#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004574.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_7004574
loop_
_publ_author_name
'Liu, Qiancai'
'Meermann, Christian'
'Görlitzer, Hans W.'
'Runte, Oliver'
'Herdtweck, Eberhardt'
'Sirsch, Peter'
'Törnroos, Karl W.'
'Anwander, Reiner'
_publ_section_title
;
 Cationic rare-earth metal SALEN complexes
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6170
_journal_page_last               6178
_journal_paper_doi               10.1039/b808781d
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C43 H74 N3 O3 Si2 Y'
_chemical_formula_sum            'C43 H74 N3 O3 Si2 Y'
_chemical_formula_weight         826.14
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.4807(11)
_cell_angle_beta                 94.9988(8)
_cell_angle_gamma                93.8614(12)
_cell_formula_units_Z            2
_cell_length_a                   12.0101(2)
_cell_length_b                   12.7094(2)
_cell_length_c                   18.3604(3)
_cell_measurement_reflns_used    95031
_cell_measurement_temperature    183
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.04
_cell_volume                     2735.40(8)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (C. Giacovazzo, 1992)'
_diffrn_ambient_temperature      183
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'KappaCCD (Nonius)'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47530
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sortav (R.H. Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    'see _refine_special_details'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+2.2351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                8978
_reflns_number_total             10853
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b808781d.txt
_cod_data_source_block           Compound2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7004574
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Y Y Uani -0.04638(1) 0.58102(1) 0.26608(1) 1.000 0.0289(1) . .
Si1 Si Uani -0.26004(5) 0.68259(5) 0.19471(3) 1.000 0.0413(2) . .
Si2 Si Uani -0.28792(9) 0.44571(8) 0.14400(6) 0.668(3) 0.0465(4) . .
O1 O Uani 0.09393(11) 0.66815(11) 0.34147(7) 1.000 0.0339(4) . .
O2 O Uani 0.05599(11) 0.45938(11) 0.21989(7) 1.000 0.0351(4) . .
O3 O Uani 0.02207(12) 0.69316(11) 0.18453(8) 1.000 0.0401(5) . .
N1 N Uani -0.21026(15) 0.56047(14) 0.18730(10) 1.000 0.0410(6) . .
N2 N Uani -0.10147(13) 0.42659(13) 0.32089(9) 1.000 0.0345(5) . .
N3 N Uani -0.12307(13) 0.65324(12) 0.38268(9) 1.000 0.0314(5) . .
C1 C Uani 0.12307(16) 0.73192(15) 0.40568(10) 1.000 0.0308(6) . .
C2 C Uani 0.04015(16) 0.76681(15) 0.45283(11) 1.000 0.0325(6) . .
C3 C Uani 0.06937(17) 0.84148(15) 0.52005(11) 1.000 0.0359(6) . .
C4 C Uani 0.17797(18) 0.87971(16) 0.54390(11) 1.000 0.0374(7) . .
C5 C Uani 0.26066(17) 0.83886(16) 0.49818(11) 1.000 0.0386(6) . .
C6 C Uani 0.23828(16) 0.76757(16) 0.43107(11) 1.000 0.0335(6) . .
C7 C Uani 0.2126(2) 0.96467(17) 0.61503(13) 1.000 0.0456(7) . .
C8 C Uani 0.2704(3) 1.0627(2) 0.59425(17) 1.000 0.0729(10) . .
C9 C Uani 0.1110(2) 0.9998(2) 0.65509(15) 1.000 0.0693(10) . .
C10 C Uani 0.2918(3) 0.9179(2) 0.66888(16) 1.000 0.0807(11) . .
C11 C Uani 0.33225(16) 0.72774(17) 0.38442(11) 1.000 0.0383(7) . .
C12 C Uani 0.44802(19) 0.7756(3) 0.42122(15) 1.000 0.0664(9) . .
C13 C Uani 0.33130(19) 0.60462(18) 0.37379(12) 1.000 0.0458(7) . .
C14 C Uani 0.31651(18) 0.76008(18) 0.30739(12) 1.000 0.0443(7) . .
C15 C Uani -0.07501(16) 0.72263(15) 0.43845(11) 1.000 0.0331(6) . .
C16 C Uani -0.23773(15) 0.61163(16) 0.39041(11) 1.000 0.0346(6) . .
C17 C Uani -0.24258(16) 0.49957(17) 0.41063(11) 1.000 0.0359(6) . .
C18 C Uani -0.36522(17) 0.47127(19) 0.42332(13) 1.000 0.0452(7) . .
C19 C Uani -0.16551(18) 0.49884(19) 0.48161(12) 1.000 0.0460(8) . .
C20 C Uani -0.21444(17) 0.41365(16) 0.34638(12) 1.000 0.0398(7) . .
C21 C Uani -0.03630(17) 0.35242(16) 0.32991(11) 1.000 0.0370(6) . .
C22 C Uani 0.07104(16) 0.33364(15) 0.30058(11) 1.000 0.0339(6) . .
C23 C Uani 0.13161(18) 0.25486(16) 0.32784(11) 1.000 0.0387(7) . .
C24 C Uani 0.22939(18) 0.22331(17) 0.30025(12) 1.000 0.0398(7) . .
C25 C Uani 0.26324(17) 0.26943(17) 0.24083(11) 1.000 0.0392(7) . .
C26 C Uani 0.20643(16) 0.34461(16) 0.21012(11) 1.000 0.0343(6) . .
C27 C Uani 0.10994(16) 0.38239(15) 0.24289(11) 1.000 0.0323(6) . .
C28 C Uani 0.3014(2) 0.1446(2) 0.33294(13) 1.000 0.0528(8) . .
C29 C Uani 0.2343(4) 0.0768(4) 0.3765(3) 1.000 0.147(2) . .
C30 C Uani 0.3979(4) 0.2105(3) 0.3839(3) 1.000 0.173(3) . .
C31 C Uani 0.3510(3) 0.0689(2) 0.27427(16) 1.000 0.0694(11) . .
C32 C Uani 0.24720(17) 0.38765(17) 0.14254(11) 1.000 0.0378(6) . .
C33 C Uani 0.3466(2) 0.3298(2) 0.11222(13) 1.000 0.0541(8) . .
C34 C Uani 0.15141(18) 0.36861(18) 0.07893(11) 1.000 0.0423(7) . .
C35 C Uani 0.2850(2) 0.50767(18) 0.16507(13) 1.000 0.0484(8) . .
C36 C Uani -0.2527(2) 0.7540(2) 0.11450(14) 1.000 0.0547(8) . .
C37 C Uani -0.4076(2) 0.6908(3) 0.22030(16) 1.000 0.0713(10) . .
C38A C Uani -0.2038(3) 0.3274(2) 0.13255(18) 0.668(3) 0.0846(13) . .
C39A C Uani -0.3632(3) 0.4552(3) 0.05270(17) 0.668(3) 0.0841(11) . .
C40 C Uani 0.0562(2) 0.80721(17) 0.20260(13) 1.000 0.0483(8) . .
C41 C Uani 0.1373(2) 0.8242(2) 0.14683(15) 1.000 0.0665(10) . .
C42 C Uani 0.0855(3) 0.7486(3) 0.07753(16) 1.000 0.0780(11) . .
C43 C Uani 0.0339(2) 0.6546(2) 0.10599(12) 1.000 0.0507(8) . .
C39B C Uani -0.3632(3) 0.4552(3) 0.05270(17) 0.332(3) 0.0841(11) . .
Si3 Si Uani -0.2304(2) 0.45300(16) 0.10741(12) 0.332(3) 0.0459(7) . .
C38B C Uani -0.2038(3) 0.3274(2) 0.13255(18) 0.332(3) 0.0846(13) . .
H3 H Uiso 0.01170 0.86580 0.54950 1.000 0.0430 calc R
H5 H Uiso 0.33690 0.86220 0.51490 1.000 0.0460 calc R
H8A H Uiso 0.33790 1.04290 0.57050 1.000 0.1090 calc R
H8B H Uiso 0.29140 1.11750 0.63920 1.000 0.1090 calc R
H9C H Uiso 0.05710 1.02580 0.62060 1.000 0.1040 calc R
H10A H Uiso 0.35450 0.88950 0.64300 1.000 0.1210 calc R
H10B H Uiso 0.25060 0.85990 0.68670 1.000 0.1210 calc R
H10C H Uiso 0.32070 0.97440 0.71130 1.000 0.1210 calc R
H8C H Uiso 0.21940 1.09140 0.55960 1.000 0.1090 calc R
H9A H Uiso 0.13540 1.05760 0.69780 1.000 0.1040 calc R
H9B H Uiso 0.07520 0.93870 0.67250 1.000 0.1040 calc R
H13A H Uiso 0.38870 0.57990 0.34140 1.000 0.0690 calc R
H13B H Uiso 0.25740 0.57170 0.35090 1.000 0.0690 calc R
H13C H Uiso 0.34720 0.58400 0.42230 1.000 0.0690 calc R
H14A H Uiso 0.31840 0.83850 0.31380 1.000 0.0660 calc R
H14B H Uiso 0.24410 0.72780 0.28140 1.000 0.0660 calc R
H14C H Uiso 0.37700 0.73450 0.27810 1.000 0.0660 calc R
H15 H Uiso -0.12230 0.74840 0.47540 1.000 0.0400 calc R
H16A H Uiso -0.28500 0.60840 0.34300 1.000 0.0420 calc R
H16B H Uiso -0.26930 0.66190 0.42950 1.000 0.0420 calc R
H18A H Uiso -0.41440 0.47450 0.37840 1.000 0.0680 calc R
H18B H Uiso -0.38630 0.52270 0.46540 1.000 0.0680 calc R
H18C H Uiso -0.37300 0.39860 0.43420 1.000 0.0680 calc R
H19A H Uiso -0.08750 0.51540 0.47290 1.000 0.0690 calc R
H19B H Uiso -0.17370 0.42770 0.49500 1.000 0.0690 calc R
H19C H Uiso -0.18610 0.55300 0.52230 1.000 0.0690 calc R
H20A H Uiso -0.22290 0.34300 0.36170 1.000 0.0480 calc R
H20B H Uiso -0.27080 0.41180 0.30340 1.000 0.0480 calc R
H21 H Uiso -0.06160 0.30350 0.35960 1.000 0.0440 calc R
H23 H Uiso 0.10400 0.22280 0.36630 1.000 0.0460 calc R
H25 H Uiso 0.32980 0.24740 0.22030 1.000 0.0470 calc R
H29A H Uiso 0.16710 0.04150 0.34520 1.000 0.2190 calc R
H29B H Uiso 0.21210 0.12280 0.42080 1.000 0.2190 calc R
H29C H Uiso 0.28040 0.02220 0.39180 1.000 0.2190 calc R
H30A H Uiso 0.45470 0.16300 0.39640 1.000 0.2600 calc R
H30B H Uiso 0.36970 0.24660 0.42960 1.000 0.2600 calc R
H30C H Uiso 0.43150 0.26430 0.35850 1.000 0.2600 calc R
H31A H Uiso 0.29110 0.03210 0.23690 1.000 0.1040 calc R
H31B H Uiso 0.38950 0.01580 0.29730 1.000 0.1040 calc R
H31C H Uiso 0.40470 0.10940 0.25040 1.000 0.1040 calc R
H33A H Uiso 0.36600 0.35540 0.06730 1.000 0.0810 calc R
H33B H Uiso 0.32590 0.25220 0.10000 1.000 0.0810 calc R
H33C H Uiso 0.41140 0.34480 0.15000 1.000 0.0810 calc R
H34A H Uiso 0.08600 0.40390 0.09640 1.000 0.0630 calc R
H34B H Uiso 0.13110 0.29130 0.06300 1.000 0.0630 calc R
H34C H Uiso 0.17610 0.39850 0.03680 1.000 0.0630 calc R
H35A H Uiso 0.34990 0.51810 0.20270 1.000 0.0730 calc R
H35B H Uiso 0.22350 0.54630 0.18570 1.000 0.0730 calc R
H35C H Uiso 0.30580 0.53540 0.12120 1.000 0.0730 calc R
H36A H Uiso -0.17560 0.75760 0.10080 1.000 0.0820 calc R
H36B H Uiso -0.27540 0.82690 0.12880 1.000 0.0820 calc R
H36C H Uiso -0.30310 0.71490 0.07190 1.000 0.0820 calc R
H37A H Uiso -0.45980 0.65020 0.17920 1.000 0.1070 calc R
H37B H Uiso -0.42480 0.76600 0.22990 1.000 0.1070 calc R
H37C H Uiso -0.41530 0.66030 0.26510 1.000 0.1070 calc R
H38A H Uiso -0.16400 0.32290 0.18060 0.668(3) 0.1270 calc R
H38B H Uiso -0.14930 0.33510 0.09670 0.668(3) 0.1270 calc R
H38C H Uiso -0.25360 0.26200 0.11430 0.668(3) 0.1270 calc R
H39A H Uiso -0.40760 0.51760 0.05890 0.668(3) 0.1260 calc R
H39B H Uiso -0.41310 0.38980 0.03410 0.668(3) 0.1260 calc R
H39C H Uiso -0.30860 0.46320 0.01700 0.668(3) 0.1260 calc R
H40A H Uiso 0.09310 0.82780 0.25410 1.000 0.0580 calc R
H40B H Uiso -0.00910 0.84980 0.19750 1.000 0.0580 calc R
H41A H Uiso 0.14230 0.89950 0.13940 1.000 0.0800 calc R
H41B H Uiso 0.21310 0.80510 0.16260 1.000 0.0800 calc R
H42A H Uiso 0.14320 0.72580 0.04400 1.000 0.0930 calc R
H42B H Uiso 0.02760 0.78280 0.05030 1.000 0.0930 calc R
H43A H Uiso -0.04020 0.62900 0.07820 1.000 0.0610 calc R
H43B H Uiso 0.08300 0.59460 0.10010 1.000 0.0610 calc R
H44 H Uiso -0.19040 0.75050 0.25620 1.000 0.0540 calc R
H45 H Uiso -0.37300 0.42520 0.19220 0.668(3) 0.0600 calc R
H12A H Uiso 0.45230 0.85390 0.42650 1.000 0.1000 calc R
H12B H Uiso 0.50560 0.74710 0.39030 1.000 0.1000 calc R
H12C H Uiso 0.46050 0.75650 0.47050 1.000 0.1000 calc R
H38D H Uiso -0.13040 0.33420 0.16160 0.332(3) 0.1270 calc R
H38E H Uiso -0.20410 0.27270 0.08740 0.332(3) 0.1270 calc R
H38F H Uiso -0.26220 0.30640 0.16240 0.332(3) 0.1270 calc R
H39D H Uiso -0.37020 0.52730 0.04180 0.332(3) 0.1260 calc R
H39E H Uiso -0.42490 0.43640 0.08080 0.332(3) 0.1260 calc R
H39F H Uiso -0.36630 0.40320 0.00590 0.332(3) 0.1260 calc R
H46 H Uiso -0.14430 0.47500 0.06020 0.332(3) 0.0600 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Y Y -2.7962 3.5667 '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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Y O1 126.76(4) . . . yes
Si1 Y O2 132.04(4) . . . yes
Si1 Y O3 72.65(4) . . . yes
Si1 Y N1 29.97(5) . . . yes
Si1 Y N2 112.27(4) . . . yes
Si1 Y N3 82.23(4) . . . yes
O1 Y O2 92.38(5) . . . yes
O1 Y O3 81.99(5) . . . yes
O1 Y N1 156.55(6) . . . yes
O1 Y N2 105.22(5) . . . yes
O1 Y N3 73.44(5) . . . yes
O2 Y O3 89.28(5) . . . yes
O2 Y N1 106.58(6) . . . yes
O2 Y N2 75.77(5) . . . yes
O2 Y N3 141.21(5) . . . yes
O3 Y N1 84.53(6) . . . yes
O3 Y N2 163.50(5) . . . yes
O3 Y N3 122.80(5) . . . yes
N1 Y N2 92.97(6) . . . yes
N1 Y N3 98.36(6) . . . yes
N2 Y N3 73.69(5) . . . yes
Y Si1 N1 43.13(6) . . . yes
Y Si1 C36 122.72(8) . . . yes
Y Si1 C37 131.95(10) . . . yes
N1 Si1 C36 118.35(10) . . . yes
N1 Si1 C37 115.93(14) . . . yes
C36 Si1 C37 105.30(13) . . . yes
N1 Si2 C38A 112.35(13) . . . yes
N1 Si2 C39A 114.08(14) . . . yes
C38A Si2 C39A 109.68(16) . . . yes
C38B Si3 C39B 115.5(2) . . . yes
N1 Si3 C38B 111.37(16) . . . yes
N1 Si3 C39B 111.70(17) . . . yes
Y Si1 H44 62.74 . . . no
N1 Si1 H44 105.39 . . . no
C36 Si1 H44 105.36 . . . no
C37 Si1 H44 105.33 . . . no
C39A Si2 H45 106.74 . . . no
N1 Si2 H45 106.76 . . . no
C38A Si2 H45 106.76 . . . no
C39B Si3 H46 105.81 . . . no
N1 Si3 H46 105.83 . . . no
C38B Si3 H46 105.80 . . . no
Y O1 C1 145.16(12) . . . yes
Y O2 C27 137.09(12) . . . yes
Y O3 C43 123.84(13) . . . yes
Y O3 C40 127.57(12) . . . yes
C40 O3 C43 108.58(16) . . . yes
Y N1 Si2 129.17(10) . . . yes
Si1 N1 Si3 127.05(13) . . . yes
Y N1 Si1 106.90(9) . . . yes
Si1 N1 Si2 122.57(12) . . . yes
Y N1 Si3 119.68(12) . . . yes
Y N2 C20 120.71(12) . . . yes
C20 N2 C21 115.89(17) . . . yes
Y N2 C21 123.40(13) . . . yes
C15 N3 C16 115.74(16) . . . yes
Y N3 C16 116.17(12) . . . yes
Y N3 C15 128.09(13) . . . yes
C2 C1 C6 118.05(17) . . . no
O1 C1 C2 120.06(17) . . . yes
O1 C1 C6 121.88(17) . . . yes
C1 C2 C3 120.74(18) . . . no
C3 C2 C15 116.65(18) . . . no
C1 C2 C15 122.42(18) . . . no
C2 C3 C4 122.07(19) . . . no
C5 C4 C7 120.04(19) . . . no
C3 C4 C7 123.58(19) . . . no
C3 C4 C5 116.37(18) . . . no
C4 C5 C6 124.79(19) . . . no
C1 C6 C11 120.46(17) . . . no
C1 C6 C5 117.78(18) . . . no
C5 C6 C11 121.76(18) . . . no
C9 C7 C10 108.2(2) . . . no
C4 C7 C9 111.73(19) . . . no
C4 C7 C8 109.2(2) . . . no
C4 C7 C10 109.62(19) . . . no
C8 C7 C9 107.9(2) . . . no
C8 C7 C10 110.2(2) . . . no
C13 C11 C14 109.09(17) . . . no
C12 C11 C14 107.56(19) . . . no
C6 C11 C12 112.02(18) . . . no
C6 C11 C13 110.35(17) . . . no
C6 C11 C14 110.05(17) . . . no
C12 C11 C13 107.7(2) . . . no
N3 C15 C2 129.33(18) . . . yes
N3 C16 C17 112.69(15) . . . yes
C16 C17 C20 111.90(16) . . . no
C16 C17 C19 111.10(17) . . . no
C16 C17 C18 106.61(17) . . . no
C19 C17 C20 110.75(17) . . . no
C18 C17 C19 109.82(17) . . . no
C18 C17 C20 106.47(17) . . . no
N2 C20 C17 116.77(17) . . . yes
N2 C21 C22 128.59(19) . . . yes
C21 C22 C27 123.29(18) . . . no
C23 C22 C27 120.32(18) . . . no
C21 C22 C23 116.12(18) . . . no
C22 C23 C24 121.87(19) . . . no
C23 C24 C28 122.84(19) . . . no
C23 C24 C25 116.54(19) . . . no
C25 C24 C28 120.60(19) . . . no
C24 C25 C26 124.57(19) . . . no
C27 C26 C32 120.76(18) . . . no
C25 C26 C27 118.19(18) . . . no
C25 C26 C32 121.04(18) . . . no
O2 C27 C22 120.16(17) . . . yes
O2 C27 C26 121.60(17) . . . yes
C22 C27 C26 118.23(18) . . . no
C29 C28 C30 109.9(3) . . . no
C24 C28 C29 111.8(3) . . . no
C30 C28 C31 107.7(3) . . . no
C24 C28 C30 107.5(2) . . . no
C24 C28 C31 112.6(2) . . . no
C29 C28 C31 107.3(3) . . . no
C26 C32 C34 109.38(17) . . . no
C26 C32 C33 112.13(18) . . . no
C34 C32 C35 110.31(18) . . . no
C33 C32 C35 107.84(18) . . . no
C26 C32 C35 109.99(17) . . . no
C33 C32 C34 107.15(17) . . . no
O3 C40 C41 104.23(18) . . . yes
C40 C41 C42 102.4(2) . . . no
C41 C42 C43 104.1(2) . . . no
O3 C43 C42 106.3(2) . . . yes
C2 C3 H3 118.95 . . . no
C4 C3 H3 118.98 . . . no
C6 C5 H5 117.62 . . . no
C4 C5 H5 117.58 . . . no
C7 C8 H8A 109.50 . . . no
C7 C8 H8B 109.49 . . . no
C7 C8 H8C 109.50 . . . no
H8A C8 H8B 109.47 . . . no
H8B C8 H8C 109.41 . . . no
H8A C8 H8C 109.46 . . . no
C7 C9 H9C 109.45 . . . no
C7 C9 H9B 109.56 . . . no
H9B C9 H9C 109.41 . . . no
H9A C9 H9B 109.45 . . . no
H9A C9 H9C 109.43 . . . no
C7 C9 H9A 109.52 . . . no
H10A C10 H10B 109.51 . . . no
H10A C10 H10C 109.45 . . . no
H10B C10 H10C 109.45 . . . no
C7 C10 H10C 109.48 . . . no
C7 C10 H10A 109.49 . . . no
C7 C10 H10B 109.45 . . . no
C11 C12 H12A 109.49 . . . no
H12A C12 H12C 109.48 . . . no
H12B C12 H12C 109.45 . . . no
H12A C12 H12B 109.43 . . . no
C11 C12 H12C 109.50 . . . no
C11 C12 H12B 109.47 . . . no
C11 C13 H13C 109.44 . . . no
C11 C13 H13B 109.46 . . . no
H13B C13 H13C 109.51 . . . no
H13A C13 H13B 109.45 . . . no
H13A C13 H13C 109.50 . . . no
C11 C13 H13A 109.46 . . . no
H14A C14 H14B 109.49 . . . no
H14A C14 H14C 109.53 . . . no
H14B C14 H14C 109.45 . . . no
C11 C14 H14C 109.43 . . . no
C11 C14 H14A 109.43 . . . no
C11 C14 H14B 109.49 . . . no
N3 C15 H15 115.34 . . . no
C2 C15 H15 115.33 . . . no
C17 C16 H16A 109.02 . . . no
C17 C16 H16B 109.08 . . . no
N3 C16 H16A 109.10 . . . no
N3 C16 H16B 109.06 . . . no
H16A C16 H16B 107.77 . . . no
C17 C18 H18A 109.47 . . . no
C17 C18 H18B 109.49 . . . no
H18B C18 H18C 109.49 . . . no
C17 C18 H18C 109.44 . . . no
H18A C18 H18B 109.46 . . . no
H18A C18 H18C 109.48 . . . no
C17 C19 H19A 109.47 . . . no
C17 C19 H19B 109.44 . . . no
C17 C19 H19C 109.48 . . . no
H19B C19 H19C 109.52 . . . no
H19A C19 H19C 109.42 . . . no
H19A C19 H19B 109.50 . . . no
C17 C20 H20A 108.12 . . . no
N2 C20 H20B 108.12 . . . no
N2 C20 H20A 108.12 . . . no
C17 C20 H20B 108.07 . . . no
H20A C20 H20B 107.29 . . . no
N2 C21 H21 115.71 . . . no
C22 C21 H21 115.70 . . . no
C24 C23 H23 119.02 . . . no
C22 C23 H23 119.11 . . . no
C24 C25 H25 117.74 . . . no
C26 C25 H25 117.69 . . . no
C28 C29 H29A 109.55 . . . no
C28 C29 H29B 109.49 . . . no
H29B C29 H29C 109.38 . . . no
H29A C29 H29C 109.45 . . . no
C28 C29 H29C 109.51 . . . no
H29A C29 H29B 109.44 . . . no
C28 C30 H30A 109.48 . . . no
C28 C30 H30B 109.48 . . . no
C28 C30 H30C 109.47 . . . no
H30A C30 H30B 109.49 . . . no
H30A C30 H30C 109.44 . . . no
H30B C30 H30C 109.47 . . . no
C28 C31 H31B 109.44 . . . no
H31A C31 H31C 109.53 . . . no
C28 C31 H31C 109.45 . . . no
H31A C31 H31B 109.44 . . . no
C28 C31 H31A 109.43 . . . no
H31B C31 H31C 109.52 . . . no
H33A C33 H33B 109.49 . . . no
H33A C33 H33C 109.41 . . . no
H33B C33 H33C 109.43 . . . no
C32 C33 H33C 109.53 . . . no
C32 C33 H33A 109.51 . . . no
C32 C33 H33B 109.45 . . . no
C32 C34 H34A 109.52 . . . no
C32 C34 H34B 109.51 . . . no
C32 C34 H34C 109.48 . . . no
H34B C34 H34C 109.46 . . . no
H34A C34 H34B 109.43 . . . no
H34A C34 H34C 109.43 . . . no
C32 C35 H35A 109.46 . . . no
C32 C35 H35B 109.48 . . . no
C32 C35 H35C 109.48 . . . no
H35A C35 H35B 109.47 . . . no
H35B C35 H35C 109.43 . . . no
H35A C35 H35C 109.50 . . . no
Si1 C36 H36C 109.49 . . . no
Si1 C36 H36B 109.42 . . . no
H36B C36 H36C 109.55 . . . no
H36A C36 H36B 109.45 . . . no
H36A C36 H36C 109.45 . . . no
Si1 C36 H36A 109.46 . . . no
H37A C37 H37B 109.45 . . . no
H37A C37 H37C 109.43 . . . no
H37B C37 H37C 109.50 . . . no
Si1 C37 H37C 109.46 . . . no
Si1 C37 H37A 109.46 . . . no
Si1 C37 H37B 109.54 . . . no
Si2 C38A H38A 109.46 . . . no
H38A C38A H38C 109.49 . . . no
H38B C38A H38C 109.51 . . . no
H38A C38A H38B 109.44 . . . no
Si2 C38A H38B 109.42 . . . no
Si2 C38A H38C 109.50 . . . no
Si3 C38B H38F 109.41 . . . no
H38D C38B H38E 109.46 . . . no
H38D C38B H38F 109.57 . . . no
H38E C38B H38F 109.52 . . . no
Si3 C38B H38D 109.41 . . . no
Si3 C38B H38E 109.45 . . . no
Si2 C39A H39A 109.53 . . . no
Si2 C39A H39B 109.46 . . . no
H39A C39A H39C 109.43 . . . no
H39B C39A H39C 109.49 . . . no
H39A C39A H39B 109.44 . . . no
Si2 C39A H39C 109.49 . . . no
H39D C39B H39E 109.42 . . . no
Si3 C39B H39F 109.52 . . . no
Si3 C39B H39D 109.47 . . . no
H39D C39B H39F 109.43 . . . no
H39E C39B H39F 109.49 . . . no
Si3 C39B H39E 109.50 . . . no
H40A C40 H40B 108.89 . . . no
O3 C40 H40A 110.93 . . . no
O3 C40 H40B 110.90 . . . no
C41 C40 H40A 110.93 . . . no
C41 C40 H40B 110.93 . . . no
C40 C41 H41A 111.31 . . . no
C40 C41 H41B 111.24 . . . no
C42 C41 H41A 111.35 . . . no
C42 C41 H41B 111.31 . . . no
H41A C41 H41B 109.18 . . . no
C41 C42 H42A 110.92 . . . no
C41 C42 H42B 110.95 . . . no
C43 C42 H42A 110.92 . . . no
C43 C42 H42B 110.92 . . . no
H42A C42 H42B 108.97 . . . no
O3 C43 H43A 110.52 . . . no
O3 C43 H43B 110.48 . . . no
C42 C43 H43A 110.48 . . . no
C42 C43 H43B 110.42 . . . no
H43A C43 H43B 108.64 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y Si1 3.2317(6) . . yes
Y O1 2.1833(13) . . yes
Y O2 2.1405(14) . . yes
Y O3 2.4046(14) . . yes
Y N1 2.3089(18) . . yes
Y N2 2.4418(17) . . yes
Y N3 2.4529(16) . . yes
Si1 N1 1.6874(19) . . yes
Si1 C36 1.870(3) . . yes
Si1 C37 1.877(3) . . yes
Si2 N1 1.702(2) . . yes
Si2 C38A 1.858(3) . . yes
Si2 C39A 1.862(3) . . yes
Si3 C38B 1.782(3) . . yes
Si3 C39B 1.814(4) . . yes
Si3 N1 1.800(3) . . yes
Si1 H44 1.4501 . . no
Si2 H45 1.4494 . . no
Si3 H46 1.4506 . . no
O1 C1 1.308(2) . . yes
O2 C27 1.321(2) . . yes
O3 C43 1.459(3) . . yes
O3 C40 1.449(3) . . yes
N2 C21 1.289(3) . . yes
N2 C20 1.482(3) . . yes
N3 C15 1.288(3) . . yes
N3 C16 1.470(2) . . yes
C1 C2 1.417(3) . . no
C1 C6 1.437(3) . . no
C2 C15 1.441(3) . . no
C2 C3 1.414(3) . . no
C3 C4 1.366(3) . . no
C4 C7 1.542(3) . . no
C4 C5 1.420(3) . . no
C5 C6 1.384(3) . . no
C6 C11 1.533(3) . . no
C7 C10 1.537(4) . . no
C7 C9 1.530(3) . . no
C7 C8 1.511(4) . . no
C11 C14 1.543(3) . . no
C11 C12 1.527(3) . . no
C11 C13 1.540(3) . . no
C16 C17 1.535(3) . . no
C17 C19 1.533(3) . . no
C17 C18 1.540(3) . . no
C17 C20 1.533(3) . . no
C21 C22 1.458(3) . . no
C22 C27 1.418(3) . . no
C22 C23 1.414(3) . . no
C23 C24 1.375(3) . . no
C24 C25 1.406(3) . . no
C24 C28 1.534(3) . . no
C25 C26 1.383(3) . . no
C26 C27 1.424(3) . . no
C26 C32 1.548(3) . . no
C28 C29 1.517(6) . . no
C28 C30 1.522(5) . . no
C28 C31 1.501(4) . . no
C32 C33 1.537(3) . . no
C32 C34 1.540(3) . . no
C32 C35 1.533(3) . . no
C40 C41 1.507(3) . . no
C41 C42 1.505(4) . . no
C42 C43 1.506(4) . . no
C3 H3 0.9492 . . no
C5 H5 0.9497 . . no
C8 H8B 0.9802 . . no
C8 H8C 0.9796 . . no
C8 H8A 0.9797 . . no
C9 H9A 0.9807 . . no
C9 H9C 0.9812 . . no
C9 H9B 0.9795 . . no
C10 H10A 0.9796 . . no
C10 H10C 0.9791 . . no
C10 H10B 0.9809 . . no
C12 H12B 0.9793 . . no
C12 H12C 0.9804 . . no
C12 H12A 0.9795 . . no
C13 H13A 0.9799 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9806 . . no
C14 H14B 0.9802 . . no
C14 H14C 0.9793 . . no
C15 H15 0.9495 . . no
C16 H16A 0.9897 . . no
C16 H16B 0.9901 . . no
C18 H18B 0.9803 . . no
C18 H18C 0.9800 . . no
C18 H18A 0.9805 . . no
C19 H19B 0.9802 . . no
C19 H19C 0.9804 . . no
C19 H19A 0.9795 . . no
C20 H20A 0.9901 . . no
C20 H20B 0.9897 . . no
C21 H21 0.9501 . . no
C23 H23 0.9497 . . no
C25 H25 0.9507 . . no
C29 H29B 0.9799 . . no
C29 H29C 0.9811 . . no
C29 H29A 0.9795 . . no
C30 H30A 0.9803 . . no
C30 H30C 0.9795 . . no
C30 H30B 0.9796 . . no
C31 H31A 0.9793 . . no
C31 H31C 0.9796 . . no
C31 H31B 0.9797 . . no
C33 H33B 0.9806 . . no
C33 H33C 0.9803 . . no
C33 H33A 0.9804 . . no
C34 H34A 0.9799 . . no
C34 H34C 0.9810 . . no
C34 H34B 0.9804 . . no
C35 H35A 0.9805 . . no
C35 H35C 0.9808 . . no
C35 H35B 0.9798 . . no
C36 H36A 0.9808 . . no
C36 H36B 0.9796 . . no
C36 H36C 0.9801 . . no
C37 H37A 0.9803 . . no
C37 H37B 0.9792 . . no
C37 H37C 0.9797 . . no
C38A H38B 0.9804 . . no
C38A H38C 0.9786 . . no
C38A H38A 0.9791 . . no
C38B H38F 0.9791 . . no
C38B H38D 0.9798 . . no
C38B H38E 0.9798 . . no
C39A H39B 0.9801 . . no
C39A H39C 0.9799 . . no
C39A H39A 0.9803 . . no
C39B H39F 0.9803 . . no
C39B H39D 0.9803 . . no
C39B H39E 0.9798 . . no
C40 H40A 0.9901 . . no
C40 H40B 0.9898 . . no
C41 H41A 0.9896 . . no
C41 H41B 0.9904 . . no
C42 H42A 0.9898 . . no
C42 H42B 0.9908 . . no
C43 H43A 0.9898 . . no
C43 H43B 0.9913 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Y H13B 3.8582 . . no
Y H14B 3.8068 . . no
Y H35B 3.6970 . . no
Y H38A 3.5124 . . no
Y H38D 3.4037 . . no
Si1 Si2 2.9720(12) . . no
Si1 O3 3.4045(16) . . no
Si1 N3 3.7839(17) . . no
Si1 C16 3.852(2) . . no
Si1 C40 3.996(2) . . no
Si1 Si3 3.122(2) . . no
Si2 C20 3.844(2) . . no
Si3 C43 3.948(3) . . no
Si1 H16A 3.0708 . . no
Si1 H39A 3.2531 . . no
Si1 H39D 3.2423 . . no
Si2 H20B 3.0264 . . no
Si2 H37A 3.4318 . . no
Si3 H43A 3.2359 . . no
O1 O3 3.0142(19) . . no
O1 O2 3.1202(19) . . no
O1 C14 3.007(3) . . no
O1 C15 2.853(2) . . no
O1 C40 3.373(3) . . no
O1 N3 2.780(2) . . no
O1 C13 3.053(3) . . no
O2 C34 2.992(2) . . no
O2 O1 3.1202(19) . . no
O2 C35 3.072(3) . . no
O2 O3 3.199(2) . . no
O2 C21 2.889(2) . . no
O2 N2 2.824(2) . . no
O3 N1 3.171(2) . . no
O3 O2 3.199(2) . . no
O3 O1 3.0142(19) . . no
O3 Si1 3.4045(16) . . no
O1 H13B 2.3936 . . no
O1 H40A 2.8062 . . no
O1 H14B 2.3475 . . no
O2 H35B 2.4155 . . no
O2 H34A 2.3158 . . no
O2 H38D 2.6779 . . no
N1 C37 3.024(3) . . no
N1 O3 3.171(2) . . no
N1 C36 3.057(3) . . no
N2 O2 2.824(2) . . no
N2 N3 2.935(2) . . no
N2 C16 3.103(3) . . no
N2 C27 3.057(3) . . no
N2 Si2 3.8359(19) . . no
N3 C20 3.099(3) . . no
N3 O1 2.780(2) . . no
N3 Si1 3.7839(17) . . no
N3 N2 2.935(2) . . no
N3 C1 3.025(2) . . no
N1 H44 2.4997 . . no
N2 H19A 2.7997 . . no
N2 H38D 2.9277 . . no
N2 H38A 2.6889 . . no
N3 H44 2.9028 . . no
N3 H19A 2.6512 . . no
C13 O1 3.053(3) . . no
C14 O1 3.007(3) . . no
C15 C19 3.233(3) . . no
C19 C21 3.590(3) . . no
C19 C15 3.233(3) . . no
C20 Si2 3.844(2) . . no
C21 C19 3.590(3) . . no
C34 O2 2.992(2) . . no
C35 O2 3.072(3) . . no
C38B C39A 3.041(5) . . no
C39B C38A 3.041(5) . . no
C43 Si3 3.948(3) . . no
C1 H14B 2.8049 . . no
C1 H19B 3.0215 . 2_566 no
C1 H13B 2.7823 . . no
C3 H9C 2.7273 . . no
C3 H9B 2.8394 . . no
C5 H8A 2.7490 . . no
C5 H12A 2.7616 . . no
C5 H10A 2.7408 . . no
C5 H12C 2.7335 . . no
C8 H5 2.8949 . . no
C9 H3 2.4907 . . no
C10 H5 2.8944 . . no
C12 H5 2.4207 . . no
C14 H40A 3.0096 . . no
C14 H41B 3.0018 . . no
C15 H19A 2.8158 . . no
C15 H8C 3.0211 . 2_576 no
C18 H13C 3.0352 . 2_566 no
C21 H38A 2.9705 . . no
C23 H29A 2.8430 . . no
C23 H29B 2.7637 . . no
C25 H33B 2.7305 . . no
C25 H31C 2.7563 . . no
C25 H30C 2.8397 . . no
C25 H33C 2.7810 . . no
C25 H31A 3.0457 . . no
C27 H35B 2.8223 . . no
C27 H34A 2.7450 . . no
C29 H23 2.5286 . . no
C30 H12C 2.9863 . 2_666 no
C31 H25 2.6543 . . no
C33 H25 2.4234 . . no
C34 H43B 3.0072 . . no
C34 H43A 3.0779 . 2_565 no
C35 H43B 2.9775 . . no
C37 H14C 2.9300 . 1_455 no
C37 H16A 2.9712 . . no
C40 H14B 2.9109 . . no
C43 H36A 2.9156 . . no
C43 H46 2.9712 . . no
H3 H23 2.5270 . 2_566 no
H3 H9B 2.3203 . . no
H3 H15 2.2856 . . no
H3 C9 2.4907 . . no
H3 H9C 2.2130 . . no
H5 C8 2.8949 . . no
H5 H12A 2.2172 . . no
H5 H12C 2.1803 . . no
H5 H10A 2.3029 . . no
H5 C10 2.8944 . . no
H5 C12 2.4207 . . no
H5 H8A 2.3362 . . no
H8A H5 2.3362 . . no
H8A H10A 2.5618 . . no
H8A C5 2.7490 . . no
H8B H9A 2.3884 . . no
H8B H10C 2.4627 . . no
H8C H9C 2.5001 . . no
H8C C15 3.0211 . 2_576 no
H8C H15 2.5659 . 2_576 no
H9A H10C 2.5394 . . no
H9A H44 2.4565 . 2_576 no
H9A H8B 2.3884 . . no
H9B H10B 2.4067 . . no
H9B C3 2.8394 . . no
H9B H3 2.3203 . . no
H9C H3 2.2130 . . no
H9C H8C 2.5001 . . no
H9C C3 2.7273 . . no
H10A C5 2.7408 . . no
H10A H5 2.3029 . . no
H10A H8A 2.5618 . . no
H10A H30A 2.5571 . 2_666 no
H10B H9B 2.4067 . . no
H10B H20A 2.5592 . 2_566 no
H10C H9A 2.5394 . . no
H10C H8B 2.4627 . . no
H12A C5 2.7616 . . no
H12A H14A 2.4772 . . no
H12A H5 2.2172 . . no
H12B H13A 2.4449 . . no
H12B H14C 2.4387 . . no
H12C H5 2.1803 . . no
H12C H13C 2.4746 . . no
H12C C30 2.9863 . 2_666 no
H12C H30A 2.5637 . 2_666 no
H12C C5 2.7335 . . no
H13A H12B 2.4449 . . no
H13A H14C 2.4639 . . no
H13A H35A 2.5170 . . no
H13B O1 2.3936 . . no
H13B C1 2.7823 . . no
H13B H14B 2.5530 . . no
H13B Y 3.8582 . . no
H13C H18C 2.5929 . 2_566 no
H13C H12C 2.4746 . . no
H13C C18 3.0352 . 2_566 no
H14A H29C 2.5983 . 1_565 no
H14A H31B 2.4358 . 1_565 no
H14A H12A 2.4772 . . no
H14B Y 3.8068 . . no
H14B O1 2.3475 . . no
H14B H41B 2.5591 . . no
H14B C40 2.9109 . . no
H14B H13B 2.5530 . . no
H14B C1 2.8049 . . no
H14B H40A 2.3535 . . no
H14C C37 2.9300 . 1_655 no
H14C H12B 2.4387 . . no
H14C H13A 2.4639 . . no
H15 H16B 2.0440 . . no
H15 H3 2.2856 . . no
H15 H8C 2.5659 . 2_576 no
H16A H20B 2.4938 . . no
H16A H18A 2.4405 . . no
H16A C37 2.9712 . . no
H16A H37C 2.2410 . . no
H16A Si1 3.0708 . . no
H16B H15 2.0440 . . no
H16B H18B 2.4062 . . no
H16B H19C 2.5622 . . no
H18A H16A 2.4405 . . no
H18A H20B 2.3886 . . no
H18B H19C 2.5124 . . no
H18B H16B 2.4062 . . no
H18C H19B 2.5253 . . no
H18C H20A 2.4018 . . no
H18C H13C 2.5929 . 2_566 no
H19A H19A 2.3343 . 2_566 no
H19A N2 2.7997 . . no
H19A N3 2.6512 . . no
H19A C15 2.8158 . . no
H19B H20A 2.4903 . . no
H19B C1 3.0215 . 2_566 no
H19B H18C 2.5253 . . no
H19C H16B 2.5622 . . no
H19C H18B 2.5124 . . no
H20A H18C 2.4018 . . no
H20A H21 2.0355 . . no
H20A H10B 2.5592 . 2_566 no
H20A H19B 2.4903 . . no
H20B Si2 3.0264 . . no
H20B H45 2.3285 . . no
H20B H16A 2.4938 . . no
H20B H18A 2.3886 . . no
H21 H20A 2.0355 . . no
H21 H23 2.3023 . . no
H23 H21 2.3023 . . no
H23 H29A 2.4486 . . no
H23 H29B 2.1819 . . no
H23 C29 2.5286 . . no
H23 H3 2.5270 . 2_566 no
H25 H33C 2.1902 . . no
H25 C33 2.4234 . . no
H25 H33B 2.2172 . . no
H25 C31 2.6543 . . no
H25 H31C 2.1609 . . no
H29A C23 2.8430 . . no
H29A H23 2.4486 . . no
H29A H31A 2.5767 . . no
H29B H30B 2.3532 . . no
H29B C23 2.7637 . . no
H29B H23 2.1819 . . no
H29C H31B 2.2568 . . no
H29C H14A 2.5983 . 1_545 no
H30A H31B 2.3958 . . no
H30A H10A 2.5571 . 2_666 no
H30A H12C 2.5637 . 2_666 no
H30B H29B 2.3532 . . no
H30C H31C 2.5101 . . no
H30C C25 2.8397 . . no
H31A C25 3.0457 . . no
H31A H29A 2.5767 . . no
H31B H30A 2.3958 . . no
H31B H29C 2.2568 . . no
H31B H14A 2.4358 . 1_545 no
H31C C25 2.7563 . . no
H31C H30C 2.5101 . . no
H31C H25 2.1609 . . no
H33A H35C 2.5019 . . no
H33A H36C 2.5774 . 2_565 no
H33A H34C 2.4233 . . no
H33B C25 2.7305 . . no
H33B H25 2.2172 . . no
H33B H34B 2.4869 . . no
H33C C25 2.7810 . . no
H33C H35A 2.4293 . . no
H33C H25 2.1902 . . no
H34A O2 2.3158 . . no
H34A C27 2.7450 . . no
H34A H35B 2.5955 . . no
H34A H43B 2.4150 . . no
H34B H33B 2.4869 . . no
H34C H35C 2.4675 . . no
H34C H43A 2.5097 . 2_565 no
H34C H33A 2.4233 . . no
H35A H13A 2.5170 . . no
H35A H33C 2.4293 . . no
H35B H43B 2.3922 . . no
H35B O2 2.4155 . . no
H35B C27 2.8223 . . no
H35B Y 3.6970 . . no
H35B H34A 2.5955 . . no
H35C H33A 2.5019 . . no
H35C H34C 2.4675 . . no
H35C H39C 2.5438 . 2_565 no
H36A H43A 2.3910 . . no
H36A C43 2.9156 . . no
H36C H39D 2.4133 . . no
H36C H33A 2.5774 . 2_565 no
H37A Si2 3.4318 . . no
H37C H16A 2.2410 . . no
H38A Y 3.5124 . . no
H38A N2 2.6889 . . no
H38A C21 2.9705 . . no
H38B H42A 2.5673 . 2_565 no
H38D N2 2.9277 . . no
H38D Y 3.4037 . . no
H38D O2 2.6779 . . no
H38E H42A 2.5842 . 2_565 no
H39A Si1 3.2531 . . no
H39C H35C 2.5438 . 2_565 no
H39D Si1 3.2423 . . no
H39D H36C 2.4133 . . no
H40A O1 2.8062 . . no
H40A C14 3.0096 . . no
H40A H14B 2.3535 . . no
H41B H14B 2.5591 . . no
H41B C14 3.0018 . . no
H42A H38E 2.5842 . 2_565 no
H42A H38B 2.5673 . 2_565 no
H43A H46 2.2060 . . no
H43A H36A 2.3910 . . no
H43A Si3 3.2359 . . no
H43A H34C 2.5097 . 2_565 no
H43A C34 3.0779 . 2_565 no
H43B H34A 2.4150 . . no
H43B C35 2.9775 . . no
H43B C34 3.0072 . . no
H43B H35B 2.3922 . . no
H44 H9A 2.4565 . 2_576 no
H45 H20B 2.3285 . . no
H46 C43 2.9712 . . no
H46 H43A 2.2060 . . no
H46 C38A 2.5857 . . no
H46 C39A 2.6133 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C13 H13B O1 0.9800 2.3900 3.053(3) 124.00 . yes
C14 H14B O1 0.9800 2.3500 3.007(3) 124.00 . yes
C34 H34A O2 0.9800 2.3200 2.992(2) 125.00 . yes
C35 H35B O2 0.9800 2.4200 3.072(3) 124.00 . yes
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
O1 Y Si1 N1 175.43(10) . . . . no
O1 Y Si1 C36 77.40(11) . . . . no
O1 Y Si1 C37 -100.29(15) . . . . no
O2 Y Si1 N1 37.41(11) . . . . no
O2 Y Si1 C36 -60.61(11) . . . . no
O2 Y Si1 C37 121.69(15) . . . . no
O3 Y Si1 N1 109.99(10) . . . . no
O3 Y Si1 C36 11.96(10) . . . . no
O3 Y Si1 C37 -165.73(15) . . . . no
N1 Y Si1 C36 -98.02(13) . . . . no
N1 Y Si1 C37 84.28(17) . . . . no
N2 Y Si1 N1 -53.26(10) . . . . no
N2 Y Si1 C36 -151.29(10) . . . . no
N2 Y Si1 C37 31.02(15) . . . . no
N3 Y Si1 N1 -122.03(10) . . . . no
N3 Y Si1 C36 139.95(10) . . . . no
N3 Y Si1 C37 -37.75(15) . . . . no
Si1 Y O1 C1 58.6(2) . . . . no
O2 Y O1 C1 -151.3(2) . . . . no
O3 Y O1 C1 119.8(2) . . . . no
N1 Y O1 C1 64.3(3) . . . . no
N2 Y O1 C1 -75.4(2) . . . . no
N3 Y O1 C1 -8.0(2) . . . . no
Si1 Y O2 C27 -145.37(16) . . . . no
O1 Y O2 C27 67.06(18) . . . . no
O3 Y O2 C27 149.01(18) . . . . no
N1 Y O2 C27 -126.91(18) . . . . no
N2 Y O2 C27 -38.04(18) . . . . no
N3 Y O2 C27 0.9(2) . . . . no
Si1 Y O3 C40 87.79(16) . . . . no
Si1 Y O3 C43 -91.10(15) . . . . no
O1 Y O3 C40 -44.83(16) . . . . no
O1 Y O3 C43 136.27(15) . . . . no
O2 Y O3 C40 -137.33(16) . . . . no
O2 Y O3 C43 43.77(15) . . . . no
N1 Y O3 C40 115.94(16) . . . . no
N1 Y O3 C43 -62.96(15) . . . . no
N3 Y O3 C40 19.50(18) . . . . no
N3 Y O3 C43 -159.40(14) . . . . no
Si1 Y N1 Si2 -166.7(2) . . . . no
O1 Y N1 Si1 -9.2(2) . . . . no
O1 Y N1 Si2 -175.93(10) . . . . no
O2 Y N1 Si1 -151.92(8) . . . . no
O2 Y N1 Si2 41.39(14) . . . . no
O3 Y N1 Si1 -64.31(9) . . . . no
O3 Y N1 Si2 129.01(13) . . . . no
N2 Y N1 Si1 132.05(9) . . . . no
N2 Y N1 Si2 -34.64(13) . . . . no
N3 Y N1 Si1 58.11(9) . . . . no
N3 Y N1 Si2 -108.58(13) . . . . no
Si1 Y N2 C20 -24.26(15) . . . . no
Si1 Y N2 C21 156.03(14) . . . . no
O1 Y N2 C20 117.16(14) . . . . no
O1 Y N2 C21 -62.56(16) . . . . no
O2 Y N2 C20 -154.25(15) . . . . no
O2 Y N2 C21 26.03(15) . . . . no
N1 Y N2 C20 -47.90(14) . . . . no
N1 Y N2 C21 132.39(16) . . . . no
N3 Y N2 C20 49.96(14) . . . . no
N3 Y N2 C21 -129.76(16) . . . . no
Si1 Y N3 C15 -120.85(16) . . . . no
Si1 Y N3 C16 59.78(12) . . . . no
O1 Y N3 C15 11.28(16) . . . . no
O1 Y N3 C16 -168.09(14) . . . . no
O2 Y N3 C15 83.76(18) . . . . no
O2 Y N3 C16 -95.61(14) . . . . no
O3 Y N3 C15 -57.34(18) . . . . no
O3 Y N3 C16 123.30(12) . . . . no
N1 Y N3 C15 -146.20(16) . . . . no
N1 Y N3 C16 34.44(13) . . . . no
N2 Y N3 C15 123.14(17) . . . . no
N2 Y N3 C16 -56.23(13) . . . . no
O1 Y Si1 H44 -13.92 . . . . no
O2 Y Si1 H44 -151.94 . . . . no
O3 Y Si1 H44 -79.36 . . . . no
N1 Y Si1 H44 170.65 . . . . no
N2 Y Si1 H44 117.39 . . . . no
N3 Y Si1 H44 48.62 . . . . no
C37 Si1 N1 Si2 43.14(17) . . . . no
C36 Si1 N1 Y 108.81(11) . . . . no
C36 Si1 N1 Si2 -83.41(16) . . . . no
Y Si1 N1 Si2 167.77(18) . . . . no
C37 Si1 N1 Y -124.63(11) . . . . no
C39A Si2 N1 Y -149.27(15) . . . . no
C39A Si2 N1 Si1 45.88(19) . . . . no
C38A Si2 N1 Si1 171.52(14) . . . . no
C38A Si2 N1 Y -23.63(19) . . . . no
Y O1 C1 C2 -0.1(3) . . . . no
Y O1 C1 C6 179.17(15) . . . . no
Y O2 C27 C26 -153.04(15) . . . . no
Y O2 C27 C22 28.2(3) . . . . no
C40 O3 C43 C42 4.2(3) . . . . no
Y O3 C43 C42 -176.68(17) . . . . no
Y O3 C40 C41 154.78(14) . . . . no
C43 O3 C40 C41 -26.2(2) . . . . no
Y N2 C20 C17 -63.8(2) . . . . no
Y N2 C21 C22 -10.8(3) . . . . no
C21 N2 C20 C17 116.0(2) . . . . no
C20 N2 C21 C22 169.50(19) . . . . no
Y N3 C16 C17 77.95(17) . . . . no
C15 N3 C16 C17 -101.5(2) . . . . no
Y N3 C15 C2 -9.0(3) . . . . no
C16 N3 C15 C2 170.41(19) . . . . no
C6 C1 C2 C15 -169.82(18) . . . . no
O1 C1 C6 C11 -2.5(3) . . . . no
O1 C1 C6 C5 177.09(18) . . . . no
C6 C1 C2 C3 5.1(3) . . . . no
O1 C1 C2 C15 9.4(3) . . . . no
C2 C1 C6 C11 176.73(18) . . . . no
O1 C1 C2 C3 -175.66(18) . . . . no
C2 C1 C6 C5 -3.7(3) . . . . no
C3 C2 C15 N3 -179.2(2) . . . . no
C1 C2 C3 C4 -2.7(3) . . . . no
C1 C2 C15 N3 -4.1(3) . . . . no
C15 C2 C3 C4 172.52(19) . . . . no
C2 C3 C4 C7 177.29(19) . . . . no
C2 C3 C4 C5 -1.2(3) . . . . no
C3 C4 C7 C10 120.1(2) . . . . no
C5 C4 C7 C10 -61.5(3) . . . . no
C5 C4 C7 C8 59.4(3) . . . . no
C3 C4 C7 C8 -119.0(2) . . . . no
C3 C4 C7 C9 0.2(3) . . . . no
C7 C4 C5 C6 -175.9(2) . . . . no
C5 C4 C7 C9 178.63(19) . . . . no
C3 C4 C5 C6 2.6(3) . . . . no
C4 C5 C6 C1 -0.1(3) . . . . no
C4 C5 C6 C11 179.46(19) . . . . no
C5 C6 C11 C14 -119.4(2) . . . . no
C1 C6 C11 C13 -60.3(2) . . . . no
C5 C6 C11 C13 120.2(2) . . . . no
C1 C6 C11 C12 179.8(2) . . . . no
C5 C6 C11 C12 0.2(3) . . . . no
C1 C6 C11 C14 60.2(2) . . . . no
N3 C16 C17 C20 -68.7(2) . . . . no
N3 C16 C17 C19 55.6(2) . . . . no
N3 C16 C17 C18 175.25(16) . . . . no
C19 C17 C20 N2 -63.7(2) . . . . no
C16 C17 C20 N2 60.9(2) . . . . no
C18 C17 C20 N2 176.98(17) . . . . no
N2 C21 C22 C27 -14.3(3) . . . . no
N2 C21 C22 C23 171.7(2) . . . . no
C27 C22 C23 C24 0.4(3) . . . . no
C21 C22 C27 C26 -169.54(19) . . . . no
C23 C22 C27 O2 -176.92(18) . . . . no
C21 C22 C27 O2 9.3(3) . . . . no
C23 C22 C27 C26 4.3(3) . . . . no
C21 C22 C23 C24 174.60(19) . . . . no
C22 C23 C24 C25 -3.1(3) . . . . no
C22 C23 C24 C28 175.1(2) . . . . no
C25 C24 C28 C29 -160.6(3) . . . . no
C23 C24 C28 C30 -99.5(3) . . . . no
C28 C24 C25 C26 -177.0(2) . . . . no
C23 C24 C28 C31 142.1(2) . . . . no
C25 C24 C28 C31 -39.8(3) . . . . no
C23 C24 C28 C29 21.2(4) . . . . no
C25 C24 C28 C30 78.7(3) . . . . no
C23 C24 C25 C26 1.3(3) . . . . no
C24 C25 C26 C32 -177.4(2) . . . . no
C24 C25 C26 C27 3.3(3) . . . . no
C27 C26 C32 C35 64.6(2) . . . . no
C27 C26 C32 C34 -56.7(2) . . . . no
C25 C26 C27 C22 -5.9(3) . . . . no
C32 C26 C27 C22 174.79(18) . . . . no
C25 C26 C32 C33 5.3(3) . . . . no
C32 C26 C27 O2 -4.0(3) . . . . no
C25 C26 C32 C35 -114.7(2) . . . . no
C27 C26 C32 C33 -175.43(19) . . . . no
C25 C26 C27 O2 175.30(18) . . . . no
C25 C26 C32 C34 124.0(2) . . . . no
O3 C40 C41 C42 37.4(2) . . . . no
C40 C41 C42 C43 -34.6(3) . . . . no
C41 C42 C43 O3 19.4(3) . . . . no
