#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100882.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_1100882
loop_
_publ_author_name
'Roesky, Peter W.'
'Panda, Tarun K.; Zulys, A.; Gamer, Michael T. '
_journal_paper_doi               10.1021/om0491138
_chemical_formula_sum            'C41.5 H52 N2 P2 Si2 Y'
_chemical_formula_weight         785.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                93.146(4)
_cell_angle_beta                 92.938(4)
_cell_angle_gamma                98.530(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4016(17)
_cell_length_b                   9.5304(16)
_cell_length_c                   22.771(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2011.1(6)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'area detector'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25111
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.795879
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             824
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         12116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.4061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                10132
_reflns_number_total             12116
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P-1
_[local]_cod_chemical_formula_sum_orig 'C41.50 H52 N2 P2 Si2 Y'
_cod_database_code               1100882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.536698(16) 0.781580(17) 0.743874(7) 0.02018(5) Uani 1 1 d . . .
P1 P 0.77196(4) 0.88677(4) 0.659539(18) 0.01845(8) Uani 1 1 d . . .
P2 P 0.83060(4) 0.95561(4) 0.794163(18) 0.01820(8) Uani 1 1 d . . .
Si1 Si 0.51121(6) 1.04750(6) 0.63883(2) 0.02661(11) Uani 1 1 d . . .
Si2 Si 0.61705(5) 1.03727(6) 0.87687(2) 0.02512(10) Uani 1 1 d . . .
N1 N 0.61263(15) 0.92362(15) 0.66319(6) 0.0218(3) Uani 1 1 d . . .
N2 N 0.66760(14) 0.96187(15) 0.81126(6) 0.0191(3) Uani 1 1 d . . .
C1 C 0.5242(2) 0.5109(2) 0.72394(12) 0.0438(6) Uani 1 1 d . . .
H1 H 0.5931 0.4543 0.7110 0.053 Uiso 1 1 calc R . .
C2 C 0.4397(3) 0.5511(2) 0.67709(10) 0.0428(5) Uani 1 1 d . . .
H2 H 0.4598 0.5093 0.6402 0.051 Uiso 1 1 calc R . .
C3 C 0.3327(3) 0.6380(2) 0.67174(11) 0.0456(6) Uani 1 1 d . . .
H3 H 0.2959 0.6397 0.6322 0.055 Uiso 1 1 calc R . .
C4 C 0.2672(2) 0.7230(2) 0.71083(13) 0.0481(6) Uani 1 1 d . . .
H4 H 0.2038 0.7767 0.6913 0.058 Uiso 1 1 calc R . .
C5 C 0.2739(2) 0.7474(2) 0.77314(14) 0.0501(7) Uani 1 1 d . . .
H5 H 0.2129 0.8127 0.7859 0.060 Uiso 1 1 calc R . .
C6 C 0.3500(3) 0.6971(3) 0.81973(11) 0.0489(6) Uani 1 1 d . . .
H6 H 0.3232 0.7307 0.8570 0.059 Uiso 1 1 calc R . .
C7 C 0.4560(3) 0.6091(3) 0.82492(11) 0.0500(6) Uani 1 1 d . . .
H7 H 0.4838 0.5971 0.8648 0.060 Uiso 1 1 calc R . .
C8 C 0.5311(3) 0.5344(2) 0.78514(12) 0.0459(6) Uani 1 1 d . . .
H8 H 0.6029 0.4897 0.8042 0.055 Uiso 1 1 calc R . .
C9 C 0.82895(17) 0.84649(17) 0.72960(7) 0.0188(3) Uani 1 1 d . . .
H9 H 0.8859 0.7660 0.7317 0.023 Uiso 1 1 calc R . .
C10 C 0.78065(18) 0.72718(18) 0.61287(8) 0.0231(3) Uani 1 1 d . . .
C11 C 0.8976(2) 0.6535(2) 0.61861(9) 0.0351(4) Uani 1 1 d . . .
H11 H 0.9712 0.6841 0.6487 0.042 Uiso 1 1 calc R . .
C12 C 0.9083(3) 0.5364(2) 0.58113(11) 0.0480(6) Uani 1 1 d . . .
H12 H 0.9877 0.4861 0.5860 0.058 Uiso 1 1 calc R . .
C13 C 0.8035(3) 0.4932(2) 0.53680(11) 0.0472(6) Uani 1 1 d . . .
H13 H 0.8108 0.4132 0.5110 0.057 Uiso 1 1 calc R . .
C14 C 0.6884(3) 0.5653(3) 0.52967(10) 0.0467(6) Uani 1 1 d . . .
H14 H 0.6173 0.5359 0.4985 0.056 Uiso 1 1 calc R . .
C15 C 0.6753(2) 0.6815(2) 0.56798(9) 0.0352(4) Uani 1 1 d . . .
H15 H 0.5942 0.7295 0.5634 0.042 Uiso 1 1 calc R . .
C16 C 0.88893(18) 1.01652(18) 0.62080(8) 0.0223(3) Uani 1 1 d . . .
C17 C 0.8511(2) 1.0343(2) 0.56191(8) 0.0316(4) Uani 1 1 d . . .
H17 H 0.7671 0.9788 0.5432 0.038 Uiso 1 1 calc R . .
C18 C 0.9352(2) 1.1326(2) 0.53048(9) 0.0372(5) Uani 1 1 d . . .
H18 H 0.9089 1.1438 0.4904 0.045 Uiso 1 1 calc R . .
C19 C 1.0566(2) 1.2136(2) 0.55738(10) 0.0368(5) Uani 1 1 d . . .
H19 H 1.1132 1.2817 0.5359 0.044 Uiso 1 1 calc R . .
C20 C 1.0963(2) 1.1966(2) 0.61517(11) 0.0393(5) Uani 1 1 d . . .
H20 H 1.1802 1.2529 0.6336 0.047 Uiso 1 1 calc R . .
C21 C 1.01322(19) 1.0962(2) 0.64683(9) 0.0308(4) Uani 1 1 d . . .
H21 H 1.0424 1.0828 0.6864 0.037 Uiso 1 1 calc R . .
C22 C 0.93096(18) 0.87253(19) 0.84966(8) 0.0236(3) Uani 1 1 d . . .
C23 C 0.9143(2) 0.7245(2) 0.84842(9) 0.0313(4) Uani 1 1 d . . .
H23 H 0.8600 0.6697 0.8165 0.038 Uiso 1 1 calc R . .
C24 C 0.9760(3) 0.6566(3) 0.89315(10) 0.0432(5) Uani 1 1 d . . .
H24 H 0.9652 0.5557 0.8915 0.052 Uiso 1 1 calc R . .
C25 C 1.0536(3) 0.7353(3) 0.94027(10) 0.0464(6) Uani 1 1 d . . .
H25 H 1.0949 0.6886 0.9712 0.056 Uiso 1 1 calc R . .
C26 C 1.0707(2) 0.8824(3) 0.94233(10) 0.0443(6) Uani 1 1 d . . .
H26 H 1.1244 0.9365 0.9746 0.053 Uiso 1 1 calc R . .
C27 C 1.0097(2) 0.9510(2) 0.89750(9) 0.0337(4) Uani 1 1 d . . .
H27 H 1.0214 1.0519 0.8993 0.040 Uiso 1 1 calc R . .
C28 C 0.92503(18) 1.13421(18) 0.78744(8) 0.0241(3) Uani 1 1 d . . .
C29 C 1.0753(2) 1.1695(2) 0.79577(9) 0.0322(4) Uani 1 1 d . . .
H29 H 1.1313 1.1016 0.8096 0.039 Uiso 1 1 calc R . .
C30 C 1.1423(2) 1.3049(2) 0.78361(11) 0.0430(5) Uani 1 1 d . . .
H30 H 1.2438 1.3293 0.7900 0.052 Uiso 1 1 calc R . .
C31 C 1.0625(3) 1.4030(2) 0.76241(12) 0.0482(6) Uani 1 1 d . . .
H31 H 1.1088 1.4945 0.7539 0.058 Uiso 1 1 calc R . .
C32 C 0.9139(3) 1.3679(2) 0.75346(12) 0.0424(5) Uani 1 1 d . . .
H32 H 0.8588 1.4354 0.7385 0.051 Uiso 1 1 calc R . .
C33 C 0.8453(2) 1.2341(2) 0.76626(9) 0.0314(4) Uani 1 1 d . . .
H33 H 0.7435 1.2112 0.7605 0.038 Uiso 1 1 calc R . .
C34 C 0.3794(3) 0.9672(3) 0.57754(10) 0.0485(6) Uani 1 1 d . . .
H34A H 0.4315 0.9330 0.5448 0.073 Uiso 1 1 calc R . .
H34B H 0.3229 1.0390 0.5641 0.073 Uiso 1 1 calc R . .
H34C H 0.3148 0.8874 0.5916 0.073 Uiso 1 1 calc R . .
C35 C 0.6127(3) 1.2138(2) 0.61272(11) 0.0463(6) Uani 1 1 d . . .
H35A H 0.6967 1.2471 0.6398 0.070 Uiso 1 1 calc R . .
H35B H 0.5499 1.2871 0.6114 0.070 Uiso 1 1 calc R . .
H35C H 0.6447 1.1944 0.5732 0.070 Uiso 1 1 calc R . .
C36 C 0.4122(2) 1.1035(2) 0.70309(9) 0.0320(4) Uani 1 1 d . . .
H36A H 0.3405 1.0239 0.7128 0.048 Uiso 1 1 calc R . .
H36B H 0.3637 1.1840 0.6931 0.048 Uiso 1 1 calc R . .
H36C H 0.4806 1.1320 0.7371 0.048 Uiso 1 1 calc R . .
C37 C 0.6200(3) 0.9108(3) 0.93664(9) 0.0410(5) Uani 1 1 d . . .
H37A H 0.5463 0.8275 0.9270 0.062 Uiso 1 1 calc R . .
H37B H 0.6001 0.9580 0.9740 0.062 Uiso 1 1 calc R . .
H37C H 0.7150 0.8805 0.9403 0.062 Uiso 1 1 calc R . .
C38 C 0.4320(2) 1.0826(2) 0.86641(9) 0.0365(5) Uani 1 1 d . . .
H38A H 0.4334 1.1617 0.8406 0.055 Uiso 1 1 calc R . .
H38B H 0.3980 1.1102 0.9047 0.055 Uiso 1 1 calc R . .
H38C H 0.3672 0.9996 0.8484 0.055 Uiso 1 1 calc R . .
C39 C 0.7355(2) 1.2066(2) 0.90452(10) 0.0393(5) Uani 1 1 d . . .
H39A H 0.8356 1.1897 0.9090 0.059 Uiso 1 1 calc R . .
H39B H 0.7044 1.2391 0.9427 0.059 Uiso 1 1 calc R . .
H39C H 0.7281 1.2795 0.8763 0.059 Uiso 1 1 calc R . .
C100 C 0.2426(6) 0.3789(6) 0.9495(3) 0.0864(14) Uiso 0.75 1 d P . .
C101 C 0.3100(7) 0.4677(7) 0.9807(3) 0.0960(16) Uiso 0.75 1 d P . .
C102 C 0.4323(7) 0.4148(7) 0.9684(3) 0.0592(14) Uiso 0.50 1 d P . .
C103 C 0.5214(6) 0.5332(6) 1.0069(3) 0.0514(13) Uiso 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y1 0.01623(7) 0.01943(8) 0.02295(8) 0.00151(6) 0.00188(5) -0.00387(5)
P1 0.01750(18) 0.01855(19) 0.01920(19) 0.00177(15) 0.00337(14) 0.00137(14)
P2 0.01381(17) 0.01897(19) 0.02080(19) -0.00069(15) 0.00014(14) 0.00019(14)
Si1 0.0302(2) 0.0308(3) 0.0220(2) 0.00552(19) 0.00319(19) 0.0128(2)
Si2 0.0216(2) 0.0321(3) 0.0216(2) -0.00350(19) 0.00223(17) 0.00542(19)
N1 0.0190(6) 0.0241(7) 0.0232(7) 0.0051(5) 0.0032(5) 0.0045(5)
N2 0.0146(6) 0.0208(7) 0.0208(6) -0.0005(5) 0.0014(5) -0.0003(5)
C1 0.0350(11) 0.0222(10) 0.0725(17) -0.0023(10) 0.0105(11) -0.0022(8)
C2 0.0501(13) 0.0288(10) 0.0425(12) -0.0101(9) 0.0093(10) -0.0147(9)
C3 0.0451(13) 0.0383(12) 0.0437(12) 0.0037(10) -0.0162(10) -0.0196(10)
C4 0.0219(9) 0.0318(11) 0.0859(19) 0.0102(12) -0.0120(10) -0.0081(8)
C5 0.0227(9) 0.0291(11) 0.095(2) -0.0084(12) 0.0244(11) -0.0092(8)
C6 0.0487(13) 0.0419(13) 0.0494(13) -0.0060(11) 0.0275(11) -0.0198(11)
C7 0.0662(16) 0.0395(13) 0.0370(12) 0.0161(10) 0.0037(11) -0.0212(12)
C8 0.0431(12) 0.0261(10) 0.0656(16) 0.0155(10) -0.0095(11) -0.0049(9)
C9 0.0177(7) 0.0176(7) 0.0210(7) 0.0014(6) 0.0017(6) 0.0023(6)
C10 0.0242(8) 0.0210(8) 0.0234(8) -0.0001(6) 0.0075(6) -0.0008(6)
C11 0.0420(11) 0.0324(10) 0.0329(10) -0.0020(8) 0.0028(8) 0.0134(9)
C12 0.0733(17) 0.0336(12) 0.0432(13) 0.0015(10) 0.0162(12) 0.0242(11)
C13 0.0688(16) 0.0255(10) 0.0446(13) -0.0082(9) 0.0283(12) -0.0060(10)
C14 0.0423(12) 0.0513(14) 0.0374(11) -0.0176(10) 0.0128(9) -0.0195(10)
C15 0.0265(9) 0.0445(12) 0.0315(10) -0.0082(8) 0.0066(7) -0.0026(8)
C16 0.0227(8) 0.0209(8) 0.0245(8) 0.0040(6) 0.0081(6) 0.0040(6)
C17 0.0371(10) 0.0335(10) 0.0246(9) 0.0051(7) 0.0063(7) 0.0034(8)
C18 0.0463(12) 0.0390(11) 0.0310(10) 0.0137(8) 0.0151(9) 0.0130(9)
C19 0.0372(10) 0.0298(10) 0.0486(12) 0.0177(9) 0.0234(9) 0.0090(8)
C20 0.0269(9) 0.0374(11) 0.0527(13) 0.0122(10) 0.0107(9) -0.0040(8)
C21 0.0220(8) 0.0354(10) 0.0344(10) 0.0088(8) 0.0043(7) -0.0004(7)
C22 0.0170(7) 0.0302(9) 0.0235(8) -0.0001(7) -0.0004(6) 0.0045(6)
C23 0.0356(10) 0.0317(10) 0.0271(9) 0.0034(7) -0.0029(7) 0.0079(8)
C24 0.0548(14) 0.0420(12) 0.0361(11) 0.0082(9) -0.0051(10) 0.0183(11)
C25 0.0506(13) 0.0649(16) 0.0289(10) 0.0071(10) -0.0067(9) 0.0273(12)
C26 0.0388(11) 0.0652(16) 0.0288(10) -0.0067(10) -0.0128(9) 0.0166(11)
C27 0.0290(9) 0.0403(11) 0.0307(10) -0.0075(8) -0.0061(7) 0.0082(8)
C28 0.0194(7) 0.0197(8) 0.0307(9) -0.0038(7) 0.0030(6) -0.0036(6)
C29 0.0195(8) 0.0304(10) 0.0438(11) -0.0041(8) 0.0013(7) -0.0033(7)
C30 0.0242(9) 0.0364(11) 0.0624(15) -0.0084(10) 0.0071(9) -0.0126(8)
C31 0.0420(12) 0.0238(10) 0.0741(17) -0.0018(10) 0.0133(11) -0.0117(9)
C32 0.0405(11) 0.0209(9) 0.0659(15) 0.0049(9) 0.0093(11) 0.0015(8)
C33 0.0235(8) 0.0231(9) 0.0462(11) 0.0005(8) 0.0053(8) -0.0014(7)
C34 0.0542(14) 0.0636(16) 0.0312(11) -0.0010(10) -0.0125(10) 0.0270(12)
C35 0.0660(16) 0.0331(11) 0.0480(13) 0.0164(10) 0.0250(12) 0.0215(11)
C36 0.0292(9) 0.0385(11) 0.0315(9) 0.0038(8) 0.0058(7) 0.0134(8)
C37 0.0453(12) 0.0555(14) 0.0237(9) 0.0057(9) 0.0059(8) 0.0099(10)
C38 0.0268(9) 0.0473(12) 0.0366(11) -0.0065(9) 0.0034(8) 0.0121(8)
C39 0.0347(10) 0.0418(12) 0.0387(11) -0.0172(9) -0.0014(8) 0.0056(9)
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'
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'