#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305358.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_4305358
loop_
_publ_author_name
'Clinton L. Lund'
'Jörg A. Schachner'
'Ian J. Burgess'
'J. Wilson Quail'
'Gabriele Schatte'
_publ_contact_author_address
; Department of Chemistry
  University of Saskatchewan
  Saskatoon, Saskatchewan S7N 5C9
  Canada
;
_publ_contact_author_email       jens.mueller@usask.ca
_publ_contact_author_fax         '001 306 966 4730'
_publ_contact_author_name        'Dr Jens Mueller'
_publ_contact_author_phone       '001 306 966 2466'
_publ_section_title
;
Synthesis and Characterization of Aluminum- and Gallium-Bridged
[1.1]Chromarenophanes and [1.1]Molybdarenophanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5992
_journal_page_last               6000
_journal_paper_doi               10.1021/ic800336f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C42 H44 Al2 Cr2 N2, C6 H12'
_chemical_formula_sum            'C48 H56 Al2 Cr2 N2'
_chemical_formula_weight         818.91
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.322(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9117(9)
_cell_length_b                   19.9361(16)
_cell_length_c                   10.638(2)
_cell_measurement_reflns_used    7202
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     1944.6(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21561
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Shelxtl 6.10 (Bruker-AXS, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3825
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0544
_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)+(0.0556P)²+4.2051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                3097
_reflns_number_total             3825
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic800336f-file002_2.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305358
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
Cr1 Cr 1.21178(6) 0.09434(3) 0.45412(6) 0.01751(18) Uani 1 1 d . . .
Al1 Al 0.93443(11) 0.08776(5) 0.62233(11) 0.0171(2) Uani 1 1 d . . .
N1 N 0.9464(3) 0.14178(15) 0.7926(3) 0.0224(7) Uani 1 1 d . . .
C1 C 1.1271(4) 0.10547(18) 0.6149(4) 0.0205(7) Uani 1 1 d . . .
C2 C 1.1545(4) 0.16946(19) 0.5682(4) 0.0264(8) Uani 1 1 d . . .
H2 H 1.0788 0.2020 0.5412 0.032 Uiso 1 1 calc R . .
C3 C 1.2893(4) 0.1862(2) 0.5606(4) 0.0317(9) Uani 1 1 d . . .
H3 H 1.3029 0.2294 0.5297 0.038 Uiso 1 1 calc R . .
C4 C 1.4033(4) 0.1395(2) 0.5984(4) 0.0375(11) Uani 1 1 d . . .
H4 H 1.4935 0.1503 0.5912 0.045 Uiso 1 1 calc R . .
C5 C 1.3825(4) 0.0765(3) 0.6468(4) 0.0401(11) Uani 1 1 d . . .
H5 H 1.4598 0.0448 0.6744 0.048 Uiso 1 1 calc R . .
C6 C 1.2461(4) 0.0597(2) 0.6550(4) 0.0295(9) Uani 1 1 d . . .
H6 H 1.2345 0.0168 0.6882 0.035 Uiso 1 1 calc R . .
C7 C 0.8797(4) -0.00242(18) 0.6597(4) 0.0232(8) Uani 1 1 d . . .
C8 C 0.7338(5) -0.0149(2) 0.6506(5) 0.0355(10) Uani 1 1 d . . .
H8 H 0.6633 0.0197 0.6169 0.043 Uiso 1 1 calc R . .
C9 C 0.6904(6) -0.0763(2) 0.6893(5) 0.0435(12) Uani 1 1 d . . .
H9 H 0.5932 -0.0820 0.6839 0.052 Uiso 1 1 calc R . .
C10 C 0.7912(6) -0.1288(2) 0.7360(4) 0.0455(13) Uani 1 1 d . . .
H10 H 0.7619 -0.1706 0.7602 0.055 Uiso 1 1 calc R . .
C11 C 0.9353(6) -0.1193(2) 0.7468(4) 0.0415(12) Uani 1 1 d . . .
H11 H 1.0041 -0.1547 0.7791 0.050 Uiso 1 1 calc R . .
C12 C 0.9784(5) -0.05715(19) 0.7096(4) 0.0300(9) Uani 1 1 d . . .
H12 H 1.0767 -0.0517 0.7182 0.036 Uiso 1 1 calc R . .
C13 C 0.7828(4) 0.15304(18) 0.5183(4) 0.0217(8) Uani 1 1 d . . .
C14 C 0.7874(4) 0.20966(18) 0.5992(4) 0.0229(8) Uani 1 1 d . . .
C15 C 0.6926(4) 0.2637(2) 0.5516(4) 0.0302(9) Uani 1 1 d . . .
H15 H 0.6985 0.3011 0.6086 0.036 Uiso 1 1 calc R . .
C16 C 0.5891(5) 0.2622(2) 0.4194(5) 0.0364(10) Uani 1 1 d . . .
H16 H 0.5234 0.2986 0.3857 0.044 Uiso 1 1 calc R . .
C17 C 0.5822(4) 0.2079(2) 0.3377(4) 0.0354(10) Uani 1 1 d . . .
H17 H 0.5116 0.2069 0.2474 0.042 Uiso 1 1 calc R . .
C18 C 0.6780(4) 0.1541(2) 0.3863(4) 0.0296(9) Uani 1 1 d . . .
H18 H 0.6716 0.1172 0.3279 0.036 Uiso 1 1 calc R . .
C19 C 0.9069(4) 0.21139(18) 0.7399(4) 0.0263(8) Uani 1 1 d . . .
H19A H 0.9939 0.2343 0.7361 0.032 Uiso 1 1 calc R . .
H19B H 0.8730 0.2370 0.8021 0.032 Uiso 1 1 calc R . .
C20 C 1.0932(5) 0.1414(2) 0.9028(4) 0.0348(10) Uani 1 1 d . . .
H20A H 1.0949 0.1727 0.9743 0.052 Uiso 1 1 calc R . .
H20B H 1.1659 0.1551 0.8661 0.052 Uiso 1 1 calc R . .
H20C H 1.1158 0.0961 0.9408 0.052 Uiso 1 1 calc R . .
C21 C 0.8391(5) 0.1182(2) 0.8497(4) 0.0333(10) Uani 1 1 d . . .
H21A H 0.8639 0.0724 0.8844 0.050 Uiso 1 1 calc R . .
H21B H 0.7411 0.1186 0.7783 0.050 Uiso 1 1 calc R . .
H21C H 0.8417 0.1479 0.9239 0.050 Uiso 1 1 calc R . .
C22 C 0.6006(11) 0.0669(6) 0.0886(12) 0.055(2) Uani 0.50 1 d PDU A -2
H22A H 0.6305 0.0510 0.1835 0.066 Uiso 0.50 1 calc PR A -2
H22B H 0.6514 0.1093 0.0864 0.066 Uiso 0.50 1 calc PR A -2
C23 C 0.6233(12) 0.0152(5) -0.0013(12) 0.049(2) Uani 0.50 1 d PDU A -2
H23A H 0.6063 0.0370 -0.0896 0.059 Uiso 0.50 1 calc PR A -2
H23B H 0.7276 0.0025 0.0383 0.059 Uiso 0.50 1 calc PR A -2
C24 C 0.5407(12) -0.0458(5) -0.0298(13) 0.058(2) Uani 0.50 1 d PDU A -2
H24A H 0.5445 -0.0628 -0.1158 0.070 Uiso 0.50 1 calc PR A -2
H24B H 0.5981 -0.0777 0.0417 0.070 Uiso 0.50 1 calc PR A -2
C25 C 0.3936(13) -0.0543(6) -0.0428(16) 0.075(2) Uani 0.50 1 d PDU A -2
H25A H 0.3815 -0.0945 0.0065 0.090 Uiso 0.50 1 calc PR A -2
H25B H 0.3262 -0.0569 -0.1391 0.090 Uiso 0.50 1 calc PR A -2
C26 C 0.3738(15) 0.0074(6) 0.0212(17) 0.076(2) Uani 0.50 1 d PDU A -2
H26A H 0.3989 -0.0040 0.1180 0.091 Uiso 0.50 1 calc PR A -2
H26B H 0.2675 0.0161 -0.0172 0.091 Uiso 0.50 1 calc PR A -2
C27 C 0.4434(11) 0.0730(5) 0.0216(15) 0.067(2) Uani 0.50 1 d PDU A -2
H27A H 0.4180 0.0886 -0.0730 0.080 Uiso 0.50 1 calc PR A -2
H27B H 0.4070 0.1065 0.0698 0.080 Uiso 0.50 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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
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
C8 Cr1 C10 69.85(19) 3_756 3_756 ?
C8 Cr1 C9 38.75(16) 3_756 3_756 ?
C10 Cr1 C9 38.5(2) 3_756 3_756 ?
C8 Cr1 C4 111.01(18) 3_756 . ?
C10 Cr1 C4 103.58(18) 3_756 . ?
C9 Cr1 C4 93.67(18) 3_756 . ?
C8 Cr1 C5 96.51(19) 3_756 . ?
C10 Cr1 C5 133.38(19) 3_756 . ?
C9 Cr1 C5 104.47(19) 3_756 . ?
C4 Cr1 C5 38.33(18) . . ?
C8 Cr1 C2 176.21(16) 3_756 . ?
C10 Cr1 C2 113.79(18) 3_756 . ?
C9 Cr1 C2 144.93(16) 3_756 . ?
C4 Cr1 C2 69.60(16) . . ?
C5 Cr1 C2 81.71(17) . . ?
C8 Cr1 C3 143.76(16) 3_756 . ?
C10 Cr1 C3 95.73(17) 3_756 . ?
C9 Cr1 C3 110.82(16) 3_756 . ?
C4 Cr1 C3 38.26(17) . . ?
C5 Cr1 C3 68.84(19) . . ?
C2 Cr1 C3 38.50(14) . . ?
C8 Cr1 C11 82.04(19) 3_756 3_756 ?
C10 Cr1 C11 38.4(2) 3_756 3_756 ?
C9 Cr1 C11 69.2(2) 3_756 3_756 ?
C4 Cr1 C11 134.64(18) . 3_756 ?
C5 Cr1 C11 171.56(19) . 3_756 ?
C2 Cr1 C11 100.21(18) . 3_756 ?
C3 Cr1 C11 107.56(17) . 3_756 ?
C8 Cr1 C6 107.92(18) 3_756 . ?
C10 Cr1 C6 172.30(19) 3_756 . ?
C9 Cr1 C6 135.82(19) 3_756 . ?
C4 Cr1 C6 70.03(16) . . ?
C5 Cr1 C6 38.96(15) . . ?
C2 Cr1 C6 68.61(16) . . ?
C3 Cr1 C6 81.86(17) . . ?
C11 Cr1 C6 149.31(18) 3_756 . ?
C8 Cr1 C12 68.73(17) 3_756 3_756 ?
C10 Cr1 C12 69.54(17) 3_756 3_756 ?
C9 Cr1 C12 81.89(18) 3_756 3_756 ?
C4 Cr1 C12 172.92(17) . 3_756 ?
C5 Cr1 C12 148.23(18) . 3_756 ?
C2 Cr1 C12 111.16(16) . 3_756 ?
C3 Cr1 C12 138.72(16) . 3_756 ?
C11 Cr1 C12 38.50(16) 3_756 3_756 ?
C6 Cr1 C12 116.96(16) . 3_756 ?
C8 Cr1 C1 137.52(15) 3_756 . ?
C10 Cr1 C1 147.33(19) 3_756 . ?
C9 Cr1 C1 174.15(18) 3_756 . ?
C4 Cr1 C1 84.01(15) . . ?
C5 Cr1 C1 70.44(15) . . ?
C2 Cr1 C1 38.71(14) . . ?
C3 Cr1 C1 70.46(14) . . ?
C11 Cr1 C1 116.12(18) 3_756 . ?
C6 Cr1 C1 38.33(14) . . ?
C12 Cr1 C1 100.92(15) 3_756 . ?
C8 Cr1 C7 38.78(15) 3_756 3_756 ?
C10 Cr1 C7 83.76(15) 3_756 3_756 ?
C9 Cr1 C7 70.60(15) 3_756 3_756 ?
C4 Cr1 C7 144.83(17) . 3_756 ?
C5 Cr1 C7 113.70(18) . 3_756 ?
C2 Cr1 C7 139.13(14) . 3_756 ?
C3 Cr1 C7 176.89(15) . 3_756 ?
C11 Cr1 C7 70.17(15) 3_756 3_756 ?
C6 Cr1 C7 99.05(16) . 3_756 ?
C12 Cr1 C7 38.28(14) 3_756 3_756 ?
C1 Cr1 C7 108.41(14) . 3_756 ?
C7 Al1 C1 121.22(16) . . ?
C7 Al1 C13 120.44(16) . . ?
C1 Al1 C13 113.65(16) . . ?
C7 Al1 N1 103.15(14) . . ?
C1 Al1 N1 101.95(14) . . ?
C13 Al1 N1 85.78(14) . . ?
C20 N1 C21 108.4(3) . . ?
C20 N1 C19 109.9(3) . . ?
C21 N1 C19 108.8(3) . . ?
C20 N1 Al1 113.7(2) . . ?
C21 N1 Al1 112.3(2) . . ?
C19 N1 Al1 103.6(2) . . ?
C6 C1 C2 115.4(3) . . ?
C6 C1 Al1 125.4(3) . . ?
C2 C1 Al1 119.2(3) . . ?
C6 C1 Cr1 69.4(2) . . ?
C2 C1 Cr1 68.8(2) . . ?
Al1 C1 Cr1 132.76(18) . . ?
C3 C2 C1 122.7(4) . . ?
C3 C2 Cr1 70.8(2) . . ?
C1 C2 Cr1 72.5(2) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
Cr1 C2 H2 131.0 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 Cr1 70.8(2) . . ?
C2 C3 Cr1 70.7(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
Cr1 C3 H3 131.6 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 Cr1 71.0(2) . . ?
C5 C4 Cr1 70.8(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
Cr1 C4 H4 130.2 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 Cr1 70.8(2) . . ?
C6 C5 Cr1 71.0(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
Cr1 C5 H5 131.3 . . ?
C1 C6 C5 121.9(4) . . ?
C1 C6 Cr1 72.3(2) . . ?
C5 C6 Cr1 70.1(2) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
Cr1 C6 H6 131.6 . . ?
C12 C7 C8 115.1(4) . . ?
C12 C7 Al1 125.0(3) . . ?
C8 C7 Al1 119.7(3) . . ?
C12 C7 Cr1 69.4(2) . 3_756 ?
C8 C7 Cr1 67.8(2) . 3_756 ?
Al1 C7 Cr1 137.9(2) . 3_756 ?
C9 C8 C7 122.9(4) . . ?
C9 C8 Cr1 70.9(2) . 3_756 ?
C7 C8 Cr1 73.4(2) . 3_756 ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
Cr1 C8 H8 129.9 3_756 . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 Cr1 70.7(3) . 3_756 ?
C8 C9 Cr1 70.4(2) . 3_756 ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
Cr1 C9 H9 131.6 3_756 . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 Cr1 70.8(2) . 3_756 ?
C11 C10 Cr1 71.3(3) . 3_756 ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
Cr1 C10 H10 130.3 3_756 . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 Cr1 70.3(3) . 3_756 ?
C12 C11 Cr1 71.4(2) . 3_756 ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
Cr1 C11 H11 131.1 3_756 . ?
C11 C12 C7 122.4(4) . . ?
C11 C12 Cr1 70.1(2) . 3_756 ?
C7 C12 Cr1 72.3(2) . 3_756 ?
C11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
Cr1 C12 H12 131.9 3_756 . ?
C18 C13 C14 116.2(3) . . ?
C18 C13 Al1 133.7(3) . . ?
C14 C13 Al1 110.1(3) . . ?
C15 C14 C13 122.4(4) . . ?
C15 C14 C19 120.5(3) . . ?
C13 C14 C19 116.9(3) . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 121.9(4) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
N1 C19 C14 110.2(3) . . ?
N1 C19 H19A 109.6 . . ?
C14 C19 H19A 109.6 . . ?
N1 C19 H19B 109.6 . . ?
C14 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 98.0(8) . . ?
C27 C22 H22A 112.2 . . ?
C23 C22 H22A 112.2 . . ?
C27 C22 H22B 112.2 . . ?
C23 C22 H22B 112.2 . . ?
H22A C22 H22B 109.8 . . ?
C24 C23 C22 120.9(9) . . ?
C24 C23 H23A 107.1 . . ?
C22 C23 H23A 107.1 . . ?
C24 C23 H23B 107.1 . . ?
C22 C23 H23B 107.1 . . ?
H23A C23 H23B 106.8 . . ?
C25 C24 C23 127.2(9) . . ?
C25 C24 H24A 105.5 . . ?
C23 C24 H24A 105.5 . . ?
C25 C24 H24B 105.5 . . ?
C23 C24 H24B 105.5 . . ?
H24A C24 H24B 106.1 . . ?
C24 C25 C26 99.8(8) . . ?
C24 C25 H25A 111.8 . . ?
C26 C25 H25A 111.8 . . ?
C24 C25 H25B 111.8 . . ?
C26 C25 H25B 111.8 . . ?
H25A C25 H25B 109.5 . . ?
C25 C26 C27 127.1(10) . . ?
C25 C26 H26A 105.5 . . ?
C27 C26 H26A 105.5 . . ?
C25 C26 H26B 105.5 . . ?
C27 C26 H26B 105.5 . . ?
H26A C26 H26B 106.1 . . ?
C22 C27 C26 109.8(9) . . ?
C22 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
C22 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
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
Cr1 C8 2.119(4) 3_756 ?
Cr1 C10 2.126(4) 3_756 ?
Cr1 C9 2.126(4) 3_756 ?
Cr1 C4 2.134(4) . ?
Cr1 C5 2.135(4) . ?
Cr1 C2 2.135(4) . ?
Cr1 C3 2.137(4) . ?
Cr1 C11 2.139(4) 3_756 ?
Cr1 C6 2.146(4) . ?
Cr1 C12 2.155(4) 3_756 ?
Cr1 C1 2.185(4) . ?
Cr1 C7 2.194(4) 3_756 ?
Al1 C7 1.962(4) . ?
Al1 C1 1.972(4) . ?
Al1 C13 1.978(4) . ?
Al1 N1 2.072(3) . ?
N1 C20 1.482(5) . ?
N1 C21 1.487(5) . ?
N1 C19 1.492(5) . ?
C1 C6 1.422(5) . ?
C1 C2 1.433(5) . ?
C2 C3 1.408(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.428(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.426(5) . ?
C8 C9 1.409(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.394(5) . ?
C13 C14 1.410(5) . ?
C14 C15 1.392(5) . ?
C14 C19 1.516(5) . ?
C15 C16 1.391(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.452(9) . ?
C22 C23 1.480(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.432(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.421(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.454(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.478(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
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
C7 Al1 N1 C20 90.5(3) . . . . ?
C1 Al1 N1 C20 -35.9(3) . . . . ?
C13 Al1 N1 C20 -149.2(3) . . . . ?
C7 Al1 N1 C21 -33.0(3) . . . . ?
C1 Al1 N1 C21 -159.4(3) . . . . ?
C13 Al1 N1 C21 87.3(3) . . . . ?
C7 Al1 N1 C19 -150.2(2) . . . . ?
C1 Al1 N1 C19 83.3(2) . . . . ?
C13 Al1 N1 C19 -30.0(2) . . . . ?
C7 Al1 C1 C6 -10.1(4) . . . . ?
C13 Al1 C1 C6 -165.9(3) . . . . ?
N1 Al1 C1 C6 103.5(3) . . . . ?
C7 Al1 C1 C2 171.0(3) . . . . ?
C13 Al1 C1 C2 15.2(3) . . . . ?
N1 Al1 C1 C2 -75.4(3) . . . . ?
C7 Al1 C1 Cr1 83.8(3) . . . . ?
C13 Al1 C1 Cr1 -72.0(3) . . . . ?
N1 Al1 C1 Cr1 -162.6(2) . . . . ?
C8 Cr1 C1 C6 49.7(3) 3_756 . . . ?
C10 Cr1 C1 C6 -171.0(3) 3_756 . . . ?
C4 Cr1 C1 C6 -65.1(3) . . . . ?
C5 Cr1 C1 C6 -28.2(3) . . . . ?
C2 Cr1 C1 C6 -129.7(3) . . . . ?
C3 Cr1 C1 C6 -101.9(3) . . . . ?
C11 Cr1 C1 C6 157.6(2) 3_756 . . . ?
C12 Cr1 C1 C6 120.0(2) 3_756 . . . ?
C7 Cr1 C1 C6 81.1(3) 3_756 . . . ?
C8 Cr1 C1 C2 179.3(3) 3_756 . . . ?
C10 Cr1 C1 C2 -41.3(4) 3_756 . . . ?
C4 Cr1 C1 C2 64.6(2) . . . . ?
C5 Cr1 C1 C2 101.5(3) . . . . ?
C3 Cr1 C1 C2 27.7(2) . . . . ?
C11 Cr1 C1 C2 -72.8(3) 3_756 . . . ?
C6 Cr1 C1 C2 129.7(3) . . . . ?
C12 Cr1 C1 C2 -110.3(2) 3_756 . . . ?
C7 Cr1 C1 C2 -149.2(2) 3_756 . . . ?
C8 Cr1 C1 Al1 -69.9(4) 3_756 . . . ?
C10 Cr1 C1 Al1 69.4(4) 3_756 . . . ?
C4 Cr1 C1 Al1 175.3(3) . . . . ?
C5 Cr1 C1 Al1 -147.8(3) . . . . ?
C2 Cr1 C1 Al1 110.7(3) . . . . ?
C3 Cr1 C1 Al1 138.5(3) . . . . ?
C11 Cr1 C1 Al1 37.9(3) 3_756 . . . ?
C6 Cr1 C1 Al1 -119.6(4) . . . . ?
C12 Cr1 C1 Al1 0.4(3) 3_756 . . . ?
C7 Cr1 C1 Al1 -38.5(3) 3_756 . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
Al1 C1 C2 C3 179.6(3) . . . . ?
Cr1 C1 C2 C3 -52.3(3) . . . . ?
C6 C1 C2 Cr1 52.9(3) . . . . ?
Al1 C1 C2 Cr1 -128.1(2) . . . . ?
C10 Cr1 C2 C3 -67.7(3) 3_756 . . . ?
C9 Cr1 C2 C3 -37.2(4) 3_756 . . . ?
C4 Cr1 C2 C3 28.6(3) . . . . ?
C5 Cr1 C2 C3 66.2(3) . . . . ?
C11 Cr1 C2 C3 -105.4(3) 3_756 . . . ?
C6 Cr1 C2 C3 104.4(3) . . . . ?
C12 Cr1 C2 C3 -143.9(3) 3_756 . . . ?
C1 Cr1 C2 C3 135.2(4) . . . . ?
C7 Cr1 C2 C3 -176.9(2) 3_756 . . . ?
C10 Cr1 C2 C1 157.1(2) 3_756 . . . ?
C9 Cr1 C2 C1 -172.4(3) 3_756 . . . ?
C4 Cr1 C2 C1 -106.6(3) . . . . ?
C5 Cr1 C2 C1 -69.0(2) . . . . ?
C3 Cr1 C2 C1 -135.2(4) . . . . ?
C11 Cr1 C2 C1 119.4(2) 3_756 . . . ?
C6 Cr1 C2 C1 -30.8(2) . . . . ?
C12 Cr1 C2 C1 80.9(2) 3_756 . . . ?
C7 Cr1 C2 C1 47.9(3) 3_756 . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
Cr1 C2 C3 C4 -52.4(4) . . . . ?
C1 C2 C3 Cr1 53.0(3) . . . . ?
C8 Cr1 C3 C4 -41.4(4) 3_756 . . . ?
C10 Cr1 C3 C4 -104.7(3) 3_756 . . . ?
C9 Cr1 C3 C4 -68.2(3) 3_756 . . . ?
C5 Cr1 C3 C4 29.8(2) . . . . ?
C2 Cr1 C3 C4 133.6(4) . . . . ?
C11 Cr1 C3 C4 -142.1(3) 3_756 . . . ?
C6 Cr1 C3 C4 67.9(3) . . . . ?
C12 Cr1 C3 C4 -170.0(3) 3_756 . . . ?
C1 Cr1 C3 C4 105.7(3) . . . . ?
C8 Cr1 C3 C2 -175.0(3) 3_756 . . . ?
C10 Cr1 C3 C2 121.7(3) 3_756 . . . ?
C9 Cr1 C3 C2 158.2(3) 3_756 . . . ?
C4 Cr1 C3 C2 -133.6(4) . . . . ?
C5 Cr1 C3 C2 -103.8(3) . . . . ?
C11 Cr1 C3 C2 84.3(3) 3_756 . . . ?
C6 Cr1 C3 C2 -65.7(3) . . . . ?
C12 Cr1 C3 C2 56.4(4) 3_756 . . . ?
C1 Cr1 C3 C2 -27.9(2) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
Cr1 C3 C4 C5 -53.9(4) . . . . ?
C2 C3 C4 Cr1 52.4(3) . . . . ?
C8 Cr1 C4 C3 155.3(3) 3_756 . . . ?
C10 Cr1 C4 C3 81.9(3) 3_756 . . . ?
C9 Cr1 C4 C3 119.6(3) 3_756 . . . ?
C5 Cr1 C4 C3 -131.6(4) . . . . ?
C2 Cr1 C4 C3 -28.7(2) . . . . ?
C11 Cr1 C4 C3 55.4(4) 3_756 . . . ?
C6 Cr1 C4 C3 -102.6(3) . . . . ?
C1 Cr1 C4 C3 -65.8(3) . . . . ?
C7 Cr1 C4 C3 -179.5(3) 3_756 . . . ?
C8 Cr1 C4 C5 -73.2(3) 3_756 . . . ?
C10 Cr1 C4 C5 -146.5(3) 3_756 . . . ?
C9 Cr1 C4 C5 -108.8(3) 3_756 . . . ?
C2 Cr1 C4 C5 102.8(3) . . . . ?
C3 Cr1 C4 C5 131.6(4) . . . . ?
C11 Cr1 C4 C5 -173.0(3) 3_756 . . . ?
C6 Cr1 C4 C5 29.0(3) . . . . ?
C1 Cr1 C4 C5 65.8(3) . . . . ?
C7 Cr1 C4 C5 -47.9(4) 3_756 . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
Cr1 C4 C5 C6 -52.7(4) . . . . ?
C3 C4 C5 Cr1 54.0(4) . . . . ?
C8 Cr1 C5 C4 115.9(3) 3_756 . . . ?
C10 Cr1 C5 C4 47.6(4) 3_756 . . . ?
C9 Cr1 C5 C4 77.3(3) 3_756 . . . ?
C2 Cr1 C5 C4 -67.4(3) . . . . ?
C3 Cr1 C5 C4 -29.8(3) . . . . ?
C6 Cr1 C5 C4 -133.5(4) . . . . ?
C12 Cr1 C5 C4 175.3(3) 3_756 . . . ?
C1 Cr1 C5 C4 -105.7(3) . . . . ?
C7 Cr1 C5 C4 152.2(3) 3_756 . . . ?
C8 Cr1 C5 C6 -110.6(3) 3_756 . . . ?
C10 Cr1 C5 C6 -178.9(3) 3_756 . . . ?
C9 Cr1 C5 C6 -149.2(3) 3_756 . . . ?
C4 Cr1 C5 C6 133.5(4) . . . . ?
C2 Cr1 C5 C6 66.1(3) . . . . ?
C3 Cr1 C5 C6 103.7(3) . . . . ?
C12 Cr1 C5 C6 -51.2(4) 3_756 . . . ?
C1 Cr1 C5 C6 27.8(3) . . . . ?
C7 Cr1 C5 C6 -74.3(3) 3_756 . . . ?
C2 C1 C6 C5 -0.9(6) . . . . ?
Al1 C1 C6 C5 -179.8(3) . . . . ?
Cr1 C1 C6 C5 51.7(4) . . . . ?
C2 C1 C6 Cr1 -52.6(3) . . . . ?
Al1 C1 C6 Cr1 128.5(3) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
Cr1 C5 C6 C1 -52.7(4) . . . . ?
C4 C5 C6 Cr1 52.7(4) . . . . ?
C8 Cr1 C6 C1 -147.2(2) 3_756 . . . ?
C9 Cr1 C6 C1 -179.7(2) 3_756 . . . ?
C4 Cr1 C6 C1 106.3(3) . . . . ?
C5 Cr1 C6 C1 134.9(4) . . . . ?
C2 Cr1 C6 C1 31.1(2) . . . . ?
C3 Cr1 C6 C1 68.7(2) . . . . ?
C11 Cr1 C6 C1 -42.2(4) 3_756 . . . ?
C12 Cr1 C6 C1 -72.5(3) 3_756 . . . ?
C7 Cr1 C6 C1 -108.3(2) 3_756 . . . ?
C8 Cr1 C6 C5 77.9(3) 3_756 . . . ?
C9 Cr1 C6 C5 45.4(4) 3_756 . . . ?
C4 Cr1 C6 C5 -28.6(3) . . . . ?
C2 Cr1 C6 C5 -103.8(3) . . . . ?
C3 Cr1 C6 C5 -66.2(3) . . . . ?
C11 Cr1 C6 C5 -177.1(3) 3_756 . . . ?
C12 Cr1 C6 C5 152.6(3) 3_756 . . . ?
C1 Cr1 C6 C5 -134.9(4) . . . . ?
C7 Cr1 C6 C5 116.8(3) 3_756 . . . ?
C1 Al1 C7 C12 13.0(4) . . . . ?
C13 Al1 C7 C12 167.2(3) . . . . ?
N1 Al1 C7 C12 -100.0(3) . . . . ?
C1 Al1 C7 C8 -173.6(3) . . . . ?
C13 Al1 C7 C8 -19.4(4) . . . . ?
N1 Al1 C7 C8 73.4(3) . . . . ?
C1 Al1 C7 Cr1 -84.7(3) . . . 3_756 ?
C13 Al1 C7 Cr1 69.5(3) . . . 3_756 ?
N1 Al1 C7 Cr1 162.4(3) . . . 3_756 ?
C12 C7 C8 C9 0.8(6) . . . . ?
Al1 C7 C8 C9 -173.3(3) . . . . ?
Cr1 C7 C8 C9 53.1(4) 3_756 . . . ?
C12 C7 C8 Cr1 -52.4(3) . . . 3_756 ?
Al1 C7 C8 Cr1 133.6(3) . . . 3_756 ?
C7 C8 C9 C10 -1.7(7) . . . . ?
Cr1 C8 C9 C10 52.6(4) 3_756 . . . ?
C7 C8 C9 Cr1 -54.2(4) . . . 3_756 ?
C8 C9 C10 C11 1.5(7) . . . . ?
Cr1 C9 C10 C11 53.9(4) 3_756 . . . ?
C8 C9 C10 Cr1 -52.4(4) . . . 3_756 ?
C9 C10 C11 C12 -0.5(6) . . . . ?
Cr1 C10 C11 C12 53.1(4) 3_756 . . . ?
C9 C10 C11 Cr1 -53.7(4) . . . 3_756 ?
C10 C11 C12 C7 -0.4(6) . . . . ?
Cr1 C11 C12 C7 52.3(4) 3_756 . . . ?
C10 C11 C12 Cr1 -52.6(4) . . . 3_756 ?
C8 C7 C12 C11 0.3(6) . . . . ?
Al1 C7 C12 C11 173.9(3) . . . . ?
Cr1 C7 C12 C11 -51.3(3) 3_756 . . . ?
C8 C7 C12 Cr1 51.6(3) . . . 3_756 ?
Al1 C7 C12 Cr1 -134.7(3) . . . 3_756 ?
C7 Al1 C13 C18 -62.3(4) . . . . ?
C1 Al1 C13 C18 93.7(4) . . . . ?
N1 Al1 C13 C18 -165.1(4) . . . . ?
C7 Al1 C13 C14 118.2(3) . . . . ?
C1 Al1 C13 C14 -85.8(3) . . . . ?
N1 Al1 C13 C14 15.5(3) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
Al1 C13 C14 C15 180.0(3) . . . . ?
C18 C13 C14 C19 -176.2(3) . . . . ?
Al1 C13 C14 C19 3.3(4) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C19 C14 C15 C16 176.6(4) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
Al1 C13 C18 C17 180.0(3) . . . . ?
C16 C17 C18 C13 0.3(6) . . . . ?
C20 N1 C19 C14 159.7(3) . . . . ?
C21 N1 C19 C14 -81.8(4) . . . . ?
Al1 N1 C19 C14 37.9(3) . . . . ?
C15 C14 C19 N1 153.8(3) . . . . ?
C13 C14 C19 N1 -29.5(4) . . . . ?
C27 C22 C23 C24 -51.9(14) . . . . ?
C22 C23 C24 C25 34(2) . . . . ?
C23 C24 C25 C26 -16.9(19) . . . . ?
C24 C25 C26 C27 32(2) . . . . ?
C23 C22 C27 C26 59.0(12) . . . . ?
C25 C26 C27 C22 -62(2) . . . . ?
