#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:33:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180305 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/19/7151968.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_7151968
loop_
_publ_author_name
'Oberg, Elisabet'
'Geng, Xue-Li'
'Santoni, Marie-Pierre'
'Ott, Sascha'
_publ_section_title
;
 C,C-Diacetylenic phosphaalkenes in palladium-catalyzed cross-coupling
 reactions.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6246
_journal_page_last               6255
_journal_paper_doi               10.1039/c1ob05705g
_journal_volume                  9
_journal_year                    2011
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C32 H42 N O2 P Si'
_chemical_formula_sum            'C32 H42 N O2 P Si'
_chemical_formula_weight         531.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.284(3)
_cell_length_b                   12.2793(7)
_cell_length_c                   11.1201(7)
_cell_measurement_reflns_used    11697
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.69
_cell_measurement_theta_min      2.51
_cell_volume                     6319.9(7)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_collection       'APEX2 (Bruker AXS, 1)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'X-ray Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            122634
_diffrn_reflns_theta_full        31.24
_diffrn_reflns_theta_max         31.24
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1274P)²+0.4877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                5660
_reflns_number_total             9959
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ob05705g.txt
_cod_data_source_block           smp06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (38
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (59
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (63 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7151968
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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
Si1 Si 0.238436(17) 0.09669(6) 1.08136(7) 0.0392(2) Uani 1 1 d .
P1 P 0.173681(13) 0.27952(5) 0.73243(6) 0.02933(17) Uani 1 1 d .
N1 N -0.00847(9) 0.1208(3) 1.0168(8) 0.121(2) Uani 1 1 d .
O1 O -0.02379(7) 0.1085(3) 0.9289(6) 0.148(3) Uani 1 1 d .
C30 C 0.02271(8) 0.1445(3) 1.0012(6) 0.0902(18) Uani 1 1 d .
O20 O -0.01731(9) 0.1123(3) 1.1179(6) 0.160(2) Uani 1 1 d .
C1 C 0.16391(5) 0.22539(18) 0.8670(2) 0.0283(5) Uani 1 1 d .
C2 C 0.18641(5) 0.1831(2) 0.9415(2) 0.0343(5) Uani 1 1 d .
C3 C 0.20614(6) 0.1468(2) 1.0020(3) 0.0407(6) Uani 1 1 d .
C4 C 0.13485(5) 0.21555(18) 0.9082(2) 0.0294(5) Uani 1 1 d .
C5 C 0.11046(6) 0.20434(19) 0.9382(2) 0.0344(6) Uani 1 1 d .
C6 C 0.13924(5) 0.32571(18) 0.66786(19) 0.0238(4) Uani 1 1 d .
C7 C 0.12210(5) 0.25376(18) 0.5967(2) 0.0269(5) Uani 1 1 d .
C8 C 0.09479(5) 0.28951(19) 0.5613(2) 0.0309(5) Uani 1 1 d .
H8 H 0.0829 0.2410 0.5169 0.037 Uiso 1 1 calc R
C9 C 0.08415(5) 0.39237(19) 0.5877(2) 0.0294(5) Uani 1 1 d .
C10 C 0.10204(5) 0.46243(18) 0.6492(2) 0.0267(5) Uani 1 1 d .
H10 H 0.0953 0.5341 0.6650 0.032 Uiso 1 1 calc R
C11 C 0.12943(5) 0.43393(17) 0.68914(19) 0.0232(4) Uani 1 1 d .
C12 C 0.13192(6) 0.13997(19) 0.5510(2) 0.0334(5) Uani 1 1 d .
C13 C 0.13116(7) 0.0549(2) 0.6528(2) 0.0418(7) Uani 1 1 d .
H13A H 0.1363 -0.0168 0.6205 0.063 Uiso 1 1 calc R
H13B H 0.1117 0.0518 0.6872 0.063 Uiso 1 1 calc R
H13C H 0.1450 0.0754 0.7156 0.063 Uiso 1 1 calc R
C14 C 0.16227(6) 0.1457(2) 0.4951(3) 0.0419(6) Uani 1 1 d .
H14A H 0.1624 0.2003 0.4308 0.063 Uiso 1 1 calc R
H14B H 0.1674 0.0744 0.4618 0.063 Uiso 1 1 calc R
H14C H 0.1763 0.1661 0.5571 0.063 Uiso 1 1 calc R
C15 C 0.11204(7) 0.0971(2) 0.4516(3) 0.0425(7) Uani 1 1 d .
H15A H 0.1098 0.1528 0.3892 0.064 Uiso 1 1 calc R
H15B H 0.0931 0.0797 0.4858 0.064 Uiso 1 1 calc R
H15C H 0.1205 0.0312 0.4163 0.064 Uiso 1 1 calc R
C16 C 0.05360(5) 0.4263(2) 0.5474(3) 0.0365(6) Uani 1 1 d .
C17 C 0.04658(7) 0.3826(3) 0.4223(3) 0.0590(9) Uani 1 1 d .
H17A H 0.0611 0.4084 0.3649 0.088 Uiso 1 1 calc R
H17B H 0.0275 0.4085 0.3976 0.088 Uiso 1 1 calc R
H17C H 0.0467 0.3028 0.4240 0.088 Uiso 1 1 calc R
C18 C 0.04999(7) 0.5506(3) 0.5461(4) 0.0781(14) Uani 1 1 d .
H18A H 0.0524 0.5790 0.6279 0.117 Uiso 1 1 calc R
H18B H 0.0307 0.5691 0.5163 0.117 Uiso 1 1 calc R
H18C H 0.0646 0.5829 0.4934 0.117 Uiso 1 1 calc R
C19 C 0.03178(6) 0.3824(3) 0.6365(3) 0.0575(9) Uani 1 1 d .
H19A H 0.0327 0.3027 0.6372 0.086 Uiso 1 1 calc R
H19B H 0.0123 0.4058 0.6129 0.086 Uiso 1 1 calc R
H19C H 0.0362 0.4103 0.7169 0.086 Uiso 1 1 calc R
C20 C 0.14741(5) 0.52428(18) 0.7519(2) 0.0267(5) Uani 1 1 d .
C21 C 0.13399(6) 0.63769(19) 0.7323(3) 0.0371(6) Uani 1 1 d .
H21A H 0.1157 0.6427 0.7765 0.056 Uiso 1 1 calc R
H21B H 0.1304 0.6489 0.6463 0.056 Uiso 1 1 calc R
H21C H 0.1473 0.6937 0.7616 0.056 Uiso 1 1 calc R
C22 C 0.14867(6) 0.5059(2) 0.8882(2) 0.0368(6) Uani 1 1 d .
H22A H 0.1597 0.4397 0.9053 0.055 Uiso 1 1 calc R
H22B H 0.1290 0.4980 0.9198 0.055 Uiso 1 1 calc R
H22C H 0.1581 0.5684 0.9266 0.055 Uiso 1 1 calc R
C23 C 0.17817(5) 0.5337(2) 0.7018(2) 0.0355(6) Uani 1 1 d .
H23A H 0.1878 0.5967 0.7381 0.053 Uiso 1 1 calc R
H23B H 0.1774 0.5430 0.6144 0.053 Uiso 1 1 calc R
H23C H 0.1890 0.4674 0.7211 0.053 Uiso 1 1 calc R
C24 C 0.27007(6) 0.1320(3) 0.9872(3) 0.0486(7) Uani 1 1 d .
H24A H 0.2685 0.0953 0.9092 0.073 Uiso 1 1 calc R
H24B H 0.2878 0.1084 1.0277 0.073 Uiso 1 1 calc R
H24C H 0.2707 0.2110 0.9748 0.073 Uiso 1 1 calc R
C25 C 0.23967(7) 0.1614(3) 1.2308(3) 0.0545(8) Uani 1 1 d .
H25A H 0.2408 0.2406 1.2213 0.082 Uiso 1 1 calc R
H25B H 0.2567 0.1355 1.2746 0.082 Uiso 1 1 calc R
H25C H 0.2222 0.1424 1.2759 0.082 Uiso 1 1 calc R
C26 C 0.23661(8) -0.0538(3) 1.0978(4) 0.0681(11) Uani 1 1 d .
H26A H 0.2218 -0.0727 1.1573 0.102 Uiso 1 1 calc R
H26B H 0.2554 -0.0814 1.1245 0.102 Uiso 1 1 calc R
H26C H 0.2316 -0.0867 1.0202 0.102 Uiso 1 1 calc R
C27 C 0.08041(6) 0.1845(2) 0.9617(3) 0.0443(7) Uani 1 1 d .
C28 C 0.06118(6) 0.1802(3) 0.8671(4) 0.0573(9) Uani 1 1 d .
H28 H 0.0679 0.1917 0.7874 0.069 Uiso 1 1 calc R
C29 C 0.03234(8) 0.1594(3) 0.8869(5) 0.0824(14) Uani 1 1 d .
H29 H 0.0193 0.1556 0.8212 0.099 Uiso 1 1 calc R
C31 C 0.04090(10) 0.1470(3) 1.0973(5) 0.0843(15) Uani 1 1 d .
H31 H 0.0337 0.1350 1.1763 0.101 Uiso 1 1 calc R
C32 C 0.07016(8) 0.1674(3) 1.0786(4) 0.0602(9) Uani 1 1 d .
H32 H 0.0831 0.1698 1.1449 0.072 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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C3 SI1 C25 108.25(15) y
C3 SI1 C24 107.03(13) y
C25 SI1 C24 112.62(15) y
C3 SI1 C26 110.01(14) y
C25 SI1 C26 109.96(18) y
C24 SI1 C26 108.92(17) y
C1 P1 C6 103.54(11) y
O20 N1 O1 122.8(5) y
O20 N1 C30 117.3(8) y
O1 N1 C30 119.9(7) y
C29 C30 C31 121.9(3) y
C29 C30 N1 117.1(6) y
C31 C30 N1 121.0(6) y
C4 C1 C2 118.1(2) y
C4 C1 P1 124.52(17) y
C2 C1 P1 117.32(19) y
C3 C2 C1 178.1(3) y
C2 C3 SI1 174.2(3) y
C5 C4 C1 177.1(3) y
C4 C5 C27 173.5(3) y
C11 C6 C7 119.5(2) y
C11 C6 P1 119.96(16) y
C7 C6 P1 120.51(16) y
C8 C7 C6 117.7(2) y
C8 C7 C12 117.1(2) y
C6 C7 C12 125.1(2) y
C9 C8 C7 123.3(2) y
C9 C8 H8 118.4 ?
C7 C8 H8 118.4 ?
C10 C9 C8 117.4(2) y
C10 C9 C16 121.9(2) y
C8 C9 C16 120.7(2) y
C9 C10 C11 123.4(2) y
C9 C10 H10 118.3 ?
C11 C10 H10 118.3 ?
C10 C11 C6 118.2(2) y
C10 C11 C20 116.95(19) y
C6 C11 C20 124.81(19) y
C15 C12 C14 105.8(2) y
C15 C12 C13 106.4(2) y
C14 C12 C13 110.4(2) y
C15 C12 C7 111.7(2) y
C14 C12 C7 111.0(2) y
C13 C12 C7 111.2(2) y
C12 C13 H13A 109.5 ?
C12 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C12 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C12 C14 H14A 109.5 ?
C12 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C12 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C12 C15 H15A 109.5 ?
C12 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C12 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C19 C16 C17 109.2(2) y
C19 C16 C18 106.7(3) y
C17 C16 C18 108.5(3) y
C19 C16 C9 109.0(2) y
C17 C16 C9 111.4(2) y
C18 C16 C9 111.8(2) y
C16 C17 H17A 109.5 ?
C16 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C16 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C16 C18 H18A 109.5 ?
C16 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C16 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C16 C19 H19A 109.5 ?
C16 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C16 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C23 C20 C22 109.5(2) y
C23 C20 C21 104.8(2) y
C22 C20 C21 106.75(19) y
C23 C20 C11 112.85(18) y
C22 C20 C11 111.09(19) y
C21 C20 C11 111.50(19) y
C20 C21 H21A 109.5 ?
C20 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C20 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C20 C22 H22A 109.5 ?
C20 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C20 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C20 C23 H23A 109.5 ?
C20 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C20 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
SI1 C24 H24A 109.5 ?
SI1 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
SI1 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
SI1 C25 H25A 109.5 ?
SI1 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
SI1 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
SI1 C26 H26A 109.5 ?
SI1 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
SI1 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C28 C27 C32 118.9(3) y
C28 C27 C5 119.5(3) y
C32 C27 C5 121.5(3) y
C29 C28 C27 120.7(4) y
C29 C28 H28 119.7 ?
C27 C28 H28 119.7 ?
C30 C29 C28 119.6(5) y
C30 C29 H29 120.2 ?
C28 C29 H29 120.2 ?
C30 C31 C32 119.2(4) y
C30 C31 H31 120.4 ?
C32 C31 H31 120.4 ?
C31 C32 C27 119.7(4) y
C31 C32 H32 120.1 ?
C27 C32 H32 120.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C3 1.841(3) y
Si1 C25 1.842(3) y
Si1 C24 1.852(3) y
Si1 C26 1.859(3) y
P1 C1 1.699(2) y
P1 C6 1.838(2) y
N1 O20 1.201(9) y
N1 O1 1.217(9) y
N1 C30 1.482(5) y
C30 C29 1.359(7) y
C30 C31 1.361(7) y
C1 C4 1.426(3) y
C1 C2 1.428(3) y
C2 C3 1.219(3) y
C4 C5 1.185(3) y
C5 C27 1.436(4) y
C6 C11 1.424(3) y
C6 C7 1.427(3) y
C7 C8 1.395(3) y
C7 C12 1.555(3) y
C8 C9 1.387(3) y
C8 H8 0.95 ?
C9 C10 1.376(3) y
C9 C16 1.541(3) y
C10 C11 1.388(3) y
C10 H10 0.95 ?
C11 C20 1.552(3) y
C12 C15 1.532(4) y
C12 C14 1.537(4) y
C12 C13 1.542(3) y
C13 H13a 0.98 ?
C13 H13b 0.98 ?
C13 H13c 0.98 ?
C14 H14a 0.98 ?
C14 H14b 0.98 ?
C14 H14c 0.98 ?
C15 H15a 0.98 ?
C15 H15b 0.98 ?
C15 H15c 0.98 ?
C16 C19 1.513(4) y
C16 C17 1.527(4) y
C16 C18 1.535(4) y
C17 H17a 0.98 ?
C17 H17b 0.98 ?
C17 H17c 0.98 ?
C18 H18a 0.98 ?
C18 H18b 0.98 ?
C18 H18c 0.98 ?
C19 H19a 0.98 ?
C19 H19b 0.98 ?
C19 H19c 0.98 ?
C20 C23 1.533(3) y
C20 C22 1.533(3) y
C20 C21 1.540(3) y
C21 H21a 0.98 ?
C21 H21b 0.98 ?
C21 H21c 0.98 ?
C22 H22a 0.98 ?
C22 H22b 0.98 ?
C22 H22c 0.98 ?
C23 H23a 0.98 ?
C23 H23b 0.98 ?
C23 H23c 0.98 ?
C24 H24a 0.98 ?
C24 H24b 0.98 ?
C24 H24c 0.98 ?
C25 H25a 0.98 ?
C25 H25b 0.98 ?
C25 H25c 0.98 ?
C26 H26a 0.98 ?
C26 H26b 0.98 ?
C26 H26c 0.98 ?
C27 C28 1.380(5) y
C27 C32 1.399(4) y
C28 C29 1.377(5) y
C28 H28 0.95 ?
C29 H29 0.95 ?
C31 C32 1.393(5) y
C31 H31 0.95 ?
C32 H32 0.95 ?
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_publ_flag
O20 N1 C30 C29 -176.8(4) y
O1 N1 C30 C29 4.8(6) y
O20 N1 C30 C31 5.5(6) y
O1 N1 C30 C31 -172.9(4) y
C6 P1 C1 C4 3.6(2) y
C6 P1 C1 C2 -178.98(19) y
C4 C1 C2 C3 157(8) y
P1 C1 C2 C3 -20(9) y
C1 C2 C3 SI1 23(10) y
C25 SI1 C3 C2 123(3) y
C24 SI1 C3 C2 1(3) y
C26 SI1 C3 C2 -117(3) y
C2 C1 C4 C5 -114(5) y
P1 C1 C4 C5 63(5) y
C1 C4 C5 C27 -9(7) y
C1 P1 C6 C11 91.16(19) y
C1 P1 C6 C7 -88.6(2) y
C11 C6 C7 C8 -6.7(3) y
P1 C6 C7 C8 173.11(17) y
C11 C6 C7 C12 170.8(2) y
P1 C6 C7 C12 -9.4(3) y
C6 C7 C8 C9 2.7(4) y
C12 C7 C8 C9 -175.0(2) y
C7 C8 C9 C10 1.8(4) y
C7 C8 C9 C16 -179.2(2) y
C8 C9 C10 C11 -2.4(4) y
C16 C9 C10 C11 178.5(2) y
C9 C10 C11 C6 -1.5(3) y
C9 C10 C11 C20 177.2(2) y
C7 C6 C11 C10 6.1(3) y
P1 C6 C11 C10 -173.66(17) y
C7 C6 C11 C20 -172.5(2) y
P1 C6 C11 C20 7.7(3) y
C8 C7 C12 C15 12.3(3) y
C6 C7 C12 C15 -165.1(2) y
C8 C7 C12 C14 130.2(2) y
C6 C7 C12 C14 -47.3(3) y
C8 C7 C12 C13 -106.4(3) y
C6 C7 C12 C13 76.1(3) y
C10 C9 C16 C19 -99.2(3) y
C8 C9 C16 C19 81.9(3) y
C10 C9 C16 C17 140.2(3) y
C8 C9 C16 C17 -38.8(3) y
C10 C9 C16 C18 18.6(4) y
C8 C9 C16 C18 -160.4(3) y
C10 C11 C20 C23 -130.8(2) y
C6 C11 C20 C23 47.9(3) y
C10 C11 C20 C22 105.7(2) y
C6 C11 C20 C22 -75.6(3) y
C10 C11 C20 C21 -13.2(3) y
C6 C11 C20 C21 165.4(2) y
C4 C5 C27 C28 -31(2) y
C4 C5 C27 C32 148(2) y
C32 C27 C28 C29 -0.1(5) y
C5 C27 C28 C29 178.9(3) y
C31 C30 C29 C28 -1.5(6) y
N1 C30 C29 C28 -179.1(3) y
C27 C28 C29 C30 0.9(5) y
C29 C30 C31 C32 1.2(6) y
N1 C30 C31 C32 178.8(3) y
C30 C31 C32 C27 -0.3(5) y
C28 C27 C32 C31 -0.2(4) y
C5 C27 C32 C31 -179.2(3) y
