#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/48/4084826.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_4084826
loop_
_publ_author_name
'Zeng, Tinghua'
'Wang, Yaorong'
'Shen, Qi'
'Yao, Yingming'
'Luo, Yunjie'
'Cui, Dongmei'
_publ_section_title
;
 Synthesis and Characterization of Amine-Bridged Bis(phenolate) Yttrium
 Guanidinates and Their Application in the Ring-Opening Polymerization of
 1,4-Dioxan-2-one
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6803
_journal_paper_doi               10.1021/om5008242
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         '2(C53 H94 N5 O2 Si2 Y), C4 H8 O'
_chemical_formula_sum            'C110 H196 N10 O5 Si4 Y2'
_chemical_formula_weight         2028.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.385(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.4343(15)
_cell_length_b                   10.9607(4)
_cell_length_c                   30.1541(16)
_cell_measurement_reflns_used    26027
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     12051.3(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            56663
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4399
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         13776
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+63.8238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2394
_reflns_number_gt                11279
_reflns_number_total             13776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5008242_si_002.cif
_cod_data_source_block           shelxl-zth01
_cod_depositor_comments
'Adding full bibliography for 4084826--4084829.cif.'
_cod_original_cell_volume        12051.3(9)
_cod_original_sg_symbol_Hall     'C -2yc'
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4084826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Y1 Y 0.146464(13) 0.82229(5) 0.027496(17) 0.02698(14) Uani 1 1 d .
O1 O 0.11888(10) 0.7519(4) -0.04475(13) 0.0355(9) Uani 1 1 d .
O2 O 0.19112(10) 0.9072(3) 0.08460(13) 0.0337(8) Uani 1 1 d .
O3 O 0.0301(11) 0.163(3) 0.8236(15) 0.285(12) Uani 0.50 1 d PD
N1 N 0.18952(11) 0.8891(4) -0.01215(14) 0.0270(9) Uani 1 1 d .
N2 N 0.12779(12) 1.0380(4) -0.00853(16) 0.0330(10) Uani 1 1 d .
N4 N 0.10598(11) 0.7640(4) 0.06544(16) 0.0323(10) Uani 1 1 d .
N3 N 0.15193(11) 0.6391(4) 0.06841(16) 0.0308(10) Uani 1 1 d .
N5 N 0.11067(11) 0.5676(4) 0.10561(15) 0.0292(9) Uani 1 1 d .
Si1 Si 0.07957(4) 0.45695(15) 0.07135(6) 0.0359(4) Uani 1 1 d .
Si2 Si 0.12585(4) 0.57266(16) 0.16861(6) 0.0387(4) Uani 1 1 d .
C1 C 0.11702(15) 0.7735(5) -0.08943(19) 0.0337(12) Uani 1 1 d .
C2 C 0.08442(15) 0.7622(5) -0.13090(19) 0.0344(12) Uani 1 1 d .
C3 C 0.08555(16) 0.7987(6) -0.1743(2) 0.0412(14) Uani 1 1 d .
H3 H 0.0638 0.7922 -0.2018 0.049 Uiso 1 1 calc R
C4 C 0.11662(17) 0.8444(6) -0.1802(2) 0.0421(14) Uani 1 1 d .
C5 C 0.14861(16) 0.8457(5) -0.13973(19) 0.0380(13) Uani 1 1 d .
H5 H 0.1706 0.8709 -0.1423 0.046 Uiso 1 1 calc R
C6 C 0.14899(15) 0.8104(5) -0.09525(19) 0.0349(12) Uani 1 1 d .
C7 C 0.22421(14) 0.9606(5) 0.09710(19) 0.0318(12) Uani 1 1 d .
C8 C 0.24127(15) 1.0286(5) 0.13995(19) 0.0329(12) Uani 1 1 d .
C9 C 0.27618(15) 1.0758(5) 0.1489(2) 0.0370(13) Uani 1 1 d .
H9 H 0.2876 1.1204 0.1773 0.044 Uiso 1 1 calc R
C10 C 0.29520(14) 1.0618(5) 0.1187(2) 0.0345(12) Uani 1 1 d .
C11 C 0.27745(14) 0.9990(5) 0.0763(2) 0.0384(13) Uani 1 1 d .
H11 H 0.2889 0.9900 0.0543 0.046 Uiso 1 1 calc R
C12 C 0.24243(14) 0.9483(5) 0.06579(19) 0.0327(12) Uani 1 1 d .
C13 C 0.18490(14) 0.8047(5) -0.05323(19) 0.0348(12) Uani 1 1 d .
H13A H 0.2045 0.8220 -0.0648 0.042 Uiso 1 1 calc R
H13B H 0.1884 0.7209 -0.0410 0.042 Uiso 1 1 calc R
C14 C 0.22749(14) 0.8663(5) 0.0227(2) 0.0351(12) Uani 1 1 d .
H14A H 0.2440 0.8715 0.0054 0.042 Uiso 1 1 calc R
H14B H 0.2286 0.7822 0.0343 0.042 Uiso 1 1 calc R
C15 C 0.18392(17) 1.0188(6) -0.0276(3) 0.0483(11) Uani 1 1 d .
H15A H 0.1922 1.0309 -0.0541 0.058 Uiso 1 1 calc R
H15B H 0.1989 1.0709 -0.0009 0.058 Uiso 1 1 calc R
C16 C 0.14398(17) 1.0568(6) -0.0438(2) 0.0483(11) Uani 1 1 d .
H16A H 0.1420 1.1435 -0.0523 0.058 Uiso 1 1 calc R
H16B H 0.1297 1.0110 -0.0728 0.058 Uiso 1 1 calc R
C17 C 0.0880(2) 1.0506(8) -0.0340(4) 0.096(3) Uani 1 1 d .
H17A H 0.0825 1.1304 -0.0490 0.145 Uiso 1 1 calc R
H17B H 0.0760 1.0418 -0.0115 0.145 Uiso 1 1 calc R
H17C H 0.0792 0.9880 -0.0585 0.145 Uiso 1 1 calc R
C18 C 0.1383(3) 1.1301(7) 0.0288(3) 0.099(4) Uani 1 1 d .
H18A H 0.1646 1.1274 0.0464 0.148 Uiso 1 1 calc R
H18B H 0.1259 1.1145 0.0505 0.148 Uiso 1 1 calc R
H18C H 0.1314 1.2101 0.0144 0.148 Uiso 1 1 calc R
C19 C 0.04941(15) 0.7016(6) -0.1295(2) 0.0398(14) Uani 1 1 d .
C20 C 0.01802(17) 0.6941(7) -0.1783(2) 0.0591(19) Uani 1 1 d .
H20A H 0.0108 0.7758 -0.1906 0.089 Uiso 1 1 calc R
H20B H -0.0027 0.6527 -0.1750 0.089 Uiso 1 1 calc R
H20C H 0.0260 0.6490 -0.2003 0.089 Uiso 1 1 calc R
C21 C 0.05910(18) 0.5709(6) -0.1107(2) 0.0543(17) Uani 1 1 d .
H21A H 0.0674 0.5253 -0.1322 0.081 Uiso 1 1 calc R
H21B H 0.0376 0.5318 -0.1089 0.081 Uiso 1 1 calc R
H21C H 0.0785 0.5731 -0.0790 0.081 Uiso 1 1 calc R
C22 C 0.03553(19) 0.7716(7) -0.0957(3) 0.063(2) Uani 1 1 d .
H22A H 0.0548 0.7754 -0.0640 0.095 Uiso 1 1 calc R
H22B H 0.0144 0.7301 -0.0940 0.095 Uiso 1 1 calc R
H22C H 0.0287 0.8537 -0.1078 0.095 Uiso 1 1 calc R
C23 C 0.1159(3) 0.8816(11) -0.2291(3) 0.109(2) Uani 1 1 d .
C24 C 0.1498(3) 0.9380(11) -0.2285(3) 0.109(2) Uani 1 1 d .
H24A H 0.1676 0.8748 -0.2265 0.163 Uiso 1 1 calc R
H24B H 0.1597 0.9916 -0.2010 0.163 Uiso 1 1 calc R
H24C H 0.1446 0.9847 -0.2577 0.163 Uiso 1 1 calc R
C25 C 0.0950(3) 0.8007(10) -0.2682(3) 0.109(2) Uani 1 1 d .
H25A H 0.0977 0.8264 -0.2974 0.163 Uiso 1 1 calc R
H25B H 0.0692 0.8039 -0.2728 0.163 Uiso 1 1 calc R
H25C H 0.1039 0.7178 -0.2605 0.163 Uiso 1 1 calc R
C26 C 0.0921(3) 1.0069(10) -0.2432(3) 0.109(2) Uani 1 1 d .
H26A H 0.0877 1.0285 -0.2761 0.163 Uiso 1 1 calc R
H26B H 0.1056 1.0720 -0.2220 0.163 Uiso 1 1 calc R
H26C H 0.0688 0.9950 -0.2398 0.163 Uiso 1 1 calc R
C27 C 0.22399(16) 1.0404(6) 0.1778(2) 0.0413(14) Uani 1 1 d .
C28 C 0.18451(17) 1.0881(8) 0.1553(2) 0.064(2) Uani 1 1 d .
H28A H 0.1695 1.0298 0.1318 0.096 Uiso 1 1 calc R
H28B H 0.1843 1.1657 0.1397 0.096 Uiso 1 1 calc R
H28C H 0.1748 1.0989 0.1802 0.096 Uiso 1 1 calc R
C29 C 0.2245(2) 0.9147(7) 0.1998(2) 0.062(2) Uani 1 1 d .
H29A H 0.2124 0.9188 0.2224 0.093 Uiso 1 1 calc R
H29B H 0.2497 0.8885 0.2165 0.093 Uiso 1 1 calc R
H29C H 0.2118 0.8567 0.1747 0.093 Uiso 1 1 calc R
C30 C 0.24559(19) 1.1272(7) 0.2186(2) 0.0531(17) Uani 1 1 d .
H30A H 0.2471 1.2069 0.2055 0.080 Uiso 1 1 calc R
H30B H 0.2701 1.0953 0.2353 0.080 Uiso 1 1 calc R
H30C H 0.2332 1.1344 0.2408 0.080 Uiso 1 1 calc R
C31 C 0.33501(15) 1.1053(5) 0.1331(2) 0.0402(14) Uani 1 1 d .
C32 C 0.35973(18) 1.0180(8) 0.1710(3) 0.069(2) Uani 1 1 d .
H32A H 0.3525 1.0170 0.1984 0.104 Uiso 1 1 calc R
H32B H 0.3850 1.0448 0.1812 0.104 Uiso 1 1 calc R
H32C H 0.3574 0.9365 0.1576 0.104 Uiso 1 1 calc R
C33 C 0.3401(2) 1.2337(8) 0.1523(4) 0.104(4) Uani 1 1 d .
H33A H 0.3235 1.2879 0.1284 0.157 Uiso 1 1 calc R
H33B H 0.3652 1.2593 0.1597 0.157 Uiso 1 1 calc R
H33C H 0.3348 1.2366 0.1812 0.157 Uiso 1 1 calc R
C34 C 0.34808(19) 1.0985(8) 0.0913(3) 0.069(2) Uani 1 1 d .
H34A H 0.3491 1.0139 0.0825 0.104 Uiso 1 1 calc R
H34B H 0.3723 1.1347 0.1009 0.104 Uiso 1 1 calc R
H34C H 0.3311 1.1428 0.0640 0.104 Uiso 1 1 calc R
C35 C 0.12317(13) 0.6562(5) 0.08060(18) 0.0275(11) Uani 1 1 d .
C36 C 0.17661(14) 0.5358(5) 0.0852(2) 0.0348(12) Uani 1 1 d .
H36 H 0.1645 0.4709 0.0966 0.042 Uiso 1 1 calc R
C37 C 0.21204(15) 0.5759(6) 0.1266(2) 0.0478(16) Uani 1 1 d .
H37A H 0.2232 0.6442 0.1161 0.057 Uiso 1 1 calc R
H37B H 0.2061 0.6039 0.1537 0.057 Uiso 1 1 calc R
C38 C 0.23950(19) 0.4699(8) 0.1430(3) 0.067(2) Uani 1 1 d .
H38A H 0.2621 0.4981 0.1686 0.081 Uiso 1 1 calc R
H38B H 0.2291 0.4043 0.1559 0.081 Uiso 1 1 calc R
C39 C 0.24854(19) 0.4210(7) 0.1020(3) 0.069(2) Uani 1 1 d .
H39A H 0.2648 0.3502 0.1130 0.082 Uiso 1 1 calc R
H39B H 0.2615 0.4837 0.0915 0.082 Uiso 1 1 calc R
C40 C 0.2141(2) 0.3842(7) 0.0604(3) 0.067(2) Uani 1 1 d .
H40A H 0.2030 0.3141 0.0699 0.081 Uiso 1 1 calc R
H40B H 0.2207 0.3586 0.0336 0.081 Uiso 1 1 calc R
C41 C 0.18605(17) 0.4870(6) 0.0437(2) 0.0494(16) Uani 1 1 d .
H41A H 0.1637 0.4568 0.0182 0.059 Uiso 1 1 calc R
H41B H 0.1959 0.5535 0.0304 0.059 Uiso 1 1 calc R
C42 C 0.07419(14) 0.7981(5) 0.07625(18) 0.0317(12) Uani 1 1 d .
H42 H 0.0717 0.7383 0.0994 0.038 Uiso 1 1 calc R
C43 C 0.03897(15) 0.7959(6) 0.0315(2) 0.0400(14) Uani 1 1 d .
H43A H 0.0410 0.8541 0.0080 0.048 Uiso 1 1 calc R
H43B H 0.0355 0.7144 0.0171 0.048 Uiso 1 1 calc R
C44 C 0.00602(16) 0.8286(6) 0.0437(3) 0.0508(16) Uani 1 1 d .
H44A H -0.0160 0.8302 0.0141 0.061 Uiso 1 1 calc R
H44B H 0.0026 0.7655 0.0646 0.061 Uiso 1 1 calc R
C45 C 0.01050(17) 0.9513(7) 0.0684(3) 0.0575(19) Uani 1 1 d .
H45A H 0.0101 1.0159 0.0457 0.069 Uiso 1 1 calc R
H45B H -0.0101 0.9649 0.0784 0.069 Uiso 1 1 calc R
C46 C 0.04593(17) 0.9578(7) 0.1116(2) 0.0518(17) Uani 1 1 d .
H46A H 0.0447 0.9020 0.1363 0.062 Uiso 1 1 calc R
H46B H 0.0492 1.0407 0.1247 0.062 Uiso 1 1 calc R
C47 C 0.07892(16) 0.9241(6) 0.0989(2) 0.0437(14) Uani 1 1 d .
H47A H 0.0816 0.9847 0.0766 0.052 Uiso 1 1 calc R
H47B H 0.1013 0.9256 0.1281 0.052 Uiso 1 1 calc R
C48 C 0.1464(2) 0.7240(6) 0.1904(2) 0.0560(18) Uani 1 1 d .
H48A H 0.1605 0.7505 0.1719 0.084 Uiso 1 1 calc R
H48B H 0.1624 0.7181 0.2240 0.084 Uiso 1 1 calc R
H48C H 0.1271 0.7825 0.1868 0.084 Uiso 1 1 calc R
C49 C 0.16041(19) 0.4511(7) 0.1976(2) 0.0553(18) Uani 1 1 d .
H49A H 0.1502 0.3720 0.1849 0.083 Uiso 1 1 calc R
H49B H 0.1667 0.4524 0.2320 0.083 Uiso 1 1 calc R
H49C H 0.1823 0.4656 0.1909 0.083 Uiso 1 1 calc R
C50 C 0.08607(19) 0.5483(8) 0.1872(2) 0.0586(19) Uani 1 1 d .
H50A H 0.0682 0.6129 0.1741 0.088 Uiso 1 1 calc R
H50B H 0.0947 0.5494 0.2219 0.088 Uiso 1 1 calc R
H50C H 0.0748 0.4701 0.1753 0.088 Uiso 1 1 calc R
C51 C 0.07879(18) 0.4586(6) 0.0097(2) 0.0488(16) Uani 1 1 d .
H51A H 0.0700 0.5372 -0.0049 0.073 Uiso 1 1 calc R
H51B H 0.0626 0.3948 -0.0090 0.073 Uiso 1 1 calc R
H51C H 0.1034 0.4447 0.0107 0.073 Uiso 1 1 calc R
C52 C 0.03187(16) 0.4813(6) 0.0681(3) 0.0525(17) Uani 1 1 d .
H52A H 0.0317 0.4787 0.1001 0.079 Uiso 1 1 calc R
H52B H 0.0160 0.4177 0.0486 0.079 Uiso 1 1 calc R
H52C H 0.0231 0.5603 0.0538 0.079 Uiso 1 1 calc R
C53 C 0.0935(2) 0.3023(6) 0.0983(2) 0.0542(17) Uani 1 1 d .
H53A H 0.1191 0.2883 0.1039 0.081 Uiso 1 1 calc R
H53B H 0.0785 0.2407 0.0765 0.081 Uiso 1 1 calc R
H53C H 0.0902 0.2976 0.1285 0.081 Uiso 1 1 calc R
C54 C 0.0123(16) 0.086(4) 0.7827(16) 0.285(12) Uani 0.50 1 d PD
C55 C 0.0000 0.155(3) 0.7500 0.285(12) Uani 1 2 d SD
C56 C 0.0000 0.296(3) 0.7500 0.285(12) Uani 1 2 d SD
C57 C 0.0176(18) 0.272(5) 0.814(3) 0.285(12) Uani 0.50 1 d P
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
O2 Y1 O1 154.35(14) . .
O2 Y1 N3 93.82(15) . .
O1 Y1 N3 97.78(15) . .
O2 Y1 N4 103.06(15) . .
O1 Y1 N4 102.45(15) . .
N3 Y1 N4 57.05(15) . .
O2 Y1 N1 76.15(13) . .
O1 Y1 N1 78.39(13) . .
N3 Y1 N1 123.92(14) . .
N4 Y1 N1 178.70(15) . .
O2 Y1 N2 87.49(14) . .
O1 Y1 N2 87.13(14) . .
N3 Y1 N2 165.03(14) . .
N4 Y1 N2 108.13(14) . .
N1 Y1 N2 70.86(13) . .
O2 Y1 C35 99.80(14) . .
O1 Y1 C35 101.22(14) . .
N3 Y1 C35 28.22(14) . .
N4 Y1 C35 28.83(14) . .
N1 Y1 C35 152.14(14) . .
N2 Y1 C35 136.94(14) . .
C1 O1 Y1 139.4(3) . .
C7 O2 Y1 145.4(3) . .
C57 O3 C54 110(5) . .
C15 N1 C14 111.8(4) . .
C15 N1 C13 111.9(4) . .
C14 N1 C13 104.7(4) . .
C15 N1 Y1 112.3(3) . .
C14 N1 Y1 107.1(3) . .
C13 N1 Y1 108.7(3) . .
C16 N2 C18 113.3(6) . .
C16 N2 C17 106.5(6) . .
C18 N2 C17 105.8(7) . .
C16 N2 Y1 107.7(3) . .
C18 N2 Y1 111.0(4) . .
C17 N2 Y1 112.5(4) . .
C35 N4 C42 120.7(4) . .
C35 N4 Y1 93.2(3) . .
C42 N4 Y1 146.1(3) . .
C35 N3 C36 122.8(4) . .
C35 N3 Y1 96.2(3) . .
C36 N3 Y1 140.6(3) . .
C35 N5 Si1 117.6(3) . .
C35 N5 Si2 120.3(3) . .
Si1 N5 Si2 122.1(2) . .
N5 Si1 C51 109.0(3) . .
N5 Si1 C52 113.4(3) . .
C51 Si1 C52 108.4(3) . .
N5 Si1 C53 110.3(3) . .
C51 Si1 C53 109.6(3) . .
C52 Si1 C53 106.1(3) . .
N5 Si2 C48 109.5(3) . .
N5 Si2 C49 111.7(3) . .
C48 Si2 C49 109.3(3) . .
N5 Si2 C50 109.8(3) . .
C48 Si2 C50 108.9(3) . .
C49 Si2 C50 107.6(3) . .
O1 C1 C6 118.0(5) . .
O1 C1 C2 123.7(5) . .
C6 C1 C2 118.3(5) . .
C3 C2 C1 117.6(5) . .
C3 C2 C19 120.0(5) . .
C1 C2 C19 122.2(5) . .
C2 C3 C4 124.7(5) . .
C2 C3 H3 117.7 . .
C4 C3 H3 117.7 . .
C5 C4 C3 116.2(5) . .
C5 C4 C23 121.9(7) . .
C3 C4 C23 121.7(7) . .
C4 C5 C6 121.4(5) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 121.5(5) . .
C5 C6 C13 119.1(5) . .
C1 C6 C13 119.3(5) . .
O2 C7 C12 117.6(5) . .
O2 C7 C8 123.8(5) . .
C12 C7 C8 118.6(5) . .
C9 C8 C7 117.4(5) . .
C9 C8 C27 120.5(5) . .
C7 C8 C27 121.9(5) . .
C10 C9 C8 124.8(5) . .
C10 C9 H9 117.6 . .
C8 C9 H9 117.6 . .
C11 C10 C9 116.8(5) . .
C11 C10 C31 121.3(5) . .
C9 C10 C31 121.8(5) . .
C10 C11 C12 120.8(5) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C7 C12 C11 121.6(5) . .
C7 C12 C14 120.6(5) . .
C11 C12 C14 117.3(5) . .
C6 C13 N1 116.8(4) . .
C6 C13 H13A 108.1 . .
N1 C13 H13A 108.1 . .
C6 C13 H13B 108.1 . .
N1 C13 H13B 108.1 . .
H13A C13 H13B 107.3 . .
N1 C14 C12 118.0(4) . .
N1 C14 H14A 107.8 . .
C12 C14 H14A 107.8 . .
N1 C14 H14B 107.8 . .
C12 C14 H14B 107.8 . .
H14A C14 H14B 107.2 . .
N1 C15 C16 112.0(5) . .
N1 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
N1 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
N2 C16 C15 114.7(5) . .
N2 C16 H16A 108.6 . .
C15 C16 H16A 108.6 . .
N2 C16 H16B 108.6 . .
C15 C16 H16B 108.6 . .
H16A C16 H16B 107.6 . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C21 107.7(5) . .
C20 C19 C22 107.7(5) . .
C21 C19 C22 108.9(6) . .
C20 C19 C2 113.7(5) . .
C21 C19 C2 108.2(5) . .
C22 C19 C2 110.5(5) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C24 120.0(9) . .
C25 C23 C4 114.7(8) . .
C24 C23 C4 114.9(8) . .
C25 C23 C26 102.2(9) . .
C24 C23 C26 94.6(9) . .
C4 C23 C26 106.0(8) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 C27 C30 107.5(5) . .
C29 C27 C28 110.1(6) . .
C30 C27 C28 107.7(5) . .
C29 C27 C8 108.0(5) . .
C30 C27 C8 112.3(5) . .
C28 C27 C8 111.2(5) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 C31 C32 110.2(7) . .
C33 C31 C34 108.9(7) . .
C32 C31 C34 105.4(6) . .
C33 C31 C10 111.7(5) . .
C32 C31 C10 108.1(5) . .
C34 C31 C10 112.2(5) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N3 C35 N4 113.5(4) . .
N3 C35 N5 123.5(4) . .
N4 C35 N5 122.9(4) . .
N3 C35 Y1 55.6(3) . .
N4 C35 Y1 58.0(3) . .
N5 C35 Y1 177.1(4) . .
N3 C36 C41 109.1(5) . .
N3 C36 C37 109.9(5) . .
C41 C36 C37 109.6(5) . .
N3 C36 H36 109.4 . .
C41 C36 H36 109.4 . .
C37 C36 H36 109.4 . .
C38 C37 C36 110.8(6) . .
C38 C37 H37A 109.5 . .
C36 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
C39 C38 C37 111.3(6) . .
C39 C38 H38A 109.4 . .
C37 C38 H38A 109.4 . .
C39 C38 H38B 109.4 . .
C37 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C38 C39 C40 111.0(6) . .
C38 C39 H39A 109.4 . .
C40 C39 H39A 109.4 . .
C38 C39 H39B 109.4 . .
C40 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C39 C40 C41 112.7(6) . .
C39 C40 H40A 109.0 . .
C41 C40 H40A 109.0 . .
C39 C40 H40B 109.0 . .
C41 C40 H40B 109.0 . .
H40A C40 H40B 107.8 . .
C40 C41 C36 111.1(6) . .
C40 C41 H41A 109.4 . .
C36 C41 H41A 109.4 . .
C40 C41 H41B 109.4 . .
C36 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
N4 C42 C47 111.3(4) . .
N4 C42 C43 111.7(4) . .
C47 C42 C43 109.1(5) . .
N4 C42 H42 108.2 . .
C47 C42 H42 108.2 . .
C43 C42 H42 108.2 . .
C44 C43 C42 110.9(5) . .
C44 C43 H43A 109.5 . .
C42 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 108.0 . .
C45 C44 C43 112.2(5) . .
C45 C44 H44A 109.2 . .
C43 C44 H44A 109.2 . .
C45 C44 H44B 109.2 . .
C43 C44 H44B 109.2 . .
H44A C44 H44B 107.9 . .
C46 C45 C44 111.3(5) . .
C46 C45 H45A 109.4 . .
C44 C45 H45A 109.4 . .
C46 C45 H45B 109.4 . .
C44 C45 H45B 109.4 . .
H45A C45 H45B 108.0 . .
C45 C46 C47 111.7(5) . .
C45 C46 H46A 109.3 . .
C47 C46 H46A 109.3 . .
C45 C46 H46B 109.3 . .
C47 C46 H46B 109.3 . .
H46A C46 H46B 107.9 . .
C42 C47 C46 111.1(5) . .
C42 C47 H47A 109.4 . .
C46 C47 H47A 109.4 . .
C42 C47 H47B 109.4 . .
C46 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
Si2 C48 H48A 109.5 . .
Si2 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
Si2 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
Si2 C49 H49A 109.5 . .
Si2 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
Si2 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
Si2 C50 H50A 109.5 . .
Si2 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
Si2 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
Si1 C51 H51A 109.5 . .
Si1 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
Si1 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
Si1 C52 H52A 109.5 . .
Si1 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
Si1 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
Si1 C53 H53A 109.5 . .
Si1 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
Si1 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 O3 104(4) . .
C55 C54 C54 40(3) . 2_556
O3 C54 C54 144(3) . 2_556
C54 C55 C54 101(5) . 2_556
C54 C55 C56 130(3) . .
C54 C55 C56 130(3) 2_556 .
C55 C56 C57 82(2) . .
C55 C56 C57 82(2) . 2_556
C57 C56 C57 163(4) . 2_556
O3 C57 C56 109(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2 2.150(4) .
Y1 O1 2.173(4) .
Y1 N3 2.323(4) .
Y1 N4 2.378(4) .
Y1 N1 2.528(4) .
Y1 N2 2.589(4) .
Y1 C35 2.800(5) .
O1 C1 1.342(6) .
O2 C7 1.346(6) .
O3 C57 1.28(6) .
O3 C54 1.439(10) .
N1 C15 1.487(7) .
N1 C14 1.487(6) .
N1 C13 1.500(7) .
N2 C16 1.448(7) .
N2 C18 1.450(9) .
N2 C17 1.468(8) .
N4 C35 1.352(6) .
N4 C42 1.459(6) .
N3 C35 1.332(6) .
N3 C36 1.453(6) .
N5 C35 1.428(6) .
N5 Si1 1.755(5) .
N5 Si2 1.762(4) .
Si1 C51 1.847(6) .
Si1 C52 1.865(6) .
Si1 C53 1.870(6) .
Si2 C48 1.853(7) .
Si2 C49 1.868(7) .
Si2 C50 1.875(7) .
C1 C6 1.397(7) .
C1 C2 1.417(7) .
C2 C3 1.387(8) .
C2 C19 1.547(8) .
C3 C4 1.396(8) .
C3 H3 0.9400 .
C4 C5 1.382(8) .
C4 C23 1.520(10) .
C5 C6 1.390(8) .
C5 H5 0.9400 .
C6 C13 1.499(7) .
C7 C12 1.394(8) .
C7 C8 1.420(7) .
C8 C9 1.398(7) .
C8 C27 1.542(8) .
C9 C10 1.391(8) .
C9 H9 0.9400 .
C10 C11 1.384(8) .
C10 C31 1.536(7) .
C11 C12 1.408(7) .
C11 H11 0.9400 .
C12 C14 1.502(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C15 C16 1.519(8) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 C20 1.522(8) .
C19 C21 1.534(9) .
C19 C22 1.534(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 C25 1.455(13) .
C23 C24 1.468(14) .
C23 C26 1.626(16) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 H26C 0.9700 .
C27 C29 1.527(9) .
C27 C30 1.532(8) .
C27 C28 1.534(9) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C31 C33 1.506(9) .
C31 C32 1.524(9) .
C31 C34 1.536(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
C36 C41 1.531(8) .
C36 C37 1.542(8) .
C36 H36 0.9900 .
C37 C38 1.536(9) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C38 C39 1.508(11) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 C40 1.511(11) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 C41 1.525(9) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 C47 1.521(8) .
C42 C43 1.524(7) .
C42 H42 0.9900 .
C43 C44 1.521(8) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 C45 1.514(9) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.506(9) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 C47 1.533(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C48 H48C 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 H49C 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 H50C 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 H51C 0.9700 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C52 H52C 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 H53C 0.9700 .
C54 C55 1.19(5) .
C54 C54 1.83(9) 2_556
C55 C54 1.19(5) 2_556
C55 C56 1.545(10) .
C56 C57 1.82(7) .
C56 C57 1.82(7) 2_556
