#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515051.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_1515051
loop_
_publ_author_name
'Cheng, Jianhua'
'Wang, Haiyu'
'Nishiura, Masayoshi'
'Hou, Zhaomin'
_publ_section_title
;
 Binuclear rare-earth polyhydride complexes bearing both terminal and
 bridging hydride ligands
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              2230
_journal_paper_doi               10.1039/c2sc20300f
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C81 H123 N4 O4.5 Si Y2'
_chemical_formula_weight         1430.74
_chemical_name_common            ((PhNCN)2Y2H3(OC4H9))(THF)3
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.796(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0663(19)
_cell_length_b                   38.724(6)
_cell_length_c                   15.781(2)
_cell_measurement_temperature    163(2)
_cell_volume                     7967(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1123
_diffrn_reflns_av_sigmaI/netI    0.1414
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43453
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.8048
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         14111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                7447
_reflns_number_total             14111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20300f.txt
_cod_data_source_block           2-Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C81 H123 N4 O4.50 Si Y2'
_cod_database_code               1515051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.2661(4) 0.13399(14) 0.2218(3) 0.0442(15) Uani 1 1 d . . .
H4A H 0.2934 0.1115 0.2431 0.053 Uiso 1 1 calc R . .
H4B H 0.1985 0.1381 0.2448 0.053 Uiso 1 1 calc R . .
C5 C 0.3386(4) 0.16249(15) 0.2452(3) 0.0527(16) Uani 1 1 d . . .
H5A H 0.3731 0.1587 0.3022 0.063 Uiso 1 1 calc R . .
H5B H 0.3027 0.1850 0.2447 0.063 Uiso 1 1 calc R . .
C6 C 0.4153(4) 0.16100(14) 0.1763(3) 0.0520(16) Uani 1 1 d . . .
H6A H 0.4308 0.1845 0.1559 0.062 Uiso 1 1 calc R . .
H6B H 0.4800 0.1499 0.1982 0.062 Uiso 1 1 calc R . .
C7 C 0.3626(4) 0.13967(15) 0.1059(3) 0.0531(16) Uani 1 1 d . . .
H7A H 0.3633 0.1520 0.0509 0.064 Uiso 1 1 calc R . .
H7B H 0.3976 0.1171 0.1007 0.064 Uiso 1 1 calc R . .
C8 C 0.1591(6) 0.22940(17) 0.0742(5) 0.097(3) Uani 1 1 d . . .
H8A H 0.1045 0.2446 0.0486 0.117 Uiso 1 1 calc R . .
H8B H 0.1395 0.2219 0.1309 0.117 Uiso 1 1 calc R . .
C9 C 0.2563(7) 0.24739(19) 0.0813(6) 0.114(3) Uani 1 1 d . . .
H9A H 0.2968 0.2404 0.1337 0.137 Uiso 1 1 calc R . .
H9B H 0.2454 0.2727 0.0826 0.137 Uiso 1 1 calc R . .
C10 C 0.3109(6) 0.2372(2) 0.0035(6) 0.106(3) Uani 1 1 d . . .
H10A H 0.3219 0.2575 -0.0328 0.127 Uiso 1 1 calc R . .
H10B H 0.3782 0.2265 0.0199 0.127 Uiso 1 1 calc R . .
C11 C 0.2406(5) 0.21184(16) -0.0413(4) 0.075(2) Uani 1 1 d . . .
H11A H 0.2005 0.2231 -0.0890 0.090 Uiso 1 1 calc R . .
H11B H 0.2801 0.1925 -0.0641 0.090 Uiso 1 1 calc R . .
C12 C -0.3364(4) 0.16375(15) 0.1056(4) 0.0561(17) Uani 1 1 d . . .
H12A H -0.3267 0.1714 0.1655 0.067 Uiso 1 1 calc R . .
H12B H -0.3875 0.1448 0.1021 0.067 Uiso 1 1 calc R . .
C13 C -0.3719(5) 0.19296(17) 0.0504(4) 0.072(2) Uani 1 1 d . . .
H13A H -0.3638 0.2151 0.0813 0.086 Uiso 1 1 calc R . .
H13B H -0.4449 0.1900 0.0308 0.086 Uiso 1 1 calc R . .
C14 C -0.3034(5) 0.19199(16) -0.0251(4) 0.069(2) Uani 1 1 d . . .
H14A H -0.3449 0.1936 -0.0798 0.083 Uiso 1 1 calc R . .
H14B H -0.2526 0.2110 -0.0216 0.083 Uiso 1 1 calc R . .
C15 C -0.2513(5) 0.15724(15) -0.0156(3) 0.0531(16) Uani 1 1 d . . .
H15A H -0.2941 0.1389 -0.0436 0.064 Uiso 1 1 calc R . .
H15B H -0.1836 0.1575 -0.0403 0.064 Uiso 1 1 calc R . .
C16 C -0.1569(5) 0.23511(17) 0.2403(5) 0.083(2) Uani 1 1 d . . .
H16A H -0.1301 0.2376 0.3002 0.099 Uiso 1 1 calc R A 1
H16B H -0.2323 0.2380 0.2380 0.099 Uiso 1 1 calc R A 1
C17 C -0.186(3) 0.2615(5) 0.1733(14) 0.108(3) Uani 0.432(19) 1 d P B 2
H17A H -0.2077 0.2835 0.1983 0.130 Uiso 0.432(19) 1 calc PR B 2
H17B H -0.2411 0.2529 0.1325 0.130 Uiso 0.432(19) 1 calc PR B 2
C18 C -0.081(3) 0.2651(5) 0.1311(17) 0.108(3) Uani 0.432(19) 1 d P B 2
H18A H -0.0605 0.2420 0.1113 0.130 Uiso 0.432(19) 1 calc PR B 2
H18B H -0.0282 0.2726 0.1753 0.130 Uiso 0.432(19) 1 calc PR B 2
C17' C -0.113(2) 0.2605(4) 0.1903(11) 0.108(3) Uani 0.568(19) 1 d P B 1
H17C H -0.0382 0.2579 0.1997 0.130 Uiso 0.568(19) 1 calc PR B 1
H17D H -0.1309 0.2830 0.2154 0.130 Uiso 0.568(19) 1 calc PR B 1
C18' C -0.1353(19) 0.2641(4) 0.0961(12) 0.108(3) Uani 0.568(19) 1 d P B 1
H18C H -0.1197 0.2417 0.0694 0.130 Uiso 0.568(19) 1 calc PR B 1
H18D H -0.2098 0.2683 0.0851 0.130 Uiso 0.568(19) 1 calc PR B 1
C19 C -0.0797(6) 0.29150(17) 0.0526(5) 0.108(3) Uani 1 1 d . . .
H19A H -0.0411 0.2812 0.0078 0.162 Uiso 1 1 calc R B 1
H19B H -0.0322 0.3032 0.0938 0.162 Uiso 1 1 calc R B 1
H19C H -0.1290 0.3083 0.0273 0.162 Uiso 1 1 calc R B 1
C20 C 0.1303(4) 0.11665(12) -0.1246(3) 0.0356(13) Uani 1 1 d . . .
C21 C 0.1347(4) 0.10053(14) -0.2099(3) 0.0394(14) Uani 1 1 d . . .
C22 C 0.1548(4) 0.06562(14) -0.2203(3) 0.0444(15) Uani 1 1 d . . .
H22 H 0.1692 0.0514 -0.1719 0.053 Uiso 1 1 calc R . .
C23 C 0.1541(4) 0.05133(17) -0.3008(4) 0.0608(18) Uani 1 1 d . . .
H23 H 0.1644 0.0272 -0.3071 0.073 Uiso 1 1 calc R . .
C24 C 0.1385(5) 0.07171(19) -0.3714(4) 0.0656(19) Uani 1 1 d . . .
H24 H 0.1404 0.0618 -0.4263 0.079 Uiso 1 1 calc R . .
C25 C 0.1202(4) 0.10628(18) -0.3630(4) 0.0597(18) Uani 1 1 d . . .
H25 H 0.1099 0.1205 -0.4120 0.072 Uiso 1 1 calc R . .
C26 C 0.1168(4) 0.12043(16) -0.2824(3) 0.0516(16) Uani 1 1 d . . .
H26 H 0.1018 0.1443 -0.2767 0.062 Uiso 1 1 calc R . .
C27 C -0.0412(4) 0.13924(13) -0.1578(3) 0.0354(13) Uani 1 1 d . . .
C28 C -0.0721(4) 0.17147(13) -0.1940(3) 0.0379(13) Uani 1 1 d . . .
C29 C -0.0026(4) 0.20307(13) -0.1817(3) 0.0452(15) Uani 1 1 d . . .
H29 H 0.0649 0.1950 -0.1552 0.054 Uiso 1 1 calc R . .
C30 C -0.0470(5) 0.22876(14) -0.1214(4) 0.0654(19) Uani 1 1 d . . .
H30A H -0.0008 0.2486 -0.1139 0.098 Uiso 1 1 calc R . .
H30B H -0.0545 0.2177 -0.0664 0.098 Uiso 1 1 calc R . .
H30C H -0.1142 0.2366 -0.1451 0.098 Uiso 1 1 calc R . .
C31 C 0.0174(5) 0.22078(15) -0.2653(4) 0.075(2) Uani 1 1 d . . .
H31A H 0.0631 0.2405 -0.2542 0.112 Uiso 1 1 calc R . .
H31B H -0.0478 0.2288 -0.2929 0.112 Uiso 1 1 calc R . .
H31C H 0.0496 0.2044 -0.3027 0.112 Uiso 1 1 calc R . .
C32 C -0.1651(4) 0.17482(15) -0.2387(3) 0.0482(15) Uani 1 1 d . . .
H32 H -0.1850 0.1966 -0.2622 0.058 Uiso 1 1 calc R . .
C33 C -0.2307(5) 0.14685(16) -0.2500(4) 0.0572(17) Uani 1 1 d . . .
H33 H -0.2948 0.1494 -0.2814 0.069 Uiso 1 1 calc R . .
C34 C -0.2026(4) 0.11553(15) -0.2159(3) 0.0464(15) Uani 1 1 d . . .
H34 H -0.2479 0.0964 -0.2236 0.056 Uiso 1 1 calc R . .
C35 C -0.1087(4) 0.11114(13) -0.1701(3) 0.0367(13) Uani 1 1 d . . .
C36 C -0.0849(4) 0.07620(13) -0.1297(3) 0.0439(15) Uani 1 1 d . . .
H36 H -0.0113 0.0764 -0.1078 0.053 Uiso 1 1 calc R . .
C37 C -0.1501(5) 0.07018(14) -0.0536(4) 0.0621(18) Uani 1 1 d . . .
H37A H -0.1330 0.0477 -0.0281 0.093 Uiso 1 1 calc R . .
H37B H -0.2230 0.0706 -0.0728 0.093 Uiso 1 1 calc R . .
H37C H -0.1360 0.0884 -0.0113 0.093 Uiso 1 1 calc R . .
C38 C -0.0990(5) 0.04618(13) -0.1928(4) 0.0616(18) Uani 1 1 d . . .
H38A H -0.0816 0.0244 -0.1637 0.092 Uiso 1 1 calc R . .
H38B H -0.0538 0.0495 -0.2393 0.092 Uiso 1 1 calc R . .
H38C H -0.1705 0.0454 -0.2158 0.092 Uiso 1 1 calc R . .
C39 C 0.2933(4) 0.09315(14) -0.0748(3) 0.0391(14) Uani 1 1 d . . .
C40 C 0.3129(4) 0.06267(14) -0.0271(3) 0.0408(14) Uani 1 1 d . . .
C41 C 0.2428(4) 0.05168(13) 0.0415(3) 0.0384(14) Uani 1 1 d . . .
H41 H 0.2199 0.0731 0.0702 0.046 Uiso 1 1 calc R . .
C42 C 0.1462(4) 0.03279(14) 0.0051(4) 0.0592(17) Uani 1 1 d . . .
H42A H 0.1034 0.0266 0.0515 0.089 Uiso 1 1 calc R . .
H42B H 0.1662 0.0118 -0.0243 0.089 Uiso 1 1 calc R . .
H42C H 0.1074 0.0479 -0.0350 0.089 Uiso 1 1 calc R . .
C43 C 0.2966(4) 0.02870(15) 0.1094(4) 0.0632(18) Uani 1 1 d . . .
H43A H 0.2483 0.0226 0.1519 0.095 Uiso 1 1 calc R . .
H43B H 0.3551 0.0412 0.1370 0.095 Uiso 1 1 calc R . .
H43C H 0.3211 0.0076 0.0830 0.095 Uiso 1 1 calc R . .
C44 C 0.3967(4) 0.04238(15) -0.0429(3) 0.0524(16) Uani 1 1 d . . .
H44 H 0.4083 0.0215 -0.0121 0.063 Uiso 1 1 calc R . .
C45 C 0.4637(5) 0.05192(18) -0.1025(4) 0.0639(19) Uani 1 1 d . . .
H45 H 0.5197 0.0374 -0.1139 0.077 Uiso 1 1 calc R . .
C46 C 0.4494(4) 0.08235(17) -0.1452(4) 0.0586(18) Uani 1 1 d . . .
H46 H 0.4982 0.0893 -0.1839 0.070 Uiso 1 1 calc R . .
C47 C 0.3653(4) 0.10362(14) -0.1336(3) 0.0459(15) Uani 1 1 d . . .
C48 C 0.3585(5) 0.13739(15) -0.1793(4) 0.0552(17) Uani 1 1 d . . .
H48 H 0.2896 0.1477 -0.1717 0.066 Uiso 1 1 calc R . .
C49 C 0.4415(5) 0.16273(17) -0.1422(4) 0.075(2) Uani 1 1 d . . .
H49A H 0.4360 0.1847 -0.1732 0.112 Uiso 1 1 calc R . .
H49B H 0.5097 0.1528 -0.1478 0.112 Uiso 1 1 calc R . .
H49C H 0.4314 0.1668 -0.0820 0.112 Uiso 1 1 calc R . .
C50 C 0.3716(5) 0.13351(15) -0.2754(4) 0.0676(19) Uani 1 1 d . . .
H50A H 0.3661 0.1562 -0.3026 0.101 Uiso 1 1 calc R . .
H50B H 0.3179 0.1183 -0.3005 0.101 Uiso 1 1 calc R . .
H50C H 0.4391 0.1236 -0.2840 0.101 Uiso 1 1 calc R . .
C51 C -0.1222(4) 0.11788(12) 0.3285(3) 0.0324(13) Uani 1 1 d . B .
C52 C -0.1392(4) 0.10031(14) 0.4115(3) 0.0356(13) Uani 1 1 d . . .
C53 C -0.1047(4) 0.11557(15) 0.4873(4) 0.0486(16) Uani 1 1 d . . .
H53 H -0.0698 0.1371 0.4867 0.058 Uiso 1 1 calc R . .
C54 C -0.1207(5) 0.09950(18) 0.5651(4) 0.0644(19) Uani 1 1 d . . .
H54 H -0.0972 0.1103 0.6168 0.077 Uiso 1 1 calc R . .
C55 C -0.1698(5) 0.06851(19) 0.5669(4) 0.070(2) Uani 1 1 d . . .
H55 H -0.1812 0.0578 0.6196 0.084 Uiso 1 1 calc R . .
C56 C -0.2029(4) 0.05280(16) 0.4916(4) 0.0597(18) Uani 1 1 d . . .
H56 H -0.2359 0.0310 0.4925 0.072 Uiso 1 1 calc R . .
C57 C -0.1884(4) 0.06860(14) 0.4147(3) 0.0427(14) Uani 1 1 d . . .
H57 H -0.2125 0.0576 0.3634 0.051 Uiso 1 1 calc R . .
C58 C 0.0586(4) 0.12767(13) 0.3628(3) 0.0325(13) Uani 1 1 d . . .
C59 C 0.1068(4) 0.09503(14) 0.3719(3) 0.0386(14) Uani 1 1 d . . .
C60 C 0.0580(4) 0.06242(12) 0.3332(3) 0.0380(14) Uani 1 1 d . . .
H60 H -0.0143 0.0680 0.3131 0.046 Uiso 1 1 calc R . .
C61 C 0.0552(5) 0.03275(13) 0.3976(4) 0.0605(18) Uani 1 1 d . . .
H61A H 0.0226 0.0125 0.3701 0.091 Uiso 1 1 calc R . .
H61B H 0.0159 0.0399 0.4454 0.091 Uiso 1 1 calc R . .
H61C H 0.1254 0.0269 0.4185 0.091 Uiso 1 1 calc R . .
C62 C 0.1153(5) 0.05162(14) 0.2562(4) 0.0622(18) Uani 1 1 d . . .
H62A H 0.0834 0.0308 0.2309 0.093 Uiso 1 1 calc R . .
H62B H 0.1871 0.0468 0.2741 0.093 Uiso 1 1 calc R . .
H62C H 0.1120 0.0703 0.2143 0.093 Uiso 1 1 calc R . .
C63 C 0.2029(4) 0.09303(15) 0.4145(3) 0.0437(14) Uani 1 1 d . . .
H63 H 0.2352 0.0711 0.4207 0.052 Uiso 1 1 calc R . .
C64 C 0.2533(4) 0.12166(15) 0.4483(3) 0.0472(15) Uani 1 1 d . . .
H64 H 0.3196 0.1197 0.4764 0.057 Uiso 1 1 calc R . .
C65 C 0.2051(4) 0.15303(15) 0.4402(3) 0.0468(15) Uani 1 1 d . . .
H65 H 0.2390 0.1728 0.4642 0.056 Uiso 1 1 calc R . .
C66 C 0.1086(4) 0.15724(13) 0.3984(3) 0.0373(13) Uani 1 1 d . . .
C67 C 0.0591(4) 0.19283(13) 0.3934(4) 0.0480(15) Uani 1 1 d . . .
H67 H -0.0110 0.1904 0.3647 0.058 Uiso 1 1 calc R . .
C68 C 0.0480(5) 0.20796(16) 0.4826(4) 0.076(2) Uani 1 1 d . . .
H68A H 0.0069 0.1923 0.5153 0.114 Uiso 1 1 calc R . .
H68B H 0.0140 0.2305 0.4775 0.114 Uiso 1 1 calc R . .
H68C H 0.1161 0.2107 0.5117 0.114 Uiso 1 1 calc R . .
C69 C 0.1197(5) 0.21762(14) 0.3415(4) 0.0653(19) Uani 1 1 d . . .
H69A H 0.0854 0.2401 0.3387 0.098 Uiso 1 1 calc R . .
H69B H 0.1237 0.2085 0.2839 0.098 Uiso 1 1 calc R . .
H69C H 0.1890 0.2203 0.3683 0.098 Uiso 1 1 calc R . .
C70 C -0.2990(4) 0.11043(12) 0.2790(3) 0.0321(12) Uani 1 1 d . . .
C71 C -0.3552(4) 0.12663(13) 0.3406(3) 0.0349(13) Uani 1 1 d . . .
C72 C -0.3180(4) 0.15816(13) 0.3907(3) 0.0465(15) Uani 1 1 d . . .
H72 H -0.2427 0.1605 0.3839 0.056 Uiso 1 1 calc R . .
C73 C -0.3330(5) 0.15520(15) 0.4865(3) 0.0650(19) Uani 1 1 d . . .
H73A H -0.3066 0.1761 0.5155 0.098 Uiso 1 1 calc R . .
H73B H -0.2958 0.1350 0.5097 0.098 Uiso 1 1 calc R . .
H73C H -0.4062 0.1527 0.4952 0.098 Uiso 1 1 calc R . .
C74 C -0.3705(5) 0.19063(14) 0.3531(4) 0.0659(19) Uani 1 1 d . . .
H74A H -0.3456 0.2109 0.3853 0.099 Uiso 1 1 calc R . .
H74B H -0.4449 0.1886 0.3565 0.099 Uiso 1 1 calc R . .
H74C H -0.3547 0.1931 0.2936 0.099 Uiso 1 1 calc R . .
C75 C -0.4521(4) 0.11377(14) 0.3545(4) 0.0470(15) Uani 1 1 d . . .
H75 H -0.4896 0.1238 0.3977 0.056 Uiso 1 1 calc R . .
C76 C -0.4954(4) 0.08691(15) 0.3075(4) 0.0517(16) Uani 1 1 d . . .
H76 H -0.5608 0.0781 0.3192 0.062 Uiso 1 1 calc R . .
C77 C -0.4421(4) 0.07306(13) 0.2432(3) 0.0409(14) Uani 1 1 d . . .
H77 H -0.4727 0.0551 0.2094 0.049 Uiso 1 1 calc R . .
C78 C -0.3448(4) 0.08465(12) 0.2263(3) 0.0324(12) Uani 1 1 d . . .
C79 C -0.2886(4) 0.06862(13) 0.1547(3) 0.0409(14) Uani 1 1 d . . .
H79 H -0.2445 0.0871 0.1320 0.049 Uiso 1 1 calc R . .
C80 C -0.2170(5) 0.03927(15) 0.1856(4) 0.069(2) Uani 1 1 d . . .
H80A H -0.1817 0.0300 0.1376 0.104 Uiso 1 1 calc R . .
H80B H -0.2572 0.0209 0.2102 0.104 Uiso 1 1 calc R . .
H80C H -0.1663 0.0481 0.2287 0.104 Uiso 1 1 calc R . .
C81 C -0.3603(5) 0.05636(15) 0.0811(4) 0.0666(19) Uani 1 1 d . . .
H81A H -0.3200 0.0464 0.0370 0.100 Uiso 1 1 calc R . .
H81B H -0.4002 0.0760 0.0575 0.100 Uiso 1 1 calc R . .
H81C H -0.4070 0.0388 0.1013 0.100 Uiso 1 1 calc R . .
C101 C 0.3880(5) 0.01264(18) 0.6400(5) 0.096(3) Uani 1 1 d . . .
H10C H 0.3286 0.0199 0.6031 0.144 Uiso 1 1 calc R . .
H10D H 0.3898 0.0257 0.6932 0.144 Uiso 1 1 calc R . .
H10E H 0.3827 -0.0121 0.6523 0.144 Uiso 1 1 calc R . .
C102 C 0.5183(6) 0.06707(16) 0.5655(5) 0.109(3) Uani 1 1 d . . .
H10F H 0.5819 0.0711 0.5373 0.163 Uiso 1 1 calc R . .
H10G H 0.5207 0.0799 0.6192 0.163 Uiso 1 1 calc R . .
H10H H 0.4597 0.0750 0.5287 0.163 Uiso 1 1 calc R . .
C103 C 0.6163(6) 0.0065(2) 0.6560(6) 0.135(4) Uani 1 1 d . . .
H10I H 0.6796 0.0111 0.6278 0.202 Uiso 1 1 calc R . .
H10J H 0.6108 -0.0184 0.6669 0.202 Uiso 1 1 calc R . .
H10K H 0.6178 0.0191 0.7099 0.202 Uiso 1 1 calc R . .
N1 N 0.0518(3) 0.13707(10) -0.1054(2) 0.0335(10) Uani 1 1 d . . .
N2 N 0.2031(3) 0.11278(10) -0.0617(3) 0.0347(11) Uani 1 1 d . . .
N3 N -0.1962(3) 0.12039(9) 0.2656(2) 0.0329(10) Uani 1 1 d . B .
N4 N -0.0334(3) 0.13247(9) 0.3122(2) 0.0309(10) Uani 1 1 d . B .
O1 O 0.2582(2) 0.13475(8) 0.1295(2) 0.0413(9) Uani 1 1 d . . .
O2 O 0.1743(3) 0.19952(9) 0.0197(2) 0.0520(11) Uani 1 1 d . . .
O3 O -0.2402(2) 0.15200(8) 0.0757(2) 0.0411(9) Uani 1 1 d . B .
O4 O -0.1332(3) 0.20316(9) 0.2110(2) 0.0548(11) Uani 1 1 d . B .
Y1 Y 0.10457(4) 0.144412(12) 0.04151(3) 0.03370(15) Uani 1 1 d . B .
Y2 Y -0.08816(4) 0.154719(12) 0.17294(3) 0.03314(15) Uani 1 1 d . . .
Si1 Si 0.50481(15) 0.02075(5) 0.58676(12) 0.0667(6) Uani 1 1 d . . .
O5 O 0.5000 0.0000 0.5000 0.172(4) Uani 1 2 d S . .
H1 H -0.028(3) 0.1667(9) 0.049(2) 0.027(11) Uiso 1 1 d . . .
H2 H -0.001(3) 0.1120(10) 0.107(3) 0.050(14) Uiso 1 1 d . . .
H3 H 0.074(3) 0.1665(9) 0.160(2) 0.035(12) Uiso 1 1 d . . .
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'
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'
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_3
O1 C4 C5 103.7(4) .
O1 C4 H4A 111.0 .
C5 C4 H4A 111.0 .
O1 C4 H4B 111.0 .
C5 C4 H4B 111.0 .
H4A C4 H4B 109.0 .
C4 C5 C6 103.4(4) .
C4 C5 H5A 111.1 .
C6 C5 H5A 111.1 .
C4 C5 H5B 111.1 .
C6 C5 H5B 111.1 .
H5A C5 H5B 109.0 .
C7 C6 C5 104.8(4) .
C7 C6 H6A 110.8 .
C5 C6 H6A 110.8 .
C7 C6 H6B 110.8 .
C5 C6 H6B 110.8 .
H6A C6 H6B 108.9 .
O1 C7 C6 105.8(4) .
O1 C7 H7A 110.6 .
C6 C7 H7A 110.6 .
O1 C7 H7B 110.6 .
C6 C7 H7B 110.6 .
H7A C7 H7B 108.7 .
C9 C8 O2 105.9(6) .
C9 C8 H8A 110.6 .
O2 C8 H8A 110.6 .
C9 C8 H8B 110.6 .
O2 C8 H8B 110.6 .
H8A C8 H8B 108.7 .
C8 C9 C10 105.7(7) .
C8 C9 H9A 110.6 .
C10 C9 H9A 110.6 .
C8 C9 H9B 110.6 .
C10 C9 H9B 110.6 .
H9A C9 H9B 108.7 .
C11 C10 C9 104.3(6) .
C11 C10 H10A 110.9 .
C9 C10 H10A 110.9 .
C11 C10 H10B 110.9 .
C9 C10 H10B 110.9 .
H10A C10 H10B 108.9 .
O2 C11 C10 106.5(6) .
O2 C11 H11A 110.4 .
C10 C11 H11A 110.4 .
O2 C11 H11B 110.4 .
C10 C11 H11B 110.4 .
H11A C11 H11B 108.6 .
O3 C12 C13 107.1(4) .
O3 C12 H12A 110.3 .
C13 C12 H12A 110.3 .
O3 C12 H12B 110.3 .
C13 C12 H12B 110.3 .
H12A C12 H12B 108.6 .
C12 C13 C14 105.1(5) .
C12 C13 H13A 110.7 .
C14 C13 H13A 110.7 .
C12 C13 H13B 110.7 .
C14 C13 H13B 110.7 .
H13A C13 H13B 108.8 .
C15 C14 C13 103.0(5) .
C15 C14 H14A 111.2 .
C13 C14 H14A 111.2 .
C15 C14 H14B 111.2 .
C13 C14 H14B 111.2 .
H14A C14 H14B 109.1 .
O3 C15 C14 103.8(4) .
O3 C15 H15A 111.0 .
C14 C15 H15A 111.0 .
O3 C15 H15B 111.0 .
C14 C15 H15B 111.0 .
H15A C15 H15B 109.0 .
O4 C16 C17' 109.5(9) .
O4 C16 C17 115.5(10) .
C17' C16 C17 38.8(9) .
O4 C16 H16A 109.8 .
C17' C16 H16A 109.8 .
C17 C16 H16A 131.6 .
O4 C16 H16B 109.8 .
C17' C16 H16B 109.8 .
C17 C16 H16B 72.0 .
H16A C16 H16B 108.2 .
C16 C17 C18 100(2) .
C16 C17 H17A 111.8 .
C18 C17 H17A 111.8 .
C16 C17 H17B 111.8 .
C18 C17 H17B 111.8 .
H17A C17 H17B 109.5 .
C17 C18 C19 116(2) .
C17 C18 H18A 108.3 .
C19 C18 H18A 108.3 .
C17 C18 H18B 108.3 .
C19 C18 H18B 108.3 .
H18A C18 H18B 107.4 .
C16 C17' C18' 124(2) .
C16 C17' H17C 106.2 .
C18' C17' H17C 106.2 .
C16 C17' H17D 106.2 .
C18' C17' H17D 106.2 .
H17C C17' H17D 106.4 .
C19 C18' C17' 117(2) .
C19 C18' H18C 108.0 .
C17' C18' H18C 108.0 .
C19 C18' H18D 108.0 .
C17' C18' H18D 108.0 .
H18C C18' H18D 107.2 .
C18' C19 C18 32.5(10) .
C18' C19 H19A 109.5 .
C18 C19 H19A 109.1 .
C18' C19 H19B 109.5 .
C18 C19 H19B 79.7 .
H19A C19 H19B 109.5 .
C18' C19 H19C 109.5 .
C18 C19 H19C 134.0 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
N2 C20 N1 114.4(5) .
N2 C20 C21 123.8(5) .
N1 C20 C21 121.8(5) .
N2 C20 Y1 59.0(3) .
N1 C20 Y1 55.8(3) .
C21 C20 Y1 174.7(4) .
C26 C21 C22 117.8(5) .
C26 C21 C20 119.9(5) .
C22 C21 C20 122.3(5) .
C23 C22 C21 120.5(5) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
C24 C23 C22 120.5(6) .
C24 C23 H23 119.8 .
C22 C23 H23 119.8 .
C25 C24 C23 120.2(6) .
C25 C24 H24 119.9 .
C23 C24 H24 119.9 .
C24 C25 C26 119.4(6) .
C24 C25 H25 120.3 .
C26 C25 H25 120.3 .
C21 C26 C25 121.5(6) .
C21 C26 H26 119.2 .
C25 C26 H26 119.2 .
C35 C27 C28 117.8(5) .
C35 C27 N1 122.5(5) .
C28 C27 N1 119.6(5) .
C32 C28 C27 120.6(5) .
C32 C28 C29 119.3(5) .
C27 C28 C29 120.1(5) .
C30 C29 C31 110.0(4) .
C30 C29 C28 110.9(4) .
C31 C29 C28 112.6(5) .
C30 C29 H29 107.7 .
C31 C29 H29 107.7 .
C28 C29 H29 107.7 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C28 C32 C33 120.8(5) .
C28 C32 H32 119.6 .
C33 C32 H32 119.6 .
C34 C33 C32 119.7(6) .
C34 C33 H33 120.1 .
C32 C33 H33 120.1 .
C33 C34 C35 121.1(5) .
C33 C34 H34 119.4 .
C35 C34 H34 119.4 .
C34 C35 C27 120.0(5) .
C34 C35 C36 118.4(5) .
C27 C35 C36 121.5(5) .
C35 C36 C38 113.0(5) .
C35 C36 C37 110.8(4) .
C38 C36 C37 110.1(4) .
C35 C36 H36 107.6 .
C38 C36 H36 107.6 .
C37 C36 H36 107.6 .
C36 C37 H37A 109.5 .
C36 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C36 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C36 C38 H38A 109.5 .
C36 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C36 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C40 C39 C47 118.8(5) .
C40 C39 N2 119.2(4) .
C47 C39 N2 122.0(5) .
C44 C40 C39 119.7(5) .
C44 C40 C41 119.3(5) .
C39 C40 C41 121.0(4) .
C40 C41 C43 113.0(4) .
C40 C41 C42 112.7(4) .
C43 C41 C42 108.3(4) .
C40 C41 H41 107.6 .
C43 C41 H41 107.6 .
C42 C41 H41 107.6 .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C45 C44 C40 121.2(6) .
C45 C44 H44 119.4 .
C40 C44 H44 119.4 .
C46 C45 C44 119.7(6) .
C46 C45 H45 120.1 .
C44 C45 H45 120.1 .
C45 C46 C47 121.9(6) .
C45 C46 H46 119.0 .
C47 C46 H46 119.0 .
C46 C47 C39 118.5(5) .
C46 C47 C48 118.4(5) .
C39 C47 C48 123.0(5) .
C47 C48 C50 112.5(5) .
C47 C48 C49 110.8(5) .
C50 C48 C49 108.2(5) .
C47 C48 H48 108.4 .
C50 C48 H48 108.4 .
C49 C48 H48 108.4 .
C48 C49 H49A 109.5 .
C48 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C48 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C48 C50 H50A 109.5 .
C48 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C48 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
N4 C51 N3 114.9(4) .
N4 C51 C52 122.8(5) .
N3 C51 C52 122.4(5) .
N4 C51 Y2 56.1(2) .
N3 C51 Y2 58.8(2) .
C52 C51 Y2 177.3(3) .
C53 C52 C57 118.1(5) .
C53 C52 C51 120.1(5) .
C57 C52 C51 121.8(5) .
C52 C53 C54 120.5(5) .
C52 C53 H53 119.7 .
C54 C53 H53 119.7 .
C55 C54 C53 120.4(6) .
C55 C54 H54 119.8 .
C53 C54 H54 119.8 .
C54 C55 C56 119.5(6) .
C54 C55 H55 120.3 .
C56 C55 H55 120.3 .
C55 C56 C57 120.5(6) .
C55 C56 H56 119.7 .
C57 C56 H56 119.7 .
C56 C57 C52 121.0(5) .
C56 C57 H57 119.5 .
C52 C57 H57 119.5 .
N4 C58 C59 122.1(5) .
N4 C58 C66 118.1(5) .
C59 C58 C66 119.5(5) .
C63 C59 C58 118.8(5) .
C63 C59 C60 119.3(5) .
C58 C59 C60 121.9(5) .
C59 C60 C62 109.4(4) .
C59 C60 C61 112.5(4) .
C62 C60 C61 110.9(4) .
C59 C60 H60 108.0 .
C62 C60 H60 108.0 .
C61 C60 H60 108.0 .
C60 C61 H61A 109.5 .
C60 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C60 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C60 C62 H62A 109.5 .
C60 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C60 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C64 C63 C59 122.4(5) .
C64 C63 H63 118.8 .
C59 C63 H63 118.8 .
C65 C64 C63 118.2(5) .
C65 C64 H64 120.9 .
C63 C64 H64 120.9 .
C64 C65 C66 122.9(5) .
C64 C65 H65 118.5 .
C66 C65 H65 118.5 .
C65 C66 C58 118.2(5) .
C65 C66 C67 119.9(5) .
C58 C66 C67 121.9(5) .
C69 C67 C66 111.5(4) .
C69 C67 C68 109.6(5) .
C66 C67 C68 111.2(5) .
C69 C67 H67 108.1 .
C66 C67 H67 108.1 .
C68 C67 H67 108.1 .
C67 C68 H68A 109.5 .
C67 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
C67 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C67 C69 H69A 109.5 .
C67 C69 H69B 109.5 .
H69A C69 H69B 109.5 .
C67 C69 H69C 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
C71 C70 C78 120.3(5) .
C71 C70 N3 121.5(4) .
C78 C70 N3 118.2(4) .
C75 C71 C70 118.1(5) .
C75 C71 C72 118.1(5) .
C70 C71 C72 123.8(5) .
C71 C72 C74 109.8(5) .
C71 C72 C73 113.2(4) .
C74 C72 C73 110.9(4) .
C71 C72 H72 107.6 .
C74 C72 H72 107.6 .
C73 C72 H72 107.6 .
C72 C73 H73A 109.5 .
C72 C73 H73B 109.5 .
H73A C73 H73B 109.5 .
C72 C73 H73C 109.5 .
H73A C73 H73C 109.5 .
H73B C73 H73C 109.5 .
C72 C74 H74A 109.5 .
C72 C74 H74B 109.5 .
H74A C74 H74B 109.5 .
C72 C74 H74C 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
C76 C75 C71 122.1(5) .
C76 C75 H75 118.9 .
C71 C75 H75 118.9 .
C77 C76 C75 118.8(5) .
C77 C76 H76 120.6 .
C75 C76 H76 120.6 .
C76 C77 C78 121.9(5) .
C76 C77 H77 119.0 .
C78 C77 H77 119.0 .
C77 C78 C70 118.3(5) .
C77 C78 C79 120.2(5) .
C70 C78 C79 121.5(4) .
C81 C79 C78 113.1(5) .
C81 C79 C80 110.2(5) .
C78 C79 C80 112.4(4) .
C81 C79 H79 106.9 .
C78 C79 H79 106.9 .
C80 C79 H79 106.9 .
C79 C80 H80A 109.5 .
C79 C80 H80B 109.5 .
H80A C80 H80B 109.5 .
C79 C80 H80C 109.5 .
H80A C80 H80C 109.5 .
H80B C80 H80C 109.5 .
C79 C81 H81A 109.5 .
C79 C81 H81B 109.5 .
H81A C81 H81B 109.5 .
C79 C81 H81C 109.5 .
H81A C81 H81C 109.5 .
H81B C81 H81C 109.5 .
Si1 C101 H10C 109.5 .
Si1 C101 H10D 109.5 .
H10C C101 H10D 109.5 .
Si1 C101 H10E 109.5 .
H10C C101 H10E 109.5 .
H10D C101 H10E 109.5 .
Si1 C102 H10F 109.5 .
Si1 C102 H10G 109.5 .
H10F C102 H10G 109.5 .
Si1 C102 H10H 109.5 .
H10F C102 H10H 109.5 .
H10G C102 H10H 109.5 .
Si1 C103 H10I 109.5 .
Si1 C103 H10J 109.5 .
H10I C103 H10J 109.5 .
Si1 C103 H10K 109.5 .
H10I C103 H10K 109.5 .
H10J C103 H10K 109.5 .
C20 N1 C27 122.4(4) .
C20 N1 Y1 96.5(3) .
C27 N1 Y1 137.3(3) .
C20 N2 C39 120.3(4) .
C20 N2 Y1 93.3(3) .
C39 N2 Y1 146.2(3) .
C51 N3 C70 120.7(4) .
C51 N3 Y2 93.7(3) .
C70 N3 Y2 144.0(3) .
C51 N4 C58 123.8(4) .
C51 N4 Y2 96.7(3) .
C58 N4 Y2 138.5(3) .
C7 O1 C4 104.7(4) .
C7 O1 Y1 126.7(3) .
C4 O1 Y1 125.9(3) .
C11 O2 C8 104.2(4) .
C11 O2 Y1 131.5(3) .
C8 O2 Y1 124.2(4) .
C12 O3 C15 104.3(4) .
C12 O3 Y2 118.2(3) .
C15 O3 Y2 130.1(3) .
C16 O4 Y2 175.8(4) .
O2 Y1 N1 93.21(13) .
O2 Y1 O1 84.75(12) .
N1 Y1 O1 136.12(13) .
O2 Y1 N2 97.45(12) .
N1 Y1 N2 55.31(14) .
O1 Y1 N2 81.42(13) .
O2 Y1 C20 97.82(13) .
N1 Y1 C20 27.73(13) .
O1 Y1 C20 109.05(14) .
N2 Y1 C20 27.69(13) .
O2 Y1 Y2 107.03(9) .
N1 Y1 Y2 115.39(10) .
O1 Y1 Y2 106.97(8) .
N2 Y1 Y2 154.62(9) .
C20 Y1 Y2 137.62(11) .
O2 Y1 H1 87.8(10) .
N1 Y1 H1 85.0(11) .
O1 Y1 H1 138.5(11) .
N2 Y1 H1 140.1(11) .
C20 Y1 H1 112.4(11) .
Y2 Y1 H1 37.7(11) .
O2 Y1 H2 148.9(11) .
N1 Y1 H2 103.9(11) .
O1 Y1 H2 99.6(11) .
N2 Y1 H2 113.6(11) .
C20 Y1 H2 109.4(11) .
Y2 Y1 H2 42.1(10) .
H1 Y1 H2 68.4(15) .
O2 Y1 H3 82.0(10) .
N1 Y1 H3 147.6(11) .
O1 Y1 H3 75.6(11) .
N2 Y1 H3 157.0(11) .
C20 Y1 H3 175.3(11) .
Y2 Y1 H3 38.8(10) .
H1 Y1 H3 62.9(15) .
H2 Y1 H3 69.6(15) .
O4 Y2 N4 97.58(14) .
O4 Y2 O3 89.22(13) .
N4 Y2 O3 137.46(12) .
O4 Y2 N3 97.52(13) .
N4 Y2 N3 54.64(13) .
O3 Y2 N3 82.88(13) .
O4 Y2 C51 97.94(14) .
N4 Y2 C51 27.13(13) .
O3 Y2 C51 110.40(13) .
N3 Y2 C51 27.52(13) .
O4 Y2 Y1 121.45(10) .
N4 Y2 Y1 109.03(9) .
O3 Y2 Y1 102.57(8) .
N3 Y2 Y1 140.46(9) .
C51 Y2 Y1 128.46(10) .
O4 Y2 H1 101.0(9) .
N4 Y2 H1 141.1(10) .
O3 Y2 H1 76.9(10) .
N3 Y2 H1 152.2(10) .
C51 Y2 H1 159.8(9) .
Y1 Y2 H1 32.8(10) .
O4 Y2 H2 160.8(10) .
N4 Y2 H2 91.7(11) .
O3 Y2 H2 95.3(11) .
N3 Y2 H2 101.6(10) .
C51 Y2 H2 97.9(10) .
Y1 Y2 H2 39.4(10) .
H1 Y2 H2 62.2(14) .
O4 Y2 H3 97.6(10) .
N4 Y2 H3 85.9(10) .
O3 Y2 H3 134.9(10) .
N3 Y2 H3 139.2(10) .
C51 Y2 H3 112.6(10) .
Y1 Y2 H3 37.4(10) .
H1 Y2 H3 58.1(14) .
H2 Y2 H3 66.2(14) .
O5 Si1 C101 109.0(3) .
O5 Si1 C102 109.7(3) .
C101 Si1 C102 110.3(3) .
O5 Si1 C103 110.1(3) .
C101 Si1 C103 109.2(4) .
C102 Si1 C103 108.6(4) .
Si1 O5 Si1 180.0 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C4 O1 1.454(6) .
C4 C5 1.485(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.528(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.514(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O1 1.451(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.446(9) .
C8 O2 1.463(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.512(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.491(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O2 1.420(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O3 1.446(5) .
C12 C13 1.483(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.538(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.511(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 O3 1.453(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O4 1.364(6) .
C16 C17' 1.403(17) .
C16 C17 1.50(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.57(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.61(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C17' C18' 1.50(3) .
C17' H17C 0.9900 .
C17' H17D 0.9900 .
C18' C19 1.480(17) .
C18' H18C 0.9900 .
C18' H18D 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 N2 1.338(6) .
C20 N1 1.346(6) .
C20 C21 1.488(7) .
C20 Y1 2.874(5) .
C21 C26 1.386(7) .
C21 C22 1.389(6) .
C22 C23 1.384(7) .
C22 H22 0.9500 .
C23 C24 1.369(8) .
C23 H23 0.9500 .
C24 C25 1.368(8) .
C24 H24 0.9500 .
C25 C26 1.390(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C35 1.406(7) .
C27 C28 1.420(7) .
C27 N1 1.427(6) .
C28 C32 1.371(7) .
C28 C29 1.528(7) .
C29 C30 1.518(7) .
C29 C31 1.525(7) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.385(7) .
C32 H32 0.9500 .
C33 C34 1.367(7) .
C33 H33 0.9500 .
C34 C35 1.393(7) .
C34 H34 0.9500 .
C35 C36 1.519(7) .
C36 C38 1.534(7) .
C36 C37 1.536(7) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.414(7) .
C39 C47 1.422(7) .
C39 N2 1.429(6) .
C40 C44 1.384(7) .
C40 C41 1.524(7) .
C41 C43 1.529(7) .
C41 C42 1.536(7) .
C41 H41 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.378(7) .
C44 H44 0.9500 .
C45 C46 1.363(8) .
C45 H45 0.9500 .
C46 C47 1.396(7) .
C46 H46 0.9500 .
C47 C48 1.493(7) .
C48 C50 1.544(7) .
C48 C49 1.549(8) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 N4 1.331(6) .
C51 N3 1.342(6) .
C51 C52 1.505(6) .
C51 Y2 2.899(5) .
C52 C53 1.383(7) .
C52 C57 1.389(7) .
C53 C54 1.405(7) .
C53 H53 0.9500 .
C54 C55 1.362(8) .
C54 H54 0.9500 .
C55 C56 1.379(8) .
C55 H55 0.9500 .
C56 C57 1.383(7) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 N4 1.411(6) .
C58 C59 1.415(7) .
C58 C66 1.416(7) .
C59 C63 1.387(7) .
C59 C60 1.524(7) .
C60 C62 1.527(6) .
C60 C61 1.536(7) .
C60 H60 1.0000 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.379(7) .
C63 H63 0.9500 .
C64 C65 1.370(7) .
C64 H64 0.9500 .
C65 C66 1.394(7) .
C65 H65 0.9500 .
C66 C67 1.522(7) .
C67 C69 1.518(7) .
C67 C68 1.541(7) .
C67 H67 1.0000 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.404(6) .
C70 C78 1.407(6) .
C70 N3 1.427(6) .
C71 C75 1.391(7) .
C71 C72 1.517(7) .
C72 C74 1.533(7) .
C72 C73 1.542(7) .
C72 H72 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.377(7) .
C75 H75 0.9500 .
C76 C77 1.377(7) .
C76 H76 0.9500 .
C77 C78 1.391(6) .
C77 H77 0.9500 .
C78 C79 1.521(6) .
C79 C81 1.519(7) .
C79 C80 1.531(7) .
C79 H79 1.0000 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C101 Si1 1.817(6) .
C101 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C102 Si1 1.836(6) .
C102 H10F 0.9800 .
C102 H10G 0.9800 .
C102 H10H 0.9800 .
C103 Si1 1.847(8) .
C103 H10I 0.9800 .
C103 H10J 0.9800 .
C103 H10K 0.9800 .
N1 Y1 2.391(4) .
N2 Y1 2.468(4) .
N3 Y2 2.485(4) .
N4 Y2 2.424(4) .
O1 Y1 2.394(3) .
O2 Y1 2.354(3) .
O3 Y2 2.430(3) .
O4 Y2 2.067(3) .
Y1 Y2 3.3903(8) .
Y1 H1 1.95(4) .
Y1 H2 2.17(4) .
Y1 H3 2.12(4) .
Y2 H1 2.20(4) .
Y2 H2 2.30(4) .
Y2 H3 2.19(4) .
Si1 O5 1.585(2) .
O5 Si1 1.585(2) 3_656
