#------------------------------------------------------------------------------
#$Date: 2014-07-12 01:16:09 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300154.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_4300154
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            'C76 H70 Cl0 N3 O P6 Se6 Y'
_chemical_formula_weight         1789.84
_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                 95.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.545(4)
_cell_length_b                   13.894(3)
_cell_length_c                   24.760(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_volume                     7382(3)
_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      293(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  0.1219
_diffrn_reflns_av_sigmaI/netI    0.2434
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35905
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    3.925
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   'numerical, face-indexed'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.608
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         13016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.608
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_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          0.0637
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                5475
_reflns_number_total             13016
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4300154
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 0.48355(3) 0.67513(5) 0.27645(3) 0.02033(17) Uani 1 1 d . . .
O1 O 0.6979(4) 1.0863(6) 0.0434(4) 0.114(3) Uani 1 1 d . . .
Se1 Se 0.51918(4) 0.88191(5) 0.28351(3) 0.0279(2) Uani 1 1 d . . .
Se2 Se 0.39070(4) 0.56920(5) 0.20461(3) 0.0268(2) Uani 1 1 d . . .
Se3 Se 0.59867(4) 0.68746(5) 0.22609(3) 0.0302(2) Uani 1 1 d . . .
Se4 Se 0.51550(4) 0.47264(5) 0.29771(3) 0.0274(2) Uani 1 1 d . . .
Se5 Se 0.37345(3) 0.67477(5) 0.33510(3) 0.02615(19) Uani 1 1 d . . .
Se6 Se 0.55392(4) 0.65549(5) 0.38380(3) 0.0277(2) Uani 1 1 d . . .
P1 P 0.45372(9) 0.88483(12) 0.21294(7) 0.0224(5) Uani 1 1 d . . .
P2 P 0.38265(9) 0.70831(12) 0.16744(7) 0.0241(5) Uani 1 1 d . . .
P3 P 0.62258(9) 0.55175(13) 0.19038(8) 0.0261(5) Uani 1 1 d . . .
P4 P 0.53769(9) 0.40633(13) 0.22249(7) 0.0259(5) Uani 1 1 d . . .
P5 P 0.39195(9) 0.76579(12) 0.40579(7) 0.0209(5) Uani 1 1 d . . .
P6 P 0.52570(9) 0.77914(13) 0.42898(7) 0.0223(5) Uani 1 1 d . . .
N1 N 0.4315(3) 0.7732(3) 0.20600(19) 0.0196(14) Uani 1 1 d . . .
N2 N 0.5700(3) 0.4715(4) 0.1799(2) 0.0276(15) Uani 1 1 d . . .
N3 N 0.4571(2) 0.8199(3) 0.41465(19) 0.0217(13) Uani 1 1 d . . .
C1 C 0.4891(3) 0.9263(5) 0.1539(3) 0.0279(19) Uani 1 1 d . . .
C2 C 0.4842(4) 1.0219(5) 0.1369(3) 0.037(2) Uani 1 1 d . . .
H2A H 0.4614 1.0656 0.1556 0.044 Uiso 1 1 calc R . .
C3 C 0.5131(4) 1.0515(6) 0.0925(3) 0.059(3) Uani 1 1 d . . .
H3A H 0.5085 1.1146 0.0804 0.071 Uiso 1 1 calc R . .
C4 C 0.5488(4) 0.9876(6) 0.0659(3) 0.063(3) Uani 1 1 d . . .
H4A H 0.5693 1.0084 0.0365 0.076 Uiso 1 1 calc R . .
C5 C 0.5542(4) 0.8940(6) 0.0826(3) 0.050(2) Uani 1 1 d . . .
H5A H 0.5778 0.8511 0.0642 0.060 Uiso 1 1 calc R . .
C6 C 0.5250(3) 0.8629(5) 0.1265(3) 0.031(2) Uani 1 1 d . . .
H6A H 0.5293 0.7993 0.1378 0.038 Uiso 1 1 calc R . .
C7 C 0.3884(3) 0.9627(4) 0.2206(3) 0.0215(17) Uani 1 1 d . . .
C8 C 0.3460(4) 0.9855(5) 0.1759(3) 0.0299(19) Uani 1 1 d . . .
H8A H 0.3546 0.9662 0.1414 0.036 Uiso 1 1 calc R . .
C9 C 0.2918(3) 1.0357(5) 0.1820(3) 0.033(2) Uani 1 1 d . . .
H9A H 0.2641 1.0496 0.1521 0.040 Uiso 1 1 calc R . .
C10 C 0.2794(4) 1.0649(5) 0.2326(3) 0.039(2) Uani 1 1 d . . .
H10A H 0.2429 1.0988 0.2368 0.047 Uiso 1 1 calc R . .
C11 C 0.3198(4) 1.0452(5) 0.2773(3) 0.044(2) Uani 1 1 d . . .
H11A H 0.3105 1.0653 0.3115 0.053 Uiso 1 1 calc R . .
C12 C 0.3750(4) 0.9949(5) 0.2716(3) 0.032(2) Uani 1 1 d . . .
H12A H 0.4028 0.9829 0.3018 0.038 Uiso 1 1 calc R . .
C13 C 0.4065(3) 0.7057(5) 0.0995(3) 0.0250(18) Uani 1 1 d . . .
C14 C 0.4478(4) 0.6343(5) 0.0862(3) 0.039(2) Uani 1 1 d . . .
H14A H 0.4593 0.5858 0.1110 0.046 Uiso 1 1 calc R . .
C15 C 0.4717(4) 0.6352(6) 0.0365(3) 0.050(3) Uani 1 1 d . . .
H15A H 0.4999 0.5881 0.0281 0.061 Uiso 1 1 calc R . .
C16 C 0.4540(4) 0.7055(6) -0.0008(3) 0.057(3) Uani 1 1 d . . .
H16A H 0.4690 0.7045 -0.0349 0.068 Uiso 1 1 calc R . .
C17 C 0.4144(4) 0.7766(5) 0.0121(3) 0.043(2) Uani 1 1 d . . .
H17A H 0.4028 0.8244 -0.0132 0.051 Uiso 1 1 calc R . .
C18 C 0.3913(3) 0.7785(5) 0.0623(3) 0.034(2) Uani 1 1 d . . .
H18A H 0.3655 0.8287 0.0713 0.041 Uiso 1 1 calc R . .
C19 C 0.3040(3) 0.7575(4) 0.1655(3) 0.0223(18) Uani 1 1 d . . .
C20 C 0.2629(4) 0.7599(5) 0.1185(3) 0.031(2) Uani 1 1 d . . .
H20A H 0.2749 0.7358 0.0860 0.037 Uiso 1 1 calc R . .
C21 C 0.2037(4) 0.7990(5) 0.1212(3) 0.038(2) Uani 1 1 d . . .
H21A H 0.1758 0.8015 0.0903 0.046 Uiso 1 1 calc R . .
C22 C 0.1865(4) 0.8338(5) 0.1695(3) 0.040(2) Uani 1 1 d . . .
H22A H 0.1472 0.8608 0.1708 0.049 Uiso 1 1 calc R . .
C23 C 0.2262(4) 0.8297(5) 0.2162(3) 0.0321(19) Uani 1 1 d . . .
H23A H 0.2138 0.8523 0.2489 0.039 Uiso 1 1 calc R . .
C24 C 0.2851(3) 0.7912(4) 0.2134(3) 0.0246(18) Uani 1 1 d . . .
H24A H 0.3124 0.7881 0.2447 0.029 Uiso 1 1 calc R . .
C25 C 0.6916(3) 0.5029(5) 0.2285(3) 0.0271(19) Uani 1 1 d . . .
C26 C 0.7268(4) 0.4339(5) 0.2047(3) 0.035(2) Uani 1 1 d . . .
H26A H 0.7166 0.4170 0.1686 0.042 Uiso 1 1 calc R . .
C27 C 0.7768(4) 0.3897(5) 0.2335(3) 0.047(2) Uani 1 1 d . . .
H27A H 0.8003 0.3441 0.2169 0.057 Uiso 1 1 calc R . .
C28 C 0.7914(4) 0.4135(5) 0.2868(4) 0.047(2) Uani 1 1 d . . .
H28A H 0.8249 0.3835 0.3063 0.057 Uiso 1 1 calc R . .
C29 C 0.7570(4) 0.4816(6) 0.3121(3) 0.049(2) Uani 1 1 d . . .
H29A H 0.7671 0.4974 0.3483 0.059 Uiso 1 1 calc R . .
C30 C 0.7070(4) 0.5261(5) 0.2825(3) 0.036(2) Uani 1 1 d . . .
H30A H 0.6837 0.5718 0.2991 0.043 Uiso 1 1 calc R . .
C31 C 0.6470(3) 0.5798(5) 0.1237(3) 0.0272(19) Uani 1 1 d . . .
C32 C 0.6786(4) 0.6636(5) 0.1148(3) 0.041(2) Uani 1 1 d . . .
H32A H 0.6863 0.7075 0.1430 0.050 Uiso 1 1 calc R . .
C33 C 0.6988(4) 0.6835(6) 0.0648(3) 0.047(2) Uani 1 1 d . . .
H33A H 0.7205 0.7401 0.0596 0.057 Uiso 1 1 calc R . .
C34 C 0.6870(4) 0.6198(7) 0.0227(3) 0.055(3) Uani 1 1 d . . .
H34A H 0.7002 0.6336 -0.0112 0.066 Uiso 1 1 calc R . .
C35 C 0.6558(4) 0.5363(7) 0.0307(3) 0.054(3) Uani 1 1 d . . .
H35A H 0.6483 0.4931 0.0021 0.064 Uiso 1 1 calc R . .
C36 C 0.6350(4) 0.5150(6) 0.0807(3) 0.040(2) Uani 1 1 d . . .
H36A H 0.6134 0.4582 0.0857 0.048 Uiso 1 1 calc R . .
C37 C 0.5847(3) 0.3010(5) 0.2427(3) 0.0308(19) Uani 1 1 d . . .
C38 C 0.6291(4) 0.3026(5) 0.2864(3) 0.037(2) Uani 1 1 d . . .
H38A H 0.6341 0.3579 0.3075 0.045 Uiso 1 1 calc R . .
C39 C 0.6661(4) 0.2238(6) 0.2993(3) 0.042(2) Uani 1 1 d . . .
H39A H 0.6968 0.2274 0.3282 0.050 Uiso 1 1 calc R . .
C40 C 0.6586(5) 0.1419(6) 0.2710(4) 0.060(3) Uani 1 1 d . . .
H40A H 0.6829 0.0882 0.2808 0.072 Uiso 1 1 calc R . .
C41 C 0.6158(5) 0.1385(7) 0.2284(5) 0.099(4) Uani 1 1 d . . .
H41A H 0.6105 0.0815 0.2088 0.119 Uiso 1 1 calc R . .
C42 C 0.5789(5) 0.2175(6) 0.2125(4) 0.085(4) Uani 1 1 d . . .
H42A H 0.5507 0.2141 0.1819 0.102 Uiso 1 1 calc R . .
C43 C 0.4712(3) 0.3530(4) 0.1844(3) 0.0257(18) Uani 1 1 d . . .
C44 C 0.4648(3) 0.3565(5) 0.1290(3) 0.0299(19) Uani 1 1 d . . .
H44A H 0.4914 0.3947 0.1105 0.036 Uiso 1 1 calc R . .
C45 C 0.4184(4) 0.3028(5) 0.1003(3) 0.042(2) Uani 1 1 d . . .
H45A H 0.4143 0.3046 0.0626 0.050 Uiso 1 1 calc R . .
C46 C 0.3785(4) 0.2472(5) 0.1272(4) 0.046(2) Uani 1 1 d . . .
H46A H 0.3478 0.2108 0.1079 0.055 Uiso 1 1 calc R . .
C47 C 0.3841(4) 0.2455(5) 0.1832(3) 0.041(2) Uani 1 1 d . . .
H47A H 0.3569 0.2086 0.2016 0.050 Uiso 1 1 calc R . .
C48 C 0.4301(4) 0.2983(5) 0.2117(3) 0.033(2) Uani 1 1 d . . .
H48A H 0.4336 0.2973 0.2494 0.039 Uiso 1 1 calc R . .
C49 C 0.3349(3) 0.8615(5) 0.4037(2) 0.0227(18) Uani 1 1 d . . .
C50 C 0.2758(3) 0.8492(4) 0.3784(3) 0.0252(18) Uani 1 1 d . . .
H50A H 0.2652 0.7914 0.3610 0.030 Uiso 1 1 calc R . .
C51 C 0.2314(3) 0.9228(5) 0.3788(3) 0.032(2) Uani 1 1 d . . .
H51A H 0.1917 0.9143 0.3614 0.039 Uiso 1 1 calc R . .
C52 C 0.2470(4) 1.0077(5) 0.4052(3) 0.035(2) Uani 1 1 d . . .
H52A H 0.2176 1.0567 0.4058 0.042 Uiso 1 1 calc R . .
C53 C 0.3054(4) 1.0205(5) 0.4306(3) 0.038(2) Uani 1 1 d . . .
H53A H 0.3154 1.0779 0.4487 0.046 Uiso 1 1 calc R . .
C54 C 0.3499(4) 0.9485(5) 0.4295(3) 0.0291(19) Uani 1 1 d . . .
H54A H 0.3899 0.9584 0.4460 0.035 Uiso 1 1 calc R . .
C55 C 0.3777(3) 0.6954(5) 0.4650(3) 0.0239(18) Uani 1 1 d . . .
C56 C 0.3807(3) 0.5954(5) 0.4653(3) 0.032(2) Uani 1 1 d . . .
H56A H 0.3851 0.5622 0.4333 0.038 Uiso 1 1 calc R . .
C57 C 0.3770(4) 0.5450(5) 0.5135(3) 0.039(2) Uani 1 1 d . . .
H57A H 0.3785 0.4781 0.5133 0.047 Uiso 1 1 calc R . .
C58 C 0.3712(3) 0.5921(5) 0.5611(3) 0.038(2) Uani 1 1 d . . .
H58A H 0.3699 0.5576 0.5932 0.046 Uiso 1 1 calc R . .
C59 C 0.3674(3) 0.6915(5) 0.5614(3) 0.036(2) Uani 1 1 d . . .
H59A H 0.3621 0.7244 0.5934 0.043 Uiso 1 1 calc R . .
C60 C 0.3714(3) 0.7410(5) 0.5138(3) 0.034(2) Uani 1 1 d . . .
H60A H 0.3699 0.8078 0.5145 0.041 Uiso 1 1 calc R . .
C61 C 0.5778(3) 0.8772(5) 0.4206(3) 0.0247(18) Uani 1 1 d . . .
C62 C 0.5563(4) 0.9700(5) 0.4090(3) 0.033(2) Uani 1 1 d . . .
H62A H 0.5137 0.9823 0.4056 0.039 Uiso 1 1 calc R . .
C63 C 0.5979(4) 1.0440(5) 0.4025(3) 0.041(2) Uani 1 1 d . . .
H63A H 0.5828 1.1054 0.3941 0.049 Uiso 1 1 calc R . .
C64 C 0.6600(4) 1.0286(6) 0.4082(3) 0.046(2) Uani 1 1 d . . .
H64A H 0.6874 1.0789 0.4035 0.055 Uiso 1 1 calc R . .
C65 C 0.6823(4) 0.9378(6) 0.4211(3) 0.047(2) Uani 1 1 d . . .
H65A H 0.7251 0.9273 0.4261 0.056 Uiso 1 1 calc R . .
C66 C 0.6416(4) 0.8624(5) 0.4266(3) 0.037(2) Uani 1 1 d . . .
H66A H 0.6572 0.8011 0.4344 0.044 Uiso 1 1 calc R . .
C67 C 0.5367(3) 0.7526(5) 0.5010(3) 0.0229(17) Uani 1 1 d . . .
C68 C 0.5437(3) 0.8256(5) 0.5380(3) 0.0274(18) Uani 1 1 d . . .
H68A H 0.5480 0.8883 0.5256 0.033 Uiso 1 1 calc R . .
C69 C 0.5448(3) 0.8099(6) 0.5930(3) 0.037(2) Uani 1 1 d . . .
H69A H 0.5512 0.8607 0.6173 0.045 Uiso 1 1 calc R . .
C70 C 0.5361(4) 0.7176(6) 0.6114(3) 0.038(2) Uani 1 1 d . . .
H70A H 0.5351 0.7062 0.6483 0.046 Uiso 1 1 calc R . .
C71 C 0.5291(3) 0.6427(5) 0.5756(3) 0.035(2) Uani 1 1 d . . .
H71A H 0.5246 0.5803 0.5883 0.043 Uiso 1 1 calc R . .
C72 C 0.5287(3) 0.6595(5) 0.5201(3) 0.0291(19) Uani 1 1 d . . .
H72A H 0.5232 0.6085 0.4959 0.035 Uiso 1 1 calc R . .
C73 C 0.6850(7) 0.9472(8) -0.0171(5) 0.144(6) Uani 1 1 d . . .
H73A H 0.7058 0.9121 -0.0435 0.216 Uiso 1 1 calc R . .
H73B H 0.6460 0.9713 -0.0335 0.216 Uiso 1 1 calc R . .
H73C H 0.6775 0.9053 0.0124 0.216 Uiso 1 1 calc R . .
C74 C 0.7230(6) 1.0256(12) 0.0027(6) 0.142(6) Uani 1 1 d . . .
H74A H 0.7313 1.0657 -0.0279 0.171 Uiso 1 1 calc R . .
H74B H 0.7626 0.9999 0.0180 0.171 Uiso 1 1 calc R . .
C75 C 0.7375(7) 1.1582(10) 0.0642(6) 0.164(8) Uani 1 1 d . . .
H75A H 0.7474 1.2010 0.0352 0.197 Uiso 1 1 calc R . .
H75B H 0.7761 1.1300 0.0801 0.197 Uiso 1 1 calc R . .
C76 C 0.7082(7) 1.2129(8) 0.1053(5) 0.152(7) Uani 1 1 d . . .
H76B H 0.7361 1.2626 0.1195 0.227 Uiso 1 1 calc R . .
H76C H 0.6990 1.1707 0.1342 0.227 Uiso 1 1 calc R . .
H76D H 0.6703 1.2415 0.0894 0.227 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'
P P 0.1023 0.0942 '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'
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'
O O 0.0106 0.0060 '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 Se3 90.91(13) . . ?
N1 Y1 Se5 90.87(13) . . ?
Se3 Y1 Se5 174.47(3) . . ?
N1 Y1 Se4 139.37(12) . . ?
Se3 Y1 Se4 86.41(3) . . ?
Se5 Y1 Se4 95.63(3) . . ?
N1 Y1 Se2 66.37(12) . . ?
Se3 Y1 Se2 109.43(3) . . ?
Se5 Y1 Se2 76.07(3) . . ?
Se4 Y1 Se2 76.41(3) . . ?
N1 Y1 Se6 150.71(12) . . ?
Se3 Y1 Se6 90.16(4) . . ?
Se5 Y1 Se6 85.74(3) . . ?
Se4 Y1 Se6 69.90(2) . . ?
Se2 Y1 Se6 139.71(3) . . ?
N1 Y1 Se1 66.25(12) . . ?
Se3 Y1 Se1 74.94(3) . . ?
Se5 Y1 Se1 101.02(3) . . ?
Se4 Y1 Se1 149.40(3) . . ?
Se2 Y1 Se1 132.46(3) . . ?
Se6 Y1 Se1 85.84(3) . . ?
N1 Y1 P2 27.20(12) . . ?
Se3 Y1 P2 99.50(4) . . ?
Se5 Y1 P2 84.40(4) . . ?
Se4 Y1 P2 113.73(4) . . ?
Se2 Y1 P2 39.18(4) . . ?
Se6 Y1 P2 169.79(4) . . ?
Se1 Y1 P2 93.43(4) . . ?
N1 Y1 P1 27.13(12) . . ?
Se3 Y1 P1 83.17(4) . . ?
Se5 Y1 P1 96.09(4) . . ?
Se4 Y1 P1 162.15(4) . . ?
Se2 Y1 P1 93.44(4) . . ?
Se6 Y1 P1 124.41(4) . . ?
Se1 Y1 P1 39.12(4) . . ?
P2 Y1 P1 54.32(4) . . ?
C75 O1 C74 114.9(12) . . ?
P1 Se1 Y1 79.81(5) . . ?
P2 Se2 Y1 80.38(6) . . ?
P3 Se3 Y1 111.78(6) . . ?
P4 Se4 Y1 108.64(6) . . ?
P5 Se5 Y1 107.77(6) . . ?
P6 Se6 Y1 104.26(6) . . ?
N1 P1 C7 111.0(3) . . ?
N1 P1 C1 111.1(3) . . ?
C7 P1 C1 106.6(3) . . ?
N1 P1 Se1 103.5(2) . . ?
C7 P1 Se1 112.9(2) . . ?
C1 P1 Se1 111.8(3) . . ?
N1 P1 Y1 42.44(18) . . ?
C7 P1 Y1 126.4(2) . . ?
C1 P1 Y1 125.6(2) . . ?
Se1 P1 Y1 61.07(5) . . ?
N1 P2 C13 109.6(3) . . ?
N1 P2 C19 111.0(3) . . ?
C13 P2 C19 109.0(3) . . ?
N1 P2 Se2 102.98(19) . . ?
C13 P2 Se2 111.3(2) . . ?
C19 P2 Se2 112.9(2) . . ?
N1 P2 Y1 42.57(17) . . ?
C13 P2 Y1 122.1(2) . . ?
C19 P2 Y1 127.5(2) . . ?
Se2 P2 Y1 60.44(5) . . ?
N2 P3 C25 111.1(3) . . ?
N2 P3 C31 105.1(3) . . ?
C25 P3 C31 105.1(3) . . ?
N2 P3 Se3 119.0(2) . . ?
C25 P3 Se3 109.0(2) . . ?
C31 P3 Se3 106.4(2) . . ?
N2 P4 C43 105.2(3) . . ?
N2 P4 C37 111.8(3) . . ?
C43 P4 C37 102.0(3) . . ?
N2 P4 Se4 118.0(2) . . ?
C43 P4 Se4 113.4(2) . . ?
C37 P4 Se4 105.4(2) . . ?
N3 P5 C49 104.2(3) . . ?
N3 P5 C55 110.8(3) . . ?
C49 P5 C55 104.8(3) . . ?
N3 P5 Se5 118.9(2) . . ?
C49 P5 Se5 109.4(2) . . ?
C55 P5 Se5 107.9(2) . . ?
N3 P6 C61 106.4(3) . . ?
N3 P6 C67 109.1(3) . . ?
C61 P6 C67 104.0(3) . . ?
N3 P6 Se6 117.7(2) . . ?
C61 P6 Se6 109.6(2) . . ?
C67 P6 Se6 109.2(2) . . ?
P2 N1 P1 139.3(3) . . ?
P2 N1 Y1 110.2(2) . . ?
P1 N1 Y1 110.4(3) . . ?
P3 N2 P4 129.4(4) . . ?
P5 N3 P6 130.8(3) . . ?
C6 C1 C2 119.1(6) . . ?
C6 C1 P1 119.2(5) . . ?
C2 C1 P1 121.5(6) . . ?
C3 C2 C1 119.9(7) . . ?
C2 C3 C4 120.2(7) . . ?
C5 C4 C3 120.1(8) . . ?
C4 C5 C6 120.5(8) . . ?
C5 C6 C1 120.1(7) . . ?
C12 C7 C8 117.9(7) . . ?
C12 C7 P1 121.1(5) . . ?
C8 C7 P1 120.8(5) . . ?
C9 C8 C7 121.6(7) . . ?
C10 C9 C8 119.2(7) . . ?
C9 C10 C11 121.2(8) . . ?
C10 C11 C12 120.1(8) . . ?
C7 C12 C11 120.0(7) . . ?
C18 C13 C14 118.7(7) . . ?
C18 C13 P2 122.3(6) . . ?
C14 C13 P2 118.5(5) . . ?
C15 C14 C13 120.3(7) . . ?
C16 C15 C14 120.3(8) . . ?
C17 C16 C15 120.0(8) . . ?
C16 C17 C18 120.6(7) . . ?
C17 C18 C13 120.1(7) . . ?
C24 C19 C20 119.8(7) . . ?
C24 C19 P2 116.9(5) . . ?
C20 C19 P2 123.3(6) . . ?
C21 C20 C19 118.9(7) . . ?
C22 C21 C20 119.9(7) . . ?
C21 C22 C23 121.5(8) . . ?
C22 C23 C24 118.4(7) . . ?
C19 C24 C23 121.4(7) . . ?
C30 C25 C26 118.5(7) . . ?
C30 C25 P3 121.9(6) . . ?
C26 C25 P3 119.3(6) . . ?
C27 C26 C25 121.2(7) . . ?
C28 C27 C26 119.5(7) . . ?
C27 C28 C29 120.9(8) . . ?
C28 C29 C30 119.1(8) . . ?
C25 C30 C29 120.8(7) . . ?
C32 C31 C36 118.9(7) . . ?
C32 C31 P3 120.9(6) . . ?
C36 C31 P3 120.2(6) . . ?
C33 C32 C31 121.0(8) . . ?
C34 C33 C32 120.1(8) . . ?
C35 C34 C33 119.9(8) . . ?
C34 C35 C36 120.9(8) . . ?
C35 C36 C31 119.2(8) . . ?
C42 C37 C38 117.4(7) . . ?
C42 C37 P4 120.5(6) . . ?
C38 C37 P4 122.1(6) . . ?
C39 C38 C37 121.1(7) . . ?
C40 C39 C38 121.0(8) . . ?
C39 C40 C41 119.0(9) . . ?
C40 C41 C42 122.0(9) . . ?
C37 C42 C41 119.4(9) . . ?
C44 C43 C48 119.8(7) . . ?
C44 C43 P4 120.9(6) . . ?
C48 C43 P4 118.9(6) . . ?
C43 C44 C45 119.8(7) . . ?
C46 C45 C44 120.4(8) . . ?
C45 C46 C47 119.7(8) . . ?
C48 C47 C46 120.1(7) . . ?
C47 C48 C43 120.3(7) . . ?
C50 C49 C54 118.9(7) . . ?
C50 C49 P5 121.3(5) . . ?
C54 C49 P5 119.8(6) . . ?
C49 C50 C51 120.6(7) . . ?
C52 C51 C50 119.5(7) . . ?
C53 C52 C51 120.3(7) . . ?
C52 C53 C54 120.4(7) . . ?
C53 C54 C49 120.2(7) . . ?
C60 C55 C56 117.5(6) . . ?
C60 C55 P5 119.9(5) . . ?
C56 C55 P5 122.1(5) . . ?
C55 C56 C57 120.0(6) . . ?
C58 C57 C56 121.1(7) . . ?
C57 C58 C59 119.5(7) . . ?
C60 C59 C58 119.1(7) . . ?
C59 C60 C55 122.7(7) . . ?
C66 C61 C62 117.9(7) . . ?
C66 C61 P6 120.1(6) . . ?
C62 C61 P6 122.0(6) . . ?
C63 C62 C61 120.4(7) . . ?
C64 C63 C62 121.1(8) . . ?
C63 C64 C65 119.5(8) . . ?
C64 C65 C66 120.4(8) . . ?
C65 C66 C61 120.6(7) . . ?
C68 C67 C72 118.0(6) . . ?
C68 C67 P6 120.3(5) . . ?
C72 C67 P6 120.9(5) . . ?
C67 C68 C69 122.4(7) . . ?
C68 C69 C70 119.0(7) . . ?
C71 C70 C69 120.2(7) . . ?
C70 C71 C72 120.3(7) . . ?
C71 C72 C67 120.1(6) . . ?
C73 C74 O1 116.4(13) . . ?
O1 C75 C76 110.2(14) . . ?
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 2.409(5) . ?
Y1 Se3 2.8798(13) . ?
Y1 Se5 2.8909(13) . ?
Y1 Se4 2.9328(11) . ?
Y1 Se2 2.9479(12) . ?
Y1 Se6 2.9516(13) . ?
Y1 Se1 2.9749(11) . ?
Y1 P2 3.342(2) . ?
Y1 P1 3.3455(19) . ?
O1 C75 1.383(12) . ?
O1 C74 1.454(15) . ?
Se1 P1 2.145(2) . ?
Se2 P2 2.1411(19) . ?
Se3 P3 2.1643(19) . ?
Se4 P4 2.170(2) . ?
Se5 P5 2.1669(19) . ?
Se6 P6 2.1670(19) . ?
P1 N1 1.628(5) . ?
P1 C7 1.799(7) . ?
P1 C1 1.804(7) . ?
P2 N1 1.628(5) . ?
P2 C13 1.803(7) . ?
P2 C19 1.824(7) . ?
P3 N2 1.594(5) . ?
P3 C25 1.819(7) . ?
P3 C31 1.820(7) . ?
P4 N2 1.597(5) . ?
P4 C43 1.801(7) . ?
P4 C37 1.823(7) . ?
P5 N3 1.591(5) . ?
P5 C49 1.808(7) . ?
P5 C55 1.812(7) . ?
P6 N3 1.592(5) . ?
P6 C61 1.790(7) . ?
P6 C67 1.814(7) . ?
C1 C6 1.389(9) . ?
C1 C2 1.395(8) . ?
C2 C3 1.372(9) . ?
C3 C4 1.381(10) . ?
C4 C5 1.367(9) . ?
C5 C6 1.372(9) . ?
C7 C12 1.395(8) . ?
C7 C8 1.406(9) . ?
C8 C9 1.380(9) . ?
C9 C10 1.365(9) . ?
C10 C11 1.373(10) . ?
C11 C12 1.396(10) . ?
C13 C18 1.388(8) . ?
C13 C14 1.391(9) . ?
C14 C15 1.377(9) . ?
C15 C16 1.375(10) . ?
C16 C17 1.362(10) . ?
C17 C18 1.382(9) . ?
C19 C24 1.371(8) . ?
C19 C20 1.397(9) . ?
C20 C21 1.394(9) . ?
C21 C22 1.372(9) . ?
C22 C23 1.376(9) . ?
C23 C24 1.385(9) . ?
C25 C30 1.385(8) . ?
C25 C26 1.387(9) . ?
C26 C27 1.381(9) . ?
C27 C28 1.369(9) . ?
C28 C29 1.387(10) . ?
C29 C30 1.391(10) . ?
C31 C32 1.376(9) . ?
C31 C36 1.400(9) . ?
C32 C33 1.375(9) . ?
C33 C34 1.374(10) . ?
C34 C35 1.364(11) . ?
C35 C36 1.387(9) . ?
C37 C42 1.379(9) . ?
C37 C38 1.379(9) . ?
C38 C39 1.376(9) . ?
C39 C40 1.338(10) . ?
C40 C41 1.339(11) . ?
C41 C42 1.390(11) . ?
C43 C44 1.369(8) . ?
C43 C48 1.387(9) . ?
C44 C45 1.391(9) . ?
C45 C46 1.373(10) . ?
C46 C47 1.379(9) . ?
C47 C48 1.375(9) . ?
C49 C50 1.379(9) . ?
C49 C54 1.391(8) . ?
C50 C51 1.401(8) . ?
C51 C52 1.376(9) . ?
C52 C53 1.367(9) . ?
C53 C54 1.388(9) . ?
C55 C60 1.381(8) . ?
C55 C56 1.391(8) . ?
C56 C57 1.392(8) . ?
C57 C58 1.364(9) . ?
C58 C59 1.384(9) . ?
C59 C60 1.373(8) . ?
C61 C66 1.384(9) . ?
C61 C62 1.390(9) . ?
C62 C63 1.381(9) . ?
C63 C64 1.349(10) . ?
C64 C65 1.377(10) . ?
C65 C66 1.381(9) . ?
C67 C68 1.367(8) . ?
C67 C72 1.394(8) . ?
C68 C69 1.376(8) . ?
C69 C70 1.380(9) . ?
C70 C71 1.366(9) . ?
C71 C72 1.391(8) . ?
C73 C74 1.423(15) . ?
C75 C76 1.460(18) . ?
_journal_paper_doi 10.1021/ic990984x
