#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:42:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179124 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/86/4308662.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_4308662
loop_
_publ_author_name
'Donald J. Darensbourg'
'Damon R. Billodeaux'
_publ_contact_author_name        'Donald J. Darensbourg'
_publ_section_title
;
Aluminum Salen Complexes and Tetrabutylammonium Salts: A Binary Catalytic
System for Production of Polycarbonates from CO2 and Cyclohexene Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1433
_journal_page_last               1442
_journal_paper_doi               10.1021/ic048508g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C22H18AlN2O2, CH2Cl2'
_chemical_formula_sum            'C45 H40 Al2 Cl2 N4 O4'
_chemical_formula_weight         825.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.069(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.977(4)
_cell_length_b                   28.208(7)
_cell_length_c                   9.176(2)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      54.466
_cell_measurement_theta_min      4.840
_cell_volume                     3973.9(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24045
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1183P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2331
_reflns_number_gt                4435
_reflns_number_total             8791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048508gsi20041027_113046_3.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3974.1(16)
_cod_database_code               4308662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.42822(8) 0.39350(5) 0.53252(14) 0.0283(3) Uani 1 1 d . . .
O1A O 0.47022(18) 0.35105(10) 0.4212(3) 0.0330(7) Uani 1 1 d . . .
O2A O 0.53711(18) 0.41839(11) 0.5898(3) 0.0307(7) Uani 1 1 d . . .
N1A N 0.3159(2) 0.39573(12) 0.3628(4) 0.0296(8) Uani 1 1 d . . .
N2A N 0.3818(2) 0.45902(12) 0.5612(4) 0.0277(8) Uani 1 1 d . . .
C1A C 0.4365(3) 0.32598(15) 0.2992(5) 0.0282(10) Uani 1 1 d . . .
C2A C 0.3500(3) 0.33281(15) 0.2074(5) 0.0299(10) Uani 1 1 d . . .
C3A C 0.3178(3) 0.30544(17) 0.0770(5) 0.0367(11) Uani 1 1 d . . .
H3A H 0.2597 0.3102 0.0165 0.044 Uiso 1 1 calc R . .
C4A C 0.3685(3) 0.27196(18) 0.0353(5) 0.0400(12) Uani 1 1 d . . .
H4A H 0.3459 0.2536 -0.0537 0.048 Uiso 1 1 calc R . .
C5A C 0.4539(3) 0.26488(16) 0.1245(5) 0.0326(10) Uani 1 1 d . . .
H5A H 0.4892 0.2416 0.0959 0.039 Uiso 1 1 calc R . .
C6A C 0.4868(3) 0.29123(16) 0.2525(5) 0.0323(10) Uani 1 1 d . . .
H6A H 0.5451 0.2860 0.3114 0.039 Uiso 1 1 calc R . .
C7A C 0.2954(3) 0.36889(16) 0.2428(5) 0.0337(10) Uani 1 1 d . . .
H7A H 0.2397 0.3735 0.1730 0.040 Uiso 1 1 calc R . .
C8A C 0.2554(3) 0.43039(15) 0.3842(5) 0.0301(10) Uani 1 1 d . . .
C9A C 0.2914(3) 0.46436(16) 0.4940(5) 0.0303(10) Uani 1 1 d . . .
C10A C 0.2387(3) 0.50000(17) 0.5276(5) 0.0350(11) Uani 1 1 d . . .
H10A H 0.2625 0.5229 0.6037 0.042 Uiso 1 1 calc R . .
C11A C 0.1517(3) 0.50132(17) 0.4484(6) 0.0421(12) Uani 1 1 d . . .
H11A H 0.1157 0.5257 0.4693 0.051 Uiso 1 1 calc R . .
C12A C 0.1161(3) 0.46802(18) 0.3401(6) 0.0433(12) Uani 1 1 d . . .
H12A H 0.0560 0.4696 0.2871 0.052 Uiso 1 1 calc R . .
C13A C 0.1669(3) 0.43231(17) 0.3075(5) 0.0399(12) Uani 1 1 d . . .
H13A H 0.1419 0.4091 0.2332 0.048 Uiso 1 1 calc R . .
C14A C 0.4267(3) 0.49221(16) 0.6455(5) 0.0319(10) Uani 1 1 d . . .
H14A H 0.3963 0.5199 0.6608 0.038 Uiso 1 1 calc R . .
C15A C 0.5182(3) 0.49031(16) 0.7173(5) 0.0310(10) Uani 1 1 d . . .
C16A C 0.5701(3) 0.45345(15) 0.6843(5) 0.0282(10) Uani 1 1 d . . .
C17A C 0.6602(3) 0.45536(16) 0.7526(5) 0.0312(10) Uani 1 1 d . . .
H17A H 0.6968 0.4318 0.7289 0.037 Uiso 1 1 calc R . .
C18A C 0.6962(3) 0.49090(16) 0.8536(5) 0.0343(11) Uani 1 1 d . . .
H18A H 0.7573 0.4913 0.8993 0.041 Uiso 1 1 calc R . .
C19A C 0.6451(3) 0.52583(16) 0.8891(5) 0.0358(11) Uani 1 1 d . . .
H19A H 0.6703 0.5497 0.9610 0.043 Uiso 1 1 calc R . .
C20A C 0.5573(3) 0.52581(16) 0.8196(5) 0.0357(11) Uani 1 1 d . . .
H20A H 0.5223 0.5505 0.8416 0.043 Uiso 1 1 calc R . .
C21A C 0.4024(3) 0.36056(16) 0.7038(5) 0.0332(10) Uani 1 1 d . . .
H21A H 0.3391 0.3540 0.6770 0.040 Uiso 1 1 calc R . .
H21B H 0.4330 0.3296 0.7178 0.040 Uiso 1 1 calc R . .
C22A C 0.4283(3) 0.38736(17) 0.8562(5) 0.0381(11) Uani 1 1 d . . .
H22A H 0.4909 0.3942 0.8844 0.057 Uiso 1 1 calc R . .
H22B H 0.4147 0.3678 0.9348 0.057 Uiso 1 1 calc R . .
H22C H 0.3957 0.4172 0.8461 0.057 Uiso 1 1 calc R . .
Al2 Al 0.11789(8) 0.65698(5) 0.26469(14) 0.0289(3) Uani 1 1 d . . .
O1B O 0.12684(18) 0.64002(11) 0.4584(3) 0.0338(7) Uani 1 1 d . . .
O2B O 0.01193(19) 0.68281(11) 0.2551(3) 0.0362(8) Uani 1 1 d . . .
N1B N 0.2512(2) 0.66199(12) 0.3258(4) 0.0255(8) Uani 1 1 d . . .
N2B N 0.1395(2) 0.71228(12) 0.1410(4) 0.0263(8) Uani 1 1 d . . .
C1B C 0.1909(3) 0.62595(15) 0.5739(5) 0.0283(10) Uani 1 1 d . . .
C2B C 0.1716(3) 0.60711(16) 0.7039(5) 0.0369(11) Uani 1 1 d . . .
H2B H 0.1126 0.6047 0.7058 0.044 Uiso 1 1 calc R . .
C3B C 0.2365(3) 0.59231(17) 0.8269(5) 0.0379(11) Uani 1 1 d . . .
H3B H 0.2216 0.5798 0.9125 0.045 Uiso 1 1 calc R . .
C4B C 0.3244(3) 0.59529(16) 0.8291(5) 0.0330(11) Uani 1 1 d . . .
H4B H 0.3688 0.5844 0.9143 0.040 Uiso 1 1 calc R . .
C5B C 0.3452(3) 0.61427(15) 0.7059(5) 0.0292(10) Uani 1 1 d . . .
H5B H 0.4047 0.6171 0.7072 0.035 Uiso 1 1 calc R . .
C6B C 0.2802(3) 0.62947(15) 0.5781(5) 0.0275(10) Uani 1 1 d . . .
C7B C 0.3057(3) 0.64888(14) 0.4519(5) 0.0271(9) Uani 1 1 d . . .
H7B H 0.3661 0.6523 0.4617 0.032 Uiso 1 1 calc R . .
C8B C 0.2814(3) 0.68004(15) 0.2066(5) 0.0264(9) Uani 1 1 d . . .
C9B C 0.3628(3) 0.67275(15) 0.1829(5) 0.0281(10) Uani 1 1 d . . .
H9B H 0.4051 0.6542 0.2527 0.034 Uiso 1 1 calc R . .
C10B C 0.3821(3) 0.69222(16) 0.0588(5) 0.0321(10) Uani 1 1 d . . .
H10B H 0.4380 0.6875 0.0440 0.039 Uiso 1 1 calc R . .
C11B C 0.3196(3) 0.71904(15) -0.0458(5) 0.0312(10) Uani 1 1 d . . .
H11B H 0.3327 0.7320 -0.1326 0.037 Uiso 1 1 calc R . .
C12B C 0.2387(3) 0.72669(15) -0.0225(5) 0.0299(10) Uani 1 1 d . . .
H12B H 0.1962 0.7450 -0.0928 0.036 Uiso 1 1 calc R . .
C13B C 0.2200(3) 0.70757(15) 0.1032(5) 0.0274(10) Uani 1 1 d . . .
C14B C 0.0914(3) 0.74989(16) 0.0998(4) 0.0297(10) Uani 1 1 d . . .
H14B H 0.1119 0.7736 0.0447 0.036 Uiso 1 1 calc R . .
C15B C 0.0101(3) 0.75798(16) 0.1314(5) 0.0301(10) Uani 1 1 d . . .
C16B C -0.0269(3) 0.72324(16) 0.2057(5) 0.0296(10) Uani 1 1 d . . .
C17B C -0.1092(3) 0.73294(17) 0.2268(5) 0.0350(11) Uani 1 1 d . . .
H17B H -0.1370 0.7099 0.2727 0.042 Uiso 1 1 calc R . .
C18B C -0.1494(3) 0.77555(18) 0.1814(5) 0.0385(12) Uani 1 1 d . . .
H18B H -0.2044 0.7815 0.1987 0.046 Uiso 1 1 calc R . .
C19B C -0.1128(3) 0.81033(18) 0.1111(5) 0.0400(12) Uani 1 1 d . . .
H19B H -0.1419 0.8396 0.0810 0.048 Uiso 1 1 calc R . .
C20B C -0.0338(3) 0.80137(17) 0.0865(5) 0.0372(11) Uani 1 1 d . . .
H20B H -0.0079 0.8247 0.0383 0.045 Uiso 1 1 calc R . .
C21B C 0.0976(3) 0.60324(17) 0.1225(5) 0.0374(11) Uani 1 1 d . . .
H21C H 0.1535 0.5945 0.1031 0.045 Uiso 1 1 calc R . .
H21D H 0.0777 0.5757 0.1710 0.045 Uiso 1 1 calc R . .
C22B C 0.0310(3) 0.6129(2) -0.0285(6) 0.0550(15) Uani 1 1 d . . .
H22D H -0.0259 0.6192 -0.0116 0.082 Uiso 1 1 calc R . .
H22E H 0.0267 0.5853 -0.0948 0.082 Uiso 1 1 calc R . .
H22F H 0.0492 0.6406 -0.0766 0.082 Uiso 1 1 calc R . .
C1S C 0.9050(3) 0.5784(2) 0.2712(7) 0.0563(15) Uani 1 1 d . . .
H1S1 H 0.9230 0.5695 0.3797 0.068 Uiso 1 1 calc R . .
H1S2 H 0.9486 0.6009 0.2532 0.068 Uiso 1 1 calc R . .
Cl1S Cl 0.80325(9) 0.60608(6) 0.2287(2) 0.0742(5) Uani 1 1 d . . .
Cl2S Cl 0.90198(10) 0.52786(6) 0.1601(2) 0.0802(6) 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_
_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
O2A Al1 O1A 86.80(14) . . ?
O2A Al1 C21A 110.35(17) . . ?
O1A Al1 C21A 109.25(18) . . ?
O2A Al1 N1A 141.75(15) . . ?
O1A Al1 N1A 88.56(14) . . ?
C21A Al1 N1A 107.01(17) . . ?
O2A Al1 N2A 88.03(14) . . ?
O1A Al1 N2A 151.03(15) . . ?
C21A Al1 N2A 99.27(17) . . ?
N1A Al1 N2A 78.12(15) . . ?
C1A O1A Al1 135.1(3) . . ?
C16A O2A Al1 130.9(3) . . ?
C7A N1A C8A 119.6(4) . . ?
C7A N1A Al1 126.5(3) . . ?
C8A N1A Al1 113.9(3) . . ?
C14A N2A C9A 120.9(4) . . ?
C14A N2A Al1 124.9(3) . . ?
C9A N2A Al1 113.9(3) . . ?
O1A C1A C6A 120.2(4) . . ?
O1A C1A C2A 122.5(4) . . ?
C6A C1A C2A 117.3(4) . . ?
C3A C2A C1A 120.1(4) . . ?
C3A C2A C7A 118.8(4) . . ?
C1A C2A C7A 121.0(4) . . ?
C4A C3A C2A 121.0(4) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C3A C4A C5A 119.6(4) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A C4A 120.5(4) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C1A 121.6(4) . . ?
C5A C6A H6A 119.2 . . ?
C1A C6A H6A 119.2 . . ?
N1A C7A C2A 125.3(4) . . ?
N1A C7A H7A 117.4 . . ?
C2A C7A H7A 117.4 . . ?
C13A C8A C9A 119.7(4) . . ?
C13A C8A N1A 126.0(4) . . ?
C9A C8A N1A 114.2(4) . . ?
C8A C9A C10A 120.0(4) . . ?
C8A C9A N2A 114.2(4) . . ?
C10A C9A N2A 125.8(4) . . ?
C11A C10A C9A 118.9(4) . . ?
C11A C10A H10A 120.5 . . ?
C9A C10A H10A 120.5 . . ?
C12A C11A C10A 121.2(4) . . ?
C12A C11A H11A 119.4 . . ?
C10A C11A H11A 119.4 . . ?
C11A C12A C13A 120.5(4) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C12A C13A C8A 119.7(4) . . ?
C12A C13A H13A 120.2 . . ?
C8A C13A H13A 120.2 . . ?
N2A C14A C15A 125.0(4) . . ?
N2A C14A H14A 117.5 . . ?
C15A C14A H14A 117.5 . . ?
C20A C15A C16A 119.4(4) . . ?
C20A C15A C14A 119.6(4) . . ?
C16A C15A C14A 121.0(4) . . ?
O2A C16A C17A 119.6(4) . . ?
O2A C16A C15A 122.5(4) . . ?
C17A C16A C15A 117.8(4) . . ?
C18A C17A C16A 121.0(4) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C19A C18A C17A 121.0(4) . . ?
C19A C18A H18A 119.5 . . ?
C17A C18A H18A 119.5 . . ?
C20A C19A C18A 119.2(4) . . ?
C20A C19A H19A 120.4 . . ?
C18A C19A H19A 120.4 . . ?
C19A C20A C15A 121.5(4) . . ?
C19A C20A H20A 119.2 . . ?
C15A C20A H20A 119.2 . . ?
C22A C21A Al1 115.5(3) . . ?
C22A C21A H21A 108.4 . . ?
Al1 C21A H21A 108.4 . . ?
C22A C21A H21B 108.4 . . ?
Al1 C21A H21B 108.4 . . ?
H21A C21A H21B 107.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O1B Al2 O2B 88.44(14) . . ?
O1B Al2 C21B 113.69(19) . . ?
O2B Al2 C21B 107.18(18) . . ?
O1B Al2 N2B 141.24(16) . . ?
O2B Al2 N2B 87.98(14) . . ?
C21B Al2 N2B 104.21(18) . . ?
O1B Al2 N1B 87.47(14) . . ?
O2B Al2 N1B 149.97(16) . . ?
C21B Al2 N1B 101.69(17) . . ?
N2B Al2 N1B 76.95(14) . . ?
C1B O1B Al2 134.8(3) . . ?
C16B O2B Al2 134.9(3) . . ?
C7B N1B C8B 120.5(3) . . ?
C7B N1B Al2 127.9(3) . . ?
C8B N1B Al2 111.5(3) . . ?
C14B N2B C13B 120.2(4) . . ?
C14B N2B Al2 127.9(3) . . ?
C13B N2B Al2 111.8(3) . . ?
O1B C1B C2B 119.3(4) . . ?
O1B C1B C6B 123.6(4) . . ?
C2B C1B C6B 117.1(4) . . ?
C3B C2B C1B 121.1(4) . . ?
C3B C2B H2B 119.4 . . ?
C1B C2B H2B 119.4 . . ?
C2B C3B C4B 121.4(4) . . ?
C2B C3B H3B 119.3 . . ?
C4B C3B H3B 119.3 . . ?
C5B C4B C3B 118.8(4) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
C4B C5B C6B 121.1(4) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C5B C6B C1B 120.5(4) . . ?
C5B C6B C7B 118.8(4) . . ?
C1B C6B C7B 120.7(4) . . ?
N1B C7B C6B 124.0(4) . . ?
N1B C7B H7B 118.0 . . ?
C6B C7B H7B 118.0 . . ?
C9B C8B C13B 119.1(4) . . ?
C9B C8B N1B 127.2(4) . . ?
C13B C8B N1B 113.7(4) . . ?
C10B C9B C8B 120.3(4) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C9B C10B C11B 120.2(4) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B H10B 119.9 . . ?
C12B C11B C10B 119.8(4) . . ?
C12B C11B H11B 120.1 . . ?
C10B C11B H11B 120.1 . . ?
C13B C12B C11B 119.7(4) . . ?
C13B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
C12B C13B C8B 120.8(4) . . ?
C12B C13B N2B 125.8(4) . . ?
C8B C13B N2B 113.4(4) . . ?
N2B C14B C15B 124.6(4) . . ?
N2B C14B H14B 117.7 . . ?
C15B C14B H14B 117.7 . . ?
C16B C15B C20B 120.1(4) . . ?
C16B C15B C14B 120.9(4) . . ?
C20B C15B C14B 119.0(4) . . ?
O2B C16B C17B 119.3(4) . . ?
O2B C16B C15B 123.1(4) . . ?
C17B C16B C15B 117.6(4) . . ?
C18B C17B C16B 120.3(4) . . ?
C18B C17B H17B 119.8 . . ?
C16B C17B H17B 119.8 . . ?
C17B C18B C19B 122.6(4) . . ?
C17B C18B H18B 118.7 . . ?
C19B C18B H18B 118.7 . . ?
C20B C19B C18B 118.2(4) . . ?
C20B C19B H19B 120.9 . . ?
C18B C19B H19B 120.9 . . ?
C19B C20B C15B 121.2(4) . . ?
C19B C20B H20B 119.4 . . ?
C15B C20B H20B 119.4 . . ?
C22B C21B Al2 114.3(3) . . ?
C22B C21B H21C 108.7 . . ?
Al2 C21B H21C 108.7 . . ?
C22B C21B H21D 108.7 . . ?
Al2 C21B H21D 108.7 . . ?
H21C C21B H21D 107.6 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
Cl1S C1S Cl2S 111.2(3) . . ?
Cl1S C1S H1S1 109.4 . . ?
Cl2S C1S H1S1 109.4 . . ?
Cl1S C1S H1S2 109.4 . . ?
Cl2S C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?
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 O2A 1.814(3) . ?
Al1 O1A 1.818(3) . ?
Al1 C21A 1.965(5) . ?
Al1 N1A 2.026(4) . ?
Al1 N2A 2.036(4) . ?
O1A C1A 1.308(5) . ?
O2A C16A 1.325(5) . ?
N1A C7A 1.301(5) . ?
N1A C8A 1.426(5) . ?
N2A C14A 1.297(5) . ?
N2A C9A 1.412(5) . ?
C1A C6A 1.408(6) . ?
C1A C2A 1.418(6) . ?
C2A C3A 1.397(6) . ?
C2A C7A 1.436(6) . ?
C3A C4A 1.366(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.397(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.366(6) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C13A 1.394(6) . ?
C8A C9A 1.394(6) . ?
C9A C10A 1.400(6) . ?
C10A C11A 1.380(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.371(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.378(6) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.429(6) . ?
C14A H14A 0.9500 . ?
C15A C20A 1.397(6) . ?
C15A C16A 1.414(6) . ?
C16A C17A 1.402(6) . ?
C17A C18A 1.378(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.376(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.370(6) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.542(6) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
Al2 O1B 1.808(3) . ?
Al2 O2B 1.823(3) . ?
Al2 C21B 1.968(5) . ?
Al2 N2B 2.014(4) . ?
Al2 N1B 2.051(4) . ?
O1B C1B 1.315(5) . ?
O2B C16B 1.317(5) . ?
N1B C7B 1.295(5) . ?
N1B C8B 1.408(5) . ?
N2B C14B 1.303(5) . ?
N2B C13B 1.429(5) . ?
C1B C2B 1.416(6) . ?
C1B C6B 1.420(6) . ?
C2B C3B 1.369(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.402(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.373(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.401(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.437(6) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.391(6) . ?
C8B C13B 1.397(6) . ?
C9B C10B 1.374(6) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.400(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.384(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.378(6) . ?
C12B H12B 0.9500 . ?
C14B C15B 1.425(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.413(6) . ?
C15B C20B 1.414(6) . ?
C16B C17B 1.408(6) . ?
C17B C18B 1.372(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.389(7) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.365(6) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.520(7) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C1S Cl1S 1.746(6) . ?
C1S Cl2S 1.746(6) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
