#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:47:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179815 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011166.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_7011166
loop_
_publ_author_name
'David J. H. Emslie'
'Warren E. Piers'
'Robert MacDonald'
_publ_section_title
;
 Organo-scandium and -yttrium complexes supported by a
 salicylaldiminato ligand
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              293
_journal_page_last               294
_journal_paper_doi               10.1039/b108336h
_journal_year                    2002
_chemical_formula_sum            'C55 H73 N2 O2 Si Y'
_chemical_formula_weight         911.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 115.7071(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4752(14)
_cell_length_b                   10.0224(5)
_cell_length_c                   23.2570(13)
_cell_measurement_reflns_used    5416
_cell_measurement_temperature    193(2)
_cell_volume                     5140.3(5)
_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      193(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       '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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23448
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.6933
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.9581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                8301
_reflns_number_total             10466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108336h.txt
_cod_data_source_block           cal0144
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.239571(8) 0.149891(18) 0.238656(9) 0.02251(6) Uani 1 1 d . . .
Si Si 0.34129(3) 0.01653(6) 0.16321(3) 0.03241(14) Uani 1 1 d . . .
O1 O 0.18700(6) 0.30040(13) 0.17184(6) 0.0276(3) Uani 1 1 d . . .
O2 O 0.27488(6) 0.02822(14) 0.32223(7) 0.0317(3) Uani 1 1 d . . .
N1 N 0.29137(7) 0.35402(16) 0.28896(8) 0.0264(3) Uani 1 1 d . . .
N2 N 0.14964(7) 0.07299(16) 0.24912(8) 0.0258(3) Uani 1 1 d . . .
C1 C 0.27025(10) 0.0192(2) 0.17209(11) 0.0336(5) Uani 1 1 d . . .
H1A H 0.2647 -0.0742 0.1823 0.040 Uiso 1 1 calc R . .
H1B H 0.2384 0.0351 0.1284 0.040 Uiso 1 1 calc R . .
C2 C 0.40563(11) -0.0457(3) 0.23762(12) 0.0510(6) Uani 1 1 d . . .
H2A H 0.4091 0.0091 0.2739 0.061 Uiso 1 1 calc R . .
H2B H 0.4434 -0.0402 0.2328 0.061 Uiso 1 1 calc R . .
H2C H 0.3981 -0.1387 0.2451 0.061 Uiso 1 1 calc R . .
C3 C 0.33907(13) -0.0938(3) 0.09674(13) 0.0529(7) Uani 1 1 d . . .
H3A H 0.3058 -0.0657 0.0564 0.064 Uiso 1 1 calc R . .
H3B H 0.3327 -0.1866 0.1057 0.064 Uiso 1 1 calc R . .
H3C H 0.3776 -0.0866 0.0935 0.064 Uiso 1 1 calc R . .
C4 C 0.36053(9) 0.1886(2) 0.14451(10) 0.0335(5) Uani 1 1 d . . .
C5 C 0.31856(11) 0.2914(2) 0.12440(12) 0.0432(6) Uani 1 1 d . . .
H5 H 0.2792 0.2755 0.1214 0.052 Uiso 1 1 calc R . .
C6 C 0.33179(14) 0.4164(3) 0.10841(15) 0.0594(7) Uani 1 1 d . . .
H6 H 0.3017 0.4842 0.0946 0.071 Uiso 1 1 calc R . .
C7 C 0.38824(15) 0.4423(3) 0.11248(15) 0.0651(8) Uani 1 1 d . . .
H7 H 0.3976 0.5280 0.1018 0.078 Uiso 1 1 calc R . .
C8 C 0.43107(14) 0.3438(3) 0.13212(15) 0.0651(8) Uani 1 1 d . . .
H8 H 0.4703 0.3613 0.1350 0.078 Uiso 1 1 calc R . .
C9 C 0.41767(11) 0.2179(3) 0.14791(13) 0.0512(6) Uani 1 1 d . . .
H9 H 0.4480 0.1506 0.1613 0.061 Uiso 1 1 calc R . .
C10 C 0.28021(9) 0.4695(2) 0.26113(10) 0.0309(4) Uani 1 1 d . . .
H10 H 0.3014 0.5421 0.2876 0.037 Uiso 1 1 calc R . .
C11 C 0.19589(8) 0.41823(19) 0.15212(9) 0.0247(4) Uani 1 1 d . . .
C12 C 0.24056(9) 0.50459(19) 0.19617(10) 0.0291(4) Uani 1 1 d . . .
C13 C 0.25004(11) 0.6324(2) 0.17656(11) 0.0390(5) Uani 1 1 d . . .
H13 H 0.2784 0.6915 0.2067 0.047 Uiso 1 1 calc R . .
C14 C 0.21868(11) 0.6714(2) 0.11461(12) 0.0429(6) Uani 1 1 d . . .
H14 H 0.2259 0.7564 0.1012 0.052 Uiso 1 1 calc R . .
C15 C 0.17597(10) 0.5853(2) 0.07125(10) 0.0348(5) Uani 1 1 d . . .
H15 H 0.1549 0.6134 0.0281 0.042 Uiso 1 1 calc R . .
C16 C 0.16259(8) 0.46109(19) 0.08766(9) 0.0264(4) Uani 1 1 d . . .
C17 C 0.11310(9) 0.3736(2) 0.03817(10) 0.0314(5) Uani 1 1 d . . .
C18 C 0.08489(11) 0.4377(3) -0.02838(11) 0.0465(6) Uani 1 1 d . . .
H18A H 0.1165 0.4520 -0.0430 0.056 Uiso 1 1 calc R . .
H18B H 0.0666 0.5235 -0.0263 0.056 Uiso 1 1 calc R . .
H18C H 0.0536 0.3785 -0.0583 0.056 Uiso 1 1 calc R . .
C19 C 0.06248(10) 0.3531(3) 0.05944(12) 0.0458(6) Uani 1 1 d . . .
H19A H 0.0465 0.4400 0.0641 0.055 Uiso 1 1 calc R . .
H19B H 0.0788 0.3061 0.1005 0.055 Uiso 1 1 calc R . .
H19C H 0.0298 0.3000 0.0274 0.055 Uiso 1 1 calc R . .
C20 C 0.13893(11) 0.2381(2) 0.03114(11) 0.0450(6) Uani 1 1 d . . .
H20A H 0.1713 0.2523 0.0177 0.054 Uiso 1 1 calc R . .
H20B H 0.1066 0.1844 -0.0009 0.054 Uiso 1 1 calc R . .
H20C H 0.1554 0.1913 0.0722 0.054 Uiso 1 1 calc R . .
C21 C 0.33777(9) 0.35733(19) 0.35472(9) 0.0292(4) Uani 1 1 d . . .
C22 C 0.31962(10) 0.3538(2) 0.40434(10) 0.0348(5) Uani 1 1 d . . .
C23 C 0.36454(11) 0.3629(2) 0.46675(11) 0.0433(6) Uani 1 1 d . . .
H23 H 0.3535 0.3605 0.5012 0.052 Uiso 1 1 calc R . .
C24 C 0.42459(11) 0.3753(2) 0.47941(11) 0.0454(6) Uani 1 1 d . . .
H24 H 0.4545 0.3837 0.5222 0.054 Uiso 1 1 calc R . .
C25 C 0.44161(10) 0.3757(2) 0.43022(11) 0.0402(5) Uani 1 1 d . . .
H25 H 0.4833 0.3837 0.4397 0.048 Uiso 1 1 calc R . .
C26 C 0.39897(9) 0.3646(2) 0.36678(10) 0.0320(5) Uani 1 1 d . . .
C27 C 0.25331(11) 0.3472(3) 0.39078(11) 0.0442(6) Uani 1 1 d . . .
H27 H 0.2308 0.3049 0.3479 0.053 Uiso 1 1 calc R . .
C28 C 0.22815(13) 0.4879(3) 0.38710(16) 0.0695(9) Uani 1 1 d . . .
H28A H 0.1851 0.4828 0.3778 0.083 Uiso 1 1 calc R . .
H28B H 0.2326 0.5378 0.3531 0.083 Uiso 1 1 calc R . .
H28C H 0.2505 0.5334 0.4280 0.083 Uiso 1 1 calc R . .
C29 C 0.24198(13) 0.2627(3) 0.43919(13) 0.0623(8) Uani 1 1 d . . .
H29A H 0.2572 0.1721 0.4398 0.075 Uiso 1 1 calc R . .
H29B H 0.1984 0.2593 0.4272 0.075 Uiso 1 1 calc R . .
H29C H 0.2631 0.3026 0.4817 0.075 Uiso 1 1 calc R . .
C30 C 0.41947(10) 0.3605(2) 0.31376(11) 0.0411(5) Uani 1 1 d . . .
H30 H 0.3857 0.3208 0.2753 0.049 Uiso 1 1 calc R . .
C31 C 0.43156(14) 0.5003(3) 0.29561(16) 0.0661(8) Uani 1 1 d . . .
H31A H 0.3954 0.5557 0.2843 0.079 Uiso 1 1 calc R . .
H31B H 0.4413 0.4943 0.2590 0.079 Uiso 1 1 calc R . .
H31C H 0.4657 0.5403 0.3319 0.079 Uiso 1 1 calc R . .
C32 C 0.47557(11) 0.2726(3) 0.33083(14) 0.0590(7) Uani 1 1 d . . .
H32A H 0.4677 0.1835 0.3429 0.071 Uiso 1 1 calc R . .
H32B H 0.5102 0.3125 0.3667 0.071 Uiso 1 1 calc R . .
H32C H 0.4847 0.2656 0.2939 0.071 Uiso 1 1 calc R . .
C40 C 0.15006(9) 0.0056(2) 0.29709(10) 0.0304(4) Uani 1 1 d . . .
H40 H 0.1112 -0.0102 0.2956 0.036 Uiso 1 1 calc R . .
C41 C 0.26139(9) -0.04122(19) 0.36234(9) 0.0283(4) Uani 1 1 d . . .
C42 C 0.20004(9) -0.0491(2) 0.35212(10) 0.0303(4) Uani 1 1 d . . .
C43 C 0.18498(11) -0.1175(2) 0.39615(12) 0.0431(6) Uani 1 1 d . . .
H43 H 0.1438 -0.1230 0.3891 0.052 Uiso 1 1 calc R . .
C44 C 0.22892(12) -0.1758(3) 0.44879(12) 0.0495(6) Uani 1 1 d . . .
H44 H 0.2189 -0.2179 0.4795 0.059 Uiso 1 1 calc R . .
C45 C 0.28880(11) -0.1729(2) 0.45704(11) 0.0414(6) Uani 1 1 d . . .
H45 H 0.3187 -0.2166 0.4933 0.050 Uiso 1 1 calc R . .
C46 C 0.30698(10) -0.1101(2) 0.41545(10) 0.0312(4) Uani 1 1 d . . .
C47 C 0.37247(10) -0.1191(2) 0.42339(10) 0.0348(5) Uani 1 1 d . . .
C48 C 0.41327(11) -0.2003(3) 0.48280(12) 0.0503(6) Uani 1 1 d . . .
H48A H 0.3961 -0.2896 0.4802 0.060 Uiso 1 1 calc R . .
H48B H 0.4157 -0.1551 0.5212 0.060 Uiso 1 1 calc R . .
H48C H 0.4540 -0.2078 0.4848 0.060 Uiso 1 1 calc R . .
C49 C 0.40111(11) 0.0194(2) 0.43054(15) 0.0576(7) Uani 1 1 d . . .
H49A H 0.3766 0.0738 0.3932 0.069 Uiso 1 1 calc R . .
H49B H 0.4423 0.0106 0.4339 0.069 Uiso 1 1 calc R . .
H49C H 0.4028 0.0624 0.4691 0.069 Uiso 1 1 calc R . .
C50 C 0.37247(11) -0.1920(3) 0.36561(12) 0.0502(6) Uani 1 1 d . . .
H50A H 0.3476 -0.1425 0.3266 0.060 Uiso 1 1 calc R . .
H50B H 0.3557 -0.2818 0.3630 0.060 Uiso 1 1 calc R . .
H50C H 0.4141 -0.1985 0.3701 0.060 Uiso 1 1 calc R . .
C51 C 0.08852(9) 0.1012(2) 0.20051(10) 0.0287(4) Uani 1 1 d . . .
C52 C 0.05626(9) 0.2100(2) 0.20853(11) 0.0355(5) Uani 1 1 d . . .
C53 C -0.00382(10) 0.2259(3) 0.16340(12) 0.0447(6) Uani 1 1 d . . .
H53 H -0.0270 0.2977 0.1679 0.054 Uiso 1 1 calc R . .
C54 C -0.03019(10) 0.1400(3) 0.11248(13) 0.0497(6) Uani 1 1 d . . .
H54 H -0.0715 0.1511 0.0831 0.060 Uiso 1 1 calc R . .
C55 C 0.00348(10) 0.0377(2) 0.10426(11) 0.0430(6) Uani 1 1 d . . .
H55 H -0.0147 -0.0196 0.0684 0.052 Uiso 1 1 calc R . .
C56 C 0.06380(9) 0.0167(2) 0.14774(10) 0.0327(5) Uani 1 1 d . . .
C57 C 0.08371(11) 0.3088(2) 0.26280(12) 0.0426(6) Uani 1 1 d . . .
H57 H 0.1279 0.2878 0.2861 0.051 Uiso 1 1 calc R . .
C58 C 0.05652(16) 0.2949(4) 0.31008(16) 0.0773(10) Uani 1 1 d . . .
H58A H 0.0604 0.2022 0.3248 0.093 Uiso 1 1 calc R . .
H58B H 0.0136 0.3198 0.2893 0.093 Uiso 1 1 calc R . .
H58C H 0.0781 0.3537 0.3467 0.093 Uiso 1 1 calc R . .
C59 C 0.07822(16) 0.4518(3) 0.23836(16) 0.0730(9) Uani 1 1 d . . .
H59A H 0.0968 0.4585 0.2087 0.088 Uiso 1 1 calc R . .
H59B H 0.0990 0.5123 0.2744 0.088 Uiso 1 1 calc R . .
H59C H 0.0353 0.4765 0.2163 0.088 Uiso 1 1 calc R . .
C60 C 0.10022(10) -0.0964(2) 0.13748(10) 0.0363(5) Uani 1 1 d . . .
H60 H 0.1441 -0.0726 0.1611 0.044 Uiso 1 1 calc R . .
C61 C 0.09062(13) -0.2285(2) 0.16503(14) 0.0566(7) Uani 1 1 d . . .
H61A H 0.0991 -0.2158 0.2099 0.068 Uiso 1 1 calc R . .
H61B H 0.1181 -0.2962 0.1619 0.068 Uiso 1 1 calc R . .
H61C H 0.0486 -0.2579 0.1409 0.068 Uiso 1 1 calc R . .
C62 C 0.08667(12) -0.1132(3) 0.06754(12) 0.0512(6) Uani 1 1 d . . .
H62A H 0.0935 -0.0282 0.0508 0.061 Uiso 1 1 calc R . .
H62B H 0.0443 -0.1406 0.0432 0.061 Uiso 1 1 calc R . .
H62C H 0.1135 -0.1815 0.0636 0.061 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
O2 Y O1 159.93(5) . . ?
O2 Y C1 99.23(7) . . ?
O1 Y C1 100.05(6) . . ?
O2 Y N1 97.03(5) . . ?
O1 Y N1 77.30(5) . . ?
C1 Y N1 122.07(6) . . ?
O2 Y N2 75.83(5) . . ?
O1 Y N2 90.62(5) . . ?
C1 Y N2 116.28(6) . . ?
N1 Y N2 121.58(5) . . ?
C1 Si C2 111.02(11) . . ?
C1 Si C3 114.15(11) . . ?
C2 Si C3 106.06(13) . . ?
C1 Si C4 110.81(9) . . ?
C2 Si C4 108.89(11) . . ?
C3 Si C4 105.60(11) . . ?
C11 O1 Y 138.02(12) . . ?
C41 O2 Y 145.20(13) . . ?
C10 N1 C21 113.79(16) . . ?
C10 N1 Y 124.05(13) . . ?
C21 N1 Y 122.15(12) . . ?
C40 N2 C51 112.93(16) . . ?
C40 N2 Y 125.26(13) . . ?
C51 N2 Y 121.80(12) . . ?
Si C1 Y 131.36(11) . . ?
C5 C4 C9 116.1(2) . . ?
C5 C4 Si 122.32(16) . . ?
C9 C4 Si 121.54(18) . . ?
C4 C5 C6 122.6(2) . . ?
C7 C6 C5 120.0(3) . . ?
C8 C7 C6 119.4(3) . . ?
C7 C8 C9 120.6(3) . . ?
C8 C9 C4 121.4(2) . . ?
N1 C10 C12 129.94(18) . . ?
O1 C11 C12 119.06(17) . . ?
O1 C11 C16 121.99(17) . . ?
C12 C11 C16 118.94(17) . . ?
C13 C12 C11 120.13(19) . . ?
C13 C12 C10 115.46(18) . . ?
C11 C12 C10 124.36(18) . . ?
C14 C13 C12 120.4(2) . . ?
C13 C14 C15 119.3(2) . . ?
C16 C15 C14 123.4(2) . . ?
C15 C16 C11 117.74(18) . . ?
C15 C16 C17 120.80(18) . . ?
C11 C16 C17 121.45(17) . . ?
C16 C17 C19 108.69(17) . . ?
C16 C17 C18 112.40(18) . . ?
C19 C17 C18 107.96(18) . . ?
C16 C17 C20 110.96(17) . . ?
C19 C17 C20 110.04(19) . . ?
C18 C17 C20 106.74(19) . . ?
C26 C21 C22 121.88(19) . . ?
C26 C21 N1 119.35(18) . . ?
C22 C21 N1 118.77(18) . . ?
C23 C22 C21 117.8(2) . . ?
C23 C22 C27 120.7(2) . . ?
C21 C22 C27 121.46(19) . . ?
C24 C23 C22 121.1(2) . . ?
C23 C24 C25 120.2(2) . . ?
C24 C25 C26 121.5(2) . . ?
C25 C26 C21 117.4(2) . . ?
C25 C26 C30 120.1(2) . . ?
C21 C26 C30 122.45(18) . . ?
C22 C27 C28 110.0(2) . . ?
C22 C27 C29 113.0(2) . . ?
C28 C27 C29 110.8(2) . . ?
C26 C30 C31 111.8(2) . . ?
C26 C30 C32 112.3(2) . . ?
C31 C30 C32 109.9(2) . . ?
N2 C40 C42 130.34(18) . . ?
O2 C41 C42 118.94(17) . . ?
O2 C41 C46 121.68(18) . . ?
C42 C41 C46 119.37(18) . . ?
C43 C42 C41 119.85(19) . . ?
C43 C42 C40 116.22(19) . . ?
C41 C42 C40 123.89(18) . . ?
C44 C43 C42 120.6(2) . . ?
C43 C44 C45 119.2(2) . . ?
C46 C45 C44 123.6(2) . . ?
C45 C46 C41 117.2(2) . . ?
C45 C46 C47 121.76(19) . . ?
C41 C46 C47 120.98(18) . . ?
C50 C47 C49 110.7(2) . . ?
C50 C47 C46 108.70(18) . . ?
C49 C47 C46 111.37(18) . . ?
C50 C47 C48 106.79(19) . . ?
C49 C47 C48 107.06(19) . . ?
C46 C47 C48 112.10(18) . . ?
C56 C51 C52 122.25(19) . . ?
C56 C51 N2 118.13(18) . . ?
C52 C51 N2 119.61(19) . . ?
C53 C52 C51 117.3(2) . . ?
C53 C52 C57 119.6(2) . . ?
C51 C52 C57 123.13(19) . . ?
C54 C53 C52 121.5(2) . . ?
C53 C54 C55 119.9(2) . . ?
C54 C55 C56 121.2(2) . . ?
C51 C56 C55 117.7(2) . . ?
C51 C56 C60 121.99(18) . . ?
C55 C56 C60 120.3(2) . . ?
C52 C57 C58 111.6(2) . . ?
C52 C57 C59 111.6(2) . . ?
C58 C57 C59 111.1(2) . . ?
C62 C60 C56 112.24(19) . . ?
C62 C60 C61 110.5(2) . . ?
C56 C60 C61 111.79(19) . . ?
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 O2 2.1342(13) . ?
Y O1 2.1473(13) . ?
Y C1 2.384(2) . ?
Y N1 2.4238(16) . ?
Y N2 2.4420(15) . ?
Si C1 1.838(2) . ?
Si C2 1.871(2) . ?
Si C3 1.882(2) . ?
Si C4 1.887(2) . ?
O1 C11 1.319(2) . ?
O2 C41 1.315(2) . ?
N1 C10 1.296(3) . ?
N1 C21 1.457(2) . ?
N2 C40 1.300(3) . ?
N2 C51 1.459(2) . ?
C4 C5 1.385(3) . ?
C4 C9 1.397(3) . ?
C5 C6 1.385(4) . ?
C6 C7 1.368(4) . ?
C7 C8 1.366(4) . ?
C8 C9 1.392(4) . ?
C10 C12 1.441(3) . ?
C11 C12 1.422(3) . ?
C11 C16 1.427(3) . ?
C12 C13 1.412(3) . ?
C13 C14 1.363(3) . ?
C14 C15 1.393(3) . ?
C15 C16 1.382(3) . ?
C16 C17 1.533(3) . ?
C17 C19 1.534(3) . ?
C17 C18 1.535(3) . ?
C17 C20 1.536(3) . ?
C21 C26 1.401(3) . ?
C21 C22 1.405(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.515(3) . ?
C23 C24 1.374(4) . ?
C24 C25 1.377(3) . ?
C25 C26 1.394(3) . ?
C26 C30 1.520(3) . ?
C27 C28 1.526(4) . ?
C27 C29 1.527(4) . ?
C30 C31 1.528(4) . ?
C30 C32 1.532(3) . ?
C40 C42 1.441(3) . ?
C41 C42 1.417(3) . ?
C41 C46 1.432(3) . ?
C42 C43 1.408(3) . ?
C43 C44 1.362(3) . ?
C44 C45 1.393(3) . ?
C45 C46 1.380(3) . ?
C46 C47 1.534(3) . ?
C47 C50 1.529(3) . ?
C47 C49 1.531(3) . ?
C47 C48 1.540(3) . ?
C51 C56 1.395(3) . ?
C51 C52 1.405(3) . ?
C52 C53 1.397(3) . ?
C52 C57 1.513(3) . ?
C53 C54 1.378(4) . ?
C54 C55 1.380(4) . ?
C55 C56 1.397(3) . ?
C56 C60 1.524(3) . ?
C57 C58 1.519(3) . ?
C57 C59 1.527(4) . ?
C60 C62 1.522(3) . ?
C60 C61 1.533(3) . ?
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
O2 Y O1 C11 107.1(2) . . . . ?
C1 Y O1 C11 -89.16(18) . . . . ?
N1 Y O1 C11 31.68(17) . . . . ?
N2 Y O1 C11 153.99(18) . . . . ?
O1 Y O2 C41 43.4(3) . . . . ?
C1 Y O2 C41 -120.4(2) . . . . ?
N1 Y O2 C41 115.5(2) . . . . ?
N2 Y O2 C41 -5.4(2) . . . . ?
O2 Y N1 C10 -170.47(16) . . . . ?
O1 Y N1 C10 -10.03(16) . . . . ?
C1 Y N1 C10 83.98(17) . . . . ?
N2 Y N1 C10 -92.82(16) . . . . ?
O2 Y N1 C21 8.34(15) . . . . ?
O1 Y N1 C21 168.79(15) . . . . ?
C1 Y N1 C21 -97.20(15) . . . . ?
N2 Y N1 C21 86.00(15) . . . . ?
O2 Y N2 C40 6.67(16) . . . . ?
O1 Y N2 C40 -158.36(16) . . . . ?
C1 Y N2 C40 100.10(17) . . . . ?
N1 Y N2 C40 -82.92(17) . . . . ?
O2 Y N2 C51 -174.07(15) . . . . ?
O1 Y N2 C51 20.91(15) . . . . ?
C1 Y N2 C51 -80.63(16) . . . . ?
N1 Y N2 C51 96.34(15) . . . . ?
C2 Si C1 Y 66.57(17) . . . . ?
C3 Si C1 Y -173.63(14) . . . . ?
C4 Si C1 Y -54.57(17) . . . . ?
O2 Y C1 Si -86.83(14) . . . . ?
O1 Y C1 Si 98.77(14) . . . . ?
N1 Y C1 Si 17.54(18) . . . . ?
N2 Y C1 Si -165.51(12) . . . . ?
C1 Si C4 C5 -15.3(2) . . . . ?
C2 Si C4 C5 -137.64(19) . . . . ?
C3 Si C4 C5 108.8(2) . . . . ?
C1 Si C4 C9 167.24(19) . . . . ?
C2 Si C4 C9 44.9(2) . . . . ?
C3 Si C4 C9 -68.7(2) . . . . ?
C9 C4 C5 C6 0.0(4) . . . . ?
Si C4 C5 C6 -177.6(2) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 C4 -0.3(4) . . . . ?
C5 C4 C9 C8 0.3(4) . . . . ?
Si C4 C9 C8 177.9(2) . . . . ?
C21 N1 C10 C12 176.0(2) . . . . ?
Y N1 C10 C12 -5.1(3) . . . . ?
Y O1 C11 C12 -33.6(3) . . . . ?
Y O1 C11 C16 145.55(15) . . . . ?
O1 C11 C12 C13 -178.66(18) . . . . ?
C16 C11 C12 C13 2.2(3) . . . . ?
O1 C11 C12 C10 3.9(3) . . . . ?
C16 C11 C12 C10 -175.25(18) . . . . ?
N1 C10 C12 C13 -164.4(2) . . . . ?
N1 C10 C12 C11 13.1(4) . . . . ?
C11 C12 C13 C14 -3.3(3) . . . . ?
C10 C12 C13 C14 174.3(2) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 C11 -2.0(3) . . . . ?
C14 C15 C16 C17 177.4(2) . . . . ?
O1 C11 C16 C15 -178.76(17) . . . . ?
C12 C11 C16 C15 0.4(3) . . . . ?
O1 C11 C16 C17 1.9(3) . . . . ?
C12 C11 C16 C17 -178.94(17) . . . . ?
C15 C16 C17 C19 -116.8(2) . . . . ?
C11 C16 C17 C19 62.5(2) . . . . ?
C15 C16 C17 C18 2.6(3) . . . . ?
C11 C16 C17 C18 -178.07(19) . . . . ?
C15 C16 C17 C20 122.1(2) . . . . ?
C11 C16 C17 C20 -58.6(2) . . . . ?
C10 N1 C21 C26 -77.8(2) . . . . ?
Y N1 C21 C26 103.28(18) . . . . ?
C10 N1 C21 C22 101.9(2) . . . . ?
Y N1 C21 C22 -77.0(2) . . . . ?
C26 C21 C22 C23 2.5(3) . . . . ?
N1 C21 C22 C23 -177.24(18) . . . . ?
C26 C21 C22 C27 179.4(2) . . . . ?
N1 C21 C22 C27 -0.3(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C27 C22 C23 C24 -176.9(2) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C21 2.0(3) . . . . ?
C24 C25 C26 C30 -177.9(2) . . . . ?
C22 C21 C26 C25 -3.5(3) . . . . ?
N1 C21 C26 C25 176.20(18) . . . . ?
C22 C21 C26 C30 176.4(2) . . . . ?
N1 C21 C26 C30 -3.9(3) . . . . ?
C23 C22 C27 C28 85.8(3) . . . . ?
C21 C22 C27 C28 -91.1(3) . . . . ?
C23 C22 C27 C29 -38.7(3) . . . . ?
C21 C22 C27 C29 144.4(2) . . . . ?
C25 C26 C30 C31 -81.9(3) . . . . ?
C21 C26 C30 C31 98.2(2) . . . . ?
C25 C26 C30 C32 42.1(3) . . . . ?
C21 C26 C30 C32 -137.8(2) . . . . ?
C51 N2 C40 C42 175.5(2) . . . . ?
Y N2 C40 C42 -5.1(3) . . . . ?
Y O2 C41 C42 0.8(3) . . . . ?
Y O2 C41 C46 -179.98(16) . . . . ?
O2 C41 C42 C43 -177.0(2) . . . . ?
C46 C41 C42 C43 3.8(3) . . . . ?
O2 C41 C42 C40 5.4(3) . . . . ?
C46 C41 C42 C40 -173.92(19) . . . . ?
N2 C40 C42 C43 179.8(2) . . . . ?
N2 C40 C42 C41 -2.5(4) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C40 C42 C43 C44 178.2(2) . . . . ?
C42 C43 C44 C45 -3.2(4) . . . . ?
C43 C44 C45 C46 2.1(4) . . . . ?
C44 C45 C46 C41 2.0(3) . . . . ?
C44 C45 C46 C47 -174.9(2) . . . . ?
O2 C41 C46 C45 175.92(19) . . . . ?
C42 C41 C46 C45 -4.8(3) . . . . ?
O2 C41 C46 C47 -7.2(3) . . . . ?
C42 C41 C46 C47 172.09(18) . . . . ?
C45 C46 C47 C50 115.9(2) . . . . ?
C41 C46 C47 C50 -60.8(3) . . . . ?
C45 C46 C47 C49 -121.8(2) . . . . ?
C41 C46 C47 C49 61.4(3) . . . . ?
C45 C46 C47 C48 -1.9(3) . . . . ?
C41 C46 C47 C48 -178.7(2) . . . . ?
C40 N2 C51 C56 -96.7(2) . . . . ?
Y N2 C51 C56 84.0(2) . . . . ?
C40 N2 C51 C52 82.3(2) . . . . ?
Y N2 C51 C52 -97.07(19) . . . . ?
C56 C51 C52 C53 4.2(3) . . . . ?
N2 C51 C52 C53 -174.73(18) . . . . ?
C56 C51 C52 C57 -175.4(2) . . . . ?
N2 C51 C52 C57 5.7(3) . . . . ?
C51 C52 C53 C54 -1.0(3) . . . . ?
C57 C52 C53 C54 178.6(2) . . . . ?
C52 C53 C54 C55 -1.9(4) . . . . ?
C53 C54 C55 C56 1.8(4) . . . . ?
C52 C51 C56 C55 -4.3(3) . . . . ?
N2 C51 C56 C55 174.62(18) . . . . ?
C52 C51 C56 C60 176.59(19) . . . . ?
N2 C51 C56 C60 -4.5(3) . . . . ?
C54 C55 C56 C51 1.3(3) . . . . ?
C54 C55 C56 C60 -179.6(2) . . . . ?
C53 C52 C57 C58 70.0(3) . . . . ?
C51 C52 C57 C58 -110.4(3) . . . . ?
C53 C52 C57 C59 -55.0(3) . . . . ?
C51 C52 C57 C59 124.5(3) . . . . ?
C51 C56 C60 C62 -141.8(2) . . . . ?
C55 C56 C60 C62 39.1(3) . . . . ?
C51 C56 C60 C61 93.4(2) . . . . ?
C55 C56 C60 C61 -85.7(3) . . . . ?
