#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101870.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_8101870
loop_
_publ_author_name
'Spannenberg, A.'
'Müller, B.'
'Rosenthal, U.'
_publ_section_title
;
Crystal structure of tris[(diphenylphosphino)methylene)
diphenylphosphoranylmethyl]yttrium diethyl ether monosolvate, 
[Y{P(C₆H₅)₂CHP(C₆H₅)₂CH₂}₃] · (C₂H₅)₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              581
_journal_page_last               584
_journal_volume                  220
_journal_year                    2005
_chemical_formula_structural     'Y(C26H23P2)3 &#x00B7; C2H5O'
_chemical_formula_sum            'C82 H79 O P6 Y'
_chemical_formula_weight         1355.18
_chemical_name_systematic
; 
tris[{((diphenylphosphino)methylene)diphenylphosphoranyl}methyl]yttrium 
ethyl ether monosolvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 100.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.392(5)
_cell_length_b                   12.632(2)
_cell_length_c                   23.709(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     7172(3)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi, laser scanned imaging plate'
_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  0.1190
_diffrn_reflns_av_sigmaI/netI    0.2600
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20771
_diffrn_reflns_theta_full        24.23
_diffrn_reflns_theta_max         24.23
_diffrn_reflns_theta_min         1.79
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         10974
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.762
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0273P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                4173
_reflns_number_total             10974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1650.cff
_cod_data_source_block           ks371m
_cod_original_cell_volume        7172(2)
_cod_original_sg_symbol_H-M      P12/c1
_cod_database_code               8101870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.24590(2) 0.49686(6) 0.05612(3) 0.03471(17) Uani 1 4 g d . C .
P1 P 0.14288(6) 0.58852(13) -0.06300(7) 0.0305(4) Uani 1 4 g d . C .
P2 P 0.27668(7) 0.72171(15) 0.14573(8) 0.0442(5) Uani 1 4 g d . C .
P3 P 0.29107(7) 0.23958(15) 0.00761(7) 0.0442(5) Uani 1 4 g d . . .
P4 P 0.12381(6) 0.44983(12) 0.03294(7) 0.0307(4) Uani 1 4 g d . C .
P5 P 0.34708(6) 0.63196(16) 0.06774(8) 0.0494(5) Uani 1 4 g d . . .
P6 P 0.26909(7) 0.29630(15) 0.12258(8) 0.0430(5) Uani 1 4 g d . . .
C1 C 0.2027(2) 0.6289(5) -0.0154(2) 0.0391(17) Uani 1 4 g d . . .
H1A H 0.1932 0.6922 0.0055 0.047 Uiso 1 4 g calc R C .
H1B H 0.2309 0.6509 -0.0381 0.047 Uiso 1 4 g calc R . .
C2 C 0.2548(2) 0.5905(4) 0.1495(2) 0.0372(17) Uani 1 4 g d . . .
H2A H 0.2182 0.5895 0.1619 0.045 Uiso 1 4 g calc R C .
H2B H 0.2819 0.5523 0.1789 0.045 Uiso 1 4 g calc R . .
C3 C 0.2703(2) 0.3690(5) -0.0121(3) 0.0468(18) Uani 1 4 g d . C .
H3A H 0.2376 0.3635 -0.0439 0.056 Uiso 1 4 g calc R . .
H3B H 0.3008 0.4011 -0.0286 0.056 Uiso 1 4 g calc R . .
C4 C 0.0989(2) 0.5226(4) -0.0278(2) 0.0326(16) Uani 1 4 g d . . .
H4 H 0.0598 0.5260 -0.0420 0.039 Uiso 1 4 g calc R C .
C5 C 0.3318(2) 0.7311(5) 0.1113(3) 0.055(2) Uani 1 4 g d . C .
H5 H 0.3545 0.7927 0.1165 0.066 Uiso 1 4 g calc R . .
C6 C 0.2720(2) 0.2026(5) 0.0706(2) 0.0464(18) Uani 1 4 g d . C .
H6 H 0.2631 0.1308 0.0768 0.056 Uiso 1 4 g calc R . .
C7 C 0.2996(3) 0.7909(6) 0.2138(3) 0.0458(19) Uani 1 4 g d . . .
C8 C 0.3400(3) 0.7429(7) 0.2540(4) 0.076(3) Uani 1 4 g d . C .
H8 H 0.3530 0.6744 0.2465 0.091 Uiso 1 4 g calc R . .
C9 C 0.3615(4) 0.7922(9) 0.3043(4) 0.092(3) Uani 1 4 g d . . .
H9 H 0.3898 0.7588 0.3315 0.111 Uiso 1 4 g calc R C .
C10 C 0.3423(5) 0.8895(10) 0.3155(4) 0.100(4) Uani 1 4 g d . C .
H10 H 0.3568 0.9230 0.3511 0.121 Uiso 1 4 g calc R . .
C11 C 0.3020(4) 0.9406(8) 0.2760(5) 0.091(3) Uani 1 4 g d . . .
H11 H 0.2897 1.0096 0.2837 0.109 Uiso 1 4 g calc R C .
C12 C 0.2795(3) 0.8896(7) 0.2247(3) 0.071(2) Uani 1 4 g d . C .
H12 H 0.2508 0.9223 0.1976 0.085 Uiso 1 4 g calc R . .
C13A C 0.3592(3) 0.7041(6) 0.0018(2) 0.044(2) Uiso 0.741(8) 4 g d PG C 1
C14A C 0.3537(3) 0.6466(5) -0.0490(3) 0.053(3) Uiso 0.741(8) 4 g d PG C 1
H14A H 0.3439 0.5738 -0.0495 0.064 Uiso 0.741(8) 4 g calc PR C 1
C15A C 0.3626(3) 0.6957(6) -0.0990(2) 0.070(4) Uiso 0.741(8) 4 g d PG C 1
H15A H 0.3588 0.6564 -0.1337 0.083 Uiso 0.741(8) 4 g calc PR C 1
C16A C 0.3769(3) 0.8023(6) -0.0982(2) 0.079(4) Uiso 0.741(8) 4 g d PG C 1
H16A H 0.3829 0.8358 -0.1323 0.095 Uiso 0.741(8) 4 g calc PR C 1
C17A C 0.3824(3) 0.8597(4) -0.0474(3) 0.088(4) Uiso 0.741(8) 4 g d PG C 1
H17A H 0.3921 0.9326 -0.0469 0.106 Uiso 0.741(8) 4 g calc PR C 1
C18A C 0.3735(3) 0.8107(6) 0.0026(2) 0.064(3) Uiso 0.741(8) 4 g d PG C 1
H18A H 0.3772 0.8499 0.0372 0.077 Uiso 0.741(8) 4 g calc PR C 1
C13B C 0.3579(7) 0.6502(18) -0.0049(6) 0.044(2) Uiso 0.259(8) 4 g d PG C 2
C14B C 0.3613(7) 0.5738(14) -0.0464(9) 0.060(9) Uiso 0.259(8) 4 g d PG C 2
H14B H 0.3632 0.5010 -0.0362 0.072 Uiso 0.259(8) 4 g calc PR C 2
C15B C 0.3618(8) 0.6041(16) -0.1026(8) 0.094(12) Uiso 0.259(8) 4 g d PG C 2
H15B H 0.3641 0.5519 -0.1309 0.113 Uiso 0.259(8) 4 g calc PR C 2
C16B C 0.3589(8) 0.7106(18) -0.1175(7) 0.082(13) Uiso 0.259(8) 4 g d PG C 2
H16B H 0.3593 0.7313 -0.1559 0.099 Uiso 0.259(8) 4 g calc PR C 2
C17B C 0.3555(8) 0.7870(14) -0.0760(9) 0.088(4) Uiso 0.259(8) 4 g d PG C 2
H17B H 0.3536 0.8598 -0.0862 0.106 Uiso 0.259(8) 4 g calc PR C 2
C18B C 0.3550(8) 0.7568(16) -0.0198(8) 0.064(9) Uiso 0.259(8) 4 g d PG C 2
H18B H 0.3527 0.8089 0.0085 0.077 Uiso 0.259(8) 4 g calc PR C 2
C19 C 0.4196(2) 0.5860(6) 0.0964(3) 0.055(2) Uani 1 4 g d . C .
C20 C 0.4489(3) 0.6254(7) 0.1467(4) 0.076(2) Uani 1 4 g d . . .
H20 H 0.4317 0.6767 0.1669 0.091 Uiso 1 4 g calc R C .
C21 C 0.5035(4) 0.5930(9) 0.1697(4) 0.108(4) Uani 1 4 g d . C .
H21 H 0.5232 0.6213 0.2049 0.129 Uiso 1 4 g calc R . .
C22 C 0.5271(4) 0.5210(12) 0.1404(5) 0.144(5) Uani 1 4 g d . . .
H22 H 0.5639 0.4971 0.1557 0.173 Uiso 1 4 g calc R C .
C23 C 0.4999(4) 0.4811(10) 0.0896(5) 0.144(5) Uani 1 4 g d . C .
H23 H 0.5179 0.4313 0.0692 0.173 Uiso 1 4 g calc R . .
C24 C 0.4455(3) 0.5135(8) 0.0675(4) 0.104(3) Uani 1 4 g d . . .
H24 H 0.4263 0.4850 0.0322 0.125 Uiso 1 4 g calc R C .
C25A C 0.3670(2) 0.2510(9) 0.0087(4) 0.037(3) Uiso 0.608(15) 4 g d PG D 1
C26A C 0.3862(3) 0.2798(9) -0.0407(3) 0.062(4) Uiso 0.608(15) 4 g d PG D 1
H26A H 0.3604 0.2954 -0.0750 0.074 Uiso 0.608(15) 4 g calc PR D 1
C27A C 0.4432(3) 0.2856(9) -0.0399(3) 0.068(4) Uiso 0.608(15) 4 g d PG D 1
H27A H 0.4564 0.3053 -0.0737 0.081 Uiso 0.608(15) 4 g calc PR D 1
C28A C 0.4811(2) 0.2627(10) 0.0102(4) 0.063(4) Uiso 0.608(15) 4 g d PG D 1
H28A H 0.5201 0.2667 0.0108 0.076 Uiso 0.608(15) 4 g calc PR D 1
C29A C 0.4619(3) 0.2340(10) 0.0596(3) 0.072(4) Uiso 0.608(15) 4 g d PG D 1
H29A H 0.4877 0.2184 0.0939 0.086 Uiso 0.608(15) 4 g calc PR D 1
C30A C 0.4048(3) 0.2282(9) 0.0589(3) 0.050(4) Uiso 0.608(15) 4 g d PG D 1
H30A H 0.3917 0.2085 0.0926 0.060 Uiso 0.608(15) 4 g calc PR D 1
C25B C 0.3645(4) 0.2110(13) 0.0076(5) 0.043(6) Uiso 0.392(15) 4 g d PG D 2
C26B C 0.3871(5) 0.2363(13) -0.0403(4) 0.044(6) Uiso 0.392(15) 4 g d PG D 2
H26B H 0.3636 0.2621 -0.0741 0.053 Uiso 0.392(15) 4 g calc PR D 2
C27B C 0.4440(5) 0.2240(14) -0.0386(4) 0.055(6) Uiso 0.392(15) 4 g d PG D 2
H27B H 0.4594 0.2413 -0.0713 0.066 Uiso 0.392(15) 4 g calc PR D 2
C28B C 0.4783(4) 0.1863(16) 0.0109(6) 0.076(7) Uiso 0.392(15) 4 g d PG D 2
H28B H 0.5172 0.1779 0.0120 0.091 Uiso 0.392(15) 4 g calc PR D 2
C29B C 0.4557(5) 0.1609(16) 0.0588(5) 0.087(8) Uiso 0.392(15) 4 g d PG D 2
H29B H 0.4792 0.1352 0.0926 0.105 Uiso 0.392(15) 4 g calc PR D 2
C30B C 0.3988(5) 0.1733(14) 0.0571(5) 0.053(6) Uiso 0.392(15) 4 g d PG D 2
H30B H 0.3834 0.1559 0.0898 0.064 Uiso 0.392(15) 4 g calc PR D 2
C31 C 0.3322(3) 0.2866(6) 0.1793(3) 0.0459(18) Uani 1 4 g d . C .
C32 C 0.3693(3) 0.3692(6) 0.1896(3) 0.067(2) Uani 1 4 g d . . .
H32 H 0.3614 0.4335 0.1688 0.080 Uiso 1 4 g calc R C .
C33 C 0.4188(3) 0.3595(8) 0.2306(4) 0.092(3) Uani 1 4 g d . C .
H33 H 0.4441 0.4172 0.2387 0.110 Uiso 1 4 g calc R . .
C34 C 0.4298(3) 0.2647(9) 0.2588(4) 0.090(3) Uani 1 4 g d . . .
H34 H 0.4633 0.2572 0.2865 0.109 Uiso 1 4 g calc R C .
C35 C 0.3944(3) 0.1819(7) 0.2482(3) 0.079(3) Uani 1 4 g d . C .
H35 H 0.4029 0.1168 0.2680 0.094 Uiso 1 4 g calc R . .
C36 C 0.3460(3) 0.1934(6) 0.2085(3) 0.063(2) Uani 1 4 g d . . .
H36 H 0.3212 0.1350 0.2009 0.076 Uiso 1 4 g calc R C .
C37 C 0.2642(3) 0.1419(6) -0.0461(3) 0.0455(19) Uani 1 4 g d . D .
C38 C 0.2745(3) 0.0364(7) -0.0358(3) 0.063(2) Uani 1 4 g d . . .
H38 H 0.2981 0.0156 -0.0009 0.076 Uiso 1 4 g calc R D .
C39 C 0.2517(4) -0.0411(7) -0.0747(4) 0.081(3) Uani 1 4 g d . D .
H39 H 0.2593 -0.1139 -0.0666 0.097 Uiso 1 4 g calc R . .
C40 C 0.2181(3) -0.0108(9) -0.1247(4) 0.084(3) Uani 1 4 g d . . .
H40 H 0.2025 -0.0627 -0.1521 0.101 Uiso 1 4 g calc R D .
C41 C 0.2072(3) 0.0922(10) -0.1356(4) 0.098(3) Uani 1 4 g d . D .
H41 H 0.1831 0.1121 -0.1703 0.117 Uiso 1 4 g calc R . .
C42 C 0.2299(3) 0.1691(7) -0.0975(4) 0.080(3) Uani 1 4 g d . . .
H42 H 0.2222 0.2415 -0.1065 0.096 Uiso 1 4 g calc R D .
C43 C 0.2175(2) 0.2482(5) 0.1637(3) 0.0391(17) Uani 1 4 g d . C .
C44 C 0.2179(3) 0.2827(6) 0.2189(3) 0.058(2) Uani 1 4 g d . . .
H44 H 0.2467 0.3291 0.2369 0.069 Uiso 1 4 g calc R C .
C45 C 0.1771(3) 0.2509(6) 0.2484(3) 0.059(2) Uani 1 4 g d . C .
H45 H 0.1780 0.2759 0.2864 0.071 Uiso 1 4 g calc R . .
C46 C 0.1354(3) 0.1836(6) 0.2237(3) 0.062(2) Uani 1 4 g d . . .
H46 H 0.1074 0.1619 0.2441 0.075 Uiso 1 4 g calc R C .
C47 C 0.1348(3) 0.1480(6) 0.1688(3) 0.065(2) Uani 1 4 g d . C .
H47 H 0.1066 0.0999 0.1515 0.078 Uiso 1 4 g calc R . .
C48 C 0.1750(3) 0.1814(5) 0.1382(3) 0.0481(19) Uani 1 4 g d . . .
H48 H 0.1733 0.1583 0.0998 0.058 Uiso 1 4 g calc R C .
C49 C 0.08971(19) 0.4965(5) 0.0912(2) 0.0287(14) Uani 1 4 g d . . .
C50 C 0.1043(2) 0.4521(5) 0.1454(3) 0.0415(18) Uani 1 4 g d . C .
H50 H 0.1304 0.3955 0.1518 0.050 Uiso 1 4 g calc R . .
C51 C 0.0807(3) 0.4904(6) 0.1910(3) 0.0520(18) Uani 1 4 g d . . .
H51 H 0.0906 0.4601 0.2282 0.062 Uiso 1 4 g calc R C .
C52 C 0.0431(3) 0.5722(6) 0.1811(3) 0.054(2) Uani 1 4 g d . C .
H52 H 0.0277 0.5993 0.2120 0.065 Uiso 1 4 g calc R . .
C53 C 0.0275(2) 0.6154(6) 0.1276(3) 0.052(2) Uani 1 4 g d . . .
H53 H 0.0005 0.6705 0.1213 0.063 Uiso 1 4 g calc R C .
C54 C 0.0513(2) 0.5786(5) 0.0825(3) 0.0401(17) Uani 1 4 g d . C .
H54 H 0.0412 0.6098 0.0455 0.048 Uiso 1 4 g calc R . .
C55 C 0.0935(2) 0.3190(4) 0.0176(2) 0.0285(15) Uani 1 4 g d . . .
C56 C 0.1143(2) 0.2532(5) -0.0203(3) 0.0430(18) Uani 1 4 g d . C .
H56 H 0.1471 0.2740 -0.0336 0.052 Uiso 1 4 g calc R . .
C57 C 0.0892(3) 0.1589(5) -0.0394(3) 0.056(2) Uani 1 4 g d . . .
H57 H 0.1049 0.1152 -0.0648 0.068 Uiso 1 4 g calc R C .
C58 C 0.0406(3) 0.1276(5) -0.0211(3) 0.055(2) Uani 1 4 g d . C .
H58 H 0.0222 0.0636 -0.0346 0.066 Uiso 1 4 g calc R . .
C59 C 0.0201(2) 0.1905(5) 0.0163(3) 0.0461(18) Uani 1 4 g d . . .
H59 H -0.0128 0.1692 0.0293 0.055 Uiso 1 4 g calc R C .
C60 C 0.0454(2) 0.2840(5) 0.0362(3) 0.0389(17) Uani 1 4 g d . C .
H60 H 0.0301 0.3255 0.0628 0.047 Uiso 1 4 g calc R . .
C61 C 0.1020(2) 0.6926(5) -0.1038(2) 0.0286(15) Uani 1 4 g d . . .
C62 C 0.0534(2) 0.6660(5) -0.1426(3) 0.0427(18) Uani 1 4 g d . C .
H62 H 0.0432 0.5937 -0.1490 0.051 Uiso 1 4 g calc R . .
C63 C 0.0202(2) 0.7445(7) -0.1718(3) 0.054(2) Uani 1 4 g d . . .
H63 H -0.0133 0.7260 -0.1975 0.064 Uiso 1 4 g calc R C .
C64 C 0.0350(3) 0.8483(6) -0.1640(3) 0.058(2) Uani 1 4 g d . C .
H64 H 0.0123 0.9022 -0.1844 0.069 Uiso 1 4 g calc R . .
C65 C 0.0832(3) 0.8738(6) -0.1261(3) 0.059(2) Uani 1 4 g d . . .
H65 H 0.0939 0.9460 -0.1205 0.071 Uiso 1 4 g calc R C .
C66 C 0.1160(2) 0.7969(6) -0.0963(3) 0.0450(18) Uani 1 4 g d . C .
H66 H 0.1489 0.8163 -0.0701 0.054 Uiso 1 4 g calc R . .
C67 C 0.1665(2) 0.5111(6) -0.1195(2) 0.0408(16) Uani 1 4 g d . . .
C68 C 0.2141(3) 0.5362(6) -0.1411(3) 0.061(2) Uani 1 4 g d . C .
H68 H 0.2356 0.5966 -0.1270 0.073 Uiso 1 4 g calc R . .
C69 C 0.2302(4) 0.4735(8) -0.1830(4) 0.090(3) Uani 1 4 g d . . .
H69 H 0.2632 0.4902 -0.1968 0.108 Uiso 1 4 g calc R C .
C70 C 0.1990(5) 0.3882(9) -0.2046(4) 0.093(4) Uani 1 4 g d . C .
H70 H 0.2103 0.3459 -0.2335 0.112 Uiso 1 4 g calc R . .
C71 C 0.1517(4) 0.3633(7) -0.1851(3) 0.082(3) Uani 1 4 g d . . .
H71 H 0.1299 0.3040 -0.2005 0.098 Uiso 1 4 g calc R C .
C72 C 0.1353(3) 0.4251(6) -0.1424(3) 0.057(2) Uani 1 4 g d . C .
H72 H 0.1021 0.4076 -0.1290 0.069 Uiso 1 4 g calc R . .
C73 C 0.2155(2) 0.7979(5) 0.1120(3) 0.0401(17) Uani 1 4 g d . . .
C74 C 0.1621(3) 0.7733(6) 0.1212(3) 0.064(2) Uani 1 4 g d . C .
H74 H 0.1565 0.7166 0.1458 0.077 Uiso 1 4 g calc R . .
C75 C 0.1178(3) 0.8331(7) 0.0938(4) 0.076(3) Uani 1 4 g d . . .
H75 H 0.0812 0.8169 0.0995 0.091 Uiso 1 4 g calc R C .
C76 C 0.1254(3) 0.9152(6) 0.0586(4) 0.072(2) Uani 1 4 g d . C .
H76 H 0.0942 0.9562 0.0407 0.087 Uiso 1 4 g calc R . .
C77 C 0.1768(3) 0.9386(5) 0.0489(3) 0.061(2) Uani 1 4 g d . . .
H77 H 0.1821 0.9952 0.0241 0.074 Uiso 1 4 g calc R C .
C78 C 0.2216(3) 0.8786(6) 0.0758(3) 0.0517(19) Uani 1 4 g d . C .
H78 H 0.2578 0.8942 0.0687 0.062 Uiso 1 4 g calc R . .
O1 O 0.0000 0.9081(12) 0.2500 0.252(6) Uiso 1 2 e d SD . .
O2 O 0.5000 0.9551(15) 0.2500 0.311(8) Uiso 1 2 f d SD . .
C79A C 0.0372(4) 0.8762(13) 0.2136(6) 0.110(6) Uiso 0.50 4 g d PD A 1
H79A H 0.0224 0.8990 0.1737 0.132 Uiso 0.50 4 g calc PR A 1
H79B H 0.0406 0.7981 0.2139 0.132 Uiso 0.50 4 g calc PR A 1
C80A C 0.0939(4) 0.925(2) 0.2344(11) 0.251(9) Uiso 0.50 4 g d PD A 1
H80A H 0.1192 0.9048 0.2086 0.377 Uiso 0.50 4 g calc PR A 1
H80B H 0.1091 0.9003 0.2733 0.377 Uiso 0.50 4 g calc PR A 1
H80C H 0.0904 1.0025 0.2346 0.377 Uiso 0.50 4 g calc PR A 1
C79B C 0.0519(4) 0.8576(13) 0.2718(6) 0.121(7) Uiso 0.50 4 g d PD A 2
H79C H 0.0457 0.7814 0.2780 0.145 Uiso 0.50 4 g calc PR A 2
H79D H 0.0691 0.8893 0.3092 0.145 Uiso 0.50 4 g calc PR A 2
C80B C 0.0907(5) 0.871(2) 0.2296(10) 0.251(9) Uiso 0.50 4 g d PD A 2
H80D H 0.1277 0.8434 0.2466 0.377 Uiso 0.50 4 g calc PR A 2
H80E H 0.0935 0.9459 0.2204 0.377 Uiso 0.50 4 g calc PR A 2
H80F H 0.0759 0.8313 0.1944 0.377 Uiso 0.50 4 g calc PR A 2
C81A C 0.4650(9) 0.934(4) 0.1958(4) 0.328(13) Uiso 0.50 4 g d PD B 1
H81A H 0.4304 0.9766 0.1919 0.394 Uiso 0.50 4 g calc PR B 1
H81B H 0.4544 0.8583 0.1933 0.394 Uiso 0.50 4 g calc PR B 1
C82A C 0.4955(14) 0.962(3) 0.1480(2) 0.273(19) Uiso 0.50 4 g d PD B 1
H82A H 0.4710 0.9485 0.1108 0.410 Uiso 0.50 4 g calc PR B 1
H82B H 0.5291 0.9176 0.1513 0.410 Uiso 0.50 4 g calc PR B 1
H82C H 0.5062 1.0364 0.1509 0.410 Uiso 0.50 4 g calc PR B 1
C81B C 0.4911(15) 0.900(2) 0.1965(6) 0.328(13) Uiso 0.50 4 g d PD B 2
H81C H 0.4715 0.8326 0.2000 0.394 Uiso 0.50 4 g calc PR B 2
H81D H 0.5275 0.8837 0.1858 0.394 Uiso 0.50 4 g calc PR B 2
C82B C 0.4566(12) 0.968(3) 0.1505(4) 0.239(15) Uiso 0.50 4 g d PD B 2
H82D H 0.4557 0.9353 0.1128 0.358 Uiso 0.50 4 g calc PR B 2
H82E H 0.4733 1.0386 0.1511 0.358 Uiso 0.50 4 g calc PR B 2
H82F H 0.4185 0.9737 0.1577 0.358 Uiso 0.50 4 g calc PR B 2
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'
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'
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
C3 Y1 C1 96.80(19) . . ?
C3 Y1 C2 156.35(18) . . ?
C1 Y1 C2 104.14(19) . . ?
C3 Y1 P5 97.95(15) . . ?
C1 Y1 P5 85.07(13) . . ?
C2 Y1 P5 73.38(13) . . ?
C3 Y1 P6 75.05(14) . . ?
C1 Y1 P6 162.05(13) . . ?
C2 Y1 P6 87.57(14) . . ?
P5 Y1 P6 111.63(5) . . ?
C3 Y1 P4 96.17(14) . . ?
C1 Y1 P4 74.17(12) . . ?
C2 Y1 P4 99.99(13) . . ?
P5 Y1 P4 156.10(5) . . ?
P6 Y1 P4 90.60(5) . . ?
C4 P1 C1 110.8(3) . . ?
C4 P1 C61 106.4(3) . . ?
C1 P1 C61 116.1(3) . . ?
C4 P1 C67 114.4(3) . . ?
C1 P1 C67 106.7(3) . . ?
C61 P1 C67 102.4(3) . . ?
C5 P2 C2 111.5(3) . . ?
C5 P2 C73 114.0(3) . . ?
C2 P2 C73 106.8(3) . . ?
C5 P2 C7 104.7(3) . . ?
C2 P2 C7 116.9(3) . . ?
C73 P2 C7 102.8(3) . . ?
C6 P3 C3 112.1(3) . . ?
C6 P3 C37 107.9(3) . . ?
C3 P3 C37 113.8(3) . . ?
C6 P3 C25B 112.1(5) . . ?
C3 P3 C25B 114.7(5) . . ?
C37 P3 C25B 95.1(5) . . ?
C6 P3 C25A 116.5(3) . . ?
C3 P3 C25A 99.7(4) . . ?
C37 P3 C25A 106.9(4) . . ?
C25B P3 C25A 15.9(5) . . ?
C4 P4 C55 104.7(3) . . ?
C4 P4 C49 108.7(3) . . ?
C55 P4 C49 102.5(3) . . ?
C4 P4 Y1 103.21(17) . . ?
C55 P4 Y1 124.82(17) . . ?
C49 P4 Y1 112.08(16) . . ?
C5 P5 C13B 124.9(7) . . ?
C5 P5 C19 108.0(3) . . ?
C13B P5 C19 95.0(6) . . ?
C5 P5 C13A 103.6(3) . . ?
C13B P5 C13A 21.7(7) . . ?
C19 P5 C13A 99.5(3) . . ?
C5 P5 Y1 101.78(19) . . ?
C13B P5 Y1 104.7(6) . . ?
C19 P5 Y1 124.7(2) . . ?
C13A P5 Y1 117.4(2) . . ?
C6 P6 C43 106.2(3) . . ?
C6 P6 C31 109.5(3) . . ?
C43 P6 C31 98.8(3) . . ?
C6 P6 Y1 103.6(2) . . ?
C43 P6 Y1 118.8(2) . . ?
C31 P6 Y1 119.3(2) . . ?
P1 C1 Y1 116.3(3) . . ?
P2 C2 Y1 112.4(3) . . ?
P3 C3 Y1 122.5(3) . . ?
P1 C4 P4 121.3(3) . . ?
P2 C5 P5 121.4(4) . . ?
P3 C6 P6 119.5(4) . . ?
C8 C7 C12 120.2(7) . . ?
C8 C7 P2 117.3(7) . . ?
C12 C7 P2 122.5(6) . . ?
C9 C8 C7 120.7(9) . . ?
C10 C9 C8 119.7(10) . . ?
C9 C10 C11 121.2(10) . . ?
C10 C11 C12 119.1(10) . . ?
C7 C12 C11 119.0(8) . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A P5 117.5(4) . . ?
C18A C13A P5 122.5(4) . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B P5 128.6(12) . . ?
C18B C13B P5 110.8(12) . . ?
C13B C14B C15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C20 C19 C24 117.8(7) . . ?
C20 C19 P5 120.6(6) . . ?
C24 C19 P5 121.5(6) . . ?
C19 C20 C21 122.4(8) . . ?
C22 C21 C20 117.9(10) . . ?
C21 C22 C23 121.8(11) . . ?
C22 C23 C24 119.6(11) . . ?
C19 C24 C23 120.4(9) . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A P3 120.4(5) . . ?
C30A C25A P3 119.6(5) . . ?
C27A C26A C25A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C26B C25B C30B 120.0 . . ?
C26B C25B P3 119.7(7) . . ?
C30B C25B P3 120.0(7) . . ?
C27B C26B C25B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C29B C30B C25B 120.0 . . ?
C32 C31 C36 118.1(7) . . ?
C32 C31 P6 120.6(6) . . ?
C36 C31 P6 121.0(6) . . ?
C31 C32 C33 120.5(8) . . ?
C34 C33 C32 118.4(8) . . ?
C35 C34 C33 121.8(8) . . ?
C34 C35 C36 118.8(8) . . ?
C35 C36 C31 122.2(8) . . ?
C38 C37 C42 117.4(7) . . ?
C38 C37 P3 120.6(7) . . ?
C42 C37 P3 121.9(7) . . ?
C37 C38 C39 122.0(7) . . ?
C40 C39 C38 118.7(9) . . ?
C41 C40 C39 120.2(9) . . ?
C40 C41 C42 121.4(9) . . ?
C41 C42 C37 120.3(9) . . ?
C44 C43 C48 118.5(6) . . ?
C44 C43 P6 121.1(5) . . ?
C48 C43 P6 120.2(5) . . ?
C43 C44 C45 120.9(7) . . ?
C46 C45 C44 120.8(7) . . ?
C45 C46 C47 118.8(7) . . ?
C46 C47 C48 120.8(7) . . ?
C43 C48 C47 120.2(7) . . ?
C50 C49 C54 119.2(5) . . ?
C50 C49 P4 119.6(5) . . ?
C54 C49 P4 121.1(5) . . ?
C49 C50 C51 120.2(6) . . ?
C52 C51 C50 119.1(6) . . ?
C53 C52 C51 121.3(6) . . ?
C52 C53 C54 119.7(7) . . ?
C49 C54 C53 120.3(6) . . ?
C56 C55 C60 116.4(5) . . ?
C56 C55 P4 119.3(4) . . ?
C60 C55 P4 123.8(5) . . ?
C57 C56 C55 122.4(6) . . ?
C56 C57 C58 119.7(6) . . ?
C59 C58 C57 118.6(6) . . ?
C58 C59 C60 122.0(6) . . ?
C59 C60 C55 120.8(6) . . ?
C66 C61 C62 118.5(6) . . ?
C66 C61 P1 122.2(5) . . ?
C62 C61 P1 119.2(5) . . ?
C63 C62 C61 120.1(6) . . ?
C64 C63 C62 120.6(7) . . ?
C63 C64 C65 119.0(7) . . ?
C66 C65 C64 120.9(7) . . ?
C61 C66 C65 120.9(6) . . ?
C72 C67 C68 118.2(6) . . ?
C72 C67 P1 118.7(5) . . ?
C68 C67 P1 123.1(6) . . ?
C69 C68 C67 120.2(7) . . ?
C70 C69 C68 120.6(9) . . ?
C71 C70 C69 120.3(9) . . ?
C70 C71 C72 119.8(9) . . ?
C67 C72 C71 120.9(7) . . ?
C78 C73 C74 118.8(6) . . ?
C78 C73 P2 119.6(5) . . ?
C74 C73 P2 121.5(5) . . ?
C75 C74 C73 118.5(7) . . ?
C76 C75 C74 121.3(7) . . ?
C77 C76 C75 120.5(7) . . ?
C76 C77 C78 118.7(7) . . ?
C73 C78 C77 122.2(6) . . ?
C79B O1 C79B 126.8(19) 2 . ?
C79B O1 C79A 106.2(10) 2 . ?
C79B O1 C79A 57.9(9) . . ?
C79B O1 C79A 57.9(9) 2 2 ?
C79B O1 C79A 106.2(10) . 2 ?
C79A O1 C79A 147(2) . 2 ?
C81B O2 C81B 122(3) . 2_655 ?
C81B O2 C81A 31(2) . . ?
C81B O2 C81A 132(2) 2_655 . ?
C81B O2 C81A 132(2) . 2_655 ?
C81B O2 C81A 31(2) 2_655 2_655 ?
C81A O2 C81A 159(5) . 2_655 ?
O1 C79A C80A 109.65(11) . . ?
O1 C79B C80B 109.63(11) . . ?
O2 C81A C82A 109.67(11) . . ?
O2 C81B C82B 109.65(11) . . ?
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 C3 2.439(6) . ?
Y1 C1 2.468(5) . ?
Y1 C2 2.484(5) . ?
Y1 P5 2.9699(18) . ?
Y1 P6 2.980(2) . ?
Y1 P4 2.9832(16) . ?
P1 C4 1.696(5) . ?
P1 C1 1.742(5) . ?
P1 C61 1.814(6) . ?
P1 C67 1.837(6) . ?
P2 C5 1.704(5) . ?
P2 C2 1.750(6) . ?
P2 C73 1.826(6) . ?
P2 C7 1.828(7) . ?
P3 C6 1.711(6) . ?
P3 C3 1.749(6) . ?
P3 C37 1.805(7) . ?
P3 C25B 1.827(9) . ?
P3 C25A 1.853(6) . ?
P4 C4 1.719(5) . ?
P4 C55 1.818(6) . ?
P4 C49 1.841(5) . ?
P5 C5 1.709(6) . ?
P5 C13B 1.807(14) . ?
P5 C19 1.863(6) . ?
P5 C13A 1.881(5) . ?
P6 C6 1.720(6) . ?
P6 C43 1.836(6) . ?
P6 C31 1.845(6) . ?
C7 C8 1.374(9) . ?
C7 C12 1.381(9) . ?
C8 C9 1.360(10) . ?
C9 C10 1.359(11) . ?
C10 C11 1.382(11) . ?
C11 C12 1.392(10) . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C19 C20 1.363(9) . ?
C19 C24 1.369(9) . ?
C20 C21 1.400(10) . ?
C21 C22 1.339(13) . ?
C22 C23 1.357(13) . ?
C23 C24 1.393(10) . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C26B C27B 1.3900 . ?
C27B C28B 1.3900 . ?
C28B C29B 1.3900 . ?
C29B C30B 1.3900 . ?
C31 C32 1.372(8) . ?
C31 C36 1.375(8) . ?
C32 C33 1.406(9) . ?
C33 C34 1.372(10) . ?
C34 C35 1.350(10) . ?
C35 C36 1.371(9) . ?
C37 C38 1.369(8) . ?
C37 C42 1.384(9) . ?
C38 C39 1.388(9) . ?
C39 C40 1.361(10) . ?
C40 C41 1.343(11) . ?
C41 C42 1.369(10) . ?
C43 C44 1.378(8) . ?
C43 C48 1.382(8) . ?
C44 C45 1.381(8) . ?
C45 C46 1.369(9) . ?
C46 C47 1.375(9) . ?
C47 C48 1.390(8) . ?
C49 C50 1.385(7) . ?
C49 C54 1.387(7) . ?
C50 C51 1.403(7) . ?
C51 C52 1.371(8) . ?
C52 C53 1.365(8) . ?
C53 C54 1.391(8) . ?
C55 C56 1.390(7) . ?
C55 C60 1.402(7) . ?
C56 C57 1.376(8) . ?
C57 C58 1.395(8) . ?
C58 C59 1.355(8) . ?
C59 C60 1.375(7) . ?
C61 C66 1.364(7) . ?
C61 C62 1.396(7) . ?
C62 C63 1.381(8) . ?
C63 C64 1.363(8) . ?
C64 C65 1.377(9) . ?
C65 C66 1.366(8) . ?
C67 C72 1.379(8) . ?
C67 C68 1.390(7) . ?
C68 C69 1.385(10) . ?
C69 C70 1.363(11) . ?
C70 C71 1.358(11) . ?
C71 C72 1.396(9) . ?
C73 C78 1.359(8) . ?
C73 C74 1.396(7) . ?
C74 C75 1.376(9) . ?
C75 C76 1.367(9) . ?
C76 C77 1.351(8) . ?
C77 C78 1.382(8) . ?
O1 C79B 1.4247(11) 2 ?
O1 C79B 1.4247(11) . ?
O1 C79A 1.4252(11) . ?
O1 C79A 1.4252(11) 2 ?
O2 C81B 1.4261(11) . ?
O2 C81B 1.4261(11) 2_655 ?
O2 C81A 1.4263(11) . ?
O2 C81A 1.4263(11) 2_655 ?
C79A C80A 1.5098(11) . ?
C79B C80B 1.5103(11) . ?
C81A C82A 1.5098(11) . ?
C81B C82B 1.5098(11) . ?
