#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:48:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178612 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/23/4072330.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_4072330
loop_
_publ_author_name
'Albahily, Khalid'
'Al-Baldawi, Danya'
'Gambarotta, Sandro'
'Koç, Ece'
'Duchateau, Robbert'
_publ_section_title
;
 Isolation of a Chromium Hydride Single-Component Ethylene Polymerization
 Catalyst
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5943
_journal_paper_doi               10.1021/om800773k
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C40 H92 Al2 Cr2 N4 P2'
_chemical_formula_weight         849.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.554(6)
_cell_angle_beta                 95.139(9)
_cell_angle_gamma                101.520(6)
_cell_formula_units_Z            1
_cell_length_a                   9.702(4)
_cell_length_b                   10.454(4)
_cell_length_c                   14.135(8)
_cell_measurement_reflns_used    4753
_cell_measurement_temperature    202(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.45
_cell_volume                     1322.0(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      202(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10959
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.8785
_exptl_absorpt_correction_T_min  0.8357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0680
_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)+(0.1315P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                3159
_reflns_number_total             4634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800773k_si_002.cif
_cod_data_source_block           07174a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.54506(6) -0.01999(7) 0.58314(4) 0.04456(19) Uani 1 1 d . . .
H1CR H 0.578(4) -0.047(4) 0.465(3) 0.053 Uiso 1 1 d . . .
P1 P 0.52771(10) -0.18139(10) 0.69390(7) 0.0418(3) Uani 1 1 d . . .
N1 N 0.5166(3) -0.0077(3) 0.7350(2) 0.0378(7) Uani 1 1 d . A .
N2 N 0.6853(3) -0.1089(3) 0.6554(2) 0.0387(7) Uani 1 1 d . A .
Al1 Al 0.72196(11) 0.07079(11) 0.76081(8) 0.0379(3) Uani 1 1 d . A .
C1 C 0.3935(4) 0.0362(4) 0.7796(3) 0.0482(10) Uani 1 1 d . . .
C2 C 0.2527(4) -0.0558(5) 0.7152(4) 0.0726(14) Uani 1 1 d . B .
H2A H 0.2463 -0.1515 0.7129 0.109 Uiso 1 1 calc R . .
H2B H 0.2489 -0.0508 0.6469 0.109 Uiso 1 1 calc R . .
H2C H 0.1730 -0.0239 0.7447 0.109 Uiso 1 1 calc R . .
C3 C 0.4047(5) 0.1831(5) 0.7833(4) 0.0631(12) Uani 1 1 d . B .
H3A H 0.4035 0.1884 0.7152 0.095 Uiso 1 1 calc R . .
H3B H 0.4939 0.2419 0.8259 0.095 Uiso 1 1 calc R . .
H3C H 0.3239 0.2149 0.8112 0.095 Uiso 1 1 calc R . .
C4 C 0.3971(5) 0.0283(5) 0.8862(3) 0.0697(13) Uani 1 1 d . B .
H4A H 0.3905 -0.0674 0.8838 0.105 Uiso 1 1 calc R . .
H4B H 0.3165 0.0598 0.9146 0.105 Uiso 1 1 calc R . .
H4C H 0.4866 0.0873 0.9282 0.105 Uiso 1 1 calc R . .
C5 C 0.7759(4) -0.1961(4) 0.6018(3) 0.0465(10) Uani 1 1 d . . .
C6 C 0.8809(4) -0.1061(4) 0.5592(3) 0.0547(11) Uani 1 1 d . B .
H6A H 0.8278 -0.0740 0.5123 0.082 Uiso 1 1 calc R . .
H6B H 0.9433 -0.1605 0.5239 0.082 Uiso 1 1 calc R . .
H6C H 0.9386 -0.0263 0.6144 0.082 Uiso 1 1 calc R . .
C7 C 0.6861(5) -0.3219(5) 0.5170(4) 0.0710(14) Uani 1 1 d . B .
H7A H 0.6295 -0.2913 0.4709 0.107 Uiso 1 1 calc R . .
H7B H 0.6223 -0.3805 0.5453 0.107 Uiso 1 1 calc R . .
H7C H 0.7489 -0.3745 0.4804 0.107 Uiso 1 1 calc R . .
C8 C 0.8641(5) -0.2431(5) 0.6741(4) 0.0620(12) Uani 1 1 d . B .
H8A H 0.9212 -0.1621 0.7287 0.093 Uiso 1 1 calc R . .
H8B H 0.9274 -0.2954 0.6379 0.093 Uiso 1 1 calc R . .
H8C H 0.8002 -0.3020 0.7023 0.093 Uiso 1 1 calc R . .
C10 C 0.7484(16) 0.2299(15) 0.7048(13) 0.051(2) Uani 0.53 1 d PU A 1
H10A H 0.6563 0.2196 0.6635 0.061 Uiso 0.53 1 calc PR A 1
H10B H 0.7625 0.3154 0.7629 0.061 Uiso 0.53 1 calc PR A 1
C11 C 0.8634(12) 0.2572(14) 0.6424(10) 0.057(2) Uani 0.53 1 d PU A 1
H11 H 0.8601 0.1680 0.5889 0.068 Uiso 0.53 1 calc PR A 1
C12 C 1.0102(14) 0.3024(13) 0.7119(12) 0.070(4) Uani 0.53 1 d PU A 1
H12A H 1.0864 0.3208 0.6733 0.105 Uiso 0.53 1 calc PR A 1
H12B H 1.0232 0.2285 0.7386 0.105 Uiso 0.53 1 calc PR A 1
H12C H 1.0136 0.3864 0.7677 0.105 Uiso 0.53 1 calc PR A 1
C13 C 0.8457(13) 0.3615(11) 0.5915(9) 0.077(3) Uani 0.53 1 d PU A 1
H13A H 0.9262 0.3776 0.5559 0.116 Uiso 0.53 1 calc PR A 1
H13B H 0.8428 0.4485 0.6421 0.116 Uiso 0.53 1 calc PR A 1
H13C H 0.7567 0.3266 0.5435 0.116 Uiso 0.53 1 calc PR A 1
C10A C 0.7570(19) 0.2225(18) 0.7016(16) 0.050(2) Uani 0.47 1 d PU A 2
H10C H 0.6742 0.2020 0.6485 0.060 Uiso 0.47 1 calc PR A 2
H10D H 0.7521 0.3075 0.7550 0.060 Uiso 0.47 1 calc PR A 2
C11A C 0.8926(15) 0.2618(17) 0.6547(13) 0.054(2) Uani 0.47 1 d PU A 2
H11A H 0.8843 0.1861 0.5897 0.065 Uiso 0.47 1 calc PR A 2
C12A C 1.0299(17) 0.2678(17) 0.7204(15) 0.071(4) Uani 0.47 1 d PU A 2
H12D H 1.0204 0.1819 0.7364 0.106 Uiso 0.47 1 calc PR A 2
H12E H 1.0465 0.3462 0.7828 0.106 Uiso 0.47 1 calc PR A 2
H12F H 1.1103 0.2791 0.6840 0.106 Uiso 0.47 1 calc PR A 2
C13A C 0.8977(13) 0.3945(14) 0.6293(10) 0.072(3) Uani 0.47 1 d PU A 2
H13D H 0.9827 0.4154 0.5989 0.108 Uiso 0.47 1 calc PR A 2
H13E H 0.9014 0.4709 0.6909 0.108 Uiso 0.47 1 calc PR A 2
H13F H 0.8123 0.3824 0.5818 0.108 Uiso 0.47 1 calc PR A 2
C14 C 0.8382(14) 0.0966(13) 0.8907(10) 0.062(2) Uani 0.67 1 d PU A 1
H14A H 0.7758 0.0504 0.9284 0.075 Uiso 0.67 1 calc PR A 1
H14B H 0.9133 0.0452 0.8753 0.075 Uiso 0.67 1 calc PR A 1
C15 C 0.9118(8) 0.2410(8) 0.9624(6) 0.0643(18) Uani 0.67 1 d PU A 1
H15 H 0.9723 0.2926 0.9258 0.077 Uiso 0.67 1 calc PR A 1
C16 C 0.7913(9) 0.3161(10) 0.9971(6) 0.084(3) Uani 0.67 1 d PU A 1
H16A H 0.7326 0.3194 0.9381 0.126 Uiso 0.67 1 calc PR A 1
H16B H 0.8344 0.4104 1.0421 0.126 Uiso 0.67 1 calc PR A 1
H16C H 0.7315 0.2654 1.0327 0.126 Uiso 0.67 1 calc PR A 1
C17 C 1.0013(12) 0.2399(12) 1.0535(8) 0.111(4) Uani 0.67 1 d PU A 1
H17A H 1.0432 0.3351 1.0973 0.167 Uiso 0.67 1 calc PR A 1
H17B H 1.0776 0.1937 1.0332 0.167 Uiso 0.67 1 calc PR A 1
H17C H 0.9420 0.1903 1.0899 0.167 Uiso 0.67 1 calc PR A 1
C14A C 0.848(3) 0.102(3) 0.889(2) 0.064(3) Uani 0.33 1 d PU A 2
H14C H 0.8276 0.0143 0.9043 0.077 Uiso 0.33 1 calc PR A 2
H14D H 0.9476 0.1167 0.8750 0.077 Uiso 0.33 1 calc PR A 2
C15A C 0.845(2) 0.2136(18) 0.9803(13) 0.073(3) Uani 0.33 1 d PU A 2
H15A H 0.7452 0.1889 0.9943 0.088 Uiso 0.33 1 calc PR A 2
C16A C 0.863(2) 0.353(2) 0.9806(14) 0.090(5) Uani 0.33 1 d PU A 2
H16D H 0.8706 0.4146 1.0496 0.135 Uiso 0.33 1 calc PR A 2
H16E H 0.7808 0.3604 0.9387 0.135 Uiso 0.33 1 calc PR A 2
H16F H 0.9500 0.3793 0.9538 0.135 Uiso 0.33 1 calc PR A 2
C17A C 0.942(2) 0.207(2) 1.0744(16) 0.088(5) Uani 0.33 1 d PU A 2
H17D H 0.9445 0.2868 1.1332 0.133 Uiso 0.33 1 calc PR A 2
H17E H 1.0387 0.2071 1.0596 0.133 Uiso 0.33 1 calc PR A 2
H17F H 0.9023 0.1216 1.0885 0.133 Uiso 0.33 1 calc PR A 2
C18 C 0.5834(12) -0.2243(10) 0.8078(8) 0.0474(15) Uani 0.74 1 d PU B 1
H18A H 0.6880 -0.1904 0.8277 0.057 Uiso 0.74 1 calc PR B 1
H18B H 0.5385 -0.1758 0.8637 0.057 Uiso 0.74 1 calc PR B 1
C19 C 0.5420(7) -0.3804(7) 0.7908(5) 0.0590(16) Uani 0.74 1 d PU B 1
H19 H 0.5835 -0.4281 0.7316 0.071 Uiso 0.74 1 calc PR B 1
C20 C 0.3798(8) -0.4382(7) 0.7674(6) 0.087(2) Uani 0.74 1 d PU B 1
H20A H 0.3411 -0.4181 0.7085 0.131 Uiso 0.74 1 calc PR B 1
H20B H 0.3368 -0.3949 0.8253 0.131 Uiso 0.74 1 calc PR B 1
H20C H 0.3580 -0.5383 0.7536 0.131 Uiso 0.74 1 calc PR B 1
C21 C 0.6030(9) -0.4130(8) 0.8805(6) 0.086(2) Uani 0.74 1 d PU B 1
H21A H 0.5759 -0.5129 0.8676 0.128 Uiso 0.74 1 calc PR B 1
H21B H 0.5657 -0.3655 0.9401 0.128 Uiso 0.74 1 calc PR B 1
H21C H 0.7071 -0.3816 0.8921 0.128 Uiso 0.74 1 calc PR B 1
C18A C 0.587(4) -0.230(3) 0.808(3) 0.052(3) Uani 0.26 1 d PU B 2
H18C H 0.6844 -0.2441 0.8054 0.062 Uiso 0.26 1 calc PR B 2
H18D H 0.5896 -0.1525 0.8694 0.062 Uiso 0.26 1 calc PR B 2
C19A C 0.489(2) -0.359(2) 0.8122(15) 0.059(3) Uani 0.26 1 d PU B 2
H19A H 0.3891 -0.3482 0.8096 0.071 Uiso 0.26 1 calc PR B 2
C20A C 0.497(2) -0.478(2) 0.7284(16) 0.085(5) Uani 0.26 1 d PU B 2
H20D H 0.4340 -0.5612 0.7323 0.127 Uiso 0.26 1 calc PR B 2
H20E H 0.5955 -0.4886 0.7316 0.127 Uiso 0.26 1 calc PR B 2
H20F H 0.4677 -0.4636 0.6650 0.127 Uiso 0.26 1 calc PR B 2
C21A C 0.540(2) -0.378(2) 0.9153(16) 0.070(5) Uani 0.26 1 d PU B 2
H21D H 0.4788 -0.4615 0.9208 0.106 Uiso 0.26 1 calc PR B 2
H21E H 0.5349 -0.2976 0.9711 0.106 Uiso 0.26 1 calc PR B 2
H21F H 0.6390 -0.3877 0.9180 0.106 Uiso 0.26 1 calc PR B 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'
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'
P P 0.1023 0.0942 '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'
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
N2 Cr1 N1 65.21(11) . .
N2 Cr1 Cr1 146.64(9) . 2_656
N1 Cr1 Cr1 147.84(9) . 2_656
N2 Cr1 P1 42.27(8) . .
N1 Cr1 P1 41.88(8) . .
Cr1 Cr1 P1 148.33(4) 2_656 .
N2 Cr1 Al1 45.86(8) . .
N1 Cr1 Al1 45.73(8) . .
Cr1 Cr1 Al1 149.30(5) 2_656 .
P1 Cr1 Al1 62.37(4) . .
N1 P1 N2 81.93(14) . .
N1 P1 C18 107.0(3) . .
N2 P1 C18 107.1(4) . .
N1 P1 C18A 108.7(10) . .
N2 P1 C18A 106.5(11) . .
C18 P1 C18A 1.8(14) . .
N1 P1 Cr1 54.90(10) . .
N2 P1 Cr1 54.35(10) . .
C18 P1 Cr1 152.8(3) . .
C18A P1 Cr1 153.5(9) . .
N1 P1 Al1 44.86(9) . .
N2 P1 Al1 44.99(10) . .
C18 P1 Al1 92.5(3) . .
C18A P1 Al1 93.3(9) . .
Cr1 P1 Al1 60.29(4) . .
C1 N1 P1 122.7(2) . .
C1 N1 Al1 134.6(2) . .
P1 N1 Al1 95.66(14) . .
C1 N1 Cr1 122.5(2) . .
P1 N1 Cr1 83.22(12) . .
Al1 N1 Cr1 82.00(11) . .
C5 N2 P1 121.7(2) . .
C5 N2 Al1 134.9(2) . .
P1 N2 Al1 95.15(14) . .
C5 N2 Cr1 123.6(2) . .
P1 N2 Cr1 83.38(12) . .
Al1 N2 Cr1 82.33(12) . .
N1 Al1 N2 72.68(12) . .
N1 Al1 C14 121.1(4) . .
N2 Al1 C14 118.2(4) . .
N1 Al1 C14A 124.3(9) . .
N2 Al1 C14A 118.6(9) . .
C14 Al1 C14A 3.2(13) . .
N1 Al1 C10A 107.3(5) . .
N2 Al1 C10A 110.4(5) . .
C14 Al1 C10A 118.5(6) . .
C14A Al1 C10A 116.0(11) . .
N1 Al1 C10 105.0(4) . .
N2 Al1 C10 112.4(4) . .
C14 Al1 C10 118.6(6) . .
C14A Al1 C10 116.2(10) . .
C10A Al1 C10 3.5(10) . .
N1 Al1 Cr1 52.27(9) . .
N2 Al1 Cr1 51.81(9) . .
C14 Al1 Cr1 167.9(4) . .
C14A Al1 Cr1 169.6(9) . .
C10A Al1 Cr1 73.5(5) . .
C10 Al1 Cr1 73.5(4) . .
N1 Al1 P1 39.48(9) . .
N2 Al1 P1 39.86(9) . .
C14 Al1 P1 110.8(4) . .
C14A Al1 P1 113.3(9) . .
C10A Al1 P1 130.7(5) . .
C10 Al1 P1 130.4(4) . .
Cr1 Al1 P1 57.35(3) . .
N1 C1 C3 107.3(3) . .
N1 C1 C2 110.5(3) . .
C3 C1 C2 109.8(4) . .
N1 C1 C4 110.9(3) . .
C3 C1 C4 109.5(4) . .
C2 C1 C4 108.7(3) . .
N2 C5 C7 111.2(3) . .
N2 C5 C8 111.0(3) . .
C7 C5 C8 109.7(4) . .
N2 C5 C6 107.4(3) . .
C7 C5 C6 110.2(3) . .
C8 C5 C6 107.2(3) . .
C11 C10 Al1 123.1(11) . .
C13 C11 C10 114.1(12) . .
C13 C11 C12 111.1(10) . .
C10 C11 C12 107.9(12) . .
C11A C10A Al1 124.2(13) . .
C13A C11A C12A 112.4(12) . .
C13A C11A C10A 111.5(13) . .
C12A C11A C10A 112.1(16) . .
C15 C14 Al1 121.0(10) . .
C17 C15 C14 113.4(9) . .
C17 C15 C16 108.4(8) . .
C14 C15 C16 107.0(8) . .
C15A C14A Al1 121(2) . .
C16A C15A C14A 121(2) . .
C16A C15A C17A 110.9(15) . .
C14A C15A C17A 111(2) . .
C19 C18 P1 112.6(6) . .
C21 C19 C20 109.9(6) . .
C21 C19 C18 111.1(7) . .
C20 C19 C18 112.0(7) . .
C19A C18A P1 113(2) . .
C20A C19A C18A 110(2) . .
C20A C19A C21A 110.3(18) . .
C18A C19A C21A 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N2 2.142(3) .
Cr1 N1 2.157(3) .
Cr1 Cr1 2.6141(16) 2_656
Cr1 P1 2.6179(15) .
Cr1 Al1 2.7005(16) .
P1 N1 1.760(3) .
P1 N2 1.773(3) .
P1 C18 1.860(13) .
P1 C18A 1.90(4) .
P1 Al1 2.7547(16) .
N1 C1 1.488(5) .
N1 Al1 1.953(3) .
N2 C5 1.484(5) .
N2 Al1 1.955(3) .
Al1 C14 1.981(14) .
Al1 C14A 1.99(3) .
Al1 C10A 1.99(2) .
Al1 C10 2.030(18) .
C1 C3 1.503(6) .
C1 C2 1.531(6) .
C1 C4 1.531(6) .
C5 C7 1.526(5) .
C5 C8 1.527(6) .
C5 C6 1.533(5) .
C10 C11 1.52(2) .
C11 C13 1.50(2) .
C11 C12 1.555(17) .
C10A C11A 1.56(3) .
C11A C13A 1.53(2) .
C11A C12A 1.53(2) .
C14 C15 1.527(13) .
C15 C17 1.492(13) .
C15 C16 1.568(12) .
C14A C15A 1.47(3) .
C15A C16A 1.43(3) .
C15A C17A 1.59(3) .
C18 C19 1.539(12) .
C19 C21 1.510(10) .
C19 C20 1.535(10) .
C18A C19A 1.51(4) .
C19A C20A 1.46(3) .
C19A C21A 1.58(3) .
