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#$Date: 2025-01-07 17:39:53 +0200 (Tue, 07 Jan 2025) $
#$Revision: 297183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/30/7013049.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_7013049
loop_
_publ_author_name
'Alcazar-Roman, Luis M.'
'O'Keefe, Brendan J.'
'Hillmyer, Marc A.'
'Tolman, William B.'
_publ_section_title
;
 Electronic influence of ligand substituents on the rate of polymerization
 of ε-caprolactone by single-site aluminium alkoxide catalysts
;
_journal_coden_ASTM              DTARAF
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3082
_journal_page_last               3087
_journal_paper_doi               10.1039/b303760f
_journal_year                    2003
_chemical_formula_moiety         'C29 H43 Al Br2 N2 O3, 0.5(C7 H8)'
_chemical_formula_sum            'C32.5 H47 Al Br2 N2 O3'
_chemical_formula_weight         700.52
_chemical_name_common            02180m
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.851(2)
_cell_angle_beta                 94.902(2)
_cell_angle_gamma                99.557(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1742(11)
_cell_length_b                   13.0089(14)
_cell_length_c                   14.1058(15)
_cell_measurement_reflns_used    3256
_cell_measurement_temperature    173(2)
_cell_volume                     1686.5(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16745
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.820246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5965
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+0.8459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                4725
_reflns_number_total             5965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303760f.txt
_cod_data_source_block           3c
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32.50 H47 Al Br2 N2 O3'
_cod_database_code               7013049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.70420(7) 0.29631(6) 0.10137(6) 0.02495(18) Uani 1 1 d . . .
Br1 Br 0.45333(4) 0.80717(3) 0.39576(2) 0.04629(11) Uani 1 1 d . . .
Br2 Br 0.24240(3) 0.02992(3) 0.35450(3) 0.05247(12) Uani 1 1 d . . .
N1 N 0.4936(2) 0.30052(18) 0.10201(16) 0.0262(5) Uani 1 1 d . . .
N2 N 0.6498(2) 0.29725(19) -0.04523(16) 0.0311(5) Uani 1 1 d . . .
O1 O 0.86236(18) 0.28377(16) 0.06589(15) 0.0345(4) Uani 1 1 d . . .
O2 O 0.74543(17) 0.43525(15) 0.19773(13) 0.0301(4) Uani 1 1 d . . .
O3 O 0.67479(17) 0.17928(15) 0.13913(14) 0.0289(4) Uani 1 1 d . . .
C1 C 0.9639(3) 0.2349(3) 0.0932(2) 0.0424(7) Uani 1 1 d . . .
H1A H 0.9267 0.1903 0.1329 0.051 Uiso 1 1 calc R . .
C2 C 1.0037(4) 0.1546(3) -0.0024(3) 0.0676(11) Uani 1 1 d . . .
H2A H 0.9240 0.0968 -0.0449 0.101 Uiso 1 1 calc R . .
H2B H 1.0715 0.1178 0.0175 0.101 Uiso 1 1 calc R . .
H2C H 1.0416 0.1967 -0.0422 0.101 Uiso 1 1 calc R . .
C3 C 1.0824(4) 0.3247(4) 0.1618(4) 0.0806(14) Uani 1 1 d . . .
H3A H 1.0534 0.3729 0.2248 0.121 Uiso 1 1 calc R . .
H3B H 1.1189 0.3711 0.1251 0.121 Uiso 1 1 calc R . .
H3C H 1.1523 0.2889 0.1804 0.121 Uiso 1 1 calc R . .
C4 C 0.4483(3) 0.3441(2) 0.0248(2) 0.0329(6) Uani 1 1 d . . .
H4A H 0.4813 0.4273 0.0518 0.039 Uiso 1 1 calc R . .
H4B H 0.3484 0.3273 0.0103 0.039 Uiso 1 1 calc R . .
C5 C 0.5031(3) 0.2879(3) -0.0728(2) 0.0364(7) Uani 1 1 d . . .
H5A H 0.4565 0.2072 -0.1072 0.044 Uiso 1 1 calc R . .
H5B H 0.4878 0.3255 -0.1210 0.044 Uiso 1 1 calc R . .
C6 C 0.6920(4) 0.2031(3) -0.1279(2) 0.0550(9) Uani 1 1 d . . .
H6A H 0.6631 0.2039 -0.1956 0.083 Uiso 1 1 calc R . .
H6B H 0.6501 0.1303 -0.1265 0.083 Uiso 1 1 calc R . .
H6C H 0.7905 0.2135 -0.1157 0.083 Uiso 1 1 calc R . .
C7 C 0.7257(3) 0.4062(3) -0.0428(2) 0.0423(7) Uani 1 1 d . . .
H7A H 0.7060 0.4097 -0.1106 0.063 Uiso 1 1 calc R . .
H7B H 0.8228 0.4116 -0.0260 0.063 Uiso 1 1 calc R . .
H7C H 0.6986 0.4694 0.0100 0.063 Uiso 1 1 calc R . .
C8 C 0.4722(3) 0.3728(2) 0.2072(2) 0.0294(6) Uani 1 1 d . . .
H8A H 0.5039 0.3416 0.2570 0.035 Uiso 1 1 calc R . .
H8B H 0.3743 0.3694 0.2070 0.035 Uiso 1 1 calc R . .
C9 C 0.5440(3) 0.4944(2) 0.24320(19) 0.0263(6) Uani 1 1 d . . .
C10 C 0.6826(3) 0.5202(2) 0.24203(19) 0.0276(6) Uani 1 1 d . . .
C11 C 0.7565(3) 0.6336(2) 0.2900(2) 0.0315(6) Uani 1 1 d . . .
C12 C 0.6839(3) 0.7166(2) 0.3349(2) 0.0347(7) Uani 1 1 d . . .
H12A H 0.7306 0.7936 0.3679 0.042 Uiso 1 1 calc R . .
C13 C 0.5471(3) 0.6903(2) 0.3328(2) 0.0320(6) Uani 1 1 d . . .
C14 C 0.4754(3) 0.5803(2) 0.2881(2) 0.0308(6) Uani 1 1 d . . .
H14A H 0.3808 0.5630 0.2878 0.037 Uiso 1 1 calc R . .
C15 C 0.9101(3) 0.6635(2) 0.2983(2) 0.0425(7) Uani 1 1 d . . .
C16 C 0.9524(4) 0.6239(3) 0.1910(3) 0.0585(10) Uani 1 1 d . . .
H16A H 0.9296 0.5409 0.1584 0.088 Uiso 1 1 calc R . .
H16B H 1.0500 0.6507 0.1979 0.088 Uiso 1 1 calc R . .
H16C H 0.9046 0.6548 0.1480 0.088 Uiso 1 1 calc R . .
C17 C 0.9752(3) 0.6073(3) 0.3626(3) 0.0537(9) Uani 1 1 d . . .
H17A H 0.9390 0.5253 0.3312 0.081 Uiso 1 1 calc R . .
H17B H 0.9549 0.6381 0.4332 0.081 Uiso 1 1 calc R . .
H17C H 1.0732 0.6226 0.3645 0.081 Uiso 1 1 calc R . .
C18 C 0.9668(4) 0.7925(3) 0.3532(3) 0.0657(11) Uani 1 1 d . . .
H18A H 0.9458 0.8195 0.4237 0.099 Uiso 1 1 calc R . .
H18B H 0.9258 0.8315 0.3148 0.099 Uiso 1 1 calc R . .
H18C H 1.0650 0.8085 0.3559 0.099 Uiso 1 1 calc R . .
C19 C 0.4146(3) 0.1823(2) 0.0737(2) 0.0317(6) Uani 1 1 d . . .
H19A H 0.3169 0.1811 0.0629 0.038 Uiso 1 1 calc R . .
H19B H 0.4370 0.1312 0.0080 0.038 Uiso 1 1 calc R . .
C20 C 0.4454(3) 0.1401(2) 0.1566(2) 0.0296(6) Uani 1 1 d . . .
C21 C 0.5808(3) 0.1408(2) 0.1862(2) 0.0277(6) Uani 1 1 d . . .
C22 C 0.6153(3) 0.1018(2) 0.2646(2) 0.0284(6) Uani 1 1 d . . .
C23 C 0.5112(3) 0.0693(2) 0.3125(2) 0.0326(6) Uani 1 1 d . . .
H23A H 0.5315 0.0433 0.3656 0.039 Uiso 1 1 calc R . .
C24 C 0.3798(3) 0.0737(2) 0.2849(2) 0.0348(7) Uani 1 1 d . . .
C25 C 0.3443(3) 0.1075(2) 0.2064(2) 0.0341(6) Uani 1 1 d . . .
H25A H 0.2530 0.1084 0.1867 0.041 Uiso 1 1 calc R . .
C26 C 0.7611(3) 0.0963(2) 0.2964(2) 0.0326(6) Uani 1 1 d . . .
C27 C 0.7734(3) 0.0504(3) 0.3814(3) 0.0479(8) Uani 1 1 d . . .
H27A H 0.8676 0.0468 0.3981 0.072 Uiso 1 1 calc R . .
H27B H 0.7160 -0.0257 0.3571 0.072 Uiso 1 1 calc R . .
H27C H 0.7445 0.1007 0.4433 0.072 Uiso 1 1 calc R . .
C28 C 0.8524(3) 0.2154(2) 0.3389(2) 0.0399(7) Uani 1 1 d . . .
H28A H 0.9466 0.2100 0.3526 0.060 Uiso 1 1 calc R . .
H28B H 0.8256 0.2627 0.4034 0.060 Uiso 1 1 calc R . .
H28C H 0.8434 0.2495 0.2880 0.060 Uiso 1 1 calc R . .
C29 C 0.8109(3) 0.0158(2) 0.2025(2) 0.0385(7) Uani 1 1 d . . .
H29A H 0.9064 0.0174 0.2211 0.058 Uiso 1 1 calc R . .
H29B H 0.8000 0.0403 0.1450 0.058 Uiso 1 1 calc R . .
H29C H 0.7579 -0.0614 0.1817 0.058 Uiso 1 1 calc R . .
C1S C 0.5869(6) 0.4900(6) 0.5006(7) 0.059(2) Uiso 0.352(6) 1 d PGDU A -1
C2S C 0.4853(7) 0.3923(5) 0.4614(6) 0.038(2) Uiso 0.352(6) 1 d PGDU A -1
H2S H 0.5079 0.3199 0.4370 0.046 Uiso 0.352(6) 1 calc PR A -1
C3S C 0.3507(7) 0.4006(5) 0.4580(6) 0.051(2) Uiso 0.352(6) 1 d PGDU A -1
H3S H 0.2813 0.3338 0.4312 0.061 Uiso 0.352(6) 1 calc PR A -1
C4S C 0.3176(6) 0.5065(6) 0.4937(7) 0.075(4) Uiso 0.352(6) 1 d PGDU A -1
H4S H 0.2256 0.5121 0.4913 0.090 Uiso 0.352(6) 1 calc PR A -1
C5S C 0.4192(8) 0.6042(5) 0.5329(6) 0.045(2) Uiso 0.352(6) 1 d PGDU A -1
H5S H 0.3966 0.6766 0.5573 0.054 Uiso 0.352(6) 1 calc PR A -1
C6S C 0.5539(7) 0.5959(5) 0.5364(6) 0.050(3) Uiso 0.352(6) 1 d PGDU A -1
H6S H 0.6233 0.6627 0.5631 0.061 Uiso 0.352(6) 1 calc PR A -1
C7S C 0.7135(18) 0.4838(10) 0.5030(16) 0.107(6) Uiso 0.352(6) 1 d PDU A -1
H7S1 H 0.7703 0.5604 0.5326 0.161 Uiso 0.352(6) 1 calc PR A -1
H7S2 H 0.7301 0.4438 0.4326 0.161 Uiso 0.352(6) 1 calc PR A -1
H7S3 H 0.7352 0.4424 0.5458 0.161 Uiso 0.352(6) 1 calc PR A -1
C1S' C 0.5194(19) 0.4747(11) 0.4923(15) 0.060(4) Uiso 0.148(6) 1 d PGDU A -2
C2S' C 0.418(2) 0.3766(9) 0.4521(14) 0.045(4) Uiso 0.148(6) 1 d PGDU A -2
H2S' H 0.4417 0.3044 0.4297 0.054 Uiso 0.148(6) 1 calc PR A -2
C3S' C 0.284(2) 0.3840(11) 0.4445(14) 0.049(4) Uiso 0.148(6) 1 d PGDU A -2
H3S' H 0.2146 0.3169 0.4169 0.059 Uiso 0.148(6) 1 calc PR A -2
C4S' C 0.2495(19) 0.4895(13) 0.4771(15) 0.066(5) Uiso 0.148(6) 1 d PGDU A -2
H4S' H 0.1573 0.4946 0.4719 0.079 Uiso 0.148(6) 1 calc PR A -2
C5S' C 0.350(2) 0.5877(11) 0.5174(14) 0.047(4) Uiso 0.148(6) 1 d PGDU A -2
H5S' H 0.3272 0.6598 0.5397 0.057 Uiso 0.148(6) 1 calc PR A -2
C6S' C 0.485(2) 0.5803(10) 0.5250(14) 0.030(4) Uiso 0.148(6) 1 d PGDU A -2
H6S' H 0.5543 0.6473 0.5525 0.037 Uiso 0.148(6) 1 calc PR A -2
C7S' C 0.645(3) 0.4668(18) 0.489(4) 0.109(9) Uiso 0.148(6) 1 d PDU A -2
H7S4 H 0.7031 0.5429 0.5181 0.164 Uiso 0.148(6) 1 calc PR A -2
H7S5 H 0.6565 0.4281 0.4166 0.164 Uiso 0.148(6) 1 calc PR A -2
H7S6 H 0.6698 0.4235 0.5288 0.164 Uiso 0.148(6) 1 calc PR A -2
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'
Br Br -0.2901 2.4595 '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
O1 Al1 O2 99.77(9) . . ?
O1 Al1 O3 98.13(9) . . ?
O2 Al1 O3 119.15(9) . . ?
O1 Al1 N2 85.89(9) . . ?
O2 Al1 N2 111.08(9) . . ?
O3 Al1 N2 127.88(9) . . ?
O1 Al1 N1 164.74(9) . . ?
O2 Al1 N1 89.00(8) . . ?
O3 Al1 N1 88.27(8) . . ?
N2 Al1 N1 79.28(9) . . ?
C4 N1 C8 110.9(2) . . ?
C4 N1 C19 109.5(2) . . ?
C8 N1 C19 108.6(2) . . ?
C4 N1 Al1 109.03(16) . . ?
C8 N1 Al1 110.17(15) . . ?
C19 N1 Al1 108.67(15) . . ?
C5 N2 C7 109.5(2) . . ?
C5 N2 C6 108.3(2) . . ?
C7 N2 C6 107.9(2) . . ?
C5 N2 Al1 113.58(16) . . ?
C7 N2 Al1 106.33(17) . . ?
C6 N2 Al1 111.05(18) . . ?
C1 O1 Al1 133.28(18) . . ?
C10 O2 Al1 138.09(16) . . ?
C21 O3 Al1 134.34(16) . . ?
O1 C1 C3 110.6(3) . . ?
O1 C1 C2 110.1(3) . . ?
C3 C1 C2 111.9(3) . . ?
N1 C4 C5 108.7(2) . . ?
N2 C5 C4 108.4(2) . . ?
N1 C8 C9 113.5(2) . . ?
C14 C9 C10 120.6(2) . . ?
C14 C9 C8 119.6(2) . . ?
C10 C9 C8 119.4(2) . . ?
O2 C10 C9 119.0(2) . . ?
O2 C10 C11 120.5(2) . . ?
C9 C10 C11 120.4(2) . . ?
C12 C11 C10 117.0(2) . . ?
C12 C11 C15 121.3(2) . . ?
C10 C11 C15 121.7(2) . . ?
C13 C12 C11 121.9(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 Br1 118.5(2) . . ?
C12 C13 Br1 120.1(2) . . ?
C13 C14 C9 118.7(3) . . ?
C11 C15 C17 109.4(2) . . ?
C11 C15 C16 111.0(3) . . ?
C17 C15 C16 109.6(3) . . ?
C11 C15 C18 111.8(3) . . ?
C17 C15 C18 107.2(3) . . ?
C16 C15 C18 107.7(3) . . ?
C20 C19 N1 111.2(2) . . ?
C25 C20 C21 121.3(3) . . ?
C25 C20 C19 121.0(2) . . ?
C21 C20 C19 117.6(2) . . ?
O3 C21 C20 118.5(2) . . ?
O3 C21 C22 121.7(2) . . ?
C20 C21 C22 119.8(2) . . ?
C23 C22 C21 117.3(2) . . ?
C23 C22 C26 121.1(2) . . ?
C21 C22 C26 121.6(2) . . ?
C24 C23 C22 121.8(3) . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 Br2 119.8(2) . . ?
C25 C24 Br2 118.7(2) . . ?
C24 C25 C20 118.3(3) . . ?
C27 C26 C22 112.2(2) . . ?
C27 C26 C28 107.0(2) . . ?
C22 C26 C28 110.2(2) . . ?
C27 C26 C29 107.1(2) . . ?
C22 C26 C29 109.4(2) . . ?
C28 C26 C29 110.8(2) . . ?
C7S C1S C2S 120.8(4) . . ?
C7S C1S C6S 119.2(4) . . ?
C2S C1S C6S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C7S' C1S' C2S' 119.3(5) . . ?
C7S' C1S' C6S' 120.2(5) . . ?
C2S' C1S' C6S' 120.0 . . ?
C1S' C2S' C3S' 120.0 . . ?
C4S' C3S' C2S' 120.0 . . ?
C5S' C4S' C3S' 120.0 . . ?
C4S' C5S' C6S' 120.0 . . ?
C5S' C6S' C1S' 120.0 . . ?
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 O1 1.7408(19) . ?
Al1 O2 1.7642(19) . ?
Al1 O3 1.7806(19) . ?
Al1 N2 2.099(2) . ?
Al1 N1 2.153(2) . ?
Br1 C13 1.906(3) . ?
Br2 C24 1.905(3) . ?
N1 C4 1.476(3) . ?
N1 C8 1.489(3) . ?
N1 C19 1.500(3) . ?
N2 C5 1.483(4) . ?
N2 C7 1.484(4) . ?
N2 C6 1.497(4) . ?
O1 C1 1.397(3) . ?
O2 C10 1.345(3) . ?
O3 C21 1.343(3) . ?
C1 C3 1.499(5) . ?
C1 C2 1.503(5) . ?
C4 C5 1.502(4) . ?
C8 C9 1.499(4) . ?
C9 C14 1.395(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.415(4) . ?
C11 C12 1.396(4) . ?
C11 C15 1.530(4) . ?
C12 C13 1.373(4) . ?
C13 C14 1.371(4) . ?
C15 C17 1.532(5) . ?
C15 C16 1.532(4) . ?
C15 C18 1.545(4) . ?
C19 C20 1.496(4) . ?
C20 C25 1.389(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.420(4) . ?
C22 C23 1.394(4) . ?
C22 C26 1.533(4) . ?
C23 C24 1.376(4) . ?
C24 C25 1.378(4) . ?
C26 C27 1.531(4) . ?
C26 C28 1.535(4) . ?
C26 C29 1.537(4) . ?
C1S C7S 1.302(17) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C1S' C7S' 1.302(18) . ?
C1S' C2S' 1.3900 . ?
C1S' C6S' 1.3900 . ?
C2S' C3S' 1.3900 . ?
C3S' C4S' 1.3900 . ?
C4S' C5S' 1.3900 . ?
C5S' C6S' 1.3900 . ?
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
O1 Al1 N1 C4 -34.9(4) . . . . ?
O2 Al1 N1 C4 90.64(17) . . . . ?
O3 Al1 N1 C4 -150.16(17) . . . . ?
N2 Al1 N1 C4 -21.04(17) . . . . ?
O1 Al1 N1 C8 -156.8(3) . . . . ?
O2 Al1 N1 C8 -31.26(17) . . . . ?
O3 Al1 N1 C8 87.94(16) . . . . ?
N2 Al1 N1 C8 -142.94(17) . . . . ?
O1 Al1 N1 C19 84.4(4) . . . . ?
O2 Al1 N1 C19 -150.10(17) . . . . ?
O3 Al1 N1 C19 -30.90(17) . . . . ?
N2 Al1 N1 C19 98.22(17) . . . . ?
O1 Al1 N2 C5 170.32(19) . . . . ?
O2 Al1 N2 C5 -90.78(19) . . . . ?
O3 Al1 N2 C5 73.2(2) . . . . ?
N1 Al1 N2 C5 -6.06(18) . . . . ?
O1 Al1 N2 C7 -69.19(18) . . . . ?
O2 Al1 N2 C7 29.7(2) . . . . ?
O3 Al1 N2 C7 -166.30(17) . . . . ?
N1 Al1 N2 C7 114.43(18) . . . . ?
O1 Al1 N2 C6 47.9(2) . . . . ?
O2 Al1 N2 C6 146.8(2) . . . . ?
O3 Al1 N2 C6 -49.2(2) . . . . ?
N1 Al1 N2 C6 -128.5(2) . . . . ?
O2 Al1 O1 C1 97.9(3) . . . . ?
O3 Al1 O1 C1 -23.7(3) . . . . ?
N2 Al1 O1 C1 -151.4(3) . . . . ?
N1 Al1 O1 C1 -137.8(4) . . . . ?
O1 Al1 O2 C10 156.0(2) . . . . ?
O3 Al1 O2 C10 -98.9(3) . . . . ?
N2 Al1 O2 C10 66.7(3) . . . . ?
N1 Al1 O2 C10 -11.4(3) . . . . ?
O1 Al1 O3 C21 171.3(2) . . . . ?
O2 Al1 O3 C21 65.3(2) . . . . ?
N2 Al1 O3 C21 -97.6(2) . . . . ?
N1 Al1 O3 C21 -22.6(2) . . . . ?
Al1 O1 C1 C3 -108.0(3) . . . . ?
Al1 O1 C1 C2 127.8(3) . . . . ?
C8 N1 C4 C5 165.8(2) . . . . ?
C19 N1 C4 C5 -74.5(3) . . . . ?
Al1 N1 C4 C5 44.3(2) . . . . ?
C7 N2 C5 C4 -87.1(3) . . . . ?
C6 N2 C5 C4 155.5(2) . . . . ?
Al1 N2 C5 C4 31.6(3) . . . . ?
N1 C4 C5 N2 -49.6(3) . . . . ?
C4 N1 C8 C9 -58.4(3) . . . . ?
C19 N1 C8 C9 -178.7(2) . . . . ?
Al1 N1 C8 C9 62.4(2) . . . . ?
N1 C8 C9 C14 133.7(2) . . . . ?
N1 C8 C9 C10 -53.5(3) . . . . ?
Al1 O2 C10 C9 25.7(4) . . . . ?
Al1 O2 C10 C11 -156.5(2) . . . . ?
C14 C9 C10 O2 -179.8(2) . . . . ?
C8 C9 C10 O2 7.5(4) . . . . ?
C14 C9 C10 C11 2.4(4) . . . . ?
C8 C9 C10 C11 -170.3(2) . . . . ?
O2 C10 C11 C12 -179.5(2) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
O2 C10 C11 C15 -3.2(4) . . . . ?
C9 C10 C11 C15 174.6(2) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C15 C11 C12 C13 -176.5(3) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C11 C12 C13 Br1 179.9(2) . . . . ?
C12 C13 C14 C9 -0.7(4) . . . . ?
Br1 C13 C14 C9 -179.16(18) . . . . ?
C10 C9 C14 C13 -1.2(4) . . . . ?
C8 C9 C14 C13 171.5(2) . . . . ?
C12 C11 C15 C17 114.5(3) . . . . ?
C10 C11 C15 C17 -61.7(3) . . . . ?
C12 C11 C15 C16 -124.4(3) . . . . ?
C10 C11 C15 C16 59.4(4) . . . . ?
C12 C11 C15 C18 -4.2(4) . . . . ?
C10 C11 C15 C18 179.7(3) . . . . ?
C4 N1 C19 C20 -173.1(2) . . . . ?
C8 N1 C19 C20 -51.9(3) . . . . ?
Al1 N1 C19 C20 67.9(2) . . . . ?
N1 C19 C20 C25 120.4(3) . . . . ?
N1 C19 C20 C21 -56.0(3) . . . . ?
Al1 O3 C21 C20 42.4(3) . . . . ?
Al1 O3 C21 C22 -137.3(2) . . . . ?
C25 C20 C21 O3 -176.3(2) . . . . ?
C19 C20 C21 O3 0.2(3) . . . . ?
C25 C20 C21 C22 3.5(4) . . . . ?
C19 C20 C21 C22 179.9(2) . . . . ?
O3 C21 C22 C23 176.7(2) . . . . ?
C20 C21 C22 C23 -3.0(4) . . . . ?
O3 C21 C22 C26 -2.9(4) . . . . ?
C20 C21 C22 C26 177.4(2) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C26 C22 C23 C24 180.0(2) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C22 C23 C24 Br2 -179.15(19) . . . . ?
C23 C24 C25 C20 -1.6(4) . . . . ?
Br2 C24 C25 C20 179.50(19) . . . . ?
C21 C20 C25 C24 -1.1(4) . . . . ?
C19 C20 C25 C24 -177.4(2) . . . . ?
C23 C22 C26 C27 1.1(3) . . . . ?
C21 C22 C26 C27 -179.3(2) . . . . ?
C23 C22 C26 C28 -118.1(3) . . . . ?
C21 C22 C26 C28 61.5(3) . . . . ?
C23 C22 C26 C29 119.8(3) . . . . ?
C21 C22 C26 C29 -60.6(3) . . . . ?
C7S C1S C2S C3S -179.0(14) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C7S C1S C6S C5S 179.0(14) . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S' C1S' C2S' C3S' -173(3) . . . . ?
C6S' C1S' C2S' C3S' 0.0 . . . . ?
C1S' C2S' C3S' C4S' 0.0 . . . . ?
C2S' C3S' C4S' C5S' 0.0 . . . . ?
C3S' C4S' C5S' C6S' 0.0 . . . . ?
C4S' C5S' C6S' C1S' 0.0 . . . . ?
C7S' C1S' C6S' C5S' 173(3) . . . . ?
C2S' C1S' C6S' C5S' 0.0 . . . . ?
