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#$Date: 2024-04-05 02:25:05 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715392.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_7715392
loop_
_publ_author_name
'Werner, Luis'
'Hagn, Julika'
'Gerstner, Alexander'
'Radius, Udo'
_publ_section_title
;
 NHC-ligated indenyl- and fluorenyl-substituted Alanes and Gallanes:
 synthons towards indenyl- and fluorenyl-bridged
 (AlC)ₙ-heterocycles (n = 2,3).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5932
_journal_page_last               5946
_journal_paper_doi               10.1039/d4dt00244j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C48 H57 Al3 N6, C7 H8'
_chemical_formula_sum            'C55 H65 Al3 N6'
_chemical_formula_weight         891.07
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                100.766(2)
_cell_angle_beta                 99.620(2)
_cell_angle_gamma                92.091(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3610(2)
_cell_length_b                   16.6235(5)
_cell_length_c                   18.8508(4)
_cell_measurement_reflns_used    19363
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.0050
_cell_measurement_theta_min      2.4480
_cell_volume                     2531.54(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40506
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         80.172
_diffrn_reflns_theta_min         2.712
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10540
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0884
_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)+(0.0900P)²+5.7497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8415
_reflns_number_total             10540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00244j2.cif
_cod_data_source_block           compound_23
_cod_depositor_comments
'Adding full bibliography for 7715387--7715402.cif.'
_cod_original_cell_volume        2531.53(11)
_cod_database_code               7715392
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.68714(11) 0.11843(6) 0.17400(5) 0.0214(2) Uani 1 1 d . . . . .
Al02 Al 0.54895(11) 0.15037(7) 0.32381(5) 0.0238(2) Uani 1 1 d . . . . .
Al03 Al 0.58864(12) 0.29123(7) 0.23477(6) 0.0252(2) Uani 1 1 d . . . . .
N004 N 0.9725(3) 0.03095(19) 0.11293(15) 0.0246(6) Uani 1 1 d . . . . .
N005 N 0.7481(3) -0.04204(18) 0.07823(15) 0.0228(6) Uani 1 1 d . . . . .
N006 N 0.6542(4) 0.1058(2) 0.47762(16) 0.0281(6) Uani 1 1 d . . . . .
N007 N 0.5137(4) 0.4534(2) 0.18467(17) 0.0310(7) Uani 1 1 d . . . . .
N008 N 0.4109(3) 0.14229(19) 0.46273(16) 0.0274(6) Uani 1 1 d . . . . .
N009 N 0.6840(4) 0.47698(19) 0.28470(17) 0.0324(7) Uani 1 1 d . . . . .
C00A C 0.7103(4) 0.0839(2) 0.27515(18) 0.0237(7) Uani 1 1 d . . . . .
C00B C 0.5401(4) 0.1303(2) 0.42789(19) 0.0266(7) Uani 1 1 d . . . . .
C00C C 0.8115(4) 0.0328(2) 0.11518(18) 0.0228(7) Uani 1 1 d . . . . .
C00D C 0.5985(4) 0.1029(2) 0.5428(2) 0.0298(8) Uani 1 1 d . . . . .
C00E C 0.5751(4) -0.0691(2) 0.06044(19) 0.0258(7) Uani 1 1 d . . . . .
H00A H 0.539131 -0.078999 0.007152 0.039 Uiso 1 1 calc R U . . .
H00B H 0.512501 -0.026587 0.084068 0.039 Uiso 1 1 calc R U . . .
H00C H 0.557920 -0.120008 0.078187 0.039 Uiso 1 1 calc R U . . .
C00F C 0.6018(4) 0.4147(2) 0.2335(2) 0.0289(7) Uani 1 1 d . . . . .
C00G C 0.7611(4) 0.2363(2) 0.18249(18) 0.0242(7) Uani 1 1 d . . . . .
C00H C 1.0089(4) -0.0453(2) 0.07695(19) 0.0283(8) Uani 1 1 d . . . . .
C00I C 0.7528(4) 0.2636(2) 0.11193(19) 0.0239(7) Uani 1 1 d . . . . .
C00J C 0.6050(4) 0.2726(2) 0.33794(18) 0.0251(7) Uani 1 1 d . . . . .
C00K C 0.8877(4) 0.0945(2) 0.29571(18) 0.0258(7) Uani 1 1 d . . . . .
H00K H 0.947058 0.146370 0.311331 0.031 Uiso 1 1 calc R U . . .
C00L C 0.6312(4) 0.2498(2) 0.0500(2) 0.0288(7) Uani 1 1 d . . . . .
H00L H 0.533986 0.217941 0.049134 0.035 Uiso 1 1 calc R U . . .
C00M C 0.8666(4) -0.0914(2) 0.0542(2) 0.0279(7) Uani 1 1 d . . . . .
C00N C 0.8325(5) -0.0433(2) 0.26631(19) 0.0313(8) Uani 1 1 d . . . . .
C00O C 0.8976(4) 0.3122(2) 0.1125(2) 0.0297(8) Uani 1 1 d . . . . .
C00P C 0.6806(4) -0.0056(2) 0.25859(18) 0.0282(7) Uani 1 1 d . . . . .
C00Q C 0.9583(4) 0.0208(2) 0.2898(2) 0.0311(8) Uani 1 1 d . . . . .
H00Q H 1.071622 0.013871 0.299703 0.037 Uiso 1 1 calc R U . . .
C00R C 0.9200(4) 0.2741(2) 0.22296(19) 0.0264(7) Uani 1 1 d . . . . .
H00R H 0.963270 0.268717 0.271643 0.032 Uiso 1 1 calc R U . . .
C00S C 0.4844(4) 0.3164(2) 0.3767(2) 0.0292(7) Uani 1 1 d . . . . .
C00T C 0.5384(5) 0.5377(3) 0.2049(2) 0.0364(9) Uani 1 1 d . . . . .
C00U C 0.7500(4) 0.2845(2) 0.39569(19) 0.0299(8) Uani 1 1 d . . . . .
H00U H 0.852527 0.264886 0.388400 0.036 Uiso 1 1 calc R U . . .
C00V C 0.5355(5) -0.0561(3) 0.2359(2) 0.0349(9) Uani 1 1 d . . . . .
H00V H 0.433472 -0.032466 0.231861 0.042 Uiso 1 1 calc R U . . .
C00W C 0.9991(5) 0.3179(2) 0.1825(2) 0.0339(8) Uani 1 1 d . . . . .
H00W H 1.102778 0.346901 0.198314 0.041 Uiso 1 1 calc R U . . .
C00X C 0.6526(5) 0.2827(3) -0.0104(2) 0.0333(8) Uani 1 1 d . . . . .
H00X H 0.569539 0.273146 -0.052689 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.4441(5) 0.1260(2) 0.53290(19) 0.0297(8) Uani 1 1 d . . . . .
C00Z C 0.6469(5) 0.5535(2) 0.2688(2) 0.0363(9) Uani 1 1 d . . . . .
C010 C 1.0927(4) 0.0990(3) 0.1461(2) 0.0334(8) Uani 1 1 d . . . . .
H01A H 1.174804 0.100951 0.114824 0.050 Uiso 1 1 calc R U . . .
H01B H 1.145355 0.091188 0.194609 0.050 Uiso 1 1 calc R U . . .
H01C H 1.038904 0.150638 0.151209 0.050 Uiso 1 1 calc R U . . .
C011 C 0.2564(4) 0.1706(3) 0.4322(2) 0.0350(9) Uani 1 1 d . . . . .
H01D H 0.253356 0.171196 0.380128 0.052 Uiso 1 1 calc R U . . .
H01E H 0.244685 0.226225 0.458512 0.052 Uiso 1 1 calc R U . . .
H01F H 0.167120 0.133614 0.437520 0.052 Uiso 1 1 calc R U . . .
C012 C 0.3225(5) 0.3300(2) 0.3499(2) 0.0330(8) Uani 1 1 d . . . . .
H012 H 0.275316 0.309230 0.300083 0.040 Uiso 1 1 calc R U . . .
C013 C 0.8298(5) -0.1778(3) 0.0153(2) 0.0389(9) Uani 1 1 d . . . . .
H01G H 0.752716 -0.179865 -0.030396 0.058 Uiso 1 1 calc R U . . .
H01H H 0.781897 -0.209304 0.046594 0.058 Uiso 1 1 calc R U . . .
H01I H 0.930346 -0.201555 0.004020 0.058 Uiso 1 1 calc R U . . .
C014 C 0.5551(5) 0.3485(3) 0.4508(2) 0.0352(9) Uani 1 1 d . . . . .
C015 C 1.1777(4) -0.0654(3) 0.0677(2) 0.0369(9) Uani 1 1 d . . . . .
H01J H 1.175648 -0.121660 0.039911 0.055 Uiso 1 1 calc R U . . .
H01K H 1.246270 -0.060749 0.115980 0.055 Uiso 1 1 calc R U . . .
H01L H 1.221949 -0.027130 0.040960 0.055 Uiso 1 1 calc R U . . .
C016 C 0.7207(5) 0.3270(3) 0.4612(2) 0.0361(9) Uani 1 1 d . . . . .
H016 H 0.796827 0.340003 0.505862 0.043 Uiso 1 1 calc R U . . .
C017 C 0.8360(6) -0.1285(3) 0.2482(2) 0.0406(10) Uani 1 1 d . . . . .
H017 H 0.936835 -0.153333 0.252132 0.049 Uiso 1 1 calc R U . . .
C018 C 0.5421(6) -0.1400(3) 0.2194(2) 0.0424(10) Uani 1 1 d . . . . .
H018 H 0.443984 -0.174088 0.204458 0.051 Uiso 1 1 calc R U . . .
C019 C 0.3225(5) 0.1350(3) 0.5831(2) 0.0411(10) Uani 1 1 d . . . . .
H01M H 0.293671 0.192178 0.592481 0.062 Uiso 1 1 calc R U . . .
H01N H 0.369251 0.119683 0.629502 0.062 Uiso 1 1 calc R U . . .
H01O H 0.224781 0.099138 0.560126 0.062 Uiso 1 1 calc R U . . .
C01A C 0.6989(5) 0.0765(3) 0.6056(2) 0.0387(9) Uani 1 1 d . . . . .
H01P H 0.721335 0.018865 0.591428 0.058 Uiso 1 1 calc R U . . .
H01Q H 0.640224 0.082817 0.646988 0.058 Uiso 1 1 calc R U . . .
H01R H 0.801665 0.110520 0.620114 0.058 Uiso 1 1 calc R U . . .
C01B C 0.7951(5) 0.3299(3) -0.0098(2) 0.0392(9) Uani 1 1 d . . . . .
H01S H 0.808356 0.351428 -0.051921 0.047 Uiso 1 1 calc R U . . .
C01C C 0.7949(6) 0.4657(3) 0.3495(2) 0.0419(10) Uani 1 1 d . . . . .
H01T H 0.843286 0.412950 0.339148 0.063 Uiso 1 1 calc R U . . .
H01U H 0.735136 0.466425 0.390119 0.063 Uiso 1 1 calc R U . . .
H01V H 0.881007 0.510239 0.363029 0.063 Uiso 1 1 calc R U . . .
C01D C 0.4051(5) 0.4122(3) 0.1176(2) 0.0417(10) Uani 1 1 d . . . . .
H01W H 0.454812 0.417163 0.074912 0.063 Uiso 1 1 calc R U . . .
H01X H 0.301012 0.437762 0.113782 0.063 Uiso 1 1 calc R U . . .
H01Y H 0.386574 0.353997 0.119034 0.063 Uiso 1 1 calc R U . . .
C01E C 0.9164(5) 0.3455(3) 0.0512(2) 0.0401(10) Uani 1 1 d . . . . .
H01Z H 1.011809 0.378566 0.051624 0.048 Uiso 1 1 calc R U . . .
C01F C 0.2322(5) 0.3743(3) 0.3977(2) 0.0440(10) Uani 1 1 d . . . . .
H010 H 0.122398 0.383477 0.380126 0.053 Uiso 1 1 calc R U . . .
C01G C 0.8202(5) 0.0905(3) 0.4670(2) 0.0379(9) Uani 1 1 d . . . . .
H011 H 0.820990 0.070647 0.414747 0.057 Uiso 1 1 calc R U . . .
H013 H 0.861386 0.048971 0.494769 0.057 Uiso 1 1 calc R U . . .
H014 H 0.889580 0.141499 0.484392 0.057 Uiso 1 1 calc R U . . .
C01H C 0.6928(6) -0.1762(3) 0.2246(2) 0.0452(11) Uani 1 1 d . . . . .
H015 H 0.694965 -0.234093 0.211533 0.054 Uiso 1 1 calc R U . . .
C01I C 0.3006(6) 0.4053(3) 0.4707(3) 0.0509(12) Uani 1 1 d . . . . .
H019 H 0.236770 0.435405 0.502221 0.061 Uiso 1 1 calc R U . . .
C01J C 0.4601(6) 0.3931(3) 0.4980(2) 0.0478(11) Uani 1 1 d . . . . .
H020 H 0.505354 0.414321 0.547992 0.057 Uiso 1 1 calc R U . . .
C01K C 0.4547(6) 0.5940(3) 0.1610(3) 0.0468(11) Uani 1 1 d . . . . .
H021 H 0.490310 0.650921 0.184655 0.070 Uiso 1 1 calc R U . . .
H022 H 0.336844 0.585495 0.157775 0.070 Uiso 1 1 calc R U . . .
H023 H 0.481365 0.582820 0.111592 0.070 Uiso 1 1 calc R U . . .
C01L C 0.7183(7) 0.6317(3) 0.3177(3) 0.0504(11) Uani 1 1 d . . . . .
H024 H 0.835571 0.636812 0.318108 0.076 Uiso 1 1 calc R U . . .
H025 H 0.698880 0.632030 0.367616 0.076 Uiso 1 1 calc R U . . .
H026 H 0.667420 0.677957 0.299650 0.076 Uiso 1 1 calc R U . . .
H16 H 0.507(5) 0.104(2) 0.132(2) 0.026(10) Uiso 1 1 d . . . . .
H17 H 0.379(5) 0.127(3) 0.285(2) 0.032(11) Uiso 1 1 d . . . . .
H4 H 0.423(5) 0.266(3) 0.191(2) 0.040(12) Uiso 1 1 d . . . . .
C1_1 C 0.9875(9) 0.6013(4) 0.1731(4) 0.0523(16) Uiso 0.721(3) 1 d D U P A 1
C2_1 C 1.0389(9) 0.5412(5) 0.2151(4) 0.0567(17) Uiso 0.721(3) 1 d D U P A 1
H2_1 H 0.994734 0.486114 0.198726 0.068 Uiso 0.721(3) 1 calc R U P A 1
C3_1 C 1.1551(11) 0.5620(5) 0.2809(5) 0.0613(18) Uiso 0.721(3) 1 d D U P A 1
H3_1 H 1.189214 0.521718 0.308814 0.074 Uiso 0.721(3) 1 calc R U P A 1
C4_1 C 1.2183(11) 0.6442(5) 0.3036(5) 0.067(2) Uiso 0.721(3) 1 d D U P A 1
H4_1 H 1.297390 0.660670 0.346979 0.080 Uiso 0.721(3) 1 calc R U P A 1
C5_1 C 1.1627(10) 0.7001(4) 0.2614(5) 0.0527(18) Uiso 0.721(3) 1 d D U P A 1
H5_1 H 1.201573 0.756216 0.275863 0.063 Uiso 0.721(3) 1 calc R U P A 1
C6_1 C 1.0496(10) 0.6740(5) 0.1977(4) 0.0530(19) Uiso 0.721(3) 1 d D U P A 1
H6_1 H 1.015297 0.714364 0.169883 0.064 Uiso 0.721(3) 1 calc R U P A 1
C7_1 C 0.8713(10) 0.5811(6) 0.1062(4) 0.0624(19) Uiso 0.721(3) 1 d D U P A 1
H7A_1 H 0.816776 0.630264 0.097008 0.094 Uiso 0.721(3) 1 calc R U P A 1
H7B_1 H 0.790577 0.538849 0.110519 0.094 Uiso 0.721(3) 1 calc R U P A 1
H7C_1 H 0.927234 0.560331 0.065492 0.094 Uiso 0.721(3) 1 calc R U P A 1
C1_3 C 1.075(3) 0.6985(13) 0.1984(14) 0.044(6) Uiso 0.107(3) 1 d D U P B 3
C2_3 C 1.099(3) 0.6286(16) 0.2314(13) 0.052(6) Uiso 0.107(3) 1 d D U P B 3
H2_3 H 1.177071 0.632565 0.275089 0.062 Uiso 0.107(3) 1 calc R U P B 3
C3_3 C 1.008(4) 0.5528(14) 0.1996(14) 0.034(5) Uiso 0.107(3) 1 d D U P B 3
H3_3 H 1.019034 0.506828 0.222877 0.041 Uiso 0.107(3) 1 calc R U P B 3
C4_3 C 0.901(3) 0.5481(12) 0.1327(13) 0.024(5) Uiso 0.107(3) 1 d D U P B 3
H4_3 H 0.846386 0.497186 0.106870 0.028 Uiso 0.107(3) 1 calc R U P B 3
C5_3 C 0.876(3) 0.6189(14) 0.1054(12) 0.023(5) Uiso 0.107(3) 1 d D U P B 3
H5_3 H 0.800286 0.618172 0.061746 0.028 Uiso 0.107(3) 1 calc R U P B 3
C6_3 C 0.964(3) 0.6910(12) 0.1424(13) 0.030(5) Uiso 0.107(3) 1 d D U P B 3
H6_3 H 0.938768 0.739392 0.124127 0.037 Uiso 0.107(3) 1 calc R U P B 3
C7_3 C 1.166(5) 0.7754(17) 0.229(2) 0.086(11) Uiso 0.107(3) 1 d D U P B 3
H7A_3 H 1.215177 0.795162 0.191557 0.128 Uiso 0.107(3) 1 calc R U P B 3
H7B_3 H 1.252613 0.767887 0.269379 0.128 Uiso 0.107(3) 1 calc R U P B 3
H7C_3 H 1.093842 0.815571 0.248759 0.128 Uiso 0.107(3) 1 calc R U P B 3
C1_4 C 1.205(2) 0.5823(9) 0.3146(9) 0.031(3) Uiso 0.172(3) 1 d D U P C 4
C2_4 C 1.0898(18) 0.5487(7) 0.2503(8) 0.017(3) Uiso 0.172(3) 1 d D U P C 4
H2_4 H 1.052859 0.492391 0.241129 0.021 Uiso 0.172(3) 1 calc R U P C 4
C3_4 C 1.0295(19) 0.5988(9) 0.1997(8) 0.021(3) Uiso 0.172(3) 1 d D U P C 4
H3_4 H 0.952569 0.576987 0.156606 0.025 Uiso 0.172(3) 1 calc R U P C 4
C4_4 C 1.088(2) 0.6821(9) 0.2157(9) 0.015(3) Uiso 0.172(3) 1 d D U P C 4
H4_4 H 1.049273 0.717982 0.183886 0.019 Uiso 0.172(3) 1 calc R U P C 4
C5_4 C 1.202(2) 0.7105(8) 0.2781(9) 0.021(4) Uiso 0.172(3) 1 d D U P C 4
H5_4 H 1.246042 0.765680 0.288710 0.026 Uiso 0.172(3) 1 calc R U P C 4
C6_4 C 1.250(3) 0.6578(9) 0.3250(10) 0.033(4) Uiso 0.172(3) 1 d D U P C 4
H6_4 H 1.324076 0.680208 0.368984 0.039 Uiso 0.172(3) 1 calc R U P C 4
C7_4 C 1.269(4) 0.5319(15) 0.3651(16) 0.102(10) Uiso 0.172(3) 1 d D U P C 4
H7A_4 H 1.323704 0.566985 0.411222 0.153 Uiso 0.172(3) 1 calc R U P C 4
H7B_4 H 1.347882 0.496680 0.344025 0.153 Uiso 0.172(3) 1 calc R U P C 4
H7C_4 H 1.180534 0.497701 0.374706 0.153 Uiso 0.172(3) 1 calc R U P C 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00G Al01 C00C 116.37(13) . . ?
C00G Al01 C00A 112.45(14) . . ?
C00C Al01 C00A 103.12(13) . . ?
C00G Al01 H16 108.3(14) . . ?
C00C Al01 H16 104.6(14) . . ?
C00A Al01 H16 111.7(14) . . ?
C00A Al02 C00J 112.03(14) . . ?
C00A Al02 C00B 113.08(14) . . ?
C00J Al02 C00B 104.63(14) . . ?
C00A Al02 H17 112.4(16) . . ?
C00J Al02 H17 111.6(16) . . ?
C00B Al02 H17 102.5(16) . . ?
C00J Al03 C00G 112.92(14) . . ?
C00J Al03 C00F 110.65(15) . . ?
C00G Al03 C00F 109.58(14) . . ?
C00J Al03 H4 111.8(17) . . ?
C00G Al03 H4 110.8(17) . . ?
C00F Al03 H4 100.3(17) . . ?
C00C N004 C00H 111.1(3) . . ?
C00C N004 C010 124.4(3) . . ?
C00H N004 C010 124.4(3) . . ?
C00C N005 C00M 112.0(3) . . ?
C00C N005 C00E 125.7(3) . . ?
C00M N005 C00E 122.2(3) . . ?
C00B N006 C00D 111.9(3) . . ?
C00B N006 C01G 124.4(3) . . ?
C00D N006 C01G 123.6(3) . . ?
C00F N007 C00T 112.2(3) . . ?
C00F N007 C01D 125.0(3) . . ?
C00T N007 C01D 122.8(3) . . ?
C00B N008 C00Y 111.7(3) . . ?
C00B N008 C011 125.3(3) . . ?
C00Y N008 C011 123.0(3) . . ?
C00F N009 C00Z 112.1(3) . . ?
C00F N009 C01C 124.1(3) . . ?
C00Z N009 C01C 123.9(3) . . ?
C00K C00A C00P 102.3(3) . . ?
C00K C00A Al02 126.6(3) . . ?
C00P C00A Al02 117.8(2) . . ?
C00K C00A Al01 98.5(2) . . ?
C00P C00A Al01 105.3(2) . . ?
Al02 C00A Al01 102.78(15) . . ?
N006 C00B N008 103.9(3) . . ?
N006 C00B Al02 130.8(2) . . ?
N008 C00B Al02 125.3(3) . . ?
N005 C00C N004 104.2(3) . . ?
N005 C00C Al01 125.0(2) . . ?
N004 C00C Al01 130.2(3) . . ?
C00Y C00D N006 105.9(3) . . ?
C00Y C00D C01A 131.5(3) . . ?
N006 C00D C01A 122.6(3) . . ?
N005 C00E H00A 109.5 . . ?
N005 C00E H00B 109.5 . . ?
H00A C00E H00B 109.5 . . ?
N005 C00E H00C 109.5 . . ?
H00A C00E H00C 109.5 . . ?
H00B C00E H00C 109.5 . . ?
N009 C00F N007 103.6(3) . . ?
N009 C00F Al03 128.8(3) . . ?
N007 C00F Al03 127.2(3) . . ?
C00R C00G C00I 101.9(3) . . ?
C00R C00G Al01 124.1(2) . . ?
C00I C00G Al01 114.8(2) . . ?
C00R C00G Al03 107.2(2) . . ?
C00I C00G Al03 108.2(2) . . ?
Al01 C00G Al03 99.71(14) . . ?
C00M C00H N004 106.8(3) . . ?
C00M C00H C015 130.4(4) . . ?
N004 C00H C015 122.8(3) . . ?
C00L C00I C00O 119.4(3) . . ?
C00L C00I C00G 130.7(3) . . ?
C00O C00I C00G 109.9(3) . . ?
C00U C00J C00S 101.9(3) . . ?
C00U C00J Al03 127.8(2) . . ?
C00S C00J Al03 112.4(2) . . ?
C00U C00J Al02 101.7(2) . . ?
C00S C00J Al02 108.3(2) . . ?
Al03 C00J Al02 103.25(16) . . ?
C00Q C00K C00A 112.2(3) . . ?
C00Q C00K H00K 123.9 . . ?
C00A C00K H00K 123.9 . . ?
C00X C00L C00I 119.7(3) . . ?
C00X C00L H00L 120.1 . . ?
C00I C00L H00L 120.1 . . ?
C00H C00M N005 105.9(3) . . ?
C00H C00M C013 131.3(3) . . ?
N005 C00M C013 122.7(3) . . ?
C017 C00N C00Q 132.2(4) . . ?
C017 C00N C00P 120.3(4) . . ?
C00Q C00N C00P 107.4(3) . . ?
C01E C00O C00I 120.1(4) . . ?
C01E C00O C00W 132.2(4) . . ?
C00I C00O C00W 107.7(3) . . ?
C00V C00P C00N 118.8(4) . . ?
C00V C00P C00A 131.4(3) . . ?
C00N C00P C00A 109.8(3) . . ?
C00K C00Q C00N 108.2(3) . . ?
C00K C00Q H00Q 125.9 . . ?
C00N C00Q H00Q 125.9 . . ?
C00W C00R C00G 112.5(3) . . ?
C00W C00R H00R 123.8 . . ?
C00G C00R H00R 123.8 . . ?
C012 C00S C014 120.3(3) . . ?
C012 C00S C00J 129.6(3) . . ?
C014 C00S C00J 110.0(3) . . ?
C00Z C00T N007 106.4(3) . . ?
C00Z C00T C01K 130.9(4) . . ?
N007 C00T C01K 122.7(4) . . ?
C016 C00U C00J 112.3(3) . . ?
C016 C00U H00U 123.9 . . ?
C00J C00U H00U 123.9 . . ?
C018 C00V C00P 119.7(4) . . ?
C018 C00V H00V 120.2 . . ?
C00P C00V H00V 120.2 . . ?
C00R C00W C00O 107.9(3) . . ?
C00R C00W H00W 126.0 . . ?
C00O C00W H00W 126.0 . . ?
C00L C00X C01B 120.8(4) . . ?
C00L C00X H00X 119.6 . . ?
C01B C00X H00X 119.6 . . ?
C00D C00Y N008 106.7(3) . . ?
C00D C00Y C019 130.9(3) . . ?
N008 C00Y C019 122.4(3) . . ?
C00T C00Z N009 105.7(4) . . ?
C00T C00Z C01L 131.8(4) . . ?
N009 C00Z C01L 122.5(4) . . ?
N004 C010 H01A 109.5 . . ?
N004 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
N004 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N008 C011 H01D 109.5 . . ?
N008 C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
N008 C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C01F C012 C00S 119.0(4) . . ?
C01F C012 H012 120.5 . . ?
C00S C012 H012 120.5 . . ?
C00M C013 H01G 109.5 . . ?
C00M C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00M C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C01J C014 C00S 119.4(4) . . ?
C01J C014 C016 133.1(4) . . ?
C00S C014 C016 107.6(3) . . ?
C00H C015 H01J 109.5 . . ?
C00H C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
C00H C015 H01L 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00U C016 C014 108.1(3) . . ?
C00U C016 H016 126.0 . . ?
C014 C016 H016 126.0 . . ?
C01H C017 C00N 119.5(4) . . ?
C01H C017 H017 120.2 . . ?
C00N C017 H017 120.2 . . ?
C00V C018 C01H 120.9(4) . . ?
C00V C018 H018 119.6 . . ?
C01H C018 H018 119.6 . . ?
C00Y C019 H01M 109.5 . . ?
C00Y C019 H01N 109.5 . . ?
H01M C019 H01N 109.5 . . ?
C00Y C019 H01O 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
C00D C01A H01P 109.5 . . ?
C00D C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
C00D C01A H01R 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C01E C01B C00X 120.7(3) . . ?
C01E C01B H01S 119.7 . . ?
C00X C01B H01S 119.7 . . ?
N009 C01C H01T 109.5 . . ?
N009 C01C H01U 109.5 . . ?
H01T C01C H01U 109.5 . . ?
N009 C01C H01V 109.5 . . ?
H01T C01C H01V 109.5 . . ?
H01U C01C H01V 109.5 . . ?
N007 C01D H01W 109.5 . . ?
N007 C01D H01X 109.5 . . ?
H01W C01D H01X 109.5 . . ?
N007 C01D H01Y 109.5 . . ?
H01W C01D H01Y 109.5 . . ?
H01X C01D H01Y 109.5 . . ?
C01B C01E C00O 119.4(4) . . ?
C01B C01E H01Z 120.3 . . ?
C00O C01E H01Z 120.3 . . ?
C01I C01F C012 120.9(4) . . ?
C01I C01F H010 119.5 . . ?
C012 C01F H010 119.5 . . ?
N006 C01G H011 109.5 . . ?
N006 C01G H013 109.5 . . ?
H011 C01G H013 109.5 . . ?
N006 C01G H014 109.5 . . ?
H011 C01G H014 109.5 . . ?
H013 C01G H014 109.5 . . ?
C017 C01H C018 120.7(4) . . ?
C017 C01H H015 119.7 . . ?
C018 C01H H015 119.6 . . ?
C01J C01I C01F 121.0(4) . . ?
C01J C01I H019 119.5 . . ?
C01F C01I H019 119.5 . . ?
C01I C01J C014 119.4(4) . . ?
C01I C01J H020 120.3 . . ?
C014 C01J H020 120.3 . . ?
C00T C01K H021 109.5 . . ?
C00T C01K H022 109.5 . . ?
H021 C01K H022 109.5 . . ?
C00T C01K H023 109.5 . . ?
H021 C01K H023 109.5 . . ?
H022 C01K H023 109.5 . . ?
C00Z C01L H024 109.5 . . ?
C00Z C01L H025 109.5 . . ?
H024 C01L H025 109.5 . . ?
C00Z C01L H026 109.5 . . ?
H024 C01L H026 109.5 . . ?
H025 C01L H026 109.5 . . ?
C6_1 C1_1 C2_1 116.7(7) . . ?
C6_1 C1_1 C7_1 121.4(7) . . ?
C2_1 C1_1 C7_1 121.8(7) . . ?
C3_1 C2_1 C1_1 121.2(7) . . ?
C3_1 C2_1 H2_1 119.4 . . ?
C1_1 C2_1 H2_1 119.4 . . ?
C4_1 C3_1 C2_1 118.0(8) . . ?
C4_1 C3_1 H3_1 121.0 . . ?
C2_1 C3_1 H3_1 121.0 . . ?
C5_1 C4_1 C3_1 118.4(8) . . ?
C5_1 C4_1 H4_1 120.8 . . ?
C3_1 C4_1 H4_1 120.8 . . ?
C4_1 C5_1 C6_1 119.5(7) . . ?
C4_1 C5_1 H5_1 120.2 . . ?
C6_1 C5_1 H5_1 120.2 . . ?
C1_1 C6_1 C5_1 126.1(7) . . ?
C1_1 C6_1 H6_1 116.9 . . ?
C5_1 C6_1 H6_1 116.9 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_3 C1_3 C2_3 117.0(9) . . ?
C6_3 C1_3 C7_3 121.5(10) . . ?
C2_3 C1_3 C7_3 121.5(10) . . ?
C3_3 C2_3 C1_3 120.6(9) . . ?
C3_3 C2_3 H2_3 119.7 . . ?
C1_3 C2_3 H2_3 119.7 . . ?
C4_3 C3_3 C2_3 118.0(10) . . ?
C4_3 C3_3 H3_3 121.0 . . ?
C2_3 C3_3 H3_3 121.0 . . ?
C5_3 C4_3 C3_3 118.5(9) . . ?
C5_3 C4_3 H4_3 120.8 . . ?
C3_3 C4_3 H4_3 120.8 . . ?
C4_3 C5_3 C6_3 119.1(9) . . ?
C4_3 C5_3 H5_3 120.4 . . ?
C6_3 C5_3 H5_3 120.4 . . ?
C1_3 C6_3 C5_3 126.1(10) . . ?
C1_3 C6_3 H6_3 116.9 . . ?
C5_3 C6_3 H6_3 116.9 . . ?
C1_3 C7_3 H7A_3 109.5 . . ?
C1_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C1_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C6_4 C1_4 C2_4 117.7(9) . . ?
C6_4 C1_4 C7_4 121.3(10) . . ?
C2_4 C1_4 C7_4 121.0(9) . . ?
C1_4 C2_4 C3_4 120.6(9) . . ?
C1_4 C2_4 H2_4 119.7 . . ?
C3_4 C2_4 H2_4 119.7 . . ?
C4_4 C3_4 C2_4 117.7(9) . . ?
C4_4 C3_4 H3_4 121.2 . . ?
C2_4 C3_4 H3_4 121.2 . . ?
C5_4 C4_4 C3_4 119.0(9) . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 C6_4 119.3(8) . . ?
C4_4 C5_4 H5_4 120.3 . . ?
C6_4 C5_4 H5_4 120.3 . . ?
C1_4 C6_4 C5_4 125.7(9) . . ?
C1_4 C6_4 H6_4 117.2 . . ?
C5_4 C6_4 H6_4 117.2 . . ?
C1_4 C7_4 H7A_4 109.5 . . ?
C1_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C1_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C00G 2.002(4) . ?
Al01 C00C 2.059(3) . ?
Al01 C00A 2.073(3) . ?
Al01 H16 1.57(4) . ?
Al02 C00A 2.007(3) . ?
Al02 C00J 2.026(4) . ?
Al02 C00B 2.063(4) . ?
Al02 H17 1.48(4) . ?
Al03 C00J 2.009(3) . ?
Al03 C00G 2.030(3) . ?
Al03 C00F 2.056(4) . ?
Al03 H4 1.49(4) . ?
N004 C00C 1.355(4) . ?
N004 C00H 1.391(5) . ?
N004 C010 1.457(5) . ?
N005 C00C 1.348(5) . ?
N005 C00M 1.389(4) . ?
N005 C00E 1.463(4) . ?
N006 C00B 1.352(5) . ?
N006 C00D 1.394(4) . ?
N006 C01G 1.459(4) . ?
N007 C00F 1.354(5) . ?
N007 C00T 1.381(5) . ?
N007 C01D 1.464(5) . ?
N008 C00B 1.357(4) . ?
N008 C00Y 1.385(5) . ?
N008 C011 1.456(5) . ?
N009 C00F 1.352(5) . ?
N009 C00Z 1.394(5) . ?
N009 C01C 1.451(5) . ?
C00A C00K 1.464(5) . ?
C00A C00P 1.465(5) . ?
C00D C00Y 1.353(5) . ?
C00D C01A 1.478(5) . ?
C00E H00A 0.9800 . ?
C00E H00B 0.9800 . ?
C00E H00C 0.9800 . ?
C00G C00R 1.470(5) . ?
C00G C00I 1.475(5) . ?
C00H C00M 1.351(5) . ?
C00H C015 1.493(4) . ?
C00I C00L 1.391(5) . ?
C00I C00O 1.428(5) . ?
C00J C00U 1.468(5) . ?
C00J C00S 1.476(4) . ?
C00K C00Q 1.372(5) . ?
C00K H00K 0.9500 . ?
C00L C00X 1.387(5) . ?
C00L H00L 0.9500 . ?
C00M C013 1.482(6) . ?
C00N C017 1.396(6) . ?
C00N C00Q 1.423(6) . ?
C00N C00P 1.434(5) . ?
C00O C01E 1.401(5) . ?
C00O C00W 1.429(5) . ?
C00P C00V 1.407(5) . ?
C00Q H00Q 0.9500 . ?
C00R C00W 1.375(5) . ?
C00R H00R 0.9500 . ?
C00S C012 1.405(5) . ?
C00S C014 1.418(5) . ?
C00T C00Z 1.358(6) . ?
C00T C01K 1.480(6) . ?
C00U C016 1.369(5) . ?
C00U H00U 0.9500 . ?
C00V C018 1.376(6) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C01B 1.400(6) . ?
C00X H00X 0.9500 . ?
C00Y C019 1.494(5) . ?
C00Z C01L 1.487(6) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 C01F 1.394(5) . ?
C012 H012 0.9500 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 C01J 1.416(5) . ?
C014 C016 1.433(6) . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 H016 0.9500 . ?
C017 C01H 1.371(7) . ?
C017 H017 0.9500 . ?
C018 C01H 1.412(7) . ?
C018 H018 0.9500 . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B C01E 1.377(6) . ?
C01B H01S 0.9500 . ?
C01C H01T 0.9800 . ?
C01C H01U 0.9800 . ?
C01C H01V 0.9800 . ?
C01D H01W 0.9800 . ?
C01D H01X 0.9800 . ?
C01D H01Y 0.9800 . ?
C01E H01Z 0.9500 . ?
C01F C01I 1.392(7) . ?
C01F H010 0.9500 . ?
C01G H011 0.9800 . ?
C01G H013 0.9800 . ?
C01G H014 0.9800 . ?
C01H H015 0.9500 . ?
C01I C01J 1.384(7) . ?
C01I H019 0.9500 . ?
C01J H020 0.9500 . ?
C01K H021 0.9800 . ?
C01K H022 0.9800 . ?
C01K H023 0.9800 . ?
C01L H024 0.9800 . ?
C01L H025 0.9800 . ?
C01L H026 0.9800 . ?
C1_1 C6_1 1.269(10) . ?
C1_1 C2_1 1.422(10) . ?
C1_1 C7_1 1.433(10) . ?
C2_1 C3_1 1.420(10) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.407(11) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.378(11) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.385(10) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C1_3 C6_3 1.268(11) . ?
C1_3 C2_3 1.423(10) . ?
C1_3 C7_3 1.433(11) . ?
C2_3 C3_3 1.423(11) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.408(12) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.378(11) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.384(11) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C1_4 C6_4 1.268(11) . ?
C1_4 C2_4 1.423(10) . ?
C1_4 C7_4 1.434(11) . ?
C2_4 C3_4 1.424(11) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.410(11) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.377(11) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.383(11) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00D N006 C00B N008 -0.4(4) . . . . ?
C01G N006 C00B N008 -175.8(4) . . . . ?
C00D N006 C00B Al02 177.9(3) . . . . ?
C01G N006 C00B Al02 2.5(6) . . . . ?
C00Y N008 C00B N006 0.3(4) . . . . ?
C011 N008 C00B N006 178.9(3) . . . . ?
C00Y N008 C00B Al02 -178.1(3) . . . . ?
C011 N008 C00B Al02 0.5(5) . . . . ?
C00M N005 C00C N004 1.3(4) . . . . ?
C00E N005 C00C N004 -175.3(3) . . . . ?
C00M N005 C00C Al01 -169.9(2) . . . . ?
C00E N005 C00C Al01 13.6(5) . . . . ?
C00H N004 C00C N005 -1.9(4) . . . . ?
C010 N004 C00C N005 -179.9(3) . . . . ?
C00H N004 C00C Al01 168.6(3) . . . . ?
C010 N004 C00C Al01 -9.4(5) . . . . ?
C00B N006 C00D C00Y 0.3(4) . . . . ?
C01G N006 C00D C00Y 175.8(4) . . . . ?
C00B N006 C00D C01A 179.0(4) . . . . ?
C01G N006 C00D C01A -5.6(6) . . . . ?
C00Z N009 C00F N007 0.7(4) . . . . ?
C01C N009 C00F N007 179.3(3) . . . . ?
C00Z N009 C00F Al03 -172.3(3) . . . . ?
C01C N009 C00F Al03 6.3(5) . . . . ?
C00T N007 C00F N009 -0.6(4) . . . . ?
C01D N007 C00F N009 178.9(3) . . . . ?
C00T N007 C00F Al03 172.5(3) . . . . ?
C01D N007 C00F Al03 -7.9(5) . . . . ?
C00C N004 C00H C00M 1.9(4) . . . . ?
C010 N004 C00H C00M 179.9(3) . . . . ?
C00C N004 C00H C015 -178.7(3) . . . . ?
C010 N004 C00H C015 -0.7(5) . . . . ?
C00R C00G C00I C00L -178.7(3) . . . . ?
Al01 C00G C00I C00L 44.5(4) . . . . ?
Al03 C00G C00I C00L -65.9(4) . . . . ?
C00R C00G C00I C00O 0.7(4) . . . . ?
Al01 C00G C00I C00O -136.1(3) . . . . ?
Al03 C00G C00I C00O 113.5(3) . . . . ?
C00P C00A C00K C00Q 2.1(4) . . . . ?
Al02 C00A C00K C00Q 141.3(3) . . . . ?
Al01 C00A C00K C00Q -105.8(3) . . . . ?
C00O C00I C00L C00X 0.5(5) . . . . ?
C00G C00I C00L C00X 179.9(3) . . . . ?
N004 C00H C00M N005 -1.1(4) . . . . ?
C015 C00H C00M N005 179.7(4) . . . . ?
N004 C00H C00M C013 -177.8(4) . . . . ?
C015 C00H C00M C013 2.9(7) . . . . ?
C00C N005 C00M C00H -0.1(4) . . . . ?
C00E N005 C00M C00H 176.5(3) . . . . ?
C00C N005 C00M C013 177.0(3) . . . . ?
C00E N005 C00M C013 -6.4(5) . . . . ?
C00L C00I C00O C01E 0.0(5) . . . . ?
C00G C00I C00O C01E -179.5(3) . . . . ?
C00L C00I C00O C00W 178.8(3) . . . . ?
C00G C00I C00O C00W -0.7(4) . . . . ?
C017 C00N C00P C00V 3.0(5) . . . . ?
C00Q C00N C00P C00V -179.9(3) . . . . ?
C017 C00N C00P C00A -175.3(3) . . . . ?
C00Q C00N C00P C00A 1.8(4) . . . . ?
C00K C00A C00P C00V 179.6(3) . . . . ?
Al02 C00A C00P C00V 36.0(5) . . . . ?
Al01 C00A C00P C00V -77.8(4) . . . . ?
C00K C00A C00P C00N -2.3(3) . . . . ?
Al02 C00A C00P C00N -146.0(2) . . . . ?
Al01 C00A C00P C00N 100.2(3) . . . . ?
C00A C00K C00Q C00N -1.1(4) . . . . ?
C017 C00N C00Q C00K 176.2(4) . . . . ?
C00P C00N C00Q C00K -0.5(4) . . . . ?
C00I C00G C00R C00W -0.5(4) . . . . ?
Al01 C00G C00R C00W 130.9(3) . . . . ?
Al03 C00G C00R C00W -114.0(3) . . . . ?
C00U C00J C00S C012 177.3(4) . . . . ?
Al03 C00J C00S C012 37.4(5) . . . . ?
Al02 C00J C00S C012 -76.0(4) . . . . ?
C00U C00J C00S C014 -1.4(4) . . . . ?
Al03 C00J C00S C014 -141.2(3) . . . . ?
Al02 C00J C00S C014 105.3(3) . . . . ?
C00F N007 C00T C00Z 0.3(4) . . . . ?
C01D N007 C00T C00Z -179.3(3) . . . . ?
C00F N007 C00T C01K -179.3(3) . . . . ?
C01D N007 C00T C01K 1.1(6) . . . . ?
C00S C00J C00U C016 2.0(4) . . . . ?
Al03 C00J C00U C016 133.0(3) . . . . ?
Al02 C00J C00U C016 -109.9(3) . . . . ?
C00N C00P C00V C018 -2.0(5) . . . . ?
C00A C00P C00V C018 176.0(3) . . . . ?
C00G C00R C00W C00O 0.1(4) . . . . ?
C01E C00O C00W C00R 179.0(4) . . . . ?
C00I C00O C00W C00R 0.4(4) . . . . ?
C00I C00L C00X C01B -0.1(6) . . . . ?
N006 C00D C00Y N008 -0.1(4) . . . . ?
C01A C00D C00Y N008 -178.5(4) . . . . ?
N006 C00D C00Y C019 -179.7(4) . . . . ?
C01A C00D C00Y C019 1.8(8) . . . . ?
C00B N008 C00Y C00D -0.1(4) . . . . ?
C011 N008 C00Y C00D -178.8(4) . . . . ?
C00B N008 C00Y C019 179.5(4) . . . . ?
C011 N008 C00Y C019 0.9(6) . . . . ?
N007 C00T C00Z N009 0.2(4) . . . . ?
C01K C00T C00Z N009 179.7(4) . . . . ?
N007 C00T C00Z C01L -178.7(4) . . . . ?
C01K C00T C00Z C01L 0.8(7) . . . . ?
C00F N009 C00Z C00T -0.6(4) . . . . ?
C01C N009 C00Z C00T -179.1(4) . . . . ?
C00F N009 C00Z C01L 178.4(4) . . . . ?
C01C N009 C00Z C01L -0.1(6) . . . . ?
C014 C00S C012 C01F -0.9(6) . . . . ?
C00J C00S C012 C01F -179.5(4) . . . . ?
C012 C00S C014 C01J 1.1(6) . . . . ?
C00J C00S C014 C01J 180.0(4) . . . . ?
C012 C00S C014 C016 -178.4(4) . . . . ?
C00J C00S C014 C016 0.5(5) . . . . ?
C00J C00U C016 C014 -1.8(5) . . . . ?
C01J C014 C016 C00U -178.6(5) . . . . ?
C00S C014 C016 C00U 0.8(5) . . . . ?
C00Q C00N C017 C01H -177.9(4) . . . . ?
C00P C00N C017 C01H -1.6(5) . . . . ?
C00P C00V C018 C01H -0.5(5) . . . . ?
C00L C00X C01B C01E -0.8(6) . . . . ?
C00X C01B C01E C00O 1.3(6) . . . . ?
C00I C00O C01E C01B -0.9(6) . . . . ?
C00W C00O C01E C01B -179.3(4) . . . . ?
C00S C012 C01F C01I 0.4(7) . . . . ?
C00N C017 C01H C018 -0.9(6) . . . . ?
C00V C018 C01H C017 2.0(6) . . . . ?
C012 C01F C01I C01J 0.0(8) . . . . ?
C01F C01I C01J C014 0.3(8) . . . . ?
C00S C014 C01J C01I -0.8(7) . . . . ?
C016 C014 C01J C01I 178.5(5) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.5(10) . . . . ?
C7_1 C1_1 C2_1 C3_1 179.5(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.8(12) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.2(13) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.1(12) . . . . ?
C7_1 C1_1 C6_1 C5_1 -179.8(8) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.7(14) . . . . ?
C6_3 C1_3 C2_3 C3_3 4(2) . . . . ?
C7_3 C1_3 C2_3 C3_3 -180(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 3.5(19) . . . . ?
C2_3 C3_3 C4_3 C5_3 -7(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 3(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 -8(4) . . . . ?
C7_3 C1_3 C6_3 C5_3 176(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 4(5) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.5(18) . . . . ?
C7_4 C1_4 C2_4 C3_4 -179(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0(15) . . . . ?
C2_4 C3_4 C4_4 C5_4 1(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -3(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 -2(3) . . . . ?
C7_4 C1_4 C6_4 C5_4 177(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 4(3) . . . . ?
