#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/14/7001432.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_7001432
loop_
_publ_author_name
'Mills, David P.'
'Cooper, Oliver J.'
'McMaster, Jonathan'
'Lewis, William'
'Liddle, Stephen T.'
_publ_section_title
;
 Synthesis and reactivity of the yttrium-alkyl-carbene complex
 [Y(BIPM)(CH2C6H5)(THF)] (BIPM = {C(PPh2NSiMe3)2})
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4547
_journal_page_last               4555
_journal_paper_doi               10.1039/b902079a
_journal_year                    2009
_chemical_formula_moiety         'C110.10 H118.10 N4 O2 P4 Si4 Y2'
_chemical_formula_sum            'C110.1 H118.1 N4 O2 P4 Si4 Y2'
_chemical_formula_weight         1943.45
_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           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.039(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2508(12)
_cell_length_b                   19.8328(18)
_cell_length_c                   20.2611(18)
_cell_measurement_reflns_used    5577
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.30
_cell_volume                     5117.4(8)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23074
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2033
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.74
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     1025
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0661
_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)+(0.0836P)²+13.1926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.169
_refine_ls_wR_factor_ref         0.177
_reflns_number_gt                5270
_reflns_number_total             6686
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b902079a.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C110.10 H118.10 N4 O2 P4 Si4 Y2'
_cod_database_code               7001432
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
Y1 Y 0.03973(4) 0.41700(3) 0.04449(3) 0.0298(2) Uani 1 1 d . . .
C1 C 0.0018(4) 0.5378(3) 0.0803(3) 0.0365(15) Uani 1 1 d . . .
P1 P 0.10911(12) 0.52739(9) 0.15170(7) 0.0381(4) Uani 1 1 d D . .
P2 P -0.10360(10) 0.58462(7) 0.08815(7) 0.0218(3) Uani 1 1 d D . .
C2 C 0.0879(8) 0.5504(4) 0.2350(3) 0.0424(16) Uani 0.50 1 d PGDU A 1
C3 C 0.0522(7) 0.4949(4) 0.2640(4) 0.0471(16) Uani 0.50 1 d PGDU A 1
H3A H 0.0373 0.4538 0.2391 0.057 Uiso 0.50 1 calc PR A 1
C4 C 0.0383(8) 0.4996(4) 0.3293(4) 0.0526(17) Uani 0.50 1 d PGDU A 1
H4A H 0.0139 0.4617 0.3492 0.063 Uiso 0.50 1 calc PR A 1
C5 C 0.0601(8) 0.5598(5) 0.3657(2) 0.0528(18) Uani 0.50 1 d PGDU A 1
H5A H 0.0506 0.5630 0.4104 0.063 Uiso 0.50 1 calc PR A 1
C6 C 0.0958(7) 0.6152(4) 0.3367(3) 0.0537(17) Uani 0.50 1 d PGDU A 1
H6A H 0.1107 0.6563 0.3616 0.064 Uiso 0.50 1 calc PR A 1
C7 C 0.1097(7) 0.6105(4) 0.2713(3) 0.0514(18) Uani 0.50 1 d PGDU A 1
H7A H 0.1341 0.6484 0.2515 0.062 Uiso 0.50 1 calc PR A 1
C2A C 0.0778(6) 0.5330(4) 0.2340(2) 0.0393(16) Uani 0.50 1 d PGDU A 2
C3A C -0.0124(6) 0.5024(4) 0.2421(3) 0.0373(16) Uani 0.50 1 d PGDU A 2
H3AA H -0.0587 0.4796 0.2046 0.045 Uiso 0.50 1 calc PR A 2
C4A C -0.0348(6) 0.5052(4) 0.3051(3) 0.0422(16) Uani 0.50 1 d PGDU A 2
H4AA H -0.0964 0.4843 0.3107 0.051 Uiso 0.50 1 calc PR A 2
C5A C 0.0330(7) 0.5387(5) 0.3601(2) 0.0491(17) Uani 0.50 1 d PGDU A 2
H5AA H 0.0177 0.5406 0.4031 0.059 Uiso 0.50 1 calc PR A 2
C6A C 0.1232(6) 0.5693(4) 0.3519(3) 0.0474(17) Uani 0.50 1 d PGDU A 2
H6AA H 0.1696 0.5921 0.3895 0.057 Uiso 0.50 1 calc PR A 2
C7A C 0.1456(5) 0.5664(4) 0.2889(3) 0.0428(16) Uani 0.50 1 d PGDU A 2
H7AA H 0.2072 0.5874 0.2833 0.051 Uiso 0.50 1 calc PR A 2
C8 C 0.2170(4) 0.5819(3) 0.1478(3) 0.0401(13) Uani 0.70 1 d PGDU A 1
C9 C 0.2290(4) 0.6471(3) 0.1739(3) 0.0462(14) Uani 0.70 1 d PGDU A 1
H9A H 0.1787 0.6653 0.1944 0.055 Uiso 0.70 1 calc PR A 1
C10 C 0.3146(4) 0.6858(2) 0.1698(3) 0.0526(15) Uani 0.70 1 d PGDU A 1
H10A H 0.3228 0.7304 0.1876 0.063 Uiso 0.70 1 calc PR A 1
C11 C 0.3882(4) 0.6591(3) 0.1397(3) 0.0511(15) Uani 0.70 1 d PGDU A 1
H11A H 0.4467 0.6856 0.1369 0.061 Uiso 0.70 1 calc PR A 1
C12 C 0.3763(4) 0.5939(3) 0.1136(3) 0.0455(14) Uani 0.70 1 d PGDU A 1
H12A H 0.4266 0.5757 0.0930 0.055 Uiso 0.70 1 calc PR A 1
C13 C 0.2907(4) 0.5553(2) 0.1177(3) 0.0415(14) Uani 0.70 1 d PGDU A 1
H13A H 0.2825 0.5107 0.0999 0.050 Uiso 0.70 1 calc PR A 1
C8A C 0.2232(8) 0.5774(6) 0.1453(5) 0.0432(15) Uani 0.30 1 d PGDU A 2
C9A C 0.2719(8) 0.6219(6) 0.1973(6) 0.0477(16) Uani 0.30 1 d PGDU A 2
H9AA H 0.2420 0.6304 0.2340 0.057 Uiso 0.30 1 calc PR A 2
C10A C 0.3645(8) 0.6539(6) 0.1956(7) 0.0512(18) Uani 0.30 1 d PGDU A 2
H10B H 0.3978 0.6843 0.2312 0.061 Uiso 0.30 1 calc PR A 2
C11A C 0.4083(7) 0.6414(7) 0.1419(8) 0.0483(18) Uani 0.30 1 d PGDU A 2
H11B H 0.4716 0.6633 0.1408 0.058 Uiso 0.30 1 calc PR A 2
C12A C 0.3596(8) 0.5969(7) 0.0899(6) 0.0447(16) Uani 0.30 1 d PGDU A 2
H12B H 0.3895 0.5883 0.0532 0.054 Uiso 0.30 1 calc PR A 2
C13A C 0.2670(8) 0.5649(7) 0.0915(5) 0.0425(16) Uani 0.30 1 d PGDU A 2
H13B H 0.2337 0.5344 0.0560 0.051 Uiso 0.30 1 calc PR A 2
C14 C -0.0631(5) 0.6578(2) 0.1446(3) 0.0345(13) Uani 0.70 1 d PGDU A 1
C15 C -0.0696(5) 0.6610(2) 0.2118(3) 0.0404(13) Uani 0.70 1 d PGDU A 1
H15A H -0.0938 0.6231 0.2317 0.048 Uiso 0.70 1 calc PR A 1
C16 C -0.0405(5) 0.7196(3) 0.2499(2) 0.0461(14) Uani 0.70 1 d PGDU A 1
H16A H -0.0449 0.7218 0.2959 0.055 Uiso 0.70 1 calc PR A 1
C17 C -0.0049(5) 0.7750(2) 0.2208(3) 0.0482(14) Uani 0.70 1 d PGDU A 1
H17A H 0.0149 0.8151 0.2468 0.058 Uiso 0.70 1 calc PR A 1
C18 C 0.0015(5) 0.7718(2) 0.1536(3) 0.0446(14) Uani 0.70 1 d PGDU A 1
H18A H 0.0258 0.8097 0.1336 0.053 Uiso 0.70 1 calc PR A 1
C19 C -0.0275(5) 0.7132(3) 0.1154(2) 0.0390(14) Uani 0.70 1 d PGDU A 1
H19A H -0.0231 0.7110 0.0695 0.047 Uiso 0.70 1 calc PR A 1
C14A C -0.0748(11) 0.6596(5) 0.1435(7) 0.0365(15) Uani 0.30 1 d PGDU A 2
C15A C -0.1292(10) 0.6804(5) 0.1896(7) 0.0385(15) Uani 0.30 1 d PGDU A 2
H15B H -0.1834 0.6529 0.1975 0.046 Uiso 0.30 1 calc PR A 2
C16A C -0.1044(11) 0.7415(6) 0.2239(6) 0.0425(16) Uani 0.30 1 d PGDU A 2
H16B H -0.1416 0.7557 0.2554 0.051 Uiso 0.30 1 calc PR A 2
C17A C -0.0251(12) 0.7817(4) 0.2123(7) 0.0446(15) Uani 0.30 1 d PGDU A 2
H17B H -0.0081 0.8234 0.2357 0.054 Uiso 0.30 1 calc PR A 2
C18A C 0.0293(10) 0.7608(6) 0.1662(8) 0.0422(16) Uani 0.30 1 d PGDU A 2
H18B H 0.0835 0.7883 0.1583 0.051 Uiso 0.30 1 calc PR A 2
C19A C 0.0045(11) 0.6998(7) 0.1319(7) 0.0382(15) Uani 0.30 1 d PGDU A 2
H19B H 0.0417 0.6855 0.1004 0.046 Uiso 0.30 1 calc PR A 2
C20 C -0.2079(4) 0.5392(3) 0.1138(4) 0.0422(14) Uani 0.70 1 d PGDU A 1
C21 C -0.2606(5) 0.5650(3) 0.1589(3) 0.0507(14) Uani 0.70 1 d PGDU A 1
H21A H -0.2394 0.6067 0.1814 0.061 Uiso 0.70 1 calc PR A 1
C22 C -0.3443(4) 0.5296(3) 0.1709(3) 0.0561(15) Uani 0.70 1 d PGDU A 1
H22A H -0.3803 0.5471 0.2017 0.067 Uiso 0.70 1 calc PR A 1
C23 C -0.3754(4) 0.4685(3) 0.1379(4) 0.0555(15) Uani 0.70 1 d PGDU A 1
H23A H -0.4326 0.4443 0.1461 0.067 Uiso 0.70 1 calc PR A 1
C24 C -0.3227(5) 0.4428(3) 0.0929(4) 0.0524(15) Uani 0.70 1 d PGDU A 1
H24A H -0.3439 0.4010 0.0703 0.063 Uiso 0.70 1 calc PR A 1
C25 C -0.2390(5) 0.4782(3) 0.0808(3) 0.0472(14) Uani 0.70 1 d PGDU A 1
H25A H -0.2029 0.4606 0.0500 0.057 Uiso 0.70 1 calc PR A 1
C20A C -0.1892(10) 0.5325(7) 0.1245(7) 0.0425(16) Uani 0.30 1 d PGDU A 2
C21A C -0.1870(9) 0.5327(6) 0.1935(7) 0.0440(17) Uani 0.30 1 d PGDU A 2
H21B H -0.1369 0.5596 0.2252 0.053 Uiso 0.30 1 calc PR A 2
C22A C -0.2582(10) 0.4938(7) 0.2160(6) 0.0485(19) Uani 0.30 1 d PGDU A 2
H22B H -0.2567 0.4940 0.2631 0.058 Uiso 0.30 1 calc PR A 2
C23A C -0.3316(10) 0.4546(7) 0.1695(7) 0.0517(17) Uani 0.30 1 d PGDU A 2
H23B H -0.3803 0.4279 0.1849 0.062 Uiso 0.30 1 calc PR A 2
C24A C -0.3338(10) 0.4543(7) 0.1005(7) 0.0488(17) Uani 0.30 1 d PGDU A 2
H24B H -0.3840 0.4275 0.0687 0.059 Uiso 0.30 1 calc PR A 2
C25A C -0.2626(12) 0.4932(8) 0.0780(6) 0.0444(16) Uani 0.30 1 d PGDU A 2
H25B H -0.2641 0.4930 0.0309 0.053 Uiso 0.30 1 calc PR A 2
N1 N 0.1482(4) 0.4503(3) 0.1507(2) 0.0401(13) Uani 1 1 d . A .
Si1 Si 0.2238(3) 0.40075(18) 0.21706(16) 0.0407(8) Uani 0.70 1 d PD A 1
C26 C 0.1721(8) 0.3881(6) 0.2928(4) 0.064(3) Uani 0.70 1 d PDU A 1
H26A H 0.1624 0.4320 0.3125 0.096 Uiso 0.70 1 calc PR A 1
H26B H 0.2221 0.3611 0.3275 0.096 Uiso 0.70 1 calc PR A 1
H26C H 0.1045 0.3645 0.2785 0.096 Uiso 0.70 1 calc PR A 1
C27 C 0.2383(8) 0.3133(3) 0.1874(5) 0.054(2) Uani 0.70 1 d PDU A 1
H27A H 0.1687 0.2930 0.1693 0.081 Uiso 0.70 1 calc PR A 1
H27B H 0.2795 0.2864 0.2261 0.081 Uiso 0.70 1 calc PR A 1
H27C H 0.2744 0.3146 0.1512 0.081 Uiso 0.70 1 calc PR A 1
C28 C 0.3537(5) 0.4422(5) 0.2517(5) 0.047(2) Uani 0.70 1 d PDU A 1
H28A H 0.3434 0.4881 0.2665 0.071 Uiso 0.70 1 calc PR A 1
H28B H 0.3903 0.4441 0.2158 0.071 Uiso 0.70 1 calc PR A 1
H28C H 0.3957 0.4164 0.2909 0.071 Uiso 0.70 1 calc PR A 1
Si1A Si 0.2670(5) 0.4292(3) 0.2206(3) 0.0189(14) Uani 0.30 1 d PD A 2
C26A C 0.3874(10) 0.4289(11) 0.1906(10) 0.042(3) Uani 0.30 1 d PDU A 2
H26D H 0.4028 0.4750 0.1787 0.062 Uiso 0.30 1 calc PR A 2
H26E H 0.3764 0.3999 0.1501 0.062 Uiso 0.30 1 calc PR A 2
H26F H 0.4466 0.4118 0.2272 0.062 Uiso 0.30 1 calc PR A 2
C27A C 0.3115(16) 0.4778(10) 0.3021(7) 0.045(3) Uani 0.30 1 d PDU A 2
H27D H 0.3346 0.5228 0.2924 0.067 Uiso 0.30 1 calc PR A 2
H27E H 0.3700 0.4541 0.3339 0.067 Uiso 0.30 1 calc PR A 2
H27F H 0.2533 0.4821 0.3229 0.067 Uiso 0.30 1 calc PR A 2
C28A C 0.2244(17) 0.3455(7) 0.2449(13) 0.055(3) Uani 0.30 1 d PDU A 2
H28D H 0.1996 0.3175 0.2037 0.082 Uiso 0.30 1 calc PR A 2
H28E H 0.1673 0.3517 0.2665 0.082 Uiso 0.30 1 calc PR A 2
H28F H 0.2838 0.3232 0.2773 0.082 Uiso 0.30 1 calc PR A 2
N2 N -0.1629(3) 0.6120(2) 0.0124(2) 0.0235(10) Uani 1 1 d . . .
Si2 Si -0.27509(12) 0.66276(8) -0.00540(8) 0.0337(4) Uani 1 1 d D . .
C29 C -0.2439(8) 0.7501(3) -0.0251(7) 0.074(3) Uani 0.70 1 d PDU A 1
H29A H -0.2100 0.7496 -0.0624 0.111 Uiso 0.70 1 calc PR A 1
H29B H -0.1963 0.7705 0.0159 0.111 Uiso 0.70 1 calc PR A 1
H29C H -0.3088 0.7766 -0.0391 0.111 Uiso 0.70 1 calc PR A 1
C30 C -0.3399(10) 0.6707(9) 0.0654(5) 0.111(6) Uani 0.70 1 d PDU A 1
H30A H -0.3201 0.6322 0.0967 0.166 Uiso 0.70 1 calc PR A 1
H30B H -0.4163 0.6713 0.0459 0.166 Uiso 0.70 1 calc PR A 1
H30C H -0.3172 0.7126 0.0908 0.166 Uiso 0.70 1 calc PR A 1
C31 C -0.3799(5) 0.6235(4) -0.0751(4) 0.041(2) Uani 0.70 1 d PDU A 1
H31A H -0.3537 0.6159 -0.1152 0.062 Uiso 0.70 1 calc PR A 1
H31B H -0.4409 0.6535 -0.0877 0.062 Uiso 0.70 1 calc PR A 1
H31C H -0.4004 0.5803 -0.0591 0.062 Uiso 0.70 1 calc PR A 1
C29A C -0.2728(17) 0.7109(10) -0.0840(7) 0.064(4) Uani 0.30 1 d PDU A 2
H29D H -0.2289 0.6871 -0.1083 0.096 Uiso 0.30 1 calc PR A 2
H29E H -0.2438 0.7560 -0.0709 0.096 Uiso 0.30 1 calc PR A 2
H29F H -0.3444 0.7150 -0.1142 0.096 Uiso 0.30 1 calc PR A 2
C30A C -0.270(2) 0.7327(12) 0.0566(12) 0.106(7) Uani 0.30 1 d PDU A 2
H30D H -0.2232 0.7683 0.0487 0.159 Uiso 0.30 1 calc PR A 2
H30E H -0.2431 0.7156 0.1036 0.159 Uiso 0.30 1 calc PR A 2
H30F H -0.3406 0.7512 0.0503 0.159 Uiso 0.30 1 calc PR A 2
C31A C -0.3989(9) 0.6139(9) -0.0198(11) 0.039(3) Uani 0.30 1 d PDU A 2
H31D H -0.4124 0.5895 -0.0634 0.058 Uiso 0.30 1 calc PR A 2
H31E H -0.4572 0.6448 -0.0214 0.058 Uiso 0.30 1 calc PR A 2
H31F H -0.3923 0.5816 0.0178 0.058 Uiso 0.30 1 calc PR A 2
O1 O -0.0374(3) 0.3332(2) 0.0620(2) 0.0425(11) Uani 1 1 d . . .
C32 C -0.1008(5) 0.2777(4) 0.0698(4) 0.0502(12) Uani 1 1 d U . .
C33 C -0.0485(5) 0.2135(4) 0.0571(4) 0.0601(13) Uani 1 1 d U . .
C34 C 0.0362(6) 0.1874(5) 0.1063(5) 0.0865(19) Uani 1 1 d U . .
H34A H 0.0588 0.2087 0.1499 0.104 Uiso 1 1 calc R . .
C35 C 0.0896(7) 0.1302(5) 0.0932(6) 0.101(2) Uani 1 1 d U . .
H35A H 0.1494 0.1141 0.1272 0.121 Uiso 1 1 calc R . .
C36 C 0.0569(7) 0.0983(5) 0.0331(6) 0.094(2) Uani 1 1 d U . .
H36A H 0.0925 0.0589 0.0251 0.113 Uiso 1 1 calc R . .
C37 C -0.0227(7) 0.1204(5) -0.0142(5) 0.0794(17) Uani 1 1 d U . .
H37A H -0.0464 0.0965 -0.0563 0.095 Uiso 1 1 calc R . .
C38 C -0.0742(6) 0.1794(4) -0.0038(5) 0.0673(15) Uani 1 1 d U . .
H38A H -0.1293 0.1964 -0.0406 0.081 Uiso 1 1 calc R . .
C39 C -0.1152(5) 0.2771(4) 0.1427(4) 0.0579(13) Uani 1 1 d U . .
C40 C -0.1431(6) 0.2181(5) 0.1702(4) 0.0732(16) Uani 1 1 d U . .
H40A H -0.1503 0.1771 0.1451 0.088 Uiso 1 1 calc R . .
C41 C -0.1608(7) 0.2198(5) 0.2362(4) 0.0852(18) Uani 1 1 d U . .
H41A H -0.1833 0.1801 0.2542 0.102 Uiso 1 1 calc R . .
C42 C -0.1460(8) 0.2771(5) 0.2735(5) 0.0880(18) Uani 1 1 d U . .
H42A H -0.1538 0.2767 0.3187 0.106 Uiso 1 1 calc R . .
C43 C -0.1201(7) 0.3350(5) 0.2468(4) 0.0788(17) Uani 1 1 d U . .
H43A H -0.1127 0.3757 0.2725 0.095 Uiso 1 1 calc R . .
C44 C -0.1041(6) 0.3351(5) 0.1815(4) 0.0670(15) Uani 1 1 d U . .
H44A H -0.0853 0.3759 0.1635 0.080 Uiso 1 1 calc R . .
C45 C -0.2109(5) 0.2907(4) 0.0173(3) 0.0508(13) Uani 1 1 d U . .
H45A H -0.2323 0.3370 0.0257 0.061 Uiso 1 1 calc R . .
H45B H -0.2002 0.2905 -0.0291 0.061 Uiso 1 1 calc R . .
C46 C -0.3025(5) 0.2456(4) 0.0147(4) 0.0565(13) Uani 1 1 d U . .
C47 C -0.3582(5) 0.2504(4) 0.0626(4) 0.0653(15) Uani 1 1 d U . .
H47A H -0.3365 0.2816 0.0993 0.078 Uiso 1 1 calc R . .
C48 C -0.4462(6) 0.2099(5) 0.0580(5) 0.0724(16) Uani 1 1 d U . .
H48A H -0.4830 0.2135 0.0920 0.087 Uiso 1 1 calc R . .
C49 C -0.4796(6) 0.1658(5) 0.0058(5) 0.0801(17) Uani 1 1 d U . .
H49A H -0.5373 0.1368 0.0043 0.096 Uiso 1 1 calc R . .
C50 C -0.4297(6) 0.1633(5) -0.0444(5) 0.0838(17) Uani 1 1 d U . .
H50A H -0.4553 0.1345 -0.0829 0.101 Uiso 1 1 calc R . .
C51 C -0.3415(6) 0.2029(5) -0.0396(5) 0.0738(16) Uani 1 1 d U . .
H51A H -0.3072 0.2003 -0.0750 0.089 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 N2 109.96(16) . 3_565 ?
O1 Y1 N1 106.41(18) . . ?
N2 Y1 N1 100.99(15) 3_565 . ?
O1 Y1 C1 124.10(17) . . ?
N2 Y1 C1 125.94(17) 3_565 . ?
N1 Y1 C1 66.23(17) . . ?
O1 Y1 C1 118.11(19) . 3_565 ?
N2 Y1 C1 65.75(16) 3_565 3_565 ?
N1 Y1 C1 135.5(2) . 3_565 ?
C1 Y1 C1 87.03(19) . 3_565 ?
P2 C1 P1 119.1(3) . . ?
P2 C1 Y1 138.6(3) . . ?
P1 C1 Y1 86.9(2) . . ?
P2 C1 Y1 86.8(2) . 3_565 ?
P1 C1 Y1 139.1(3) . 3_565 ?
Y1 C1 Y1 92.97(19) . 3_565 ?
N1 P1 C1 107.0(3) . . ?
N1 P1 C8 107.7(3) . . ?
C1 P1 C8 111.6(3) . . ?
N1 P1 C2A 102.9(3) . . ?
C1 P1 C2A 114.3(3) . . ?
C8 P1 C2A 112.6(3) . . ?
N1 P1 C8A 103.7(5) . . ?
C1 P1 C8A 112.1(5) . . ?
C2A P1 C8A 115.4(3) . . ?
N1 P1 C2 112.1(3) . . ?
C1 P1 C2 115.8(4) . . ?
C8 P1 C2 102.4(4) . . ?
C8A P1 C2 105.5(4) . . ?
N2 P2 C1 106.8(2) . . ?
N2 P2 C14 108.0(3) . . ?
C1 P2 C14 112.3(3) . . ?
N2 P2 C20A 112.3(5) . . ?
C1 P2 C20A 109.9(5) . . ?
C14 P2 C20A 107.6(5) . . ?
N2 P2 C14A 105.8(5) . . ?
C1 P2 C14A 117.1(5) . . ?
C20A P2 C14A 105.0(7) . . ?
N2 P2 C20 103.1(3) . . ?
C1 P2 C20 117.0(3) . . ?
C14 P2 C20 108.9(3) . . ?
C14A P2 C20 105.6(5) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 P1 110.3(5) . . ?
C7 C2 P1 129.5(5) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A P1 120.0(4) . . ?
C7A C2A P1 120.0(4) . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 P1 123.2(3) . . ?
C13 C8 P1 116.8(3) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C8 120.0 . . ?
C9A C8A C13A 120.0 . . ?
C9A C8A P1 120.4(2) . . ?
C13A C8A P1 119.2(2) . . ?
C10A C9A C8A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 P2 124.1(4) . . ?
C19 C14 P2 115.9(4) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C14 120.0 . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A P2 126.2(8) . . ?
C19A C14A P2 113.5(8) . . ?
C16A C15A C14A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 P2 124.0(3) . . ?
C25 C20 P2 115.8(3) . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C20 120.0 . . ?
C21A C20A C25A 120.0 . . ?
C21A C20A P2 123.9(8) . . ?
C25A C20A P2 116.0(8) . . ?
C20A C21A C22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
P1 N1 Si1 130.0(3) . . ?
P1 N1 Si1A 114.3(4) . . ?
P1 N1 Y1 99.3(2) . . ?
Si1 N1 Y1 129.0(3) . . ?
Si1A N1 Y1 145.1(3) . . ?
N1 Si1 C28 108.4(4) . . ?
N1 Si1 C27 111.4(4) . . ?
C28 Si1 C27 111.5(5) . . ?
N1 Si1 C26 116.6(4) . . ?
C28 Si1 C26 105.2(5) . . ?
C27 Si1 C26 103.6(5) . . ?
N1 Si1A C26A 112.1(7) . . ?
N1 Si1A C27A 123.8(7) . . ?
C26A Si1A C27A 101.6(10) . . ?
N1 Si1A C28A 98.5(8) . . ?
C26A Si1A C28A 115.7(10) . . ?
C27A Si1A C28A 105.8(11) . . ?
P2 N2 Si2 123.6(3) . . ?
P2 N2 Y1 99.51(19) . 3_565 ?
Si2 N2 Y1 135.7(2) . 3_565 ?
N2 Si2 C29 110.8(4) . . ?
N2 Si2 C31 109.3(3) . . ?
C29 Si2 C31 113.2(5) . . ?
N2 Si2 C31A 113.3(7) . . ?
N2 Si2 C30A 114.8(8) . . ?
C31A Si2 C30A 111.2(13) . . ?
N2 Si2 C29A 104.9(7) . . ?
C31A Si2 C29A 110.8(9) . . ?
C30A Si2 C29A 100.9(13) . . ?
N2 Si2 C30 115.7(4) . . ?
C29 Si2 C30 105.3(7) . . ?
C31 Si2 C30 102.3(6) . . ?
C32 O1 Y1 174.1(4) . . ?
O1 C32 C33 108.7(5) . . ?
O1 C32 C39 110.3(6) . . ?
C33 C32 C39 110.0(6) . . ?
O1 C32 C45 105.4(5) . . ?
C33 C32 C45 114.1(6) . . ?
C39 C32 C45 108.2(5) . . ?
C38 C33 C34 114.6(8) . . ?
C38 C33 C32 124.2(7) . . ?
C34 C33 C32 121.0(8) . . ?
C33 C34 C35 121.4(10) . . ?
C36 C35 C34 120.2(9) . . ?
C37 C36 C35 120.7(10) . . ?
C36 C37 C38 120.3(10) . . ?
C33 C38 C37 122.7(8) . . ?
C44 C39 C40 118.2(7) . . ?
C44 C39 C32 121.3(6) . . ?
C40 C39 C32 120.5(8) . . ?
C39 C40 C41 119.2(9) . . ?
C42 C41 C40 120.8(8) . . ?
C41 C42 C43 120.3(8) . . ?
C42 C43 C44 120.0(10) . . ?
C39 C44 C43 121.4(8) . . ?
C46 C45 C32 121.2(5) . . ?
C51 C46 C47 116.8(7) . . ?
C51 C46 C45 121.3(6) . . ?
C47 C46 C45 121.5(8) . . ?
C46 C47 C48 121.0(9) . . ?
C49 C48 C47 120.8(8) . . ?
C48 C49 C50 119.3(9) . . ?
C49 C50 C51 120.0(10) . . ?
C46 C51 C50 121.9(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.034(4) . ?
Y1 N2 2.316(4) 3_565 ?
Y1 N1 2.329(5) . ?
Y1 C1 2.592(6) . ?
Y1 C1 2.595(5) 3_565 ?
C1 P2 1.721(5) . ?
C1 P1 1.738(6) . ?
P1 N1 1.616(6) . ?
P1 C8 1.811(3) . ?
P1 C2A 1.829(3) . ?
P1 C8A 1.842(3) . ?
P1 C2 1.842(3) . ?
P2 N2 1.612(4) . ?
P2 C14 1.833(3) . ?
P2 C20A 1.833(3) . ?
P2 C14A 1.838(3) . ?
P2 C20 1.841(3) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
N1 Si1 1.742(6) . ?
N1 Si1A 1.851(7) . ?
Si1 C28 1.861(5) . ?
Si1 C27 1.862(5) . ?
Si1 C26 1.863(5) . ?
Si1A C26A 1.858(5) . ?
Si1A C27A 1.861(5) . ?
Si1A C28A 1.864(5) . ?
N2 Si2 1.749(4) . ?
Si2 C29 1.850(5) . ?
Si2 C31 1.856(5) . ?
Si2 C31A 1.858(5) . ?
Si2 C30A 1.861(5) . ?
Si2 C29A 1.864(5) . ?
Si2 C30 1.871(5) . ?
O1 C32 1.419(8) . ?
C32 C33 1.506(10) . ?
C32 C39 1.540(9) . ?
C32 C45 1.571(9) . ?
C33 C38 1.366(11) . ?
C33 C34 1.379(11) . ?
C34 C35 1.402(13) . ?
C35 C36 1.333(14) . ?
C36 C37 1.290(12) . ?
C37 C38 1.399(11) . ?
C39 C44 1.377(11) . ?
C39 C40 1.390(10) . ?
C40 C41 1.420(11) . ?
C41 C42 1.349(13) . ?
C42 C43 1.355(12) . ?
C43 C44 1.396(10) . ?
C45 C46 1.496(10) . ?
C46 C51 1.372(11) . ?
C46 C47 1.374(10) . ?
C47 C48 1.398(11) . ?
C48 C49 1.349(13) . ?
C49 C50 1.359(12) . ?
C50 C51 1.389(11) . ?
