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#$Date: 2025-04-05 06:00:57 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717604.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_7717604
loop_
_publ_author_name
'Lückert, Paula L'
'Gilmer, Jannik'
'Virovets, Alexander'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Donor-free 9-aluminafluorenes: molecular structures and reactivity.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2301
_journal_page_last               2307
_journal_paper_doi               10.1039/d4dt03148b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C26 H32 Al N, 0.5(C6 H6)'
_chemical_formula_sum            'C29 H35 Al N'
_chemical_formula_weight         424.56
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-28 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.920(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4386(7)
_cell_length_b                   18.5881(6)
_cell_length_c                   18.6041(8)
_cell_measurement_reflns_used    7757
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.8230
_cell_measurement_theta_min      2.6460
_cell_volume                     5196.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_publication_material  'IUCr PublCIF online service'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51723
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.395
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9867
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0481
_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)+(0.0600P)²+1.2167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7643
_reflns_number_total             9867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03148b3.cif
_cod_data_source_block           2_py_wa3490
_cod_depositor_comments
'Adding full bibliography for 7717596--7717605.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717604
_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   0.966
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.78374(4) 0.43578(3) 0.80829(3) 0.03216(14) Uani 1 1 d . . . . .
C1 C 0.88370(16) 0.47138(12) 0.90166(13) 0.0557(6) Uani 1 1 d . . . . .
H1A H 0.892662 0.439754 0.946385 0.084 Uiso 1 1 calc R U . . .
H1B H 0.870670 0.520255 0.913714 0.084 Uiso 1 1 calc R U . . .
H1C H 0.937760 0.471945 0.891563 0.084 Uiso 1 1 calc R U . . .
N1 N 0.81706(9) 0.33656(8) 0.78910(8) 0.0312(3) Uani 1 1 d . . . . .
C11N C 0.76488(13) 0.30234(11) 0.72297(11) 0.0414(5) Uani 1 1 d . . . . .
H11N H 0.719599 0.328913 0.682980 0.050 Uiso 1 1 calc R U . . .
C12N C 0.77408(15) 0.23056(11) 0.71056(12) 0.0492(5) Uani 1 1 d . . . . .
H12N H 0.735778 0.208196 0.662911 0.059 Uiso 1 1 calc R U . . .
C13N C 0.83936(14) 0.19142(11) 0.76787(12) 0.0447(5) Uani 1 1 d . . . . .
H13N H 0.845941 0.141403 0.761200 0.054 Uiso 1 1 calc R U . . .
C14N C 0.89469(14) 0.22615(11) 0.83478(13) 0.0491(5) Uani 1 1 d . . . . .
H14N H 0.941360 0.200709 0.874745 0.059 Uiso 1 1 calc R U . . .
C15N C 0.88202(13) 0.29835(10) 0.84361(11) 0.0405(5) Uani 1 1 d . . . . .
H15N H 0.920881 0.321965 0.890179 0.049 Uiso 1 1 calc R U . . .
C11 C 0.73438(12) 0.48832(9) 0.70669(10) 0.0304(4) Uani 1 1 d . . . . .
C12 C 0.64038(11) 0.48854(8) 0.67969(10) 0.0275(4) Uani 1 1 d . . . . .
C13 C 0.58917(12) 0.52208(9) 0.60820(10) 0.0317(4) Uani 1 1 d . . . . .
H13 H 0.526084 0.520584 0.588610 0.038 Uiso 1 1 calc R U . . .
C14 C 0.62933(12) 0.55741(9) 0.56569(10) 0.0334(4) Uani 1 1 d . . . . .
H14 H 0.593012 0.579876 0.517426 0.040 Uiso 1 1 calc R U . . .
C15 C 0.72200(12) 0.56095(9) 0.59185(10) 0.0307(4) Uani 1 1 d . . . . .
C16 C 0.77217(12) 0.52506(9) 0.66191(10) 0.0314(4) Uani 1 1 d . . . . .
H16 H 0.835162 0.525595 0.680163 0.038 Uiso 1 1 calc R U . . .
C17 C 0.76300(13) 0.60492(10) 0.54504(11) 0.0354(4) Uani 1 1 d . . . . .
C18 C 0.86417(13) 0.59951(11) 0.57815(12) 0.0410(5) Uani 1 1 d . . . . .
H18A H 0.889561 0.617172 0.632439 0.061 Uiso 1 1 calc R U . . .
H18B H 0.886454 0.628676 0.546114 0.061 Uiso 1 1 calc R U . . .
H18C H 0.881508 0.549196 0.577167 0.061 Uiso 1 1 calc R U . . .
C19 C 0.72587(16) 0.57911(13) 0.45918(12) 0.0528(6) Uani 1 1 d . . . . .
H19A H 0.741539 0.528447 0.457551 0.079 Uiso 1 1 calc R U . . .
H19B H 0.751421 0.608124 0.429496 0.079 Uiso 1 1 calc R U . . .
H19C H 0.660966 0.584299 0.435753 0.079 Uiso 1 1 calc R U . . .
C20 C 0.73811(15) 0.68443(10) 0.54716(14) 0.0489(5) Uani 1 1 d . . . . .
H20A H 0.673202 0.689153 0.525976 0.073 Uiso 1 1 calc R U . . .
H20B H 0.761177 0.713025 0.515287 0.073 Uiso 1 1 calc R U . . .
H20C H 0.764082 0.701759 0.601577 0.073 Uiso 1 1 calc R U . . .
C21 C 0.66116(12) 0.42358(9) 0.80277(10) 0.0310(4) Uani 1 1 d . . . . .
C22 C 0.60117(12) 0.45421(8) 0.73100(10) 0.0279(4) Uani 1 1 d . . . . .
C23 C 0.51026(12) 0.45327(9) 0.71290(10) 0.0312(4) Uani 1 1 d . . . . .
H23 H 0.469986 0.473357 0.664611 0.037 Uiso 1 1 calc R U . . .
C24 C 0.47749(12) 0.42344(9) 0.76428(11) 0.0332(4) Uani 1 1 d . . . . .
H24 H 0.415141 0.423662 0.750390 0.040 Uiso 1 1 calc R U . . .
C25 C 0.53381(13) 0.39322(9) 0.83569(11) 0.0319(4) Uani 1 1 d . . . . .
C26 C 0.62543(13) 0.39405(9) 0.85249(10) 0.0340(4) Uani 1 1 d . . . . .
H26 H 0.665210 0.373261 0.900555 0.041 Uiso 1 1 calc R U . . .
C27 C 0.49962(14) 0.36243(10) 0.89461(12) 0.0404(5) Uani 1 1 d . . . . .
C28 C 0.5357(2) 0.28707(13) 0.91961(18) 0.0711(8) Uani 1 1 d . . . . .
H28A H 0.519419 0.256374 0.873016 0.107 Uiso 1 1 calc R U . . .
H28B H 0.510421 0.267177 0.954823 0.107 Uiso 1 1 calc R U . . .
H28C H 0.600704 0.289048 0.947116 0.107 Uiso 1 1 calc R U . . .
C29 C 0.5277(2) 0.41237(16) 0.96481(16) 0.0863(10) Uani 1 1 d . . . . .
H29A H 0.592677 0.417294 0.987932 0.129 Uiso 1 1 calc R U . . .
H29B H 0.508369 0.392461 1.004061 0.129 Uiso 1 1 calc R U . . .
H29C H 0.500401 0.459701 0.947871 0.129 Uiso 1 1 calc R U . . .
C30 C 0.39774(18) 0.35675(16) 0.85934(17) 0.0736(8) Uani 1 1 d . . . . .
H30A H 0.371791 0.405075 0.847976 0.110 Uiso 1 1 calc R U . . .
H30B H 0.378805 0.332830 0.896932 0.110 Uiso 1 1 calc R U . . .
H30C H 0.377579 0.328724 0.810575 0.110 Uiso 1 1 calc R U . . .
Al2 Al 0.67377(4) 0.16122(3) 0.43785(3) 0.03166(14) Uani 1 1 d . . . . .
C2 C 0.64537(16) 0.06635(11) 0.38785(13) 0.0502(5) Uani 1 1 d . . . . .
H2A H 0.687515 0.054755 0.364457 0.075 Uiso 1 1 calc R U . . .
H2B H 0.584749 0.066847 0.346708 0.075 Uiso 1 1 calc R U . . .
H2C H 0.649630 0.030002 0.427380 0.075 Uiso 1 1 calc R U . . .
N2 N 0.79722(10) 0.15095(8) 0.52325(9) 0.0340(3) Uani 1 1 d . . . . .
C21N C 0.85182(14) 0.20788(10) 0.54504(13) 0.0445(5) Uani 1 1 d . . . . .
H21N H 0.833675 0.251016 0.515413 0.053 Uiso 1 1 calc R U . . .
C22N C 0.93300(15) 0.20675(11) 0.60840(14) 0.0512(5) Uani 1 1 d . . . . .
H22N H 0.970048 0.248163 0.621842 0.061 Uiso 1 1 calc R U . . .
C23N C 0.95963(14) 0.14451(12) 0.65200(13) 0.0475(5) Uani 1 1 d . . . . .
H23N H 1.014784 0.142543 0.696641 0.057 Uiso 1 1 calc R U . . .
C24N C 0.90491(15) 0.08540(11) 0.62970(13) 0.0496(5) Uani 1 1 d . . . . .
H24N H 0.922127 0.041640 0.658288 0.060 Uiso 1 1 calc R U . . .
C25N C 0.82500(14) 0.09028(10) 0.56557(12) 0.0428(5) Uani 1 1 d . . . . .
H25N H 0.787743 0.049028 0.550452 0.051 Uiso 1 1 calc R U . . .
C31 C 0.67838(12) 0.25508(9) 0.38877(10) 0.0323(4) Uani 1 1 d . . . . .
C32 C 0.64407(11) 0.30815(9) 0.42372(9) 0.0282(4) Uani 1 1 d . . . . .
C33 C 0.64026(12) 0.37952(9) 0.39993(11) 0.0334(4) Uani 1 1 d . . . . .
H33 H 0.617872 0.415154 0.423744 0.040 Uiso 1 1 calc R U . . .
C34 C 0.66871(12) 0.39947(10) 0.34186(11) 0.0351(4) Uani 1 1 d . . . . .
H34 H 0.664815 0.448503 0.326406 0.042 Uiso 1 1 calc R U . . .
C35 C 0.70276(12) 0.34931(10) 0.30585(10) 0.0335(4) Uani 1 1 d . . . . .
C36 C 0.70662(13) 0.27762(10) 0.33095(11) 0.0352(4) Uani 1 1 d . . . . .
H36 H 0.729755 0.242439 0.307259 0.042 Uiso 1 1 calc R U . . .
C37 C 0.73944(14) 0.37126(11) 0.24493(12) 0.0406(5) Uani 1 1 d . . . . .
C38 C 0.71596(17) 0.31531(13) 0.17936(12) 0.0558(6) Uani 1 1 d . . . . .
H38A H 0.744999 0.269567 0.201437 0.084 Uiso 1 1 calc R U . . .
H38B H 0.736511 0.332046 0.139612 0.084 Uiso 1 1 calc R U . . .
H38C H 0.651316 0.308432 0.154999 0.084 Uiso 1 1 calc R U . . .
C39 C 0.84075(15) 0.37805(14) 0.28708(14) 0.0570(6) Uani 1 1 d . . . . .
H39A H 0.855673 0.414653 0.328379 0.086 Uiso 1 1 calc R U . . .
H39B H 0.865313 0.392161 0.249165 0.086 Uiso 1 1 calc R U . . .
H39C H 0.866091 0.331700 0.310680 0.086 Uiso 1 1 calc R U . . .
C40 C 0.70139(18) 0.44353(13) 0.20626(15) 0.0621(7) Uani 1 1 d . . . . .
H40A H 0.636229 0.441473 0.183838 0.093 Uiso 1 1 calc R U . . .
H40B H 0.721606 0.453505 0.164430 0.093 Uiso 1 1 calc R U . . .
H40C H 0.721992 0.481820 0.245803 0.093 Uiso 1 1 calc R U . . .
C41 C 0.60898(11) 0.20766(9) 0.49493(9) 0.0279(4) Uani 1 1 d . . . . .
C42 C 0.61088(11) 0.28340(9) 0.48347(9) 0.0267(4) Uani 1 1 d . . . . .
C43 C 0.57922(12) 0.32947(9) 0.52544(9) 0.0292(4) Uani 1 1 d . . . . .
H43 H 0.583362 0.380022 0.520165 0.035 Uiso 1 1 calc R U . . .
C44 C 0.54171(12) 0.30280(9) 0.57484(9) 0.0302(4) Uani 1 1 d . . . . .
H44 H 0.520688 0.335471 0.602714 0.036 Uiso 1 1 calc R U . . .
C45 C 0.53429(12) 0.22879(9) 0.58436(9) 0.0302(4) Uani 1 1 d . . . . .
C46 C 0.56984(12) 0.18327(9) 0.54427(9) 0.0300(4) Uani 1 1 d . . . . .
H46 H 0.567060 0.132828 0.551172 0.036 Uiso 1 1 calc R U . . .
C47 C 0.49135(14) 0.19738(9) 0.63680(10) 0.0384(4) Uani 1 1 d D . . . .
C48 C 0.5573(2) 0.15162(17) 0.70081(16) 0.0583(8) Uani 0.83 1 d D . P A 1
H48A H 0.578634 0.112889 0.677128 0.087 Uiso 0.83 1 calc R U P A 1
H48B H 0.528467 0.130806 0.732892 0.087 Uiso 0.83 1 calc R U P A 1
H48C H 0.607753 0.181401 0.734041 0.087 Uiso 0.83 1 calc R U P A 1
C49 C 0.41081(18) 0.15010(13) 0.58482(15) 0.0462(6) Uani 0.83 1 d D . P A 1
H49A H 0.432019 0.109629 0.563323 0.069 Uiso 0.83 1 calc R U P A 1
H49B H 0.369227 0.179163 0.541576 0.069 Uiso 0.83 1 calc R U P A 1
H49C H 0.380484 0.131739 0.616825 0.069 Uiso 0.83 1 calc R U P A 1
C50 C 0.4536(2) 0.25540(13) 0.67291(16) 0.0507(7) Uani 0.83 1 d D . P A 1
H50A H 0.426641 0.232652 0.705499 0.076 Uiso 0.83 1 calc R U P A 1
H50B H 0.408303 0.283182 0.630876 0.076 Uiso 0.83 1 calc R U P A 1
H50C H 0.501632 0.287561 0.705516 0.076 Uiso 0.83 1 calc R U P A 1
C48B C 0.5134(9) 0.1163(4) 0.6562(8) 0.045(3) Uiso 0.17 1 d D . P A 2
H48D H 0.577530 0.108689 0.673238 0.067 Uiso 0.17 1 calc R U P A 2
H48E H 0.481046 0.087354 0.609146 0.067 Uiso 0.17 1 calc R U P A 2
H48F H 0.495530 0.101831 0.698320 0.067 Uiso 0.17 1 calc R U P A 2
C49B C 0.3940(7) 0.2175(12) 0.6111(13) 0.107(7) Uiso 0.17 1 d D . P A 2
H49D H 0.375898 0.208890 0.654446 0.160 Uiso 0.17 1 calc R U P A 2
H49E H 0.357497 0.188031 0.565730 0.160 Uiso 0.17 1 calc R U P A 2
H49F H 0.385835 0.268440 0.596402 0.160 Uiso 0.17 1 calc R U P A 2
C50B C 0.5515(10) 0.2276(8) 0.7207(6) 0.070(4) Uiso 0.17 1 d D . P A 2
H50D H 0.535772 0.203817 0.760317 0.105 Uiso 0.17 1 calc R U P A 2
H50E H 0.542093 0.279544 0.721977 0.105 Uiso 0.17 1 calc R U P A 2
H50F H 0.614226 0.218201 0.732056 0.105 Uiso 0.17 1 calc R U P A 2
C1S C 0.88734(17) 0.39333(12) 0.52288(15) 0.0561(6) Uani 1 1 d . . . . .
H1S H 0.837039 0.388803 0.474265 0.067 Uiso 1 1 calc R U . . .
C2S C 0.97025(19) 0.40075(19) 0.52371(17) 0.0812(9) Uani 1 1 d . . . . .
H2S H 0.977738 0.401746 0.475705 0.097 Uiso 1 1 calc R U . . .
C3S C 1.0424(2) 0.4067(3) 0.5937(2) 0.1117(14) Uani 1 1 d . . . . .
H3S H 1.100130 0.412221 0.594206 0.134 Uiso 1 1 calc R U . . .
C4S C 1.0324(2) 0.4049(2) 0.66292(18) 0.0999(12) Uani 1 1 d . . . . .
H4S H 1.082945 0.408177 0.711501 0.120 Uiso 1 1 calc R U . . .
C5S C 0.9488(2) 0.39836(15) 0.66209(17) 0.0738(8) Uani 1 1 d . . . . .
H5S H 0.941216 0.397976 0.710073 0.089 Uiso 1 1 calc R U . . .
C6S C 0.87661(18) 0.39240(12) 0.59205(16) 0.0590(6) Uani 1 1 d . . . . .
H6S H 0.818756 0.387585 0.591347 0.071 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
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
C1 Al1 C11 123.36(9) . . ?
C1 Al1 C21 123.52(10) . . ?
C11 Al1 C21 89.57(8) . . ?
C1 Al1 N1 106.15(8) . . ?
C11 Al1 N1 108.65(7) . . ?
C21 Al1 N1 103.36(7) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15N N1 C11N 117.39(16) . . ?
C15N N1 Al1 123.12(12) . . ?
C11N N1 Al1 118.84(12) . . ?
N1 C11N C12N 122.83(17) . . ?
N1 C11N H11N 118.6 . . ?
C12N C11N H11N 118.6 . . ?
C11N C12N C13N 119.24(19) . . ?
C11N C12N H12N 120.4 . . ?
C13N C12N H12N 120.4 . . ?
C14N C13N C12N 118.52(19) . . ?
C14N C13N H13N 120.7 . . ?
C12N C13N H13N 120.7 . . ?
C13N C14N C15N 119.38(18) . . ?
C13N C14N H14N 120.3 . . ?
C15N C14N H14N 120.3 . . ?
N1 C15N C14N 122.58(18) . . ?
N1 C15N H15N 118.7 . . ?
C14N C15N H15N 118.7 . . ?
C16 C11 C12 118.03(15) . . ?
C16 C11 Al1 134.17(14) . . ?
C12 C11 Al1 107.74(12) . . ?
C13 C12 C11 119.15(16) . . ?
C13 C12 C22 123.25(16) . . ?
C11 C12 C22 117.57(15) . . ?
C14 C13 C12 120.79(17) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.84(16) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 116.69(16) . . ?
C16 C15 C17 123.68(16) . . ?
C14 C15 C17 119.60(15) . . ?
C15 C16 C11 123.41(17) . . ?
C15 C16 H16 118.3 . . ?
C11 C16 H16 118.3 . . ?
C18 C17 C15 113.18(15) . . ?
C18 C17 C19 107.92(17) . . ?
C15 C17 C19 110.03(15) . . ?
C18 C17 C20 108.12(15) . . ?
C15 C17 C20 108.33(16) . . ?
C19 C17 C20 109.20(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.62(17) . . ?
C26 C21 Al1 134.55(14) . . ?
C22 C21 Al1 107.82(13) . . ?
C23 C22 C21 119.40(16) . . ?
C23 C22 C12 123.33(15) . . ?
C21 C22 C12 117.22(15) . . ?
C24 C23 C22 121.08(16) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.61(17) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 116.39(16) . . ?
C24 C25 C27 122.59(17) . . ?
C26 C25 C27 121.00(16) . . ?
C21 C26 C25 123.88(17) . . ?
C21 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C29 C27 C28 110.9(2) . . ?
C29 C27 C25 108.42(17) . . ?
C28 C27 C25 110.63(17) . . ?
C29 C27 C30 108.0(2) . . ?
C28 C27 C30 106.9(2) . . ?
C25 C27 C30 111.91(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 Al2 C41 124.75(9) . . ?
C2 Al2 C31 128.22(9) . . ?
C41 Al2 C31 89.58(7) . . ?
C2 Al2 N2 105.00(8) . . ?
C41 Al2 N2 101.95(7) . . ?
C31 Al2 N2 103.41(7) . . ?
Al2 C2 H2A 109.5 . . ?
Al2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C21N N2 C25N 117.29(17) . . ?
C21N N2 Al2 120.03(12) . . ?
C25N N2 Al2 122.35(14) . . ?
N2 C21N C22N 123.03(18) . . ?
N2 C21N H21N 118.5 . . ?
C22N C21N H21N 118.5 . . ?
C21N C22N C23N 118.9(2) . . ?
C21N C22N H22N 120.6 . . ?
C23N C22N H22N 120.6 . . ?
C24N C23N C22N 118.7(2) . . ?
C24N C23N H23N 120.6 . . ?
C22N C23N H23N 120.6 . . ?
C23N C24N C25N 119.22(18) . . ?
C23N C24N H24N 120.4 . . ?
C25N C24N H24N 120.4 . . ?
N2 C25N C24N 122.8(2) . . ?
N2 C25N H25N 118.6 . . ?
C24N C25N H25N 118.6 . . ?
C36 C31 C32 117.54(16) . . ?
C36 C31 Al2 134.76(14) . . ?
C32 C31 Al2 107.70(12) . . ?
C33 C32 C31 119.49(16) . . ?
C33 C32 C42 123.13(15) . . ?
C31 C32 C42 117.36(15) . . ?
C34 C33 C32 121.01(17) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 121.54(16) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C36 116.65(16) . . ?
C34 C35 C37 122.08(16) . . ?
C36 C35 C37 121.18(16) . . ?
C31 C36 C35 123.76(17) . . ?
C31 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C38 C37 C39 109.58(18) . . ?
C38 C37 C40 107.39(18) . . ?
C39 C37 C40 108.67(19) . . ?
C38 C37 C35 111.09(17) . . ?
C39 C37 C35 108.31(16) . . ?
C40 C37 C35 111.76(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 117.62(15) . . ?
C46 C41 Al2 134.73(13) . . ?
C42 C41 Al2 107.51(12) . . ?
C43 C42 C41 119.14(15) . . ?
C43 C42 C32 123.98(15) . . ?
C41 C42 C32 116.84(15) . . ?
C44 C43 C42 121.19(15) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 121.31(16) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C46 116.72(16) . . ?
C44 C45 C47 122.79(16) . . ?
C46 C45 C47 120.48(15) . . ?
C41 C46 C45 123.87(16) . . ?
C41 C46 H46 118.1 . . ?
C45 C46 H46 118.1 . . ?
C48 C47 C50 109.95(19) . . ?
C48 C47 C45 110.40(18) . . ?
C49B C47 C45 113.8(9) . . ?
C50 C47 C45 112.63(16) . . ?
C48 C47 C49 109.3(2) . . ?
C50 C47 C49 106.1(2) . . ?
C45 C47 C49 108.35(16) . . ?
C49B C47 C48B 115.3(10) . . ?
C45 C47 C48B 113.1(5) . . ?
C49B C47 C50B 112.5(11) . . ?
C45 C47 C50B 103.2(7) . . ?
C48B C47 C50B 97.0(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48B H48D 109.5 . . ?
C47 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C49B H49D 109.5 . . ?
C47 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47 C50B H50D 109.5 . . ?
C47 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C47 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C2S C1S C6S 120.0(3) . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C1S C2S C3S 119.8(3) . . ?
C1S C2S H2S 120.1 . . ?
C3S C2S H2S 120.1 . . ?
C4S C3S C2S 120.5(3) . . ?
C4S C3S H3S 119.8 . . ?
C2S C3S H3S 119.8 . . ?
C3S C4S C5S 119.7(3) . . ?
C3S C4S H4S 120.1 . . ?
C5S C4S H4S 120.1 . . ?
C6S C5S C4S 119.8(3) . . ?
C6S C5S H5S 120.1 . . ?
C4S C5S H5S 120.1 . . ?
C5S C6S C1S 120.2(3) . . ?
C5S C6S H6S 119.9 . . ?
C1S C6S H6S 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 1.960(2) . ?
Al1 C11 1.9853(18) . ?
Al1 C21 1.9886(19) . ?
Al1 N1 1.9969(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C15N 1.340(2) . ?
N1 C11N 1.341(2) . ?
C11N C12N 1.373(3) . ?
C11N H11N 0.9500 . ?
C12N C13N 1.375(3) . ?
C12N H12N 0.9500 . ?
C13N C14N 1.370(3) . ?
C13N H13N 0.9500 . ?
C14N C15N 1.378(3) . ?
C14N H14N 0.9500 . ?
C15N H15N 0.9500 . ?
C11 C16 1.402(3) . ?
C11 C12 1.418(2) . ?
C12 C13 1.399(2) . ?
C12 C22 1.494(2) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 C17 1.535(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.525(3) . ?
C17 C19 1.537(3) . ?
C17 C20 1.538(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.394(3) . ?
C21 C22 1.418(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(3) . ?
C25 C27 1.531(3) . ?
C26 H26 0.9500 . ?
C27 C29 1.514(3) . ?
C27 C28 1.519(3) . ?
C27 C30 1.535(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Al2 C2 1.960(2) . ?
Al2 C41 1.9809(18) . ?
Al2 C31 1.9848(18) . ?
Al2 N2 2.0160(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C21N 1.340(2) . ?
N2 C25N 1.345(2) . ?
C21N C22N 1.377(3) . ?
C21N H21N 0.9500 . ?
C22N C23N 1.378(3) . ?
C22N H22N 0.9500 . ?
C23N C24N 1.373(3) . ?
C23N H23N 0.9500 . ?
C24N C25N 1.373(3) . ?
C24N H24N 0.9500 . ?
C25N H25N 0.9500 . ?
C31 C36 1.397(3) . ?
C31 C32 1.418(2) . ?
C32 C33 1.392(2) . ?
C32 C42 1.496(2) . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(2) . ?
C35 C37 1.539(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.529(3) . ?
C37 C39 1.532(3) . ?
C37 C40 1.532(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.393(2) . ?
C41 C42 1.426(2) . ?
C42 C43 1.394(2) . ?
C43 C44 1.389(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.399(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(2) . ?
C45 C47 1.533(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.507(3) . ?
C47 C49B 1.519(8) . ?
C47 C50 1.529(3) . ?
C47 C49 1.556(3) . ?
C47 C48B 1.558(7) . ?
C47 C50B 1.574(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C1S C2S 1.364(4) . ?
C1S C6S 1.368(4) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.365(4) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.364(5) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.373(4) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.365(4) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15N N1 C11N C12N 1.9(3) . . . . ?
Al1 N1 C11N C12N -169.23(18) . . . . ?
N1 C11N C12N C13N 0.0(4) . . . . ?
C11N C12N C13N C14N -1.7(3) . . . . ?
C12N C13N C14N C15N 1.7(3) . . . . ?
C11N N1 C15N C14N -1.9(3) . . . . ?
Al1 N1 C15N C14N 168.75(17) . . . . ?
C13N C14N C15N N1 0.2(3) . . . . ?
C16 C11 C12 C13 3.0(2) . . . . ?
Al1 C11 C12 C13 -179.53(12) . . . . ?
C16 C11 C12 C22 -175.30(14) . . . . ?
Al1 C11 C12 C22 2.13(17) . . . . ?
C11 C12 C13 C14 -2.8(2) . . . . ?
C22 C12 C13 C14 175.45(15) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 2.0(3) . . . . ?
C13 C14 C15 C17 -176.10(16) . . . . ?
C14 C15 C16 C11 -1.6(3) . . . . ?
C17 C15 C16 C11 176.33(16) . . . . ?
C12 C11 C16 C15 -0.8(3) . . . . ?
Al1 C11 C16 C15 -177.42(13) . . . . ?
C16 C15 C17 C18 5.8(2) . . . . ?
C14 C15 C17 C18 -176.33(16) . . . . ?
C16 C15 C17 C19 126.58(19) . . . . ?
C14 C15 C17 C19 -55.5(2) . . . . ?
C16 C15 C17 C20 -114.12(19) . . . . ?
C14 C15 C17 C20 63.8(2) . . . . ?
C26 C21 C22 C23 -0.4(2) . . . . ?
Al1 C21 C22 C23 -179.47(12) . . . . ?
C26 C21 C22 C12 177.44(14) . . . . ?
Al1 C21 C22 C12 -1.62(17) . . . . ?
C13 C12 C22 C23 -0.9(2) . . . . ?
C11 C12 C22 C23 177.39(15) . . . . ?
C13 C12 C22 C21 -178.62(15) . . . . ?
C11 C12 C22 C21 -0.4(2) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C12 C22 C23 C24 -177.10(15) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 -0.5(2) . . . . ?
C23 C24 C25 C27 177.77(16) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
Al1 C21 C26 C25 178.47(13) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C27 C25 C26 C21 -177.60(16) . . . . ?
C24 C25 C27 C29 -108.8(2) . . . . ?
C26 C25 C27 C29 69.4(2) . . . . ?
C24 C25 C27 C28 129.4(2) . . . . ?
C26 C25 C27 C28 -52.4(2) . . . . ?
C24 C25 C27 C30 10.3(3) . . . . ?
C26 C25 C27 C30 -171.52(19) . . . . ?
C25N N2 C21N C22N -0.8(3) . . . . ?
Al2 N2 C21N C22N 172.73(18) . . . . ?
N2 C21N C22N C23N -0.4(4) . . . . ?
C21N C22N C23N C24N 1.3(3) . . . . ?
C22N C23N C24N C25N -0.9(3) . . . . ?
C21N N2 C25N C24N 1.2(3) . . . . ?
Al2 N2 C25N C24N -172.22(17) . . . . ?
C23N C24N C25N N2 -0.3(3) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
Al2 C31 C32 C33 179.64(13) . . . . ?
C36 C31 C32 C42 177.85(16) . . . . ?
Al2 C31 C32 C42 -2.17(19) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C42 C32 C33 C34 -177.40(16) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C33 C34 C35 C37 -176.43(17) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
Al2 C31 C36 C35 179.96(15) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C37 C35 C36 C31 176.80(18) . . . . ?
C34 C35 C37 C38 -142.65(19) . . . . ?
C36 C35 C37 C38 40.9(3) . . . . ?
C34 C35 C37 C39 97.0(2) . . . . ?
C36 C35 C37 C39 -79.5(2) . . . . ?
C34 C35 C37 C40 -22.7(3) . . . . ?
C36 C35 C37 C40 160.80(19) . . . . ?
C46 C41 C42 C43 4.1(2) . . . . ?
Al2 C41 C42 C43 -172.24(12) . . . . ?
C46 C41 C42 C32 -173.55(14) . . . . ?
Al2 C41 C42 C32 10.13(17) . . . . ?
C33 C32 C42 C43 -5.0(3) . . . . ?
C31 C32 C42 C43 176.88(16) . . . . ?
C33 C32 C42 C41 172.49(16) . . . . ?
C31 C32 C42 C41 -5.6(2) . . . . ?
C41 C42 C43 C44 -3.4(2) . . . . ?
C32 C42 C43 C44 174.01(16) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C44 C45 C46 2.6(2) . . . . ?
C43 C44 C45 C47 -178.52(16) . . . . ?
C42 C41 C46 C45 -1.5(3) . . . . ?
Al2 C41 C46 C45 173.58(14) . . . . ?
C44 C45 C46 C41 -1.8(3) . . . . ?
C47 C45 C46 C41 179.26(16) . . . . ?
C44 C45 C47 C48 -120.1(2) . . . . ?
C46 C45 C47 C48 58.8(2) . . . . ?
C44 C45 C47 C49B 61.6(10) . . . . ?
C46 C45 C47 C49B -119.5(10) . . . . ?
C44 C45 C47 C50 3.3(3) . . . . ?
C46 C45 C47 C50 -177.89(19) . . . . ?
C44 C45 C47 C49 120.26(19) . . . . ?
C46 C45 C47 C49 -60.9(2) . . . . ?
C44 C45 C47 C48B -164.3(6) . . . . ?
C46 C45 C47 C48B 14.5(6) . . . . ?
C44 C45 C47 C50B -60.6(7) . . . . ?
C46 C45 C47 C50B 118.2(7) . . . . ?
C6S C1S C2S C3S 0.4(5) . . . . ?
C1S C2S C3S C4S 0.4(6) . . . . ?
C2S C3S C4S C5S -1.2(7) . . . . ?
C3S C4S C5S C6S 1.2(6) . . . . ?
C4S C5S C6S C1S -0.3(4) . . . . ?
C2S C1S C6S C5S -0.5(4) . . . . ?
