#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015017.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_7015017
loop_
_publ_author_name
'Lu, Erli'
'Gan, Wei'
'Chen, Yaofeng'
_publ_section_title
;
 Monoalkyl and monoanilide yttrium complexes containing tridentate
 pyridyl-1-azaallyl dianionic ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2366
_journal_page_last               2374
_journal_paper_doi               10.1039/c0dt01539c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C31 H51 N2 O Si2 Y'
_chemical_formula_weight         612.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2709(11)
_cell_length_b                   17.719(2)
_cell_length_c                   21.296(2)
_cell_measurement_reflns_used    3168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.629
_cell_measurement_theta_min      4.598
_cell_volume                     3498.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.1526
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21215
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(2.00(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+0.0000*P+(0.0276P)²+0.0000sinθ/λ]
where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                3954
_reflns_number_total             7892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01539C.TXT
_cod_data_source_block           cd29353
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3498.2(7)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7015017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
Y Y 0.03383(4) 0.03096(2) 1.013227(16) 0.04441(11) Uani 1 1 d . . .
Si1 Si -0.11447(16) 0.11521(8) 1.14035(6) 0.0621(4) Uani 1 1 d . . .
Si2 Si 0.10125(15) -0.15899(7) 1.09246(6) 0.0590(4) Uani 1 1 d . . .
O1 O 0.2557(3) 0.08502(16) 0.98158(14) 0.0597(7) Uani 1 1 d . . .
N1 N -0.0840(3) 0.00102(17) 0.92235(13) 0.0436(9) Uani 1 1 d . . .
N2 N -0.2022(3) 0.00567(18) 1.05247(14) 0.0465(9) Uani 1 1 d . . .
C1 C -0.2502(5) -0.0635(3) 0.84925(19) 0.0701(15) Uani 1 1 d . . .
H1A H -0.2630 -0.0190 0.8242 0.105 Uiso 1 1 calc R . .
H1B H -0.3394 -0.0910 0.8511 0.105 Uiso 1 1 calc R . .
H1C H -0.1770 -0.0947 0.8307 0.105 Uiso 1 1 calc R . .
C2 C -0.2051(5) -0.0414(2) 0.91453(18) 0.0494(11) Uani 1 1 d . . .
C3 C -0.2888(5) -0.0665(2) 0.9630(2) 0.0557(12) Uani 1 1 d . . .
H3 H -0.3561 -0.1029 0.9515 0.067 Uiso 1 1 calc R . .
C4 C -0.2921(4) -0.0475(2) 1.02760(18) 0.0499(12) Uani 1 1 d . . .
C5 C -0.3999(5) -0.0810(3) 1.0657(2) 0.0684(14) Uani 1 1 d . . .
H5 H -0.4575 -0.1193 1.0495 0.082 Uiso 1 1 calc R . .
C6 C -0.4189(5) -0.0570(3) 1.1258(2) 0.0833(18) Uani 1 1 d . . .
H6 H -0.4875 -0.0801 1.1512 0.100 Uiso 1 1 calc R . .
C7 C -0.3364(5) 0.0013(3) 1.1489(2) 0.0698(15) Uani 1 1 d . . .
H7 H -0.3541 0.0202 1.1889 0.084 Uiso 1 1 calc R . .
C8 C -0.2274(4) 0.0319(3) 1.11254(18) 0.0560(11) Uani 1 1 d . . .
C11 C -0.0049(4) 0.0247(3) 0.86783(15) 0.0455(10) Uani 1 1 d . . .
C12 C -0.0375(5) 0.0927(2) 0.83827(16) 0.0505(10) Uani 1 1 d . . .
C13 C 0.0494(6) 0.1180(3) 0.78911(18) 0.0694(14) Uani 1 1 d . . .
H13 H 0.0281 0.1632 0.7690 0.083 Uiso 1 1 calc R . .
C14 C 0.1661(6) 0.0763(4) 0.7704(2) 0.0809(17) Uani 1 1 d . . .
H14 H 0.2243 0.0936 0.7379 0.097 Uiso 1 1 calc R . .
C15 C 0.1968(5) 0.0104(3) 0.7988(2) 0.0828(17) Uani 1 1 d . . .
H15 H 0.2768 -0.0169 0.7853 0.099 Uiso 1 1 calc R . .
C16 C 0.1133(5) -0.0183(3) 0.84756(19) 0.0603(12) Uani 1 1 d . . .
C17 C -0.1676(5) 0.1400(3) 0.8570(2) 0.0635(14) Uani 1 1 d . . .
H17 H -0.2278 0.1086 0.8843 0.076 Uiso 1 1 calc R . .
C18 C -0.1250(6) 0.2087(3) 0.8943(3) 0.104(2) Uani 1 1 d . . .
H18A H -0.0768 0.2440 0.8673 0.156 Uiso 1 1 calc R . .
H18B H -0.0612 0.1940 0.9276 0.156 Uiso 1 1 calc R . .
H18C H -0.2097 0.2317 0.9117 0.156 Uiso 1 1 calc R . .
C19 C -0.2603(6) 0.1629(4) 0.8011(2) 0.108(2) Uani 1 1 d . . .
H19A H -0.3459 0.1877 0.8158 0.162 Uiso 1 1 calc R . .
H19B H -0.2867 0.1187 0.7776 0.162 Uiso 1 1 calc R . .
H19C H -0.2068 0.1966 0.7746 0.162 Uiso 1 1 calc R . .
C20 C 0.1535(6) -0.0937(3) 0.8762(2) 0.0839(17) Uani 1 1 d . . .
H20 H 0.0920 -0.1013 0.9131 0.101 Uiso 1 1 calc R . .
C21 C 0.3085(7) -0.0977(3) 0.8979(3) 0.111(2) Uani 1 1 d . . .
H21A H 0.3715 -0.0942 0.8622 0.166 Uiso 1 1 calc R . .
H21B H 0.3247 -0.1448 0.9191 0.166 Uiso 1 1 calc R . .
H21C H 0.3278 -0.0567 0.9261 0.166 Uiso 1 1 calc R . .
C22 C 0.1242(7) -0.1590(3) 0.8306(3) 0.132(3) Uani 1 1 d . . .
H22A H 0.1758 -0.1505 0.7922 0.198 Uiso 1 1 calc R . .
H22B H 0.0227 -0.1618 0.8220 0.198 Uiso 1 1 calc R . .
H22C H 0.1558 -0.2055 0.8492 0.198 Uiso 1 1 calc R . .
C23 C 0.0063(6) 0.0823(3) 1.20449(19) 0.0940(19) Uani 1 1 d . . .
H23A H 0.0799 0.0503 1.1873 0.141 Uiso 1 1 calc R . .
H23B H -0.0489 0.0546 1.2349 0.141 Uiso 1 1 calc R . .
H23C H 0.0504 0.1251 1.2244 0.141 Uiso 1 1 calc R . .
C24 C -0.2441(7) 0.1841(3) 1.1761(2) 0.106(2) Uani 1 1 d . . .
H24A H -0.1916 0.2260 1.1933 0.158 Uiso 1 1 calc R . .
H24B H -0.2977 0.1597 1.2088 0.158 Uiso 1 1 calc R . .
H24C H -0.3093 0.2020 1.1444 0.158 Uiso 1 1 calc R . .
C25 C -0.0128(5) 0.1437(2) 1.07252(18) 0.0701(14) Uani 1 1 d . . .
H25A H 0.0770 0.1674 1.0851 0.084 Uiso 1 1 calc R . .
H25B H -0.0676 0.1795 1.0476 0.084 Uiso 1 1 calc R . .
C31 C 0.1573(5) -0.0642(2) 1.07012(19) 0.0585(13) Uani 1 1 d . . .
H31A H 0.2468 -0.0715 1.0473 0.070 Uiso 1 1 calc R . .
H31B H 0.1841 -0.0402 1.1094 0.070 Uiso 1 1 calc R . .
C32 C -0.0335(7) -0.1563(3) 1.1560(2) 0.1043(19) Uani 1 1 d . . .
H32A H 0.0010 -0.1248 1.1895 0.156 Uiso 1 1 calc R . .
H32B H -0.0492 -0.2065 1.1716 0.156 Uiso 1 1 calc R . .
H32C H -0.1226 -0.1363 1.1402 0.156 Uiso 1 1 calc R . .
C33 C 0.2549(6) -0.2194(3) 1.1214(2) 0.0897(17) Uani 1 1 d . . .
H33A H 0.3197 -0.2297 1.0873 0.135 Uiso 1 1 calc R . .
H33B H 0.2175 -0.2661 1.1376 0.135 Uiso 1 1 calc R . .
H33C H 0.3057 -0.1932 1.1541 0.135 Uiso 1 1 calc R . .
C34 C 0.0222(6) -0.2094(3) 1.0244(2) 0.0995(17) Uani 1 1 d . . .
H34A H -0.0560 -0.1803 1.0075 0.149 Uiso 1 1 calc R . .
H34B H -0.0132 -0.2577 1.0378 0.149 Uiso 1 1 calc R . .
H34C H 0.0947 -0.2163 0.9928 0.149 Uiso 1 1 calc R . .
C35 C 0.2824(5) 0.1395(3) 0.9339(2) 0.0822(17) Uani 1 1 d . . .
H35A H 0.2515 0.1892 0.9475 0.099 Uiso 1 1 calc R . .
H35B H 0.2310 0.1265 0.8957 0.099 Uiso 1 1 calc R . .
C36 C 0.4393(6) 0.1385(3) 0.9230(3) 0.0911(17) Uani 1 1 d . . .
H36A H 0.4723 0.1859 0.9052 0.109 Uiso 1 1 calc R . .
H36B H 0.4664 0.0975 0.8952 0.109 Uiso 1 1 calc R . .
C37 C 0.4992(4) 0.1267(3) 0.9878(3) 0.0944(17) Uani 1 1 d . . .
H37A H 0.5888 0.0985 0.9863 0.113 Uiso 1 1 calc R . .
H37B H 0.5165 0.1746 1.0085 0.113 Uiso 1 1 calc R . .
C38 C 0.3848(5) 0.0832(3) 1.0204(3) 0.0965(17) Uani 1 1 d . . .
H38A H 0.4158 0.0315 1.0267 0.116 Uiso 1 1 calc R . .
H38B H 0.3649 0.1054 1.0611 0.116 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'
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 '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
_geom_angle_publ_flag
N1 Y O1 105.57(10) . . ?
N1 Y C31 119.90(12) . . ?
O1 Y C31 90.79(13) . . ?
N1 Y N2 79.30(11) . . ?
O1 Y N2 166.69(10) . . ?
C31 Y N2 97.49(13) . . ?
N1 Y C25 123.51(13) . . ?
O1 Y C25 88.25(14) . . ?
C31 Y C25 114.20(14) . . ?
N2 Y C25 78.87(14) . . ?
C25 Si1 C23 111.3(2) . . ?
C25 Si1 C24 118.6(2) . . ?
C23 Si1 C24 107.0(2) . . ?
C25 Si1 C8 104.86(19) . . ?
C23 Si1 C8 108.5(2) . . ?
C24 Si1 C8 106.2(2) . . ?
C31 Si2 C32 111.2(2) . . ?
C31 Si2 C34 110.7(2) . . ?
C32 Si2 C34 108.6(3) . . ?
C31 Si2 C33 113.2(2) . . ?
C32 Si2 C33 106.6(2) . . ?
C34 Si2 C33 106.3(2) . . ?
C35 O1 C38 106.1(3) . . ?
C35 O1 Y 129.0(3) . . ?
C38 O1 Y 123.0(3) . . ?
C2 N1 C11 118.9(3) . . ?
C2 N1 Y 128.8(2) . . ?
C11 N1 Y 111.9(2) . . ?
C4 N2 C8 119.3(3) . . ?
C4 N2 Y 123.6(3) . . ?
C8 N2 Y 114.6(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.8(4) . . ?
N1 C2 C1 119.1(4) . . ?
C3 C2 C1 117.2(4) . . ?
C2 C3 C4 132.0(4) . . ?
C2 C3 H3 114.0 . . ?
C4 C3 H3 114.0 . . ?
N2 C4 C3 121.9(4) . . ?
N2 C4 C5 119.9(4) . . ?
C3 C4 C5 118.1(4) . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N2 C8 C7 120.6(4) . . ?
N2 C8 Si1 117.1(3) . . ?
C7 C8 Si1 122.1(4) . . ?
C12 C11 C16 120.0(4) . . ?
C12 C11 N1 120.5(3) . . ?
C16 C11 N1 119.3(4) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 C17 122.0(4) . . ?
C13 C12 C17 118.5(4) . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 122.3(5) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C11 117.7(4) . . ?
C15 C16 C20 119.1(4) . . ?
C11 C16 C20 123.2(4) . . ?
C18 C17 C12 112.0(4) . . ?
C18 C17 C19 110.2(4) . . ?
C12 C17 C19 112.9(4) . . ?
C18 C17 H17 107.1 . . ?
C12 C17 H17 107.1 . . ?
C19 C17 H17 107.1 . . ?
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 . . ?
C21 C20 C16 113.5(5) . . ?
C21 C20 C22 109.0(4) . . ?
C16 C20 C22 111.5(5) . . ?
C21 C20 H20 107.5 . . ?
C16 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 Y 106.42(19) . . ?
Si1 C25 H25A 110.4 . . ?
Y C25 H25A 110.4 . . ?
Si1 C25 H25B 110.4 . . ?
Y C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
Si2 C31 Y 130.7(2) . . ?
Si2 C31 H31A 104.6 . . ?
Y C31 H31A 104.6 . . ?
Si2 C31 H31B 104.6 . . ?
Y C31 H31B 104.6 . . ?
H31A C31 H31B 105.7 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 C36 106.0(4) . . ?
O1 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O1 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 C37 102.8(4) . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C37 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C38 C37 C36 103.7(4) . . ?
C38 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
O1 C38 C37 108.1(4) . . ?
O1 C38 H38A 110.1 . . ?
C37 C38 H38A 110.1 . . ?
O1 C38 H38B 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y N1 2.285(3) . ?
Y O1 2.367(3) . ?
Y C31 2.371(4) . ?
Y N2 2.385(3) . ?
Y C25 2.403(4) . ?
Si1 C25 1.797(4) . ?
Si1 C23 1.860(4) . ?
Si1 C24 1.874(5) . ?
Si1 C8 1.904(5) . ?
Si2 C31 1.821(4) . ?
Si2 C32 1.843(5) . ?
Si2 C34 1.854(5) . ?
Si2 C33 1.886(5) . ?
O1 C35 1.423(5) . ?
O1 C38 1.455(5) . ?
N1 C2 1.362(5) . ?
N1 C11 1.436(4) . ?
N2 C4 1.364(5) . ?
N2 C8 1.381(5) . ?
C1 C2 1.504(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.366(5) . ?
C3 C4 1.416(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(5) . ?
C5 C6 1.360(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(6) . ?
C7 H7 0.9300 . ?
C11 C12 1.393(5) . ?
C11 C16 1.403(5) . ?
C12 C13 1.395(5) . ?
C12 C17 1.522(6) . ?
C13 C14 1.368(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.344(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(6) . ?
C15 H15 0.9300 . ?
C16 C20 1.514(7) . ?
C17 C18 1.506(6) . ?
C17 C19 1.523(6) . ?
C17 H17 0.9800 . ?
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 C21 1.512(7) . ?
C20 C22 1.534(7) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.473(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.502(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.484(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Y O1 C35 44.7(4) . . . . ?
C31 Y O1 C35 166.1(4) . . . . ?
N2 Y O1 C35 -65.2(6) . . . . ?
C25 Y O1 C35 -79.7(4) . . . . ?
N1 Y O1 C38 -153.5(3) . . . . ?
C31 Y O1 C38 -32.1(3) . . . . ?
N2 Y O1 C38 96.5(5) . . . . ?
C25 Y O1 C38 82.1(3) . . . . ?
O1 Y N1 C2 169.0(3) . . . . ?
C31 Y N1 C2 68.8(4) . . . . ?
N2 Y N1 C2 -23.8(3) . . . . ?
C25 Y N1 C2 -92.6(4) . . . . ?
O1 Y N1 C11 -3.4(3) . . . . ?
C31 Y N1 C11 -103.6(3) . . . . ?
N2 Y N1 C11 163.9(3) . . . . ?
C25 Y N1 C11 95.0(3) . . . . ?
N1 Y N2 C4 34.0(3) . . . . ?
O1 Y N2 C4 146.8(4) . . . . ?
C31 Y N2 C4 -85.2(3) . . . . ?
C25 Y N2 C4 161.6(3) . . . . ?
N1 Y N2 C8 -164.1(3) . . . . ?
O1 Y N2 C8 -51.3(6) . . . . ?
C31 Y N2 C8 76.7(3) . . . . ?
C25 Y N2 C8 -36.6(3) . . . . ?
C11 N1 C2 C3 -179.6(4) . . . . ?
Y N1 C2 C3 8.6(6) . . . . ?
C11 N1 C2 C1 1.3(6) . . . . ?
Y N1 C2 C1 -170.6(3) . . . . ?
N1 C2 C3 C4 12.2(8) . . . . ?
C1 C2 C3 C4 -168.6(5) . . . . ?
C8 N2 C4 C3 168.2(4) . . . . ?
Y N2 C4 C3 -30.7(5) . . . . ?
C8 N2 C4 C5 -6.9(6) . . . . ?
Y N2 C4 C5 154.2(3) . . . . ?
C2 C3 C4 N2 1.0(8) . . . . ?
C2 C3 C4 C5 176.2(5) . . . . ?
N2 C4 C5 C6 3.8(7) . . . . ?
C3 C4 C5 C6 -171.5(4) . . . . ?
C4 C5 C6 C7 2.0(7) . . . . ?
C5 C6 C7 C8 -4.7(7) . . . . ?
C4 N2 C8 C7 4.2(6) . . . . ?
Y N2 C8 C7 -158.5(3) . . . . ?
C4 N2 C8 Si1 -171.9(3) . . . . ?
Y N2 C8 Si1 25.4(4) . . . . ?
C6 C7 C8 N2 1.6(7) . . . . ?
C6 C7 C8 Si1 177.5(4) . . . . ?
C25 Si1 C8 N2 6.0(4) . . . . ?
C23 Si1 C8 N2 -112.9(3) . . . . ?
C24 Si1 C8 N2 132.4(3) . . . . ?
C25 Si1 C8 C7 -170.0(4) . . . . ?
C23 Si1 C8 C7 71.0(4) . . . . ?
C24 Si1 C8 C7 -43.6(4) . . . . ?
C2 N1 C11 C12 89.9(5) . . . . ?
Y N1 C11 C12 -96.9(3) . . . . ?
C2 N1 C11 C16 -95.2(4) . . . . ?
Y N1 C11 C16 78.0(4) . . . . ?
C16 C11 C12 C13 -0.9(6) . . . . ?
N1 C11 C12 C13 174.0(3) . . . . ?
C16 C11 C12 C17 177.7(4) . . . . ?
N1 C11 C12 C17 -7.4(6) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C17 C12 C13 C14 -179.0(5) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C13 C14 C15 C16 0.1(9) . . . . ?
C14 C15 C16 C11 -1.3(8) . . . . ?
C14 C15 C16 C20 178.8(5) . . . . ?
C12 C11 C16 C15 1.6(6) . . . . ?
N1 C11 C16 C15 -173.2(4) . . . . ?
C12 C11 C16 C20 -178.5(4) . . . . ?
N1 C11 C16 C20 6.7(6) . . . . ?
C11 C12 C17 C18 105.1(5) . . . . ?
C13 C12 C17 C18 -76.3(5) . . . . ?
C11 C12 C17 C19 -129.7(5) . . . . ?
C13 C12 C17 C19 48.9(6) . . . . ?
C15 C16 C20 C21 53.5(6) . . . . ?
C11 C16 C20 C21 -126.4(5) . . . . ?
C15 C16 C20 C22 -70.2(6) . . . . ?
C11 C16 C20 C22 109.9(5) . . . . ?
C23 Si1 C25 Y 84.5(3) . . . . ?
C24 Si1 C25 Y -150.8(2) . . . . ?
C8 Si1 C25 Y -32.5(2) . . . . ?
N1 Y C25 Si1 105.1(2) . . . . ?
O1 Y C25 Si1 -147.3(2) . . . . ?
C31 Y C25 Si1 -57.2(3) . . . . ?
N2 Y C25 Si1 36.0(2) . . . . ?
C32 Si2 C31 Y -73.1(3) . . . . ?
C34 Si2 C31 Y 47.7(4) . . . . ?
C33 Si2 C31 Y 166.9(3) . . . . ?
N1 Y C31 Si2 -46.3(3) . . . . ?
O1 Y C31 Si2 -154.8(3) . . . . ?
N2 Y C31 Si2 35.6(3) . . . . ?
C25 Y C31 Si2 116.7(3) . . . . ?
C38 O1 C35 C36 30.1(5) . . . . ?
Y O1 C35 C36 -165.8(3) . . . . ?
O1 C35 C36 C37 -37.2(5) . . . . ?
C35 C36 C37 C38 29.3(5) . . . . ?
C35 O1 C38 C37 -10.8(6) . . . . ?
Y O1 C38 C37 -176.2(3) . . . . ?
C36 C37 C38 O1 -12.0(6) . . . . ?
