 . .
H H16B 1.148651 0.292599 0.444968 0.124 Uiso calc U . R 1.0 . .
H H16C 1.066126 0.246408 0.435716 0.124 Uiso calc U . R 1.0 . .
Si Si1 1.07671(14) 0.33643(12) 0.37741(8) 0.0510(5) Uani d U . . 1.0 . .
Si Si2 0.8768(8) 0.2973(8) 0.3663(5) 0.042(2) Uani d U P D 0.45(3) A 1
C C17 0.7748(10) 0.3399(15) 0.3468(7) 0.055(5) Uani d U P D 0.45(3) A 1
H H17A 0.75337 0.370312 0.371615 0.083 Uiso calc U P R 0.45(3) A 1
H H17B 0.733266 0.303352 0.339761 0.083 Uiso calc U P R 0.45(3) A 1
H H17C 0.785205 0.368088 0.318756 0.083 Uiso calc U P R 0.45(3) A 1
C C18 0.856(3) 0.264(2) 0.4268(7) 0.058(6) Uani d U P D 0.45(3) A 1
H H18A 0.907423 0.242856 0.439339 0.087 Uiso calc U P R 0.45(3) A 1
H H18B 0.811063 0.229026 0.425895 0.087 Uiso calc U P R 0.45(3) A 1
H H18C 0.838901 0.303511 0.446727 0.087 Uiso calc U P R 0.45(3) A 1
C C19 0.8936(16) 0.2191(13) 0.3280(9) 0.063(5) Uani d U P D 0.45(3) A 1
H H19A 0.90118 0.234593 0.295765 0.095 Uiso calc U P R 0.45(3) A 1
H H19B 0.844582 0.187967 0.329996 0.095 Uiso calc U P R 0.45(3) A 1
H H19C 0.943977 0.193613 0.338294 0.095 Uiso calc U P R 0.45(3) A 1
Si Si2A 0.8920(7) 0.2792(6) 0.3699(4) 0.047(2) Uani d U P D 0.55(3) A 2
C C17A 0.7871(11) 0.2994(14) 0.3415(7) 0.073(5) Uani d U P D 0.55(3) A 2
H H17D 0.741704 0.291709 0.364032 0.11 Uiso calc U P R 0.55(3) A 2
H H17E 0.779012 0.268346 0.314627 0.11 Uiso calc U P R 0.55(3) A 2
H H17F 0.786441 0.348447 0.331156 0.11 Uiso calc U P R 0.55(3) A 2
C C18A 0.869(2) 0.2622(16) 0.4329(5) 0.059(5) Uani d U P D 0.55(3) A 2
H H18D 0.919929 0.246074 0.448616 0.088 Uiso calc U P R 0.55(3) A 2
H H18E 0.825051 0.22591 0.435463 0.088 Uiso calc U P R 0.55(3) A 2
H H18F 0.848748 0.30559 0.44762 0.088 Uiso calc U P R 0.55(3) A 2
C C19A 0.9258(14) 0.1931(9) 0.3437(6) 0.059(5) Uani d U P D 0.55(3) A 2
H H19D 0.974615 0.174907 0.360777 0.088 Uiso calc U P R 0.55(3) A 2
H H19E 0.940976 0.200188 0.310982 0.088 Uiso calc U P R 0.55(3) A 2
H H19F 0.879414 0.159244 0.345777 0.088 Uiso calc U P R 0.55(3) A 2
N N1 0.9536(4) 0.5008(3) 0.34853(18) 0.0439(13) Uani d U . . 1.0 . .
N N2 0.8296(4) 0.4554(4) 0.41968(18) 0.0486(15) Uani d U . D 1.0 . .
H H2N1 0.789941 0.47474 0.401423 0.073 Uiso d U . R 1.0 . .
H H2N2 0.801252 0.417095 0.429315 0.073 Uiso d U . R 1.0 . .
Al Al2 0.43666(15) 0.53678(13) 0.39258(8) 0.0248(6) Uani d U P D 0.704(4) B 1
H H2 0.500909 0.539422 0.431862 0.037 Uiso d U P R 0.704(4) B 1
C C20 0.4532(5) 0.3824(4) 0.3665(3) 0.0369(18) Uani d U P D 0.704(4) B 1
C C21 0.4304(8) 0.3712(4) 0.4175(3) 0.051(2) Uani d U P D 0.704(4) B 1
H H21A 0.375365 0.393563 0.423923 0.061 Uiso calc U P R 0.704(4) B 1
H H21B 0.473155 0.394462 0.437354 0.061 Uiso calc U P R 0.704(4) B 1
C C22 0.4257(6) 0.2928(5) 0.4304(3) 0.054(2) Uani d U P D 0.704(4) B 1
H H22 0.411355 0.288317 0.4642 0.065 Uiso calc U P R 0.704(4) B 1
C C23 0.5124(7) 0.2606(6) 0.4218(3) 0.057(3) Uani d U P D 0.704(4) B 1
H H23A 0.555134 0.284992 0.441016 0.068 Uiso calc U P R 0.704(4) B 1
H H23B 0.511985 0.210321 0.430687 0.068 Uiso calc U P R 0.704(4) B 1
C C24 0.5343(6) 0.2680(4) 0.3703(4) 0.051(2) Uani d U P D 0.704(4) B 1
H H24 0.590101 0.245522 0.364031 0.061 Uiso calc U P R 0.704(4) B 1
C C25 0.5368(5) 0.3457(4) 0.3557(4) 0.045(2) Uani d U P D 0.704(4) B 1
H H25A 0.582912 0.369848 0.372544 0.055 Uiso calc U P R 0.704(4) B 1
H H25B 0.54854 0.348949 0.321952 0.055 Uiso calc U P R 0.704(4) B 1
C C26 0.4661(6) 0.2315(5) 0.3420(4) 0.049(2) Uani d U P D 0.704(4) B 1
H H26A 0.463596 0.181265 0.350877 0.058 Uiso calc U P R 0.704(4) B 1
H H26B 0.480366 0.234287 0.308528 0.058 Uiso calc U P R 0.704(4) B 1
C C27 0.3803(6) 0.2656(4) 0.3503(3) 0.048(2) Uani d U P D 0.704(4) B 1
H H27 0.336757 0.242078 0.330558 0.058 Uiso calc U P R 0.704(4) B 1
C C28 0.3578(6) 0.2570(5) 0.4016(3) 0.054(2) Uani d U P D 0.704(4) B 1
H H28A 0.302344 0.278752 0.407985 0.064 Uiso calc U P R 0.704(4) B 1
H H28B 0.354572 0.206514 0.409717 0.064 Uiso calc U P R 0.704(4) B 1
C C29 0.3854(6) 0.3435(4) 0.3380(3) 0.042(2) Uani d U P D 0.704(4) B 1
H H29A 0.33002 0.365711 0.343805 0.05 Uiso calc U P R 0.704(4) B 1
H H29B 0.398258 0.348395 0.304434 0.05 Uiso calc U P R 0.704(4) B 1
C C30 0.4669(5) 0.4778(5) 0.3099(3) 0.0239(16) Uani d U P D 0.704(4) B 1
H H30 0.472998 0.44314 0.286346 0.029 Uiso calc U P R 0.704(4) B 1
C C31 0.4701(5) 0.5473(4) 0.2982(2) 0.0236(15) Uani d U P D 0.704(4) B 1
H H31 0.475953 0.561886 0.266752 0.028 Uiso calc U P R 0.704(4) B 1
C C32 0.4637(5) 0.6008(4) 0.3378(2) 0.0222(15) Uani d U P D 0.704(4) B 1
C C33 0.3702(8) 0.7327(6) 0.3750(4) 0.050(3) Uani d U P D 0.704(4) B 1
H H33A 0.320166 0.761746 0.369925 0.075 Uiso calc U P R 0.704(4) B 1
H H33B 0.420392 0.762668 0.375556 0.075 Uiso calc U P R 0.704(4) B 1
H H33C 0.365093 0.708038 0.404891 0.075 Uiso calc U P R 0.704(4) B 1
C C34 0.3989(8) 0.7178(7) 0.2711(3) 0.050(3) Uani d U P D 0.704(4) B 1
H H34A 0.451429 0.744475 0.273979 0.075 Uiso calc U P R 0.704(4) B 1
H H34B 0.351973 0.75025 0.265945 0.075 Uiso calc U P R 0.704(4) B 1
H H34C 0.40318 0.68524 0.244759 0.075 Uiso calc U P R 0.704(4) B 1
C C35 0.2764(6) 0.6215(6) 0.3193(3) 0.052(3) Uani d U P D 0.704(4) B 1
H H35A 0.285574 0.572117 0.311014 0.078 Uiso calc U P R 0.704(4) B 1
H H35B 0.244291 0.644709 0.294529 0.078 Uiso calc U P R 0.704(4) B 1
H H35C 0.244841 0.624142 0.348572 0.078 Uiso calc U P R 0.704(4) B 1
Si Si3 0.3800(2) 0.66631(18) 0.32645(12) 0.0328(7) Uani d U P D 0.704(4) B 1
N N3 0.4550(5) 0.4571(3) 0.3556(2) 0.0277(14) Uani d U P D 0.704(4) B 1
N N4 0.3345(4) 0.5392(4) 0.4162(2) 0.0244(14) Uani d U P D 0.704(4) B 1
H H4C 0.289546 0.527061 0.400463 0.037 Uiso d U P R 0.704(4) B 1
H H4D 0.317477 0.571289 0.43537 0.037 Uiso d U P R 0.704(4) B 1
Al Al2A 0.4431(4) 0.5115(3) 0.32094(19) 0.0239(14) Uani d U P D 0.296(4) B 2
H H2C 0.520092 0.499282 0.291535 0.036 Uiso d U P R 0.296(4) B 2
C C20A 0.4560(10) 0.3821(6) 0.3810(5) 0.040(3) Uani d U P D 0.296(4) B 2
C C21A 0.3969(12) 0.3580(8) 0.4200(6) 0.043(3) Uani d U P D 0.296(4) B 2
H H21C 0.41339 0.380989 0.449554 0.052 Uiso calc U P R 0.296(4) B 2
H H21D 0.338623 0.372716 0.412544 0.052 Uiso calc U P R 0.296(4) B 2
C C22A 0.3994(11) 0.2781(9) 0.4263(6) 0.048(3) Uani d U P D 0.296(4) B 2
H H22A 0.361576 0.264581 0.452698 0.057 Uiso calc U P R 0.296(4) B 2
C C23A 0.4891(12) 0.2550(11) 0.4374(6) 0.051(4) Uani d U P D 0.296(4) B 2
H H23C 0.491011 0.203382 0.441596 0.061 Uiso calc U P R 0.296(4) B 2
H H23D 0.508121 0.277367 0.466712 0.061 Uiso calc U P R 0.296(4) B 2
C C24A 0.5471(10) 0.2766(8) 0.3974(7) 0.050(3) Uani d U P D 0.296(4) B 2
H H24A 0.605902 0.260665 0.403954 0.06 Uiso calc U P R 0.296(4) B 2
C C25A 0.5453(9) 0.3567(8) 0.3918(8) 0.048(3) Uani d U P D 0.296(4) B 2
H H25C 0.565502 0.379115 0.420871 0.058 Uiso calc U P R 0.296(4) B 2
H H25D 0.583618 0.370765 0.36624 0.058 Uiso calc U P R 0.296(4) B 2
C C26A 0.5153(13) 0.2423(10) 0.3527(7) 0.049(3) Uani d U P D 0.296(4) B 2
H H26C 0.552361 0.255747 0.326474 0.059 Uiso calc U P R 0.296(4) B 2
H H26D 0.517579 0.190543 0.356066 0.059 Uiso calc U P R 0.296(4) B 2
C C27A 0.4254(13) 0.2646(8) 0.3419(6) 0.050(3) Uani d U P D 0.296(4) B 2
H H27A 0.405972 0.242146 0.31229 0.06 Uiso calc U P R 0.296(4) B 2
C C28A 0.3688(12) 0.2424(11) 0.3820(7) 0.053(3) Uani d U P D 0.296(4) B 2
H H28C 0.370729 0.190733 0.385744 0.064 Uiso calc U P R 0.296(4) B 2
H H28D 0.309956 0.256318 0.375408 0.064 Uiso calc U P R 0.296(4) B 2
C C29A 0.4249(14) 0.3449(8) 0.3369(6) 0.047(3) Uani d U P D 0.296(4) B 2
H H29C 0.461342 0.358404 0.310377 0.056 Uiso calc U P R 0.296(4) B 2
H H29D 0.366975 0.360818 0.329838 0.056 Uiso calc U P R 0.296(4) B 2
C C30A 0.4604(12) 0.5017(7) 0.4141(5) 0.024(3) Uani d U P D 0.296(4) B 2
H H30A 0.464902 0.482077 0.444484 0.029 Uiso calc U P R 0.296(4) B 2
C C31A 0.4613(12) 0.5733(8) 0.4083(5) 0.024(3) Uani d U P D 0.296(4) B 2
H H31A 0.459964 0.604472 0.434084 0.029 Uiso calc U P R 0.296(4) B 2
C C32A 0.4646(7) 0.6006(6) 0.3579(4) 0.025(3) Uani d U P D 0.296(4) B 2
C C33A 0.4012(19) 0.7514(11) 0.3806(9) 0.051(7) Uani d U P D 0.296(4) B 2
H H33D 0.425867 0.740008 0.410968 0.076 Uiso calc U P R 0.296(4) B 2
H H33E 0.347778 0.776197 0.385174 0.076 Uiso calc U P R 0.296(4) B 2
H H33F 0.440069 0.781409 0.36309 0.076 Uiso calc U P R 0.296(4) B 2
C C34A 0.3738(16) 0.6924(12) 0.2835(6) 0.039(5) Uani d U P D 0.296(4) B 2
H H34D 0.427334 0.712545 0.273058 0.059 Uiso calc U P R 0.296(4) B 2
H H34E 0.328729 0.726999 0.279307 0.059 Uiso calc U P R 0.296(4) B 2
H H34F 0.361124 0.650292 0.265076 0.059 Uiso calc U P R 0.296(4) B 2
C C35A 0.2768(10) 0.6323(12) 0.3644(8) 0.048(5) Uani d U P D 0.296(4) B 2
H H35D 0.256608 0.599833 0.340401 0.072 Uiso calc U P R 0.296(4) B 2
H H35E 0.236772 0.671143 0.367859 0.072 Uiso calc U P R 0.296(4) B 2
H H35F 0.281937 0.607242 0.394123 0.072 Uiso calc U P R 0.296(4) B 2
Si Si3A 0.3818(5) 0.6678(4) 0.3471(3) 0.0303(16) Uani d U P D 0.296(4) B 2
N N3A 0.4530(12) 0.4582(6) 0.3759(4) 0.028(3) Uani d U P D 0.296(4) B 2
N N4A 0.3416(7) 0.5027(7) 0.2964(5) 0.020(3) Uani d U P D 0.296(4) B 2
H H4N1 0.295261 0.505787 0.312013 0.03 Uiso d U P R 0.296(4) B 2
H H4N2 0.330173 0.499988 0.267397 0.03 Uiso d U P R 0.296(4) B 2
C C39 0.3011(4) -0.0915(4) 0.9641(3) 0.0557(19) Uani d U . D 1.0 . .
H H39A 0.346889 -0.098802 0.94119 0.067 Uiso calc U . R 1.0 . .
H H39B 0.293925 -0.135667 0.981854 0.067 Uiso calc U . R 1.0 . .
C C40 0.3257(5) -0.0335(4) 0.9969(2) 0.061(2) Uani d U . D 1.0 . .
H H40A 0.281628 -0.027346 1.020988 0.073 Uiso calc U . R 1.0 . .
H H40B 0.379183 -0.045514 1.012731 0.073 Uiso calc U . R 1.0 . .
C C41 0.3324(4) 0.0918(4) 0.9984(2) 0.0561(19) Uani d U . D 1.0 . .
H H41A 0.359164 0.130691 0.980906 0.067 Uiso calc U . R 1.0 . .
H H41B 0.365326 0.084187 1.027191 0.067 Uiso calc U . R 1.0 . .
C C42 0.2439(4) 0.1130(4) 1.0113(2) 0.0487(17) Uani d U . D 1.0 . .
H H42A 0.215101 0.073954 1.02759 0.058 Uiso calc U . R 1.0 . .
H H42B 0.245046 0.154337 1.032295 0.058 Uiso calc U . R 1.0 . .
C C43 0.1107(4) 0.1342(3) 0.9741(2) 0.0415(15) Uani d U . D 1.0 . .
H H43A 0.086972 0.159202 0.946844 0.05 Uiso calc U . R 1.0 . .
H H43B 0.096958 0.161721 1.002307 0.05 Uiso calc U . R 1.0 . .
C C44 0.0708(4) 0.0623(3) 0.9777(2) 0.0409(15) Uani d U . D 1.0 . .
H H44A 0.093476 0.037198 1.00519 0.049 Uiso calc U . R 1.0 . .
H H44B 0.009175 0.067127 0.981664 0.049 Uiso calc U . R 1.0 . .
C C45 0.0778(4) -0.0501(3) 0.9423(2) 0.0437(15) Uani d U . D 1.0 . .
H H45A 0.072464 -0.072113 0.911151 0.052 Uiso calc U . R 1.0 . .
H H45B 0.025179 -0.059328 0.959651 0.052 Uiso calc U . R 1.0 . .
C C46 0.1506(4) -0.0832(4) 0.9678(2) 0.0479(17) Uani d U . D 1.0 . .
H H46A 0.158941 -0.059553 0.998155 0.057 Uiso calc U . R 1.0 . .
H H46B 0.1389 -0.133519 0.973593 0.057 Uiso calc U . R 1.0 . .
O O1 0.2244(3) -0.0759(3) 0.93971(16) 0.0497(12) Uani d U . D 1.0 . .
O O2 0.3354(3) 0.0299(3) 0.97095(15) 0.0512(13) Uani d U . D 1.0 . .
O O3 0.2008(3) 0.1299(3) 0.96919(14) 0.0407(11) Uani d U . D 1.0 . .
O O4 0.0883(3) 0.0234(2) 0.93686(14) 0.0409(11) Uani d U . D 1.0 . .
C C47 0.1954(9) -0.0013(6) 0.7677(4) 0.052(2) Uani d U P D 0.603(6) C 1
H H47A 0.155843 -0.02806 0.747832 0.063 Uiso calc U P R 0.603(6) C 1
H H47B 0.25099 -0.000772 0.752102 0.063 Uiso calc U P R 0.603(6) C 1
C C48 0.1641(8) 0.0727(6) 0.7734(4) 0.055(3) Uani d U P D 0.603(6) C 1
H H48A 0.162439 0.096151 0.742674 0.066 Uiso calc U P R 0.603(6) C 1
H H48B 0.106182 0.071922 0.786129 0.066 Uiso calc U P R 0.603(6) C 1
C C49 0.2930(7) 0.1345(8) 0.7819(4) 0.054(2) Uani d U P D 0.603(6) C 1
H H49A 0.27978 0.171013 0.758443 0.065 Uiso calc U P R 0.603(6) C 1
H H49B 0.320349 0.094609 0.765765 0.065 Uiso calc U P R 0.603(6) C 1
C C50 0.3521(8) 0.1643(6) 0.8180(4) 0.057(3) Uani d U P D 0.603(6) C 1
H H50A 0.403396 0.182814 0.802753 0.069 Uiso calc U P R 0.603(6) C 1
H H50B 0.324419 0.203315 0.834897 0.069 Uiso calc U P R 0.603(6) C 1
C C51 0.4425(7) 0.0666(5) 0.8351(4) 0.045(2) Uani d U P D 0.603(6) C 1
H H51A 0.496432 0.091383 0.840493 0.055 Uiso calc U P R 0.603(6) C 1
H H51B 0.437569 0.056606 0.801328 0.055 Uiso calc U P R 0.603(6) C 1
C C52 0.4409(6) -0.0012(5) 0.8622(4) 0.046(2) Uani d U P D 0.603(6) C 1
H H52A 0.486753 -0.032008 0.850866 0.055 Uiso calc U P R 0.603(6) C 1
H H52B 0.452145 0.009264 0.895429 0.055 Uiso calc U P R 0.603(6) C 1
C C53 0.3513(6) -0.0692(6) 0.8149(4) 0.049(2) Uani d U P D 0.603(6) C 1
H H53A 0.389413 -0.110036 0.811089 0.059 Uiso calc U P R 0.603(6) C 1
H H53B 0.363542 -0.03505 0.789777 0.059 Uiso calc U P R 0.603(6) C 1
C C54 0.2607(6) -0.0929(5) 0.8119(4) 0.046(2) Uani d U P D 0.603(6) C 1
H H54A 0.252747 -0.120495 0.783039 0.055 Uiso calc U P R 0.603(6) C 1
H H54B 0.248228 -0.124123 0.838661 0.055 Uiso calc U P R 0.603(6) C 1
O O5 0.2029(6) -0.0353(5) 0.8122(4) 0.051(2) Uani d U P D 0.603(6) C 1
O O6 0.2170(6) 0.1112(5) 0.8038(4) 0.049(2) Uani d U P D 0.603(6) C 1
O O7 0.3740(7) 0.1094(5) 0.8499(4) 0.048(2) Uani d U P D 0.603(6) C 1
O O8 0.3643(6) -0.0377(5) 0.8588(3) 0.040(2) Uani d U P D 0.603(6) C 1
C C47A 0.1462(10) 0.0232(9) 0.7794(6) 0.052(3) Uani d U P D 0.397(6) C 2
H H47C 0.092873 0.041527 0.79241 0.062 Uiso calc U P R 0.397(6) C 2
H H47D 0.13238 -0.004882 0.751382 0.062 Uiso calc U P R 0.397(6) C 2
C C48A 0.2015(13) 0.0842(9) 0.7654(5) 0.052(3) Uani d U P D 0.397(6) C 2
H H48C 0.252586 0.066635 0.749414 0.062 Uiso calc U P R 0.397(6) C 2
H H48D 0.170726 0.115335 0.743647 0.062 Uiso calc U P R 0.397(6) C 2
C C49A 0.2968(9) 0.1651(8) 0.7993(7) 0.050(3) Uani d U P D 0.397(6) C 2
H H49C 0.298283 0.202327 0.823381 0.059 Uiso calc U P R 0.397(6) C 2
H H49D 0.292971 0.188273 0.768463 0.059 Uiso calc U P R 0.397(6) C 2
C C50A 0.3768(9) 0.1226(9) 0.8017(5) 0.047(3) Uani d U P D 0.397(6) C 2
H H50C 0.374378 0.082739 0.77956 0.057 Uiso calc U P R 0.397(6) C 2
H H50D 0.425974 0.152255 0.793706 0.057 Uiso calc U P R 0.397(6) C 2
C C51A 0.4474(10) 0.0461(8) 0.8549(7) 0.050(3) Uani d U P D 0.397(6) C 2
H H51C 0.457316 0.039256 0.888652 0.06 Uiso calc U P R 0.397(6) C 2
H H51D 0.500472 0.062971 0.84075 0.06 Uiso calc U P R 0.397(6) C 2
C C52A 0.4231(10) -0.0233(8) 0.8331(6) 0.051(3) Uani d U P D 0.397(6) C 2
H H52C 0.414375 -0.017271 0.799243 0.061 Uiso calc U P R 0.397(6) C 2
H H52D 0.468655 -0.058115 0.837866 0.061 Uiso calc U P R 0.397(6) C 2
C C53A 0.3026(11) -0.0990(8) 0.8299(6) 0.056(3) Uani d U P D 0.397(6) C 2
H H53C 0.266685 -0.125619 0.85186 0.067 Uiso calc U P R 0.397(6) C 2
H H53D 0.34248 -0.132439 0.815324 0.067 Uiso calc U P R 0.397(6) C 2
C C54A 0.2481(12) -0.0662(10) 0.7926(6) 0.059(3) Uani d U P D 0.397(6) C 2
H H54C 0.283802 -0.038615 0.771058 0.07 Uiso calc U P R 0.397(6) C 2
H H54D 0.220147 -0.103773 0.774389 0.07 Uiso calc U P R 0.397(6) C 2
O O5A 0.1854(9) -0.0211(8) 0.8129(6) 0.051(3) Uani d U P D 0.397(6) C 2
O O6A 0.2247(9) 0.1223(8) 0.8062(6) 0.049(3) Uani d U P D 0.397(6) C 2
O O7A 0.3837(9) 0.0973(7) 0.8485(5) 0.047(3) Uani d U P D 0.397(6) C 2
O O8A 0.3478(9) -0.0474(8) 0.8543(6) 0.049(3) Uani d U P D 0.397(6) C 2
C C55 0.3350(7) 0.4875(6) 0.7115(4) 0.067(3) Uani d U P D 0.730(5) D 1
H H55A 0.390659 0.499565 0.698295 0.08 Uiso calc U P R 0.730(5) D 1
H H55B 0.343603 0.450147 0.735066 0.08 Uiso calc U P R 0.730(5) D 1
C C56 0.2991(7) 0.5516(5) 0.7353(3) 0.063(2) Uani d U P D 0.730(5) D 1
H H56A 0.244974 0.539599 0.750444 0.076 Uiso calc U P R 0.730(5) D 1
H H56B 0.338497 0.568284 0.759659 0.076 Uiso calc U P R 0.730(5) D 1
C C57 0.2257(6) 0.6557(5) 0.7153(4) 0.056(2) Uani d U P D 0.730(5) D 1
H H57A 0.234838 0.699854 0.697751 0.067 Uiso calc U P R 0.730(5) D 1
H H57B 0.233451 0.666213 0.748816 0.067 Uiso calc U P R 0.730(5) D 1
C C58 0.1370(5) 0.6310(5) 0.7074(3) 0.047(2) Uani d U P D 0.730(5) D 1
H H58A 0.126836 0.587087 0.725065 0.056 Uiso calc U P R 0.730(5) D 1
H H58B 0.096755 0.667018 0.718506 0.056 Uiso calc U P R 0.730(5) D 1
C C59 0.0504(6) 0.5830(5) 0.6467(4) 0.053(2) Uani d U P D 0.730(5) D 1
H H59A 0.041199 0.587795 0.612718 0.064 Uiso calc U P R 0.730(5) D 1
H H59B 0.001983 0.604862 0.662836 0.064 Uiso calc U P R 0.730(5) D 1
C C60 0.0547(6) 0.5061(5) 0.6592(4) 0.052(2) Uani d U P D 0.730(5) D 1
H H60A 0.065192 0.500278 0.692968 0.062 Uiso calc U P R 0.730(5) D 1
H H60B 0.001107 0.482335 0.651272 0.062 Uiso calc U P R 0.730(5) D 1
C C61 0.1526(7) 0.4125(5) 0.6498(3) 0.056(2) Uani d U P D 0.730(5) D 1
H H61A 0.182551 0.387633 0.624428 0.067 Uiso calc U P R 0.730(5) D 1
H H61B 0.104284 0.382991 0.659387 0.067 Uiso calc U P R 0.730(5) D 1
C C62 0.2116(6) 0.4215(5) 0.6907(3) 0.054(2) Uani d U P D 0.730(5) D 1
H H62A 0.182432 0.446476 0.71634 0.065 Uiso calc U P R 0.730(5) D 1
H H62B 0.229802 0.374972 0.702371 0.065 Uiso calc U P R 0.730(5) D 1
O O9 0.2832(5) 0.4613(4) 0.6758(3) 0.0597(19) Uani d U P D 0.730(5) D 1
O O10 0.2861(4) 0.6059(4) 0.7014(2) 0.0518(17) Uani d U P D 0.730(5) D 1
O O11 0.1250(4) 0.6188(3) 0.6592(2) 0.0463(16) Uani d U P D 0.730(5) D 1
O O12 0.1224(4) 0.4769(3) 0.6329(2) 0.0487(17) Uani d U P D 0.730(5) D 1
C C55A 0.2901(18) 0.4494(11) 0.7115(7) 0.062(4) Uani d U P D 0.270(5) D 2
H H55C 0.315724 0.404613 0.721888 0.074 Uiso calc U P R 0.270(5) D 2
H H55D 0.240706 0.458882 0.731552 0.074 Uiso calc U P R 0.270(5) D 2
C C56A 0.3534(14) 0.5080(10) 0.7173(11) 0.065(4) Uani d U P D 0.270(5) D 2
H H56C 0.367578 0.513396 0.750729 0.078 Uiso calc U P R 0.270(5) D 2
H H56D 0.405697 0.49613 0.700319 0.078 Uiso calc U P R 0.270(5) D 2
C C57A 0.2703(15) 0.6087(13) 0.7329(7) 0.058(3) Uani d U P D 0.270(5) D 2
H H57C 0.307404 0.630913 0.756414 0.069 Uiso calc U P R 0.270(5) D 2
H H57D 0.233142 0.575009 0.749253 0.069 Uiso calc U P R 0.270(5) D 2
C C58A 0.2174(15) 0.6645(11) 0.7099(11) 0.053(4) Uani d U P D 0.270(5) D 2
H H58C 0.183818 0.689433 0.733787 0.064 Uiso calc U P R 0.270(5) D 2
H H58D 0.254475 0.699236 0.694477 0.064 Uiso calc U P R 0.270(5) D 2
C C59A 0.0891(13) 0.6022(12) 0.6952(7) 0.050(3) Uani d U P D 0.270(5) D 2
H H59C 0.048669 0.639317 0.704262 0.061 Uiso calc U P R 0.270(5) D 2
H H59D 0.104487 0.57564 0.723573 0.061 Uiso calc U P R 0.270(5) D 2
C C60A 0.0475(11) 0.5534(11) 0.6613(9) 0.052(3) Uani d U P D 0.270(5) D 2
H H60C 0.001174 0.528242 0.677221 0.063 Uiso calc U P R 0.270(5) D 2
H H60D 0.02268 0.581241 0.635616 0.063 Uiso calc U P R 0.270(5) D 2
C C61A 0.1112(13) 0.4444(11) 0.6726(9) 0.057(3) Uani d U P D 0.270(5) D 2
H H61C 0.060217 0.414852 0.669836 0.068 Uiso calc U P R 0.270(5) D 2
H H61D 0.115728 0.46076 0.705203 0.068 Uiso calc U P R 0.270(5) D 2
C C62A 0.1881(12) 0.4017(10) 0.6600(10) 0.054(3) Uani d U P D 0.270(5) D 2
H H62C 0.191628 0.360105 0.680667 0.064 Uiso calc U P R 0.270(5) D 2
H H62D 0.182926 0.384725 0.627526 0.064 Uiso calc U P R 0.270(5) D 2
O O9A 0.2631(10) 0.4424(8) 0.6645(7) 0.056(3) Uani d U P D 0.270(5) D 2
O O10A 0.3203(10) 0.5720(8) 0.7001(6) 0.057(3) Uani d U P D 0.270(5) D 2
O O11A 0.1626(9) 0.6342(7) 0.6765(6) 0.045(3) Uani d U P D 0.270(5) D 2
O O12A 0.1043(10) 0.5034(8) 0.6423(6) 0.054(3) Uani d U P D 0.270(5) D 2
C C63 0.2186(7) 0.6698(6) 0.5116(5) 0.046(3) Uani d U P D 0.576(5) D 1
H H63A 0.231704 0.702771 0.485926 0.055 Uiso calc U P R 0.576(5) D 1
H H63B 0.174496 0.69173 0.531155 0.055 Uiso calc U P R 0.576(5) D 1
C C64 0.1846(7) 0.6029(6) 0.4913(4) 0.049(2) Uani d U P D 0.576(5) D 1
H H64A 0.133591 0.612996 0.472598 0.059 Uiso calc U P R 0.576(5) D 1
H H64B 0.227142 0.581189 0.470612 0.059 Uiso calc U P R 0.576(5) D 1
C C65 0.1549(7) 0.4854(6) 0.5155(6) 0.047(3) Uani d U P D 0.576(5) D 1
H H65A 0.122051 0.482987 0.48618 0.057 Uiso calc U P R 0.576(5) D 1
H H65B 0.122534 0.460417 0.539859 0.057 Uiso calc U P R 0.576(5) D 1
C C66 0.2382(6) 0.4485(6) 0.5084(3) 0.043(2) Uani d U P D 0.576(5) D 1
H H66A 0.228959 0.399813 0.497422 0.052 Uiso calc U P R 0.576(5) D 1
H H66B 0.272426 0.473772 0.484966 0.052 Uiso calc U P R 0.576(5) D 1
C C67 0.3678(6) 0.4318(6) 0.5500(5) 0.039(2) Uani d U P D 0.576(5) D 1
H H67A 0.376214 0.391136 0.528963 0.047 Uiso calc U P R 0.576(5) D 1
H H67B 0.38816 0.418351 0.581326 0.047 Uiso calc U P R 0.576(5) D 1
C C68 0.4188(6) 0.4935(5) 0.5323(3) 0.036(2) Uani d U P D 0.576(5) D 1
H H68A 0.479002 0.480361 0.530597 0.043 Uiso calc U P R 0.576(5) D 1
H H68B 0.399665 0.506575 0.5007 0.043 Uiso calc U P R 0.576(5) D 1
C C69 0.4332(7) 0.6160(5) 0.5433(5) 0.040(2) Uani d U P D 0.576(5) D 1
H H69A 0.48542 0.60899 0.525028 0.048 Uiso calc U P R 0.576(5) D 1
H H69B 0.44587 0.649575 0.568672 0.048 Uiso calc U P R 0.576(5) D 1
C C70 0.3665(6) 0.6468(6) 0.5122(3) 0.044(2) Uani d U P D 0.576(5) D 1
H H70A 0.387077 0.691265 0.498369 0.052 Uiso calc U P R 0.576(5) D 1
H H70B 0.353612 0.613706 0.486573 0.052 Uiso calc U P R 0.576(5) D 1
O O13 0.2921(5) 0.6599(5) 0.5390(3) 0.045(2) Uani d U P D 0.576(5) D 1
O O14 0.1644(5) 0.5562(5) 0.5285(3) 0.046(2) Uani d U P D 0.576(5) D 1
O O15 0.2801(5) 0.4482(4) 0.5524(3) 0.0381(18) Uani d U P D 0.576(5) D 1
O O16 0.4085(5) 0.5511(4) 0.5629(3) 0.0323(18) Uani d U P D 0.576(5) D 1
C C63A 0.2917(8) 0.6698(9) 0.5027(4) 0.047(3) Uani d U P D 0.424(5) D 2
H H63C 0.313732 0.635031 0.480191 0.057 Uiso calc U P R 0.424(5) D 2
H H63D 0.30595 0.717372 0.491109 0.057 Uiso calc U P R 0.424(5) D 2
C C64A 0.1972(9) 0.6626(8) 0.5061(8) 0.046(3) Uani d U P D 0.424(5) D 2
H H64C 0.174633 0.700404 0.52624 0.055 Uiso calc U P R 0.424(5) D 2
H H64D 0.172165 0.66812 0.474741 0.055 Uiso calc U P R 0.424(5) D 2
C C65A 0.1760(10) 0.5420(6) 0.4909(4) 0.044(3) Uani d U P D 0.424(5) D 2
H H65C 0.228814 0.54545 0.47269 0.053 Uiso calc U P R 0.424(5) D 2
H H65D 0.128176 0.547707 0.469129 0.053 Uiso calc U P R 0.424(5) D 2
C C66A 0.1711(10) 0.4706(8) 0.5139(7) 0.047(3) Uani d U P D 0.424(5) D 2
H H66C 0.117723 0.466603 0.531496 0.056 Uiso calc U P R 0.424(5) D 2
H H66D 0.171826 0.433398 0.489787 0.056 Uiso calc U P R 0.424(5) D 2
C C67A 0.3162(7) 0.4387(9) 0.5230(5) 0.042(3) Uani d U P D 0.424(5) D 2
H H67C 0.325314 0.465152 0.493791 0.05 Uiso calc U P R 0.424(5) D 2
H H67D 0.311904 0.388135 0.515241 0.05 Uiso calc U P R 0.424(5) D 2
C C68A 0.3894(9) 0.4504(7) 0.5555(6) 0.039(3) Uani d U P D 0.424(5) D 2
H H68C 0.381767 0.421375 0.583837 0.047 Uiso calc U P R 0.424(5) D 2
H H68D 0.44203 0.435181 0.540071 0.047 Uiso calc U P R 0.424(5) D 2
C C69A 0.4330(10) 0.5649(6) 0.5338(5) 0.042(3) Uani d U P D 0.424(5) D 2
H H69C 0.407932 0.553612 0.50313 0.05 Uiso calc U P R 0.424(5) D 2
H H69D 0.494317 0.556091 0.532063 0.05 Uiso calc U P R 0.424(5) D 2
C C70A 0.4169(8) 0.6410(7) 0.5456(6) 0.040(3) Uani d U P D 0.424(5) D 2
H H70C 0.44223 0.651355 0.576365 0.048 Uiso calc U P R 0.424(5) D 2
H H70D 0.445468 0.670948 0.522252 0.048 Uiso calc U P R 0.424(5) D 2
O O13A 0.3303(6) 0.6591(6) 0.5469(4) 0.040(2) Uani d U P D 0.424(5) D 2
O O14A 0.1739(7) 0.5964(6) 0.5247(4) 0.044(2) Uani d U P D 0.424(5) D 2
O O15A 0.2401(6) 0.4615(6) 0.5445(4) 0.039(2) Uani d U P D 0.424(5) D 2
O O16A 0.3967(7) 0.5220(5) 0.5685(4) 0.038(2) Uani d U P D 0.424(5) D 2
C C36 0.6466(4) 0.5570(4) 0.3608(2) 0.0456(17) Uani d U . . 1.0 . .
H H36A 0.635775 0.540001 0.392442 0.068 Uiso calc U . R 1.0 . .
H H36B 0.70513 0.572901 0.358395 0.068 Uiso calc U . R 1.0 . .
H H36C 0.63681 0.518856 0.338499 0.068 Uiso calc U . R 1.0 . .
C C37 0.5937(6) 0.7008(4) 0.3930(3) 0.064(2) Uani d U . . 1.0 . .
H H37A 0.570651 0.745869 0.382439 0.097 Uiso calc U . R 1.0 . .
H H37B 0.654452 0.705672 0.398186 0.097 Uiso calc U . R 1.0 . .
H H37C 0.5663 0.686957 0.422154 0.097 Uiso calc U . R 1.0 . .
C C38 0.6117(6) 0.6718(4) 0.2908(3) 0.063(2) Uani d U . . 1.0 . .
H H38A 0.59606 0.640911 0.264864 0.094 Uiso calc U . R 1.0 . .
H H38B 0.673037 0.677185 0.29161 0.094 Uiso calc U . R 1.0 . .
H H38C 0.585385 0.717934 0.286487 0.094 Uiso calc U . R 1.0 . .
Si Si4 0.57428(11) 0.63191(9) 0.34747(6) 0.0332(4) Uani d U . D 1.0 . .
K K1 0.23742(9) 0.04882(8) 0.89127(4) 0.0380(3) Uani d . . . 1.0 . .
K K2 0.25527(9) 0.56450(7) 0.60954(4) 0.0378(3) 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
N2 Al1 N1 . . 110.6(3) ?
N2 Al1 C13 . . 120.1(3) ?
N1 Al1 C13 . . 91.1(3) ?
N2 Al1 H1 . . 105.8 ?
N1 Al1 H1 . . 116.0 ?
C13 Al1 H1 . . 113.2 ?
N1 C1 C6 . . 112.3(5) ?
N1 C1 C10 . . 108.3(5) ?
C6 C1 C10 . . 108.2(6) ?
N1 C1 C2 . . 113.1(5) ?
C6 C1 C2 . . 108.4(5) ?
C10 C1 C2 . . 106.3(5) ?
C3 C2 C1 . . 111.4(6) ?
C3 C2 H2A . . 109.4 ?
C1 C2 H2A . . 109.4 ?
C3 C2 H2B . . 109.4 ?
C1 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
C4 C3 C9 . . 109.7(6) ?
C4 C3 C2 . . 109.0(6) ?
C9 C3 C2 . . 110.2(6) ?
C4 C3 H3 . . 109.3 ?
C9 C3 H3 . . 109.3 ?
C2 C3 H3 . . 109.3 ?
C3 C4 C5 . . 109.1(5) ?
C3 C4 H4A . . 109.9 ?
C5 C4 H4A . . 109.9 ?
C3 C4 H4B . . 109.9 ?
C5 C4 H4B . . 109.9 ?
H4A C4 H4B . . 108.3 ?
C4 C5 C6 . . 109.7(6) ?
C4 C5 C7 . . 109.1(5) ?
C6 C5 C7 . . 109.6(6) ?
C4 C5 H5 . . 109.5 ?
C6 C5 H5 . . 109.5 ?
C7 C5 H5 . . 109.5 ?
C5 C6 C1 . . 111.0(5) ?
C5 C6 H6A . . 109.4 ?
C1 C6 H6A . . 109.4 ?
C5 C6 H6B . . 109.4 ?
C1 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
C8 C7 C5 . . 109.5(6) ?
C8 C7 H7A . . 109.8 ?
C5 C7 H7A . . 109.8 ?
C8 C7 H7B . . 109.8 ?
C5 C7 H7B . . 109.8 ?
H7A C7 H7B . . 108.2 ?
C9 C8 C10 . . 110.6(6) ?
C9 C8 C7 . . 107.8(6) ?
C10 C8 C7 . . 109.8(6) ?
C9 C8 H8 . . 109.6 ?
C10 C8 H8 . . 109.6 ?
C7 C8 H8 . . 109.6 ?
C8 C9 C3 . . 109.1(6) ?
C8 C9 H9A . . 109.9 ?
C3 C9 H9A . . 109.9 ?
C8 C9 H9B . . 109.9 ?
C3 C9 H9B . . 109.9 ?
H9A C9 H9B . . 108.3 ?
C8 C10 C1 . . 111.9(5) ?
C8 C10 H10A . . 109.2 ?
C1 C10 H10A . . 109.2 ?
C8 C10 H10B . . 109.2 ?
C1 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
C12 C11 N1 . . 120.8(7) ?
C12 C11 H11 . . 119.6 ?
N1 C11 H11 . . 119.6 ?
C11 C12 C13 . . 120.2(6) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
C12 C13 Si2 . . 109.4(7) ?
C12 C13 Si1 . . 105.1(5) ?
Si2 C13 Si1 . . 127.7(7) ?
C12 C13 Si2A . . 116.2(6) ?
Si1 C13 Si2A . . 114.5(6) ?
C12 C13 Al1 . . 97.1(5) ?
Si2 C13 Al1 . . 106.5(5) ?
Si1 C13 Al1 . . 106.8(3) ?
Si2A C13 Al1 . . 115.2(5) ?
Si1 C14 H14A . . 109.5 ?
Si1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Si1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Si1 C15 H15A . . 109.5 ?
Si1 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si1 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Si1 C16 H16A . . 109.5 ?
Si1 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Si1 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 Si1 C14 . . 113.0(4) ?
C13 Si1 C16 . . 112.5(4) ?
C14 Si1 C16 . . 107.1(4) ?
C13 Si1 C15 . . 110.8(4) ?
C14 Si1 C15 . . 105.4(4) ?
C16 Si1 C15 . . 107.7(5) ?
C13 Si2 C19 . . 110.5(9) ?
C13 Si2 C18 . . 113.2(16) ?
C19 Si2 C18 . . 107.6(11) ?
C13 Si2 C17 . . 112.9(9) ?
C19 Si2 C17 . . 106.7(9) ?
C18 Si2 C17 . . 105.5(10) ?
Si2 C17 H17A . . 109.5 ?
Si2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Si2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
Si2 C18 H18A . . 109.5 ?
Si2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Si2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
Si2 C19 H19A . . 109.5 ?
Si2 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
Si2 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18A Si2A C13 . . 111.0(13) ?
C18A Si2A C19A . . 106.9(9) ?
C13 Si2A C19A . . 117.2(8) ?
C18A Si2A C17A . . 106.1(9) ?
C13 Si2A C17A . . 110.2(8) ?
C19A Si2A C17A . . 104.8(9) ?
Si2A C17A H17D . . 109.5 ?
Si2A C17A H17E . . 109.5 ?
H17D C17A H17E . . 109.5 ?
Si2A C17A H17F . . 109.5 ?
H17D C17A H17F . . 109.5 ?
H17E C17A H17F . . 109.5 ?
Si2A C18A H18D . . 109.5 ?
Si2A C18A H18E . . 109.5 ?
H18D C18A H18E . . 109.5 ?
Si2A C18A H18F . . 109.5 ?
H18D C18A H18F . . 109.5 ?
H18E C18A H18F . . 109.5 ?
Si2A C19A H19D . . 109.5 ?
Si2A C19A H19E . . 109.5 ?
H19D C19A H19E . . 109.5 ?
Si2A C19A H19F . . 109.5 ?
H19D C19A H19F . . 109.5 ?
H19E C19A H19F . . 109.5 ?
C11 N1 C1 . . 119.5(6) ?
C11 N1 Al1 . . 109.0(5) ?
C1 N1 Al1 . . 131.4(4) ?
Al1 N2 H2N1 . . 121.3 ?
Al1 N2 H2N2 . . 118.0 ?
H2N1 N2 H2N2 . . 99.3 ?
N4 Al2 N3 . . 112.5(3) ?
N4 Al2 C32 . . 118.5(3) ?
N3 Al2 C32 . . 90.8(3) ?
N4 Al2 H2 . . 109.4 ?
N3 Al2 H2 . . 110.0 ?
C32 Al2 H2 . . 114.3 ?
N3 C20 C21 . . 110.3(6) ?
N3 C20 C25 . . 112.6(6) ?
C21 C20 C25 . . 109.6(7) ?
N3 C20 C29 . . 111.6(6) ?
C21 C20 C29 . . 106.1(7) ?
C25 C20 C29 . . 106.3(7) ?
C20 C21 C22 . . 112.2(7) ?
C20 C21 H21A . . 109.2 ?
C22 C21 H21A . . 109.2 ?
C20 C21 H21B . . 109.2 ?
C22 C21 H21B . . 109.2 ?
H21A C21 H21B . . 107.9 ?
C28 C22 C23 . . 111.8(8) ?
C28 C22 C21 . . 109.8(8) ?
C23 C22 C21 . . 107.8(8) ?
C28 C22 H22 . . 109.1 ?
C23 C22 H22 . . 109.1 ?
C21 C22 H22 . . 109.1 ?
C24 C23 C22 . . 109.0(7) ?
C24 C23 H23A . . 109.9 ?
C22 C23 H23A . . 109.9 ?
C24 C23 H23B . . 109.9 ?
C22 C23 H23B . . 109.9 ?
H23A C23 H23B . . 108.3 ?
C26 C24 C23 . . 108.2(8) ?
C26 C24 C25 . . 108.1(8) ?
C23 C24 C25 . . 111.0(8) ?
C26 C24 H24 . . 109.8 ?
C23 C24 H24 . . 109.8 ?
C25 C24 H24 . . 109.8 ?
C20 C25 C24 . . 111.2(7) ?
C20 C25 H25A . . 109.4 ?
C24 C25 H25A . . 109.4 ?
C20 C25 H25B . . 109.4 ?
C24 C25 H25B . . 109.4 ?
H25A C25 H25B . . 108.0 ?
C24 C26 C27 . . 111.0(7) ?
C24 C26 H26A . . 109.4 ?
C27 C26 H26A . . 109.4 ?
C24 C26 H26B . . 109.4 ?
C27 C26 H26B . . 109.4 ?
H26A C26 H26B . . 108.0 ?
C28 C27 C29 . . 109.9(7) ?
C28 C27 C26 . . 108.3(8) ?
C29 C27 C26 . . 109.1(7) ?
C28 C27 H27 . . 109.8 ?
C29 C27 H27 . . 109.8 ?
C26 C27 H27 . . 109.8 ?
C22 C28 C27 . . 108.2(7) ?
C22 C28 H28A . . 110.1 ?
C27 C28 H28A . . 110.1 ?
C22 C28 H28B . . 110.1 ?
C27 C28 H28B . . 110.1 ?
H28A C28 H28B . . 108.4 ?
C27 C29 C20 . . 112.4(7) ?
C27 C29 H29A . . 109.1 ?
C20 C29 H29A . . 109.1 ?
C27 C29 H29B . . 109.1 ?
C20 C29 H29B . . 109.1 ?
H29A C29 H29B . . 107.9 ?
C31 C30 N3 . . 121.0(8) ?
C31 C30 H30 . . 119.5 ?
N3 C30 H30 . . 119.5 ?
C30 C31 C32 . . 117.3(7) ?
C30 C31 H31 . . 121.3 ?
C32 C31 H31 . . 121.3 ?
C31 C32 Si3 . . 111.3(5) ?
C31 C32 Si4 . . 105.0(5) ?
Si3 C32 Si4 . . 119.1(4) ?
C31 C32 Al2 . . 101.0(5) ?
Si3 C32 Al2 . . 112.8(4) ?
Si4 C32 Al2 . . 105.8(3) ?
Si3 C33 H33A . . 109.5 ?
Si3 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
Si3 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
Si3 C34 H34A . . 109.5 ?
Si3 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
Si3 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
Si3 C35 H35A . . 109.5 ?
Si3 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
Si3 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C32 Si3 C35 . . 110.2(4) ?
C32 Si3 C33 . . 112.3(4) ?
C35 Si3 C33 . . 108.3(5) ?
C32 Si3 C34 . . 112.5(4) ?
C35 Si3 C34 . . 106.5(5) ?
C33 Si3 C34 . . 106.7(5) ?
C30 N3 C20 . . 119.0(6) ?
C30 N3 Al2 . . 109.2(5) ?
C20 N3 Al2 . . 131.7(5) ?
Al2 N4 H4C . . 123.2 ?
Al2 N4 H4D . . 123.5 ?
H4C N4 H4D . . 105.0 ?
N4A Al2A N3A . . 111.1(7) ?
N4A Al2A C32A . . 116.2(6) ?
N3A Al2A C32A . . 89.8(5) ?
N4A Al2A H2C . . 120.3 ?
N3A Al2A H2C . . 108.6 ?
C32A Al2A H2C . . 106.6 ?
N3A C20A C25A . . 111.4(11) ?
N3A C20A C21A . . 110.6(11) ?
C25A C20A C21A . . 109.1(12) ?
N3A C20A C29A . . 111.4(11) ?
C25A C20A C29A . . 108.6(12) ?
C21A C20A C29A . . 105.5(11) ?
C22A C21A C20A . . 111.6(10) ?
C22A C21A H21C . . 109.3 ?
C20A C21A H21C . . 109.3 ?
C22A C21A H21D . . 109.3 ?
C20A C21A H21D . . 109.3 ?
H21C C21A H21D . . 108.0 ?
C28A C22A C23A . . 110.1(12) ?
C28A C22A C21A . . 109.6(12) ?
C23A C22A C21A . . 109.5(12) ?
C28A C22A H22A . . 109.2 ?
C23A C22A H22A . . 109.2 ?
C21A C22A H22A . . 109.2 ?
C22A C23A C24A . . 109.2(11) ?
C22A C23A H23C . . 109.8 ?
C24A C23A H23C . . 109.8 ?
C22A C23A H23D . . 109.8 ?
C24A C23A H23D . . 109.8 ?
H23C C23A H23D . . 108.3 ?
C26A C24A C23A . . 108.5(12) ?
C26A C24A C25A . . 109.4(13) ?
C23A C24A C25A . . 109.5(13) ?
C26A C24A H24A . . 109.8 ?
C23A C24A H24A . . 109.8 ?
C25A C24A H24A . . 109.8 ?
C20A C25A C24A . . 110.6(10) ?
C20A C25A H25C . . 109.5 ?
C24A C25A H25C . . 109.5 ?
C20A C25A H25D . . 109.5 ?
C24A C25A H25D . . 109.5 ?
H25C C25A H25D . . 108.1 ?
C27A C26A C24A . . 111.3(11) ?
C27A C26A H26C . . 109.4 ?
C24A C26A H26C . . 109.4 ?
C27A C26A H26D . . 109.4 ?
C24A C26A H26D . . 109.4 ?
H26C C26A H26D . . 108.0 ?
C28A C27A C26A . . 108.9(12) ?
C28A C27A C29A . . 110.2(13) ?
C26A C27A C29A . . 107.5(12) ?
C28A C27A H27A . . 110.1 ?
C26A C27A H27A . . 110.1 ?
C29A C27A H27A . . 110.1 ?
C27A C28A C22A . . 108.8(11) ?
C27A C28A H28C . . 109.9 ?
C22A C28A H28C . . 109.9 ?
C27A C28A H28D . . 109.9 ?
C22A C28A H28D . . 109.9 ?
H28C C28A H28D . . 108.3 ?
C20A C29A C27A . . 112.4(10) ?
C20A C29A H29C . . 109.1 ?
C27A C29A H29C . . 109.1 ?
C20A C29A H29D . . 109.1 ?
C27A C29A H29D . . 109.1 ?
H29C C29A H29D . . 107.9 ?
C31A C30A N3A . . 119.8(12) ?
C31A C30A H30A . . 120.1 ?
N3A C30A H30A . . 120.1 ?
C30A C31A C32A . . 116.9(12) ?
C30A C31A H31A . . 121.6 ?
C32A C31A H31A . . 121.6 ?
C31A C32A Si3A . . 111.4(9) ?
C31A C32A Si4 . . 106.9(10) ?
Si3A C32A Si4 . . 114.5(6) ?
C31A C32A Al2A . . 101.8(8) ?
Si3A C32A Al2A . . 111.6(6) ?
Si4 C32A Al2A . . 109.9(6) ?
Si3A C33A H33D . . 109.5 ?
Si3A C33A H33E . . 109.5 ?
H33D C33A H33E . . 109.5 ?
Si3A C33A H33F . . 109.5 ?
H33D C33A H33F . . 109.5 ?
H33E C33A H33F . . 109.5 ?
Si3A C34A H34D . . 109.5 ?
Si3A C34A H34E . . 109.5 ?
H34D C34A H34E . . 109.5 ?
Si3A C34A H34F . . 109.5 ?
H34D C34A H34F . . 109.5 ?
H34E C34A H34F . . 109.5 ?
Si3A C35A H35D . . 109.5 ?
Si3A C35A H35E . . 109.5 ?
H35D C35A H35E . . 109.5 ?
Si3A C35A H35F . . 109.5 ?
H35D C35A H35F . . 109.5 ?
H35E C35A H35F . . 109.5 ?
C32A Si3A C35A . . 109.8(8) ?
C32A Si3A C33A . . 112.3(10) ?
C35A Si3A C33A . . 108.4(11) ?
C32A Si3A C34A . . 112.2(8) ?
C35A Si3A C34A . . 106.6(10) ?
C33A Si3A C34A . . 107.2(10) ?
C30A N3A C20A . . 120.9(10) ?
C30A N3A Al2A . . 110.6(8) ?
C20A N3A Al2A . . 128.5(9) ?
Al2A N4A H4N1 . . 124.4 ?
Al2A N4A H4N2 . . 126.0 ?
H4N1 N4A H4N2 . . 109.2 ?
O1 C39 C40 . . 112.0(6) ?
O1 C39 H39A . . 109.2 ?
C40 C39 H39A . . 109.2 ?
O1 C39 H39B . . 109.2 ?
C40 C39 H39B . . 109.2 ?
H39A C39 H39B . . 107.9 ?
O2 C40 C39 . . 108.7(6) ?
O2 C40 H40A . . 110.0 ?
C39 C40 H40A . . 110.0 ?
O2 C40 H40B . . 110.0 ?
C39 C40 H40B . . 110.0 ?
H40A C40 H40B . . 108.3 ?
O2 C41 C42 . . 113.1(6) ?
O2 C41 H41A . . 109.0 ?
C42 C41 H41A . . 109.0 ?
O2 C41 H41B . . 109.0 ?
C42 C41 H41B . . 109.0 ?
H41A C41 H41B . . 107.8 ?
O3 C42 C41 . . 107.3(5) ?
O3 C42 H42A . . 110.2 ?
C41 C42 H42A . . 110.2 ?
O3 C42 H42B . . 110.2 ?
C41 C42 H42B . . 110.2 ?
H42A C42 H42B . . 108.5 ?
O3 C43 C44 . . 111.8(5) ?
O3 C43 H43A . . 109.2 ?
C44 C43 H43A . . 109.2 ?
O3 C43 H43B . . 109.2 ?
C44 C43 H43B . . 109.2 ?
H43A C43 H43B . . 107.9 ?
O4 C44 C43 . . 109.5(5) ?
O4 C44 H44A . . 109.8 ?
C43 C44 H44A . . 109.8 ?
O4 C44 H44B . . 109.8 ?
C43 C44 H44B . . 109.8 ?
H44A C44 H44B . . 108.2 ?
O4 C45 C46 . . 112.1(5) ?
O4 C45 H45A . . 109.2 ?
C46 C45 H45A . . 109.2 ?
O4 C45 H45B . . 109.2 ?
C46 C45 H45B . . 109.2 ?
H45A C45 H45B . . 107.9 ?
O1 C46 C45 . . 108.3(5) ?
O1 C46 H46A . . 110.0 ?
C45 C46 H46A . . 110.0 ?
O1 C46 H46B . . 110.0 ?
C45 C46 H46B . . 110.0 ?
H46A C46 H46B . . 108.4 ?
C46 O1 C39 . . 113.6(5) ?
C46 O1 K1 . . 115.4(4) ?
C39 O1 K1 . . 111.1(4) ?
C41 O2 C40 . . 114.1(5) ?
C41 O2 K1 . . 109.2(4) ?
C40 O2 K1 . . 118.5(4) ?
C42 O3 C43 . . 114.0(5) ?
C42 O3 K1 . . 117.3(4) ?
C43 O3 K1 . . 108.5(3) ?
C44 O4 C45 . . 113.7(5) ?
C44 O4 K1 . . 118.2(3) ?
C45 O4 K1 . . 109.0(4) ?
O5 C47 C48 . . 110.6(9) ?
O5 C47 H47A . . 109.5 ?
C48 C47 H47A . . 109.5 ?
O5 C47 H47B . . 109.5 ?
C48 C47 H47B . . 109.5 ?
H47A C47 H47B . . 108.1 ?
O6 C48 C47 . . 110.8(9) ?
O6 C48 H48A . . 109.5 ?
C47 C48 H48A . . 109.5 ?
O6 C48 H48B . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 108.1 ?
O6 C49 C50 . . 109.9(9) ?
O6 C49 H49A . . 109.7 ?
C50 C49 H49A . . 109.7 ?
O6 C49 H49B . . 109.7 ?
C50 C49 H49B . . 109.7 ?
H49A C49 H49B . . 108.2 ?
O7 C50 C49 . . 108.5(9) ?
O7 C50 H50A . . 110.0 ?
C49 C50 H50A . . 110.0 ?
O7 C50 H50B . . 110.0 ?
C49 C50 H50B . . 110.0 ?
H50A C50 H50B . . 108.4 ?
O7 C51 C52 . . 108.8(8) ?
O7 C51 H51A . . 109.9 ?
C52 C51 H51A . . 109.9 ?
O7 C51 H51B . . 109.9 ?
C52 C51 H51B . . 109.9 ?
H51A C51 H51B . . 108.3 ?
O8 C52 C51 . . 113.7(8) ?
O8 C52 H52A . . 108.8 ?
C51 C52 H52A . . 108.8 ?
O8 C52 H52B . . 108.8 ?
C51 C52 H52B . . 108.8 ?
H52A C52 H52B . . 107.7 ?
O8 C53 C54 . . 108.4(8) ?
O8 C53 H53A . . 110.0 ?
C54 C53 H53A . . 110.0 ?
O8 C53 H53B . . 110.0 ?
C54 C53 H53B . . 110.0 ?
H53A C53 H53B . . 108.4 ?
O5 C54 C53 . . 112.5(8) ?
O5 C54 H54A . . 109.1 ?
C53 C54 H54A . . 109.1 ?
O5 C54 H54B . . 109.1 ?
C53 C54 H54B . . 109.1 ?
H54A C54 H54B . . 107.8 ?
C54 O5 C47 . . 113.2(9) ?
C54 O5 K1 . . 108.2(6) ?
C47 O5 K1 . . 118.3(6) ?
C48 O6 C49 . . 113.0(10) ?
C48 O6 K1 . . 113.8(8) ?
C49 O6 K1 . . 115.3(6) ?
C51 O7 C50 . . 114.4(10) ?
C51 O7 K1 . . 119.7(6) ?
C50 O7 K1 . . 113.1(7) ?
C52 O8 C53 . . 113.5(9) ?
C52 O8 K1 . . 108.4(7) ?
C53 O8 K1 . . 116.6(6) ?
O5A C47A C48A . . 112.4(11) ?
O5A C47A H47C . . 109.1 ?
C48A C47A H47C . . 109.1 ?
O5A C47A H47D . . 109.1 ?
C48A C47A H47D . . 109.1 ?
H47C C47A H47D . . 107.8 ?
O6A C48A C47A . . 108.8(11) ?
O6A C48A H48C . . 109.9 ?
C47A C48A H48C . . 109.9 ?
O6A C48A H48D . . 109.9 ?
C47A C48A H48D . . 109.9 ?
H48C C48A H48D . . 108.3 ?
O6A C49A C50A . . 111.5(11) ?
O6A C49A H49C . . 109.3 ?
C50A C49A H49C . . 109.3 ?
O6A C49A H49D . . 109.3 ?
C50A C49A H49D . . 109.3 ?
H49C C49A H49D . . 108.0 ?
O7A C50A C49A . . 106.7(11) ?
O7A C50A H50C . . 110.4 ?
C49A C50A H50C . . 110.4 ?
O7A C50A H50D . . 110.4 ?
C49A C50A H50D . . 110.4 ?
H50C C50A H50D . . 108.6 ?
O7A C51A C52A . . 111.4(11) ?
O7A C51A H51C . . 109.3 ?
C52A C51A H51C . . 109.3 ?
O7A C51A H51D . . 109.3 ?
C52A C51A H51D . . 109.3 ?
H51C C51A H51D . . 108.0 ?
O8A C52A C51A . . 108.7(11) ?
O8A C52A H52C . . 110.0 ?
C51A C52A H52C . . 110.0 ?
O8A C52A H52D . . 110.0 ?
C51A C52A H52D . . 110.0 ?
H52C C52A H52D . . 108.3 ?
O8A C53A C54A . . 111.0(12) ?
O8A C53A H53C . . 109.4 ?
C54A C53A H53C . . 109.4 ?
O8A C53A H53D . . 109.4 ?
C54A C53A H53D . . 109.4 ?
H53C C53A H53D . . 108.0 ?
O5A C54A C53A . . 110.8(12) ?
O5A C54A H54C . . 109.5 ?
C53A C54A H54C . . 109.5 ?
O5A C54A H54D . . 109.5 ?
C53A C54A H54D . . 109.5 ?
H54C C54A H54D . . 108.1 ?
C47A O5A C54A . . 112.4(13) ?
C47A O5A K1 . . 113.5(10) ?
C54A O5A K1 . . 114.4(9) ?
C49A O6A C48A . . 112.6(13) ?
C49A O6A K1 . . 110.4(9) ?
C48A O6A K1 . . 118.5(9) ?
C51A O7A C50A . . 114.1(13) ?
C51A O7A K1 . . 108.1(10) ?
C50A O7A K1 . . 117.5(9) ?
C53A O8A C52A . . 116.3(13) ?
C53A O8A K1 . . 109.4(10) ?
C52A O8A K1 . . 119.2(9) ?
O9 C55 C56 . . 113.3(8) ?
O9 C55 H55A . . 108.9 ?
C56 C55 H55A . . 108.9 ?
O9 C55 H55B . . 108.9 ?
C56 C55 H55B . . 108.9 ?
H55A C55 H55B . . 107.7 ?
O10 C56 C55 . . 109.2(8) ?
O10 C56 H56A . . 109.8 ?
C55 C56 H56A . . 109.8 ?
O10 C56 H56B . . 109.8 ?
C55 C56 H56B . . 109.8 ?
H56A C56 H56B . . 108.3 ?
O10 C57 C58 . . 112.7(7) ?
O10 C57 K2 . . 48.2(4) ?
C58 C57 K2 . . 80.8(5) ?
O10 C57 H57A . . 109.0 ?
C58 C57 H57A . . 109.0 ?
K2 C57 H57A . . 87.6 ?
O10 C57 H57B . . 109.0 ?
C58 C57 H57B . . 109.0 ?
K2 C57 H57B . . 156.7 ?
H57A C57 H57B . . 107.8 ?
O11 C58 C57 . . 108.9(8) ?
O11 C58 H58A . . 109.9 ?
C57 C58 H58A . . 109.9 ?
O11 C58 H58B . . 109.9 ?
C57 C58 H58B . . 109.9 ?
H58A C58 H58B . . 108.3 ?
O11 C59 C60 . . 111.7(7) ?
O11 C59 K2 . . 48.3(4) ?
C60 C59 K2 . . 86.1(5) ?
O11 C59 H59A . . 109.3 ?
C60 C59 H59A . . 109.3 ?
K2 C59 H59A . . 81.0 ?
O11 C59 H59B . . 109.3 ?
C60 C59 H59B . . 109.3 ?
K2 C59 H59B . . 157.4 ?
H59A C59 H59B . . 107.9 ?
O12 C60 C59 . . 106.6(7) ?
O12 C60 H60A . . 110.4 ?
C59 C60 H60A . . 110.4 ?
O12 C60 H60B . . 110.4 ?
C59 C60 H60B . . 110.4 ?
H60A C60 H60B . . 108.6 ?
O12 C61 C62 . . 112.4(7) ?
O12 C61 H61A . . 109.1 ?
C62 C61 H61A . . 109.1 ?
O12 C61 H61B . . 109.1 ?
C62 C61 H61B . . 109.1 ?
H61A C61 H61B . . 107.8 ?
O9 C62 C61 . . 108.6(7) ?
O9 C62 H62A . . 110.0 ?
C61 C62 H62A . . 110.0 ?
O9 C62 H62B . . 110.0 ?
C61 C62 H62B . . 110.0 ?
H62A C62 H62B . . 108.3 ?
C55 O9 C62 . . 115.7(8) ?
C55 O9 K2 . . 110.1(6) ?
C62 O9 K2 . . 116.9(5) ?
C57 O10 C56 . . 113.0(8) ?
C57 O10 K2 . . 109.7(6) ?
C56 O10 K2 . . 117.6(5) ?
C59 O11 C58 . . 116.1(7) ?
C59 O11 K2 . . 108.8(5) ?
C58 O11 K2 . . 118.2(5) ?
C61 O12 C60 . . 114.5(7) ?
C61 O12 K2 . . 110.4(6) ?
C60 O12 K2 . . 117.9(5) ?
O9A C55A C56A . . 112.0(14) ?
O9A C55A H55C . . 109.2 ?
C56A C55A H55C . . 109.2 ?
O9A C55A H55D . . 109.2 ?
C56A C55A H55D . . 109.2 ?
H55C C55A H55D . . 107.9 ?
O10A C56A C55A . . 110.4(14) ?
O10A C56A H56C . . 109.6 ?
C55A C56A H56C . . 109.6 ?
O10A C56A H56D . . 109.6 ?
C55A C56A H56D . . 109.6 ?
H56C C56A H56D . . 108.1 ?
O10A C57A C58A . . 111.6(15) ?
O10A C57A H57C . . 109.3 ?
C58A C57A H57C . . 109.3 ?
O10A C57A H57D . . 109.3 ?
C58A C57A H57D . . 109.3 ?
H57C C57A H57D . . 108.0 ?
O11A C58A C57A . . 110.7(13) ?
O11A C58A H58C . . 109.5 ?
C57A C58A H58C . . 109.5 ?
O11A C58A H58D . . 109.5 ?
C57A C58A H58D . . 109.5 ?
H58C C58A H58D . . 108.1 ?
O11A C59A C60A . . 112.5(13) ?
O11A C59A H59C . . 109.1 ?
C60A C59A H59C . . 109.1 ?
O11A C59A H59D . . 109.1 ?
C60A C59A H59D . . 109.1 ?
H59C C59A H59D . . 107.8 ?
O12A C60A C59A . . 112.6(13) ?
O12A C60A H60C . . 109.1 ?
C59A C60A H60C . . 109.1 ?
O12A C60A H60D . . 109.1 ?
C59A C60A H60D . . 109.1 ?
H60C C60A H60D . . 107.8 ?
O12A C61A C62A . . 110.0(13) ?
O12A C61A H61C . . 109.7 ?
C62A C61A H61C . . 109.7 ?
O12A C61A H61D . . 109.7 ?
C62A C61A H61D . . 109.7 ?
H61C C61A H61D . . 108.2 ?
O9A C62A C61A . . 111.1(13) ?
O9A C62A H62C . . 109.4 ?
C61A C62A H62C . . 109.4 ?
O9A C62A H62D . . 109.4 ?
C61A C62A H62D . . 109.4 ?
H62C C62A H62D . . 108.0 ?
C55A O9A C62A . . 112.9(15) ?
C55A O9A K2 . . 118.0(10) ?
C62A O9A K2 . . 111.1(12) ?
C56A O10A C57A . . 113.5(15) ?
C56A O10A K2 . . 114.7(12) ?
C57A O10A K2 . . 115.9(10) ?
C58A O11A C59A . . 114.9(15) ?
C58A O11A K2 . . 109.9(13) ?
C59A O11A K2 . . 119.7(10) ?
C60A O12A C61A . . 110.1(14) ?
C60A O12A K2 . . 113.0(11) ?
C61A O12A K2 . . 117.5(10) ?
O13 C63 C64 . . 113.5(9) ?
O13 C63 H63A . . 108.9 ?
C64 C63 H63A . . 108.9 ?
O13 C63 H63B . . 108.9 ?
C64 C63 H63B . . 108.9 ?
H63A C63 H63B . . 107.7 ?
O14 C64 C63 . . 108.5(10) ?
O14 C64 H64A . . 110.0 ?
C63 C64 H64A . . 110.0 ?
O14 C64 H64B . . 110.0 ?
C63 C64 H64B . . 110.0 ?
H64A C64 H64B . . 108.4 ?
O14 C65 C66 . . 112.7(9) ?
O14 C65 H65A . . 109.1 ?
C66 C65 H65A . . 109.1 ?
O14 C65 H65B . . 109.1 ?
C66 C65 H65B . . 109.1 ?
H65A C65 H65B . . 107.8 ?
O15 C66 C65 . . 107.0(9) ?
O15 C66 H66A . . 110.3 ?
C65 C66 H66A . . 110.3 ?
O15 C66 H66B . . 110.3 ?
C65 C66 H66B . . 110.3 ?
H66A C66 H66B . . 108.6 ?
O15 C67 C68 . . 111.6(8) ?
O15 C67 H67A . . 109.3 ?
C68 C67 H67A . . 109.3 ?
O15 C67 H67B . . 109.3 ?
C68 C67 H67B . . 109.3 ?
H67A C67 H67B . . 108.0 ?
O16 C68 C67 . . 109.4(8) ?
O16 C68 H68A . . 109.8 ?
C67 C68 H68A . . 109.8 ?
O16 C68 H68B . . 109.8 ?
C67 C68 H68B . . 109.8 ?
H68A C68 H68B . . 108.2 ?
O16 C69 C70 . . 112.4(9) ?
O16 C69 H69A . . 109.1 ?
C70 C69 H69A . . 109.1 ?
O16 C69 H69B . . 109.1 ?
C70 C69 H69B . . 109.1 ?
H69A C69 H69B . . 107.9 ?
O13 C70 C69 . . 109.3(8) ?
O13 C70 H70A . . 109.8 ?
C69 C70 H70A . . 109.8 ?
O13 C70 H70B . . 109.8 ?
C69 C70 H70B . . 109.8 ?
H70A C70 H70B . . 108.3 ?
C63 O13 C70 . . 113.9(9) ?
C63 O13 K2 . . 108.5(8) ?
C70 O13 K2 . . 116.8(6) ?
C65 O14 C64 . . 114.9(9) ?
C65 O14 K2 . . 109.7(7) ?
C64 O14 K2 . . 118.7(6) ?
C66 O15 C67 . . 114.4(8) ?
C66 O15 K2 . . 116.9(6) ?
C67 O15 K2 . . 109.9(6) ?
C69 O16 C68 . . 113.5(9) ?
C69 O16 K2 . . 110.8(6) ?
C68 O16 K2 . . 118.0(6) ?
O13A C63A C64A . . 111.0(11) ?
O13A C63A H63C . . 109.4 ?
C64A C63A H63C . . 109.4 ?
O13A C63A H63D . . 109.4 ?
C64A C63A H63D . . 109.4 ?
H63C C63A H63D . . 108.0 ?
O14A C64A C63A . . 111.4(11) ?
O14A C64A H64C . . 109.3 ?
C63A C64A H64C . . 109.3 ?
O14A C64A H64D . . 109.3 ?
C63A C64A H64D . . 109.3 ?
H64C C64A H64D . . 108.0 ?
O14A C65A C66A . . 110.8(11) ?
O14A C65A H65C . . 109.5 ?
C66A C65A H65C . . 109.5 ?
O14A C65A H65D . . 109.5 ?
C66A C65A H65D . . 109.5 ?
H65C C65A H65D . . 108.1 ?
O15A C66A C65A . . 109.9(11) ?
O15A C66A H66C . . 109.7 ?
C65A C66A H66C . . 109.7 ?
O15A C66A H66D . . 109.7 ?
C65A C66A H66D . . 109.7 ?
H66C C66A H66D . . 108.2 ?
O15A C67A C68A . . 110.0(10) ?
O15A C67A H67C . . 109.7 ?
C68A C67A H67C . . 109.7 ?
O15A C67A H67D . . 109.7 ?
C68A C67A H67D . . 109.7 ?
H67C C67A H67D . . 108.2 ?
O16A C68A C67A . . 111.6(11) ?
O16A C68A H68C . . 109.3 ?
C67A C68A H68C . . 109.3 ?
O16A C68A H68D . . 109.3 ?
C67A C68A H68D . . 109.3 ?
H68C C68A H68D . . 108.0 ?
O16A C69A C70A . . 109.1(11) ?
O16A C69A H69C . . 109.9 ?
C70A C69A H69C . . 109.9 ?
O16A C69A H69D . . 109.9 ?
C70A C69A H69D . . 109.9 ?
H69C C69A H69D . . 108.3 ?
O13A C70A C69A . . 113.7(11) ?
O13A C70A H70C . . 108.8 ?
C69A C70A H70C . . 108.8 ?
O13A C70A H70D . . 108.8 ?
C69A C70A H70D . . 108.8 ?
H70C C70A H70D . . 107.7 ?
C70A O13A C63A . . 115.5(11) ?
C70A O13A K2 . . 105.9(8) ?
C63A O13A K2 . . 118.7(7) ?
C64A O14A C65A . . 112.7(12) ?
C64A O14A K2 . . 113.3(9) ?
C65A O14A K2 . . 114.9(7) ?
C66A O15A C67A . . 115.3(11) ?
C66A O15A K2 . . 114.0(9) ?
C67A O15A K2 . . 116.2(7) ?
C69A O16A C68A . . 113.8(11) ?
C69A O16A K2 . . 118.8(8) ?
C68A O16A K2 . . 109.8(9) ?
Si4 C36 H36A . . 109.5 ?
Si4 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
Si4 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
Si4 C37 H37A . . 109.5 ?
Si4 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
Si4 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
Si4 C38 H38A . . 109.5 ?
Si4 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
Si4 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C32A Si4 C36 . . 107.3(4) ?
C36 Si4 C32 . . 111.4(3) ?
C32A Si4 C37 . . 105.4(5) ?
C36 Si4 C37 . . 106.8(4) ?
C32 Si4 C37 . . 118.6(4) ?
C32A Si4 C38 . . 124.0(5) ?
C36 Si4 C38 . . 106.8(4) ?
C32 Si4 C38 . . 107.1(4) ?
C37 Si4 C38 . . 105.5(4) ?
O5A K1 O8A . . 63.4(4) ?
O7 K1 O4 . . 165.1(2) ?
O5A K1 O4 . . 92.6(3) ?
O8A K1 O4 . . 128.1(3) ?
O7 K1 O1 . . 130.0(2) ?
O5A K1 O1 . . 88.5(3) ?
O8A K1 O1 . . 70.7(3) ?
O4 K1 O1 . . 62.87(13) ?
O7 K1 O8 . . 61.6(2) ?
O4 K1 O8 . . 133.2(2) ?
O1 K1 O8 . . 73.3(2) ?
O7 K1 O3 . . 106.4(3) ?
O5A K1 O3 . . 150.1(3) ?
O8A K1 O3 . . 144.5(3) ?
O4 K1 O3 . . 62.20(13) ?
O1 K1 O3 . . 93.17(14) ?
O8 K1 O3 . . 139.0(2) ?
O5A K1 O7A . . 92.9(4) ?
O8A K1 O7A . . 61.2(3) ?
O4 K1 O7A . . 170.7(3) ?
O1 K1 O7A . . 124.8(3) ?
O3 K1 O7A . . 110.2(3) ?
O7 K1 O2 . . 88.2(2) ?
O5A K1 O2 . . 141.1(3) ?
O8A K1 O2 . . 82.8(3) ?
O4 K1 O2 . . 93.88(13) ?
O1 K1 O2 . . 61.16(15) ?
O8 K1 O2 . . 78.0(2) ?
O3 K1 O2 . . 61.84(14) ?
O7A K1 O2 . . 86.5(3) ?
O7 K1 O6 . . 61.4(3) ?
O4 K1 O6 . . 113.7(2) ?
O1 K1 O6 . . 144.0(2) ?
O8 K1 O6 . . 92.0(3) ?
O3 K1 O6 . . 117.6(2) ?
O2 K1 O6 . . 148.8(2) ?
O5A K1 O6A . . 60.6(3) ?
O8A K1 O6A . . 92.4(4) ?
O4 K1 O6A . . 115.9(3) ?
O1 K1 O6A . . 149.0(3) ?
O3 K1 O6A . . 114.0(3) ?
O7A K1 O6A . . 60.9(3) ?
O2 K1 O6A . . 144.4(3) ?
O7 K1 O5 . . 92.5(3) ?
O4 K1 O5 . . 96.6(2) ?
O1 K1 O5 . . 84.5(2) ?
O8 K1 O5 . . 62.3(2) ?
O3 K1 O5 . . 156.7(2) ?
O2 K1 O5 . . 133.9(2) ?
O6 K1 O5 . . 59.8(3) ?
O16A K2 O15A . . 63.4(3) ?
O11 K2 O14 . . 93.8(2) ?
O16A K2 O11A . . 154.7(4) ?
O15A K2 O11A . . 141.0(4) ?
O11 K2 O9 . . 91.8(2) ?
O14 K2 O9 . . 128.8(3) ?
O11 K2 O12 . . 61.46(19) ?
O14 K2 O12 . . 76.7(2) ?
O9 K2 O12 . . 61.9(2) ?
O11 K2 O13 . . 107.1(2) ?
O14 K2 O13 . . 62.0(2) ?
O9 K2 O13 . . 158.3(2) ?
O12 K2 O13 . . 136.7(2) ?
O11 K2 O15 . . 136.0(2) ?
O14 K2 O15 . . 61.9(2) ?
O9 K2 O15 . . 79.6(2) ?
O12 K2 O15 . . 76.8(2) ?
O13 K2 O15 . . 93.4(2) ?
O11 K2 O16 . . 162.0(2) ?
O14 K2 O16 . . 92.7(2) ?
O9 K2 O16 . . 97.2(2) ?
O12 K2 O16 . . 136.5(2) ?
O13 K2 O16 . . 61.7(2) ?
O15 K2 O16 . . 61.4(2) ?
O11 K2 O10 . . 62.1(2) ?
O14 K2 O10 . . 155.3(2) ?
O9 K2 O10 . . 61.6(2) ?
O12 K2 O10 . . 94.31(18) ?
O13 K2 O10 . . 117.8(2) ?
O15 K2 O10 . . 139.1(2) ?
O16 K2 O10 . . 109.0(2) ?
O16A K2 O10A . . 96.6(4) ?
O15A K2 O10A . . 135.0(4) ?
O11A K2 O10A . . 61.7(4) ?
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
Al1 N2 . 1.751(5) ?
Al1 N1 . 1.857(6) ?
Al1 C13 . 2.052(7) ?
Al1 H1 . 1.5516 ?
C1 N1 . 1.476(9) ?
C1 C6 . 1.531(7) ?
C1 C10 . 1.532(7) ?
C1 C2 . 1.539(7) ?
C2 C3 . 1.535(7) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.517(7) ?
C3 C9 . 1.519(8) ?
C3 H3 . 1.0 ?
C4 C5 . 1.527(7) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.527(7) ?
C5 C7 . 1.528(7) ?
C5 H5 . 1.0 ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.525(8) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.517(7) ?
C8 C10 . 1.522(7) ?
C8 H8 . 1.0 ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.300(11) ?
C11 N1 . 1.374(8) ?
C11 H11 . 0.95 ?
C12 C13 . 1.558(10) ?
C12 H12 . 0.95 ?
C13 Si2 . 1.798(13) ?
C13 Si1 . 1.852(7) ?
C13 Si2A . 1.878(12) ?
C14 Si1 . 1.883(8) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 Si1 . 1.895(9) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 Si1 . 1.889(10) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
Si2 C19 . 1.870(14) ?
Si2 C18 . 1.876(13) ?
Si2 C17 . 1.896(15) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
Si2A C18A . 1.875(11) ?
Si2A C19A . 1.882(13) ?
Si2A C17A . 1.894(14) ?
C17A H17D . 0.98 ?
C17A H17E . 0.98 ?
C17A H17F . 0.98 ?
C18A H18D . 0.98 ?
C18A H18E . 0.98 ?
C18A H18F . 0.98 ?
C19A H19D . 0.98 ?
C19A H19E . 0.98 ?
C19A H19F . 0.98 ?
N2 H2N1 . 0.8978 ?
N2 H2N2 . 0.9001 ?
Al2 N4 . 1.759(6) ?
Al2 N3 . 1.874(6) ?
Al2 C32 . 2.034(7) ?
Al2 H2 . 1.5219 ?
C20 N3 . 1.456(9) ?
C20 C21 . 1.524(8) ?
C20 C25 . 1.531(8) ?
C20 C29 . 1.541(8) ?
C21 C22 . 1.538(8) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C28 . 1.521(9) ?
C22 C23 . 1.528(9) ?
C22 H22 . 1.0 ?
C23 C24 . 1.525(9) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C26 . 1.521(8) ?
C24 C25 . 1.537(8) ?
C24 H24 . 1.0 ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.529(8) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.523(8) ?
C27 C29 . 1.527(8) ?
C27 H27 . 1.0 ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.366(11) ?
C30 N3 . 1.382(9) ?
C30 H30 . 0.95 ?
C31 C32 . 1.529(9) ?
C31 H31 . 0.95 ?
C32 Si3 . 1.851(8) ?
C32 Si4 . 1.874(7) ?
C33 Si3 . 1.888(11) ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 Si3 . 1.890(11) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 Si3 . 1.865(10) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
N4 H4C . 0.8757 ?
N4 H4D . 0.8659 ?
Al2A N4A . 1.766(10) ?
Al2A N3A . 1.883(10) ?
Al2A C32A . 2.029(11) ?
Al2A H2C . 1.5048 ?
C20A N3A . 1.455(12) ?
C20A C25A . 1.530(10) ?
C20A C21A . 1.532(10) ?
C20A C29A . 1.534(9) ?
C21A C22A . 1.532(10) ?
C21A H21C . 0.99 ?
C21A H21D . 0.99 ?
C22A C28A . 1.522(10) ?
C22A C23A . 1.525(10) ?
C22A H22A . 1.0 ?
C23A C24A . 1.530(10) ?
C23A H23C . 0.99 ?
C23A H23D . 0.99 ?
C24A C26A . 1.525(10) ?
C24A C25A . 1.532(10) ?
C24A H24A . 1.0 ?
C25A H25C . 0.99 ?
C25A H25D . 0.99 ?
C26A C27A . 1.522(10) ?
C26A H26C . 0.99 ?
C26A H26D . 0.99 ?
C27A C28A . 1.518(10) ?
C27A C29A . 1.535(10) ?
C27A H27A . 1.0 ?
C28A H28C . 0.99 ?
C28A H28D . 0.99 ?
C29A H29C . 0.99 ?
C29A H29D . 0.99 ?
C30A C31A . 1.373(15) ?
C30A N3A . 1.378(13) ?
C30A H30A . 0.95 ?
C31A C32A . 1.537(13) ?
C31A H31A . 0.95 ?
C32A Si3A . 1.860(11) ?
C32A Si4 . 1.866(11) ?
C33A Si3A . 1.883(14) ?
C33A H33D . 0.98 ?
C33A H33E . 0.98 ?
C33A H33F . 0.98 ?
C34A Si3A . 1.891(15) ?
C34A H34D . 0.98 ?
C34A H34E . 0.98 ?
C34A H34F . 0.98 ?
C35A Si3A . 1.867(14) ?
C35A H35D . 0.98 ?
C35A H35E . 0.98 ?
C35A H35F . 0.98 ?
N4A H4N1 . 0.8631 ?
N4A H4N2 . 0.8553 ?
C39 O1 . 1.436(7) ?
C39 C40 . 1.503(8) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 O2 . 1.427(8) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 O2 . 1.417(8) ?
C41 C42 . 1.509(7) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 O3 . 1.427(7) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 O3 . 1.440(7) ?
C43 C44 . 1.511(7) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 O4 . 1.413(6) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 O4 . 1.417(7) ?
C45 C46 . 1.506(7) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 O1 . 1.429(7) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
O1 K1 . 2.757(5) ?
O2 K1 . 2.791(5) ?
O3 K1 . 2.779(5) ?
O4 K1 . 2.749(5) ?
C47 O5 . 1.435(10) ?
C47 C48 . 1.503(9) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 O6 . 1.414(10) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 O6 . 1.432(10) ?
C49 C50 . 1.508(9) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 O7 . 1.430(10) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 O7 . 1.424(10) ?
C51 C52 . 1.508(9) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 O8 . 1.403(9) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 O8 . 1.413(10) ?
C53 C54 . 1.510(9) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 O5 . 1.431(10) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
O5 K1 . 2.832(11) ?
O6 K1 . 2.796(12) ?
O7 K1 . 2.730(11) ?
O8 K1 . 2.763(10) ?
C47A O5A . 1.423(11) ?
C47A C48A . 1.510(10) ?
C47A H47C . 0.99 ?
C47A H47D . 0.99 ?
C48A O6A . 1.427(11) ?
C48A H48C . 0.99 ?
C48A H48D . 0.99 ?
C49A O6A . 1.419(11) ?
C49A C50A . 1.509(10) ?
C49A H49C . 0.99 ?
C49A H49D . 0.99 ?
C50A O7A . 1.432(11) ?
C50A H50C . 0.99 ?
C50A H50D . 0.99 ?
C51A O7A . 1.417(11) ?
C51A C52A . 1.510(10) ?
C51A H51C . 0.99 ?
C51A H51D . 0.99 ?
C52A O8A . 1.419(11) ?
C52A H52C . 0.99 ?
C52A H52D . 0.99 ?
C53A O8A . 1.404(11) ?
C53A C54A . 1.511(10) ?
C53A H53C . 0.99 ?
C53A H53D . 0.99 ?
C54A O5A . 1.439(11) ?
C54A H54C . 0.99 ?
C54A H54D . 0.99 ?
O5A K1 . 2.741(16) ?
O6A K1 . 2.821(17) ?
O7A K1 . 2.786(17) ?
O8A K1 . 2.748(16) ?
C55 O9 . 1.407(10) ?
C55 C56 . 1.509(9) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 O10 . 1.434(9) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 O10 . 1.407(10) ?
C57 C58 . 1.502(9) ?
C57 K2 . 3.529(11) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 O11 . 1.417(9) ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C59 O11 . 1.413(9) ?
C59 C60 . 1.509(9) ?
C59 K2 . 3.442(10) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 O12 . 1.428(9) ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C61 O12 . 1.401(9) ?
C61 C62 . 1.514(9) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 O9 . 1.431(9) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
O9 K2 . 2.770(8) ?
O10 K2 . 2.797(6) ?
O11 K2 . 2.717(7) ?
O12 K2 . 2.771(7) ?
C55A O9A . 1.422(12) ?
C55A C56A . 1.510(11) ?
C55A H55C . 0.99 ?
C55A H55D . 0.99 ?
C56A O10A . 1.416(12) ?
C56A H56C . 0.99 ?
C56A H56D . 0.99 ?
C57A O10A . 1.417(12) ?
C57A C58A . 1.507(11) ?
C57A H57C . 0.99 ?
C57A H57D . 0.99 ?
C58A O11A . 1.418(12) ?
C58A H58C . 0.99 ?
C58A H58D . 0.99 ?
C59A O11A . 1.422(12) ?
C59A C60A . 1.499(10) ?
C59A H59C . 0.99 ?
C59A H59D . 0.99 ?
C60A O12A . 1.419(12) ?
C60A H60C . 0.99 ?
C60A H60D . 0.99 ?
C61A O12A . 1.422(12) ?
C61A C62A . 1.511(10) ?
C61A H61C . 0.99 ?
C61A H61D . 0.99 ?
C62A O9A . 1.427(12) ?
C62A H62C . 0.99 ?
C62A H62D . 0.99 ?
O9A K2 . 2.811(18) ?
O10A K2 . 2.801(16) ?
O11A K2 . 2.759(15) ?
O12A K2 . 2.826(18) ?
C63 O13 . 1.420(10) ?
C63 C64 . 1.500(10) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C64 O14 . 1.427(10) ?
C64 H64A . 0.99 ?
C64 H64B . 0.99 ?
C65 O14 . 1.406(10) ?
C65 C66 . 1.511(9) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C66 O15 . 1.427(9) ?
C66 H66A . 0.99 ?
C66 H66B . 0.99 ?
C67 O15 . 1.430(10) ?
C67 C68 . 1.512(9) ?
C67 H67A . 0.99 ?
C67 H67B . 0.99 ?
C68 O16 . 1.414(9) ?
C68 H68A . 0.99 ?
C68 H68B . 0.99 ?
C69 O16 . 1.411(10) ?
C69 C70 . 1.505(9) ?
C69 H69A . 0.99 ?
C69 H69B . 0.99 ?
C70 O13 . 1.432(10) ?
C70 H70A . 0.99 ?
C70 H70B . 0.99 ?
O13 K2 . 2.782(9) ?
O14 K2 . 2.743(8) ?
O15 K2 . 2.783(8) ?
O16 K2 . 2.790(8) ?
C63A O13A . 1.424(11) ?
C63A C64A . 1.510(10) ?
C63A H63C . 0.99 ?
C63A H63D . 0.99 ?
C64A O14A . 1.416(12) ?
C64A H64C . 0.99 ?
C64A H64D . 0.99 ?
C65A O14A . 1.418(11) ?
C65A C66A . 1.512(10) ?
C65A H65C . 0.99 ?
C65A H65D . 0.99 ?
C66A O15A . 1.415(11) ?
C66A H66C . 0.99 ?
C66A H66D . 0.99 ?
C67A O15A . 1.423(10) ?
C67A C68A . 1.508(10) ?
C67A H67C . 0.99 ?
C67A H67D . 0.99 ?
C68A O16A . 1.417(11) ?
C68A H68C . 0.99 ?
C68A H68D . 0.99 ?
C69A O16A . 1.411(11) ?
C69A C70A . 1.509(10) ?
C69A H69C . 0.99 ?
C69A H69D . 0.99 ?
C70A O13A . 1.418(11) ?
C70A H70C . 0.99 ?
C70A H70D . 0.99 ?
O13A K2 . 2.809(11) ?
O14A K2 . 2.825(11) ?
O15A K2 . 2.718(11) ?
O16A K2 . 2.662(12) ?
C36 Si4 . 1.870(8) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 Si4 . 1.877(7) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 Si4 . 1.892(8) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
