#------------------------------------------------------------------------------
#$Date: 2014-07-12 01:16:09 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300153.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_4300153
loop_
_publ_author_name
'Christopher G. Pernin'
'James A. Ibers'
_publ_section_title
;
Soluble Yttrium Chalcogenides: Syntheses, Structures, and NMR Properties
of Y[η3-N(SPPh2)2]3 and Y[η2-N(SePPh2)2]2[η3-N(SePPh2)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1222
_journal_page_last               1226
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C73 H62 Cl2 N3 P6 Se6 Y'
_chemical_formula_weight         1800.65
_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                 94.085(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3511(17)
_cell_length_b                   38.539(7)
_cell_length_c                   14.108(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153(2)
_cell_volume                     7240.7(19)
_computing_cell_refinement       'SAINT PLUS (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT PLUS (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD Diffractometer'
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    4.072
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   'numerical, face-indexed'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.24mm
_exptl_crystal_size_min          0.18mm
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         12730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0400P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                8868
_reflns_number_total             12730
_reflns_threshold_expression     >2sigma(I)
_cod_original_cell_volume        7241(2)
_cod_database_code               4300153
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 0.17048(3) 0.141633(10) -0.68327(3) 0.01981(10) Uani 1 1 d . . .
P1 P -0.06114(9) 0.12355(3) -0.76614(8) 0.0203(3) Uani 1 1 d . . .
P2 P -0.01327(8) 0.11877(3) -0.55068(8) 0.0194(2) Uani 1 1 d . . .
P3 P 0.30538(9) 0.04690(3) -0.74991(8) 0.0227(3) Uani 1 1 d . . .
P4 P 0.29099(9) 0.09212(3) -0.91228(8) 0.0234(3) Uani 1 1 d . . .
P5 P 0.17661(9) 0.24206(3) -0.56965(8) 0.0212(3) Uani 1 1 d . . .
P6 P 0.35727(9) 0.20305(3) -0.50211(8) 0.0213(3) Uani 1 1 d . . .
Se1 Se 0.04228(3) 0.145689(11) -0.85826(3) 0.02527(11) Uani 1 1 d . . .
Se2 Se 0.12439(3) 0.138612(11) -0.48254(3) 0.02280(11) Uani 1 1 d . . .
Se3 Se 0.23413(4) 0.071311(11) -0.63400(3) 0.02868(12) Uani 1 1 d . . .
Se4 Se 0.31249(4) 0.139455(11) -0.83044(3) 0.02755(12) Uani 1 1 d . . .
Se5 Se 0.10990(3) 0.213397(10) -0.69157(3) 0.02371(11) Uani 1 1 d . . .
Se6 Se 0.37011(3) 0.163962(12) -0.61063(3) 0.02979(12) Uani 1 1 d . . .
N1 N 0.0025(2) 0.11980(8) -0.6645(2) 0.0198(8) Uani 1 1 d . . .
N2 N 0.2686(3) 0.05710(9) -0.8562(2) 0.0275(9) Uani 1 1 d . . .
N3 N 0.2537(3) 0.22324(9) -0.4955(2) 0.0226(8) Uani 1 1 d . . .
C1 C -0.0971(3) 0.08159(11) -0.8156(3) 0.0232(10) Uani 1 1 d . . .
C2 C -0.1763(3) 0.07851(11) -0.8843(3) 0.0285(11) Uani 1 1 d . . .
H2A H -0.2174 0.0981 -0.9001 0.034 Uiso 1 1 calc R . .
C3 C -0.1960(4) 0.04710(12) -0.9302(3) 0.0343(12) Uani 1 1 d . . .
H3A H -0.2503 0.0452 -0.9772 0.041 Uiso 1 1 calc R . .
C4 C -0.1360(4) 0.01847(12) -0.9072(3) 0.0352(12) Uani 1 1 d . . .
H4A H -0.1494 -0.0031 -0.9380 0.042 Uiso 1 1 calc R . .
C5 C -0.0569(4) 0.02149(12) -0.8394(3) 0.0356(12) Uani 1 1 d . . .
H5A H -0.0158 0.0019 -0.8242 0.043 Uiso 1 1 calc R . .
C6 C -0.0361(3) 0.05274(11) -0.7931(3) 0.0269(11) Uani 1 1 d . . .
H6A H 0.0188 0.0545 -0.7467 0.032 Uiso 1 1 calc R . .
C7 C -0.1769(3) 0.14826(11) -0.7641(3) 0.0225(10) Uani 1 1 d . . .
C8 C -0.1797(4) 0.18251(11) -0.7936(3) 0.0315(12) Uani 1 1 d . . .
H8A H -0.1207 0.1933 -0.8134 0.038 Uiso 1 1 calc R . .
C9 C -0.2682(4) 0.20105(13) -0.7942(3) 0.0438(14) Uani 1 1 d . . .
H9A H -0.2698 0.2246 -0.8142 0.053 Uiso 1 1 calc R . .
C10 C -0.3540(4) 0.18570(14) -0.7660(4) 0.0428(14) Uani 1 1 d . . .
H10A H -0.4148 0.1986 -0.7670 0.051 Uiso 1 1 calc R . .
C11 C -0.3522(4) 0.15142(14) -0.7360(3) 0.0395(13) Uani 1 1 d . . .
H11A H -0.4115 0.1408 -0.7166 0.047 Uiso 1 1 calc R . .
C12 C -0.2632(3) 0.13277(11) -0.7346(3) 0.0275(11) Uani 1 1 d . . .
H12A H -0.2613 0.1094 -0.7135 0.033 Uiso 1 1 calc R . .
C13 C -0.0399(3) 0.07565(10) -0.5089(3) 0.0218(10) Uani 1 1 d . . .
C14 C 0.0015(3) 0.06461(12) -0.4208(3) 0.0304(11) Uani 1 1 d . . .
H14A H 0.0494 0.0786 -0.3855 0.037 Uiso 1 1 calc R . .
C15 C -0.0278(4) 0.03308(13) -0.3850(4) 0.0396(13) Uani 1 1 d . . .
H15A H -0.0002 0.0256 -0.3245 0.047 Uiso 1 1 calc R . .
C16 C -0.0960(4) 0.01255(12) -0.4357(4) 0.0363(13) Uani 1 1 d . . .
H16A H -0.1154 -0.0091 -0.4102 0.044 Uiso 1 1 calc R . .
C17 C -0.1369(4) 0.02314(11) -0.5239(4) 0.0355(12) Uani 1 1 d . . .
H17A H -0.1842 0.0088 -0.5589 0.043 Uiso 1 1 calc R . .
C18 C -0.1084(3) 0.05489(11) -0.5614(3) 0.0282(11) Uani 1 1 d . . .
H18A H -0.1357 0.0622 -0.6221 0.034 Uiso 1 1 calc R . .
C19 C -0.1222(3) 0.14386(10) -0.5248(3) 0.0203(10) Uani 1 1 d . . .
C20 C -0.1250(3) 0.17896(11) -0.5488(3) 0.0263(11) Uani 1 1 d . . .
H20A H -0.0682 0.1897 -0.5733 0.032 Uiso 1 1 calc R . .
C21 C -0.2108(4) 0.19820(12) -0.5370(3) 0.0340(12) Uani 1 1 d . . .
H21A H -0.2129 0.2221 -0.5533 0.041 Uiso 1 1 calc R . .
C22 C -0.2934(4) 0.18256(13) -0.5016(3) 0.0381(13) Uani 1 1 d . . .
H22A H -0.3524 0.1958 -0.4940 0.046 Uiso 1 1 calc R . .
C23 C -0.2908(4) 0.14832(13) -0.4774(4) 0.0390(13) Uani 1 1 d . . .
H23A H -0.3480 0.1378 -0.4531 0.047 Uiso 1 1 calc R . .
C24 C -0.2050(3) 0.12869(12) -0.4880(3) 0.0289(11) Uani 1 1 d . . .
H24A H -0.2032 0.1049 -0.4700 0.035 Uiso 1 1 calc R . .
C25 C 0.2823(3) 0.00063(10) -0.7391(3) 0.0213(10) Uani 1 1 d . . .
C26 C 0.3250(3) -0.01672(11) -0.6597(3) 0.0296(11) Uani 1 1 d . . .
H26A H 0.3638 -0.0043 -0.6120 0.036 Uiso 1 1 calc R . .
C27 C 0.3110(4) -0.05231(12) -0.6503(3) 0.0340(12) Uani 1 1 d . . .
H27A H 0.3400 -0.0642 -0.5962 0.041 Uiso 1 1 calc R . .
C28 C 0.2550(3) -0.06994(11) -0.7195(3) 0.0323(12) Uani 1 1 d . . .
H28A H 0.2453 -0.0942 -0.7130 0.039 Uiso 1 1 calc R . .
C29 C 0.2125(4) -0.05304(11) -0.7986(3) 0.0318(11) Uani 1 1 d . . .
H29A H 0.1739 -0.0656 -0.8461 0.038 Uiso 1 1 calc R . .
C30 C 0.2263(3) -0.01757(11) -0.8085(3) 0.0270(11) Uani 1 1 d . . .
H30A H 0.1973 -0.0058 -0.8630 0.032 Uiso 1 1 calc R . .
C31 C 0.4412(3) 0.04878(10) -0.7320(3) 0.0259(11) Uani 1 1 d . . .
C32 C 0.4939(4) 0.03231(11) -0.8011(3) 0.0326(12) Uani 1 1 d . . .
H32A H 0.4583 0.0228 -0.8557 0.039 Uiso 1 1 calc R . .
C33 C 0.5966(4) 0.02976(13) -0.7908(4) 0.0439(14) Uani 1 1 d . . .
H33A H 0.6321 0.0184 -0.8379 0.053 Uiso 1 1 calc R . .
C34 C 0.6478(4) 0.04375(14) -0.7122(4) 0.0488(15) Uani 1 1 d . . .
H34A H 0.7189 0.0417 -0.7050 0.059 Uiso 1 1 calc R . .
C35 C 0.5981(4) 0.06067(14) -0.6436(4) 0.0541(16) Uani 1 1 d . . .
H35A H 0.6344 0.0705 -0.5898 0.065 Uiso 1 1 calc R . .
C36 C 0.4930(4) 0.06318(13) -0.6543(4) 0.0401(13) Uani 1 1 d . . .
H36A H 0.4577 0.0749 -0.6076 0.048 Uiso 1 1 calc R . .
C37 C 0.4031(3) 0.08791(12) -0.9775(3) 0.0296(11) Uani 1 1 d . . .
C38 C 0.4885(4) 0.10791(13) -0.9564(3) 0.0364(12) Uani 1 1 d . . .
H38A H 0.4909 0.1238 -0.9048 0.044 Uiso 1 1 calc R . .
C39 C 0.5707(4) 0.10449(15) -1.0115(4) 0.0501(15) Uani 1 1 d . . .
H39A H 0.6289 0.1183 -0.9981 0.060 Uiso 1 1 calc R . .
C40 C 0.5677(5) 0.08112(17) -1.0851(4) 0.0584(18) Uani 1 1 d . . .
H40A H 0.6242 0.0788 -1.1219 0.070 Uiso 1 1 calc R . .
C41 C 0.4847(5) 0.06112(16) -1.1063(4) 0.0538(16) Uani 1 1 d . . .
H41A H 0.4839 0.0449 -1.1571 0.065 Uiso 1 1 calc R . .
C42 C 0.4019(4) 0.06448(12) -1.0535(3) 0.0382(13) Uani 1 1 d . . .
H42A H 0.3438 0.0508 -1.0689 0.046 Uiso 1 1 calc R . .
C43 C 0.1919(3) 0.09483(11) -1.0055(3) 0.0265(11) Uani 1 1 d . . .
C44 C 0.1962(4) 0.11867(12) -1.0786(3) 0.0378(12) Uani 1 1 d . . .
H44A H 0.2504 0.1346 -1.0779 0.045 Uiso 1 1 calc R . .
C45 C 0.1224(4) 0.11948(14) -1.1528(4) 0.0452(14) Uani 1 1 d . . .
H45A H 0.1260 0.1360 -1.2023 0.054 Uiso 1 1 calc R . .
C46 C 0.0436(4) 0.09621(14) -1.1545(4) 0.0441(14) Uani 1 1 d . . .
H46A H -0.0058 0.0961 -1.2065 0.053 Uiso 1 1 calc R . .
C47 C 0.0369(4) 0.07335(13) -1.0814(4) 0.0400(13) Uani 1 1 d . . .
H47A H -0.0187 0.0580 -1.0811 0.048 Uiso 1 1 calc R . .
C48 C 0.1110(3) 0.07256(11) -1.0075(3) 0.0288(11) Uani 1 1 d . . .
H48A H 0.1059 0.0564 -0.9573 0.035 Uiso 1 1 calc R . .
C49 C 0.0751(3) 0.25546(11) -0.4999(3) 0.0238(10) Uani 1 1 d . . .
C50 C 0.0476(3) 0.23447(11) -0.4258(3) 0.0278(11) Uani 1 1 d . . .
H50A H 0.0851 0.2141 -0.4101 0.033 Uiso 1 1 calc R . .
C51 C -0.0341(4) 0.24307(12) -0.3745(3) 0.0337(12) Uani 1 1 d . . .
H51A H -0.0529 0.2287 -0.3241 0.040 Uiso 1 1 calc R . .
C52 C -0.0877(4) 0.27306(13) -0.3984(4) 0.0384(13) Uani 1 1 d . . .
H52A H -0.1436 0.2791 -0.3638 0.046 Uiso 1 1 calc R . .
C53 C -0.0617(4) 0.29398(14) -0.4703(4) 0.0467(14) Uani 1 1 d . . .
H53A H -0.0991 0.3145 -0.4852 0.056 Uiso 1 1 calc R . .
C54 C 0.0197(4) 0.28529(12) -0.5219(3) 0.0355(12) Uani 1 1 d . . .
H54A H 0.0375 0.2998 -0.5724 0.043 Uiso 1 1 calc R . .
C55 C 0.2319(3) 0.28147(10) -0.6140(3) 0.0261(11) Uani 1 1 d . . .
C56 C 0.2894(4) 0.30195(12) -0.5490(4) 0.0407(13) Uani 1 1 d . . .
H56A H 0.2945 0.2957 -0.4837 0.049 Uiso 1 1 calc R . .
C57 C 0.3384(4) 0.33093(13) -0.5778(4) 0.0489(15) Uani 1 1 d . . .
H57A H 0.3755 0.3450 -0.5326 0.059 Uiso 1 1 calc R . .
C58 C 0.3333(5) 0.33931(14) -0.6716(5) 0.0655(19) Uani 1 1 d . . .
H58A H 0.3673 0.3594 -0.6916 0.079 Uiso 1 1 calc R . .
C59 C 0.2800(6) 0.31927(16) -0.7380(5) 0.090(3) Uani 1 1 d . . .
H59A H 0.2778 0.3253 -0.8034 0.107 Uiso 1 1 calc R . .
C60 C 0.2294(5) 0.29019(14) -0.7086(4) 0.0609(18) Uani 1 1 d . . .
H60A H 0.1926 0.2762 -0.7543 0.073 Uiso 1 1 calc R . .
C61 C 0.3814(3) 0.18352(10) -0.3862(3) 0.0233(10) Uani 1 1 d . . .
C62 C 0.3295(4) 0.19388(13) -0.3100(3) 0.0377(13) Uani 1 1 d . . .
H62A H 0.2795 0.2113 -0.3186 0.045 Uiso 1 1 calc R . .
C63 C 0.3492(4) 0.17927(13) -0.2213(4) 0.0477(15) Uani 1 1 d . . .
H63A H 0.3132 0.1869 -0.1694 0.057 Uiso 1 1 calc R . .
C64 C 0.4200(4) 0.15391(13) -0.2075(4) 0.0404(13) Uani 1 1 d . . .
H64A H 0.4331 0.1438 -0.1464 0.048 Uiso 1 1 calc R . .
C65 C 0.4719(4) 0.14313(15) -0.2817(4) 0.0528(16) Uani 1 1 d . . .
H65A H 0.5217 0.1256 -0.2723 0.063 Uiso 1 1 calc R . .
C66 C 0.4521(4) 0.15760(14) -0.3708(4) 0.0482(15) Uani 1 1 d . . .
H66A H 0.4879 0.1496 -0.4223 0.058 Uiso 1 1 calc R . .
C67 C 0.4605(3) 0.23310(10) -0.5156(3) 0.0207(10) Uani 1 1 d . . .
C68 C 0.5156(3) 0.24719(11) -0.4370(3) 0.0246(10) Uani 1 1 d . . .
H68A H 0.5000 0.2409 -0.3747 0.030 Uiso 1 1 calc R . .
C69 C 0.5934(4) 0.27041(11) -0.4497(3) 0.0316(11) Uani 1 1 d . . .
H69A H 0.6309 0.2798 -0.3960 0.038 Uiso 1 1 calc R . .
C70 C 0.6160(4) 0.27978(11) -0.5397(3) 0.0349(12) Uani 1 1 d . . .
H70A H 0.6692 0.2956 -0.5481 0.042 Uiso 1 1 calc R . .
C71 C 0.5613(4) 0.26611(13) -0.6182(4) 0.0395(13) Uani 1 1 d . . .
H71A H 0.5762 0.2729 -0.6803 0.047 Uiso 1 1 calc R . .
C72 C 0.4856(4) 0.24267(12) -0.6061(3) 0.0326(11) Uani 1 1 d . . .
H72A H 0.4500 0.2328 -0.6603 0.039 Uiso 1 1 calc R . .
C73 C 0.6956(5) -0.06932(17) -0.6348(5) 0.076(2) Uani 1 1 d . . .
H73A H 0.6822 -0.0934 -0.6570 0.092 Uiso 1 1 calc R . .
H73B H 0.7382 -0.0705 -0.5746 0.092 Uiso 1 1 calc R . .
Cl1 Cl 0.75982(13) -0.04723(5) -0.71921(12) 0.0730(5) Uani 1 1 d . . .
Cl2 Cl 0.58174(14) -0.04915(6) -0.61407(13) 0.0944(7) Uani 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Cl Cl 0.1484 0.1585 '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
N1 Y1 Se5 94.48(8) . . ?
N1 Y1 Se1 67.58(8) . . ?
Se5 Y1 Se1 76.540(16) . . ?
N1 Y1 Se3 84.69(8) . . ?
Se5 Y1 Se3 168.53(2) . . ?
Se1 Y1 Se3 113.410(19) . . ?
N1 Y1 Se4 136.20(8) . . ?
Se5 Y1 Se4 101.181(18) . . ?
Se1 Y1 Se4 76.69(2) . . ?
Se3 Y1 Se4 87.110(17) . . ?
N1 Y1 Se6 153.15(8) . . ?
Se5 Y1 Se6 88.736(18) . . ?
Se1 Y1 Se6 138.66(2) . . ?
Se3 Y1 Se6 86.955(19) . . ?
Se4 Y1 Se6 68.515(19) . . ?
N1 Y1 Se2 67.85(8) . . ?
Se5 Y1 Se2 89.984(17) . . ?
Se1 Y1 Se2 131.96(2) . . ?
Se3 Y1 Se2 79.094(16) . . ?
Se4 Y1 Se2 151.25(2) . . ?
Se6 Y1 Se2 85.53(2) . . ?
N1 Y1 P1 27.89(8) . . ?
Se5 Y1 P1 86.28(2) . . ?
Se1 Y1 P1 39.69(2) . . ?
Se3 Y1 P1 97.94(2) . . ?
Se4 Y1 P1 112.49(3) . . ?
Se6 Y1 P1 175.02(2) . . ?
Se2 Y1 P1 94.45(3) . . ?
N1 Y1 P2 28.11(8) . . ?
Se5 Y1 P2 93.51(2) . . ?
Se1 Y1 P2 94.53(3) . . ?
Se3 Y1 P2 80.36(2) . . ?
Se4 Y1 P2 160.46(3) . . ?
Se6 Y1 P2 125.16(3) . . ?
Se2 Y1 P2 39.75(2) . . ?
P1 Y1 P2 55.28(3) . . ?
N1 P1 C1 111.66(19) . . ?
N1 P1 C7 115.17(18) . . ?
C1 P1 C7 105.7(2) . . ?
N1 P1 Se1 104.65(13) . . ?
C1 P1 Se1 106.68(14) . . ?
C7 P1 Se1 112.76(15) . . ?
N1 P1 Y1 44.50(12) . . ?
C1 P1 Y1 122.73(14) . . ?
C7 P1 Y1 131.29(14) . . ?
Se1 P1 Y1 60.15(3) . . ?
N1 P2 C19 110.33(18) . . ?
N1 P2 C13 112.62(19) . . ?
C19 P2 C13 104.29(19) . . ?
N1 P2 Se2 105.34(13) . . ?
C19 P2 Se2 113.19(14) . . ?
C13 P2 Se2 111.26(15) . . ?
N1 P2 Y1 44.42(12) . . ?
C19 P2 Y1 127.74(14) . . ?
C13 P2 Y1 126.88(14) . . ?
Se2 P2 Y1 60.93(3) . . ?
N2 P3 C31 111.1(2) . . ?
N2 P3 C25 106.14(19) . . ?
C31 P3 C25 101.61(19) . . ?
N2 P3 Se3 118.74(14) . . ?
C31 P3 Se3 111.47(16) . . ?
C25 P3 Se3 106.08(14) . . ?
N2 P4 C43 104.8(2) . . ?
N2 P4 C37 111.3(2) . . ?
C43 P4 C37 102.9(2) . . ?
N2 P4 Se4 117.90(14) . . ?
C43 P4 Se4 113.74(14) . . ?
C37 P4 Se4 105.20(16) . . ?
N3 P5 C49 104.33(19) . . ?
N3 P5 C55 110.4(2) . . ?
C49 P5 C55 106.7(2) . . ?
N3 P5 Se5 119.80(14) . . ?
C49 P5 Se5 107.12(14) . . ?
C55 P5 Se5 107.73(15) . . ?
N3 P6 C61 104.43(19) . . ?
N3 P6 C67 111.21(18) . . ?
C61 P6 C67 105.8(2) . . ?
N3 P6 Se6 119.59(14) . . ?
C61 P6 Se6 109.40(14) . . ?
C67 P6 Se6 105.69(14) . . ?
P1 Se1 Y1 80.16(4) . . ?
P2 Se2 Y1 79.33(3) . . ?
P3 Se3 Y1 111.16(4) . . ?
P4 Se4 Y1 109.63(4) . . ?
P5 Se5 Y1 110.89(3) . . ?
P6 Se6 Y1 109.73(4) . . ?
P1 N1 P2 140.9(2) . . ?
P1 N1 Y1 107.61(16) . . ?
P2 N1 Y1 107.47(16) . . ?
P3 N2 P4 128.0(2) . . ?
P6 N3 P5 135.0(2) . . ?
C6 C1 C2 119.5(4) . . ?
C6 C1 P1 119.1(3) . . ?
C2 C1 P1 120.9(3) . . ?
C3 C2 C1 120.7(4) . . ?
C2 C3 C4 119.8(4) . . ?
C5 C4 C3 119.7(4) . . ?
C4 C5 C6 121.2(4) . . ?
C1 C6 C5 119.2(4) . . ?
C12 C7 C8 119.7(4) . . ?
C12 C7 P1 120.3(3) . . ?
C8 C7 P1 120.0(4) . . ?
C9 C8 C7 120.0(5) . . ?
C8 C9 C10 120.4(5) . . ?
C9 C10 C11 120.1(5) . . ?
C12 C11 C10 119.6(5) . . ?
C7 C12 C11 120.1(4) . . ?
C14 C13 C18 120.3(4) . . ?
C14 C13 P2 119.9(3) . . ?
C18 C13 P2 119.6(3) . . ?
C15 C14 C13 119.4(5) . . ?
C16 C15 C14 120.8(5) . . ?
C15 C16 C17 120.3(4) . . ?
C16 C17 C18 119.9(5) . . ?
C13 C18 C17 119.3(4) . . ?
C24 C19 C20 119.5(4) . . ?
C24 C19 P2 121.8(3) . . ?
C20 C19 P2 118.6(3) . . ?
C21 C20 C19 119.9(4) . . ?
C20 C21 C22 119.9(4) . . ?
C23 C22 C21 120.4(5) . . ?
C22 C23 C24 120.5(5) . . ?
C19 C24 C23 119.8(4) . . ?
C30 C25 C26 119.8(4) . . ?
C30 C25 P3 121.7(3) . . ?
C26 C25 P3 118.5(3) . . ?
C25 C26 C27 120.0(4) . . ?
C28 C27 C26 119.5(4) . . ?
C27 C28 C29 121.0(4) . . ?
C30 C29 C28 119.8(4) . . ?
C25 C30 C29 119.9(4) . . ?
C36 C31 C32 119.5(5) . . ?
C36 C31 P3 124.7(4) . . ?
C32 C31 P3 115.6(4) . . ?
C33 C32 C31 120.6(5) . . ?
C34 C33 C32 119.6(5) . . ?
C35 C34 C33 121.2(5) . . ?
C34 C35 C36 119.0(5) . . ?
C31 C36 C35 120.1(5) . . ?
C38 C37 C42 119.1(4) . . ?
C38 C37 P4 122.2(4) . . ?
C42 C37 P4 118.7(4) . . ?
C37 C38 C39 119.6(5) . . ?
C40 C39 C38 120.1(6) . . ?
C39 C40 C41 121.1(5) . . ?
C40 C41 C42 119.8(6) . . ?
C41 C42 C37 120.4(5) . . ?
C44 C43 C48 118.1(4) . . ?
C44 C43 P4 121.0(4) . . ?
C48 C43 P4 120.9(3) . . ?
C43 C44 C45 120.8(5) . . ?
C46 C45 C44 119.9(5) . . ?
C47 C46 C45 119.7(5) . . ?
C46 C47 C48 120.1(5) . . ?
C47 C48 C43 121.2(5) . . ?
C50 C49 C54 119.0(4) . . ?
C50 C49 P5 119.4(3) . . ?
C54 C49 P5 121.5(4) . . ?
C49 C50 C51 120.7(4) . . ?
C52 C51 C50 118.8(5) . . ?
C53 C52 C51 121.4(5) . . ?
C52 C53 C54 119.8(5) . . ?
C49 C54 C53 120.4(5) . . ?
C60 C55 C56 118.3(4) . . ?
C60 C55 P5 123.8(4) . . ?
C56 C55 P5 117.6(3) . . ?
C57 C56 C55 121.1(5) . . ?
C58 C57 C56 119.4(5) . . ?
C57 C58 C59 121.2(5) . . ?
C58 C59 C60 119.4(6) . . ?
C55 C60 C59 120.6(5) . . ?
C66 C61 C62 117.5(4) . . ?
C66 C61 P6 121.3(4) . . ?
C62 C61 P6 121.2(3) . . ?
C61 C62 C63 121.0(4) . . ?
C64 C63 C62 120.5(5) . . ?
C65 C64 C63 119.6(5) . . ?
C64 C65 C66 120.1(5) . . ?
C61 C66 C65 121.2(5) . . ?
C72 C67 C68 118.5(4) . . ?
C72 C67 P6 119.9(3) . . ?
C68 C67 P6 121.7(3) . . ?
C69 C68 C67 120.3(4) . . ?
C70 C69 C68 120.2(4) . . ?
C69 C70 C71 120.0(4) . . ?
C72 C71 C70 120.0(5) . . ?
C71 C72 C67 121.0(4) . . ?
Cl2 C73 Cl1 112.0(3) . . ?
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 N1 2.428(3) . ?
Y1 Se5 2.8816(8) . ?
Y1 Se1 2.9063(8) . ?
Y1 Se3 2.9096(8) . ?
Y1 Se4 2.9109(7) . ?
Y1 Se6 2.9163(7) . ?
Y1 Se2 2.9427(8) . ?
Y1 P1 3.3017(13) . ?
Y1 P2 3.3087(12) . ?
P1 N1 1.620(3) . ?
P1 C1 1.812(4) . ?
P1 C7 1.818(4) . ?
P1 Se1 2.1399(12) . ?
P2 N1 1.634(3) . ?
P2 C19 1.805(4) . ?
P2 C13 1.807(4) . ?
P2 Se2 2.1529(12) . ?
P3 N2 1.593(4) . ?
P3 C31 1.815(5) . ?
P3 C25 1.818(4) . ?
P3 Se3 2.1647(12) . ?
P4 N2 1.604(4) . ?
P4 C43 1.801(5) . ?
P4 C37 1.819(5) . ?
P4 Se4 2.1671(12) . ?
P5 N3 1.589(4) . ?
P5 C49 1.807(4) . ?
P5 C55 1.819(4) . ?
P5 Se5 2.1803(12) . ?
P6 N3 1.595(3) . ?
P6 C61 1.808(4) . ?
P6 C67 1.820(4) . ?
P6 Se6 2.1633(12) . ?
C1 C6 1.402(6) . ?
C1 C2 1.387(6) . ?
C2 C3 1.389(6) . ?
C3 C4 1.389(6) . ?
C4 C5 1.378(6) . ?
C5 C6 1.389(6) . ?
C7 C12 1.387(6) . ?
C7 C8 1.383(6) . ?
C8 C9 1.381(6) . ?
C9 C10 1.374(7) . ?
C10 C11 1.387(7) . ?
C11 C12 1.388(6) . ?
C13 C14 1.391(6) . ?
C13 C18 1.388(6) . ?
C14 C15 1.383(6) . ?
C15 C16 1.369(7) . ?
C16 C17 1.384(7) . ?
C17 C18 1.397(6) . ?
C19 C24 1.385(6) . ?
C19 C20 1.395(6) . ?
C20 C21 1.384(6) . ?
C21 C22 1.381(7) . ?
C22 C23 1.363(6) . ?
C23 C24 1.389(6) . ?
C25 C30 1.380(6) . ?
C25 C26 1.391(6) . ?
C26 C27 1.392(6) . ?
C27 C28 1.367(6) . ?
C28 C29 1.378(6) . ?
C29 C30 1.388(6) . ?
C31 C36 1.371(6) . ?
C31 C32 1.395(6) . ?
C32 C33 1.373(6) . ?
C33 C34 1.371(7) . ?
C34 C35 1.376(8) . ?
C35 C36 1.404(7) . ?
C37 C38 1.391(6) . ?
C37 C42 1.401(6) . ?
C38 C39 1.396(7) . ?
C39 C40 1.373(8) . ?
C40 C41 1.365(8) . ?
C41 C42 1.383(7) . ?
C43 C44 1.386(6) . ?
C43 C48 1.379(6) . ?
C44 C45 1.385(7) . ?
C45 C46 1.382(7) . ?
C46 C47 1.365(7) . ?
C47 C48 1.385(6) . ?
C49 C50 1.391(6) . ?
C49 C54 1.390(6) . ?
C50 C51 1.392(6) . ?
C51 C52 1.388(7) . ?
C52 C53 1.359(7) . ?
C53 C54 1.391(6) . ?
C55 C60 1.374(7) . ?
C55 C56 1.397(6) . ?
C56 C57 1.370(7) . ?
C57 C58 1.359(7) . ?
C58 C59 1.373(8) . ?
C59 C60 1.387(7) . ?
C61 C66 1.381(6) . ?
C61 C62 1.379(6) . ?
C62 C63 1.381(6) . ?
C63 C64 1.364(7) . ?
C64 C65 1.360(7) . ?
C65 C66 1.383(7) . ?
C67 C72 1.393(6) . ?
C67 C68 1.396(6) . ?
C68 C69 1.392(6) . ?
C69 C70 1.374(6) . ?
C70 C71 1.386(6) . ?
C71 C72 1.375(6) . ?
C73 Cl2 1.750(6) . ?
C73 Cl1 1.738(7) . ?
_journal_paper_doi 10.1021/ic990984x
