#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:31:37 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062673.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_7062673
loop_
_publ_author_name
'Schumann, Erik'
'Böhme, Uwe'
'Brendler, Erica'
'Mertens, Florian'
_publ_section_title
;
 Syntheses and ligand exchange experiments of N,N-dialkylcarbamate bridged
 {Al3(μ3-O)}7+ complexes
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16981
_journal_page_last               16992
_journal_paper_doi               10.1039/D3NJ02389C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C42 H74 Al3 N9 O13, 5(C6 H6), Cl'
_chemical_formula_sum            'C72 H104 Al3 Cl N9 O13'
_chemical_formula_weight         1420.03
_chemical_melting_point          496
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-07-14 deposited with the CCDC.	2023-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.685(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.0203(9)
_cell_length_b                   22.6402(6)
_cell_length_c                   27.6410(11)
_cell_measurement_reflns_used    58503
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.74
_cell_volume                     15074.6(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      153
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      ' 203 frames, detector distance = 119 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            63158
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.279
_diffrn_reflns_theta_min         2.805
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9478
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED; Stoe, 2009'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6072
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         16731
_refine_ls_number_restraints     1015
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0574
_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)+(0.0646P)²+29.1802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12445
_reflns_number_total             16731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02389c2.cif
_cod_data_source_block           es0113p_n9
_cod_depositor_comments
'Adding full bibliography for 7062672--7062674.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7062673
_shelx_shelxl_version_number     2017/1
_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   0.935
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
Cl1 Cl 0.22494(3) 0.50041(3) 0.16941(2) 0.03909(14) Uani 1 1 d . . . . .
Al1 Al -0.01444(3) 0.01922(3) 0.19283(2) 0.02610(14) Uani 1 1 d . . . . .
Al2 Al -0.04889(3) 0.06277(3) 0.28933(2) 0.02424(14) Uani 1 1 d . . . . .
Al3 Al 0.07864(3) 0.06168(3) 0.28863(2) 0.02495(14) Uani 1 1 d . . . . .
O1 O -0.06469(7) -0.03952(8) 0.20281(6) 0.0383(4) Uani 1 1 d . . . . .
O2 O -0.08853(9) -0.00766(8) 0.27059(8) 0.0530(6) Uani 1 1 d . . . . .
O3 O -0.07213(8) 0.07345(9) 0.16612(6) 0.0467(5) Uani 1 1 d . . . . .
O4 O -0.09601(7) 0.10432(9) 0.23442(6) 0.0389(4) Uani 1 1 d . . . . .
O5 O -0.01056(9) 0.02392(10) 0.34918(7) 0.0585(6) Uani 1 1 d . . . . .
O6 O 0.07654(8) 0.01742(10) 0.34499(7) 0.0558(6) Uani 1 1 d . . . . .
O7 O -0.02162(7) 0.13687(8) 0.31739(7) 0.0413(4) Uani 1 1 d . . . . .
O8 O 0.06789(7) 0.13489(7) 0.31879(7) 0.0365(4) Uani 1 1 d . . . . .
O9 O 0.10741(8) -0.00762(8) 0.26604(9) 0.0544(6) Uani 1 1 d . . . . .
O10 O 0.04002(7) -0.04114(8) 0.20119(6) 0.0380(4) Uani 1 1 d . . . . .
O11 O 0.09380(7) 0.10408(8) 0.23475(6) 0.0362(4) Uani 1 1 d . . . . .
O12 O 0.03209(8) 0.06882(9) 0.16589(6) 0.0450(5) Uani 1 1 d . . . . .
O13 O 0.00495(6) 0.04862(6) 0.25642(5) 0.0244(3) Uani 1 1 d . . . . .
N1 N -0.03970(9) -0.01904(13) 0.11861(8) 0.0492(6) Uani 1 1 d . . . . .
N2 N -0.11093(8) 0.08004(9) 0.32666(7) 0.0278(4) Uani 1 1 d . . . . .
H2 H -0.1340(12) 0.0497(13) 0.3198(11) 0.042 Uiso 1 1 d . U . . .
N3 N 0.16204(8) 0.07842(9) 0.32830(7) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.1810(13) 0.0498(14) 0.3218(11) 0.044 Uiso 1 1 d . U . . .
N4 N -0.12082(9) -0.09358(9) 0.23596(8) 0.0359(4) Uani 1 1 d . . . . .
N5 N -0.13177(9) 0.14781(11) 0.16025(8) 0.0421(5) Uani 1 1 d . . . . .
N6 N 0.04978(8) -0.03445(9) 0.40229(7) 0.0306(4) Uani 1 1 d . . . . .
N7 N 0.03616(8) 0.20523(8) 0.36052(7) 0.0303(4) Uani 1 1 d . . . . .
N8 N 0.11748(8) -0.09366(9) 0.23056(8) 0.0353(4) Uani 1 1 d . . . . .
N9 N 0.09851(9) 0.13047(10) 0.15810(8) 0.0389(5) Uani 1 1 d . . . . .
C1 C -0.09009(9) -0.04502(10) 0.23642(8) 0.0287(4) Uani 1 1 d . . . . .
C2 C -0.09835(9) 0.10679(11) 0.18834(8) 0.0311(5) Uani 1 1 d . . . . .
C3 C 0.03763(10) 0.00394(9) 0.36374(8) 0.0292(5) Uani 1 1 d . . . . .
C4 C 0.02694(9) 0.15661(9) 0.33074(7) 0.0235(4) Uani 1 1 d . . . . .
C5 C 0.08722(9) -0.04554(10) 0.23302(9) 0.0297(4) Uani 1 1 d . . . . .
C6 C 0.07353(10) 0.09972(10) 0.18774(9) 0.0308(5) Uani 1 1 d . . . . .
C7A C -0.0147(6) -0.0062(8) 0.0797(4) 0.065(3) Uani 0.60(3) 1 d . U P A 1
H7A H 0.025291 -0.016155 0.090204 0.078 Uiso 0.60(3) 1 calc R U P A 1
H7B H -0.018721 0.036236 0.070897 0.078 Uiso 0.60(3) 1 calc R U P A 1
C7B C -0.0065(6) -0.0304(11) 0.0879(7) 0.057(4) Uani 0.40(3) 1 d . . P A 2
H7C H 0.017933 -0.064504 0.100818 0.068 Uiso 0.40(3) 1 calc R U P A 2
H7D H 0.017082 0.004345 0.086555 0.068 Uiso 0.40(3) 1 calc R U P A 2
C8 C -0.04514(15) -0.0444(2) 0.03417(12) 0.0692(10) Uani 1 1 d . . . . .
H8A H -0.043465 -0.026172 0.002056 0.083 Uiso 1 1 calc R U . A 1
H8B H -0.029491 -0.084790 0.036445 0.083 Uiso 1 1 calc R U . A 1
C9 C -0.10281(14) -0.04482(18) 0.03929(11) 0.0606(9) Uani 1 1 d . . . . .
H9A H -0.119270 -0.084739 0.032480 0.073 Uiso 1 1 calc R U . . .
H9B H -0.126390 -0.016546 0.015513 0.073 Uiso 1 1 calc R U . . .
C10 C -0.09799(13) -0.0269(2) 0.09268(12) 0.0741(12) Uani 1 1 d . . . . .
H10A H -0.118385 0.010484 0.093236 0.089 Uiso 1 1 calc R U . . .
H10B H -0.114354 -0.057731 0.109668 0.089 Uiso 1 1 calc R U . . .
C11 C -0.14638(10) 0.13328(11) 0.31050(9) 0.0323(5) Uani 1 1 d . . . . .
H11A H -0.174892 0.125441 0.278538 0.039 Uiso 1 1 calc R U . . .
H11B H -0.123487 0.167216 0.305525 0.039 Uiso 1 1 calc R U . . .
C12 C -0.17379(11) 0.14648(12) 0.35238(10) 0.0407(6) Uani 1 1 d . . . . .
H12A H -0.179240 0.189496 0.355371 0.049 Uiso 1 1 calc R U . . .
H12B H -0.210213 0.126465 0.346011 0.049 Uiso 1 1 calc R U . . .
C13 C -0.13340(12) 0.12244(17) 0.39946(11) 0.0565(8) Uani 1 1 d . . . . .
H13A H -0.113914 0.155258 0.420718 0.068 Uiso 1 1 calc R U . . .
H13B H -0.153410 0.098896 0.419192 0.068 Uiso 1 1 calc R U . . .
C14 C -0.09230(11) 0.08405(12) 0.38262(8) 0.0374(5) Uani 1 1 d . . . . .
H14A H -0.054720 0.101626 0.393515 0.045 Uiso 1 1 calc R U . . .
H14B H -0.090938 0.044189 0.397626 0.045 Uiso 1 1 calc R U . . .
C15 C 0.17439(11) 0.08009(13) 0.38434(9) 0.0403(6) Uani 1 1 d . . . . .
H15A H 0.179696 0.039526 0.398197 0.048 Uiso 1 1 calc R U . . .
H15B H 0.143243 0.098632 0.394477 0.048 Uiso 1 1 calc R U . . .
C16 C 0.22690(12) 0.11587(17) 0.40387(11) 0.0572(8) Uani 1 1 d . . . . .
H16A H 0.223805 0.141645 0.431925 0.069 Uiso 1 1 calc R U . . .
H16B H 0.259322 0.089496 0.416009 0.069 Uiso 1 1 calc R U . . .
C17 C 0.23301(16) 0.15203(16) 0.36066(15) 0.0760(12) Uani 1 1 d . . . . .
H17A H 0.270178 0.145753 0.355363 0.091 Uiso 1 1 calc R U . . .
H17B H 0.228931 0.194494 0.367433 0.091 Uiso 1 1 calc R U . . .
C18 C 0.18839(10) 0.13313(11) 0.31456(10) 0.0368(5) Uani 1 1 d . . . . .
H18A H 0.160329 0.164763 0.304031 0.044 Uiso 1 1 calc R U . . .
H18B H 0.204810 0.124854 0.286454 0.044 Uiso 1 1 calc R U . . .
C19 C -0.12816(14) -0.13983(14) 0.19817(12) 0.0556(8) Uani 1 1 d . . . . .
H19A H -0.092197 -0.151125 0.192318 0.067 Uiso 1 1 calc R U . B 3
H19B H -0.153825 -0.126987 0.165972 0.067 Uiso 1 1 calc R U . B 3
C20A C -0.1529(5) -0.1911(3) 0.2212(4) 0.066(2) Uani 0.76(2) 1 d . . P C 3
H20A H -0.179501 -0.213933 0.194842 0.079 Uiso 0.76(2) 1 calc R U P C 3
H20B H -0.123369 -0.217906 0.240139 0.079 Uiso 0.76(2) 1 calc R U P C 3
C20B C -0.1777(13) -0.1735(14) 0.2072(9) 0.064(5) Uani 0.24(2) 1 d . U P C 4
H20C H -0.212312 -0.161071 0.182303 0.076 Uiso 0.24(2) 1 calc R U P C 4
H20D H -0.172764 -0.216462 0.203145 0.076 Uiso 0.24(2) 1 calc R U P C 4
C21 C -0.18131(18) -0.16177(16) 0.25511(17) 0.0771(12) Uani 1 1 d . . . . .
H21A H -0.182808 -0.188465 0.283082 0.093 Uiso 1 1 calc R U . C 3
H21B H -0.219727 -0.150996 0.236542 0.093 Uiso 1 1 calc R U . C 3
C22 C -0.14827(12) -0.10729(12) 0.27501(11) 0.0441(6) Uani 1 1 d . . . . .
H22A H -0.172801 -0.074547 0.279341 0.053 Uiso 1 1 calc R U . . .
H22B H -0.120807 -0.115250 0.307569 0.053 Uiso 1 1 calc R U . . .
C23 C -0.13570(16) 0.15799(18) 0.10724(11) 0.0671(10) Uani 1 1 d . . . . .
H23A H -0.144006 0.120741 0.087908 0.081 Uiso 1 1 calc R U . D 5
H23B H -0.100567 0.174520 0.103107 0.081 Uiso 1 1 calc R U . D 5
C24A C -0.1817(6) 0.2008(7) 0.0902(4) 0.080(3) Uani 0.55(2) 1 d . U P E 5
H24A H -0.218520 0.181502 0.083464 0.096 Uiso 0.55(2) 1 calc R U P E 5
H24B H -0.179018 0.222997 0.060139 0.096 Uiso 0.55(2) 1 calc R U P E 5
C25A C -0.1690(8) 0.2428(6) 0.1403(4) 0.078(3) Uani 0.55(2) 1 d . U P E 5
H25A H -0.134685 0.266251 0.144640 0.094 Uiso 0.55(2) 1 calc R U P E 5
H25B H -0.200521 0.269279 0.140238 0.094 Uiso 0.55(2) 1 calc R U P E 5
C24B C -0.1618(7) 0.2234(7) 0.1011(6) 0.074(4) Uani 0.45(2) 1 d . U P E 6
H24C H -0.132204 0.253754 0.109753 0.089 Uiso 0.45(2) 1 calc R U P E 6
H24D H -0.184713 0.230245 0.066311 0.089 Uiso 0.45(2) 1 calc R U P E 6
C25B C -0.1959(8) 0.2246(7) 0.1367(4) 0.073(3) Uani 0.45(2) 1 d . U P E 6
H25C H -0.231954 0.204652 0.122412 0.087 Uiso 0.45(2) 1 calc R U P E 6
H25D H -0.202785 0.265621 0.145713 0.087 Uiso 0.45(2) 1 calc R U P E 6
C26 C -0.16200(16) 0.19201(17) 0.18086(13) 0.0667(10) Uani 1 1 d . . . . .
H26A H -0.140263 0.205572 0.214471 0.080 Uiso 1 1 calc R U . E 5
H26B H -0.198386 0.176822 0.183034 0.080 Uiso 1 1 calc R U . E 5
C27 C 0.01130(12) -0.05263(16) 0.43032(10) 0.0511(8) Uani 1 1 d . . . . .
H27A H -0.018649 -0.077675 0.409546 0.061 Uiso 1 1 calc R U . . .
H27B H -0.005461 -0.018004 0.442499 0.061 Uiso 1 1 calc R U . . .
C28 C 0.04810(13) -0.08777(17) 0.47425(12) 0.0612(9) Uani 1 1 d . . . . .
H28A H 0.063167 -0.061902 0.503657 0.073 Uiso 1 1 calc R U . . .
H28B H 0.026993 -0.120378 0.484284 0.073 Uiso 1 1 calc R U . . .
C29 C 0.09411(12) -0.11151(13) 0.45389(11) 0.0490(7) Uani 1 1 d . . . . .
H29A H 0.127994 -0.119305 0.481425 0.059 Uiso 1 1 calc R U . . .
H29B H 0.082565 -0.148476 0.434796 0.059 Uiso 1 1 calc R U . . .
C30 C 0.10399(10) -0.06303(13) 0.41999(10) 0.0415(6) Uani 1 1 d . . . . .
H30A H 0.132347 -0.034853 0.438748 0.050 Uiso 1 1 calc R U . . .
H30B H 0.116248 -0.079436 0.391556 0.050 Uiso 1 1 calc R U . . .
C31 C -0.00720(12) 0.23645(12) 0.37626(11) 0.0464(7) Uani 1 1 d D . . . .
H31A H -0.015279 0.217965 0.405972 0.056 Uiso 1 1 calc R U . F 7
H31B H -0.041843 0.240030 0.348739 0.056 Uiso 1 1 calc R U . F 7
C32A C 0.0245(2) 0.2988(2) 0.3896(2) 0.0430(15) Uani 0.626(10) 1 d D . P G 7
H32A H 0.021017 0.322658 0.358875 0.052 Uiso 0.626(10) 1 calc R U P G 7
H32B H 0.009341 0.321715 0.413406 0.052 Uiso 0.626(10) 1 calc R U P G 7
C33A C 0.0850(2) 0.2819(2) 0.4136(2) 0.0411(13) Uani 0.626(10) 1 d D . P G 7
H33A H 0.110734 0.315264 0.414079 0.049 Uiso 0.626(10) 1 calc R U P G 7
H33B H 0.090801 0.265965 0.447971 0.049 Uiso 0.626(10) 1 calc R U P G 7
C32B C 0.0172(3) 0.2823(3) 0.4127(3) 0.0370(19) Uani 0.374(10) 1 d D . P G 8
H32C H 0.033284 0.266391 0.446922 0.044 Uiso 0.374(10) 1 calc R U P G 8
H32D H -0.009189 0.314602 0.413672 0.044 Uiso 0.374(10) 1 calc R U P G 8
C33B C 0.0616(4) 0.3005(3) 0.3866(4) 0.041(2) Uani 0.374(10) 1 d D . P G 8
H33C H 0.089859 0.326512 0.408460 0.049 Uiso 0.374(10) 1 calc R U P G 8
H33D H 0.044789 0.321113 0.354513 0.049 Uiso 0.374(10) 1 calc R U P G 8
C34 C 0.08988(13) 0.23484(14) 0.37653(13) 0.0560(8) Uani 1 1 d D . . . .
H34A H 0.099431 0.252787 0.347284 0.067 Uiso 1 1 calc R U . G 7
H34B H 0.119276 0.206221 0.392486 0.067 Uiso 1 1 calc R U . G 7
C35 C 0.17011(12) -0.10844(12) 0.26719(13) 0.0535(8) Uani 1 1 d . . . . .
H35A H 0.163833 -0.124823 0.298411 0.064 Uiso 1 1 calc R U . . .
H35B H 0.194592 -0.073445 0.275622 0.064 Uiso 1 1 calc R U . . .
C36 C 0.19436(13) -0.15452(15) 0.23942(16) 0.0693(11) Uani 1 1 d . . . . .
H36A H 0.217031 -0.135688 0.219388 0.083 Uiso 1 1 calc R U . . .
H36B H 0.217867 -0.182791 0.263255 0.083 Uiso 1 1 calc R U . . .
C37 C 0.14492(14) -0.18508(14) 0.20593(14) 0.0598(8) Uani 1 1 d . . . . .
H37A H 0.131207 -0.216521 0.224402 0.072 Uiso 1 1 calc R U . . .
H37B H 0.154233 -0.202791 0.176480 0.072 Uiso 1 1 calc R U . . .
C38 C 0.10202(12) -0.13654(13) 0.18977(11) 0.0471(7) Uani 1 1 d . . . . .
H38A H 0.103802 -0.118783 0.157509 0.057 Uiso 1 1 calc R U . . .
H38B H 0.064075 -0.151873 0.186106 0.057 Uiso 1 1 calc R U . . .
C39 C 0.14747(14) 0.16742(16) 0.17778(12) 0.0596(9) Uani 1 1 d . . . . .
H39A H 0.180793 0.143137 0.192550 0.072 Uiso 1 1 calc R U . H 9
H39B H 0.141727 0.195383 0.203455 0.072 Uiso 1 1 calc R U . H 9
C40A C 0.1526(7) 0.2003(7) 0.1303(5) 0.068(3) Uani 0.46(2) 1 d . U P I 9
H40A H 0.131606 0.237819 0.126066 0.081 Uiso 0.46(2) 1 calc R U P I 9
H40B H 0.192009 0.209194 0.132765 0.081 Uiso 0.46(2) 1 calc R U P I 9
C41A C 0.1297(7) 0.1610(9) 0.0881(6) 0.064(3) Uani 0.46(2) 1 d . . P I 9
H41A H 0.157920 0.132221 0.083853 0.077 Uiso 0.46(2) 1 calc R U P I 9
H41B H 0.115870 0.183570 0.056540 0.077 Uiso 0.46(2) 1 calc R U P I 9
C40B C 0.1692(6) 0.1766(8) 0.1325(4) 0.072(3) Uani 0.54(2) 1 d . U P I 10
H40C H 0.192893 0.143372 0.127698 0.086 Uiso 0.54(2) 1 calc R U P I 10
H40D H 0.190056 0.214105 0.134716 0.086 Uiso 0.54(2) 1 calc R U P I 10
C41B C 0.1117(7) 0.1788(7) 0.0891(5) 0.065(3) Uani 0.54(2) 1 d . . P I 10
H41C H 0.092228 0.216790 0.089342 0.078 Uiso 0.54(2) 1 calc R U P I 10
H41D H 0.117774 0.172636 0.055498 0.078 Uiso 0.54(2) 1 calc R U P I 10
C42 C 0.08051(13) 0.12879(14) 0.10328(10) 0.0497(7) Uani 1 1 d . . . . .
H42A H 0.045039 0.150198 0.090145 0.060 Uiso 1 1 calc R U . I 9
H42B H 0.076081 0.087632 0.090727 0.060 Uiso 1 1 calc R U . I 9
C43 C 0.09957(17) 0.41842(16) -0.01142(13) 0.0637(9) Uani 1 1 d G . . . .
H43 H 0.096589 0.441823 -0.040560 0.076 Uiso 1 1 calc R U . . .
C44 C 0.07904(16) 0.36201(17) -0.01595(13) 0.0672(9) Uani 1 1 d . . . . .
H44 H 0.060937 0.346178 -0.048028 0.081 Uiso 1 1 calc R U . . .
C45 C 0.08518(18) 0.32848(16) 0.02712(15) 0.0748(11) Uani 1 1 d . . . . .
H45 H 0.071480 0.289153 0.024878 0.090 Uiso 1 1 calc R U . . .
C46 C 0.11134(16) 0.35258(17) 0.07330(12) 0.0636(9) Uani 1 1 d . . . . .
H46 H 0.116422 0.329410 0.102853 0.076 Uiso 1 1 calc R U . . .
C47 C 0.12952(12) 0.40818(16) 0.07671(12) 0.0555(8) Uani 1 1 d . . . . .
H47 H 0.146262 0.424709 0.108829 0.067 Uiso 1 1 calc R U . . .
C48 C 0.12447(15) 0.44109(15) 0.03535(14) 0.0624(8) Uani 1 1 d . . . . .
H48 H 0.138227 0.480407 0.038429 0.075 Uiso 1 1 calc R U . . .
C49 C 0.60031(19) 0.1233(2) 0.03733(19) 0.1090(17) Uani 1 1 d DG . . . .
H49 H 0.598094 0.082551 0.044829 0.131 Uiso 1 1 calc R U . . .
C50 C 0.5587(2) 0.1491(2) -0.00028(19) 0.1126(18) Uani 1 1 d D . . . .
H50 H 0.529009 0.125517 -0.019238 0.135 Uiso 1 1 calc R U . . .
C51 C 0.5599(2) 0.2090(2) -0.01062(18) 0.1088(17) Uani 1 1 d D . . . .
H51 H 0.530110 0.227513 -0.034501 0.131 Uiso 1 1 calc R U . . .
C52 C 0.6063(2) 0.24089(19) 0.01517(17) 0.1162(19) Uani 1 1 d D U . . .
H52 H 0.608557 0.281557 0.007489 0.139 Uiso 1 1 calc R U . . .
C53 C 0.6496(2) 0.21560(16) 0.05178(18) 0.1063(16) Uani 1 1 d D . . . .
H53 H 0.681422 0.238109 0.068018 0.128 Uiso 1 1 calc R U . . .
C54 C 0.64516(19) 0.15658(16) 0.06411(17) 0.0900(13) Uani 1 1 d D . . . .
H54 H 0.672781 0.139093 0.090784 0.108 Uiso 1 1 calc R U . . .
C55 C 0.250000 0.5380(2) 0.000000 0.0507(10) Uani 1 2 d S T P . .
H55 H 0.250002 0.496087 -0.000001 0.061 Uiso 1 2 calc R U P . .
C56 C 0.24894(11) 0.56817(15) 0.04311(11) 0.0498(7) Uani 1 1 d . . . . .
H56 H 0.248051 0.547145 0.072624 0.060 Uiso 1 1 calc R U . . .
C57 C 0.24917(11) 0.62930(15) 0.04298(11) 0.0497(7) Uani 1 1 d . . . . .
H57 H 0.248752 0.650270 0.072647 0.060 Uiso 1 1 calc R U . . .
C58 C 0.250000 0.66006(19) 0.000000 0.0493(9) Uani 1 2 d S T P . .
H58 H 0.250000 0.702018 0.000001 0.059 Uiso 1 2 calc R U P . .
C59 C 0.49566(17) 0.26007(17) 0.33632(14) 0.0680(9) Uani 1 1 d G . . . .
H59 H 0.490370 0.290852 0.357918 0.082 Uiso 1 1 calc R U . . .
C60 C 0.49305(17) 0.20208(18) 0.35054(14) 0.0722(10) Uani 1 1 d . . . . .
H60 H 0.485480 0.193199 0.381628 0.087 Uiso 1 1 calc R U . . .
C61 C 0.50128(15) 0.15711(15) 0.32020(13) 0.0614(8) Uani 1 1 d . . . . .
H61 H 0.499763 0.117165 0.330280 0.074 Uiso 1 1 calc R U . . .
C62 C 0.51169(15) 0.17011(15) 0.27526(13) 0.0617(9) Uani 1 1 d . . . . .
H62 H 0.517302 0.139327 0.253797 0.074 Uiso 1 1 calc R U . . .
C63 C 0.51396(15) 0.22891(16) 0.26136(13) 0.0636(9) Uani 1 1 d . . . . .
H63 H 0.521353 0.238103 0.230254 0.076 Uiso 1 1 calc R U . . .
C64 C 0.50572(13) 0.27371(14) 0.29176(13) 0.0553(7) Uani 1 1 d . . . . .
H64 H 0.507024 0.313748 0.281857 0.066 Uiso 1 1 calc R U . . .
C65 C 0.31386(16) 0.50138(19) 0.39624(12) 0.0849(12) Uani 1 1 d DG . . . .
H65 H 0.341735 0.497345 0.427150 0.102 Uiso 1 1 calc R U . . .
C66 C 0.32785(15) 0.49482(17) 0.35130(12) 0.0739(10) Uani 1 1 d D . . . .
H66 H 0.365350 0.487701 0.351581 0.089 Uiso 1 1 calc R U . . .
C67 C 0.28743(14) 0.49860(15) 0.30614(12) 0.0711(10) Uani 1 1 d D . . . .
H67 H 0.296809 0.493654 0.275302 0.085 Uiso 1 1 calc R U . . .
C68 C 0.23324(14) 0.50966(17) 0.30632(13) 0.0808(12) Uani 1 1 d D . . . .
H68 H 0.205149 0.511359 0.275363 0.097 Uiso 1 1 calc R U . . .
C69 C 0.21921(15) 0.51830(19) 0.35094(14) 0.0936(15) Uani 1 1 d D . . . .
H69 H 0.181959 0.527335 0.350349 0.112 Uiso 1 1 calc R U . . .
C70 C 0.25953(16) 0.51379(19) 0.39662(14) 0.0956(15) Uani 1 1 d D . . . .
H70 H 0.250161 0.519066 0.427438 0.115 Uiso 1 1 calc R U . . .
C71 C 0.750000 0.7684(3) 0.000000 0.138(3) Uani 1 2 d DGS TU P . .
H71 H 0.749999 0.726409 0.000000 0.166 Uiso 1 2 calc R U P . .
C72 C 0.7575(3) 0.79937(18) 0.04481(17) 0.1202(19) Uani 1 1 d D U . . .
H72 H 0.761652 0.778437 0.075395 0.144 Uiso 1 1 calc R U . . .
C73 C 0.75885(19) 0.86072(18) 0.04513(14) 0.0910(13) Uani 1 1 d D . . . .
H73 H 0.765795 0.881770 0.075936 0.109 Uiso 1 1 calc R U . . .
C74 C 0.750000 0.8909(3) 0.000000 0.0796(15) Uani 1 2 d DS T P . .
H74 H 0.749997 0.932873 0.000000 0.096 Uiso 1 2 calc R U P . .
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 2 30 0.0523
-30 0 7 0.3256
-29 30 6 0.1993
0 -1 0 0.1971
-1 1 -30 0.0573
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
O13 Al1 O3 96.66(8) . . ?
O13 Al1 O10 98.66(7) . . ?
O3 Al1 O10 164.50(8) . . ?
O13 Al1 O1 97.46(7) . . ?
O3 Al1 O1 92.63(10) . . ?
O10 Al1 O1 87.70(9) . . ?
O13 Al1 O12 97.49(7) . . ?
O3 Al1 O12 86.98(10) . . ?
O10 Al1 O12 88.71(9) . . ?
O1 Al1 O12 164.98(8) . . ?
O13 Al1 N1 177.19(9) . . ?
O3 Al1 N1 83.85(9) . . ?
O10 Al1 N1 80.97(9) . . ?
O1 Al1 N1 79.75(9) . . ?
O12 Al1 N1 85.29(9) . . ?
O13 Al2 O2 96.79(8) . . ?
O13 Al2 O5 94.90(8) . . ?
O2 Al2 O5 87.21(12) . . ?
O13 Al2 O7 97.20(7) . . ?
O2 Al2 O7 165.99(8) . . ?
O5 Al2 O7 90.71(10) . . ?
O13 Al2 O4 94.02(7) . . ?
O2 Al2 O4 91.87(10) . . ?
O5 Al2 O4 171.08(8) . . ?
O7 Al2 O4 88.04(9) . . ?
O13 Al2 N2 179.29(8) . . ?
O2 Al2 N2 83.64(8) . . ?
O5 Al2 N2 85.69(8) . . ?
O7 Al2 N2 82.39(8) . . ?
O4 Al2 N2 85.39(7) . . ?
O13 Al3 O6 93.84(8) . . ?
O13 Al3 O11 95.08(7) . . ?
O6 Al3 O11 170.33(9) . . ?
O13 Al3 O9 97.31(8) . . ?
O6 Al3 O9 85.96(11) . . ?
O11 Al3 O9 89.19(10) . . ?
O13 Al3 O8 96.31(7) . . ?
O6 Al3 O8 93.59(10) . . ?
O11 Al3 O8 89.15(8) . . ?
O9 Al3 O8 166.38(8) . . ?
O13 Al3 N3 177.40(8) . . ?
O6 Al3 N3 84.82(8) . . ?
O11 Al3 N3 86.42(8) . . ?
O9 Al3 N3 84.83(8) . . ?
O8 Al3 N3 81.57(8) . . ?
C1 O1 Al1 131.19(15) . . ?
C1 O2 Al2 133.20(16) . . ?
C2 O3 Al1 129.92(15) . . ?
C2 O4 Al2 132.73(16) . . ?
C3 O5 Al2 131.93(16) . . ?
C3 O6 Al3 132.39(17) . . ?
C4 O7 Al2 130.48(15) . . ?
C4 O8 Al3 132.49(15) . . ?
C5 O9 Al3 133.60(16) . . ?
C5 O10 Al1 129.95(15) . . ?
C6 O11 Al3 131.18(16) . . ?
C6 O12 Al1 130.47(15) . . ?
Al1 O13 Al3 119.78(8) . . ?
Al1 O13 Al2 120.02(8) . . ?
Al3 O13 Al2 120.17(8) . . ?
C7B N1 C10 111.7(7) . . ?
C7A N1 C10 103.9(6) . . ?
C7B N1 Al1 126.6(7) . . ?
C7A N1 Al1 124.5(4) . . ?
C10 N1 Al1 121.02(18) . . ?
C11 N2 C14 104.77(17) . . ?
C11 N2 Al2 117.24(14) . . ?
C14 N2 Al2 116.82(14) . . ?
C11 N2 H2 105.2(19) . . ?
C14 N2 H2 105.8(19) . . ?
Al2 N2 H2 105.9(19) . . ?
C15 N3 C18 105.04(18) . . ?
C15 N3 Al3 116.14(15) . . ?
C18 N3 Al3 117.19(15) . . ?
C15 N3 H3 105(2) . . ?
C18 N3 H3 106(2) . . ?
Al3 N3 H3 106(2) . . ?
C1 N4 C19 123.9(2) . . ?
C1 N4 C22 123.4(2) . . ?
C19 N4 C22 112.6(2) . . ?
C2 N5 C23 123.4(2) . . ?
C2 N5 C26 123.6(2) . . ?
C23 N5 C26 112.4(2) . . ?
C3 N6 C27 124.5(2) . . ?
C3 N6 C30 122.8(2) . . ?
C27 N6 C30 112.68(19) . . ?
C4 N7 C31 123.8(2) . . ?
C4 N7 C34 123.3(2) . . ?
C31 N7 C34 112.7(2) . . ?
C5 N8 C38 123.0(2) . . ?
C5 N8 C35 124.4(2) . . ?
C38 N8 C35 112.5(2) . . ?
C6 N9 C42 123.6(2) . . ?
C6 N9 C39 123.2(2) . . ?
C42 N9 C39 113.2(2) . . ?
O2 C1 O1 124.3(2) . . ?
O2 C1 N4 117.3(2) . . ?
O1 C1 N4 118.3(2) . . ?
O4 C2 O3 125.2(2) . . ?
O4 C2 N5 117.7(2) . . ?
O3 C2 N5 117.1(2) . . ?
O5 C3 O6 124.5(2) . . ?
O5 C3 N6 118.8(2) . . ?
O6 C3 N6 116.7(2) . . ?
O7 C4 O8 125.2(2) . . ?
O7 C4 N7 117.42(19) . . ?
O8 C4 N7 117.35(19) . . ?
O9 C5 O10 124.4(2) . . ?
O9 C5 N8 118.1(2) . . ?
O10 C5 N8 117.4(2) . . ?
O12 C6 O11 125.8(2) . . ?
O12 C6 N9 116.8(2) . . ?
O11 C6 N9 117.4(2) . . ?
N1 C7A C8 106.5(6) . . ?
N1 C7A H7A 110.4 . . ?
C8 C7A H7A 110.4 . . ?
N1 C7A H7B 110.4 . . ?
C8 C7A H7B 110.4 . . ?
H7A C7A H7B 108.6 . . ?
N1 C7B C8 107.7(10) . . ?
N1 C7B H7C 110.2 . . ?
C8 C7B H7C 110.2 . . ?
N1 C7B H7D 110.2 . . ?
C8 C7B H7D 110.2 . . ?
H7C C7B H7D 108.5 . . ?
C9 C8 C7A 101.7(6) . . ?
C9 C8 C7B 106.0(6) . . ?
C9 C8 H8A 111.4 . . ?
C7A C8 H8A 111.4 . . ?
C9 C8 H8B 111.4 . . ?
C7A C8 H8B 111.4 . . ?
H8A C8 H8B 109.3 . . ?
C8 C9 C10 105.6(2) . . ?
C8 C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
C8 C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
N1 C10 C9 108.7(3) . . ?
N1 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N1 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C12 106.49(18) . . ?
N2 C11 H11A 110.4 . . ?
C12 C11 H11A 110.4 . . ?
N2 C11 H11B 110.4 . . ?
C12 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C13 C12 C11 104.4(2) . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C14 C13 C12 107.0(2) . . ?
C14 C13 H13A 110.3 . . ?
C12 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
N2 C14 C13 107.8(2) . . ?
N2 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
N2 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
N3 C15 C16 107.4(2) . . ?
N3 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
N3 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C17 C16 C15 106.0(2) . . ?
C17 C16 H16A 110.5 . . ?
C15 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 107.9(2) . . ?
C16 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
C16 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
N3 C18 C17 107.2(2) . . ?
N3 C18 H18A 110.3 . . ?
C17 C18 H18A 110.3 . . ?
N3 C18 H18B 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
N4 C19 C20A 103.5(3) . . ?
N4 C19 C20B 101.1(9) . . ?
N4 C19 H19A 111.1 . . ?
C20A C19 H19A 111.1 . . ?
N4 C19 H19B 111.1 . . ?
C20A C19 H19B 111.1 . . ?
H19A C19 H19B 109.0 . . ?
C21 C20A C19 104.0(4) . . ?
C21 C20A H20A 111.0 . . ?
C19 C20A H20A 111.0 . . ?
C21 C20A H20B 111.0 . . ?
C19 C20A H20B 111.0 . . ?
H20A C20A H20B 109.0 . . ?
C21 C20B C19 109.0(12) . . ?
C21 C20B H20C 109.9 . . ?
C19 C20B H20C 109.9 . . ?
C21 C20B H20D 109.9 . . ?
C19 C20B H20D 109.9 . . ?
H20C C20B H20D 108.3 . . ?
C20B C21 C22 109.7(8) . . ?
C20A C21 C22 106.8(3) . . ?
C20A C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
C20A C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
N4 C22 C21 103.0(2) . . ?
N4 C22 H22A 111.2 . . ?
C21 C22 H22A 111.2 . . ?
N4 C22 H22B 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
N5 C23 C24A 104.9(5) . . ?
N5 C23 C24B 99.6(6) . . ?
N5 C23 H23A 110.8 . . ?
C24A C23 H23A 110.8 . . ?
N5 C23 H23B 110.8 . . ?
C24A C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24A C25A 98.9(9) . . ?
C23 C24A H24A 112.0 . . ?
C25A C24A H24A 112.0 . . ?
C23 C24A H24B 112.0 . . ?
C25A C24A H24B 112.0 . . ?
H24A C24A H24B 109.7 . . ?
C26 C25A C24A 97.8(10) . . ?
C26 C25A H25A 112.2 . . ?
C24A C25A H25A 112.2 . . ?
C26 C25A H25B 112.2 . . ?
C24A C25A H25B 112.2 . . ?
H25A C25A H25B 109.8 . . ?
C25B C24B C23 103.8(10) . . ?
C25B C24B H24C 111.0 . . ?
C23 C24B H24C 111.0 . . ?
C25B C24B H24D 111.0 . . ?
C23 C24B H24D 111.0 . . ?
H24C C24B H24D 109.0 . . ?
C24B C25B C26 103.7(11) . . ?
C24B C25B H25C 111.0 . . ?
C26 C25B H25C 111.0 . . ?
C24B C25B H25D 111.0 . . ?
C26 C25B H25D 111.0 . . ?
H25C C25B H25D 109.0 . . ?
N5 C26 C25B 105.1(5) . . ?
N5 C26 C25A 101.0(4) . . ?
N5 C26 H26A 111.6 . . ?
C25A C26 H26A 111.6 . . ?
N5 C26 H26B 111.6 . . ?
C25A C26 H26B 111.6 . . ?
H26A C26 H26B 109.4 . . ?
N6 C27 C28 103.1(2) . . ?
N6 C27 H27A 111.1 . . ?
C28 C27 H27A 111.1 . . ?
N6 C27 H27B 111.1 . . ?
C28 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?
C29 C28 C27 104.2(2) . . ?
C29 C28 H28A 110.9 . . ?
C27 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C27 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
C30 C29 C28 104.0(2) . . ?
C30 C29 H29A 111.0 . . ?
C28 C29 H29A 111.0 . . ?
C30 C29 H29B 111.0 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
N6 C30 C29 103.7(2) . . ?
N6 C30 H30A 111.0 . . ?
C29 C30 H30A 111.0 . . ?
N6 C30 H30B 111.0 . . ?
C29 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
N7 C31 C32B 110.2(4) . . ?
N7 C31 C32A 97.6(3) . . ?
N7 C31 H31A 112.2 . . ?
C32A C31 H31A 112.2 . . ?
N7 C31 H31B 112.2 . . ?
C32A C31 H31B 112.2 . . ?
H31A C31 H31B 109.8 . . ?
C33A C32A C31 104.3(3) . . ?
C33A C32A H32A 110.9 . . ?
C31 C32A H32A 110.9 . . ?
C33A C32A H32B 110.9 . . ?
C31 C32A H32B 110.9 . . ?
H32A C32A H32B 108.9 . . ?
C34 C33A C32A 97.8(4) . . ?
C34 C33A H33A 112.2 . . ?
C32A C33A H33A 112.2 . . ?
C34 C33A H33B 112.2 . . ?
C32A C33A H33B 112.2 . . ?
H33A C33A H33B 109.8 . . ?
C31 C32B C33B 95.0(6) . . ?
C31 C32B H32C 112.7 . . ?
C33B C32B H32C 112.7 . . ?
C31 C32B H32D 112.7 . . ?
C33B C32B H32D 112.7 . . ?
H32C C32B H32D 110.2 . . ?
C32B C33B C34 103.2(5) . . ?
C32B C33B H33C 111.1 . . ?
C34 C33B H33C 111.1 . . ?
C32B C33B H33D 111.1 . . ?
C34 C33B H33D 111.1 . . ?
H33C C33B H33D 109.1 . . ?
N7 C34 C33A 107.1(3) . . ?
N7 C34 C33B 93.5(3) . . ?
N7 C34 H34A 110.3 . . ?
C33A C34 H34A 110.3 . . ?
N7 C34 H34B 110.3 . . ?
C33A C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
N8 C35 C36 102.4(2) . . ?
N8 C35 H35A 111.3 . . ?
C36 C35 H35A 111.3 . . ?
N8 C35 H35B 111.3 . . ?
C36 C35 H35B 111.3 . . ?
H35A C35 H35B 109.2 . . ?
C37 C36 C35 104.7(3) . . ?
C37 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C36 C37 C38 104.3(2) . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
N8 C38 C37 103.6(2) . . ?
N8 C38 H38A 111.0 . . ?
C37 C38 H38A 111.0 . . ?
N8 C38 H38B 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
N9 C39 C40B 102.9(4) . . ?
N9 C39 C40A 102.3(5) . . ?
N9 C39 H39A 111.3 . . ?
C40A C39 H39A 111.3 . . ?
N9 C39 H39B 111.3 . . ?
C40A C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
C41A C40A C39 106.4(11) . . ?
C41A C40A H40A 110.5 . . ?
C39 C40A H40A 110.5 . . ?
C41A C40A H40B 110.5 . . ?
C39 C40A H40B 110.5 . . ?
H40A C40A H40B 108.6 . . ?
C40A C41A C42 103.6(12) . . ?
C40A C41A H41A 111.0 . . ?
C42 C41A H41A 111.0 . . ?
C40A C41A H41B 111.0 . . ?
C42 C41A H41B 111.0 . . ?
H41A C41A H41B 109.0 . . ?
C39 C40B C41B 100.1(10) . . ?
C39 C40B H40C 111.8 . . ?
C41B C40B H40C 111.8 . . ?
C39 C40B H40D 111.8 . . ?
C41B C40B H40D 111.8 . . ?
H40C C40B H40D 109.5 . . ?
C42 C41B C40B 102.0(11) . . ?
C42 C41B H41C 111.4 . . ?
C40B C41B H41C 111.4 . . ?
C42 C41B H41D 111.4 . . ?
C40B C41B H41D 111.4 . . ?
H41C C41B H41D 109.2 . . ?
N9 C42 C41B 102.6(6) . . ?
N9 C42 C41A 102.7(6) . . ?
N9 C42 H42A 111.2 . . ?
C41A C42 H42A 111.2 . . ?
N9 C42 H42B 111.2 . . ?
C41A C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
C44 C43 C48 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C48 C43 H43 120.1 . . ?
C43 C44 C45 118.7(3) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C50 C49 C54 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C54 C49 H49 119.8 . . ?
C49 C50 C51 120.9(5) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 117.7(4) . . ?
C50 C51 H51 121.2 . . ?
C52 C51 H51 121.2 . . ?
C51 C52 C53 122.5(4) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C52 C53 C54 118.4(4) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
C49 C54 C53 119.8(4) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C56 C55 C56 120.7(4) 2 . ?
C56 C55 H55 119.6 2 . ?
C56 C55 H55 119.6 . . ?
C55 C56 C57 119.4(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C57 119.5(4) . 2 ?
C57 C58 H58 120.3 . . ?
C57 C58 H58 120.3 2 . ?
C64 C59 C60 120.7(3) . . ?
C64 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C60 119.5(3) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C63 119.3(3) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 121.0(3) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C59 C64 C63 119.0(3) . . ?
C59 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C66 C65 C70 120.8(3) . . ?
C66 C65 H65 119.6 . . ?
C70 C65 H65 119.6 . . ?
C67 C66 C65 120.2(3) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C68 C67 C66 119.2(3) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
C67 C68 C69 121.0(3) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C68 C69 C70 120.1(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C65 118.6(3) . . ?
C69 C70 H70 120.7 . . ?
C65 C70 H70 120.7 . . ?
C72 C71 C72 119.4(7) . 2_655 ?
C72 C71 H71 120.3 . . ?
C72 C71 H71 120.3 2_655 . ?
C73 C72 C71 120.5(6) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 119.3(5) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C73 C74 C73 120.9(6) . 2_655 ?
C73 C74 H74 119.5 . . ?
C73 C74 H74 119.5 2_655 . ?
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 O13 1.8186(15) . ?
Al1 O3 1.8867(19) . ?
Al1 O10 1.8994(18) . ?
Al1 O1 1.9007(18) . ?
Al1 O12 1.9079(18) . ?
Al1 N1 2.158(2) . ?
Al2 O13 1.8458(16) . ?
Al2 O2 1.8753(19) . ?
Al2 O5 1.8900(18) . ?
Al2 O7 1.8961(18) . ?
Al2 O4 1.9002(17) . ?
Al2 N2 2.1197(19) . ?
Al3 O13 1.8416(16) . ?
Al3 O6 1.8651(19) . ?
Al3 O11 1.8944(17) . ?
Al3 O9 1.9007(19) . ?
Al3 O8 1.9068(17) . ?
Al3 N3 2.113(2) . ?
O1 C1 1.266(3) . ?
O2 C1 1.260(3) . ?
O3 C2 1.263(3) . ?
O4 C2 1.260(3) . ?
O5 C3 1.248(3) . ?
O6 C3 1.258(3) . ?
O7 C4 1.253(3) . ?
O8 C4 1.258(3) . ?
O9 C5 1.255(3) . ?
O10 C5 1.271(3) . ?
O11 C6 1.265(3) . ?
O12 C6 1.261(3) . ?
N1 C7B 1.362(16) . ?
N1 C7A 1.413(9) . ?
N1 C10 1.452(4) . ?
N2 C11 1.492(3) . ?
N2 C14 1.493(3) . ?
N2 H2 0.88(3) . ?
N3 C15 1.496(3) . ?
N3 C18 1.500(3) . ?
N3 H3 0.85(3) . ?
N4 C1 1.340(3) . ?
N4 C19 1.455(3) . ?
N4 C22 1.461(3) . ?
N5 C2 1.347(3) . ?
N5 C23 1.460(3) . ?
N5 C26 1.460(4) . ?
N6 C3 1.345(3) . ?
N6 C27 1.449(3) . ?
N6 C30 1.463(3) . ?
N7 C4 1.356(3) . ?
N7 C31 1.456(3) . ?
N7 C34 1.459(3) . ?
N8 C5 1.339(3) . ?
N8 C38 1.459(3) . ?
N8 C35 1.466(3) . ?
N9 C6 1.350(3) . ?
N9 C42 1.460(3) . ?
N9 C39 1.462(4) . ?
C7A C8 1.546(11) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C7B C8 1.571(15) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8 C9 1.487(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.504(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.526(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.513(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.513(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.490(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.511(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20A 1.531(6) . ?
C19 C20B 1.532(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20A C21 1.478(7) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20B C21 1.38(2) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21 C22 1.504(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24A 1.481(10) . ?
C23 C24B 1.609(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24A C25A 1.64(2) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26 1.582(11) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C24B C25B 1.47(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26 1.481(10) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.533(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.510(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32B 1.460(7) . ?
C31 C32A 1.614(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32A C33A 1.528(7) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34 1.505(5) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C32B C33B 1.537(10) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34 1.701(8) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.516(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.499(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.517(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40B 1.506(11) . ?
C39 C40A 1.544(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40A C41A 1.45(2) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42 1.582(14) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C40B C41B 1.60(3) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42 1.487(13) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.370(5) . ?
C43 C48 1.374(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.333(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.342(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.386(2) . ?
C49 C54 1.388(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.379(4) 2 ?
C55 C56 1.379(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.358(5) . ?
C59 C60 1.377(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.370(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.368(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.391(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.368(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.3866(19) . ?
C65 C70 1.391(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.3803(19) . ?
C66 H66 0.9500 . ?
C67 C68 1.3800(19) . ?
C67 H67 0.9500 . ?
C68 C69 1.385(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.391(2) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.392(2) . ?
C71 C72 1.392(2) 2_655 ?
C71 H71 0.9500 . ?
C72 C73 1.390(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.3866(19) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Cl1 0.88(3) 2.62(3) 3.401(2) 147(2) 4_445 yes
N3 H3 Cl1 0.85(3) 2.57(3) 3.330(2) 150(3) 7 yes
C7B^b H7D^b O12 0.99 2.58 3.081(17) 111.6 . yes
C10 H10A O3 0.99 2.48 2.998(4) 112.0 . yes
C11 H11B O7 0.99 2.57 3.077(3) 111.4 . yes
C12 H12B Cl1 0.99 2.89 3.538(3) 123.5 4_445 yes
C14 H14A O7 0.99 2.59 3.087(3) 111.3 . yes
C15 H15B O8 0.99 2.54 3.052(3) 111.7 . yes
C18 H18A O8 0.99 2.55 3.049(3) 111.3 . yes
C22 H22A Cl1 0.99 2.75 3.685(3) 156.7 4_445 yes
C35 H35B Cl1 0.99 2.73 3.669(3) 158.9 7 yes
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
O13 Al2 O2 C1 -18.2(3) . . . . ?
O5 Al2 O2 C1 -112.8(3) . . . . ?
O7 Al2 O2 C1 165.5(3) . . . . ?
O4 Al2 O2 C1 76.1(3) . . . . ?
N2 Al2 O2 C1 161.2(3) . . . . ?
O13 Al1 O3 C2 -17.8(3) . . . . ?
O10 Al1 O3 C2 170.9(3) . . . . ?
O1 Al1 O3 C2 80.0(2) . . . . ?
O12 Al1 O3 C2 -115.0(2) . . . . ?
N1 Al1 O3 C2 159.4(3) . . . . ?
O13 Al2 O5 C3 9.5(3) . . . . ?
O2 Al2 O5 C3 106.1(3) . . . . ?
O7 Al2 O5 C3 -87.8(3) . . . . ?
N2 Al2 O5 C3 -170.1(3) . . . . ?
O13 Al3 O6 C3 -24.6(3) . . . . ?
O9 Al3 O6 C3 -121.7(3) . . . . ?
O8 Al3 O6 C3 72.0(3) . . . . ?
N3 Al3 O6 C3 153.2(3) . . . . ?
O13 Al2 O7 C4 -30.1(2) . . . . ?
O2 Al2 O7 C4 146.2(4) . . . . ?
O5 Al2 O7 C4 65.0(2) . . . . ?
O4 Al2 O7 C4 -123.9(2) . . . . ?
N2 Al2 O7 C4 150.5(2) . . . . ?
O13 Al1 O10 C5 -24.1(2) . . . . ?
O3 Al1 O10 C5 147.2(3) . . . . ?
O1 Al1 O10 C5 -121.3(2) . . . . ?
O12 Al1 O10 C5 73.3(2) . . . . ?
N1 Al1 O10 C5 158.8(2) . . . . ?
O13 Al3 O11 C6 -31.6(2) . . . . ?
O9 Al3 O11 C6 65.6(2) . . . . ?
O8 Al3 O11 C6 -127.9(2) . . . . ?
N3 Al3 O11 C6 150.5(2) . . . . ?
O3 Al1 O13 Al3 -132.92(10) . . . . ?
O10 Al1 O13 Al3 44.73(11) . . . . ?
O1 Al1 O13 Al3 133.53(10) . . . . ?
O12 Al1 O13 Al3 -45.10(11) . . . . ?
O3 Al1 O13 Al2 49.26(11) . . . . ?
O10 Al1 O13 Al2 -133.09(10) . . . . ?
O1 Al1 O13 Al2 -44.29(11) . . . . ?
O12 Al1 O13 Al2 137.08(10) . . . . ?
O6 Al3 O13 Al1 -126.66(11) . . . . ?
O11 Al3 O13 Al1 49.58(11) . . . . ?
O9 Al3 O13 Al1 -40.25(12) . . . . ?
O8 Al3 O13 Al1 139.29(10) . . . . ?
O6 Al3 O13 Al2 51.15(12) . . . . ?
O11 Al3 O13 Al2 -132.60(10) . . . . ?
O9 Al3 O13 Al2 137.56(11) . . . . ?
O8 Al3 O13 Al2 -42.90(11) . . . . ?
O2 Al2 O13 Al1 43.82(12) . . . . ?
O5 Al2 O13 Al1 131.59(12) . . . . ?
O7 Al2 O13 Al1 -137.08(10) . . . . ?
O4 Al2 O13 Al1 -48.55(11) . . . . ?
O2 Al2 O13 Al3 -133.99(11) . . . . ?
O5 Al2 O13 Al3 -46.22(12) . . . . ?
O7 Al2 O13 Al3 45.11(11) . . . . ?
O4 Al2 O13 Al3 133.64(10) . . . . ?
Al2 O2 C1 O1 -4.8(4) . . . . ?
Al2 O2 C1 N4 175.2(2) . . . . ?
Al1 O1 C1 O2 4.2(4) . . . . ?
Al1 O1 C1 N4 -175.89(17) . . . . ?
C19 N4 C1 O2 178.1(3) . . . . ?
C22 N4 C1 O2 -5.3(4) . . . . ?
C19 N4 C1 O1 -1.9(4) . . . . ?
C22 N4 C1 O1 174.8(2) . . . . ?
Al2 O4 C2 O3 10.5(4) . . . . ?
Al2 O4 C2 N5 -170.15(18) . . . . ?
Al1 O3 C2 O4 -10.7(4) . . . . ?
Al1 O3 C2 N5 169.95(19) . . . . ?
C23 N5 C2 O4 176.0(3) . . . . ?
C26 N5 C2 O4 4.7(4) . . . . ?
C23 N5 C2 O3 -4.6(4) . . . . ?
C26 N5 C2 O3 -175.9(3) . . . . ?
Al2 O5 C3 O6 16.9(4) . . . . ?
Al2 O5 C3 N6 -163.5(2) . . . . ?
Al3 O6 C3 O5 -7.3(4) . . . . ?
Al3 O6 C3 N6 173.12(19) . . . . ?
C27 N6 C3 O5 -3.1(4) . . . . ?
C30 N6 C3 O5 176.1(2) . . . . ?
C27 N6 C3 O6 176.5(3) . . . . ?
C30 N6 C3 O6 -4.3(3) . . . . ?
Al2 O7 C4 O8 15.4(4) . . . . ?
Al2 O7 C4 N7 -164.51(16) . . . . ?
Al3 O8 C4 O7 -12.4(4) . . . . ?
Al3 O8 C4 N7 167.53(16) . . . . ?
C31 N7 C4 O7 -2.1(3) . . . . ?
C34 N7 C4 O7 -176.4(3) . . . . ?
C31 N7 C4 O8 178.0(2) . . . . ?
C34 N7 C4 O8 3.6(3) . . . . ?
Al3 O9 C5 O10 8.5(4) . . . . ?
Al3 O9 C5 N8 -172.3(2) . . . . ?
Al1 O10 C5 O9 -1.2(4) . . . . ?
Al1 O10 C5 N8 179.61(17) . . . . ?
C38 N8 C5 O9 -171.2(3) . . . . ?
C35 N8 C5 O9 6.9(4) . . . . ?
C38 N8 C5 O10 8.0(4) . . . . ?
C35 N8 C5 O10 -173.8(3) . . . . ?
Al1 O12 C6 O11 0.2(4) . . . . ?
Al1 O12 C6 N9 179.78(18) . . . . ?
Al3 O11 C6 O12 9.0(4) . . . . ?
Al3 O11 C6 N9 -170.51(17) . . . . ?
C42 N9 C6 O12 -0.9(4) . . . . ?
C39 N9 C6 O12 -178.9(3) . . . . ?
C42 N9 C6 O11 178.7(3) . . . . ?
C39 N9 C6 O11 0.7(4) . . . . ?
C10 N1 C7A C8 -36.7(13) . . . . ?
Al1 N1 C7A C8 178.8(5) . . . . ?
C10 N1 C7B C8 3.2(18) . . . . ?
Al1 N1 C7B C8 -167.4(6) . . . . ?
N1 C7A C8 C9 34.8(13) . . . . ?
N1 C7B C8 C9 -4.8(17) . . . . ?
C7A C8 C9 C10 -18.3(8) . . . . ?
C7B C8 C9 C10 4.4(10) . . . . ?
C7B N1 C10 C9 -0.5(12) . . . . ?
C7A N1 C10 C9 24.7(9) . . . . ?
Al1 N1 C10 C9 170.8(3) . . . . ?
C8 C9 C10 N1 -2.7(5) . . . . ?
C14 N2 C11 C12 -31.3(3) . . . . ?
Al2 N2 C11 C12 -162.67(16) . . . . ?
N2 C11 C12 C13 27.7(3) . . . . ?
C11 C12 C13 C14 -13.4(3) . . . . ?
C11 N2 C14 C13 22.8(3) . . . . ?
Al2 N2 C14 C13 154.3(2) . . . . ?
C12 C13 C14 N2 -5.6(3) . . . . ?
C18 N3 C15 C16 -26.0(3) . . . . ?
Al3 N3 C15 C16 -157.2(2) . . . . ?
N3 C15 C16 C17 20.0(4) . . . . ?
C15 C16 C17 C18 -6.1(4) . . . . ?
C15 N3 C18 C17 22.0(3) . . . . ?
Al3 N3 C18 C17 152.6(2) . . . . ?
C16 C17 C18 N3 -9.9(4) . . . . ?
C1 N4 C19 C20A 165.9(6) . . . . ?
C22 N4 C19 C20A -11.1(6) . . . . ?
C1 N4 C19 C20B -165.2(16) . . . . ?
C22 N4 C19 C20B 17.9(16) . . . . ?
N4 C19 C20A C21 26.4(9) . . . . ?
N4 C19 C20B C21 -21(3) . . . . ?
C19 C20B C21 C22 18(3) . . . . ?
C19 C20A C21 C22 -32.6(9) . . . . ?
C1 N4 C22 C21 174.6(3) . . . . ?
C19 N4 C22 C21 -8.4(4) . . . . ?
C20B C21 C22 N4 -6.2(19) . . . . ?
C20A C21 C22 N4 25.5(7) . . . . ?
C2 N5 C23 C24A 173.1(8) . . . . ?
C26 N5 C23 C24A -14.8(9) . . . . ?
C2 N5 C23 C24B -160.2(8) . . . . ?
C26 N5 C23 C24B 11.9(8) . . . . ?
N5 C23 C24A C25A 39.0(14) . . . . ?
C23 C24A C25A C26 -48.4(15) . . . . ?
N5 C23 C24B C25B -31.5(17) . . . . ?
C23 C24B C25B C26 40(2) . . . . ?
C2 N5 C26 C25B -176.2(9) . . . . ?
C23 N5 C26 C25B 11.6(10) . . . . ?
C2 N5 C26 C25A 154.3(8) . . . . ?
C23 N5 C26 C25A -17.8(8) . . . . ?
C24B C25B C26 N5 -32.3(19) . . . . ?
C24A C25A C26 N5 39.4(13) . . . . ?
C3 N6 C27 C28 -171.2(3) . . . . ?
C30 N6 C27 C28 9.5(3) . . . . ?
N6 C27 C28 C29 -27.5(4) . . . . ?
C27 C28 C29 C30 35.5(3) . . . . ?
C3 N6 C30 C29 -166.9(2) . . . . ?
C27 N6 C30 C29 12.4(3) . . . . ?
C28 C29 C30 N6 -29.3(3) . . . . ?
C4 N7 C31 C32B 173.3(4) . . . . ?
C34 N7 C31 C32B -11.8(5) . . . . ?
C4 N7 C31 C32A -158.8(3) . . . . ?
C34 N7 C31 C32A 16.1(4) . . . . ?
N7 C31 C32A C33A -38.1(5) . . . . ?
C31 C32A C33A C34 44.6(5) . . . . ?
N7 C31 C32B C33B 38.4(7) . . . . ?
C31 C32B C33B C34 -48.8(7) . . . . ?
C4 N7 C34 C33A -173.5(3) . . . . ?
C31 N7 C34 C33A 11.5(4) . . . . ?
C4 N7 C34 C33B 156.4(4) . . . . ?
C31 N7 C34 C33B -18.6(4) . . . . ?
C32A C33A C34 N7 -34.7(5) . . . . ?
C32B C33B C34 N7 42.3(6) . . . . ?
C5 N8 C35 C36 -163.7(3) . . . . ?
C38 N8 C35 C36 14.6(4) . . . . ?
N8 C35 C36 C37 -30.6(4) . . . . ?
C35 C36 C37 C38 35.7(4) . . . . ?
C5 N8 C38 C37 -174.6(3) . . . . ?
C35 N8 C38 C37 7.0(3) . . . . ?
C36 C37 C38 N8 -26.1(4) . . . . ?
C6 N9 C39 C40B 163.6(9) . . . . ?
C42 N9 C39 C40B -14.6(9) . . . . ?
C6 N9 C39 C40A -170.5(8) . . . . ?
C42 N9 C39 C40A 11.3(9) . . . . ?
N9 C39 C40A C41A -29.4(18) . . . . ?
C39 C40A C41A C42 35(2) . . . . ?
N9 C39 C40B C41B 34.5(14) . . . . ?
C39 C40B C41B C42 -44.0(17) . . . . ?
C6 N9 C42 C41B 167.7(8) . . . . ?
C39 N9 C42 C41B -14.1(8) . . . . ?
C6 N9 C42 C41A -169.1(8) . . . . ?
C39 N9 C42 C41A 9.1(8) . . . . ?
C40B C41B C42 N9 34.9(14) . . . . ?
C40A C41A C42 N9 -27.2(17) . . . . ?
C48 C43 C44 C45 -1.5(6) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C44 C45 C46 C47 1.5(6) . . . . ?
C45 C46 C47 C48 -2.3(6) . . . . ?
C46 C47 C48 C43 1.1(5) . . . . ?
C44 C43 C48 C47 0.8(6) . . . . ?
C54 C49 C50 C51 -2.5(10) . . . . ?
C49 C50 C51 C52 5.1(9) . . . . ?
C50 C51 C52 C53 -2.7(9) . . . . ?
C51 C52 C53 C54 -2.2(9) . . . . ?
C50 C49 C54 C53 -2.6(9) . . . . ?
C52 C53 C54 C49 4.9(8) . . . . ?
C56 C55 C56 C57 -0.26(19) 2 . . . ?
C55 C56 C57 C58 0.5(4) . . . . ?
C56 C57 C58 C57 -0.26(19) . . . 2 ?
C64 C59 C60 C61 0.8(6) . . . . ?
C59 C60 C61 C62 -0.6(6) . . . . ?
C60 C61 C62 C63 0.3(6) . . . . ?
C61 C62 C63 C64 -0.3(6) . . . . ?
C60 C59 C64 C63 -0.8(6) . . . . ?
C62 C63 C64 C59 0.6(5) . . . . ?
C70 C65 C66 C67 -2.2(7) . . . . ?
C65 C66 C67 C68 0.8(6) . . . . ?
C66 C67 C68 C69 1.5(6) . . . . ?
C67 C68 C69 C70 -2.4(6) . . . . ?
C68 C69 C70 C65 0.9(7) . . . . ?
C66 C65 C70 C69 1.3(7) . . . . ?
C72 C71 C72 C73 -1.6(4) 2_655 . . . ?
C71 C72 C73 C74 3.1(8) . . . . ?
C72 C73 C74 C73 -1.6(4) . . . 2_655 ?
