#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:06:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178691 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/02/4080204.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_4080204
loop_
_publ_author_name
'Mills, David P.'
'Lewis, William'
'Blake, Alexander J.'
'Liddle, Stephen T.'
_publ_section_title
;
 Reactivity Studies of a T-Shaped Yttrium Carbene: C--F and C--O Bond
 Activation and C═C Bond Formation Promoted by [Y(BIPM)(I)(THF)2]
 (BIPM = C(PPh2NSiMe3)2)
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1239
_journal_paper_doi               10.1021/om301016j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C36 H47 I N2 P3 Si2 Y'
_chemical_formula_sum            'C36 H47 I N2 P3 Si2 Y'
_chemical_formula_weight         872.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.021(3)
_cell_length_b                   19.555(2)
_cell_length_c                   10.4855(8)
_cell_measurement_reflns_used    1893
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.46
_cell_measurement_theta_min      3.16
_cell_volume                     4105.2(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1353
_diffrn_reflns_av_sigmaI/netI    0.1787
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9593
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.763
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.0880
_exptl_crystal_size_mid          0.0575
_exptl_crystal_size_min          0.0373
_refine_diff_density_max         1.925
_refine_diff_density_min         -2.050
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3812
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0961
_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)+(0.0000P)²+94.3427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2595
_reflns_number_gt                2024
_reflns_number_total             3812
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om301016j_si_001.cif
_cod_data_source_block           2
_cod_original_cell_volume        4105.1(9)
_cod_database_code               4080204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
I1 I 0.35447(12) 0.7500 0.97850(12) 0.0591(5) Uani 1 2 d SU . .
Y1 Y 0.34865(11) 0.7500 0.69861(14) 0.0337(5) Uani 1 2 d SU . .
P1 P 0.3129(2) 0.83014(18) 0.4667(3) 0.0281(7) Uani 1 1 d U . .
P2 P 0.4431(3) 0.7500 0.4673(5) 0.0370(12) Uani 1 2 d SU . .
Si1 Si 0.2787(3) 0.9176(2) 0.7068(4) 0.0416(10) Uani 1 1 d U . .
N1 N 0.3058(7) 0.8503(5) 0.6172(9) 0.030(2) Uani 1 1 d U . .
C1 C 0.3526(12) 0.7500 0.4550(15) 0.030(3) Uani 1 2 d SU . .
C2 C 0.2334(8) 0.8366(8) 0.3865(12) 0.036(3) Uani 1 1 d U . .
C3 C 0.1764(9) 0.8382(13) 0.4556(15) 0.069(5) Uani 1 1 d U . .
H3 H 0.1791 0.8359 0.5459 0.082 Uiso 1 1 calc R . .
C4 C 0.1125(11) 0.8432(14) 0.3969(17) 0.080(6) Uani 1 1 d U . .
H4 H 0.0735 0.8447 0.4483 0.095 Uiso 1 1 calc R . .
C5 C 0.1069(10) 0.8459(9) 0.2662(15) 0.049(4) Uani 1 1 d U . .
H5 H 0.0646 0.8491 0.2252 0.059 Uiso 1 1 calc R . .
C6 C 0.1652(10) 0.8439(10) 0.1982(15) 0.056(4) Uani 1 1 d U . .
H6 H 0.1627 0.8452 0.1077 0.067 Uiso 1 1 calc R . .
C7 C 0.2278(10) 0.8402(10) 0.2547(13) 0.049(4) Uani 1 1 d U . .
H7 H 0.2668 0.8400 0.2032 0.059 Uiso 1 1 calc R . .
C8 C 0.3686(9) 0.8889(7) 0.3836(12) 0.034(3) Uani 1 1 d U . .
C9 C 0.3912(10) 0.9495(7) 0.4375(15) 0.045(4) Uani 1 1 d U . .
H9 H 0.3774 0.9615 0.5213 0.054 Uiso 1 1 calc R . .
C10 C 0.4329(10) 0.9921(8) 0.3719(16) 0.052(4) Uani 1 1 d U . .
H10 H 0.4483 1.0330 0.4111 0.063 Uiso 1 1 calc R . .
C11 C 0.4530(10) 0.9766(9) 0.2492(16) 0.053(4) Uani 1 1 d U . .
H11 H 0.4801 1.0075 0.2023 0.064 Uiso 1 1 calc R . .
C12 C 0.4336(9) 0.9165(9) 0.1967(15) 0.049(4) Uani 1 1 d U . .
H12 H 0.4489 0.9045 0.1139 0.059 Uiso 1 1 calc R . .
C13 C 0.3916(9) 0.8720(8) 0.2623(13) 0.039(3) Uani 1 1 d U . .
H13 H 0.3785 0.8300 0.2241 0.047 Uiso 1 1 calc R . .
C14 C 0.2364(12) 0.9850(10) 0.6120(19) 0.070(6) Uani 1 1 d U . .
H14A H 0.2631 0.9953 0.5360 0.105 Uiso 1 1 calc R . .
H14B H 0.2318 1.0265 0.6639 0.105 Uiso 1 1 calc R . .
H14C H 0.1921 0.9690 0.5860 0.105 Uiso 1 1 calc R . .
C15 C 0.2177(10) 0.8830(8) 0.8258(16) 0.050(4) Uani 1 1 d U . .
H15A H 0.1795 0.8631 0.7810 0.075 Uiso 1 1 calc R . .
H15B H 0.2023 0.9202 0.8812 0.075 Uiso 1 1 calc R . .
H15C H 0.2395 0.8478 0.8776 0.075 Uiso 1 1 calc R . .
C16 C 0.3520(10) 0.9538(9) 0.7965(17) 0.058(4) Uani 1 1 d U . .
H16A H 0.3653 0.9219 0.8640 0.088 Uiso 1 1 calc R . .
H16B H 0.3395 0.9977 0.8346 0.088 Uiso 1 1 calc R . .
H16C H 0.3895 0.9606 0.7376 0.088 Uiso 1 1 calc R . .
C17 C 0.4606(13) 0.7500 0.6266(18) 0.041(4) Uani 1 2 d SU . .
C18 C 0.5251(13) 0.7500 0.6810(19) 0.041(4) Uani 1 2 d SU . .
C19 C 0.5822(15) 0.7500 0.586(2) 0.057(6) Uani 1 2 d SU . .
H19A H 0.6234 0.7358 0.6293 0.085 Uiso 0.50 1 calc PR A -1
H19B H 0.5880 0.7961 0.5515 0.085 Uiso 0.50 1 calc PR A -1
H19C H 0.5723 0.7181 0.5168 0.085 Uiso 0.50 1 calc PR A -1
C20 C 0.5305(13) 0.8158(10) 0.764(2) 0.084(8) Uani 1 1 d U . .
H20A H 0.5210 0.8560 0.7112 0.125 Uiso 1 1 calc R . .
H20B H 0.5757 0.8194 0.7992 0.125 Uiso 1 1 calc R . .
H20C H 0.4981 0.8134 0.8339 0.125 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 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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
N1 Y1 N1 116.7(6) 8_575 .
N1 Y1 C17 103.5(4) 8_575 .
N1 Y1 C17 103.5(4) . .
N1 Y1 C1 69.0(3) 8_575 .
N1 Y1 C1 69.0(3) . .
C17 Y1 C1 69.6(7) . .
N1 Y1 I1 112.6(2) 8_575 .
N1 Y1 I1 112.6(2) . .
C17 Y1 I1 106.3(5) . .
C1 Y1 I1 176.0(6) . .
N1 P1 C1 108.8(7) . .
N1 P1 C2 110.9(7) . .
C1 P1 C2 115.3(9) . .
N1 P1 C8 111.3(7) . .
C1 P1 C8 104.6(8) . .
C2 P1 C8 105.8(7) . .
C17 P2 C1 105.9(11) . .
N1 Si1 C14 113.5(7) . .
N1 Si1 C15 107.3(7) . .
C14 Si1 C15 108.5(9) . .
N1 Si1 C16 108.4(8) . .
C14 Si1 C16 110.8(10) . .
C15 Si1 C16 108.1(8) . .
P1 N1 Si1 138.3(7) . .
P1 N1 Y1 96.9(5) . .
Si1 N1 Y1 124.8(5) . .
P1 C1 P1 125.7(14) 8_575 .
P1 C1 P2 116.4(7) 8_575 8_575
P1 C1 P2 116.4(7) . 8_575
P1 C1 P2 116.4(7) 8_575 .
P1 C1 P2 116.4(7) . .
P1 C1 Y1 85.2(6) 8_575 .
P1 C1 Y1 85.2(6) . .
P2 C1 Y1 87.7(8) 8_575 .
P2 C1 Y1 87.7(8) . .
C3 C2 C7 117.6(17) . .
C3 C2 P1 119.8(11) . .
C7 C2 P1 122.6(14) . .
C2 C3 C4 121.9(15) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 120.5(19) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C6 C5 C4 116.6(19) . .
C6 C5 H5 121.7 . .
C4 C5 H5 121.7 . .
C5 C6 C7 123.3(14) . .
C5 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C6 C7 C2 120.1(18) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
C9 C8 C13 117.8(14) . .
C9 C8 P1 122.9(11) . .
C13 C8 P1 119.3(12) . .
C10 C9 C8 121.0(15) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 120.8(17) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 119.1(16) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C11 C12 C13 121.0(15) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 120.3(15) . .
C12 C13 H13 119.9 . .
C8 C13 H13 119.9 . .
Si1 C14 H14A 109.5 . .
Si1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si1 C16 H16A 109.5 . .
Si1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 P2 125.6(18) . 8_575
C18 C17 P2 125.6(18) . .
C18 C17 Y1 137.6(14) . .
P2 C17 Y1 96.8(11) 8_575 .
P2 C17 Y1 96.8(11) . .
C17 C18 C19 115.2(18) . .
C17 C18 C20 106.8(16) . .
C19 C18 C20 108.3(15) . .
C17 C18 C20 106.8(16) . 8_575
C19 C18 C20 108.3(15) . 8_575
C20 C18 C20 111(2) . 8_575
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Y1 2.937(2) .
Y1 N1 2.305(11) 8_575
Y1 N1 2.305(11) .
Y1 C17 2.36(3) .
Y1 C1 2.556(16) .
P1 N1 1.633(10) .
P1 C1 1.761(11) .
P1 C2 1.804(16) .
P1 C8 1.823(14) .
P2 P2 0.000(10) 8_575
P2 C17 1.71(2) .
P2 C1 1.82(2) .
Si1 N1 1.705(11) .
Si1 C14 1.856(18) .
Si1 C15 1.871(17) .
Si1 C16 1.883(19) .
C1 P1 1.761(11) 8_575
C1 P2 1.82(2) 8_575
C2 C3 1.35(2) .
C2 C7 1.388(18) .
C3 C4 1.42(3) .
C3 H3 0.9500 .
C4 C5 1.38(2) .
C4 H4 0.9500 .
C5 C6 1.37(3) .
C5 H5 0.9500 .
C6 C7 1.39(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.39(2) .
C8 C13 1.39(2) .
C9 C10 1.37(2) .
C9 H9 0.9500 .
C10 C11 1.38(2) .
C10 H10 0.9500 .
C11 C12 1.35(2) .
C11 H11 0.9500 .
C12 C13 1.39(2) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.41(4) .
C17 P2 1.71(2) 8_575
C18 C19 1.51(4) .
C18 C20 1.557(19) .
C18 C20 1.557(19) 8_575
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 P1 N1 Si1 175.9(13) . .
C2 P1 N1 Si1 -56.3(15) . .
C8 P1 N1 Si1 61.2(15) . .
C1 P1 N1 Y1 -3.9(10) . .
C2 P1 N1 Y1 123.9(6) . .
C8 P1 N1 Y1 -118.6(6) . .
C14 Si1 N1 P1 8.3(17) . .
C15 Si1 N1 P1 128.1(13) . .
C16 Si1 N1 P1 -115.3(14) . .
C14 Si1 N1 Y1 -171.9(10) . .
C15 Si1 N1 Y1 -52.1(11) . .
C16 Si1 N1 Y1 64.5(10) . .
N1 Y1 N1 P1 -48.7(10) 8_575 .
C17 Y1 N1 P1 64.3(7) . .
C1 Y1 N1 P1 2.7(7) . .
I1 Y1 N1 P1 178.7(4) . .
N1 Y1 N1 Si1 131.4(6) 8_575 .
C17 Y1 N1 Si1 -115.6(9) . .
C1 Y1 N1 Si1 -177.1(11) . .
I1 Y1 N1 Si1 -1.1(10) . .
N1 P1 C1 P1 84.1(13) . 8_575
C2 P1 C1 P1 -41.2(14) . 8_575
C8 P1 C1 P1 -156.9(10) . 8_575
N1 P1 C1 P2 -81.5(11) . 8_575
C2 P1 C1 P2 153.2(8) . 8_575
C8 P1 C1 P2 37.5(11) . 8_575
N1 P1 C1 P2 -81.5(11) . .
C2 P1 C1 P2 153.2(8) . .
C8 P1 C1 P2 37.5(11) . .
N1 P1 C1 Y1 3.5(9) . .
C2 P1 C1 Y1 -121.8(6) . .
C8 P1 C1 Y1 122.5(6) . .
P2 P2 C1 P1 0.0(11) 8_575 8_575
C17 P2 C1 P1 -83.5(9) . 8_575
P2 P2 C1 P1 0.0(11) 8_575 .
C17 P2 C1 P1 83.5(9) . .
C17 P2 C1 P2 0(100) . 8_575
P2 P2 C1 Y1 0(100) 8_575 .
C17 P2 C1 Y1 0.0 . .
N1 Y1 C1 P1 2.5(6) 8_575 8_575
N1 Y1 C1 P1 -129.0(9) . 8_575
C17 Y1 C1 P1 116.8(7) . 8_575
N1 Y1 C1 P1 129.0(9) 8_575 .
N1 Y1 C1 P1 -2.5(6) . .
C17 Y1 C1 P1 -116.8(7) . .
N1 Y1 C1 P2 -114.2(4) 8_575 8_575
N1 Y1 C1 P2 114.2(4) . 8_575
N1 Y1 C1 P2 -114.2(4) 8_575 .
N1 Y1 C1 P2 114.2(4) . .
N1 P1 C2 C3 -17.4(19) . .
C1 P1 C2 C3 106.8(18) . .
C8 P1 C2 C3 -138.2(17) . .
N1 P1 C2 C7 162.5(15) . .
C1 P1 C2 C7 -73.3(17) . .
C8 P1 C2 C7 41.7(17) . .
C7 C2 C3 C4 0(4) . .
P1 C2 C3 C4 -180(2) . .
C2 C3 C4 C5 1(4) . .
C3 C4 C5 C6 0(4) . .
C4 C5 C6 C7 -1(3) . .
C5 C6 C7 C2 2(3) . .
C3 C2 C7 C6 -1(3) . .
P1 C2 C7 C6 179.0(15) . .
N1 P1 C8 C9 -11.1(16) . .
C1 P1 C8 C9 -128.3(15) . .
C2 P1 C8 C9 109.5(15) . .
N1 P1 C8 C13 166.8(12) . .
C1 P1 C8 C13 49.6(15) . .
C2 P1 C8 C13 -72.6(14) . .
C13 C8 C9 C10 2(3) . .
P1 C8 C9 C10 180.0(15) . .
C8 C9 C10 C11 1(3) . .
C9 C10 C11 C12 -3(3) . .
C10 C11 C12 C13 3(3) . .
C11 C12 C13 C8 0(3) . .
C9 C8 C13 C12 -3(2) . .
P1 C8 C13 C12 179.4(13) . .
P2 P2 C17 C18 0(100) 8_575 .
C1 P2 C17 C18 180.000(3) . .
C1 P2 C17 P2 0(100) . 8_575
P2 P2 C17 Y1 0.0(8) 8_575 .
C1 P2 C17 Y1 0.000(1) . .
N1 Y1 C17 C18 -118.9(3) 8_575 .
N1 Y1 C17 C18 118.9(3) . .
C1 Y1 C17 C18 180.000(4) . .
I1 Y1 C17 C18 0.000(4) . .
N1 Y1 C17 P2 61.1(3) 8_575 8_575
N1 Y1 C17 P2 -61.1(3) . 8_575
C1 Y1 C17 P2 0.0 . 8_575
I1 Y1 C17 P2 180.0 . 8_575
N1 Y1 C17 P2 61.1(3) 8_575 .
N1 Y1 C17 P2 -61.1(3) . .
C1 Y1 C17 P2 0.0 . .
I1 Y1 C17 P2 180.0 . .
P2 C17 C18 C19 0.000(4) 8_575 .
P2 C17 C18 C19 0.000(4) . .
Y1 C17 C18 C19 180.000(3) . .
P2 C17 C18 C20 120.3(12) 8_575 .
P2 C17 C18 C20 120.3(12) . .
Y1 C17 C18 C20 -59.7(12) . .
P2 C17 C18 C20 -120.3(12) 8_575 8_575
P2 C17 C18 C20 -120.3(12) . 8_575
Y1 C17 C18 C20 59.7(12) . 8_575
