#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:48:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180016 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/10/7031034.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_7031034
loop_
_publ_author_name
'Dauer, David-R'
'Stalke, Dietmar'
_publ_section_title
;
 Heterocyclic substituted methanides as promising alternatives to the
 ubiquitous nacnac ligand.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14432
_journal_page_last               14439
_journal_paper_doi               10.1039/c4dt01008f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C15.67 H12.67 Al0.83 Cl0.83 N1.67 O1.67'
_chemical_formula_sum            'C15.67 H12.67 Al0.83 Cl0.83 N1.67 O1.67'
_chemical_formula_weight         302.97
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 112.76(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   21.226(3)
_cell_length_b                   15.558(2)
_cell_length_c                   14.163(2)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.55
_cell_volume                     4312.9(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'INCOATEC Mo Microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.559
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         4564
_refine_ls_number_restraints     729
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0262P)²+10.6027P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4130
_reflns_number_total             4564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01008f2.cif
_cod_data_source_block           ddauer_5
_cod_depositor_comments
'Adding full bibliography for 7031030--7031038.cif.'
_cod_database_code               7031034
#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   0.934
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.34960(14) 0.5000 0.1333(2) 0.0228(6) Uani 1 2 d DS TU P . .
H1 H 0.3957 0.5000 0.1389 0.027 Uiso 1 2 calc R U P . .
C2 C 0.31580(9) 0.42308(13) 0.12917(14) 0.0203(4) Uani 1 1 d D U . . .
C3 C 0.30352(10) 0.28328(13) 0.13478(15) 0.0223(4) Uani 1 1 d D U . . .
C4 C 0.31421(11) 0.19563(14) 0.14061(16) 0.0276(5) Uani 1 1 d D U . . .
H4 H 0.3572 0.1709 0.1507 0.033 Uiso 1 1 calc R U . . .
C5 C 0.25732(12) 0.14600(14) 0.13069(16) 0.0295(5) Uani 1 1 d D U . . .
H5 H 0.2616 0.0852 0.1343 0.035 Uiso 1 1 calc R U . . .
C6 C 0.19443(12) 0.18276(14) 0.11562(16) 0.0289(5) Uani 1 1 d D U . . .
H6 H 0.1570 0.1464 0.1090 0.035 Uiso 1 1 calc R U . . .
C7 C 0.18487(11) 0.27195(13) 0.10987(15) 0.0246(4) Uani 1 1 d D U . . .
H7 H 0.1419 0.2972 0.0994 0.030 Uiso 1 1 calc R U . . .
C8 C 0.24139(10) 0.32132(12) 0.12024(14) 0.0204(4) Uani 1 1 d D U . . .
O1 O 0.35044(7) 0.34740(9) 0.14121(11) 0.0239(3) Uani 1 1 d D U . . .
N1 N 0.25005(8) 0.41094(10) 0.11648(12) 0.0189(3) Uani 1 1 d D U . . .
Al1 Al 0.18464(4) 0.5000 0.09205(6) 0.01825(18) Uani 1 2 d DS TU P . .
Cl1 Cl 0.11813(17) 0.5000 -0.0656(2) 0.0215(4) Uani 0.821(4) 2 d DS TU P A 1
C9 C 0.1366(10) 0.5000 0.1841(13) 0.0270(9) Uani 0.821(4) 2 d DS TU P A 1
H9A H 0.1691 0.5106 0.2543 0.040 Uiso 0.4105(18) 1 calc R U P A 1
H9B H 0.1146 0.4441 0.1809 0.040 Uiso 0.4105(18) 1 calc R U P A 1
H9C H 0.1018 0.5453 0.1637 0.040 Uiso 0.4105(18) 1 calc R U P A 1
Cl1' Cl 0.1352(11) 0.5000 0.1919(15) 0.0270(9) Uani 0.179(4) 2 d S TU P A 2
C9' C 0.124(4) 0.5000 -0.056(5) 0.0215(4) Uani 0.179(4) 2 d S TU P A 2
H9'A H 0.0898 0.5455 -0.0691 0.032 Uiso 0.0895(18) 1 calc R U P A 2
H9'B H 0.1011 0.4442 -0.0742 0.032 Uiso 0.0895(18) 1 calc R U P A 2
H9'C H 0.1514 0.5103 -0.0967 0.032 Uiso 0.0895(18) 1 calc R U P A 2
C10 C 0.32333(16) 0.5000 0.3787(2) 0.0261(6) Uani 1 2 d DS TU P . .
H10 H 0.3158 0.5000 0.3081 0.031 Uiso 1 2 calc R U P . .
C11 C 0.32871(10) 0.42296(13) 0.42932(15) 0.0223(4) Uani 1 1 d D U . . .
C12 C 0.32868(10) 0.28316(14) 0.44875(17) 0.0280(5) Uani 1 1 d D U . . .
C13 C 0.32520(11) 0.19555(15) 0.4322(2) 0.0391(6) Uani 1 1 d D U . . .
H13 H 0.3164 0.1713 0.3667 0.047 Uiso 1 1 calc R U . . .
C14 C 0.33536(12) 0.14560(15) 0.5174(2) 0.0441(7) Uani 1 1 d D U . . .
H14 H 0.3336 0.0848 0.5106 0.053 Uiso 1 1 calc R U . . .
C15 C 0.34802(13) 0.18155(15) 0.6124(2) 0.0419(6) Uani 1 1 d D U . . .
H15 H 0.3549 0.1447 0.6690 0.050 Uiso 1 1 calc R U . . .
C16 C 0.35099(12) 0.27065(15) 0.6276(2) 0.0335(5) Uani 1 1 d D U . . .
H16 H 0.3592 0.2953 0.6927 0.040 Uiso 1 1 calc R U . . .
C17 C 0.34134(10) 0.32070(13) 0.54254(17) 0.0238(4) Uani 1 1 d D U . . .
O2 O 0.32046(8) 0.34758(10) 0.37683(11) 0.0296(3) Uani 1 1 d D U . . .
N2 N 0.34118(8) 0.41062(10) 0.52904(12) 0.0201(3) Uani 1 1 d D U . . .
Al2 Al 0.36168(4) 0.5000 0.62673(6) 0.02055(19) Uani 1 2 d DS TU P . .
Cl2 Cl 0.47036(6) 0.5000 0.71281(8) 0.0344(4) Uani 0.803(4) 2 d DS TU P B 1
C18 C 0.3116(4) 0.5000 0.7160(8) 0.0310(18) Uani 0.803(4) 2 d DS TU P B 1
H18A H 0.3397 0.5265 0.7816 0.046 Uiso 0.402(2) 1 calc R U P B 1
H18B H 0.3007 0.4407 0.7275 0.046 Uiso 0.402(2) 1 calc R U P B 1
H18C H 0.2692 0.5328 0.6838 0.046 Uiso 0.402(2) 1 calc R U P B 1
Cl2' Cl 0.2908(5) 0.5000 0.6988(8) 0.0310(18) Uani 0.197(4) 2 d DS TU P B 2
C18' C 0.4538(8) 0.5000 0.7295(16) 0.0344(4) Uani 0.197(4) 2 d DS TU P B 2
H18D H 0.4587 0.5463 0.7788 0.052 Uiso 0.098(2) 1 calc R U P B 2
H18E H 0.4862 0.5091 0.6965 0.052 Uiso 0.098(2) 1 calc R U P B 2
H18F H 0.4632 0.4446 0.7653 0.052 Uiso 0.098(2) 1 calc R U P B 2
C19 C 0.5242(4) 0.0005(11) 0.6628(5) 0.0353(15) Uani 0.25 1 d D U P C -1
H19A H 0.5362 0.0005 0.7355 0.042 Uiso 0.25 1 d R U P C -1
C20 C 0.5155(2) 0.0769(3) 0.6100(3) 0.0295(9) Uani 0.5 1 d D U P C -1
C21 C 0.5118(12) 0.2173(6) 0.5888(10) 0.028(2) Uani 0.5 1 d D U P C -1
C22 C 0.5167(7) 0.3048(5) 0.6062(8) 0.031(2) Uani 0.5 1 d D U P C -1
H22 H 0.5289 0.3292 0.6725 0.037 Uiso 0.5 1 calc R U P C -1
C23 C 0.5022(7) 0.3539(3) 0.5192(6) 0.030(2) Uani 0.5 1 d D U P C -1
H23 H 0.5049 0.4147 0.5255 0.036 Uiso 0.5 1 calc R U P C -1
C24 C 0.4839(7) 0.3175(5) 0.4231(8) 0.031(2) Uani 0.5 1 d D U P C -1
H24 H 0.4744 0.3542 0.3657 0.037 Uiso 0.5 1 calc R U P C -1
C25 C 0.4789(12) 0.2284(6) 0.4073(10) 0.032(3) Uani 0.5 1 d D U P C -1
H25 H 0.4632 0.2038 0.3408 0.038 Uiso 0.5 1 calc R U P C -1
C26 C 0.498(2) 0.1791(2) 0.4942(12) 0.0279(11) Uani 0.5 1 d D U P C -1
O3 O 0.52602(16) 0.1528(2) 0.6619(2) 0.0357(7) Uani 0.5 1 d D U P C -1
N3 N 0.4984(11) 0.0888(2) 0.5089(8) 0.0245(14) Uani 0.5 1 d D U P C -1
Al3 Al 0.47456(9) 0.0003(7) 0.40986(17) 0.0224(5) Uani 0.25 1 d D U P C -1
Cl3 Cl 0.36665(9) 0.0007(12) 0.3281(2) 0.0233(7) Uani 0.2034(18) 1 d D U P C -1
C27 C 0.5242(12) -0.001(4) 0.3205(19) 0.024(3) Uani 0.2034(18) 1 d D U P C -1
H27A H 0.5257 0.0575 0.2953 0.036 Uiso 0.2034(18) 1 calc R U P C -1
H27B H 0.5011 -0.0392 0.2624 0.036 Uiso 0.2034(18) 1 calc R U P C -1
H27C H 0.5708 -0.0214 0.3585 0.036 Uiso 0.2034(18) 1 calc R U P C -1
Cl3' Cl 0.5348(13) 0.008(3) 0.322(2) 0.024(3) Uani 0.0466(18) 1 d D U P C -1
C27' C 0.3779(10) -0.011(5) 0.326(4) 0.0233(7) Uani 0.0466(18) 1 d D U P C -1
H27D H 0.3520 -0.0104 0.3707 0.035 Uiso 0.0466(18) 1 calc R U P C -1
H27E H 0.3696 -0.0651 0.2884 0.035 Uiso 0.0466(18) 1 calc R U P C -1
H27F H 0.3631 0.0373 0.2782 0.035 Uiso 0.0466(18) 1 calc R U P C -1
C1T C 0.502(3) 0.3293(3) 0.002(3) 0.032(3) Uani 0.259(4) 1 d DG U P D -2
C2T C 0.503(3) 0.2801(10) -0.080(3) 0.029(5) Uani 0.259(4) 1 d DG U P D -2
H2T H 0.5052 0.3073 -0.1383 0.035 Uiso 0.259(4) 1 calc R U P D -2
C3T C 0.501(2) 0.1909(9) -0.075(2) 0.024(4) Uani 0.259(4) 1 d DG U P D -2
H3T H 0.5017 0.1573 -0.1305 0.029 Uiso 0.259(4) 1 calc R U P D -2
C4T C 0.498(3) 0.1510(3) 0.011(2) 0.027(4) Uani 0.259(4) 1 d DG U P D -2
H4T H 0.4962 0.0901 0.0140 0.032 Uiso 0.259(4) 1 calc R U P D -2
C5T C 0.497(2) 0.2003(10) 0.092(2) 0.035(5) Uani 0.259(4) 1 d DG U P D -2
H5T H 0.4944 0.1730 0.1507 0.042 Uiso 0.259(4) 1 calc R U P D -2
C6T C 0.499(3) 0.2895(10) 0.087(3) 0.036(5) Uani 0.259(4) 1 d DG U P D -2
H6T H 0.4980 0.3231 0.1429 0.044 Uiso 0.259(4) 1 calc R U P D -2
C7T C 0.502(4) 0.4272(5) -0.004(4) 0.047(4) Uani 0.259(4) 1 d D U P D -2
H7T1 H 0.5090 0.4451 -0.0656 0.070 Uiso 0.259(4) 1 calc R U P D -2
H7T2 H 0.5380 0.4505 0.0567 0.070 Uiso 0.259(4) 1 calc R U P D -2
H7T3 H 0.4573 0.4490 -0.0083 0.070 Uiso 0.259(4) 1 calc R U P D -2
C1A C 0.4978(5) 0.2353(7) 0.0528(6) 0.032(2) Uani 0.241(4) 1 d DG U P D -3
C2A C 0.4995(6) 0.3202(5) 0.0233(7) 0.034(5) Uani 0.241(4) 1 d DG U P D -3
H2A H 0.4992 0.3657 0.0679 0.041 Uiso 0.241(4) 1 calc R U P D -3
C3A C 0.5016(6) 0.3386(4) -0.0715(8) 0.039(3) Uani 0.241(4) 1 d DG U P D -3
H3A H 0.5028 0.3966 -0.0916 0.047 Uiso 0.241(4) 1 calc R U P D -3
C4A C 0.5021(5) 0.2721(6) -0.1367(5) 0.036(3) Uani 0.241(4) 1 d DG U P D -3
H4A H 0.5036 0.2846 -0.2015 0.043 Uiso 0.241(4) 1 calc R U P D -3
C5A C 0.5004(8) 0.1872(5) -0.1072(8) 0.031(4) Uani 0.241(4) 1 d DG U P D -3
H5A H 0.5008 0.1417 -0.1518 0.037 Uiso 0.241(4) 1 calc R U P D -3
C6A C 0.4983(8) 0.1688(5) -0.0124(8) 0.034(3) Uani 0.241(4) 1 d DG U P D -3
H6A H 0.4972 0.1108 0.0077 0.041 Uiso 0.241(4) 1 calc R U P D -3
C7A C 0.4960(6) 0.2171(9) 0.1556(9) 0.045(3) Uani 0.241(4) 1 d D U P D -3
H7A1 H 0.4967 0.1548 0.1663 0.068 Uiso 0.241(4) 1 calc R U P D -3
H7A2 H 0.4542 0.2413 0.1585 0.068 Uiso 0.241(4) 1 calc R U P D -3
H7A3 H 0.5359 0.2432 0.2091 0.068 Uiso 0.241(4) 1 calc R U P D -3
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
C2 C1 C2 119.6(3) . 6_565
C2 C1 H1 120.2 . .
C2 C1 H1 120.2 6_565 .
N1 C2 O1 112.06(17) . .
N1 C2 C1 128.21(19) . .
O1 C2 C1 119.71(18) . .
C4 C3 C8 123.8(2) . .
C4 C3 O1 127.55(19) . .
C8 C3 O1 108.68(17) . .
C3 C4 C5 115.2(2) . .
C3 C4 H4 122.4 . .
C5 C4 H4 122.4 . .
C6 C5 C4 122.0(2) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C7 121.7(2) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C8 C7 C6 116.34(19) . .
C8 C7 H7 121.8 . .
C6 C7 H7 121.8 . .
C7 C8 C3 120.98(18) . .
C7 C8 N1 131.70(18) . .
C3 C8 N1 107.30(17) . .
C2 O1 C3 105.91(15) . .
C2 N1 C8 106.05(16) . .
C2 N1 Al1 124.64(13) . .
C8 N1 Al1 129.24(13) . .
N1 Al1 N1 93.90(10) 6_565 .
N1 Al1 C9 114.5(4) 6_565 .
N1 Al1 C9 114.5(4) . .
N1 Al1 C9' 108.8(16) 6_565 .
N1 Al1 C9' 108.8(16) . .
N1 Al1 Cl1' 113.9(4) 6_565 .
N1 Al1 Cl1' 113.9(4) . .
C9' Al1 Cl1' 115(3) . .
N1 Al1 Cl1 109.44(9) 6_565 .
N1 Al1 Cl1 109.44(9) . .
C9 Al1 Cl1 113.3(6) . .
Al1 C9 H9A 109.5 . .
Al1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Al1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Al1 C9' H9'A 109.5 . .
Al1 C9' H9'B 109.5 . .
H9'A C9' H9'B 109.5 . .
Al1 C9' H9'C 109.5 . .
H9'A C9' H9'C 109.5 . .
H9'B C9' H9'C 109.5 . .
C11 C10 C11 120.8(3) 6_565 .
C11 C10 H10 119.6 6_565 .
C11 C10 H10 119.6 . .
N2 C11 O2 112.40(17) . .
N2 C11 C10 127.78(19) . .
O2 C11 C10 119.81(18) . .
C17 C12 C13 124.0(2) . .
C17 C12 O2 108.82(18) . .
C13 C12 O2 127.1(2) . .
C12 C13 C14 115.3(2) . .
C12 C13 H13 122.4 . .
C14 C13 H13 122.4 . .
C13 C14 C15 121.9(2) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C14 C15 C16 122.0(2) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C17 C16 C15 116.2(2) . .
C17 C16 H16 121.9 . .
C15 C16 H16 121.9 . .
C12 C17 C16 120.6(2) . .
C12 C17 N2 107.45(18) . .
C16 C17 N2 131.9(2) . .
C11 O2 C12 105.51(16) . .
C11 N2 C17 105.82(17) . .
C11 N2 Al2 124.01(14) . .
C17 N2 Al2 129.95(14) . .
N2 Al2 N2 94.75(11) . 6_565
N2 Al2 C18' 115.5(4) . .
N2 Al2 C18' 115.5(4) 6_565 .
N2 Al2 C18 116.61(18) . .
N2 Al2 C18 116.61(18) 6_565 .
N2 Al2 Cl2' 110.32(19) . .
N2 Al2 Cl2' 110.32(19) 6_565 .
C18' Al2 Cl2' 109.7(7) . .
N2 Al2 Cl2 107.91(6) . .
N2 Al2 Cl2 107.91(6) 6_565 .
C18 Al2 Cl2 111.6(3) . .
Al2 C18 H18A 109.5 . .
Al2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Al2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Al2 C18' H18D 109.5 . .
Al2 C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
Al2 C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C20 C19 H19A 120.3 . .
N3 C20 O3 112.0(4) . .
N3 C20 C19 128.3(6) . .
O3 C20 C19 119.7(6) . .
C22 C21 O3 126.8(10) . .
C22 C21 C26 124.6(9) . .
O3 C21 C26 108.3(8) . .
C23 C22 C21 114.3(9) . .
C23 C22 H22 122.9 . .
C21 C22 H22 122.9 . .
C22 C23 C24 122.2(4) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C23 C24 C25 122.5(9) . .
C23 C24 H24 118.8 . .
C25 C24 H24 118.8 . .
C26 C25 C24 115.6(9) . .
C26 C25 H25 122.2 . .
C24 C25 H25 122.2 . .
C25 C26 C21 120.2(5) . .
C25 C26 N3 131.9(11) . .
C21 C26 N3 107.1(10) . .
C20 O3 C21 106.3(5) . .
C20 N3 C26 106.0(7) . .
C20 N3 Al3 124.9(4) . .
C26 N3 Al3 128.9(9) . .
N3 Al3 C27 115.7(15) . .
N3 Al3 C27' 115.7(17) . .
C27 Al3 C27' 108(2) . .
N3 Al3 Cl3' 110.2(11) . .
C27 Al3 Cl3' 5.6(18) . .
C27' Al3 Cl3' 112.7(16) . .
N3 Al3 Cl3 108.9(8) . .
C27 Al3 Cl3 112.8(8) . .
C27' Al3 Cl3 6.8(18) . .
Cl3' Al3 Cl3 116.7(8) . .
Al3 C27 H27A 109.5 . .
Al3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Al3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Al3 C27' H27D 109.5 . .
Al3 C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
Al3 C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
C2T C1T C6T 120.0 . .
C2T C1T C7T 120.4(15) . .
C6T C1T C7T 119.6(15) . .
C1T C2T C3T 120.0 . .
C1T C2T H2T 120.0 . .
C3T C2T H2T 120.0 . .
C4T C3T C2T 120.0 . .
C4T C3T H3T 120.0 . .
C2T C3T H3T 120.0 . .
C3T C4T C5T 120.0 . .
C3T C4T H4T 120.0 . .
C5T C4T H4T 120.0 . .
C6T C5T C4T 120.0 . .
C6T C5T H5T 120.0 . .
C4T C5T H5T 120.0 . .
C5T C6T C1T 120.0 . .
C5T C6T H6T 120.0 . .
C1T C6T H6T 120.0 . .
C1T C7T H7T1 109.5 . .
C1T C7T H7T2 109.5 . .
H7T1 C7T H7T2 109.5 . .
C1T C7T H7T3 109.5 . .
H7T1 C7T H7T3 109.5 . .
H7T2 C7T H7T3 109.5 . .
C2A C1A C6A 120.0 . .
C2A C1A C7A 119.0(9) . .
C6A C1A C7A 121.0(9) . .
C3A C2A C1A 120.0 . .
C3A C2A H2A 120.0 . .
C1A C2A H2A 120.0 . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A H5A 120.0 . .
C6A C5A H5A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A H6A 120.0 . .
C1A C6A H6A 120.0 . .
C1A C7A H7A1 109.5 . .
C1A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C1A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.385(2) .
C1 C2 1.385(2) 6_565
C1 H1 0.9500 .
C2 N1 1.350(2) .
C2 O1 1.363(2) .
C3 C4 1.380(3) .
C3 C8 1.386(3) .
C3 O1 1.388(2) .
C4 C5 1.394(3) .
C4 H4 0.9500 .
C5 C6 1.391(3) .
C5 H5 0.9500 .
C6 C7 1.400(3) .
C6 H6 0.9500 .
C7 C8 1.384(3) .
C7 H7 0.9500 .
C8 N1 1.410(2) .
N1 Al1 1.8961(17) .
Al1 N1 1.8961(17) 6_565
Al1 C9 1.942(12) .
Al1 C9' 1.99(6) .
Al1 Cl1' 2.061(14) .
Al1 Cl1 2.130(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9' H9'A 0.9800 .
C9' H9'B 0.9800 .
C9' H9'C 0.9800 .
C10 C11 1.378(2) 6_565
C10 C11 1.378(2) .
C10 H10 0.9500 .
C11 N2 1.346(3) .
C11 O2 1.363(2) .
C12 C17 1.379(3) .
C12 C13 1.380(3) .
C12 O2 1.391(3) .
C13 C14 1.380(4) .
C13 H13 0.9500 .
C14 C15 1.384(4) .
C14 H14 0.9500 .
C15 C16 1.401(3) .
C15 H15 0.9500 .
C16 C17 1.381(3) .
C16 H16 0.9500 .
C17 N2 1.412(3) .
N2 Al2 1.8899(17) .
Al2 N2 1.8899(17) 6_565
Al2 C18' 1.934(14) .
Al2 C18 1.940(9) .
Al2 Cl2' 2.120(9) .
Al2 Cl2 2.1522(15) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18' H18D 0.9800 .
C18' H18E 0.9800 .
C18' H18F 0.9800 .
C19 C20 1.378(15) .
C19 H19A 0.9603 .
C20 N3 1.348(10) .
C20 O3 1.363(5) .
C21 C22 1.381(10) .
C21 O3 1.388(11) .
C21 C26 1.390(12) .
C22 C23 1.379(8) .
C22 H22 0.9500 .
C23 C24 1.384(9) .
C23 H23 0.9500 .
C24 C25 1.401(10) .
C24 H24 0.9500 .
C25 C26 1.372(11) .
C25 H25 0.9500 .
C26 N3 1.419(5) .
N3 Al3 1.890(10) .
Al3 C27 1.935(12) .
Al3 C27' 1.939(17) .
Al3 Cl3' 2.105(13) .
Al3 Cl3 2.129(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27' H27D 0.9800 .
C27' H27E 0.9800 .
C27' H27F 0.9800 .
C1T C2T 1.3900 .
C1T C6T 1.3900 .
C1T C7T 1.525(9) .
C2T C3T 1.3900 .
C2T H2T 0.9500 .
C3T C4T 1.3900 .
C3T H3T 0.9500 .
C4T C5T 1.3900 .
C4T H4T 0.9500 .
C5T C6T 1.3900 .
C5T H5T 0.9500 .
C6T H6T 0.9500 .
C7T H7T1 0.9800 .
C7T H7T2 0.9800 .
C7T H7T3 0.9800 .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C1A C7A 1.498(11) .
C2A C3A 1.3900 .
C2A H2A 0.9500 .
C3A C4A 1.3900 .
C3A H3A 0.9500 .
C4A C5A 1.3900 .
C4A H4A 0.9500 .
C5A C6A 1.3900 .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C1 C2 N1 3.4(4) 6_565 .
C2 C1 C2 O1 -174.91(16) 6_565 .
C8 C3 C4 C5 0.0(3) . .
O1 C3 C4 C5 -179.44(18) . .
C3 C4 C5 C6 0.2(3) . .
C4 C5 C6 C7 -0.2(3) . .
C5 C6 C7 C8 -0.1(3) . .
C6 C7 C8 C3 0.4(3) . .
C6 C7 C8 N1 178.5(2) . .
C4 C3 C8 C7 -0.4(3) . .
O1 C3 C8 C7 179.18(17) . .
C4 C3 C8 N1 -178.90(19) . .
O1 C3 C8 N1 0.7(2) . .
N1 C2 O1 C3 0.6(2) . .
C1 C2 O1 C3 179.1(2) . .
C4 C3 O1 C2 178.8(2) . .
C8 C3 O1 C2 -0.8(2) . .
O1 C2 N1 C8 -0.2(2) . .
C1 C2 N1 C8 -178.6(2) . .
O1 C2 N1 Al1 -177.39(12) . .
C1 C2 N1 Al1 4.2(3) . .
C7 C8 N1 C2 -178.6(2) . .
C3 C8 N1 C2 -0.3(2) . .
C7 C8 N1 Al1 -1.6(3) . .
C3 C8 N1 Al1 176.73(13) . .
C2 N1 Al1 N1 -8.62(19) . 6_565
C8 N1 Al1 N1 174.86(12) . 6_565
C2 N1 Al1 C9 -127.9(6) . .
C8 N1 Al1 C9 55.6(6) . .
C2 N1 Al1 C9' 103(2) . .
C8 N1 Al1 C9' -74(2) . .
C2 N1 Al1 Cl1' -127.0(6) . .
C8 N1 Al1 Cl1' 56.5(6) . .
C2 N1 Al1 Cl1 103.58(17) . .
C8 N1 Al1 Cl1 -72.94(19) . .
C11 C10 C11 N2 -2.1(5) 6_565 .
C11 C10 C11 O2 177.34(17) 6_565 .
C17 C12 C13 C14 0.0(3) . .
O2 C12 C13 C14 180.0(2) . .
C12 C13 C14 C15 0.1(3) . .
C13 C14 C15 C16 0.3(4) . .
C14 C15 C16 C17 -0.7(4) . .
C13 C12 C17 C16 -0.5(3) . .
O2 C12 C17 C16 179.52(18) . .
C13 C12 C17 N2 179.8(2) . .
O2 C12 C17 N2 -0.1(2) . .
C15 C16 C17 C12 0.8(3) . .
C15 C16 C17 N2 -179.6(2) . .
N2 C11 O2 C12 -0.3(2) . .
C10 C11 O2 C12 -179.8(2) . .
C17 C12 O2 C11 0.3(2) . .
C13 C12 O2 C11 -179.7(2) . .
O2 C11 N2 C17 0.2(2) . .
C10 C11 N2 C17 179.7(2) . .
O2 C11 N2 Al2 175.29(13) . .
C10 C11 N2 Al2 -5.3(3) . .
C12 C17 N2 C11 -0.1(2) . .
C16 C17 N2 C11 -179.7(2) . .
C12 C17 N2 Al2 -174.71(14) . .
C16 C17 N2 Al2 5.7(3) . .
C11 N2 Al2 N2 9.2(2) . 6_565
C17 N2 Al2 N2 -177.01(13) . 6_565
C11 N2 Al2 C18' -112.0(7) . .
C17 N2 Al2 C18' 61.8(7) . .
C11 N2 Al2 C18 132.2(3) . .
C17 N2 Al2 C18 -54.0(3) . .
C11 N2 Al2 Cl2' 122.9(3) . .
C17 N2 Al2 Cl2' -63.3(3) . .
C11 N2 Al2 Cl2 -101.33(16) . .
C17 N2 Al2 Cl2 72.44(18) . .
O3 C21 C22 C23 177.3(16) . .
C26 C21 C22 C23 4(3) . .
C21 C22 C23 C24 1(2) . .
C22 C23 C24 C25 0(2) . .
C23 C24 C25 C26 -5(3) . .
C24 C25 C26 C21 9(5) . .
C24 C25 C26 N3 178(3) . .
C22 C21 C26 C25 -9(5) . .
O3 C21 C26 C25 176(2) . .
C22 C21 C26 N3 179(2) . .
O3 C21 C26 N3 5(3) . .
N3 C20 O3 C21 2.7(15) . .
C19 C20 O3 C21 -178.6(11) . .
C22 C21 O3 C20 -178.8(17) . .
C26 C21 O3 C20 -5(2) . .
O3 C20 N3 C26 0(2) . .
C19 C20 N3 C26 -178.3(19) . .
O3 C20 N3 Al3 -176.1(11) . .
C19 C20 N3 Al3 5(2) . .
C25 C26 N3 C20 -173(3) . .
C21 C26 N3 C20 -3(3) . .
C25 C26 N3 Al3 3(6) . .
C21 C26 N3 Al3 173.0(18) . .
C20 N3 Al3 C27 -128(2) . .
C26 N3 Al3 C27 56(3) . .
C20 N3 Al3 C27' 104(3) . .
C26 N3 Al3 C27' -72(4) . .
C20 N3 Al3 Cl3' -127.1(18) . .
C26 N3 Al3 Cl3' 57(3) . .
C20 N3 Al3 Cl3 103.7(16) . .
C26 N3 Al3 Cl3 -72(3) . .
C6T C1T C2T C3T 0.0 . .
C7T C1T C2T C3T -178(5) . .
C1T C2T C3T C4T 0.0 . .
C2T C3T C4T C5T 0.0 . .
C3T C4T C5T C6T 0.0 . .
C4T C5T C6T C1T 0.0 . .
C2T C1T C6T C5T 0.0 . .
C7T C1T C6T C5T 178(5) . .
C6A C1A C2A C3A 0.0 . .
C7A C1A C2A C3A 179.6(9) . .
C1A C2A C3A C4A 0.0 . .
C2A C3A C4A C5A 0.0 . .
C3A C4A C5A C6A 0.0 . .
C4A C5A C6A C1A 0.0 . .
C2A C1A C6A C5A 0.0 . .
C7A C1A C6A C5A -179.6(9) . .
