#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/91/2019181.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019181
loop_
_publ_author_name
'Mayo, Dennis H.'
'Peng, Yang'
'Zavalij, Peter'
'Bowen, Kit H.'
'Eichhorn, Bryan W.'
_publ_section_title
;
 Aluminium(III) amidinates formed from reactions of `AlCl' with lithium
 amidinates
;
_journal_coeditor_code           KY3026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1120
_journal_page_last               1123
_journal_paper_doi               10.1107/S0108270113023135
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Al (C13 H19 N2)2 Cl]'
_chemical_formula_moiety         'C26 H38 Al Cl N4'
_chemical_formula_sum            'C26 H38 Al Cl N4'
_chemical_formula_weight         469.03
_chemical_name_common            AlCl-complex
_chemical_name_systematic
;
Chloridobis(N,N'-diisopropylbenzimidamido)aluminium(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2012 & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 106.2870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2050(10)
_cell_length_b                   16.4832(9)
_cell_length_c                   17.8498(10)
_cell_measurement_reflns_used    8832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.2
_cell_volume                     5423.8(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'APEX2 and SAINT (Bruker, 2010)'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material
;
APEX2 (Bruker, 2010) and SHELXL2012 (Sheldrick, 2012)
;
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            100296
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.657
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0463
_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)+(0.0100P)²+4.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                7375
_reflns_number_total             10641
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ky3026.cif
_cod_data_source_block           AlPhCNiPr22Cl
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2019181
#BEGIN Tags that were not found in dictionaries:
_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   0.961
_shelx_estimated_absorpt_t_max   0.973
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Al Al1 0.40996(3) 0.30415(4) 0.46657(4) 0.02013(15) Uani d 1
Cl Cl1 0.48446(3) 0.33724(3) 0.39740(3) 0.02442(13) Uani d 1
C C1A 0.45647(11) 0.34633(12) 0.59834(13) 0.0226(5) Uani d 1
C C2A 0.48630(12) 0.37850(13) 0.67933(12) 0.0229(5) Uani d 1
C C3A 0.51624(12) 0.45585(13) 0.69101(13) 0.0269(5) Uani d 1
H H3A 0.5171 0.4886 0.6475 0.032 Uiso calc 1
C C4A 0.54482(12) 0.48525(14) 0.76596(14) 0.0311(6) Uani d 1
H H4A 0.5661 0.5377 0.7738 0.037 Uiso calc 1
C C5A 0.54242(13) 0.43847(15) 0.82921(14) 0.0362(6) Uani d 1
H H5A 0.5614 0.4591 0.8806 0.043 Uiso calc 1
C C6A 0.51261(14) 0.36187(15) 0.81813(14) 0.0382(6) Uani d 1
H H6A 0.5114 0.3298 0.8619 0.046 Uiso calc 1
C C7A 0.48443(13) 0.33143(14) 0.74348(13) 0.0312(6) Uani d 1
H H7A 0.4639 0.2786 0.7360 0.037 Uiso calc 1
N N1A 0.39906(9) 0.37715(10) 0.54562(10) 0.0239(4) Uani d 1
C C11A 0.34861(12) 0.43629(14) 0.56244(13) 0.0281(5) Uani d 1
H H11A 0.3687 0.4558 0.6173 0.034 Uiso calc 1
C C12A 0.27567(13) 0.39630(16) 0.55493(16) 0.0400(6) Uani d 1
H H12A 0.2558 0.3759 0.5016 0.060 Uiso calc 1
H H12B 0.2422 0.4361 0.5665 0.060 Uiso calc 1
H H12C 0.2820 0.3511 0.5919 0.060 Uiso calc 1
C C13A 0.34198(13) 0.50824(14) 0.50763(15) 0.0356(6) Uani d 1
H H13A 0.3898 0.5329 0.5148 0.053 Uiso calc 1
H H13B 0.3088 0.5484 0.5192 0.053 Uiso calc 1
H H13C 0.3230 0.4898 0.4535 0.053 Uiso calc 1
N N2A 0.48408(9) 0.28481(10) 0.56825(10) 0.0223(4) Uani d 1
C C21A 0.55718(12) 0.25225(13) 0.60462(14) 0.0276(5) Uani d 1
H H21A 0.5635 0.2450 0.6618 0.033 Uiso calc 1
C C22A 0.56353(13) 0.16986(14) 0.56882(14) 0.0338(6) Uani d 1
H H22A 0.5286 0.1322 0.5808 0.051 Uiso calc 1
H H22B 0.6128 0.1488 0.5905 0.051 Uiso calc 1
H H22C 0.5533 0.1755 0.5121 0.051 Uiso calc 1
C C23A 0.61602(13) 0.30916(15) 0.59374(16) 0.0415(7) Uani d 1
H H23A 0.6106 0.3164 0.5379 0.062 Uiso calc 1
H H23B 0.6638 0.2859 0.6189 0.062 Uiso calc 1
H H23C 0.6116 0.3618 0.6174 0.062 Uiso calc 1
C C1B 0.30417(11) 0.24168(13) 0.38434(12) 0.0212(5) Uani d 1
C C2B 0.24110(11) 0.19646(13) 0.33379(12) 0.0227(5) Uani d 1
C C3B 0.25077(12) 0.14563(14) 0.27549(13) 0.0283(5) Uani d 1
H H3B 0.2971 0.1412 0.2666 0.034 Uiso calc 1
C C4B 0.19276(13) 0.10123(15) 0.23016(14) 0.0344(6) Uani d 1
H H4B 0.1992 0.0675 0.1894 0.041 Uiso calc 1
C C5B 0.12579(14) 0.10598(16) 0.24418(15) 0.0393(6) Uani d 1
H H5B 0.0863 0.0749 0.2136 0.047 Uiso calc 1
C C6B 0.11620(13) 0.15570(16) 0.30243(15) 0.0388(6) Uani d 1
H H6B 0.0701 0.1587 0.3121 0.047 Uiso calc 1
C C7B 0.17323(12) 0.20128(14) 0.34691(13) 0.0295(5) Uani d 1
H H7B 0.1661 0.2360 0.3866 0.035 Uiso calc 1
N N1B 0.35512(9) 0.20577(10) 0.44238(10) 0.0213(4) Uani d 1
C C11B 0.34447(12) 0.12476(13) 0.47142(13) 0.0256(5) Uani d 1
H H11B 0.2934 0.1079 0.4452 0.031 Uiso calc 1
C C12B 0.35318(13) 0.12823(15) 0.55884(13) 0.0348(6) Uani d 1
H H12D 0.4028 0.1447 0.5862 0.052 Uiso calc 1
H H12E 0.3435 0.0745 0.5773 0.052 Uiso calc 1
H H12F 0.3189 0.1676 0.5693 0.052 Uiso calc 1
C C13B 0.39439(13) 0.06279(13) 0.45069(14) 0.0329(6) Uani d 1
H H13D 0.3859 0.0616 0.3939 0.049 Uiso calc 1
H H13E 0.3845 0.0091 0.4689 0.049 Uiso calc 1
H H13F 0.4450 0.0777 0.4758 0.049 Uiso calc 1
N N2B 0.31993(9) 0.31941(10) 0.38067(10) 0.0220(4) Uani d 1
C C21B 0.28949(12) 0.37497(13) 0.31475(13) 0.0272(5) Uani d 1
H H21B 0.3180 0.4264 0.3275 0.033 Uiso calc 1
C C22B 0.21167(13) 0.39796(15) 0.30638(15) 0.0383(6) Uani d 1
H H22D 0.1804 0.3506 0.2892 0.058 Uiso calc 1
H H22E 0.1971 0.4414 0.2677 0.058 Uiso calc 1
H H22F 0.2069 0.4168 0.3568 0.058 Uiso calc 1
C C23B 0.30095(13) 0.34464(14) 0.23853(13) 0.0319(6) Uani d 1
H H23D 0.3521 0.3306 0.2468 0.048 Uiso calc 1
H H23E 0.2872 0.3873 0.1988 0.048 Uiso calc 1
H H23F 0.2709 0.2965 0.2209 0.048 Uiso calc 1
Al Al2 0.09906(3) 0.69869(4) 0.04045(4) 0.01958(14) Uani d 1
Cl Cl2 0.03433(3) 0.64402(3) 0.11154(3) 0.02421(13) Uani d 1
C C1C 0.19838(11) 0.77567(12) 0.11760(12) 0.0207(5) Uani d 1
C C2C 0.25703(11) 0.82799(13) 0.16634(12) 0.0212(5) Uani d 1
C C3C 0.32648(12) 0.82681(13) 0.15708(13) 0.0265(5) Uani d 1
H H3C 0.3376 0.7907 0.1206 0.032 Uiso calc 1
C C4C 0.37958(13) 0.87813(14) 0.20084(13) 0.0308(6) Uani d 1
H H4C 0.4268 0.8776 0.1938 0.037 Uiso calc 1
C C5C 0.36378(13) 0.93017(14) 0.25483(13) 0.0308(6) Uani d 1
H H5C 0.4001 0.9658 0.2844 0.037 Uiso calc 1
C C6C 0.29541(13) 0.93037(14) 0.26565(13) 0.0309(6) Uani d 1
H H6C 0.2851 0.9650 0.3037 0.037 Uiso calc 1
C C7C 0.24181(12) 0.88011(13) 0.22103(13) 0.0267(5) Uani d 1
H H7C 0.1945 0.8812 0.2278 0.032 Uiso calc 1
N N1C 0.19321(9) 0.69659(10) 0.12535(10) 0.0217(4) Uani d 1
C C11C 0.23760(12) 0.65363(13) 0.19509(13) 0.0272(5) Uani d 1
H H11C 0.2856 0.6817 0.2133 0.033 Uiso calc 1
C C12C 0.25070(15) 0.56752(14) 0.17359(15) 0.0420(7) Uani d 1
H H12G 0.2041 0.5394 0.1543 0.063 Uiso calc 1
H H12H 0.2806 0.5393 0.2197 0.063 Uiso calc 1
H H12I 0.2758 0.5680 0.1328 0.063 Uiso calc 1
C C13C 0.20164(13) 0.65577(15) 0.26103(13) 0.0359(6) Uani d 1
H H13G 0.1967 0.7122 0.2761 0.054 Uiso calc 1
H H13H 0.2315 0.6258 0.3060 0.054 Uiso calc 1
H H13I 0.1535 0.6307 0.2434 0.054 Uiso calc 1
N N2C 0.14207(9) 0.80444(10) 0.06068(10) 0.0201(4) Uani d 1
C C21C 0.14526(12) 0.88486(13) 0.02560(13) 0.0247(5) Uani d 1
H H21C 0.1954 0.9067 0.0478 0.030 Uiso calc 1
C C22C 0.13202(14) 0.87677(14) -0.06213(13) 0.0347(6) Uani d 1
H H22G 0.1676 0.8392 -0.0729 0.052 Uiso calc 1
H H22H 0.1370 0.9300 -0.0845 0.052 Uiso calc 1
H H22I 0.0830 0.8558 -0.0856 0.052 Uiso calc 1
C C23C 0.09284(13) 0.94365(13) 0.04646(14) 0.0303(6) Uani d 1
H H23G 0.0432 0.9233 0.0260 0.045 Uiso calc 1
H H23H 0.0969 0.9969 0.0236 0.045 Uiso calc 1
H H23I 0.1046 0.9487 0.1033 0.045 Uiso calc 1
C C1D 0.04966(11) 0.66175(12) -0.09242(12) 0.0209(5) Uani d 1
C C2D 0.02093(11) 0.63235(13) -0.17414(12) 0.0214(5) Uani d 1
C C3D 0.02412(12) 0.68126(14) -0.23634(13) 0.0283(5) Uani d 1
H H3D 0.0435 0.7345 -0.2269 0.034 Uiso calc 1
C C4D -0.00084(13) 0.65272(14) -0.31228(14) 0.0329(6) Uani d 1
H H4D 0.0019 0.6862 -0.3547 0.039 Uiso calc 1
C C5D -0.02962(12) 0.57563(14) -0.32616(13) 0.0309(6) Uani d 1
H H5D -0.0469 0.5562 -0.3782 0.037 Uiso calc 1
C C6D -0.03325(12) 0.52686(14) -0.26466(13) 0.0286(5) Uani d 1
H H6D -0.0534 0.4740 -0.2745 0.034 Uiso calc 1
C C7D -0.00768(12) 0.55463(13) -0.18853(13) 0.0263(5) Uani d 1
H H7D -0.0097 0.5206 -0.1463 0.032 Uiso calc 1
N N1D 0.01586(9) 0.71126(10) -0.05597(10) 0.0227(4) Uani d 1
C C11D -0.06152(12) 0.73053(14) -0.08691(13) 0.0282(5) Uani d 1
H H11D -0.0729 0.7380 -0.1447 0.034 Uiso calc 1
C C12D -0.07695(13) 0.80964(16) -0.05082(14) 0.0407(7) Uani d 1
H H12J -0.0628 0.8044 0.0061 0.061 Uiso calc 1
H H12K -0.1289 0.8220 -0.0696 0.061 Uiso calc 1
H H12L -0.0491 0.8536 -0.0657 0.061 Uiso calc 1
C C13D -0.10924(13) 0.66258(16) -0.07050(15) 0.0421(7) Uani d 1
H H13J -0.0988 0.6121 -0.0943 0.063 Uiso calc 1
H H13K -0.1604 0.6769 -0.0927 0.063 Uiso calc 1
H H13L -0.0991 0.6551 -0.0140 0.063 Uiso calc 1
N N2D 0.11453(9) 0.63989(11) -0.04533(10) 0.0227(4) Uani d 1
C C21D 0.16736(13) 0.59264(15) -0.07247(14) 0.0355(6) Uani d 1
H H21D 0.1514 0.5919 -0.1308 0.043 Uiso calc 1
C C22D 0.24112(13) 0.63313(18) -0.04624(16) 0.0460(7) Uani d 1
H H22J 0.2386 0.6866 -0.0708 0.069 Uiso calc 1
H H22K 0.2769 0.5995 -0.0616 0.069 Uiso calc 1
H H22L 0.2555 0.6394 0.0106 0.069 Uiso calc 1
C C23D 0.16898(15) 0.50588(16) -0.04362(18) 0.0570(9) Uani d 1
H H23J 0.1840 0.5054 0.0136 0.086 Uiso calc 1
H H23K 0.2035 0.4742 -0.0630 0.086 Uiso calc 1
H H23L 0.1205 0.4820 -0.0628 0.086 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_publ_flag
N1A Al1 N1B 122.18(8) y
N1A Al1 N2B 103.84(8) y
N1B Al1 N2B 68.12(7) y
N1A Al1 N2A 68.06(7) y
N1B Al1 N2A 106.08(8) y
N2B Al1 N2A 166.28(8) y
N1A Al1 Cl1 118.73(6) y
N1B Al1 Cl1 119.03(6) y
N2B Al1 Cl1 95.62(6) y
N2A Al1 Cl1 98.02(6) y
N2A C1A N1A 110.55(19) ?
N2A C1A C2A 125.08(19) ?
N1A C1A C2A 124.35(19) ?
C3A C2A C7A 119.5(2) ?
C3A C2A C1A 120.04(19) ?
C7A C2A C1A 120.43(19) ?
C4A C3A C2A 120.1(2) ?
C4A C3A H3A 119.9 ?
C2A C3A H3A 119.9 ?
C5A C4A C3A 120.0(2) ?
C5A C4A H4A 120.0 ?
C3A C4A H4A 120.0 ?
C6A C5A C4A 120.2(2) ?
C6A C5A H5A 119.9 ?
C4A C5A H5A 119.9 ?
C5A C6A C7A 120.3(2) ?
C5A C6A H6A 119.8 ?
C7A C6A H6A 119.8 ?
C6A C7A C2A 119.8(2) ?
C6A C7A H7A 120.1 ?
C2A C7A H7A 120.1 ?
C1A N1A C11A 124.96(18) ?
C1A N1A Al1 92.36(13) ?
C11A N1A Al1 141.91(15) ?
N1A C11A C12A 109.87(19) ?
N1A C11A C13A 109.18(18) ?
C12A C11A C13A 111.9(2) ?
N1A C11A H11A 108.6 ?
C12A C11A H11A 108.6 ?
C13A C11A H11A 108.6 ?
C11A C12A H12A 109.5 ?
C11A C12A H12B 109.5 ?
H12A C12A H12B 109.5 ?
C11A C12A H12C 109.5 ?
H12A C12A H12C 109.5 ?
H12B C12A H12C 109.5 ?
C11A C13A H13A 109.5 ?
C11A C13A H13B 109.5 ?
H13A C13A H13B 109.5 ?
C11A C13A H13C 109.5 ?
H13A C13A H13C 109.5 ?
H13B C13A H13C 109.5 ?
C1A N2A C21A 122.71(18) ?
C1A N2A Al1 88.97(13) ?
C21A N2A Al1 143.97(15) ?
N2A C21A C22A 108.62(18) ?
N2A C21A C23A 111.66(19) ?
C22A C21A C23A 110.3(2) ?
N2A C21A H21A 108.7 ?
C22A C21A H21A 108.7 ?
C23A C21A H21A 108.7 ?
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 ?
C21A C23A H23A 109.5 ?
C21A C23A H23B 109.5 ?
H23A C23A H23B 109.5 ?
C21A C23A H23C 109.5 ?
H23A C23A H23C 109.5 ?
H23B C23A H23C 109.5 ?
N2B C1B N1B 109.70(18) ?
N2B C1B C2B 127.78(19) ?
N1B C1B C2B 122.53(19) ?
C3B C2B C7B 119.3(2) ?
C3B C2B C1B 119.90(19) ?
C7B C2B C1B 120.7(2) ?
C4B C3B C2B 120.1(2) ?
C4B C3B H3B 120.0 ?
C2B C3B H3B 120.0 ?
C5B C4B C3B 120.1(2) ?
C5B C4B H4B 120.0 ?
C3B C4B H4B 120.0 ?
C6B C5B C4B 120.0(2) ?
C6B C5B H5B 120.0 ?
C4B C5B H5B 120.0 ?
C5B C6B C7B 120.4(2) ?
C5B C6B H6B 119.8 ?
C7B C6B H6B 119.8 ?
C6B C7B C2B 120.1(2) ?
C6B C7B H7B 119.9 ?
C2B C7B H7B 119.9 ?
C1B N1B C11B 121.91(18) ?
C1B N1B Al1 92.08(13) ?
C11B N1B Al1 144.38(14) ?
N1B C11B C13B 111.50(18) ?
N1B C11B C12B 109.98(18) ?
C13B C11B C12B 112.34(19) ?
N1B C11B H11B 107.6 ?
C13B C11B H11B 107.6 ?
C12B C11B H11B 107.6 ?
C11B C12B H12D 109.5 ?
C11B C12B H12E 109.5 ?
H12D C12B H12E 109.5 ?
C11B C12B H12F 109.5 ?
H12D C12B H12F 109.5 ?
H12E C12B H12F 109.5 ?
C11B C13B H13D 109.5 ?
C11B C13B H13E 109.5 ?
H13D C13B H13E 109.5 ?
C11B C13B H13F 109.5 ?
H13D C13B H13F 109.5 ?
H13E C13B H13F 109.5 ?
C1B N2B C21B 126.56(18) ?
C1B N2B Al1 90.04(13) ?
C21B N2B Al1 139.55(15) ?
N2B C21B C22B 113.25(18) ?
N2B C21B C23B 112.61(18) ?
C22B C21B C23B 112.4(2) ?
N2B C21B H21B 105.9 ?
C22B C21B H21B 105.9 ?
C23B C21B H21B 105.9 ?
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 ?
C21B C23B H23D 109.5 ?
C21B C23B H23E 109.5 ?
H23D C23B H23E 109.5 ?
C21B C23B H23F 109.5 ?
H23D C23B H23F 109.5 ?
H23E C23B H23F 109.5 ?
N2D Al2 N2C 117.22(8) y
N2D Al2 N1D 68.20(7) y
N2C Al2 N1D 105.37(8) y
N2D Al2 N1C 106.71(8) y
N2C Al2 N1C 67.95(7) y
N1D Al2 N1C 169.27(8) y
N2D Al2 Cl2 119.70(6) y
N2C Al2 Cl2 123.08(6) y
N1D Al2 Cl2 95.41(6) y
N1C Al2 Cl2 95.31(6) y
N1C C1C N2C 111.09(19) ?
N1C C1C C2C 125.32(19) ?
N2C C1C C2C 123.57(18) ?
C3C C2C C7C 119.3(2) ?
C3C C2C C1C 121.08(19) ?
C7C C2C C1C 119.59(19) ?
C4C C3C C2C 120.3(2) ?
C4C C3C H3C 119.9 ?
C2C C3C H3C 119.9 ?
C3C C4C C5C 120.0(2) ?
C3C C4C H4C 120.0 ?
C5C C4C H4C 120.0 ?
C6C C5C C4C 120.1(2) ?
C6C C5C H5C 120.0 ?
C4C C5C H5C 120.0 ?
C5C C6C C7C 120.1(2) ?
C5C C6C H6C 120.0 ?
C7C C6C H6C 120.0 ?
C6C C7C C2C 120.3(2) ?
C6C C7C H7C 119.9 ?
C2C C7C H7C 119.9 ?
C1C N1C C11C 121.34(18) ?
C1C N1C Al2 88.97(13) ?
C11C N1C Al2 146.00(14) ?
N1C C11C C12C 109.53(19) ?
N1C C11C C13C 111.13(18) ?
C12C C11C C13C 111.2(2) ?
N1C C11C H11C 108.3 ?
C12C C11C H11C 108.3 ?
C13C C11C H11C 108.3 ?
C11C C12C H12G 109.5 ?
C11C C12C H12H 109.5 ?
H12G C12C H12H 109.5 ?
C11C C12C H12I 109.5 ?
H12G C12C H12I 109.5 ?
H12H C12C H12I 109.5 ?
C11C C13C H13G 109.5 ?
C11C C13C H13H 109.5 ?
H13G C13C H13H 109.5 ?
C11C C13C H13I 109.5 ?
H13G C13C H13I 109.5 ?
H13H C13C H13I 109.5 ?
C1C N2C C21C 121.15(17) ?
C1C N2C Al2 91.97(13) ?
C21C N2C Al2 143.46(14) ?
N2C C21C C23C 111.14(18) ?
N2C C21C C22C 110.10(18) ?
C23C C21C C22C 112.21(19) ?
N2C C21C H21C 107.7 ?
C23C C21C H21C 107.7 ?
C22C C21C H21C 107.7 ?
C21C C22C H22G 109.5 ?
C21C C22C H22H 109.5 ?
H22G C22C H22H 109.5 ?
C21C C22C H22I 109.5 ?
H22G C22C H22I 109.5 ?
H22H C22C H22I 109.5 ?
C21C C23C H23G 109.5 ?
C21C C23C H23H 109.5 ?
H23G C23C H23H 109.5 ?
C21C C23C H23I 109.5 ?
H23G C23C H23I 109.5 ?
H23H C23C H23I 109.5 ?
N1D C1D N2D 110.81(18) ?
N1D C1D C2D 125.81(19) ?
N2D C1D C2D 123.38(18) ?
C3D C2D C7D 119.5(2) ?
C3D C2D C1D 120.51(19) ?
C7D C2D C1D 120.01(19) ?
C4D C3D C2D 120.3(2) ?
C4D C3D H3D 119.9 ?
C2D C3D H3D 119.9 ?
C5D C4D C3D 119.9(2) ?
C5D C4D H4D 120.0 ?
C3D C4D H4D 120.0 ?
C6D C5D C4D 120.1(2) ?
C6D C5D H5D 120.0 ?
C4D C5D H5D 120.0 ?
C5D C6D C7D 120.3(2) ?
C5D C6D H6D 119.8 ?
C7D C6D H6D 119.8 ?
C6D C7D C2D 119.9(2) ?
C6D C7D H7D 120.0 ?
C2D C7D H7D 120.0 ?
C1D N1D C11D 122.25(18) ?
C1D N1D Al2 88.60(13) ?
C11D N1D Al2 145.58(15) ?
N1D C11D C12D 108.87(18) ?
N1D C11D C13D 111.59(19) ?
C12D C11D C13D 110.4(2) ?
N1D C11D H11D 108.6 ?
C12D C11D H11D 108.6 ?
C13D C11D H11D 108.6 ?
C11D C12D H12J 109.5 ?
C11D C12D H12K 109.5 ?
H12J C12D H12K 109.5 ?
C11D C12D H12L 109.5 ?
H12J C12D H12L 109.5 ?
H12K C12D H12L 109.5 ?
C11D C13D H13J 109.5 ?
C11D C13D H13K 109.5 ?
H13J C13D H13K 109.5 ?
C11D C13D H13L 109.5 ?
H13J C13D H13L 109.5 ?
H13K C13D H13L 109.5 ?
C1D N2D C21D 122.89(18) ?
C1D N2D Al2 92.30(13) ?
C21D N2D Al2 144.59(15) ?
N2D C21D C22D 109.7(2) ?
N2D C21D C23D 109.8(2) ?
C22D C21D C23D 112.4(2) ?
N2D C21D H21D 108.2 ?
C22D C21D H21D 108.2 ?
C23D C21D H21D 108.2 ?
C21D C22D H22J 109.5 ?
C21D C22D H22K 109.5 ?
H22J C22D H22K 109.5 ?
C21D C22D H22L 109.5 ?
H22J C22D H22L 109.5 ?
H22K C22D H22L 109.5 ?
C21D C23D H23J 109.5 ?
C21D C23D H23K 109.5 ?
H23J C23D H23K 109.5 ?
C21D C23D H23L 109.5 ?
H23J C23D H23L 109.5 ?
H23K C23D H23L 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 N1A 1.9102(18) y
Al1 N1B 1.9157(18) y
Al1 N2B 1.9791(18) y
Al1 N2A 1.9932(18) y
Al1 Cl1 2.2046(8) y
C1A N2A 1.326(3) ?
C1A N1A 1.333(3) ?
C1A C2A 1.495(3) ?
C2A C3A 1.390(3) ?
C2A C7A 1.392(3) ?
C3A C4A 1.383(3) ?
C3A H3A 0.9500 ?
C4A C5A 1.379(3) ?
C4A H4A 0.9500 ?
C5A C6A 1.378(3) ?
C5A H5A 0.9500 ?
C6A C7A 1.384(3) ?
C6A H6A 0.9500 ?
C7A H7A 0.9500 ?
N1A C11A 1.464(3) ?
C11A C12A 1.520(3) ?
C11A C13A 1.520(3) ?
C11A H11A 1.0000 ?
C12A H12A 0.9800 ?
C12A H12B 0.9800 ?
C12A H12C 0.9800 ?
C13A H13A 0.9800 ?
C13A H13B 0.9800 ?
C13A H13C 0.9800 ?
N2A C21A 1.473(3) ?
C21A C22A 1.520(3) ?
C21A C23A 1.522(3) ?
C21A H21A 1.0000 ?
C22A H22A 0.9800 ?
C22A H22B 0.9800 ?
C22A H22C 0.9800 ?
C23A H23A 0.9800 ?
C23A H23B 0.9800 ?
C23A H23C 0.9800 ?
C1B N2B 1.322(3) ?
C1B N1B 1.346(3) ?
C1B C2B 1.491(3) ?
C2B C3B 1.388(3) ?
C2B C7B 1.390(3) ?
C3B C4B 1.388(3) ?
C3B H3B 0.9500 ?
C4B C5B 1.380(3) ?
C4B H4B 0.9500 ?
C5B C6B 1.376(4) ?
C5B H5B 0.9500 ?
C6B C7B 1.381(3) ?
C6B H6B 0.9500 ?
C7B H7B 0.9500 ?
N1B C11B 1.467(3) ?
C11B C13B 1.516(3) ?
C11B C12B 1.523(3) ?
C11B H11B 1.0000 ?
C12B H12D 0.9800 ?
C12B H12E 0.9800 ?
C12B H12F 0.9800 ?
C13B H13D 0.9800 ?
C13B H13E 0.9800 ?
C13B H13F 0.9800 ?
N2B C21B 1.476(3) ?
C21B C22B 1.508(3) ?
C21B C23B 1.522(3) ?
C21B H21B 1.0000 ?
C22B H22D 0.9800 ?
C22B H22E 0.9800 ?
C22B H22F 0.9800 ?
C23B H23D 0.9800 ?
C23B H23E 0.9800 ?
C23B H23F 0.9800 ?
Al2 N2D 1.9046(18) y
Al2 N2C 1.9194(18) y
Al2 N1D 2.0039(18) y
Al2 N1C 2.0076(18) y
Al2 Cl2 2.2027(8) y
C1C N1C 1.317(3) ?
C1C N2C 1.345(3) ?
C1C C2C 1.490(3) ?
C2C C3C 1.389(3) ?
C2C C7C 1.392(3) ?
C3C C4C 1.385(3) ?
C3C H3C 0.9500 ?
C4C C5C 1.386(3) ?
C4C H4C 0.9500 ?
C5C C6C 1.380(3) ?
C5C H5C 0.9500 ?
C6C C7C 1.386(3) ?
C6C H6C 0.9500 ?
C7C H7C 0.9500 ?
N1C C11C 1.477(3) ?
C11C C12C 1.510(3) ?
C11C C13C 1.523(3) ?
C11C H11C 1.0000 ?
C12C H12G 0.9800 ?
C12C H12H 0.9800 ?
C12C H12I 0.9800 ?
C13C H13G 0.9800 ?
C13C H13H 0.9800 ?
C13C H13I 0.9800 ?
N2C C21C 1.475(3) ?
C21C C23C 1.517(3) ?
C21C C22C 1.520(3) ?
C21C H21C 1.0000 ?
C22C H22G 0.9800 ?
C22C H22H 0.9800 ?
C22C H22I 0.9800 ?
C23C H23G 0.9800 ?
C23C H23H 0.9800 ?
C23C H23I 0.9800 ?
C1D N1D 1.322(3) ?
C1D N2D 1.342(3) ?
C1D C2D 1.489(3) ?
C2D C3D 1.387(3) ?
C2D C7D 1.389(3) ?
C3D C4D 1.387(3) ?
C3D H3D 0.9500 ?
C4D C5D 1.380(3) ?
C4D H4D 0.9500 ?
C5D C6D 1.378(3) ?
C5D H5D 0.9500 ?
C6D C7D 1.387(3) ?
C6D H6D 0.9500 ?
C7D H7D 0.9500 ?
N1D C11D 1.468(3) ?
C11D C12D 1.520(3) ?
C11D C13D 1.527(3) ?
C11D H11D 1.0000 ?
C12D H12J 0.9800 ?
C12D H12K 0.9800 ?
C12D H12L 0.9800 ?
C13D H13J 0.9800 ?
C13D H13K 0.9800 ?
C13D H13L 0.9800 ?
N2D C21D 1.465(3) ?
C21D C22D 1.516(3) ?
C21D C23D 1.517(4) ?
C21D H21D 1.0000 ?
C22D H22J 0.9800 ?
C22D H22K 0.9800 ?
C22D H22L 0.9800 ?
C23D H23J 0.9800 ?
C23D H23K 0.9800 ?
C23D H23L 0.9800 ?
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
N2A C1A C2A C3A 113.2(2)
N1A C1A C2A C3A -65.1(3)
N2A C1A C2A C7A -66.8(3)
N1A C1A C2A C7A 115.0(3)
C7A C2A C3A C4A 0.9(3)
C1A C2A C3A C4A -179.1(2)
C2A C3A C4A C5A -1.2(3)
C3A C4A C5A C6A 1.0(4)
C4A C5A C6A C7A -0.4(4)
C5A C6A C7A C2A 0.0(4)
C3A C2A C7A C6A -0.3(3)
C1A C2A C7A C6A 179.7(2)
N2A C1A N1A C11A 169.42(19)
C2A C1A N1A C11A -12.1(3)
N2A C1A N1A Al1 -2.45(18)
C2A C1A N1A Al1 176.06(18)
C1A N1A C11A C12A -109.8(2)
Al1 N1A C11A C12A 56.9(3)
C1A N1A C11A C13A 127.1(2)
Al1 N1A C11A C13A -66.1(3)
N1A C1A N2A C21A 164.08(19)
C2A C1A N2A C21A -14.4(3)
N1A C1A N2A Al1 2.35(17)
C2A C1A N2A Al1 -176.15(19)
C1A N2A C21A C22A 164.8(2)
Al1 N2A C21A C22A -47.4(3)
C1A N2A C21A C23A -73.4(3)
Al1 N2A C21A C23A 74.4(3)
N2B C1B C2B C3B 103.6(3)
N1B C1B C2B C3B -75.9(3)
N2B C1B C2B C7B -79.7(3)
N1B C1B C2B C7B 100.7(3)
C7B C2B C3B C4B 1.0(3)
C1B C2B C3B C4B 177.7(2)
C2B C3B C4B C5B -1.6(4)
C3B C4B C5B C6B 1.0(4)
C4B C5B C6B C7B 0.2(4)
C5B C6B C7B C2B -0.8(4)
C3B C2B C7B C6B 0.2(3)
C1B C2B C7B C6B -176.5(2)
N2B C1B N1B C11B 166.65(18)
C2B C1B N1B C11B -13.7(3)
N2B C1B N1B Al1 -2.16(17)
C2B C1B N1B Al1 177.48(17)
C1B N1B C11B C13B 111.4(2)
Al1 N1B C11B C13B -88.1(3)
C1B N1B C11B C12B -123.3(2)
Al1 N1B C11B C12B 37.2(3)
N1B C1B N2B C21B 163.53(19)
C2B C1B N2B C21B -16.1(3)
N1B C1B N2B Al1 2.08(17)
C2B C1B N2B Al1 -177.5(2)
C1B N2B C21B C22B 72.6(3)
Al1 N2B C21B C22B -136.8(2)
C1B N2B C21B C23B -56.4(3)
Al1 N2B C21B C23B 94.2(2)
N1C C1C C2C C3C 73.6(3)
N2C C1C C2C C3C -108.4(2)
N1C C1C C2C C7C -107.6(3)
N2C C1C C2C C7C 70.4(3)
C7C C2C C3C C4C -1.2(3)
C1C C2C C3C C4C 177.5(2)
C2C C3C C4C C5C 0.8(3)
C3C C4C C5C C6C 0.7(4)
C4C C5C C6C C7C -1.8(4)
C5C C6C C7C C2C 1.4(3)
C3C C2C C7C C6C 0.1(3)
C1C C2C C7C C6C -178.7(2)
N2C C1C N1C C11C -165.00(18)
C2C C1C N1C C11C 13.2(3)
N2C C1C N1C Al2 -1.29(17)
C2C C1C N1C Al2 176.93(19)
C1C N1C C11C C12C -151.4(2)
Al2 N1C C11C C12C 58.7(3)
C1C N1C C11C C13C 85.3(2)
Al2 N1C C11C C13C -64.6(3)
N1C C1C N2C C21C -162.41(18)
C2C C1C N2C C21C 19.3(3)
N1C C1C N2C Al2 1.35(18)
C2C C1C N2C Al2 -176.91(17)
C1C N2C C21C C23C -112.2(2)
Al2 N2C C21C C23C 95.8(3)
C1C N2C C21C C22C 122.8(2)
Al2 N2C C21C C22C -29.1(3)
N1D C1D C2D C3D 79.8(3)
N2D C1D C2D C3D -100.9(3)
N1D C1D C2D C7D -101.8(3)
N2D C1D C2D C7D 77.4(3)
C7D C2D C3D C4D -0.2(3)
C1D C2D C3D C4D 178.2(2)
C2D C3D C4D C5D 0.6(4)
C3D C4D C5D C6D -0.3(4)
C4D C5D C6D C7D -0.4(3)
C5D C6D C7D C2D 0.8(3)
C3D C2D C7D C6D -0.5(3)
C1D C2D C7D C6D -178.9(2)
N2D C1D N1D C11D -166.39(19)
C2D C1D N1D C11D 13.0(3)
N2D C1D N1D Al2 -2.60(17)
C2D C1D N1D Al2 176.75(19)
C1D N1D C11D C12D -158.9(2)
Al2 N1D C11D C12D 50.7(3)
C1D N1D C11D C13D 79.0(3)
Al2 N1D C11D C13D -71.5(3)
N1D C1D N2D C21D -173.06(19)
C2D C1D N2D C21D 7.6(3)
N1D C1D N2D Al2 2.74(18)
C2D C1D N2D Al2 -176.63(18)
C1D N2D C21D C22D 130.6(2)
Al2 N2D C21D C22D -42.1(4)
C1D N2D C21D C23D -105.3(2)
Al2 N2D C21D C23D 81.9(3)
