#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:56:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179871 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/67/7016712.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_7016712
loop_
_publ_author_name
'Zhou, Shuangliu'
'Wu, Shihong'
'Zhu, Hong'
'Wang, Shaowu'
'Zhu, Xiancui'
'Zhang, Lijun'
'Yang, Gaosheng'
'Cui, Daohui'
'Wang, Hengyu'
_publ_section_title
;
 Synthesis, structure and catalytic activity of alkali metal-free
 bent-sandwiched lanthanide amido complexes with calix[4]-pyrrolyl
 ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9447
_journal_page_last               9453
_journal_paper_doi               10.1039/c1dt10622h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C40 H68 N6 Nd2 Si4'
_chemical_formula_weight         1033.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                 106.2000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2452(11)
_cell_length_b                   13.0806(9)
_cell_length_c                   23.1275(16)
_cell_measurement_temperature    293(2)
_cell_volume                     4719.4(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20017
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.310
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.487
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+5.7679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                4880
_reflns_number_total             5442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10622h.txt
_cod_data_source_block           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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7016712
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
Nd1 Nd 0.036474(8) 0.701837(9) 0.186288(6) 0.03443(5) Uani 1 1 d .
Si1 Si 0.04491(7) 0.79252(7) 0.04552(5) 0.0644(3) Uani 1 1 d .
Si2 Si 0.17196(6) 0.63173(7) 0.09974(4) 0.0564(2) Uani 1 1 d .
N3 N 0.08720(16) 0.70698(17) 0.10214(11) 0.0467(5) Uani 1 1 d .
N1 N 0.08873(13) 0.81602(15) 0.29147(10) 0.0395(5) Uani 1 1 d .
C16 C 0.1187(4) 0.9027(4) 0.0439(3) 0.140(3) Uani 1 1 d .
H16A H 0.1054 0.9588 0.0665 0.210 Uiso 1 1 calc R
H16B H 0.1112 0.9237 0.0029 0.210 Uiso 1 1 calc R
H16C H 0.1770 0.8819 0.0613 0.210 Uiso 1 1 calc R
C17 C 0.0157(4) 0.7402(5) -0.0319(2) 0.124(2) Uani 1 1 d .
H17A H 0.0666 0.7185 -0.0418 0.186 Uiso 1 1 calc R
H17B H -0.0126 0.7920 -0.0598 0.186 Uiso 1 1 calc R
H17C H -0.0220 0.6829 -0.0344 0.186 Uiso 1 1 calc R
C18 C -0.0551(4) 0.8471(5) 0.0567(3) 0.130(2) Uani 1 1 d .
H18A H -0.0948 0.7930 0.0572 0.196 Uiso 1 1 calc R
H18B H -0.0803 0.8935 0.0244 0.196 Uiso 1 1 calc R
H18C H -0.0420 0.8832 0.0943 0.196 Uiso 1 1 calc R
C19 C 0.1531(5) 0.5470(5) 0.0332(2) 0.147(3) Uani 1 1 d .
H19A H 0.1013 0.5088 0.0289 0.221 Uiso 1 1 calc R
H19B H 0.2005 0.5007 0.0384 0.221 Uiso 1 1 calc R
H19C H 0.1478 0.5876 -0.0023 0.221 Uiso 1 1 calc R
C20 C 0.2706(3) 0.7061(5) 0.1009(4) 0.136(3) Uani 1 1 d .
H20A H 0.2590 0.7503 0.0664 0.204 Uiso 1 1 calc R
H20B H 0.3160 0.6598 0.0998 0.204 Uiso 1 1 calc R
H20C H 0.2875 0.7463 0.1370 0.204 Uiso 1 1 calc R
C21 C 0.1992(3) 0.5465(3) 0.16617(19) 0.0888(13) Uani 1 1 d .
H21A H 0.2090 0.5867 0.2022 0.133 Uiso 1 1 calc R
H21B H 0.2500 0.5084 0.1670 0.133 Uiso 1 1 calc R
H21C H 0.1526 0.5001 0.1639 0.133 Uiso 1 1 calc R
C1 C 0.07283(17) 0.89426(19) 0.24942(13) 0.0466(6) Uani 1 1 d .
C2 C 0.13336(19) 0.8949(2) 0.21810(15) 0.0550(7) Uani 1 1 d .
H2 H 0.1343 0.9374 0.1861 0.066 Uiso 1 1 calc R
C3 C 0.19432(19) 0.8179(2) 0.24426(15) 0.0515(7) Uani 1 1 d .
H3 H 0.2430 0.8002 0.2328 0.062 Uiso 1 1 calc R
C4 C 0.16658(16) 0.77487(19) 0.28998(13) 0.0411(5) Uani 1 1 d .
C11 C 0.0000 0.9647(3) 0.2500 0.0583(11) Uani 1 2 d S
C12 C -0.0258(3) 1.0332(3) 0.1939(2) 0.0870(13) Uani 1 1 d .
H12A H -0.0417 0.9912 0.1584 0.130 Uiso 1 1 calc R
H12B H 0.0218 1.0758 0.1926 0.130 Uiso 1 1 calc R
H12C H -0.0735 1.0753 0.1955 0.130 Uiso 1 1 calc R
N2 N 0.09100(12) 0.58840(15) 0.28680(9) 0.0363(4) Uani 1 1 d .
C5 C 0.20801(17) 0.70189(19) 0.33982(13) 0.0446(6) Uani 1 1 d .
C6 C 0.13744(16) 0.62840(19) 0.34157(12) 0.0407(5) Uani 1 1 d .
C14 C 0.28264(19) 0.6431(3) 0.32756(17) 0.0636(8) Uani 1 1 d .
H14A H 0.3074 0.5986 0.3609 0.095 Uiso 1 1 calc R
H14B H 0.3253 0.6905 0.3226 0.095 Uiso 1 1 calc R
H14C H 0.2622 0.6033 0.2915 0.095 Uiso 1 1 calc R
C13 C 0.2429(2) 0.7613(3) 0.39861(15) 0.0648(9) Uani 1 1 d .
H13A H 0.1984 0.8039 0.4055 0.097 Uiso 1 1 calc R
H13B H 0.2901 0.8033 0.3957 0.097 Uiso 1 1 calc R
H13C H 0.2620 0.7142 0.4314 0.097 Uiso 1 1 calc R
C10 C 0.0000 0.4395(3) 0.2500 0.0415(8) Uani 1 2 d S
C9 C 0.04323(16) 0.50948(18) 0.30093(12) 0.0390(5) Uani 1 1 d .
C8 C 0.05237(19) 0.5072(2) 0.36182(13) 0.0511(7) Uani 1 1 d .
H8 H 0.0243 0.4638 0.3819 0.061 Uiso 1 1 calc R
C7 C 0.1132(2) 0.5842(2) 0.38807(13) 0.0530(7) Uani 1 1 d .
H7 H 0.1327 0.6011 0.4287 0.064 Uiso 1 1 calc R
C15 C 0.0673(2) 0.3702(2) 0.23440(16) 0.0577(8) Uani 1 1 d .
H15A H 0.1119 0.4117 0.2267 0.087 Uiso 1 1 calc R
H15B H 0.0406 0.3307 0.1992 0.087 Uiso 1 1 calc R
H15C H 0.0914 0.3251 0.2675 0.087 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
N3 Nd1 N1 127.63(8) . 2
N3 Nd1 N2 129.30(7) . .
N1 Nd1 N2 103.03(6) 2 .
N3 Nd1 N2 132.16(7) . 2
N1 Nd1 N2 66.38(6) 2 2
N2 Nd1 N2 66.11(8) . 2
N3 Nd1 N1 128.81(8) . .
N1 Nd1 N1 66.18(8) 2 .
N2 Nd1 N1 66.01(6) . .
N2 Nd1 N1 99.03(6) 2 .
N3 Nd1 C4 109.84(8) . .
N1 Nd1 C4 94.31(7) 2 .
N2 Nd1 C4 58.37(7) . .
N2 Nd1 C4 114.42(7) 2 .
N1 Nd1 C4 28.23(7) . .
N3 Nd1 C6 112.23(8) . 2
N1 Nd1 C6 58.71(7) 2 2
N2 Nd1 C6 94.31(7) . 2
N2 Nd1 C6 28.30(7) 2 2
N1 Nd1 C6 114.58(7) . 2
C4 Nd1 C6 137.93(8) . 2
N3 Nd1 C9 112.76(8) . 2
N1 Nd1 C9 94.58(7) 2 2
N2 Nd1 C9 58.61(7) . 2
N2 Nd1 C9 28.31(6) 2 2
N1 Nd1 C9 114.57(7) . 2
C4 Nd1 C9 116.76(7) . 2
C6 Nd1 C9 44.89(7) 2 2
N3 Nd1 C1 109.21(8) . .
N1 Nd1 C1 58.49(7) 2 .
N2 Nd1 C1 94.14(7) . .
N2 Nd1 C1 114.57(7) 2 .
N1 Nd1 C1 28.23(7) . .
C4 Nd1 C1 44.85(7) . .
C6 Nd1 C1 116.94(8) 2 .
C9 Nd1 C1 138.03(8) 2 .
N3 Nd1 C2 83.96(9) . .
N1 Nd1 C2 81.74(8) 2 .
N2 Nd1 C2 103.41(7) . .
N2 Nd1 C2 141.68(8) 2 .
N1 Nd1 C2 46.51(8) . .
C4 Nd1 C2 45.10(8) . .
C6 Nd1 C2 139.51(8) 2 .
C9 Nd1 C2 160.53(8) 2 .
C1 Nd1 C2 27.16(8) . .
N3 Nd1 C3 84.22(9) . .
N1 Nd1 C3 103.57(8) 2 .
N2 Nd1 C3 81.77(7) . .
N2 Nd1 C3 141.67(8) 2 .
N1 Nd1 C3 46.61(8) . .
C4 Nd1 C3 27.29(8) . .
C6 Nd1 C3 160.69(8) 2 .
C9 Nd1 C3 139.34(8) 2 .
C1 Nd1 C3 45.13(8) . .
C2 Nd1 C3 27.84(8) . .
N3 Nd1 C7 87.40(9) . 2
N1 Nd1 C7 81.85(8) 2 2
N2 Nd1 C7 103.43(7) . 2
N2 Nd1 C7 46.34(7) 2 2
N1 Nd1 C7 141.51(8) . 2
C4 Nd1 C7 160.24(8) . 2
C6 Nd1 C7 26.98(8) 2 2
C9 Nd1 C7 44.91(8) 2 2
C1 Nd1 C7 139.45(8) . 2
C2 Nd1 C7 151.05(8) . 2
C3 Nd1 C7 171.61(9) . 2
N3 Si1 C17 116.0(2) . .
N3 Si1 C18 108.91(17) . .
C17 Si1 C18 106.2(3) . .
N3 Si1 C16 113.2(2) . .
C17 Si1 C16 104.9(3) . .
C18 Si1 C16 107.1(3) . .
N3 Si2 C21 109.20(15) . .
N3 Si2 C19 115.1(2) . .
C21 Si2 C19 106.0(3) . .
N3 Si2 C20 113.3(2) . .
C21 Si2 C20 107.3(3) . .
C19 Si2 C20 105.4(4) . .
Si2 N3 Si1 120.46(14) . .
Si2 N3 Nd1 119.35(12) . .
Si1 N3 Nd1 120.02(13) . .
C4 N1 C1 105.2(2) . .
C4 N1 Nd1 122.32(15) . 2
C1 N1 Nd1 122.84(16) . 2
C4 N1 Nd1 80.04(14) . .
C1 N1 Nd1 80.26(15) . .
Nd1 N1 Nd1 78.82(5) 2 .
Si1 C16 H16A 109.5 . .
Si1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Si1 C17 H17A 109.5 . .
Si1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si1 C18 H18A 109.5 . .
Si1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si2 C19 H19A 109.5 . .
Si2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Si2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Si2 C20 H20A 109.5 . .
Si2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Si2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si2 C21 H21A 109.5 . .
Si2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C2 C1 N1 110.7(2) . .
C2 C1 C11 133.0(2) . .
N1 C1 C11 116.1(2) . .
C2 C1 Nd1 79.32(17) . .
N1 C1 Nd1 71.51(14) . .
C11 C1 Nd1 119.25(16) . .
C1 C2 C3 106.6(3) . .
C1 C2 Nd1 73.52(15) . .
C3 C2 Nd1 76.13(16) . .
C1 C2 H2 126.7 . .
C3 C2 H2 126.7 . .
Nd1 C2 H2 116.0 . .
C4 C3 C2 106.1(3) . .
C4 C3 Nd1 73.19(15) . .
C2 C3 Nd1 76.03(16) . .
C4 C3 H3 127.0 . .
C2 C3 H3 127.0 . .
Nd1 C3 H3 116.2 . .
C3 C4 N1 110.9(2) . .
C3 C4 C5 132.4(3) . .
N1 C4 C5 116.4(2) . .
C3 C4 Nd1 79.52(17) . .
N1 C4 Nd1 71.73(14) . .
C5 C4 Nd1 119.68(16) . .
C1 C11 C1 104.4(3) 2 .
C1 C11 C12 112.3(2) 2 2
C1 C11 C12 109.60(18) . 2
C1 C11 C12 109.60(18) 2 .
C1 C11 C12 112.3(2) . .
C12 C11 C12 108.7(4) 2 .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C6 N2 C9 105.3(2) . .
C6 N2 Nd1 123.12(15) . .
C9 N2 Nd1 122.96(15) . .
C6 N2 Nd1 80.90(14) . 2
C9 N2 Nd1 80.92(13) . 2
Nd1 N2 Nd1 79.12(5) . 2
C4 C5 C6 104.2(2) . .
C4 C5 C14 112.7(3) . .
C6 C5 C14 109.5(2) . .
C4 C5 C13 109.5(2) . .
C6 C5 C13 113.4(3) . .
C14 C5 C13 107.7(2) . .
C7 C6 N2 110.8(2) . .
C7 C6 C5 132.6(3) . .
N2 C6 C5 116.2(2) . .
C7 C6 Nd1 80.68(17) . 2
N2 C6 Nd1 70.80(13) . 2
C5 C6 Nd1 119.19(16) . 2
C5 C14 H14A 109.5 . .
C5 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C5 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C5 C13 H13A 109.5 . .
C5 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C5 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C9 C10 C9 104.9(3) . 2
C9 C10 C15 112.48(16) . 2
C9 C10 C15 109.60(16) 2 2
C9 C10 C15 109.60(16) . .
C9 C10 C15 112.48(16) 2 .
C15 C10 C15 107.8(3) 2 .
C8 C9 N2 110.5(2) . .
C8 C9 C10 133.1(2) . .
N2 C9 C10 116.1(2) . .
C8 C9 Nd1 80.62(16) . 2
N2 C9 Nd1 70.77(12) . 2
C10 C9 Nd1 119.15(15) . 2
C9 C8 C7 106.6(2) . .
C9 C8 Nd1 72.35(15) . 2
C7 C8 Nd1 76.21(16) . 2
C9 C8 H8 126.7 . .
C7 C8 H8 126.7 . .
Nd1 C8 H8 116.9 2 .
C6 C7 C8 106.3(2) . .
C6 C7 Nd1 72.34(15) . 2
C8 C7 Nd1 76.21(16) . 2
C6 C7 H7 126.8 . .
C8 C7 H7 126.8 . .
Nd1 C7 H7 116.9 2 .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 N3 2.316(2) .
Nd1 N1 2.686(2) 2
Nd1 N2 2.691(2) .
Nd1 N2 2.756(2) 2
Nd1 N1 2.778(2) .
Nd1 C4 2.881(3) .
Nd1 C6 2.882(2) 2
Nd1 C9 2.882(2) 2
Nd1 C1 2.887(3) .
Nd1 C2 2.959(3) .
Nd1 C3 2.960(3) .
Nd1 C7 2.984(3) 2
Si1 N3 1.714(2) .
Si1 C17 1.852(5) .
Si1 C18 1.858(5) .
Si1 C16 1.882(5) .
Si2 N3 1.706(3) .
Si2 C21 1.849(4) .
Si2 C19 1.852(5) .
Si2 C20 1.869(5) .
N1 C4 1.384(3) .
N1 C1 1.386(3) .
N1 Nd1 2.686(2) 2
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
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 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C1 C2 1.374(4) .
C1 C11 1.502(4) .
C2 C3 1.424(4) .
C2 H2 0.9300 .
C3 C4 1.380(4) .
C3 H3 0.9300 .
C4 C5 1.503(4) .
C11 C1 1.502(4) 2
C11 C12 1.536(4) 2
C11 C12 1.536(4) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
N2 C6 1.383(3) .
N2 C9 1.384(3) .
N2 Nd1 2.756(2) 2
C5 C6 1.505(4) .
C5 C14 1.528(4) .
C5 C13 1.531(4) .
C6 C7 1.372(4) .
C6 Nd1 2.882(2) 2
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C10 C9 1.502(3) .
C10 C9 1.502(3) 2
C10 C15 1.538(3) 2
C10 C15 1.538(3) .
C9 C8 1.374(4) .
C9 Nd1 2.882(2) 2
C8 C7 1.423(4) .
C8 Nd1 2.984(3) 2
C8 H8 0.9300 .
C7 Nd1 2.984(3) 2
C7 H7 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
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
C21 Si2 N3 Si1 -178.4(2) . .
C19 Si2 N3 Si1 -59.4(3) . .
C20 Si2 N3 Si1 62.1(3) . .
C21 Si2 N3 Nd1 6.4(2) . .
C19 Si2 N3 Nd1 125.5(3) . .
C20 Si2 N3 Nd1 -113.1(3) . .
C17 Si1 N3 Si2 52.2(3) . .
C18 Si1 N3 Si2 171.8(3) . .
C16 Si1 N3 Si2 -69.1(3) . .
C17 Si1 N3 Nd1 -132.7(3) . .
C18 Si1 N3 Nd1 -13.0(3) . .
C16 Si1 N3 Nd1 106.1(3) . .
N1 Nd1 N3 Si2 176.28(11) 2 .
N2 Nd1 N3 Si2 -0.82(19) . .
N2 Nd1 N3 Si2 -92.83(16) 2 .
N1 Nd1 N3 Si2 88.26(15) . .
C4 Nd1 N3 Si2 64.02(15) . .
C6 Nd1 N3 Si2 -116.88(14) 2 .
C9 Nd1 N3 Si2 -68.07(16) 2 .
C1 Nd1 N3 Si2 111.76(14) . .
C2 Nd1 N3 Si2 101.58(15) . .
C3 Nd1 N3 Si2 73.59(15) . .
C7 Nd1 N3 Si2 -106.09(15) 2 .
N1 Nd1 N3 Si1 1.08(19) 2 .
N2 Nd1 N3 Si1 -176.02(11) . .
N2 Nd1 N3 Si1 91.97(15) 2 .
N1 Nd1 N3 Si1 -86.94(16) . .
C4 Nd1 N3 Si1 -111.18(14) . .
C6 Nd1 N3 Si1 67.91(15) 2 .
C9 Nd1 N3 Si1 116.72(14) 2 .
C1 Nd1 N3 Si1 -63.44(16) . .
C2 Nd1 N3 Si1 -73.62(15) . .
C3 Nd1 N3 Si1 -101.61(15) . .
C7 Nd1 N3 Si1 78.71(15) 2 .
N3 Nd1 N1 C4 -54.73(17) . .
N1 Nd1 N1 C4 -174.82(16) 2 .
N2 Nd1 N1 C4 67.39(14) . .
N2 Nd1 N1 C4 126.08(15) 2 .
C6 Nd1 N1 C4 150.89(14) 2 .
C9 Nd1 N1 C4 101.25(15) 2 .
C1 Nd1 N1 C4 -107.5(2) . .
C2 Nd1 N1 C4 -73.14(16) . .
C3 Nd1 N1 C4 -34.44(15) . .
C7 Nd1 N1 C4 148.70(15) 2 .
N3 Nd1 N1 C1 52.75(18) . .
N1 Nd1 N1 C1 -67.34(13) 2 .
N2 Nd1 N1 C1 174.87(16) . .
N2 Nd1 N1 C1 -126.43(15) 2 .
C4 Nd1 N1 C1 107.5(2) . .
C6 Nd1 N1 C1 -101.62(15) 2 .
C9 Nd1 N1 C1 -151.26(15) 2 .
C2 Nd1 N1 C1 34.34(15) . .
C3 Nd1 N1 C1 73.04(17) . .
C7 Nd1 N1 C1 -103.82(18) 2 .
N3 Nd1 N1 Nd1 179.25(7) . 2
N1 Nd1 N1 Nd1 59.16(7) 2 2
N2 Nd1 N1 Nd1 -58.63(6) . 2
N2 Nd1 N1 Nd1 0.07(6) 2 2
C4 Nd1 N1 Nd1 -126.02(16) . 2
C6 Nd1 N1 Nd1 24.88(8) 2 2
C9 Nd1 N1 Nd1 -24.77(8) 2 2
C1 Nd1 N1 Nd1 126.50(16) . 2
C2 Nd1 N1 Nd1 160.84(11) . 2
C3 Nd1 N1 Nd1 -160.46(11) . 2
C7 Nd1 N1 Nd1 22.68(13) 2 2
C4 N1 C1 C2 6.4(3) . .
Nd1 N1 C1 C2 -140.2(2) 2 .
Nd1 N1 C1 C2 -70.4(2) . .
C4 N1 C1 C11 -169.0(2) . .
Nd1 N1 C1 C11 44.4(3) 2 .
Nd1 N1 C1 C11 114.2(2) . .
C4 N1 C1 Nd1 76.79(16) . .
Nd1 N1 C1 Nd1 -69.82(14) 2 .
N3 Nd1 C1 C2 -22.64(19) . .
N1 Nd1 C1 C2 -145.6(2) 2 .
N2 Nd1 C1 C2 111.60(17) . .
N2 Nd1 C1 C2 177.18(16) 2 .
N1 Nd1 C1 C2 116.3(2) . .
C4 Nd1 C1 C2 76.52(18) . .
C6 Nd1 C1 C2 -151.43(16) 2 .
C9 Nd1 C1 C2 157.13(16) 2 .
C3 Nd1 C1 C2 37.54(17) . .
C7 Nd1 C1 C2 -132.11(18) 2 .
N3 Nd1 C1 N1 -138.94(15) . .
N1 Nd1 C1 N1 98.06(15) 2 .
N2 Nd1 C1 N1 -4.70(15) . .
N2 Nd1 C1 N1 60.89(16) 2 .
C4 Nd1 C1 N1 -39.77(14) . .
C6 Nd1 C1 N1 92.28(15) 2 .
C9 Nd1 C1 N1 40.84(19) 2 .
C2 Nd1 C1 N1 -116.3(2) . .
C3 Nd1 C1 N1 -78.75(16) . .
C7 Nd1 C1 N1 111.60(16) 2 .
N3 Nd1 C1 C11 110.95(19) . .
N1 Nd1 C1 C11 -12.06(16) 2 .
N2 Nd1 C1 C11 -114.82(18) . .
N2 Nd1 C1 C11 -49.2(2) 2 .
N1 Nd1 C1 C11 -110.1(3) . .
C4 Nd1 C1 C11 -149.9(2) . .
C6 Nd1 C1 C11 -17.8(2) 2 .
C9 Nd1 C1 C11 -69.3(2) 2 .
C2 Nd1 C1 C11 133.6(3) . .
C3 Nd1 C1 C11 171.1(2) . .
C7 Nd1 C1 C11 1.5(3) 2 .
N1 C1 C2 C3 -4.2(3) . .
C11 C1 C2 C3 170.2(3) . .
Nd1 C1 C2 C3 -69.5(2) . .
N1 C1 C2 Nd1 65.38(18) . .
C11 C1 C2 Nd1 -120.3(3) . .
N3 Nd1 C2 C1 158.56(18) . .
N1 Nd1 C2 C1 29.08(17) 2 .
N2 Nd1 C2 C1 -72.43(17) . .
N2 Nd1 C2 C1 -4.1(2) 2 .
N1 Nd1 C2 C1 -35.77(15) . .
C4 Nd1 C2 C1 -75.49(18) . .
C6 Nd1 C2 C1 41.0(2) 2 .
C9 Nd1 C2 C1 -51.2(3) 2 .
C3 Nd1 C2 C1 -112.4(3) . .
C7 Nd1 C2 C1 85.2(2) 2 .
N3 Nd1 C2 C3 -89.1(2) . .
N1 Nd1 C2 C3 141.5(2) 2 .
N2 Nd1 C2 C3 40.0(2) . .
N2 Nd1 C2 C3 108.3(2) 2 .
N1 Nd1 C2 C3 76.61(19) . .
C4 Nd1 C2 C3 36.89(18) . .
C6 Nd1 C2 C3 153.43(17) 2 .
C9 Nd1 C2 C3 61.2(3) 2 .
C1 Nd1 C2 C3 112.4(3) . .
C7 Nd1 C2 C3 -162.46(19) 2 .
C1 C2 C3 C4 0.2(3) . .
Nd1 C2 C3 C4 -67.54(19) . .
C1 C2 C3 Nd1 67.7(2) . .
N3 Nd1 C3 C4 -160.05(18) . .
N1 Nd1 C3 C4 72.58(17) 2 .
N2 Nd1 C3 C4 -28.92(16) . .
N2 Nd1 C3 C4 3.6(2) 2 .
N1 Nd1 C3 C4 35.70(15) . .
C6 Nd1 C3 C4 50.5(3) 2 .
C9 Nd1 C3 C4 -41.4(2) 2 .
C1 Nd1 C3 C4 75.38(19) . .
C2 Nd1 C3 C4 111.9(3) . .
C7 Nd1 C3 C4 -157.8(5) 2 .
N3 Nd1 C3 C2 88.00(19) . .
N1 Nd1 C3 C2 -39.4(2) 2 .
N2 Nd1 C3 C2 -140.9(2) . .
N2 Nd1 C3 C2 -108.3(2) 2 .
N1 Nd1 C3 C2 -76.24(19) . .
C4 Nd1 C3 C2 -111.9(3) . .
C6 Nd1 C3 C2 -61.4(3) 2 .
C9 Nd1 C3 C2 -153.38(17) 2 .
C1 Nd1 C3 C2 -36.56(18) . .
C7 Nd1 C3 C2 90.2(6) 2 .
C2 C3 C4 N1 3.9(3) . .
Nd1 C3 C4 N1 -65.68(18) . .
C2 C3 C4 C5 -169.6(3) . .
Nd1 C3 C4 C5 120.9(3) . .
C2 C3 C4 Nd1 69.5(2) . .
C1 N1 C4 C3 -6.3(3) . .
Nd1 N1 C4 C3 140.55(19) 2 .
Nd1 N1 C4 C3 70.7(2) . .
C1 N1 C4 C5 168.3(2) . .
Nd1 N1 C4 C5 -44.9(3) 2 .
Nd1 N1 C4 C5 -114.7(2) . .
C1 N1 C4 Nd1 -76.95(17) . .
Nd1 N1 C4 Nd1 69.87(14) 2 .
N3 Nd1 C4 C3 21.15(19) . .
N1 Nd1 C4 C3 -111.54(17) 2 .
N2 Nd1 C4 C3 145.80(19) . .
N2 Nd1 C4 C3 -177.52(16) 2 .
N1 Nd1 C4 C3 -116.3(2) . .
C6 Nd1 C4 C3 -157.60(16) 2 .
C9 Nd1 C4 C3 151.12(16) 2 .
C1 Nd1 C4 C3 -76.51(19) . .
C2 Nd1 C4 C3 -37.70(17) . .
C7 Nd1 C4 C3 170.6(2) 2 .
N3 Nd1 C4 N1 137.44(14) . .
N1 Nd1 C4 N1 4.75(15) 2 .
N2 Nd1 C4 N1 -97.91(16) . .
N2 Nd1 C4 N1 -61.23(15) 2 .
C6 Nd1 C4 N1 -41.31(19) 2 .
C9 Nd1 C4 N1 -92.59(15) 2 .
C1 Nd1 C4 N1 39.78(14) . .
C2 Nd1 C4 N1 78.59(16) . .
C3 Nd1 C4 N1 116.3(2) . .
C7 Nd1 C4 N1 -73.1(3) 2 .
N3 Nd1 C4 C5 -112.0(2) . .
N1 Nd1 C4 C5 115.3(2) 2 .
N2 Nd1 C4 C5 12.62(18) . .
N2 Nd1 C4 C5 49.3(2) 2 .
N1 Nd1 C4 C5 110.5(3) . .
C6 Nd1 C4 C5 69.2(2) 2 .
C9 Nd1 C4 C5 17.9(2) 2 .
C1 Nd1 C4 C5 150.3(3) . .
C2 Nd1 C4 C5 -170.9(3) . .
C3 Nd1 C4 C5 -133.2(3) . .
C7 Nd1 C4 C5 37.5(4) 2 .
C2 C1 C11 C1 137.3(4) . 2
N1 C1 C11 C1 -48.62(16) . 2
Nd1 C1 C11 C1 33.87(8) . 2
C2 C1 C11 C12 -102.3(4) . 2
N1 C1 C11 C12 71.8(3) . 2
Nd1 C1 C11 C12 154.3(2) . 2
C2 C1 C11 C12 18.6(4) . .
N1 C1 C11 C12 -167.3(2) . .
Nd1 C1 C11 C12 -84.8(3) . .
N3 Nd1 N2 C6 106.23(19) . .
N1 Nd1 N2 C6 -71.41(19) 2 .
N2 Nd1 N2 C6 -127.9(2) 2 .
N1 Nd1 N2 C6 -15.25(18) . .
C4 Nd1 N2 C6 15.60(18) . .
C6 Nd1 N2 C6 -130.27(17) 2 .
C9 Nd1 N2 C6 -158.8(2) 2 .
C1 Nd1 N2 C6 -12.82(19) . .
C2 Nd1 N2 C6 13.1(2) . .
C3 Nd1 N2 C6 30.70(19) . .
C7 Nd1 N2 C6 -156.00(18) 2 .
N3 Nd1 N2 C9 -110.71(19) . .
N1 Nd1 N2 C9 71.64(19) 2 .
N2 Nd1 N2 C9 15.17(17) 2 .
N1 Nd1 N2 C9 127.81(19) . .
C4 Nd1 N2 C9 158.7(2) . .
C6 Nd1 N2 C9 12.78(19) 2 .
C9 Nd1 N2 C9 -15.77(19) 2 .
C1 Nd1 N2 C9 130.24(19) . .
C2 Nd1 N2 C9 156.11(18) . .
C3 Nd1 N2 C9 173.75(19) . .
C7 Nd1 N2 C9 -12.9(2) 2 .
N3 Nd1 N2 Nd1 177.71(8) . 2
N1 Nd1 N2 Nd1 0.07(6) 2 2
N2 Nd1 N2 Nd1 -56.41(6) 2 2
N1 Nd1 N2 Nd1 56.24(6) . 2
C4 Nd1 N2 Nd1 87.09(8) . 2
C6 Nd1 N2 Nd1 -58.79(6) 2 2
C9 Nd1 N2 Nd1 -87.35(7) 2 2
C1 Nd1 N2 Nd1 58.67(7) . 2
C2 Nd1 N2 Nd1 84.54(8) . 2
C3 Nd1 N2 Nd1 102.18(7) . 2
C7 Nd1 N2 Nd1 -84.52(7) 2 2
C3 C4 C5 C6 -137.8(3) . .
N1 C4 C5 C6 49.0(3) . .
Nd1 C4 C5 C6 -34.1(3) . .
C3 C4 C5 C14 -19.2(4) . .
N1 C4 C5 C14 167.6(2) . .
Nd1 C4 C5 C14 84.5(3) . .
C3 C4 C5 C13 100.7(4) . .
N1 C4 C5 C13 -72.5(3) . .
Nd1 C4 C5 C13 -155.6(2) . .
C9 N2 C6 C7 -6.3(3) . .
Nd1 N2 C6 C7 142.15(19) . .
Nd1 N2 C6 C7 71.6(2) 2 .
C9 N2 C6 C5 168.3(2) . .
Nd1 N2 C6 C5 -43.3(3) . .
Nd1 N2 C6 C5 -113.8(2) 2 .
C9 N2 C6 Nd1 -77.90(15) . 2
Nd1 N2 C6 Nd1 70.57(13) . 2
C4 C5 C6 C7 -139.0(3) . .
C14 C5 C6 C7 100.2(4) . .
C13 C5 C6 C7 -20.0(4) . .
C4 C5 C6 N2 47.9(3) . .
C14 C5 C6 N2 -72.9(3) . .
C13 C5 C6 N2 166.9(2) . .
C4 C5 C6 Nd1 -33.8(3) . 2
C14 C5 C6 Nd1 -154.5(2) . 2
C13 C5 C6 Nd1 85.2(3) . 2
C6 N2 C9 C8 6.2(3) . .
Nd1 N2 C9 C8 -142.30(18) . .
Nd1 N2 C9 C8 -71.7(2) 2 .
C6 N2 C9 C10 -168.31(19) . .
Nd1 N2 C9 C10 43.2(3) . .
Nd1 N2 C9 C10 113.81(18) 2 .
C6 N2 C9 Nd1 77.89(15) . 2
Nd1 N2 C9 Nd1 -70.65(12) . 2
C9 C10 C9 C8 139.2(3) 2 .
C15 C10 C9 C8 20.1(4) 2 .
C15 C10 C9 C8 -99.8(3) . .
C9 C10 C9 N2 -47.85(15) 2 .
C15 C10 C9 N2 -166.9(2) 2 .
C15 C10 C9 N2 73.2(3) . .
C9 C10 C9 Nd1 33.70(7) 2 2
C15 C10 C9 Nd1 -85.4(2) 2 2
C15 C10 C9 Nd1 154.70(18) . 2
N2 C9 C8 C7 -3.9(3) . .
C10 C9 C8 C7 169.4(3) . .
Nd1 C9 C8 C7 -69.2(2) 2 .
N2 C9 C8 Nd1 65.28(17) . 2
C10 C9 C8 Nd1 -121.4(3) . 2
N2 C6 C7 C8 4.0(3) . .
C5 C6 C7 C8 -169.3(3) . .
Nd1 C6 C7 C8 69.3(2) 2 .
N2 C6 C7 Nd1 -65.23(17) . 2
C5 C6 C7 Nd1 121.4(3) . 2
C9 C8 C7 C6 -0.1(3) . .
Nd1 C8 C7 C6 -66.6(2) 2 .
C9 C8 C7 Nd1 66.49(19) . 2
