#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:31:37 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062674.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_7062674
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         'C45 H63 Al3 N9 O13, 4(C H Cl3), Cl'
_chemical_formula_sum            'C49 H67 Al3 Cl13 N9 O13'
_chemical_formula_weight         1531.90
_chemical_melting_point          455
_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     direct
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-04-19 deposited with the CCDC.	2023-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8674(2)
_cell_length_b                   25.1293(4)
_cell_length_c                   22.9381(3)
_cell_measurement_reflns_used    165289
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      1.58
_cell_volume                     7413.31(19)
_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      183
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      ' 394 frames, detector distance = 114 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            130269
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.779
_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    0.578
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.8536
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED; Stoe, 2009'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         16985
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0448
_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)+(0.0482P)²+5.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14773
_reflns_number_total             16985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02389c2.cif
_cod_data_source_block           es1432_sq2
_cod_depositor_comments
'Adding full bibliography for 7062672--7062674.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062674
_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   0.781
_shelx_estimated_absorpt_t_max   0.802
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
Cl1 Cl 0.74842(4) 0.42351(2) 0.18138(2) 0.04432(12) Uani 1 1 d . . . . .
Al1 Al 0.53385(4) 0.73700(2) 0.54594(2) 0.02086(10) Uani 1 1 d . . . . .
Al2 Al 0.77276(4) 0.73870(2) 0.57896(2) 0.02025(10) Uani 1 1 d . . . . .
Al3 Al 0.69753(3) 0.73505(2) 0.44687(2) 0.02034(10) Uani 1 1 d . . . . .
O1 O 0.54984(9) 0.69123(5) 0.61060(5) 0.0295(3) Uani 1 1 d . . . . .
O2 O 0.72243(9) 0.68259(5) 0.62558(5) 0.0289(3) Uani 1 1 d . . . . .
O3 O 0.54472(9) 0.79745(5) 0.59509(6) 0.0327(3) Uani 1 1 d . . . . .
O4 O 0.71072(9) 0.78993(5) 0.62763(5) 0.0302(3) Uani 1 1 d . . . . .
O5 O 0.86064(9) 0.68817(5) 0.54456(5) 0.0299(3) Uani 1 1 d . . . . .
O6 O 0.79168(10) 0.67733(5) 0.45366(5) 0.0291(3) Uani 1 1 d . . . . .
O7 O 0.84834(10) 0.79477(5) 0.54643(5) 0.0308(3) Uani 1 1 d . . . . .
O8 O 0.80809(9) 0.78397(5) 0.45109(5) 0.0289(3) Uani 1 1 d . . . . .
O9 O 0.59407(9) 0.68561(5) 0.42261(5) 0.0312(3) Uani 1 1 d . . . . .
O10 O 0.49171(9) 0.67756(5) 0.50015(5) 0.0290(2) Uani 1 1 d . . . . .
O11 O 0.60837(9) 0.79097(5) 0.42288(5) 0.0309(3) Uani 1 1 d . . . . .
O12 O 0.48160(9) 0.78377(5) 0.48793(5) 0.0313(3) Uani 1 1 d . . . . .
O13 O 0.66803(8) 0.73660(4) 0.52402(5) 0.0208(2) Uani 1 1 d . . . . .
N1 N 0.37729(11) 0.73659(6) 0.57173(6) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.89181(11) 0.74208(6) 0.64552(6) 0.0247(3) Uani 1 1 d . . . . .
N3 N 0.73857(10) 0.73417(6) 0.35775(6) 0.0233(3) Uani 1 1 d . . . . .
N4 N 0.61213(11) 0.63991(7) 0.68259(6) 0.0317(3) Uani 1 1 d . . . . .
N5 N 0.61603(12) 0.86052(6) 0.65169(7) 0.0342(3) Uani 1 1 d . . . . .
N6 N 0.92688(12) 0.62816(7) 0.48415(6) 0.0315(3) Uani 1 1 d . . . . .
N7 N 0.93001(11) 0.84210(6) 0.47957(6) 0.0272(3) Uani 1 1 d . . . . .
N8 N 0.45344(12) 0.63413(7) 0.41712(7) 0.0343(3) Uani 1 1 d . . . . .
N9 N 0.47039(12) 0.84485(6) 0.41788(6) 0.0307(3) Uani 1 1 d . . . . .
C1 C 0.62888(12) 0.67279(6) 0.63788(7) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.62453(13) 0.81422(7) 0.62347(7) 0.0247(3) Uani 1 1 d . . . . .
C3 C 0.85702(12) 0.66615(7) 0.49462(7) 0.0234(3) Uani 1 1 d . . . . .
C4 C 0.85904(12) 0.80559(6) 0.49276(7) 0.0223(3) Uani 1 1 d . . . . .
C5 C 0.51547(12) 0.66729(6) 0.44786(7) 0.0242(3) Uani 1 1 d . . . . .
C6 C 0.52263(12) 0.80504(7) 0.44420(7) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.32898(13) 0.69096(8) 0.58514(8) 0.0299(3) Uani 1 1 d . . . . .
H7 H 0.366773 0.658561 0.583318 0.036 Uiso 1 1 calc R U . . .
C8 C 0.22665(14) 0.68930(9) 0.60146(9) 0.0378(4) Uani 1 1 d . . . . .
H8 H 0.195082 0.656416 0.611095 0.045 Uiso 1 1 calc R U . . .
C9 C 0.17110(15) 0.73605(10) 0.60354(9) 0.0415(5) Uani 1 1 d . . . . .
H9 H 0.100096 0.735857 0.613711 0.050 Uiso 1 1 calc R U . . .
C10 C 0.22006(14) 0.78295(9) 0.59068(8) 0.0369(4) Uani 1 1 d . . . . .
H10 H 0.183695 0.815773 0.592580 0.044 Uiso 1 1 calc R U . . .
C11 C 0.32270(13) 0.78190(8) 0.57496(7) 0.0298(3) Uani 1 1 d . . . . .
H11 H 0.355958 0.814527 0.566077 0.036 Uiso 1 1 calc R U . . .
C12 C 0.92531(13) 0.78940(8) 0.66617(7) 0.0297(3) Uani 1 1 d . . . . .
H12 H 0.900570 0.820952 0.647616 0.036 Uiso 1 1 calc R U . . .
C13 C 0.99440(15) 0.79386(9) 0.71339(8) 0.0367(4) Uani 1 1 d . . . . .
H13 H 1.016846 0.827858 0.726822 0.044 Uiso 1 1 calc R U . . .
C14 C 1.03019(15) 0.74810(10) 0.74068(8) 0.0408(5) Uani 1 1 d . . . . .
H14 H 1.075384 0.750153 0.774162 0.049 Uiso 1 1 calc R U . . .
C15 C 0.99937(15) 0.69952(9) 0.71861(8) 0.0378(4) Uani 1 1 d . . . . .
H15 H 1.025529 0.667507 0.735512 0.045 Uiso 1 1 calc R U . . .
C16 C 0.92946(13) 0.69791(8) 0.67126(7) 0.0296(3) Uani 1 1 d . . . . .
H16 H 0.907506 0.664263 0.656559 0.036 Uiso 1 1 calc R U . . .
C17 C 0.75912(13) 0.78026(7) 0.33056(7) 0.0271(3) Uani 1 1 d . . . . .
H17 H 0.748747 0.812684 0.350860 0.033 Uiso 1 1 calc R U . . .
C18 C 0.79472(15) 0.78247(9) 0.27428(8) 0.0355(4) Uani 1 1 d . . . . .
H18 H 0.808248 0.815740 0.256384 0.043 Uiso 1 1 calc R U . . .
C19 C 0.81023(17) 0.73540(9) 0.24459(8) 0.0417(5) Uani 1 1 d . . . . .
H19 H 0.836121 0.735728 0.206265 0.050 Uiso 1 1 calc R U . . .
C20 C 0.78742(17) 0.68785(9) 0.27165(8) 0.0391(4) Uani 1 1 d . . . . .
H20 H 0.795930 0.654991 0.251889 0.047 Uiso 1 1 calc R U . . .
C21 C 0.75188(14) 0.68885(7) 0.32816(7) 0.0298(4) Uani 1 1 d . . . . .
H21 H 0.736365 0.656068 0.346592 0.036 Uiso 1 1 calc R U . . .
C22 C 0.50860(15) 0.62763(10) 0.70336(9) 0.0431(5) Uani 1 1 d . . . . .
H22A H 0.472829 0.601100 0.677911 0.052 Uiso 1 1 calc R U . . .
H22B H 0.465186 0.660072 0.705231 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5315(2) 0.60524(14) 0.76348(12) 0.0694(9) Uani 1 1 d . . . . .
H23A H 0.531109 0.633780 0.793231 0.083 Uiso 1 1 calc R U . . .
H23B H 0.479446 0.578002 0.773461 0.083 Uiso 1 1 calc R U . . .
C24 C 0.6357(2) 0.58139(13) 0.76026(12) 0.0656(8) Uani 1 1 d . . . . .
H24A H 0.631054 0.544681 0.744746 0.079 Uiso 1 1 calc R U . . .
H24B H 0.670559 0.580343 0.799355 0.079 Uiso 1 1 calc R U . . .
C25 C 0.69496(16) 0.61679(9) 0.71957(9) 0.0408(5) Uani 1 1 d . . . . .
H25A H 0.734084 0.644688 0.741414 0.049 Uiso 1 1 calc R U . . .
H25B H 0.743864 0.595854 0.696253 0.049 Uiso 1 1 calc R U . . .
C26 C 0.52261(17) 0.89369(8) 0.64860(11) 0.0444(5) Uani 1 1 d . . . . .
H26A H 0.469680 0.880751 0.675613 0.053 Uiso 1 1 calc R U . . .
H26B H 0.491944 0.894751 0.608491 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5642(2) 0.94779(10) 0.66712(14) 0.0663(8) Uani 1 1 d . . . . .
H27A H 0.589160 0.967882 0.633171 0.080 Uiso 1 1 calc R U . . .
H27B H 0.509999 0.968925 0.686214 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6523(2) 0.93516(11) 0.70924(16) 0.0735(9) Uani 1 1 d . . . . .
H28A H 0.626346 0.927128 0.748445 0.088 Uiso 1 1 calc R U . . .
H28B H 0.701971 0.965198 0.712369 0.088 Uiso 1 1 calc R U . . .
C29 C 0.70322(18) 0.88635(9) 0.68287(12) 0.0514(6) Uani 1 1 d . . . . .
H29A H 0.758229 0.896660 0.655849 0.062 Uiso 1 1 calc R U . . .
H29B H 0.733564 0.862843 0.713585 0.062 Uiso 1 1 calc R U . . .
C30 C 1.00784(15) 0.61123(9) 0.52624(9) 0.0411(5) Uani 1 1 d . . . . .
H30A H 0.979213 0.587503 0.556224 0.049 Uiso 1 1 calc R U . . .
H30B H 1.041462 0.642207 0.545696 0.049 Uiso 1 1 calc R U . . .
C31 C 1.08391(17) 0.58163(10) 0.48850(11) 0.0499(6) Uani 1 1 d . . . . .
H31A H 1.136215 0.606222 0.472791 0.060 Uiso 1 1 calc R U . . .
H31B H 1.120171 0.553136 0.510932 0.060 Uiso 1 1 calc R U . . .
C32 C 1.01526(18) 0.55852(10) 0.43996(11) 0.0491(5) Uani 1 1 d . . . . .
H32A H 0.981609 0.525231 0.452652 0.059 Uiso 1 1 calc R U . . .
H32B H 1.055920 0.551038 0.404960 0.059 Uiso 1 1 calc R U . . .
C33 C 0.93475(15) 0.60187(8) 0.42755(8) 0.0351(4) Uani 1 1 d . . . . .
H33A H 0.958611 0.626973 0.397520 0.042 Uiso 1 1 calc R U . . .
H33B H 0.867191 0.586418 0.414463 0.042 Uiso 1 1 calc R U . . .
C34 C 1.00294(16) 0.86480(8) 0.52290(8) 0.0385(4) Uani 1 1 d . . . . .
H34A H 1.019083 0.839267 0.554789 0.046 Uiso 0.647(13) 1 calc R U P A 1
H34B H 0.975540 0.898084 0.539651 0.046 Uiso 0.647(13) 1 calc R U P A 1
H34C H 1.047617 0.836881 0.541011 0.046 Uiso 0.353(13) 1 calc R U P A 2
H34D H 0.965767 0.883729 0.553840 0.046 Uiso 0.353(13) 1 calc R U P A 2
C35A C 1.1007(4) 0.8758(3) 0.48550(17) 0.0422(12) Uani 0.647(13) 1 d . . P A 1
H35A H 1.145406 0.903979 0.502999 0.051 Uiso 0.647(13) 1 calc R U P A 1
H35B H 1.142347 0.843149 0.480051 0.051 Uiso 0.647(13) 1 calc R U P A 1
C36A C 1.0467(10) 0.8944(5) 0.4275(6) 0.055(3) Uani 0.647(13) 1 d . . P A 1
H36A H 1.022819 0.931718 0.430359 0.066 Uiso 0.647(13) 1 calc R U P A 1
H36B H 1.094361 0.891328 0.394574 0.066 Uiso 0.647(13) 1 calc R U P A 1
C35B C 1.0648(9) 0.9022(5) 0.4882(3) 0.047(3) Uani 0.353(13) 1 d . . P A 2
H35C H 1.136837 0.904734 0.504345 0.057 Uiso 0.353(13) 1 calc R U P A 2
H35D H 1.033158 0.938105 0.488059 0.057 Uiso 0.353(13) 1 calc R U P A 2
C36B C 1.0636(16) 0.8797(7) 0.4283(11) 0.040(3) Uani 0.353(13) 1 d . . P A 2
H36C H 1.117162 0.851634 0.424957 0.048 Uiso 0.353(13) 1 calc R U P A 2
H36D H 1.076331 0.907751 0.399133 0.048 Uiso 0.353(13) 1 calc R U P A 2
C37 C 0.95496(15) 0.85648(8) 0.41974(8) 0.0340(4) Uani 1 1 d . . . . .
H37A H 0.895292 0.874273 0.399624 0.041 Uiso 0.647(13) 1 calc R U P A 1
H37B H 0.974402 0.824646 0.397113 0.041 Uiso 0.647(13) 1 calc R U P A 1
H37C H 0.905572 0.883177 0.403367 0.041 Uiso 0.353(13) 1 calc R U P A 2
H37D H 0.955071 0.824864 0.393991 0.041 Uiso 0.353(13) 1 calc R U P A 2
C38 C 0.47224(18) 0.62034(10) 0.35653(9) 0.0478(6) Uani 1 1 d . . . . .
H38A H 0.541702 0.604001 0.352710 0.057 Uiso 1 1 calc R U . . .
H38B H 0.467067 0.652114 0.331080 0.057 Uiso 1 1 calc R U . . .
C39 C 0.38618(18) 0.58060(10) 0.34143(10) 0.0489(5) Uani 1 1 d . . . . .
H39A H 0.363363 0.583724 0.299947 0.059 Uiso 1 1 calc R U . . .
H39B H 0.409702 0.543681 0.349117 0.059 Uiso 1 1 calc R U . . .
C40 C 0.29927(17) 0.59597(10) 0.38135(10) 0.0469(5) Uani 1 1 d . . . . .
H40A H 0.252416 0.565449 0.387909 0.056 Uiso 1 1 calc R U . . .
H40B H 0.258010 0.625924 0.364789 0.056 Uiso 1 1 calc R U . . .
C41 C 0.35606(15) 0.61229(9) 0.43768(9) 0.0403(5) Uani 1 1 d . . . . .
H41A H 0.316301 0.639454 0.458895 0.048 Uiso 1 1 calc R U . . .
H41B H 0.368806 0.581245 0.463496 0.048 Uiso 1 1 calc R U . . .
C42 C 0.50337(17) 0.87065(9) 0.36445(8) 0.0403(4) Uani 1 1 d . . . . .
H42A H 0.521687 0.844063 0.334626 0.048 Uiso 1 1 calc R U . . .
H42B H 0.563710 0.894327 0.372247 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4089(2) 0.90185(11) 0.34559(11) 0.0563(6) Uani 1 1 d . . . . .
H43A H 0.429132 0.934827 0.325254 0.068 Uiso 1 1 calc R U . . .
H43B H 0.363665 0.880484 0.318854 0.068 Uiso 1 1 calc R U . . .
C44 C 0.3542(2) 0.91471(12) 0.39940(11) 0.0611(7) Uani 1 1 d . . . . .
H44A H 0.278508 0.918332 0.391137 0.073 Uiso 1 1 calc R U . . .
H44B H 0.380644 0.948430 0.416531 0.073 Uiso 1 1 calc R U . . .
C45 C 0.37613(15) 0.86850(8) 0.44066(9) 0.0354(4) Uani 1 1 d . . . . .
H45A H 0.388043 0.881137 0.481201 0.043 Uiso 1 1 calc R U . . .
H45B H 0.317961 0.842697 0.439640 0.043 Uiso 1 1 calc R U . . .
C46A C 0.8807(9) 0.4792(4) 0.2990(5) 0.048(2) Uani 0.50(2) 1 d D . P B 3
H46A H 0.846607 0.463172 0.263335 0.058 Uiso 0.50(2) 1 calc R U P B 3
Cl2A Cl 1.0066(4) 0.45228(17) 0.30820(18) 0.0664(12) Uani 0.50(2) 1 d D . P B 3
Cl3A Cl 0.8880(4) 0.54844(18) 0.28943(14) 0.0529(10) Uani 0.50(2) 1 d D . P B 3
Cl4A Cl 0.8035(4) 0.46538(19) 0.35960(18) 0.0710(13) Uani 0.50(2) 1 d D . P B 3
C46B C 0.8520(13) 0.4735(5) 0.2981(6) 0.068(4) Uani 0.50(2) 1 d D . P B 4
H46B H 0.822122 0.458231 0.260933 0.082 Uiso 0.50(2) 1 calc R U P B 4
Cl2B Cl 0.9719(14) 0.4441(4) 0.3138(4) 0.122(3) Uani 0.50(2) 1 d D . P B 4
Cl3B Cl 0.8656(9) 0.5416(3) 0.2903(2) 0.0961(18) Uani 0.50(2) 1 d D . P B 4
Cl4B Cl 0.7694(14) 0.4588(3) 0.3551(3) 0.127(2) Uani 0.50(2) 1 d D . P B 4
C47 C 0.6049(2) 0.53311(10) 0.17902(11) 0.0563(6) Uani 1 1 d . . . . .
H47 H 0.634890 0.496853 0.173213 0.068 Uiso 1 1 calc R U . C 5
Cl5A Cl 0.6912(7) 0.5795(3) 0.1458(3) 0.0905(16) Uani 0.59(3) 1 d . . P D 5
Cl6A Cl 0.5973(7) 0.5425(5) 0.2545(3) 0.099(2) Uani 0.59(3) 1 d . . P D 5
Cl7A Cl 0.4734(5) 0.53206(16) 0.1464(3) 0.0801(11) Uani 0.59(3) 1 d . . P D 5
Cl5B Cl 0.6722(9) 0.5861(4) 0.1542(5) 0.0750(19) Uani 0.41(3) 1 d . . P D 6
Cl6B Cl 0.5822(14) 0.5483(8) 0.2505(6) 0.110(3) Uani 0.41(3) 1 d . . P D 6
Cl7B Cl 0.5000(16) 0.5316(3) 0.1392(6) 0.115(3) Uani 0.41(3) 1 d . . P D 6
C48 C 0.7094(2) 0.95331(10) 0.46439(11) 0.0529(6) Uani 1 1 d . . . . .
H48 H 0.724060 0.937124 0.425688 0.063 Uiso 1 1 calc R U . . .
Cl8 Cl 0.82371(8) 0.98000(4) 0.49357(7) 0.1150(4) Uani 1 1 d . . . . .
Cl9 Cl 0.61769(8) 1.00394(4) 0.45379(4) 0.0884(3) Uani 1 1 d . . . . .
Cl10 Cl 0.66285(9) 0.90380(3) 0.50978(4) 0.0869(3) Uani 1 1 d . . . . .
C49 C 0.6606(2) 0.57114(9) 0.53252(12) 0.0549(6) Uani 1 1 d . . . . .
H49 H 0.661549 0.610903 0.531024 0.066 Uiso 1 1 calc R U . . .
Cl11 Cl 0.67052(8) 0.54658(3) 0.46171(4) 0.0807(2) Uani 1 1 d . . . . .
Cl12 Cl 0.54391(6) 0.55069(3) 0.56172(4) 0.06755(18) Uani 1 1 d . . . . .
Cl13 Cl 0.76624(6) 0.54951(3) 0.57632(4) 0.0806(2) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 -1 -5 0.1362
8 -30 9 0.0629
4 -15 -5 0.0763
22 1 -30 0.1391
0 1 0 0.0612
-1 -3 30 0.1771
-1 -5 0 0.0909
-5 30 -9 0.0625
-8 30 3 0.0548
-9 0 10 0.1105
0 -1 -30 0.1707
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 O1 97.69(5) . . ?
O13 Al1 O12 97.43(5) . . ?
O1 Al1 O12 164.87(6) . . ?
O13 Al1 O3 96.69(5) . . ?
O1 Al1 O3 90.97(6) . . ?
O12 Al1 O3 86.46(6) . . ?
O13 Al1 O10 95.75(5) . . ?
O1 Al1 O10 88.70(6) . . ?
O12 Al1 O10 90.61(6) . . ?
O3 Al1 O10 167.49(6) . . ?
O13 Al1 N1 179.39(6) . . ?
O1 Al1 N1 81.85(5) . . ?
O12 Al1 N1 83.05(5) . . ?
O3 Al1 N1 83.72(6) . . ?
O10 Al1 N1 83.85(6) . . ?
O13 Al2 O7 97.37(5) . . ?
O13 Al2 O5 97.55(5) . . ?
O7 Al2 O5 90.80(6) . . ?
O13 Al2 O2 96.35(5) . . ?
O7 Al2 O2 166.29(6) . . ?
O5 Al2 O2 87.44(6) . . ?
O13 Al2 O4 96.39(5) . . ?
O7 Al2 O4 87.57(6) . . ?
O5 Al2 O4 166.06(6) . . ?
O2 Al2 O4 90.87(6) . . ?
O13 Al2 N2 178.03(6) . . ?
O7 Al2 N2 83.41(6) . . ?
O5 Al2 N2 84.24(5) . . ?
O2 Al2 N2 82.88(5) . . ?
O4 Al2 N2 81.81(5) . . ?
O13 Al3 O8 96.69(5) . . ?
O13 Al3 O11 97.13(5) . . ?
O8 Al3 O11 88.87(6) . . ?
O13 Al3 O9 97.67(5) . . ?
O8 Al3 O9 165.64(6) . . ?
O11 Al3 O9 89.29(6) . . ?
O13 Al3 O6 95.10(5) . . ?
O8 Al3 O6 90.89(6) . . ?
O11 Al3 O6 167.72(6) . . ?
O9 Al3 O6 87.90(6) . . ?
O13 Al3 N3 177.58(6) . . ?
O8 Al3 N3 81.14(5) . . ?
O11 Al3 N3 83.95(5) . . ?
O9 Al3 N3 84.51(5) . . ?
O6 Al3 N3 83.89(5) . . ?
C1 O1 Al1 132.80(11) . . ?
C1 O2 Al2 127.81(11) . . ?
C2 O3 Al1 127.90(11) . . ?
C2 O4 Al2 131.79(11) . . ?
C3 O5 Al2 131.55(11) . . ?
C3 O6 Al3 129.51(11) . . ?
C4 O7 Al2 128.12(11) . . ?
C4 O8 Al3 133.89(11) . . ?
C5 O9 Al3 131.93(11) . . ?
C5 O10 Al1 127.49(11) . . ?
C6 O11 Al3 128.52(11) . . ?
C6 O12 Al1 132.42(11) . . ?
Al1 O13 Al2 119.95(6) . . ?
Al1 O13 Al3 119.93(6) . . ?
Al2 O13 Al3 120.11(6) . . ?
C11 N1 C7 117.68(15) . . ?
C11 N1 Al1 121.05(12) . . ?
C7 N1 Al1 121.26(12) . . ?
C16 N2 C12 117.99(15) . . ?
C16 N2 Al2 121.63(12) . . ?
C12 N2 Al2 120.16(12) . . ?
C21 N3 C17 117.83(14) . . ?
C21 N3 Al3 122.36(12) . . ?
C17 N3 Al3 119.65(11) . . ?
C1 N4 C25 123.88(15) . . ?
C1 N4 C22 123.36(15) . . ?
C25 N4 C22 112.47(14) . . ?
C2 N5 C26 123.51(16) . . ?
C2 N5 C29 123.31(16) . . ?
C26 N5 C29 112.77(16) . . ?
C3 N6 C30 123.92(15) . . ?
C3 N6 C33 123.16(14) . . ?
C30 N6 C33 112.77(14) . . ?
C4 N7 C34 122.89(14) . . ?
C4 N7 C37 123.59(14) . . ?
C34 N7 C37 112.71(14) . . ?
C5 N8 C41 124.55(15) . . ?
C5 N8 C38 122.35(15) . . ?
C41 N8 C38 112.84(15) . . ?
C6 N9 C42 123.70(15) . . ?
C6 N9 C45 123.59(14) . . ?
C42 N9 C45 112.68(14) . . ?
O1 C1 O2 124.90(14) . . ?
O1 C1 N4 117.28(14) . . ?
O2 C1 N4 117.81(14) . . ?
O4 C2 O3 124.77(15) . . ?
O4 C2 N5 117.87(15) . . ?
O3 C2 N5 117.35(15) . . ?
O5 C3 O6 125.01(15) . . ?
O5 C3 N6 117.80(14) . . ?
O6 C3 N6 117.19(14) . . ?
O8 C4 O7 124.76(15) . . ?
O8 C4 N7 117.76(14) . . ?
O7 C4 N7 117.48(14) . . ?
O9 C5 O10 125.13(15) . . ?
O9 C5 N8 117.14(15) . . ?
O10 C5 N8 117.73(15) . . ?
O12 C6 O11 125.16(15) . . ?
O12 C6 N9 117.18(15) . . ?
O11 C6 N9 117.65(15) . . ?
N1 C7 C8 122.65(18) . . ?
N1 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 118.96(19) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 118.86(17) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 119.28(19) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N1 C11 C10 122.54(18) . . ?
N1 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N2 C12 C13 122.53(18) . . ?
N2 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C14 C13 C12 118.94(19) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 118.95(17) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.07(19) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N2 C16 C15 122.45(18) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N3 C17 C18 122.84(17) . . ?
N3 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 118.83(18) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 118.84(17) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 118.98(18) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N3 C21 C20 122.66(18) . . ?
N3 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N4 C22 C23 102.85(17) . . ?
N4 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
N4 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C22 104.9(2) . . ?
C24 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24 C25 105.6(2) . . ?
C23 C24 H24A 110.6 . . ?
C25 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
N4 C25 C24 102.69(16) . . ?
N4 C25 H25A 111.2 . . ?
C24 C25 H25A 111.2 . . ?
N4 C25 H25B 111.2 . . ?
C24 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
N5 C26 C27 102.41(19) . . ?
N5 C26 H26A 111.3 . . ?
C27 C26 H26A 111.3 . . ?
N5 C26 H26B 111.3 . . ?
C27 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C28 C27 C26 104.1(2) . . ?
C28 C27 H27A 110.9 . . ?
C26 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 109.0 . . ?
C27 C28 C29 103.9(2) . . ?
C27 C28 H28A 111.0 . . ?
C29 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
C29 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
N5 C29 C28 102.62(19) . . ?
N5 C29 H29A 111.2 . . ?
C28 C29 H29A 111.2 . . ?
N5 C29 H29B 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.2 . . ?
N6 C30 C31 102.97(16) . . ?
N6 C30 H30A 111.2 . . ?
C31 C30 H30A 111.2 . . ?
N6 C30 H30B 111.2 . . ?
C31 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
C32 C31 C30 103.59(17) . . ?
C32 C31 H31A 111.0 . . ?
C30 C31 H31A 111.0 . . ?
C32 C31 H31B 111.0 . . ?
C30 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
C31 C32 C33 103.91(17) . . ?
C31 C32 H32A 111.0 . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C33 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
N6 C33 C32 102.87(15) . . ?
N6 C33 H33A 111.2 . . ?
C32 C33 H33A 111.2 . . ?
N6 C33 H33B 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
N7 C34 C35B 103.1(3) . . ?
N7 C34 C35A 101.85(19) . . ?
N7 C34 H34A 111.4 . . ?
C35A C34 H34A 111.4 . . ?
N7 C34 H34B 111.4 . . ?
C35A C34 H34B 111.4 . . ?
H34A C34 H34B 109.3 . . ?
N7 C34 H34C 111.1 . . ?
C35B C34 H34C 111.1 . . ?
N7 C34 H34D 111.1 . . ?
C35B C34 H34D 111.1 . . ?
H34C C34 H34D 109.1 . . ?
C36A C35A C34 100.2(6) . . ?
C36A C35A H35A 111.7 . . ?
C34 C35A H35A 111.7 . . ?
C36A C35A H35B 111.7 . . ?
C34 C35A H35B 111.7 . . ?
H35A C35A H35B 109.5 . . ?
C37 C36A C35A 103.6(7) . . ?
C37 C36A H36A 111.0 . . ?
C35A C36A H36A 111.0 . . ?
C37 C36A H36B 111.0 . . ?
C35A C36A H36B 111.0 . . ?
H36A C36A H36B 109.0 . . ?
C34 C35B C36B 105.4(10) . . ?
C34 C35B H35C 110.7 . . ?
C36B C35B H35C 110.7 . . ?
C34 C35B H35D 110.7 . . ?
C36B C35B H35D 110.7 . . ?
H35C C35B H35D 108.8 . . ?
C35B C36B C37 104.3(14) . . ?
C35B C36B H36C 110.9 . . ?
C37 C36B H36C 110.9 . . ?
C35B C36B H36D 110.9 . . ?
C37 C36B H36D 110.9 . . ?
H36C C36B H36D 108.9 . . ?
N7 C37 C36B 101.6(10) . . ?
N7 C37 C36A 103.7(5) . . ?
N7 C37 H37A 111.0 . . ?
C36A C37 H37A 111.0 . . ?
N7 C37 H37B 111.0 . . ?
C36A C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
N7 C37 H37C 111.5 . . ?
C36B C37 H37C 111.5 . . ?
N7 C37 H37D 111.5 . . ?
C36B C37 H37D 111.5 . . ?
H37C C37 H37D 109.3 . . ?
N8 C38 C39 103.35(16) . . ?
N8 C38 H38A 111.1 . . ?
C39 C38 H38A 111.1 . . ?
N8 C38 H38B 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C38 103.90(17) . . ?
C40 C39 H39A 111.0 . . ?
C38 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
C38 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C39 C40 C41 103.77(17) . . ?
C39 C40 H40A 111.0 . . ?
C41 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
C41 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
N8 C41 C40 102.78(16) . . ?
N8 C41 H41A 111.2 . . ?
C40 C41 H41A 111.2 . . ?
N8 C41 H41B 111.2 . . ?
C40 C41 H41B 111.2 . . ?
H41A C41 H41B 109.1 . . ?
N9 C42 C43 102.69(17) . . ?
N9 C42 H42A 111.2 . . ?
C43 C42 H42A 111.2 . . ?
N9 C42 H42B 111.2 . . ?
C43 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
C44 C43 C42 106.09(19) . . ?
C44 C43 H43A 110.5 . . ?
C42 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C43 C44 C45 105.63(19) . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
N9 C45 C44 103.20(16) . . ?
N9 C45 H45A 111.1 . . ?
C44 C45 H45A 111.1 . . ?
N9 C45 H45B 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
Cl3A C46A Cl2A 110.0(6) . . ?
Cl3A C46A Cl4A 109.0(6) . . ?
Cl2A C46A Cl4A 111.5(6) . . ?
Cl3A C46A H46A 108.7 . . ?
Cl2A C46A H46A 108.7 . . ?
Cl4A C46A H46A 108.7 . . ?
Cl3B C46B Cl2B 110.5(7) . . ?
Cl3B C46B Cl4B 110.6(7) . . ?
Cl2B C46B Cl4B 108.1(7) . . ?
Cl3B C46B H46B 109.2 . . ?
Cl2B C46B H46B 109.2 . . ?
Cl4B C46B H46B 109.2 . . ?
Cl7B C47 Cl5B 104.8(5) . . ?
Cl7B C47 Cl6B 112.5(6) . . ?
Cl5B C47 Cl6B 104.5(8) . . ?
Cl6A C47 Cl5A 112.7(5) . . ?
Cl6A C47 Cl7A 109.1(4) . . ?
Cl5A C47 Cl7A 114.3(4) . . ?
Cl6A C47 H47 106.8 . . ?
Cl5A C47 H47 106.8 . . ?
Cl7A C47 H47 106.8 . . ?
Cl8 C48 Cl10 110.47(15) . . ?
Cl8 C48 Cl9 109.48(14) . . ?
Cl10 C48 Cl9 111.12(15) . . ?
Cl8 C48 H48 108.6 . . ?
Cl10 C48 H48 108.6 . . ?
Cl9 C48 H48 108.6 . . ?
Cl12 C49 Cl11 110.06(15) . . ?
Cl12 C49 Cl13 110.55(15) . . ?
Cl11 C49 Cl13 110.23(15) . . ?
Cl12 C49 H49 108.7 . . ?
Cl11 C49 H49 108.7 . . ?
Cl13 C49 H49 108.7 . . ?
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 1.8135(12) . ?
Al1 O1 1.8831(12) . ?
Al1 O12 1.8835(13) . ?
Al1 O3 1.8940(13) . ?
Al1 O10 1.8954(13) . ?
Al1 N1 2.1175(14) . ?
Al2 O13 1.8165(12) . ?
Al2 O7 1.8798(13) . ?
Al2 O5 1.8895(13) . ?
Al2 O2 1.8960(13) . ?
Al2 O4 1.8965(13) . ?
Al2 N2 2.1301(14) . ?
Al3 O13 1.8220(11) . ?
Al3 O8 1.8802(13) . ?
Al3 O11 1.8851(13) . ?
Al3 O9 1.8919(13) . ?
Al3 O6 1.8932(13) . ?
Al3 N3 2.1275(14) . ?
O1 C1 1.265(2) . ?
O2 C1 1.2692(19) . ?
O3 C2 1.270(2) . ?
O4 C2 1.267(2) . ?
O5 C3 1.272(2) . ?
O6 C3 1.272(2) . ?
O7 C4 1.2726(19) . ?
O8 C4 1.2645(19) . ?
O9 C5 1.268(2) . ?
O10 C5 1.273(2) . ?
O11 C6 1.271(2) . ?
O12 C6 1.266(2) . ?
N1 C11 1.341(2) . ?
N1 C7 1.344(2) . ?
N2 C16 1.340(2) . ?
N2 C12 1.346(2) . ?
N3 C21 1.340(2) . ?
N3 C17 1.346(2) . ?
N4 C1 1.340(2) . ?
N4 C25 1.461(2) . ?
N4 C22 1.462(2) . ?
N5 C2 1.338(2) . ?
N5 C26 1.463(2) . ?
N5 C29 1.463(3) . ?
N6 C3 1.338(2) . ?
N6 C30 1.461(2) . ?
N6 C33 1.463(2) . ?
N7 C4 1.336(2) . ?
N7 C34 1.461(2) . ?
N7 C37 1.464(2) . ?
N8 C5 1.339(2) . ?
N8 C41 1.460(2) . ?
N8 C38 1.460(2) . ?
N9 C6 1.338(2) . ?
N9 C42 1.461(2) . ?
N9 C45 1.462(2) . ?
C7 C8 1.381(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.384(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.510(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.472(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.513(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.500(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.525(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.521(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.515(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35B 1.480(7) . ?
C34 C35A 1.569(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C35A C36A 1.554(13) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37 1.523(13) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C35B C36B 1.48(3) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37 1.52(2) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C38 C39 1.523(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.518(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.521(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.499(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.476(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.519(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46A Cl3A 1.756(9) . ?
C46A Cl2A 1.763(10) . ?
C46A Cl4A 1.769(9) . ?
C46A H46A 1.0000 . ?
C46B Cl3B 1.729(10) . ?
C46B Cl2B 1.738(11) . ?
C46B Cl4B 1.752(11) . ?
C46B H46B 1.0000 . ?
C47 Cl7B 1.606(13) . ?
C47 Cl5B 1.696(8) . ?
C47 Cl6B 1.716(13) . ?
C47 Cl6A 1.754(8) . ?
C47 Cl5A 1.796(6) . ?
C47 Cl7A 1.828(7) . ?
C47 H47 1.0000 . ?
C48 Cl8 1.732(3) . ?
C48 Cl10 1.741(3) . ?
C48 Cl9 1.747(3) . ?
C48 H48 1.0000 . ?
C49 Cl12 1.741(3) . ?
C49 Cl11 1.746(3) . ?
C49 Cl13 1.751(3) . ?
C49 H49 1.0000 . ?
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
C10 H10 Cl5A^e 0.95 2.90 3.703(7) 142.8 4_576 yes
C10 H10 Cl5B^f 0.95 2.85 3.660(8) 143.9 4_576 yes
C17 H17 Cl1 0.95 2.88 3.6114(19) 134.4 2_655 yes
C27 H27B Cl3A^c 0.99 2.91 3.664(5) 133.2 4_576 yes
C30 H30A Cl13 0.99 2.95 3.690(2) 132.1 . yes
C33 H33B Cl11 0.99 2.96 3.778(2) 140.8 . yes
C35A^a H35A^a Cl8 0.99 2.94 3.779(6) 142.8 3_776 yes
C35B^b H35D^b Cl8 0.99 2.90 3.672(15) 135.5 . yes
C35B^b H35D^b Cl8 0.99 2.78 3.311(9) 113.8 3_776 yes
C37 H37A^a Cl1 0.99 2.86 3.832(2) 166.9 2_655 yes
C38 H38A Cl6A^e 0.99 2.84 3.482(10) 123.1 . yes
C38 H38A Cl6B^f 0.99 2.79 3.379(15) 118.4 . yes
C42 H42B Cl1 0.99 2.84 3.644(2) 138.6 2_655 yes
C46A^c H46A^c Cl1 1.00 2.44 3.441(13) 174.6 . yes
C46B^d H46B^d Cl1 1.00 2.21 3.208(16) 177.0 . yes
C47 H47^e Cl1 1.00 2.36 3.315(3) 160.6 . yes
C48 H48 Cl1 1.00 2.52 3.486(3) 163.4 2_655 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 Al1 O1 C1 11.21(17) . . . . ?
O12 Al1 O1 C1 -165.6(2) . . . . ?
O3 Al1 O1 C1 -85.68(16) . . . . ?
O10 Al1 O1 C1 106.83(16) . . . . ?
N1 Al1 O1 C1 -169.20(17) . . . . ?
O13 Al2 O2 C1 -39.36(15) . . . . ?
O7 Al2 O2 C1 140.5(2) . . . . ?
O5 Al2 O2 C1 -136.67(14) . . . . ?
O4 Al2 O2 C1 57.17(14) . . . . ?
N2 Al2 O2 C1 138.81(15) . . . . ?
O13 Al1 O3 C2 -28.47(16) . . . . ?
O1 Al1 O3 C2 69.38(15) . . . . ?
O12 Al1 O3 C2 -125.54(15) . . . . ?
O10 Al1 O3 C2 157.8(2) . . . . ?
N1 Al1 O3 C2 151.07(15) . . . . ?
O13 Al2 O4 C2 0.56(16) . . . . ?
O7 Al2 O4 C2 97.70(16) . . . . ?
O5 Al2 O4 C2 -178.8(2) . . . . ?
O2 Al2 O4 C2 -95.93(16) . . . . ?
N2 Al2 O4 C2 -178.61(16) . . . . ?
O13 Al2 O5 C3 10.28(16) . . . . ?
O7 Al2 O5 C3 -87.26(16) . . . . ?
O2 Al2 O5 C3 106.35(16) . . . . ?
O4 Al2 O5 C3 -170.4(2) . . . . ?
N2 Al2 O5 C3 -170.55(16) . . . . ?
O13 Al3 O6 C3 -36.73(15) . . . . ?
O8 Al3 O6 C3 60.07(15) . . . . ?
O11 Al3 O6 C3 148.9(3) . . . . ?
O9 Al3 O6 C3 -134.24(15) . . . . ?
N3 Al3 O6 C3 141.06(15) . . . . ?
O13 Al2 O7 C4 -34.41(15) . . . . ?
O5 Al2 O7 C4 63.30(15) . . . . ?
O2 Al2 O7 C4 145.8(2) . . . . ?
O4 Al2 O7 C4 -130.55(15) . . . . ?
N2 Al2 O7 C4 147.41(15) . . . . ?
O13 Al3 O8 C4 9.90(17) . . . . ?
O11 Al3 O8 C4 106.95(16) . . . . ?
O9 Al3 O8 C4 -170.3(2) . . . . ?
O6 Al3 O8 C4 -85.33(16) . . . . ?
N3 Al3 O8 C4 -169.00(17) . . . . ?
O13 Al3 O9 C5 12.86(17) . . . . ?
O8 Al3 O9 C5 -166.9(2) . . . . ?
O11 Al3 O9 C5 -84.24(16) . . . . ?
O6 Al3 O9 C5 107.72(16) . . . . ?
N3 Al3 O9 C5 -168.22(17) . . . . ?
O13 Al1 O10 C5 -42.48(15) . . . . ?
O1 Al1 O10 C5 -140.07(14) . . . . ?
O12 Al1 O10 C5 55.05(15) . . . . ?
O3 Al1 O10 C5 131.3(3) . . . . ?
N1 Al1 O10 C5 137.99(15) . . . . ?
O13 Al3 O11 C6 -30.79(16) . . . . ?
O8 Al3 O11 C6 -127.40(15) . . . . ?
O9 Al3 O11 C6 66.85(15) . . . . ?
O6 Al3 O11 C6 143.6(3) . . . . ?
N3 Al3 O11 C6 151.40(15) . . . . ?
O13 Al1 O12 C6 5.43(17) . . . . ?
O1 Al1 O12 C6 -177.7(2) . . . . ?
O3 Al1 O12 C6 101.73(17) . . . . ?
O10 Al1 O12 C6 -90.44(17) . . . . ?
N1 Al1 O12 C6 -174.17(17) . . . . ?
O1 Al1 O13 Al2 -40.22(8) . . . . ?
O12 Al1 O13 Al2 138.95(7) . . . . ?
O3 Al1 O13 Al2 51.67(8) . . . . ?
O10 Al1 O13 Al2 -129.68(7) . . . . ?
O1 Al1 O13 Al3 140.67(7) . . . . ?
O12 Al1 O13 Al3 -40.16(8) . . . . ?
O3 Al1 O13 Al3 -127.44(7) . . . . ?
O10 Al1 O13 Al3 51.21(8) . . . . ?
O7 Al2 O13 Al1 -129.88(7) . . . . ?
O5 Al2 O13 Al1 138.33(7) . . . . ?
O2 Al2 O13 Al1 50.08(8) . . . . ?
O4 Al2 O13 Al1 -41.51(8) . . . . ?
O7 Al2 O13 Al3 49.24(8) . . . . ?
O5 Al2 O13 Al3 -42.56(8) . . . . ?
O2 Al2 O13 Al3 -130.81(7) . . . . ?
O4 Al2 O13 Al3 137.60(7) . . . . ?
O8 Al3 O13 Al1 138.97(7) . . . . ?
O11 Al3 O13 Al1 49.27(8) . . . . ?
O9 Al3 O13 Al1 -40.97(8) . . . . ?
O6 Al3 O13 Al1 -129.53(7) . . . . ?
O8 Al3 O13 Al2 -40.14(8) . . . . ?
O11 Al3 O13 Al2 -129.84(7) . . . . ?
O9 Al3 O13 Al2 139.92(7) . . . . ?
O6 Al3 O13 Al2 51.36(8) . . . . ?
Al1 O1 C1 O2 -0.1(3) . . . . ?
Al1 O1 C1 N4 -179.15(13) . . . . ?
Al2 O2 C1 O1 17.3(2) . . . . ?
Al2 O2 C1 N4 -163.62(13) . . . . ?
C25 N4 C1 O1 -177.86(18) . . . . ?
C22 N4 C1 O1 -4.4(3) . . . . ?
C25 N4 C1 O2 3.0(3) . . . . ?
C22 N4 C1 O2 176.50(18) . . . . ?
Al2 O4 C2 O3 24.2(3) . . . . ?
Al2 O4 C2 N5 -156.87(13) . . . . ?
Al1 O3 C2 O4 -6.5(3) . . . . ?
Al1 O3 C2 N5 174.58(13) . . . . ?
C26 N5 C2 O4 177.33(18) . . . . ?
C29 N5 C2 O4 5.2(3) . . . . ?
C26 N5 C2 O3 -3.7(3) . . . . ?
C29 N5 C2 O3 -175.85(19) . . . . ?
Al2 O5 C3 O6 5.0(3) . . . . ?
Al2 O5 C3 N6 -174.82(13) . . . . ?
Al3 O6 C3 O5 11.6(3) . . . . ?
Al3 O6 C3 N6 -168.65(12) . . . . ?
C30 N6 C3 O5 -1.1(3) . . . . ?
C33 N6 C3 O5 -176.47(17) . . . . ?
C30 N6 C3 O6 179.12(18) . . . . ?
C33 N6 C3 O6 3.7(3) . . . . ?
Al3 O8 C4 O7 5.1(3) . . . . ?
Al3 O8 C4 N7 -175.63(12) . . . . ?
Al2 O7 C4 O8 10.1(3) . . . . ?
Al2 O7 C4 N7 -169.26(12) . . . . ?
C34 N7 C4 O8 -171.80(17) . . . . ?
C37 N7 C4 O8 -2.9(3) . . . . ?
C34 N7 C4 O7 7.6(3) . . . . ?
C37 N7 C4 O7 176.49(16) . . . . ?
Al3 O9 C5 O10 -4.0(3) . . . . ?
Al3 O9 C5 N8 176.73(13) . . . . ?
Al1 O10 C5 O9 22.0(3) . . . . ?
Al1 O10 C5 N8 -158.71(13) . . . . ?
C41 N8 C5 O9 -175.51(18) . . . . ?
C38 N8 C5 O9 -1.8(3) . . . . ?
C41 N8 C5 O10 5.2(3) . . . . ?
C38 N8 C5 O10 178.88(19) . . . . ?
Al1 O12 C6 O11 14.2(3) . . . . ?
Al1 O12 C6 N9 -167.00(13) . . . . ?
Al3 O11 C6 O12 1.7(3) . . . . ?
Al3 O11 C6 N9 -177.04(12) . . . . ?
C42 N9 C6 O12 -175.15(18) . . . . ?
C45 N9 C6 O12 7.1(3) . . . . ?
C42 N9 C6 O11 3.7(3) . . . . ?
C45 N9 C6 O11 -174.02(17) . . . . ?
C11 N1 C7 C8 0.4(3) . . . . ?
Al1 N1 C7 C8 -179.25(14) . . . . ?
N1 C7 C8 C9 0.7(3) . . . . ?
C7 C8 C9 C10 -1.6(3) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C7 N1 C11 C10 -0.8(3) . . . . ?
Al1 N1 C11 C10 178.92(14) . . . . ?
C9 C10 C11 N1 -0.1(3) . . . . ?
C16 N2 C12 C13 -1.6(3) . . . . ?
Al2 N2 C12 C13 173.10(14) . . . . ?
N2 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 2.6(3) . . . . ?
C13 C14 C15 C16 -3.0(3) . . . . ?
C12 N2 C16 C15 1.3(3) . . . . ?
Al2 N2 C16 C15 -173.38(14) . . . . ?
C14 C15 C16 N2 1.0(3) . . . . ?
C21 N3 C17 C18 -1.1(2) . . . . ?
Al3 N3 C17 C18 174.41(13) . . . . ?
N3 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C17 N3 C21 C20 1.2(3) . . . . ?
Al3 N3 C21 C20 -174.22(14) . . . . ?
C19 C20 C21 N3 0.1(3) . . . . ?
C1 N4 C22 C23 -162.2(2) . . . . ?
C25 N4 C22 C23 12.0(3) . . . . ?
N4 C22 C23 C24 -28.4(3) . . . . ?
C22 C23 C24 C25 34.8(3) . . . . ?
C1 N4 C25 C24 -177.2(2) . . . . ?
C22 N4 C25 C24 8.7(3) . . . . ?
C23 C24 C25 N4 -26.6(3) . . . . ?
C2 N5 C26 C27 -159.5(2) . . . . ?
C29 N5 C26 C27 13.4(3) . . . . ?
N5 C26 C27 C28 -31.5(3) . . . . ?
C26 C27 C28 C29 38.3(3) . . . . ?
C2 N5 C29 C28 -177.3(2) . . . . ?
C26 N5 C29 C28 9.8(3) . . . . ?
C27 C28 C29 N5 -29.4(3) . . . . ?
C3 N6 C30 C31 -163.08(19) . . . . ?
C33 N6 C30 C31 12.7(2) . . . . ?
N6 C30 C31 C32 -30.8(3) . . . . ?
C30 C31 C32 C33 37.8(3) . . . . ?
C3 N6 C33 C32 -173.72(18) . . . . ?
C30 N6 C33 C32 10.4(2) . . . . ?
C31 C32 C33 N6 -29.5(2) . . . . ?
C4 N7 C34 C35B 179.7(6) . . . . ?
C37 N7 C34 C35B 9.7(7) . . . . ?
C4 N7 C34 C35A 148.2(3) . . . . ?
C37 N7 C34 C35A -21.8(3) . . . . ?
N7 C34 C35A C36A 37.7(7) . . . . ?
C34 C35A C36A C37 -41.2(9) . . . . ?
N7 C34 C35B C36B -28.5(12) . . . . ?
C34 C35B C36B C37 36.9(14) . . . . ?
C4 N7 C37 C36B -157.6(6) . . . . ?
C34 N7 C37 C36B 12.3(6) . . . . ?
C4 N7 C37 C36A -174.1(5) . . . . ?
C34 N7 C37 C36A -4.1(5) . . . . ?
C35B C36B C37 N7 -29.5(12) . . . . ?
C35A C36A C37 N7 28.8(8) . . . . ?
C5 N8 C38 C39 177.65(19) . . . . ?
C41 N8 C38 C39 -8.0(3) . . . . ?
N8 C38 C39 C40 27.5(3) . . . . ?
C38 C39 C40 C41 -36.9(3) . . . . ?
C5 N8 C41 C40 159.50(19) . . . . ?
C38 N8 C41 C40 -14.7(3) . . . . ?
C39 C40 C41 N8 31.4(2) . . . . ?
C6 N9 C42 C43 166.9(2) . . . . ?
C45 N9 C42 C43 -15.2(2) . . . . ?
N9 C42 C43 C44 28.5(3) . . . . ?
C42 C43 C44 C45 -31.7(3) . . . . ?
C6 N9 C45 C44 174.3(2) . . . . ?
C42 N9 C45 C44 -3.6(2) . . . . ?
C43 C44 C45 N9 21.5(3) . . . . ?
