#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:00:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178589 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/00/4070080.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_4070080
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            'C25 H50 Al3 N2 Tm'
_chemical_formula_weight         628.54
_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                 106.2230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9511(8)
_cell_length_b                   14.2462(13)
_cell_length_c                   11.7027(11)
_cell_measurement_reflns_used    1582
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.31
_cell_volume                     1432.9(2)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10763
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  0.7401
_exptl_absorpt_correction_T_min  0.7401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            pl_yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0328
_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)+(0.0573P)²+0.3964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2252
_reflns_number_total             2532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900604h_si_002.cif
_cod_data_source_block           complex2
_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_sg_symbol_H-M      P2(1)/m
_cod_database_code               4070080
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
Tm1 Tm 0.65575(3) 0.2500 0.73056(3) 0.02032(13) Uani 1 2 d S
Al1 Al 0.3376(3) 0.2500 0.4691(2) 0.0279(5) Uani 1 2 d S
Al2 Al 0.9622(2) 0.2500 0.90231(18) 0.0210(4) Uani 1 2 d S
Al3 Al 0.7209(2) 0.2500 1.04867(18) 0.0247(5) Uani 1 2 d S
N1 N 0.4577(5) 0.1483(3) 0.5681(4) 0.0256(9) Uani 1 1 d .
C1 C 0.6013(6) 0.1120(4) 0.5635(5) 0.0280(12) Uani 1 1 d .
C2 C 0.6702(6) 0.0620(3) 0.6655(5) 0.0275(12) Uani 1 1 d .
C3 C 0.5648(6) 0.0630(3) 0.7370(5) 0.0285(12) Uani 1 1 d .
C4 C 0.4362(6) 0.1150(4) 0.6758(4) 0.0260(11) Uani 1 1 d .
C5 C 0.6653(7) 0.1219(4) 0.4582(5) 0.0378(13) Uani 1 1 d .
H5A H 0.6362 0.0668 0.4066 0.057 Uiso 1 1 calc R
H5B H 0.7789 0.1268 0.4859 0.057 Uiso 1 1 calc R
H5C H 0.6224 0.1786 0.4134 0.057 Uiso 1 1 calc R
C6 C 0.8207(7) 0.0076(4) 0.6923(6) 0.0407(15) Uani 1 1 d .
H6A H 0.7996 -0.0566 0.6620 0.061 Uiso 1 1 calc R
H6B H 0.8684 0.0058 0.7785 0.061 Uiso 1 1 calc R
H6C H 0.8919 0.0382 0.6537 0.061 Uiso 1 1 calc R
C7 C 0.5854(7) 0.0105(4) 0.8511(5) 0.0399(14) Uani 1 1 d .
H7A H 0.5462 -0.0537 0.8338 0.060 Uiso 1 1 calc R
H7B H 0.5273 0.0422 0.8996 0.060 Uiso 1 1 calc R
H7C H 0.6960 0.0086 0.8948 0.060 Uiso 1 1 calc R
C8 C 0.2833(6) 0.1211(4) 0.7043(5) 0.0365(13) Uani 1 1 d .
H8A H 0.2222 0.0644 0.6757 0.055 Uiso 1 1 calc R
H8B H 0.2261 0.1764 0.6653 0.055 Uiso 1 1 calc R
H8C H 0.3017 0.1265 0.7907 0.055 Uiso 1 1 calc R
C9 C 0.3505(11) 0.2500 0.3041(7) 0.043(2) Uani 1 2 d S
H9A H 0.2887 0.3021 0.2603 0.065 Uiso 0.50 1 calc PR
H9B H 0.3101 0.1905 0.2658 0.065 Uiso 0.50 1 calc PR
H9C H 0.4593 0.2575 0.3039 0.065 Uiso 0.50 1 calc PR
C10 C 0.1137(9) 0.2500 0.4606(8) 0.040(2) Uani 1 2 d S
H10A H 0.0618 0.3021 0.4103 0.060 Uiso 0.50 1 calc PR
H10B H 0.1016 0.2573 0.5408 0.060 Uiso 0.50 1 calc PR
H10C H 0.0667 0.1905 0.4264 0.060 Uiso 0.50 1 calc PR
C11 C 0.7756(6) 0.2500 0.9204(5) 0.0241(12) Uani 1 2 d S
H11A H 0.7236 0.3055 0.8754 0.053 Uiso 0.50 1 calc PR
H11B H 0.7236 0.1945 0.8754 0.053 Uiso 0.50 1 calc PR
C12 C 0.9182(8) 0.2500 0.7375(6) 0.0245(15) Uani 1 2 d S
H12A H 1.0158 0.2500 0.7150 0.057 Uiso 1 2 calc SR
H12B H 0.8579 0.3062 0.7053 0.057 Uiso 0.50 1 calc PR
H12C H 0.8579 0.1938 0.7053 0.057 Uiso 0.50 1 calc PR
C13 C 1.0765(7) 0.1440(4) 0.9729(6) 0.0400(14) Uani 1 1 d .
H13A H 1.1759 0.1641 1.0271 0.060 Uiso 1 1 calc R
H13B H 1.0961 0.1036 0.9108 0.060 Uiso 1 1 calc R
H13C H 1.0171 0.1090 1.0176 0.060 Uiso 1 1 calc R
C14 C 0.7923(8) 0.1452(5) 1.1457(6) 0.0481(16) Uani 1 1 d .
H14A H 0.9061 0.1430 1.1670 0.072 Uiso 1 1 calc R
H14B H 0.7494 0.0879 1.1026 0.072 Uiso 1 1 calc R
H14C H 0.7585 0.1501 1.2183 0.072 Uiso 1 1 calc R
C15 C 0.5046(9) 0.2500 1.0121(8) 0.045(2) Uani 1 2 d S
H15A H 0.4631 0.3042 0.9616 0.067 Uiso 0.50 1 calc PR
H15B H 0.4732 0.2538 1.0858 0.067 Uiso 0.50 1 calc PR
H15C H 0.4637 0.1920 0.9697 0.067 Uiso 0.50 1 calc PR
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'
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
C11 Tm1 C12 76.1(2) . .
C11 Tm1 N1 140.70(12) . .
C12 Tm1 N1 119.54(16) . .
C11 Tm1 N1 140.70(12) . 4_565
C12 Tm1 N1 119.54(16) . 4_565
N1 Tm1 N1 66.55(18) . 4_565
C11 Tm1 C4 111.14(14) . .
C12 Tm1 C4 132.06(12) . .
N1 Tm1 C4 30.61(14) . .
N1 Tm1 C4 85.54(14) 4_565 .
C11 Tm1 C4 111.14(14) . 4_565
C12 Tm1 C4 132.06(12) . 4_565
N1 Tm1 C4 85.54(14) . 4_565
N1 Tm1 C4 30.61(14) 4_565 4_565
C4 Tm1 C4 91.0(2) . 4_565
C11 Tm1 C1 132.14(12) . .
C12 Tm1 C1 90.09(16) . .
N1 Tm1 C1 30.24(14) . .
N1 Tm1 C1 85.96(15) 4_565 .
C4 Tm1 C1 48.77(16) . .
C4 Tm1 C1 111.87(16) 4_565 .
C11 Tm1 C1 132.14(12) . 4_565
C12 Tm1 C1 90.09(16) . 4_565
N1 Tm1 C1 85.96(15) . 4_565
N1 Tm1 C1 30.24(14) 4_565 4_565
C4 Tm1 C1 111.87(16) . 4_565
C4 Tm1 C1 48.77(16) 4_565 4_565
C1 Tm1 C1 92.6(2) . 4_565
C11 Tm1 C3 92.11(12) . 4_565
C12 Tm1 C3 107.34(11) . 4_565
N1 Tm1 C3 113.62(14) . 4_565
N1 Tm1 C3 49.75(14) 4_565 4_565
C4 Tm1 C3 119.23(15) . 4_565
C4 Tm1 C3 29.22(15) 4_565 4_565
C1 Tm1 C3 135.56(16) . 4_565
C1 Tm1 C3 48.28(16) 4_565 4_565
C11 Tm1 C3 92.11(12) . .
C12 Tm1 C3 107.34(11) . .
N1 Tm1 C3 49.75(14) . .
N1 Tm1 C3 113.62(14) 4_565 .
C4 Tm1 C3 29.22(15) . .
C4 Tm1 C3 119.23(15) 4_565 .
C1 Tm1 C3 48.28(16) . .
C1 Tm1 C3 135.56(16) 4_565 .
C3 Tm1 C3 145.1(2) 4_565 .
C11 Tm1 C2 103.31(11) . 4_565
C12 Tm1 C2 83.48(11) . 4_565
N1 Tm1 C2 113.72(14) . 4_565
N1 Tm1 C2 49.58(14) 4_565 4_565
C4 Tm1 C2 134.79(15) . 4_565
C4 Tm1 C2 48.58(15) 4_565 4_565
C1 Tm1 C2 120.61(16) . 4_565
C1 Tm1 C2 28.92(16) 4_565 4_565
C3 Tm1 C2 29.54(16) 4_565 4_565
C3 Tm1 C2 163.07(15) . 4_565
C11 Tm1 C2 103.31(11) . .
C12 Tm1 C2 83.48(11) . .
N1 Tm1 C2 49.58(14) . .
N1 Tm1 C2 113.72(14) 4_565 .
C4 Tm1 C2 48.58(15) . .
C4 Tm1 C2 134.79(15) 4_565 .
C1 Tm1 C2 28.92(16) . .
C1 Tm1 C2 120.61(16) 4_565 .
C3 Tm1 C2 163.07(15) 4_565 .
C3 Tm1 C2 29.54(16) . .
C2 Tm1 C2 146.5(2) 4_565 .
C10 Al1 C9 106.7(4) . .
C10 Al1 N1 114.0(2) . 4_565
C9 Al1 N1 113.9(2) . 4_565
C10 Al1 N1 114.0(2) . .
C9 Al1 N1 113.9(2) . .
N1 Al1 N1 94.4(3) 4_565 .
C11 Al2 C12 101.2(3) . .
C11 Al2 C13 111.7(2) . 4_565
C12 Al2 C13 112.8(2) . 4_565
C11 Al2 C13 111.7(2) . .
C12 Al2 C13 112.8(2) . .
C13 Al2 C13 106.8(4) 4_565 .
C11 Al2 Tm1 48.2(2) . .
C12 Al2 Tm1 53.0(2) . .
C13 Al2 Tm1 126.51(19) 4_565 .
C13 Al2 Tm1 126.5(2) . .
C11 Al3 C15 109.5(3) . .
C11 Al3 C14 113.6(2) . 4_565
C15 Al3 C14 107.2(3) . 4_565
C11 Al3 C14 113.6(2) . .
C15 Al3 C14 107.2(3) . .
C14 Al3 C14 105.4(4) 4_565 .
C1 N1 C4 105.5(4) . .
C1 N1 Al1 127.1(3) . .
C4 N1 Al1 125.7(3) . .
C1 N1 Tm1 78.0(3) . .
C4 N1 Tm1 76.9(3) . .
Al1 N1 Tm1 99.55(17) . .
C2 C1 N1 110.6(4) . .
C2 C1 C5 125.2(5) . .
N1 C1 C5 124.1(5) . .
C2 C1 Tm1 78.7(3) . .
N1 C1 Tm1 71.8(3) . .
C5 C1 Tm1 119.3(4) . .
C1 C2 C3 107.0(4) . .
C1 C2 C6 127.1(5) . .
C3 C2 C6 125.6(5) . .
C1 C2 Tm1 72.4(3) . .
C3 C2 Tm1 75.0(3) . .
C6 C2 Tm1 122.8(3) . .
C4 C3 C2 107.0(5) . .
C4 C3 C7 127.2(5) . .
C2 C3 C7 125.6(5) . .
C4 C3 Tm1 71.5(3) . .
C2 C3 Tm1 75.4(3) . .
C7 C3 Tm1 122.4(4) . .
C3 C4 N1 109.9(4) . .
C3 C4 C8 126.4(5) . .
N1 C4 C8 122.8(4) . .
C3 C4 Tm1 79.3(3) . .
N1 C4 Tm1 72.5(3) . .
C8 C4 Tm1 123.8(4) . .
Al3 C11 Al2 128.9(4) . .
Al3 C11 Tm1 135.8(3) . .
Al2 C11 Tm1 95.3(3) . .
Al2 C12 Tm1 87.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 C11 2.180(6) .
Tm1 C12 2.328(7) .
Tm1 N1 2.640(4) .
Tm1 N1 2.640(4) 4_565
Tm1 C4 2.696(5) .
Tm1 C4 2.696(5) 4_565
Tm1 C1 2.718(5) .
Tm1 C1 2.718(5) 4_565
Tm1 C3 2.793(5) 4_565
Tm1 C3 2.793(5) .
Tm1 C2 2.797(5) 4_565
Tm1 C2 2.797(5) .
Al1 C10 1.979(8) .
Al1 C9 1.966(9) .
Al1 N1 1.975(4) 4_565
Al1 N1 1.975(4) .
Al2 C11 1.741(6) .
Al2 C12 1.858(8) .
Al2 C13 1.881(6) 4_565
Al2 C13 1.881(6) .
Al3 C11 1.704(6) .
Al3 C15 1.863(8) .
Al3 C14 1.876(6) 4_565
Al3 C14 1.876(6) .
N1 C1 1.400(6) .
N1 C4 1.410(7) .
C1 C2 1.379(8) .
C1 C5 1.504(7) .
C2 C3 1.425(8) .
C2 C6 1.509(7) .
C3 C4 1.388(7) .
C3 C7 1.497(8) .
C4 C8 1.499(7) .
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
C12 Tm1 Al2 C11 180.000(2) . .
N1 Tm1 Al2 C11 -110.61(16) . .
N1 Tm1 Al2 C11 110.61(16) 4_565 .
C4 Tm1 Al2 C11 -69.40(15) . .
C4 Tm1 Al2 C11 69.40(15) 4_565 .
C1 Tm1 Al2 C11 -126.32(12) . .
C1 Tm1 Al2 C11 126.32(12) 4_565 .
C3 Tm1 Al2 C11 77.16(12) 4_565 .
C3 Tm1 Al2 C11 -77.16(12) . .
C2 Tm1 Al2 C11 106.12(11) 4_565 .
C2 Tm1 Al2 C11 -106.12(11) . .
C11 Tm1 Al2 C12 180.000(2) . .
N1 Tm1 Al2 C12 69.39(16) . .
N1 Tm1 Al2 C12 -69.39(16) 4_565 .
C4 Tm1 Al2 C12 110.60(15) . .
C4 Tm1 Al2 C12 -110.60(15) 4_565 .
C1 Tm1 Al2 C12 53.68(12) . .
C1 Tm1 Al2 C12 -53.68(12) 4_565 .
C3 Tm1 Al2 C12 -102.84(12) 4_565 .
C3 Tm1 Al2 C12 102.84(12) . .
C2 Tm1 Al2 C12 -73.88(11) 4_565 .
C2 Tm1 Al2 C12 73.88(11) . .
C11 Tm1 Al2 C13 -87.4(3) . 4_565
C12 Tm1 Al2 C13 92.6(3) . 4_565
N1 Tm1 Al2 C13 162.0(3) . 4_565
N1 Tm1 Al2 C13 23.2(3) 4_565 4_565
C4 Tm1 Al2 C13 -156.8(3) . 4_565
C4 Tm1 Al2 C13 -18.0(3) 4_565 4_565
C1 Tm1 Al2 C13 146.3(3) . 4_565
C1 Tm1 Al2 C13 38.9(3) 4_565 4_565
C3 Tm1 Al2 C13 -10.2(3) 4_565 4_565
C3 Tm1 Al2 C13 -164.6(3) . 4_565
C2 Tm1 Al2 C13 18.7(3) 4_565 4_565
C2 Tm1 Al2 C13 166.5(3) . 4_565
C11 Tm1 Al2 C13 87.4(3) . .
C12 Tm1 Al2 C13 -92.6(3) . .
N1 Tm1 Al2 C13 -23.2(3) . .
N1 Tm1 Al2 C13 -162.0(3) 4_565 .
C4 Tm1 Al2 C13 18.0(3) . .
C4 Tm1 Al2 C13 156.8(3) 4_565 .
C1 Tm1 Al2 C13 -38.9(3) . .
C1 Tm1 Al2 C13 -146.3(3) 4_565 .
C3 Tm1 Al2 C13 164.6(3) 4_565 .
C3 Tm1 Al2 C13 10.2(3) . .
C2 Tm1 Al2 C13 -166.5(3) 4_565 .
C2 Tm1 Al2 C13 -18.7(3) . .
C10 Al1 N1 C1 159.0(4) . .
C9 Al1 N1 C1 36.3(5) . .
N1 Al1 N1 C1 -82.2(4) 4_565 .
C10 Al1 N1 C4 -38.3(5) . .
C9 Al1 N1 C4 -161.0(4) . .
N1 Al1 N1 C4 80.5(4) 4_565 .
C10 Al1 N1 Tm1 -118.9(3) . .
C9 Al1 N1 Tm1 118.3(3) . .
N1 Al1 N1 Tm1 -0.2(3) 4_565 .
C11 Tm1 N1 C1 -90.4(3) . .
C12 Tm1 N1 C1 14.4(3) . .
N1 Tm1 N1 C1 126.3(3) 4_565 .
C4 Tm1 N1 C1 -109.2(4) . .
C4 Tm1 N1 C1 151.1(3) 4_565 .
C1 Tm1 N1 C1 102.2(3) 4_565 .
C3 Tm1 N1 C1 142.9(3) 4_565 .
C3 Tm1 N1 C1 -73.8(3) . .
C2 Tm1 N1 C1 110.5(3) 4_565 .
C2 Tm1 N1 C1 -34.7(3) . .
C11 Tm1 N1 C4 18.8(4) . .
C12 Tm1 N1 C4 123.7(3) . .
N1 Tm1 N1 C4 -124.5(3) 4_565 .
C4 Tm1 N1 C4 -99.6(3) 4_565 .
C1 Tm1 N1 C4 109.2(4) . .
C1 Tm1 N1 C4 -148.5(3) 4_565 .
C3 Tm1 N1 C4 -107.9(3) 4_565 .
C3 Tm1 N1 C4 35.4(3) . .
C2 Tm1 N1 C4 -140.2(3) 4_565 .
C2 Tm1 N1 C4 74.5(3) . .
C11 Tm1 N1 Al1 143.4(2) . .
C12 Tm1 N1 Al1 -111.70(19) . .
N1 Tm1 N1 Al1 0.1(2) 4_565 .
C4 Tm1 N1 Al1 124.6(3) . .
C4 Tm1 N1 Al1 25.02(19) 4_565 .
C1 Tm1 N1 Al1 -126.1(3) . .
C1 Tm1 N1 Al1 -23.90(18) 4_565 .
C3 Tm1 N1 Al1 16.7(2) 4_565 .
C3 Tm1 N1 Al1 160.1(3) . .
C2 Tm1 N1 Al1 -15.6(2) 4_565 .
C2 Tm1 N1 Al1 -160.9(3) . .
C4 N1 C1 C2 -2.6(5) . .
Al1 N1 C1 C2 162.9(3) . .
Tm1 N1 C1 C2 69.9(4) . .
C4 N1 C1 C5 173.9(5) . .
Al1 N1 C1 C5 -20.6(7) . .
Tm1 N1 C1 C5 -113.5(5) . .
C4 N1 C1 Tm1 -72.6(3) . .
Al1 N1 C1 Tm1 92.9(3) . .
C11 Tm1 C1 C2 5.1(4) . .
C12 Tm1 C1 C2 76.3(3) . .
N1 Tm1 C1 C2 -116.3(4) . .
N1 Tm1 C1 C2 -164.1(3) 4_565 .
C4 Tm1 C1 C2 -76.5(3) . .
C4 Tm1 C1 C2 -147.5(3) 4_565 .
C1 Tm1 C1 C2 166.3(2) 4_565 .
C3 Tm1 C1 C2 -168.5(3) 4_565 .
C3 Tm1 C1 C2 -37.2(3) . .
C2 Tm1 C1 C2 158.7(4) 4_565 .
C11 Tm1 C1 N1 121.3(3) . .
C12 Tm1 C1 N1 -167.5(3) . .
N1 Tm1 C1 N1 -47.9(3) 4_565 .
C4 Tm1 C1 N1 39.7(3) . .
C4 Tm1 C1 N1 -31.2(3) 4_565 .
C1 Tm1 C1 N1 -77.4(3) 4_565 .
C3 Tm1 C1 N1 -52.2(4) 4_565 .
C3 Tm1 C1 N1 79.1(3) . .
C2 Tm1 C1 N1 -85.0(3) 4_565 .
C2 Tm1 C1 N1 116.3(4) . .
C11 Tm1 C1 C5 -119.2(4) . .
C12 Tm1 C1 C5 -48.0(4) . .
N1 Tm1 C1 C5 119.5(5) . .
N1 Tm1 C1 C5 71.6(4) 4_565 .
C4 Tm1 C1 C5 159.2(5) . .
C4 Tm1 C1 C5 88.3(4) 4_565 .
C1 Tm1 C1 C5 42.1(5) 4_565 .
C3 Tm1 C1 C5 67.3(5) 4_565 .
C3 Tm1 C1 C5 -161.4(5) . .
C2 Tm1 C1 C5 34.5(5) 4_565 .
C2 Tm1 C1 C5 -124.2(5) . .
N1 C1 C2 C3 2.1(6) . .
C5 C1 C2 C3 -174.4(5) . .
Tm1 C1 C2 C3 67.6(3) . .
N1 C1 C2 C6 176.3(5) . .
C5 C1 C2 C6 -0.2(9) . .
Tm1 C1 C2 C6 -118.2(5) . .
N1 C1 C2 Tm1 -65.5(3) . .
C5 C1 C2 Tm1 118.0(5) . .
C11 Tm1 C2 C1 -176.1(3) . .
C12 Tm1 C2 C1 -102.1(3) . .
N1 Tm1 C2 C1 36.4(3) . .
N1 Tm1 C2 C1 17.3(3) 4_565 .
C4 Tm1 C2 C1 77.3(3) . .
C4 Tm1 C2 C1 44.6(4) 4_565 .
C1 Tm1 C2 C1 -15.9(3) 4_565 .
C3 Tm1 C2 C1 28.7(7) 4_565 .
C3 Tm1 C2 C1 113.8(4) . .
C2 Tm1 C2 C1 -34.4(5) 4_565 .
C11 Tm1 C2 C3 70.1(3) . .
C12 Tm1 C2 C3 144.1(3) . .
N1 Tm1 C2 C3 -77.4(3) . .
N1 Tm1 C2 C3 -96.4(3) 4_565 .
C4 Tm1 C2 C3 -36.5(3) . .
C4 Tm1 C2 C3 -69.1(4) 4_565 .
C1 Tm1 C2 C3 -113.8(4) . .
C1 Tm1 C2 C3 -129.7(3) 4_565 .
C3 Tm1 C2 C3 -85.0(6) 4_565 .
C2 Tm1 C2 C3 -148.2(3) 4_565 .
C11 Tm1 C2 C6 -52.9(5) . .
C12 Tm1 C2 C6 21.1(5) . .
N1 Tm1 C2 C6 159.6(5) . .
N1 Tm1 C2 C6 140.5(4) 4_565 .
C4 Tm1 C2 C6 -159.5(5) . .
C4 Tm1 C2 C6 167.8(4) 4_565 .
C1 Tm1 C2 C6 123.2(6) . .
C1 Tm1 C2 C6 107.3(5) 4_565 .
C3 Tm1 C2 C6 151.9(5) 4_565 .
C3 Tm1 C2 C6 -123.0(6) . .
C2 Tm1 C2 C6 88.8(6) 4_565 .
C1 C2 C3 C4 -0.8(6) . .
C6 C2 C3 C4 -175.1(5) . .
Tm1 C2 C3 C4 65.0(3) . .
C1 C2 C3 C7 174.5(5) . .
C6 C2 C3 C7 0.2(8) . .
Tm1 C2 C3 C7 -119.7(5) . .
C1 C2 C3 Tm1 -65.8(4) . .
C6 C2 C3 Tm1 119.9(5) . .
C11 Tm1 C3 C4 132.3(3) . .
C12 Tm1 C3 C4 -151.6(3) . .
N1 Tm1 C3 C4 -37.2(3) . .
N1 Tm1 C3 C4 -17.1(4) 4_565 .
C4 Tm1 C3 C4 16.6(3) 4_565 .
C1 Tm1 C3 C4 -77.6(3) . .
C1 Tm1 C3 C4 -42.9(4) 4_565 .
C3 Tm1 C3 C4 35.6(6) 4_565 .
C2 Tm1 C3 C4 -23.5(7) 4_565 .
C2 Tm1 C3 C4 -114.0(5) . .
C11 Tm1 C3 C2 -113.7(3) . .
C12 Tm1 C3 C2 -37.6(4) . .
N1 Tm1 C3 C2 76.7(3) . .
N1 Tm1 C3 C2 96.8(3) 4_565 .
C4 Tm1 C3 C2 114.0(5) . .
C4 Tm1 C3 C2 130.5(3) 4_565 .
C1 Tm1 C3 C2 36.4(3) . .
C1 Tm1 C3 C2 71.1(4) 4_565 .
C3 Tm1 C3 C2 149.6(3) 4_565 .
C2 Tm1 C3 C2 90.5(6) 4_565 .
C11 Tm1 C3 C7 9.5(5) . .
C12 Tm1 C3 C7 85.6(5) . .
N1 Tm1 C3 C7 -160.1(5) . .
N1 Tm1 C3 C7 -140.0(4) 4_565 .
C4 Tm1 C3 C7 -122.9(6) . .
C4 Tm1 C3 C7 -106.3(4) 4_565 .
C1 Tm1 C3 C7 159.5(5) . .
C1 Tm1 C3 C7 -165.7(4) 4_565 .
C3 Tm1 C3 C7 -87.3(5) 4_565 .
C2 Tm1 C3 C7 -146.3(5) 4_565 .
C2 Tm1 C3 C7 123.2(6) . .
C2 C3 C4 N1 -0.9(6) . .
C7 C3 C4 N1 -176.0(5) . .
Tm1 C3 C4 N1 66.8(3) . .
C2 C3 C4 C8 168.1(5) . .
C7 C3 C4 C8 -7.1(9) . .
Tm1 C3 C4 C8 -124.3(5) . .
C2 C3 C4 Tm1 -67.7(3) . .
C7 C3 C4 Tm1 117.1(5) . .
C1 N1 C4 C3 2.1(5) . .
Al1 N1 C4 C3 -163.7(3) . .
Tm1 N1 C4 C3 -71.2(4) . .
C1 N1 C4 C8 -167.3(5) . .
Al1 N1 C4 C8 26.9(7) . .
Tm1 N1 C4 C8 119.4(5) . .
C1 N1 C4 Tm1 73.3(3) . .
Al1 N1 C4 Tm1 -92.4(3) . .
C11 Tm1 C4 C3 -52.4(4) . .
C12 Tm1 C4 C3 37.7(4) . .
N1 Tm1 C4 C3 115.0(4) . .
N1 Tm1 C4 C3 164.3(3) 4_565 .
C4 Tm1 C4 C3 -165.6(3) 4_565 .
C1 Tm1 C4 C3 75.8(4) . .
C1 Tm1 C4 C3 149.1(3) 4_565 .
C3 Tm1 C4 C3 -157.5(4) 4_565 .
C2 Tm1 C4 C3 170.6(3) 4_565 .
C2 Tm1 C4 C3 36.9(3) . .
C11 Tm1 C4 N1 -167.4(3) . .
C12 Tm1 C4 N1 -77.2(4) . .
N1 Tm1 C4 N1 49.3(3) 4_565 .
C4 Tm1 C4 N1 79.5(3) 4_565 .
C1 Tm1 C4 N1 -39.2(3) . .
C1 Tm1 C4 N1 34.1(3) 4_565 .
C3 Tm1 C4 N1 87.5(3) 4_565 .
C3 Tm1 C4 N1 -115.0(4) . .
C2 Tm1 C4 N1 55.6(4) 4_565 .
C2 Tm1 C4 N1 -78.0(3) . .
C11 Tm1 C4 C8 74.5(4) . .
C12 Tm1 C4 C8 164.6(4) . .
N1 Tm1 C4 C8 -118.2(5) . .
N1 Tm1 C4 C8 -68.8(4) 4_565 .
C4 Tm1 C4 C8 -38.7(5) 4_565 .
C1 Tm1 C4 C8 -157.4(5) . .
C1 Tm1 C4 C8 -84.0(4) 4_565 .
C3 Tm1 C4 C8 -30.7(5) 4_565 .
C3 Tm1 C4 C8 126.9(6) . .
C2 Tm1 C4 C8 -62.6(5) 4_565 .
C2 Tm1 C4 C8 163.8(5) . .
C15 Al3 C11 Al2 180.000(1) . .
C14 Al3 C11 Al2 60.2(3) 4_565 .
C14 Al3 C11 Al2 -60.2(3) . .
C15 Al3 C11 Tm1 0.000(2) . .
C14 Al3 C11 Tm1 -119.8(3) 4_565 .
C14 Al3 C11 Tm1 119.8(3) . .
C12 Al2 C11 Al3 180.000(1) . .
C13 Al2 C11 Al3 -59.8(2) 4_565 .
C13 Al2 C11 Al3 59.8(2) . .
Tm1 Al2 C11 Al3 180.000(2) . .
C12 Al2 C11 Tm1 0.0 . .
C13 Al2 C11 Tm1 120.2(2) 4_565 .
C13 Al2 C11 Tm1 -120.2(2) . .
C12 Tm1 C11 Al3 180.000(1) . .
N1 Tm1 C11 Al3 -60.0(2) . .
N1 Tm1 C11 Al3 60.0(2) 4_565 .
C4 Tm1 C11 Al3 -49.89(12) . .
C4 Tm1 C11 Al3 49.89(12) 4_565 .
C1 Tm1 C11 Al3 -102.81(19) . .
C1 Tm1 C11 Al3 102.81(19) 4_565 .
C3 Tm1 C11 Al3 72.66(11) 4_565 .
C3 Tm1 C11 Al3 -72.66(11) . .
C2 Tm1 C11 Al3 100.30(11) 4_565 .
C2 Tm1 C11 Al3 -100.30(11) . .
C12 Tm1 C11 Al2 0.0 . .
N1 Tm1 C11 Al2 120.0(2) . .
N1 Tm1 C11 Al2 -120.0(2) 4_565 .
C4 Tm1 C11 Al2 130.11(12) . .
C4 Tm1 C11 Al2 -130.11(12) 4_565 .
C1 Tm1 C11 Al2 77.19(19) . .
C1 Tm1 C11 Al2 -77.19(19) 4_565 .
C3 Tm1 C11 Al2 -107.34(11) 4_565 .
C3 Tm1 C11 Al2 107.34(11) . .
C2 Tm1 C11 Al2 -79.70(11) 4_565 .
C2 Tm1 C11 Al2 79.70(11) . .
C11 Al2 C12 Tm1 0.0 . .
C13 Al2 C12 Tm1 -119.4(2) 4_565 .
C13 Al2 C12 Tm1 119.4(2) . .
C11 Tm1 C12 Al2 0.0 . .
N1 Tm1 C12 Al2 -140.90(12) . .
N1 Tm1 C12 Al2 140.90(12) 4_565 .
C4 Tm1 C12 Al2 -106.1(2) . .
C4 Tm1 C12 Al2 106.1(2) 4_565 .
C1 Tm1 C12 Al2 -133.70(12) . .
C1 Tm1 C12 Al2 133.70(12) 4_565 .
C3 Tm1 C12 Al2 87.85(13) 4_565 .
C3 Tm1 C12 Al2 -87.85(13) . .
C2 Tm1 C12 Al2 105.48(12) 4_565 .
C2 Tm1 C12 Al2 -105.48(12) . .
