#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:00:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178589 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/00/4070081.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_4070081
loop_
_publ_author_name
'Korobkov, Ilia'
'Gambarotta, Sandro'
_publ_section_title
;
 Unusual Reactivity of a Tm-Pyrrolide/Aluminate Complex with a
 Metallocene-Type Structural Motif
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5560
_journal_paper_doi               10.1021/om900604h
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C33 H66 Al4 N4 Si Tm'
_chemical_formula_weight         823.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 108.691(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.732(2)
_cell_length_b                   14.273(2)
_cell_length_c                   12.422(2)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.24
_cell_volume                     1970.4(5)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14704
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.5855
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            pl_yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+16.0639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                3256
_reflns_number_total             3478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900604h_si_002.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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_cell_volume        1970.5(6)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4070081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.87645(3) 0.2500 0.27058(3) 0.02524(14) Uani 1 2 d S . .
N1 N 0.9015(5) 0.1490(4) 0.4539(4) 0.0313(11) Uani 1 1 d . . .
N2 N 0.7791(6) 0.2500 0.0931(6) 0.0329(17) Uani 1 2 d S . .
N3 N 1.3188(7) 0.2500 0.2826(6) 0.0325(17) Uani 1 2 d S . .
Al1 Al 0.9238(3) 0.2500 0.5675(2) 0.0351(6) Uani 1 2 d S . .
Al4 Al 1.2027(2) 0.2500 0.1313(2) 0.0308(6) Uani 1 2 d S . .
Al2 Al 0.6289(3) 0.2500 0.0149(2) 0.0419(7) Uani 1 2 d S . .
Al3 Al 0.9007(2) 0.2500 0.0416(2) 0.0246(5) Uani 1 2 d S . .
Si1 Si 1.1219(5) 0.2500 0.2285(4) 0.0448(10) Uani 0.64 2 d SPD A 1
H1A H 1.084(3) 0.170(6) 0.197(2) 0.067 Uiso 0.32 1 calc PRD A 1
H1B H 1.082(3) 0.306(4) 0.149(6) 0.067 Uiso 0.32 1 calc PRD A 1
H1C H 1.088(3) 0.2738(17) 0.309(6) 0.067 Uiso 0.32 1 calc PRD A 1
Si1' Si 1.0371(8) 0.2500 0.1699(8) 0.0476(19) Uani 0.36 2 d SPD A 2
H1D H 1.098(5) 0.321(5) 0.1693(8) 0.071 Uiso 0.18 1 calc PRD A 2
H1E H 1.098(5) 0.179(5) 0.1694(8) 0.071 Uiso 0.18 1 calc PRD A 2
H1F H 1.006(2) 0.250128(9) 0.257(6) 0.071 Uiso 0.36 2 calc SPRD A 2
C1 C 0.9883(6) 0.1114(4) 0.4106(5) 0.0307(13) Uani 1 1 d . . .
C2 C 0.9344(6) 0.0618(4) 0.3126(5) 0.0336(14) Uani 1 1 d . . .
C3 C 0.8079(6) 0.0656(4) 0.2914(5) 0.0331(14) Uani 1 1 d . . .
C4 C 0.7888(6) 0.1179(4) 0.3795(5) 0.0308(13) Uani 1 1 d . . .
C5 C 1.1207(6) 0.1174(5) 0.4721(6) 0.0411(16) Uani 1 1 d . A .
H5A H 1.1466 0.0622 0.5190 0.062 Uiso 1 1 calc R . .
H5B H 1.1376 0.1729 0.5197 0.062 Uiso 1 1 calc R . .
H5C H 1.1637 0.1212 0.4172 0.062 Uiso 1 1 calc R . .
C6 C 0.9958(6) 0.0047(5) 0.2463(6) 0.0402(16) Uani 1 1 d . . .
H6A H 1.0069 -0.0588 0.2755 0.060 Uiso 1 1 calc R A .
H6B H 1.0735 0.0321 0.2535 0.060 Uiso 1 1 calc R . .
H6C H 0.9467 0.0038 0.1669 0.060 Uiso 1 1 calc R . .
C7 C 0.7131(7) 0.0126(6) 0.2022(7) 0.0528(19) Uani 1 1 d . A .
H7A H 0.7054 -0.0499 0.2298 0.079 Uiso 1 1 calc R . .
H7B H 0.7357 0.0083 0.1338 0.079 Uiso 1 1 calc R . .
H7C H 0.6368 0.0451 0.1853 0.079 Uiso 1 1 calc R . .
C8 C 0.6739(7) 0.1246(6) 0.4066(7) 0.0476(18) Uani 1 1 d . . .
H8A H 0.6631 0.0683 0.4458 0.071 Uiso 1 1 calc R A .
H8B H 0.6071 0.1314 0.3367 0.071 Uiso 1 1 calc R . .
H8C H 0.6769 0.1786 0.4549 0.071 Uiso 1 1 calc R . .
C9 C 1.0833(11) 0.2500 0.6845(10) 0.056(3) Uani 1 2 d S . .
H9A H 1.1452 0.2500 0.6482 0.084 Uiso 1 2 calc SR . .
H9B H 1.0916 0.1945 0.7315 0.084 Uiso 0.50 1 calc PR . .
H9C H 1.0916 0.3055 0.7315 0.084 Uiso 0.50 1 calc PR . .
C10 C 0.8035(13) 0.2500 0.6462(9) 0.058(3) Uani 1 2 d S . .
H10A H 0.8198 0.3011 0.7005 0.087 Uiso 0.50 1 calc PR . .
H10B H 0.8070 0.1910 0.6859 0.087 Uiso 0.50 1 calc PR . .
H10C H 0.7239 0.2579 0.5913 0.087 Uiso 0.50 1 calc PR . .
C11 C 1.3533(6) 0.1732(5) 0.3514(6) 0.0399(16) Uani 1 1 d . A .
C12 C 1.4026(6) 0.2023(6) 0.4627(6) 0.0477(18) Uani 1 1 d . . .
C13 C 1.3368(8) 0.0737(6) 0.3071(7) 0.056(2) Uani 1 1 d . . .
H13A H 1.3668 0.0304 0.3700 0.083 Uiso 1 1 calc R A .
H13B H 1.3810 0.0651 0.2539 0.083 Uiso 1 1 calc R . .
H13C H 1.2520 0.0618 0.2689 0.083 Uiso 1 1 calc R . .
C14 C 1.4493(8) 0.1380(8) 0.5659(7) 0.067(3) Uani 1 1 d . A .
H14A H 1.4796 0.1757 0.6342 0.100 Uiso 1 1 calc R . .
H14B H 1.5136 0.0992 0.5573 0.100 Uiso 1 1 calc R . .
H14C H 1.3843 0.0985 0.5718 0.100 Uiso 1 1 calc R . .
C15 C 1.2171(7) 0.1371(6) 0.0441(7) 0.0503(19) Uani 1 1 d . . .
H15A H 1.2926 0.1393 0.0277 0.076 Uiso 1 1 calc R A .
H15B H 1.1507 0.1353 -0.0267 0.076 Uiso 1 1 calc R . .
H15C H 1.2152 0.0815 0.0883 0.076 Uiso 1 1 calc R . .
C16 C 0.9013(7) 0.1442(6) -0.0453(6) 0.0492(18) Uani 1 1 d . A .
H16A H 0.9104 0.1629 -0.1172 0.074 Uiso 1 1 calc R . .
H16B H 0.8261 0.1106 -0.0593 0.074 Uiso 1 1 calc R . .
H16C H 0.9678 0.1039 -0.0049 0.074 Uiso 1 1 calc R . .
C18 C 0.5435(13) 0.2500 0.1165(13) 0.072(4) Uani 1 2 d S . .
H18A H 0.5671 0.3036 0.1667 0.109 Uiso 0.50 1 calc PR . .
H18B H 0.5604 0.1928 0.1611 0.109 Uiso 0.50 1 calc PR . .
H18C H 0.4580 0.2535 0.0752 0.109 Uiso 0.50 1 calc PR . .
C19 C 0.5798(8) 0.1458(8) -0.0798(8) 0.082(3) Uani 1 1 d . . .
H19A H 0.6231 0.1443 -0.1344 0.122 Uiso 1 1 calc R . .
H19B H 0.4941 0.1500 -0.1197 0.122 Uiso 1 1 calc R . .
H19C H 0.5966 0.0891 -0.0344 0.122 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 0.0033 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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 Tm1 N1 140.24(15) . 4_565
N2 Tm1 N1 140.24(15) . .
N1 Tm1 N1 66.4(2) 4_565 .
N2 Tm1 C1 131.21(14) . 4_565
N1 Tm1 C1 30.57(17) 4_565 4_565
N1 Tm1 C1 86.95(18) . 4_565
N2 Tm1 C1 131.21(14) . .
N1 Tm1 C1 86.95(18) 4_565 .
N1 Tm1 C1 30.57(17) . .
C1 Tm1 C1 95.0(3) 4_565 .
N2 Tm1 C4 110.68(18) . 4_565
N1 Tm1 C4 30.78(17) 4_565 4_565
N1 Tm1 C4 84.47(17) . 4_565
C1 Tm1 C4 49.28(19) 4_565 4_565
C1 Tm1 C4 111.96(19) . 4_565
N2 Tm1 C4 110.68(18) . .
N1 Tm1 C4 84.47(17) 4_565 .
N1 Tm1 C4 30.78(17) . .
C1 Tm1 C4 111.96(19) 4_565 .
C1 Tm1 C4 49.28(19) . .
C4 Tm1 C4 88.2(3) 4_565 .
N2 Tm1 C2 102.24(14) . 4_565
N1 Tm1 C2 49.83(17) 4_565 4_565
N1 Tm1 C2 114.46(17) . 4_565
C1 Tm1 C2 29.09(19) 4_565 4_565
C1 Tm1 C2 123.46(19) . 4_565
C4 Tm1 C2 48.87(19) 4_565 4_565
C4 Tm1 C2 133.47(18) . 4_565
N2 Tm1 C2 102.24(14) . .
N1 Tm1 C2 114.46(17) 4_565 .
N1 Tm1 C2 49.83(17) . .
C1 Tm1 C2 123.46(19) 4_565 .
C1 Tm1 C2 29.09(19) . .
C4 Tm1 C2 133.47(18) 4_565 .
C4 Tm1 C2 48.87(19) . .
C2 Tm1 C2 150.3(3) 4_565 .
N2 Tm1 C3 91.22(15) . 4_565
N1 Tm1 C3 50.05(17) 4_565 4_565
N1 Tm1 C3 113.09(17) . 4_565
C1 Tm1 C3 48.65(19) 4_565 4_565
C1 Tm1 C3 136.99(19) . 4_565
C4 Tm1 C3 29.49(19) 4_565 4_565
C4 Tm1 C3 116.34(19) . 4_565
C2 Tm1 C3 29.59(19) 4_565 4_565
C2 Tm1 C3 162.82(18) . 4_565
N2 Tm1 C3 91.22(15) . .
N1 Tm1 C3 113.09(17) 4_565 .
N1 Tm1 C3 50.05(17) . .
C1 Tm1 C3 136.99(19) 4_565 .
C1 Tm1 C3 48.65(19) . .
C4 Tm1 C3 116.34(19) 4_565 .
C4 Tm1 C3 29.49(19) . .
C2 Tm1 C3 162.82(18) 4_565 .
C2 Tm1 C3 29.59(19) . .
C3 Tm1 C3 141.5(3) 4_565 .
N2 Tm1 Al3 35.7(2) . .
N1 Tm1 Al3 144.76(12) 4_565 .
N1 Tm1 Al3 144.76(12) . .
C1 Tm1 Al3 116.59(14) 4_565 .
C1 Tm1 Al3 116.59(14) . .
C4 Tm1 Al3 130.67(13) 4_565 .
C4 Tm1 Al3 130.67(13) . .
C2 Tm1 Al3 95.05(13) 4_565 .
C2 Tm1 Al3 95.05(13) . .
C3 Tm1 Al3 102.09(13) 4_565 .
C3 Tm1 Al3 102.09(13) . .
C1 N1 C4 105.7(5) . .
C1 N1 Al1 127.4(4) . .
C4 N1 Al1 125.2(4) . .
C1 N1 Tm1 76.8(3) . .
C4 N1 Tm1 77.6(3) . .
Al1 N1 Tm1 99.9(2) . .
Al2 N2 Al3 127.3(5) . .
Al2 N2 Tm1 134.2(4) . .
Al3 N2 Tm1 98.6(3) . .
C11 N3 C11 106.4(8) 4_565 .
C11 N3 Al4 125.5(4) 4_565 .
C11 N3 Al4 125.5(4) . .
C11 N3 Si1 105.3(4) 4_565 .
C11 N3 Si1 105.3(4) . .
Al4 N3 Si1 50.0(2) . .
C10 Al1 C9 107.4(6) . .
C10 Al1 N1 113.9(3) . 4_565
C9 Al1 N1 113.9(3) . 4_565
C10 Al1 N1 113.9(3) . .
C9 Al1 N1 113.9(3) . .
N1 Al1 N1 93.7(3) 4_565 .
N3 Al4 C15 112.0(3) . 4_565
N3 Al4 C15 112.0(3) . .
C15 Al4 C15 109.0(5) 4_565 .
N2 Al2 C18 107.3(6) . .
N2 Al2 C19 114.2(4) . 4_565
C18 Al2 C19 107.8(5) . 4_565
N2 Al2 C19 114.2(4) . .
C18 Al2 C19 107.8(5) . .
C19 Al2 C19 105.4(7) 4_565 .
N2 Al3 C16 111.7(3) . .
N2 Al3 C16 111.7(3) . 4_565
C16 Al3 C16 108.7(5) . 4_565
N2 Al3 Si1' 105.5(4) . .
C16 Al3 Si1' 109.6(3) . .
C16 Al3 Si1' 109.6(3) 4_565 .
N2 Al3 Si1 109.7(3) . .
C16 Al3 Si1 107.4(3) . .
C16 Al3 Si1 107.4(3) 4_565 .
Si1' Al3 Si1 4.3(3) . .
N2 Al3 Tm1 45.7(2) . .
C16 Al3 Tm1 125.5(3) . .
C16 Al3 Tm1 125.5(3) 4_565 .
Si1' Al3 Tm1 59.8(3) . .
Si1 Al3 Tm1 64.03(11) . .
N3 Si1 Al3 147.0(3) . .
C2 C1 N1 110.6(5) . .
C2 C1 C5 126.0(6) . .
N1 C1 C5 123.1(6) . .
C2 C1 Tm1 79.3(4) . .
N1 C1 Tm1 72.7(3) . .
C5 C1 Tm1 120.0(4) . .
C1 C2 C3 107.5(5) . .
C1 C2 C6 127.0(6) . .
C3 C2 C6 125.2(6) . .
C1 C2 Tm1 71.6(4) . .
C3 C2 Tm1 75.6(4) . .
C6 C2 Tm1 123.7(4) . .
C4 C3 C2 107.1(5) . .
C4 C3 C7 125.4(6) . .
C2 C3 C7 126.9(6) . .
C4 C3 Tm1 72.1(4) . .
C2 C3 Tm1 74.8(4) . .
C7 C3 Tm1 125.1(5) . .
C3 C4 N1 109.1(5) . .
C3 C4 C8 126.3(6) . .
N1 C4 C8 123.6(6) . .
C3 C4 Tm1 78.4(4) . .
N1 C4 Tm1 71.6(3) . .
C8 C4 Tm1 125.6(5) . .
N3 C11 C12 109.2(7) . .
N3 C11 C13 123.1(6) . .
C12 C11 C13 127.6(7) . .
C12 C12 C11 107.5(5) 4_565 .
C12 C12 C14 126.9(5) 4_565 .
C11 C12 C14 125.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 N2 2.134(7) .
Tm1 N1 2.631(5) 4_565
Tm1 N1 2.631(5) .
Tm1 C1 2.683(6) 4_565
Tm1 C1 2.683(6) .
Tm1 C4 2.708(6) 4_565
Tm1 C4 2.708(6) .
Tm1 C2 2.779(6) 4_565
Tm1 C2 2.779(6) .
Tm1 C3 2.789(6) 4_565
Tm1 C3 2.789(6) .
Tm1 Al3 2.947(2) .
N1 C1 1.402(8) .
N1 C4 1.419(8) .
N1 Al1 1.975(6) .
N2 Al2 1.718(7) .
N2 Al3 1.740(8) .
N3 C11 1.369(8) 4_565
N3 C11 1.369(8) .
N3 Al4 1.936(8) .
N3 Si1 2.189(9) .
Al1 C10 1.958(12) .
Al1 C9 1.967(12) .
Al1 N1 1.975(6) 4_565
Al4 C15 1.979(8) 4_565
Al4 C15 1.979(8) .
Al2 C18 1.846(14) .
Al2 C19 1.869(10) 4_565
Al2 C19 1.869(10) .
Al3 C16 1.858(7) .
Al3 C16 1.858(7) 4_565
Al3 Si1' 1.862(10) .
Al3 Si1 2.875(6) .
C1 C2 1.375(9) .
C1 C5 1.498(9) .
C2 C3 1.422(9) .
C2 C6 1.498(9) .
C3 C4 1.401(9) .
C3 C7 1.500(9) .
C4 C8 1.494(9) .
C11 C12 1.381(10) .
C11 C13 1.513(11) .
C12 C12 1.361(17) 4_565
C12 C14 1.528(11) .
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
N2 Tm1 N1 C1 89.5(4) . .
N1 Tm1 N1 C1 -128.6(3) 4_565 .
C1 Tm1 N1 C1 -105.2(4) 4_565 .
C4 Tm1 N1 C1 -154.5(4) 4_565 .
C4 Tm1 N1 C1 109.6(5) . .
C2 Tm1 N1 C1 -114.9(4) 4_565 .
C2 Tm1 N1 C1 35.0(3) . .
C3 Tm1 N1 C1 -147.3(3) 4_565 .
C3 Tm1 N1 C1 74.0(4) . .
Al3 Tm1 N1 C1 29.4(4) . .
N2 Tm1 N1 C4 -20.2(5) . .
N1 Tm1 N1 C4 121.8(3) 4_565 .
C1 Tm1 N1 C4 145.2(4) 4_565 .
C1 Tm1 N1 C4 -109.6(5) . .
C4 Tm1 N1 C4 95.8(4) 4_565 .
C2 Tm1 N1 C4 135.5(3) 4_565 .
C2 Tm1 N1 C4 -74.7(4) . .
C3 Tm1 N1 C4 103.1(4) 4_565 .
C3 Tm1 N1 C4 -35.7(3) . .
Al3 Tm1 N1 C4 -80.2(4) . .
N2 Tm1 N1 Al1 -144.2(3) . .
N1 Tm1 N1 Al1 -2.3(3) 4_565 .
C1 Tm1 N1 Al1 21.1(2) 4_565 .
C1 Tm1 N1 Al1 126.3(4) . .
C4 Tm1 N1 Al1 -28.2(2) 4_565 .
C4 Tm1 N1 Al1 -124.1(4) . .
C2 Tm1 N1 Al1 11.4(3) 4_565 .
C2 Tm1 N1 Al1 161.3(3) . .
C3 Tm1 N1 Al1 -21.0(3) 4_565 .
C3 Tm1 N1 Al1 -159.7(3) . .
Al3 Tm1 N1 Al1 155.68(14) . .
N1 Tm1 N2 Al2 -58.9(3) 4_565 .
N1 Tm1 N2 Al2 58.9(3) . .
C1 Tm1 N2 Al2 -101.5(2) 4_565 .
C1 Tm1 N2 Al2 101.5(2) . .
C4 Tm1 N2 Al2 -48.08(16) 4_565 .
C4 Tm1 N2 Al2 48.08(16) . .
C2 Tm1 N2 Al2 -98.47(14) 4_565 .
C2 Tm1 N2 Al2 98.47(14) . .
C3 Tm1 N2 Al2 -70.77(14) 4_565 .
C3 Tm1 N2 Al2 70.77(14) . .
Al3 Tm1 N2 Al2 180.0 . .
N1 Tm1 N2 Al3 121.1(3) 4_565 .
N1 Tm1 N2 Al3 -121.1(3) . .
C1 Tm1 N2 Al3 78.5(2) 4_565 .
C1 Tm1 N2 Al3 -78.5(2) . .
C4 Tm1 N2 Al3 131.92(16) 4_565 .
C4 Tm1 N2 Al3 -131.92(16) . .
C2 Tm1 N2 Al3 81.53(14) 4_565 .
C2 Tm1 N2 Al3 -81.53(14) . .
C3 Tm1 N2 Al3 109.23(14) 4_565 .
C3 Tm1 N2 Al3 -109.23(14) . .
C1 N1 Al1 C10 -158.1(6) . .
C4 N1 Al1 C10 39.4(6) . .
Tm1 N1 Al1 C10 121.1(4) . .
C1 N1 Al1 C9 -34.6(6) . .
C4 N1 Al1 C9 162.9(6) . .
Tm1 N1 Al1 C9 -115.4(4) . .
C1 N1 Al1 N1 83.6(5) . 4_565
C4 N1 Al1 N1 -78.9(5) . 4_565
Tm1 N1 Al1 N1 2.8(3) . 4_565
C11 N3 Al4 C15 38.8(8) 4_565 4_565
C11 N3 Al4 C15 -161.6(6) . 4_565
Si1 N3 Al4 C15 118.6(3) . 4_565
C11 N3 Al4 C15 161.6(6) 4_565 .
C11 N3 Al4 C15 -38.8(8) . .
Si1 N3 Al4 C15 -118.6(3) . .
Al3 N2 Al2 C18 180.0 . .
Tm1 N2 Al2 C18 0.0 . .
Al3 N2 Al2 C19 -60.7(4) . 4_565
Tm1 N2 Al2 C19 119.3(4) . 4_565
Al3 N2 Al2 C19 60.7(4) . .
Tm1 N2 Al2 C19 -119.3(4) . .
Al2 N2 Al3 C16 -61.0(3) . .
Tm1 N2 Al3 C16 119.0(3) . .
Al2 N2 Al3 C16 61.0(3) . 4_565
Tm1 N2 Al3 C16 -119.0(3) . 4_565
Al2 N2 Al3 Si1' 180.0 . .
Tm1 N2 Al3 Si1' 0.0 . .
Al2 N2 Al3 Si1 180.0 . .
Tm1 N2 Al3 Si1 0.0 . .
Al2 N2 Al3 Tm1 180.0 . .
N1 Tm1 Al3 N2 -108.3(2) 4_565 .
N1 Tm1 Al3 N2 108.3(2) . .
C1 Tm1 Al3 N2 -124.47(15) 4_565 .
C1 Tm1 Al3 N2 124.47(15) . .
C4 Tm1 Al3 N2 -66.59(18) 4_565 .
C4 Tm1 Al3 N2 66.59(18) . .
C2 Tm1 Al3 N2 -103.98(14) 4_565 .
C2 Tm1 Al3 N2 103.98(14) . .
C3 Tm1 Al3 N2 -74.89(14) 4_565 .
C3 Tm1 Al3 N2 74.88(14) . .
N2 Tm1 Al3 C16 -86.5(3) . .
N1 Tm1 Al3 C16 165.2(4) 4_565 .
N1 Tm1 Al3 C16 21.7(4) . .
C1 Tm1 Al3 C16 149.0(3) 4_565 .
C1 Tm1 Al3 C16 37.9(4) . .
C4 Tm1 Al3 C16 -153.1(3) 4_565 .
C4 Tm1 Al3 C16 -19.9(4) . .
C2 Tm1 Al3 C16 169.5(3) 4_565 .
C2 Tm1 Al3 C16 17.5(3) . .
C3 Tm1 Al3 C16 -161.4(3) 4_565 .
C3 Tm1 Al3 C16 -11.6(3) . .
N2 Tm1 Al3 C16 86.5(3) . 4_565
N1 Tm1 Al3 C16 -21.7(4) 4_565 4_565
N1 Tm1 Al3 C16 -165.2(4) . 4_565
C1 Tm1 Al3 C16 -37.9(4) 4_565 4_565
C1 Tm1 Al3 C16 -149.0(3) . 4_565
C4 Tm1 Al3 C16 19.9(4) 4_565 4_565
C4 Tm1 Al3 C16 153.1(3) . 4_565
C2 Tm1 Al3 C16 -17.5(3) 4_565 4_565
C2 Tm1 Al3 C16 -169.5(3) . 4_565
C3 Tm1 Al3 C16 11.6(3) 4_565 4_565
C3 Tm1 Al3 C16 161.4(3) . 4_565
N2 Tm1 Al3 Si1' 180.0 . .
N1 Tm1 Al3 Si1' 71.7(2) 4_565 .
N1 Tm1 Al3 Si1' -71.7(2) . .
C1 Tm1 Al3 Si1' 55.53(15) 4_565 .
C1 Tm1 Al3 Si1' -55.53(15) . .
C4 Tm1 Al3 Si1' 113.41(18) 4_565 .
C4 Tm1 Al3 Si1' -113.41(18) . .
C2 Tm1 Al3 Si1' 76.02(14) 4_565 .
C2 Tm1 Al3 Si1' -76.02(14) . .
C3 Tm1 Al3 Si1' 105.11(14) 4_565 .
C3 Tm1 Al3 Si1' -105.12(14) . .
N2 Tm1 Al3 Si1 180.0 . .
N1 Tm1 Al3 Si1 71.7(2) 4_565 .
N1 Tm1 Al3 Si1 -71.7(2) . .
C1 Tm1 Al3 Si1 55.53(15) 4_565 .
C1 Tm1 Al3 Si1 -55.53(15) . .
C4 Tm1 Al3 Si1 113.41(18) 4_565 .
C4 Tm1 Al3 Si1 -113.41(18) . .
C2 Tm1 Al3 Si1 76.02(14) 4_565 .
C2 Tm1 Al3 Si1 -76.02(14) . .
C3 Tm1 Al3 Si1 105.11(14) 4_565 .
C3 Tm1 Al3 Si1 -105.12(14) . .
C11 N3 Si1 Al3 123.9(4) 4_565 .
C11 N3 Si1 Al3 -123.9(4) . .
Al4 N3 Si1 Al3 0.0 . .
N2 Al3 Si1 N3 180.0 . .
C16 Al3 Si1 N3 58.4(3) . .
C16 Al3 Si1 N3 -58.4(3) 4_565 .
Si1' Al3 Si1 N3 180.000(2) . .
Tm1 Al3 Si1 N3 180.0 . .
C4 N1 C1 C2 1.8(7) . .
Al1 N1 C1 C2 -163.4(4) . .
Tm1 N1 C1 C2 -71.1(5) . .
C4 N1 C1 C5 -172.2(6) . .
Al1 N1 C1 C5 22.6(9) . .
Tm1 N1 C1 C5 115.0(6) . .
C4 N1 C1 Tm1 72.8(4) . .
Al1 N1 C1 Tm1 -92.4(4) . .
N2 Tm1 C1 C2 -6.1(5) . .
N1 Tm1 C1 C2 161.6(4) 4_565 .
N1 Tm1 C1 C2 115.7(5) . .
C1 Tm1 C1 C2 -168.9(3) 4_565 .
C4 Tm1 C1 C2 143.2(4) 4_565 .
C4 Tm1 C1 C2 76.2(4) . .
C2 Tm1 C1 C2 -162.5(4) 4_565 .
C3 Tm1 C1 C2 162.5(4) 4_565 .
C3 Tm1 C1 C2 36.8(4) . .
Al3 Tm1 C1 C2 -45.8(4) . .
N2 Tm1 C1 N1 -121.8(4) . .
N1 Tm1 C1 N1 45.8(3) 4_565 .
C1 Tm1 C1 N1 75.4(4) 4_565 .
C4 Tm1 C1 N1 27.5(4) 4_565 .
C4 Tm1 C1 N1 -39.5(3) . .
C2 Tm1 C1 N1 81.8(4) 4_565 .
C2 Tm1 C1 N1 -115.7(5) . .
C3 Tm1 C1 N1 46.8(5) 4_565 .
C3 Tm1 C1 N1 -78.9(4) . .
Al3 Tm1 C1 N1 -161.5(3) . .
N2 Tm1 C1 C5 119.6(5) . .
N1 Tm1 C1 C5 -72.8(5) 4_565 .
N1 Tm1 C1 C5 -118.7(6) . .
C1 Tm1 C1 C5 -43.3(6) 4_565 .
C4 Tm1 C1 C5 -91.2(5) 4_565 .
C4 Tm1 C1 C5 -158.2(6) . .
C2 Tm1 C1 C5 -36.9(6) 4_565 .
C2 Tm1 C1 C5 125.6(7) . .
C3 Tm1 C1 C5 -71.8(6) 4_565 .
C3 Tm1 C1 C5 162.4(6) . .
Al3 Tm1 C1 C5 79.8(5) . .
N1 C1 C2 C3 -0.9(7) . .
C5 C1 C2 C3 172.9(6) . .
Tm1 C1 C2 C3 -67.6(4) . .
N1 C1 C2 C6 -174.5(6) . .
C5 C1 C2 C6 -0.8(11) . .
Tm1 C1 C2 C6 118.7(6) . .
N1 C1 C2 Tm1 66.8(4) . .
C5 C1 C2 Tm1 -119.5(6) . .
N2 Tm1 C2 C1 175.3(4) . .
N1 Tm1 C2 C1 -20.3(4) 4_565 .
N1 Tm1 C2 C1 -36.8(3) . .
C1 Tm1 C2 C1 13.3(3) 4_565 .
C4 Tm1 C2 C1 -49.9(5) 4_565 .
C4 Tm1 C2 C1 -77.8(4) . .
C2 Tm1 C2 C1 30.4(7) 4_565 .
C3 Tm1 C2 C1 -43.8(8) 4_565 .
C3 Tm1 C2 C1 -114.4(5) . .
Al3 Tm1 C2 C1 139.9(4) . .
N2 Tm1 C2 C3 -70.2(4) . .
N1 Tm1 C2 C3 94.1(4) 4_565 .
N1 Tm1 C2 C3 77.6(4) . .
C1 Tm1 C2 C3 127.7(4) 4_565 .
C1 Tm1 C2 C3 114.4(5) . .
C4 Tm1 C2 C3 64.5(5) 4_565 .
C4 Tm1 C2 C3 36.6(3) . .
C2 Tm1 C2 C3 144.8(4) 4_565 .
C3 Tm1 C2 C3 70.6(8) 4_565 .
Al3 Tm1 C2 C3 -105.7(3) . .
N2 Tm1 C2 C6 52.7(6) . .
N1 Tm1 C2 C6 -143.0(5) 4_565 .
N1 Tm1 C2 C6 -159.5(6) . .
C1 Tm1 C2 C6 -109.4(5) 4_565 .
C1 Tm1 C2 C6 -122.7(7) . .
C4 Tm1 C2 C6 -172.6(5) 4_565 .
C4 Tm1 C2 C6 159.5(7) . .
C2 Tm1 C2 C6 -92.3(7) 4_565 .
C3 Tm1 C2 C6 -166.5(6) 4_565 .
C3 Tm1 C2 C6 122.9(7) . .
Al3 Tm1 C2 C6 17.2(5) . .
C1 C2 C3 C4 -0.4(7) . .
C6 C2 C3 C4 173.4(6) . .
Tm1 C2 C3 C4 -65.3(4) . .
C1 C2 C3 C7 -172.3(7) . .
C6 C2 C3 C7 1.5(11) . .
Tm1 C2 C3 C7 122.8(7) . .
C1 C2 C3 Tm1 65.0(4) . .
C6 C2 C3 Tm1 -121.3(6) . .
N2 Tm1 C3 C4 -132.9(4) . .
N1 Tm1 C3 C4 14.8(4) 4_565 .
N1 Tm1 C3 C4 37.3(3) . .
C1 Tm1 C3 C4 38.6(5) 4_565 .
C1 Tm1 C3 C4 77.9(4) . .
C4 Tm1 C3 C4 -19.0(3) 4_565 .
C2 Tm1 C3 C4 9.0(9) 4_565 .
C2 Tm1 C3 C4 114.1(5) . .
C3 Tm1 C3 C4 -39.4(6) 4_565 .
Al3 Tm1 C3 C4 -167.2(3) . .
N2 Tm1 C3 C2 113.1(4) . .
N1 Tm1 C3 C2 -99.3(4) 4_565 .
N1 Tm1 C3 C2 -76.8(4) . .
C1 Tm1 C3 C2 -75.5(4) 4_565 .
C1 Tm1 C3 C2 -36.1(4) . .
C4 Tm1 C3 C2 -133.0(4) 4_565 .
C4 Tm1 C3 C2 -114.1(5) . .
C2 Tm1 C3 C2 -105.1(8) 4_565 .
C3 Tm1 C3 C2 -153.4(3) 4_565 .
Al3 Tm1 C3 C2 78.8(4) . .
N2 Tm1 C3 C7 -11.7(6) . .
N1 Tm1 C3 C7 136.0(6) 4_565 .
N1 Tm1 C3 C7 158.5(7) . .
C1 Tm1 C3 C7 159.8(5) 4_565 .
C1 Tm1 C3 C7 -160.9(7) . .
C4 Tm1 C3 C7 102.2(6) 4_565 .
C4 Tm1 C3 C7 121.2(8) . .
C2 Tm1 C3 C7 130.2(7) 4_565 .
C2 Tm1 C3 C7 -124.8(7) . .
C3 Tm1 C3 C7 81.8(7) 4_565 .
Al3 Tm1 C3 C7 -46.0(6) . .
C2 C3 C4 N1 1.5(7) . .
C7 C3 C4 N1 173.5(6) . .
Tm1 C3 C4 N1 -65.7(4) . .
C2 C3 C4 C8 -166.8(6) . .
C7 C3 C4 C8 5.2(11) . .
Tm1 C3 C4 C8 126.0(7) . .
C2 C3 C4 Tm1 67.2(4) . .
C7 C3 C4 Tm1 -120.8(7) . .
C1 N1 C4 C3 -2.0(7) . .
Al1 N1 C4 C3 163.6(4) . .
Tm1 N1 C4 C3 70.2(5) . .
C1 N1 C4 C8 166.7(6) . .
Al1 N1 C4 C8 -27.7(9) . .
Tm1 N1 C4 C8 -121.1(6) . .
C1 N1 C4 Tm1 -72.2(4) . .
Al1 N1 C4 Tm1 93.4(4) . .
N2 Tm1 C4 C3 51.6(4) . .
N1 Tm1 C4 C3 -166.3(4) 4_565 .
N1 Tm1 C4 C3 -114.8(5) . .
C1 Tm1 C4 C3 -152.7(4) 4_565 .
C1 Tm1 C4 C3 -75.6(4) . .
C4 Tm1 C4 C3 163.0(3) 4_565 .
C2 Tm1 C4 C3 -176.3(4) 4_565 .
C2 Tm1 C4 C3 -36.8(4) . .
C3 Tm1 C4 C3 153.8(4) 4_565 .
Al3 Tm1 C4 C3 16.6(4) . .
N2 Tm1 C4 N1 166.4(3) . .
N1 Tm1 C4 N1 -51.5(3) 4_565 .
C1 Tm1 C4 N1 -37.9(4) 4_565 .
C1 Tm1 C4 N1 39.2(3) . .
C4 Tm1 C4 N1 -82.2(4) 4_565 .
C2 Tm1 C4 N1 -61.6(4) 4_565 .
C2 Tm1 C4 N1 78.0(4) . .
C3 Tm1 C4 N1 -91.4(4) 4_565 .
C3 Tm1 C4 N1 114.8(5) . .
Al3 Tm1 C4 N1 131.4(3) . .
N2 Tm1 C4 C8 -75.0(6) . .
N1 Tm1 C4 C8 67.0(5) 4_565 .
N1 Tm1 C4 C8 118.6(7) . .
C1 Tm1 C4 C8 80.7(6) 4_565 .
C1 Tm1 C4 C8 157.8(6) . .
C4 Tm1 C4 C8 36.4(6) 4_565 .
C2 Tm1 C4 C8 57.0(6) 4_565 .
C2 Tm1 C4 C8 -163.4(6) . .
C3 Tm1 C4 C8 27.2(6) 4_565 .
C3 Tm1 C4 C8 -126.6(7) . .
Al3 Tm1 C4 C8 -110.0(5) . .
C11 N3 C11 C12 3.3(10) 4_565 .
Al4 N3 C11 C12 -159.5(5) . .
Si1 N3 C11 C12 -108.1(5) . .
C11 N3 C11 C13 -177.0(5) 4_565 .
Al4 N3 C11 C13 20.2(10) . .
Si1 N3 C11 C13 71.6(8) . .
N3 C11 C12 C12 -2.1(6) . 4_565
C13 C11 C12 C12 178.2(6) . 4_565
N3 C11 C12 C14 178.5(7) . .
C13 C11 C12 C14 -1.3(12) . .
