#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:14:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179473 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/70/4337018.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_4337018
loop_
_publ_author_name
'Mariusz Molon'
'Katharina Dilchert'
'Christian Gemel'
'Rüdiger W. Seidel'
'Julian Schaumann'
'Roland A. Fischer'
_publ_contact_author
;
        R. A. Fischer 
        Lehrstuhl fuer Anorganische Chemie II
        Ruhr-Universitaet Bochum
        Universitaetsstrasse 150
        44780 Bochum (Germany)
;
_publ_contact_author_email       roland.fischer@ruhr-uni-bochum.de
_publ_contact_author_fax         '049 234 321-4174'
_publ_contact_author_phone       '049 234 32-24174'
_publ_section_title
;
 Clusters [Ma(GaCp*)b(CNR)c] (M = Ni, Pd, Pt): Synthesis, Structure, and
 Ga/Zn Exchange Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14275
_journal_page_last               14283
_journal_paper_doi               10.1021/ic4022189
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C60 H96 Al4 N4'
_chemical_formula_weight         981.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.627(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.7302(17)
_cell_length_b                   9.3387(2)
_cell_length_c                   25.0641(7)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      70.00
_cell_measurement_theta_min      3.38
_cell_volume                     6113.1(4)
_computing_cell_refinement       'CrysAlis RED 171.36.28, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 171.36.28, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 171.36.28, Oxford Diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12010
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abspack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       needle
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0452
_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)+(0.0594P)²+2.8035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                4369
_reflns_number_total             5790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4022189_si_002_9.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4337018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 -0.11348(2) -0.41361(6) -0.38159(2) 0.02381(14) Uani 1 1 d . . .
Al2 Al -0.07424(2) -0.24991(6) -0.16911(2) 0.02552(14) Uani 1 1 d . . .
N1' N -0.0900(6) -0.3111(19) -0.2483(8) 0.028(3) Uani 0.507(19) 1 d PU A 1
N2 N -0.0449(6) -0.349(2) -0.3660(8) 0.026(3) Uani 0.507(19) 1 d PU . 1
C1' C -0.0978(9) -0.344(3) -0.2959(10) 0.025(3) Uani 0.507(19) 1 d PU A 1
C2 C 0.0041(7) -0.310(3) -0.1451(11) 0.023(3) Uani 0.507(19) 1 d PU . 1
N1 N -0.1033(7) -0.353(2) -0.3024(9) 0.027(3) Uani 0.493(19) 1 d PU A 2
N2' N -0.0042(6) -0.311(3) -0.1448(9) 0.023(3) Uani 0.493(19) 1 d PU . 2
C1 C -0.0952(8) -0.318(3) -0.2561(9) 0.026(3) Uani 0.493(19) 1 d PU A 2
C2' C -0.0362(7) -0.354(2) -0.3668(9) 0.020(2) Uani 0.493(19) 1 d PU . 2
C3 C -0.10504(7) -0.62430(19) -0.37083(8) 0.0249(4) Uani 1 1 d . A .
C4 C -0.15098(9) -0.7003(3) -0.36859(13) 0.0508(6) Uani 1 1 d . . .
H4A H -0.1800 -0.6896 -0.4056 0.076 Uiso 1 1 calc R A .
H4B H -0.1586 -0.6592 -0.3381 0.076 Uiso 1 1 calc R . .
H4C H -0.1433 -0.8002 -0.3607 0.076 Uiso 1 1 calc R . .
C5 C -0.09083(12) -0.6897(3) -0.41760(11) 0.0490(6) Uani 1 1 d . . .
H5A H -0.1191 -0.6798 -0.4553 0.073 Uiso 1 1 calc R A .
H5B H -0.0830 -0.7893 -0.4092 0.073 Uiso 1 1 calc R . .
H5C H -0.0614 -0.6411 -0.4178 0.073 Uiso 1 1 calc R . .
C6 C -0.05935(9) -0.6514(2) -0.31170(10) 0.0402(5) Uani 1 1 d . . .
H6A H -0.0522 -0.7522 -0.3069 0.060 Uiso 1 1 calc R A .
H6B H -0.0674 -0.6174 -0.2804 0.060 Uiso 1 1 calc R . .
H6C H -0.0298 -0.6015 -0.3108 0.060 Uiso 1 1 calc R . .
C7 C -0.1473(3) -0.2410(5) -0.43408(19) 0.0362(13) Uani 0.698(5) 1 d P A 1
C8 C -0.1860(2) -0.2764(6) -0.41438(19) 0.0563(15) Uani 0.698(5) 1 d P A 1
C9 C -0.21151(18) -0.3957(6) -0.4454(2) 0.0512(15) Uani 0.698(5) 1 d P A 1
C10 C -0.19169(13) -0.4348(4) -0.48573(16) 0.0330(11) Uani 0.698(5) 1 d P A 1
C11 C -0.15099(18) -0.3396(7) -0.47924(15) 0.0264(8) Uani 0.698(5) 1 d P A 1
C12 C -0.1184(3) -0.0972(6) -0.4214(3) 0.076(2) Uani 0.698(5) 1 d P A 1
H12A H -0.0927 -0.1000 -0.4366 0.114 Uiso 0.698(5) 1 calc PR A 1
H12B H -0.1023 -0.0811 -0.3799 0.114 Uiso 0.698(5) 1 calc PR A 1
H12C H -0.1420 -0.0210 -0.4400 0.114 Uiso 0.698(5) 1 calc PR A 1
C13 C -0.2003(3) -0.1881(9) -0.3722(2) 0.115(4) Uani 0.698(5) 1 d P A 1
H13A H -0.2299 -0.1309 -0.3942 0.172 Uiso 0.698(5) 1 calc PR A 1
H13B H -0.1722 -0.1267 -0.3494 0.172 Uiso 0.698(5) 1 calc PR A 1
H13C H -0.2077 -0.2511 -0.3465 0.172 Uiso 0.698(5) 1 calc PR A 1
C14 C -0.25561(16) -0.4669(9) -0.4377(3) 0.101(3) Uani 0.698(5) 1 d P A 1
H14A H -0.2867 -0.4156 -0.4598 0.152 Uiso 0.698(5) 1 calc PR A 1
H14B H -0.2491 -0.4665 -0.3969 0.152 Uiso 0.698(5) 1 calc PR A 1
H14C H -0.2590 -0.5639 -0.4515 0.152 Uiso 0.698(5) 1 calc PR A 1
C15 C -0.20967(18) -0.5571(4) -0.52892(18) 0.0666(15) Uani 0.698(5) 1 d P A 1
H15A H -0.2431 -0.5357 -0.5588 0.100 Uiso 0.698(5) 1 calc PR A 1
H15B H -0.2112 -0.6431 -0.5088 0.100 Uiso 0.698(5) 1 calc PR A 1
H15C H -0.1861 -0.5703 -0.5467 0.100 Uiso 0.698(5) 1 calc PR A 1
C16 C -0.12147(12) -0.3338(4) -0.51562(12) 0.0471(10) Uani 0.698(5) 1 d P A 1
H16A H -0.1402 -0.2795 -0.5506 0.056 Uiso 0.698(5) 1 calc PR A 1
H16B H -0.1161 -0.4293 -0.5261 0.056 Uiso 0.698(5) 1 calc PR A 1
H16C H -0.0890 -0.2890 -0.4937 0.061(16) Uiso 0.698(5) 1 calc PR A 1
C7' C -0.14518(19) -0.2991(4) -0.4775(2) 0.040(5) Uani 0.302(5) 1 d PR A 2
C8' C -0.15797(19) -0.2340(5) -0.43442(19) 0.036(5) Uani 0.302(5) 1 d PR A 2
C9' C -0.19859(18) -0.3186(4) -0.43103(19) 0.034(3) Uani 0.302(5) 1 d PRU A 2
C10' C -0.20847(16) -0.4347(5) -0.47015(16) 0.029(2) Uani 0.302(5) 1 d PR A 2
C11' C -0.17531(16) -0.4229(4) -0.49901(17) 0.031(2) Uani 0.302(5) 1 d PR A 2
C12' C -0.10402(18) -0.2458(5) -0.49591(18) 0.066(3) Uani 0.302(5) 1 d PR A 2
H12D H -0.0867 -0.3262 -0.5032 0.099 Uiso 0.302(5) 1 calc PR A 2
H12E H -0.0798 -0.1881 -0.4651 0.099 Uiso 0.302(5) 1 calc PR A 2
H12F H -0.1196 -0.1895 -0.5310 0.099 Uiso 0.302(5) 1 calc PR A 2
C13' C -0.1357(5) -0.1029(14) -0.4051(6) 0.053(3) Uani 0.302(5) 1 d P A 2
H13D H -0.1520 -0.0234 -0.4302 0.079 Uiso 0.302(5) 1 calc PR A 2
H13E H -0.0997 -0.1023 -0.3961 0.079 Uiso 0.302(5) 1 calc PR A 2
H13F H -0.1403 -0.0954 -0.3695 0.079 Uiso 0.302(5) 1 calc PR A 2
C14' C -0.2226(4) -0.2893(14) -0.3905(4) 0.060(3) Uani 0.302(5) 1 d P A 2
H14D H -0.2561 -0.2495 -0.4120 0.090 Uiso 0.302(5) 1 calc PR A 2
H14E H -0.2019 -0.2223 -0.3611 0.090 Uiso 0.302(5) 1 calc PR A 2
H14F H -0.2254 -0.3768 -0.3720 0.090 Uiso 0.302(5) 1 calc PR A 2
C15' C -0.2521(3) -0.5400(11) -0.4841(5) 0.066(4) Uani 0.302(5) 1 d P A 2
H15D H -0.2764 -0.5275 -0.5240 0.100 Uiso 0.302(5) 1 calc PR A 2
H15E H -0.2687 -0.5234 -0.4583 0.100 Uiso 0.302(5) 1 calc PR A 2
H15F H -0.2390 -0.6360 -0.4787 0.100 Uiso 0.302(5) 1 calc PR A 2
C16' C -0.1779(4) -0.5200(11) -0.5500(4) 0.057(3) Uani 0.302(5) 1 d P A 2
H16D H -0.1963 -0.4718 -0.5866 0.085 Uiso 0.302(5) 1 calc PR A 2
H16E H -0.1951 -0.6076 -0.5493 0.085 Uiso 0.302(5) 1 calc PR A 2
H16F H -0.1438 -0.5412 -0.5456 0.085 Uiso 0.302(5) 1 calc PR A 2
C17 C -0.06929(9) -0.0385(2) -0.17379(9) 0.0386(5) Uani 1 1 d . A .
C18 C -0.03600(11) 0.0245(3) -0.11307(11) 0.0541(7) Uani 1 1 d . . .
H18A H -0.0310 0.1250 -0.1168 0.081 Uiso 1 1 calc R A .
H18B H -0.0034 -0.0231 -0.0970 0.081 Uiso 1 1 calc R . .
H18C H -0.0528 0.0109 -0.0874 0.081 Uiso 1 1 calc R . .
C19 C -0.12131(12) 0.0373(3) -0.19940(12) 0.0593(8) Uani 1 1 d . . .
H19A H -0.1164 0.1376 -0.2038 0.089 Uiso 1 1 calc R A .
H19B H -0.1379 0.0250 -0.1734 0.089 Uiso 1 1 calc R . .
H19C H -0.1423 -0.0031 -0.2370 0.089 Uiso 1 1 calc R . .
C20 C -0.04223(11) -0.0077(3) -0.21400(11) 0.0514(6) Uani 1 1 d . . .
H20A H -0.0630 -0.0418 -0.2529 0.077 Uiso 1 1 calc R A .
H20B H -0.0097 -0.0556 -0.1991 0.077 Uiso 1 1 calc R . .
H20C H -0.0371 0.0936 -0.2152 0.077 Uiso 1 1 calc R . .
C21 C -0.14587(9) -0.3859(3) -0.17015(9) 0.0415(5) Uani 1 1 d . A .
C22 C -0.16214(10) -0.2666(3) -0.14912(11) 0.0554(7) Uani 1 1 d . . .
C23 C -0.12277(10) -0.2254(3) -0.09472(10) 0.0479(6) Uani 1 1 d . A .
C24 C -0.08129(8) -0.3179(2) -0.08184(8) 0.0323(4) Uani 1 1 d . A .
C25 C -0.09475(8) -0.4193(2) -0.12947(9) 0.0317(4) Uani 1 1 d . A .
C26 C -0.17775(11) -0.4758(4) -0.22246(11) 0.0596(7) Uani 1 1 d . . .
H26A H -0.2007 -0.4152 -0.2530 0.089 Uiso 1 1 calc R A .
H26B H -0.1971 -0.5440 -0.2113 0.089 Uiso 1 1 calc R . .
H26C H -0.1557 -0.5255 -0.2364 0.089 Uiso 1 1 calc R . .
C27 C -0.21413(14) -0.1965(5) -0.17783(16) 0.0974(15) Uani 1 1 d . A .
H27A H -0.2287 -0.2155 -0.2192 0.146 Uiso 1 1 calc R . .
H27B H -0.2106 -0.0950 -0.1713 0.146 Uiso 1 1 calc R . .
H27C H -0.2362 -0.2345 -0.1612 0.146 Uiso 1 1 calc R . .
C28 C -0.12612(13) -0.1040(3) -0.05677(12) 0.0675(9) Uani 1 1 d . . .
H28A H -0.1381 -0.0193 -0.0802 0.101 Uiso 1 1 calc R A .
H28B H -0.0929 -0.0863 -0.0259 0.101 Uiso 1 1 calc R . .
H28C H -0.1495 -0.1292 -0.0400 0.101 Uiso 1 1 calc R . .
C29 C -0.03237(9) -0.3184(2) -0.02723(9) 0.0375(5) Uani 1 1 d . . .
H29A H -0.0048 -0.3498 -0.0365 0.056 Uiso 1 1 calc R A .
H29B H -0.0356 -0.3823 0.0010 0.056 Uiso 1 1 calc R . .
H29C H -0.0253 -0.2234 -0.0112 0.056 Uiso 1 1 calc R . .
C30 C -0.06839(10) -0.5609(2) -0.12683(10) 0.0399(5) Uani 1 1 d . . .
H30A H -0.0714 -0.5856 -0.1653 0.060 Uiso 1 1 calc R A .
H30B H -0.0842 -0.6339 -0.1130 0.060 Uiso 1 1 calc R . .
H30C H -0.0329 -0.5531 -0.1005 0.060 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N2 Al1 N1 89.8(8) .
N2 Al1 C3 103.0(5) .
N1 Al1 C3 101.0(6) .
N2 Al1 C7 93.2(6) .
N1 Al1 C7 104.6(6) .
C3 Al1 C7 149.70(13) .
N2 Al1 C1' 86.1(9) .
N1 Al1 C1' 3.7(12) .
C3 Al1 C1' 101.8(6) .
C7 Al1 C1' 104.7(6) .
N2 Al1 C2' 3.6(11) .
N1 Al1 C2' 92.4(8) .
C3 Al1 C2' 100.0(6) .
C7 Al1 C2' 94.9(6) .
C1' Al1 C2' 88.7(9) .
N2 Al1 C8' 99.9(5) .
N1 Al1 C8' 101.1(6) .
C3 Al1 C8' 148.04(12) .
C7 Al1 C8' 7.5(3) .
C1' Al1 C8' 101.7(6) .
C2' Al1 C8' 101.8(6) .
N2 Al1 C8 126.5(6) .
N1 Al1 C8 86.0(6) .
C3 Al1 C8 130.16(19) .
C7 Al1 C8 38.0(2) .
C1' Al1 C8 88.2(6) .
C2' Al1 C8 129.2(6) .
C8' Al1 C8 30.50(18) .
N2 Al1 C11 96.1(5) .
N1 Al1 C11 141.6(6) .
C3 Al1 C11 114.40(16) .
C7 Al1 C11 37.37(18) .
C1' Al1 C11 142.0(6) .
C2' Al1 C11 95.5(6) .
C8' Al1 C11 40.48(16) .
C8 Al1 C11 60.22(15) .
N2 Al1 C9' 136.0(5) .
N1 Al1 C9' 96.0(5) .
C3 Al1 C9' 118.42(12) .
C7 Al1 C9' 43.2(3) .
C1' Al1 C9' 98.7(6) .
C2' Al1 C9' 138.0(6) .
C8' Al1 C9' 36.2 .
C8 Al1 C9' 13.89(18) .
C11 Al1 C9' 54.77(12) .
N2 Al1 C7' 89.6(5) .
N1 Al1 C7' 135.0(6) .
C3 Al1 C7' 122.90(10) .
C7 Al1 C7' 30.6(2) .
C1' Al1 C7' 134.8(6) .
C2' Al1 C7' 89.5(6) .
C8' Al1 C7' 35.13(7) .
C8 Al1 C7' 59.29(17) .
C11 Al1 C7' 9.50(19) .
C9' Al1 C7' 56.43(10) .
N1' Al2 N2' 90.2(8) .
N1' Al2 C17 103.0(5) .
N2' Al2 C17 102.9(7) .
N1' Al2 C25 105.9(6) .
N2' Al2 C25 95.1(7) .
C17 Al2 C25 145.66(9) .
N1' Al2 C1 2.9(11) .
N2' Al2 C1 92.8(8) .
C17 Al2 C1 103.6(7) .
C25 Al2 C1 104.5(7) .
N1' Al2 C2 88.8(8) .
N2' Al2 C2 3.0(14) .
C17 Al2 C2 100.7(8) .
C25 Al2 C2 98.0(8) .
C1 Al2 C2 91.5(9) .
N1' Al2 C24 142.9(6) .
N2' Al2 C24 96.2(6) .
C17 Al2 C24 110.93(8) .
C25 Al2 C24 37.22(8) .
C1 Al2 C24 141.2(7) .
C2 Al2 C24 98.8(7) .
N1' Al2 C21 90.0(6) .
N2' Al2 C21 128.3(7) .
C17 Al2 C21 127.22(10) .
C25 Al2 C21 36.23(8) .
C1 Al2 C21 87.4(7) .
C2 Al2 C21 130.9(8) .
C24 Al2 C21 57.77(7) .
C1' N1' Al2 177(2) .
C2 N2 Al1 177.8(19) 2_554
N1' C1' Al1 177(2) .
N2 C2 Al2 176(2) 2_554
C1 N1 Al1 177.0(19) .
C2' N2' Al2 176(2) 2_554
N1 C1 Al2 175(2) .
N2' C2' Al1 173(2) 2_554
C4 C3 C5 110.9(2) .
C4 C3 C6 107.05(18) .
C5 C3 C6 106.36(18) .
C4 C3 Al1 114.12(15) .
C5 C3 Al1 110.47(14) .
C6 C3 Al1 107.49(13) .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C3 C5 H5A 109.5 .
C3 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C3 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C3 C6 H6A 109.5 .
C3 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C3 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C11 C7 C8 108.3(5) .
C11 C7 C12 125.4(6) .
C8 C7 C12 124.1(6) .
C11 C7 Al1 82.0(3) .
C8 C7 Al1 80.0(3) .
C12 C7 Al1 118.8(4) .
C9 C8 C7 107.3(5) .
C9 C8 C13 126.5(7) .
C7 C8 C13 125.9(7) .
C9 C8 Al1 86.6(3) .
C7 C8 Al1 62.0(3) .
C13 C8 Al1 121.4(3) .
C8 C9 C10 109.7(5) .
C8 C9 C14 123.9(6) .
C10 C9 C14 126.3(6) .
C9 C10 C11 108.5(4) .
C9 C10 C15 126.5(4) .
C11 C10 C15 125.0(4) .
C10 C11 C7 106.2(4) .
C10 C11 C16 127.3(4) .
C7 C11 C16 126.3(6) .
C10 C11 Al1 86.2(2) .
C7 C11 Al1 60.7(2) .
C16 C11 Al1 121.6(3) .
C11' C7' C8' 109.3 .
C11' C7' C12' 125.7 .
C8' C7' C12' 124.95(7) .
C11' C7' Al1 86.3(3) .
C8' C7' Al1 62.92(9) .
C12' C7' Al1 115.16(10) .
C7' C8' C13' 123.7(6) .
C7' C8' C9' 106.46(11) .
C13' C8' C9' 129.7(6) .
C7' C8' Al1 81.95(8) .
C13' C8' Al1 108.7(6) .
C9' C8' Al1 80.05(12) .
C10' C9' C8' 108.3 .
C10' C9' C14' 127.4(6) .
C8' C9' C14' 124.2(7) .
C10' C9' Al1 86.6(2) .
C8' C9' Al1 63.76(11) .
C14' C9' Al1 112.4(4) .
C9' C10' C11' 108.16(5) .
C9' C10' C15' 124.5(6) .
C11' C10' C15' 126.8(6) .
C7' C11' C10' 107.7 .
C7' C11' C16' 127.5(5) .
C10' C11' C16' 124.4(5) .
C7' C12' H12D 109.5 .
C7' C12' H12E 109.5 .
H12D C12' H12E 109.5 .
C7' C12' H12F 109.5 .
H12D C12' H12F 109.5 .
H12E C12' H12F 109.5 .
C8' C13' H13D 109.5 .
C8' C13' H13E 109.5 .
H13D C13' H13E 109.5 .
C8' C13' H13F 109.5 .
H13D C13' H13F 109.5 .
H13E C13' H13F 109.5 .
C9' C14' H14D 109.5 .
C9' C14' H14E 109.5 .
H14D C14' H14E 109.5 .
C9' C14' H14F 109.5 .
H14D C14' H14F 109.5 .
H14E C14' H14F 109.5 .
C10' C15' H15D 109.5 .
C10' C15' H15E 109.5 .
H15D C15' H15E 109.5 .
C10' C15' H15F 109.5 .
H15D C15' H15F 109.5 .
H15E C15' H15F 109.5 .
C11' C16' H16D 109.5 .
C11' C16' H16E 109.5 .
H16D C16' H16E 109.5 .
C11' C16' H16F 109.5 .
H16D C16' H16F 109.5 .
H16E C16' H16F 109.5 .
C19 C17 C20 108.1(2) .
C19 C17 C18 109.50(19) .
C20 C17 C18 107.6(2) .
C19 C17 Al2 113.76(18) .
C20 C17 Al2 107.05(15) .
C18 C17 Al2 110.61(15) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C17 C20 H20A 109.5 .
C17 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C17 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C22 C21 C25 108.2(2) .
C22 C21 C26 126.7(2) .
C25 C21 C26 124.8(2) .
C22 C21 Al2 89.67(18) .
C25 C21 Al2 59.25(12) .
C26 C21 Al2 120.71(17) .
C21 C22 C23 108.8(2) .
C21 C22 C27 125.9(3) .
C23 C22 C27 125.2(3) .
C24 C23 C22 108.5(2) .
C24 C23 C28 126.3(2) .
C22 C23 C28 125.2(2) .
C23 C24 C25 107.80(19) .
C23 C24 C29 126.7(2) .
C25 C24 C29 125.39(19) .
C23 C24 Al2 90.79(14) .
C25 C24 Al2 60.57(11) .
C29 C24 Al2 115.86(15) .
C21 C25 C24 106.71(19) .
C21 C25 C30 124.7(2) .
C24 C25 C30 125.49(19) .
C21 C25 Al2 84.52(14) .
C24 C25 Al2 82.21(13) .
C30 C25 Al2 116.73(14) .
C21 C26 H26A 109.5 .
C21 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C21 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C22 C27 H27A 109.5 .
C22 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C22 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C23 C28 H28A 109.5 .
C23 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C23 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C24 C29 H29A 109.5 .
C24 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C24 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C25 C30 H30A 109.5 .
C25 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C25 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N2 1.940(16) .
Al1 N1 1.97(2) .
Al1 C3 1.9870(19) .
Al1 C7 2.052(5) .
Al1 C1' 2.11(2) .
Al1 C2' 2.167(18) .
Al1 C8' 2.189(5) .
Al1 C8 2.288(4) .
Al1 C11 2.331(3) .
Al1 C9' 2.403(4) .
Al1 C7' 2.434(5) .
Al2 N1' 1.930(18) .
Al2 N2' 1.931(18) .
Al2 C17 1.987(2) .
Al2 C25 2.080(2) .
Al2 C1 2.10(2) .
Al2 C2 2.15(2) .
Al2 C24 2.366(2) .
Al2 C21 2.409(2) .
N1' C1' 1.16(3) .
N2 C2 1.14(2) 2_554
C2 N2 1.14(2) 2_554
N1 C1 1.13(3) .
N2' C2' 1.14(2) 2_554
C2' N2' 1.14(2) 2_554
C3 C4 1.520(3) .
C3 C5 1.521(3) .
C3 C6 1.537(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C11 1.429(6) .
C7 C8 1.430(9) .
C7 C12 1.542(8) .
C8 C9 1.382(8) .
C8 C13 1.525(7) .
C9 C10 1.399(7) .
C9 C14 1.513(7) .
C10 C11 1.423(7) .
C10 C15 1.509(6) .
C11 C16 1.483(5) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C7' C11' 1.4098 .
C7' C8' 1.4147 .
C7' C12' 1.5214 .
C8' C13' 1.434(15) .
C8' C9' 1.441(2) .
C9' C10' 1.409(3) .
C9' C14' 1.472(10) .
C10' C11' 1.4202 .
C10' C15' 1.516(9) .
C11' C16' 1.543(9) .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
C13' H13D 0.9600 .
C13' H13E 0.9600 .
C13' H13F 0.9600 .
C14' H14D 0.9600 .
C14' H14E 0.9600 .
C14' H14F 0.9600 .
C15' H15D 0.9600 .
C15' H15E 0.9600 .
C15' H15F 0.9600 .
C16' H16D 0.9600 .
C16' H16E 0.9600 .
C16' H16F 0.9600 .
C17 C19 1.532(3) .
C17 C20 1.535(4) .
C17 C18 1.537(3) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.394(4) .
C21 C25 1.431(3) .
C21 C26 1.504(3) .
C22 C23 1.415(4) .
C22 C27 1.510(4) .
C23 C24 1.397(3) .
C23 C28 1.508(3) .
C24 C25 1.445(3) .
C24 C29 1.499(3) .
C25 C30 1.511(3) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
