#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304051.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_4304051
loop_
_publ_author_name
'Erin L. Norton'
'Kara L. S. Szekely'
'Jonathan W. Dube'
'Paolo G. Bomben'
'Charles L. B. Macdonald'
_publ_section_title
;
A Convenient Preparative Method for Cyclic Triphosphenium Bromide and
Chloride Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1196
_journal_page_last               1203
_journal_paper_doi               10.1021/ic701342u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C27 H26 P3, H1 Cl2'
_chemical_formula_sum            'C27 H27 Cl2 P3'
_chemical_formula_weight         515.30
_chemical_name_systematic
;
 ?
;
_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                 91.516(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.594(2)
_cell_length_b                   16.088(3)
_cell_length_c                   12.686(2)
_cell_measurement_reflns_used    5790
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.04
_cell_volume                     2569.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21165
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0410
_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)+(0.0458P)²+0.9343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                4445
_reflns_number_total             5770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701342u-file005.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2569.3(8)
_cod_database_code               4304051
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
Cl1 Cl 0.33351(5) 0.50553(4) 0.69042(5) 0.04780(17) Uani 1 1 d . . .
Cl2 Cl 0.35163(5) 0.62018(4) 0.88806(6) 0.05121(18) Uani 1 1 d . . .
H1 H 0.343(3) 0.565(2) 0.789(3) 0.119(13) Uiso 1 1 d . . .
P1 P 0.58590(4) 0.14191(3) 0.37642(4) 0.02276(12) Uani 1 1 d . . .
P2 P 0.53211(5) 0.01670(3) 0.37200(4) 0.02674(13) Uani 1 1 d . . .
P3 P 0.47090(4) 0.01896(3) 0.21531(4) 0.02199(12) Uani 1 1 d . . .
C4 C 0.54767(16) 0.07897(12) 0.12323(14) 0.0259(4) Uani 1 1 d . . .
H4A H 0.6168 0.0510 0.1137 0.031 Uiso 1 1 calc R . .
H4B H 0.5095 0.0796 0.0540 0.031 Uiso 1 1 calc R . .
C5 C 0.56813(17) 0.16873(12) 0.15836(15) 0.0274(4) Uani 1 1 d . . .
H5A H 0.5984 0.2001 0.0991 0.033 Uiso 1 1 calc R . .
H5B H 0.4996 0.1950 0.1756 0.033 Uiso 1 1 calc R . .
C6 C 0.64395(16) 0.17497(13) 0.25426(15) 0.0269(4) Uani 1 1 d . . .
H6A H 0.6678 0.2333 0.2620 0.032 Uiso 1 1 calc R . .
H6B H 0.7074 0.1405 0.2414 0.032 Uiso 1 1 calc R . .
C11 C 0.69122(16) 0.14353(12) 0.47578(15) 0.0242(4) Uani 1 1 d . . .
C12 C 0.77592(17) 0.08915(13) 0.46474(17) 0.0316(5) Uani 1 1 d . . .
H12 H 0.7760 0.0511 0.4075 0.038 Uiso 1 1 calc R . .
C13 C 0.85990(18) 0.09029(14) 0.53680(18) 0.0363(5) Uani 1 1 d . . .
H13 H 0.9182 0.0536 0.5287 0.044 Uiso 1 1 calc R . .
C14 C 0.85905(18) 0.14515(15) 0.62122(17) 0.0369(5) Uani 1 1 d . . .
H14 H 0.9166 0.1458 0.6711 0.044 Uiso 1 1 calc R . .
C15 C 0.77518(19) 0.19841(15) 0.63258(17) 0.0379(5) Uani 1 1 d . . .
H15 H 0.7749 0.2357 0.6907 0.045 Uiso 1 1 calc R . .
C16 C 0.69083(17) 0.19850(13) 0.56038(16) 0.0303(5) Uani 1 1 d . . .
H16 H 0.6331 0.2358 0.5685 0.036 Uiso 1 1 calc R . .
C21 C 0.49256(15) 0.22084(12) 0.41487(15) 0.0248(4) Uani 1 1 d . . .
C22 C 0.41667(18) 0.20101(14) 0.48825(17) 0.0347(5) Uani 1 1 d . . .
H22 H 0.4081 0.1450 0.5101 0.042 Uiso 1 1 calc R . .
C23 C 0.35367(19) 0.26262(16) 0.5295(2) 0.0424(6) Uani 1 1 d . . .
H23 H 0.3030 0.2492 0.5810 0.051 Uiso 1 1 calc R . .
C24 C 0.36454(19) 0.34416(15) 0.4957(2) 0.0418(6) Uani 1 1 d . . .
H24 H 0.3211 0.3866 0.5238 0.050 Uiso 1 1 calc R . .
C25 C 0.43806(19) 0.36348(13) 0.4215(2) 0.0386(5) Uani 1 1 d . . .
H25 H 0.4444 0.4192 0.3977 0.046 Uiso 1 1 calc R . .
C26 C 0.50257(17) 0.30291(13) 0.38139(17) 0.0315(5) Uani 1 1 d . . .
H26 H 0.5539 0.3170 0.3309 0.038 Uiso 1 1 calc R . .
C31 C 0.47780(16) -0.08829(12) 0.17398(14) 0.0237(4) Uani 1 1 d . . .
C32 C 0.57770(17) -0.12439(13) 0.16422(17) 0.0328(5) Uani 1 1 d . . .
H32 H 0.6400 -0.0928 0.1794 0.039 Uiso 1 1 calc R . .
C33 C 0.58585(19) -0.20637(14) 0.13239(19) 0.0404(6) Uani 1 1 d . . .
H33 H 0.6539 -0.2307 0.1241 0.048 Uiso 1 1 calc R . .
C34 C 0.49526(19) -0.25311(14) 0.11257(18) 0.0382(5) Uani 1 1 d . . .
H34 H 0.5012 -0.3095 0.0911 0.046 Uiso 1 1 calc R . .
C35 C 0.39674(18) -0.21803(14) 0.12399(18) 0.0359(5) Uani 1 1 d . . .
H35 H 0.3347 -0.2505 0.1112 0.043 Uiso 1 1 calc R . .
C36 C 0.38732(17) -0.13543(13) 0.15404(16) 0.0282(4) Uani 1 1 d . . .
H36 H 0.3190 -0.1113 0.1609 0.034 Uiso 1 1 calc R . .
C41 C 0.33341(16) 0.05054(12) 0.19979(16) 0.0259(4) Uani 1 1 d . . .
C42 C 0.28684(18) 0.06139(13) 0.09981(17) 0.0328(5) Uani 1 1 d . . .
H42 H 0.3287 0.0561 0.0390 0.039 Uiso 1 1 calc R . .
C43 C 0.17997(19) 0.07978(14) 0.0891(2) 0.0408(6) Uani 1 1 d . . .
H43 H 0.1485 0.0871 0.0208 0.049 Uiso 1 1 calc R . .
C44 C 0.11883(19) 0.08760(14) 0.1772(2) 0.0433(6) Uani 1 1 d . . .
H44 H 0.0454 0.1006 0.1697 0.052 Uiso 1 1 calc R . .
C45 C 0.16428(19) 0.07653(15) 0.2760(2) 0.0434(6) Uani 1 1 d . . .
H45 H 0.1219 0.0815 0.3366 0.052 Uiso 1 1 calc R . .
C46 C 0.27152(18) 0.05823(14) 0.28782(18) 0.0347(5) Uani 1 1 d . . .
H46 H 0.3025 0.0510 0.3563 0.042 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'
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'
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
C11 P1 C21 105.82(9) . . ?
C11 P1 C6 106.70(9) . . ?
C21 P1 C6 107.76(10) . . ?
C11 P1 P2 105.06(7) . . ?
C21 P1 P2 117.66(7) . . ?
C6 P1 P2 113.04(7) . . ?
P3 P2 P1 96.70(3) . . ?
C31 P3 C41 106.84(9) . . ?
C31 P3 C4 106.91(9) . . ?
C41 P3 C4 107.77(10) . . ?
C31 P3 P2 103.73(6) . . ?
C41 P3 P2 115.55(7) . . ?
C4 P3 P2 115.30(7) . . ?
C5 C4 P3 113.76(14) . . ?
C5 C4 H4A 108.8 . . ?
P3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
P3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 112.96(16) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 P1 113.80(14) . . ?
C5 C6 H6A 108.8 . . ?
P1 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
P1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C12 C11 C16 119.77(18) . . ?
C12 C11 P1 118.18(15) . . ?
C16 C11 P1 122.03(16) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 119.5(2) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C22 C21 C26 119.42(19) . . ?
C22 C21 P1 118.93(16) . . ?
C26 C21 P1 121.27(16) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C36 C31 C32 119.69(19) . . ?
C36 C31 P3 121.99(16) . . ?
C32 C31 P3 118.31(15) . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.9(2) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C46 C41 C42 119.4(2) . . ?
C46 C41 P3 119.65(16) . . ?
C42 C41 P3 120.82(16) . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.0(2) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
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
Cl1 H1 1.58(4) . ?
Cl2 H1 1.54(4) . ?
P1 C11 1.8056(19) . ?
P1 C21 1.806(2) . ?
P1 C6 1.811(2) . ?
P1 P2 2.1254(8) . ?
P2 P3 2.1132(8) . ?
P3 C31 1.806(2) . ?
P3 C41 1.810(2) . ?
P3 C4 1.814(2) . ?
C4 C5 1.531(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C12 1.390(3) . ?
C11 C16 1.391(3) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.389(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.386(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.384(3) . ?
C41 C42 1.394(3) . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P1 P2 P3 -154.98(7) . . . . ?
C21 P1 P2 P3 87.65(8) . . . . ?
C6 P1 P2 P3 -39.01(8) . . . . ?
P1 P2 P3 C31 154.07(7) . . . . ?
P1 P2 P3 C41 -89.35(8) . . . . ?
P1 P2 P3 C4 37.53(8) . . . . ?
C31 P3 C4 C5 -168.91(14) . . . . ?
C41 P3 C4 C5 76.54(16) . . . . ?
P2 P3 C4 C5 -54.18(16) . . . . ?
P3 C4 C5 C6 69.0(2) . . . . ?
C4 C5 C6 P1 -72.4(2) . . . . ?
C11 P1 C6 C5 174.04(14) . . . . ?
C21 P1 C6 C5 -72.69(16) . . . . ?
P2 P1 C6 C5 59.05(16) . . . . ?
C21 P1 C11 C12 -178.93(16) . . . . ?
C6 P1 C11 C12 -64.35(18) . . . . ?
P2 P1 C11 C12 55.90(17) . . . . ?
C21 P1 C11 C16 -0.5(2) . . . . ?
C6 P1 C11 C16 114.06(18) . . . . ?
P2 P1 C11 C16 -125.68(17) . . . . ?
C16 C11 C12 C13 -0.7(3) . . . . ?
P1 C11 C12 C13 177.74(17) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
P1 C11 C16 C15 -178.26(17) . . . . ?
C11 P1 C21 C22 -83.82(18) . . . . ?
C6 P1 C21 C22 162.32(16) . . . . ?
P2 P1 C21 C22 33.14(18) . . . . ?
C11 P1 C21 C26 89.08(17) . . . . ?
C6 P1 C21 C26 -24.77(19) . . . . ?
P2 P1 C21 C26 -153.95(14) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
P1 C21 C22 C23 171.37(17) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C24 C25 C26 C21 0.9(3) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
P1 C21 C26 C25 -172.44(16) . . . . ?
C41 P3 C31 C36 -10.13(19) . . . . ?
C4 P3 C31 C36 -125.30(17) . . . . ?
P2 P3 C31 C36 112.41(16) . . . . ?
C41 P3 C31 C32 171.17(16) . . . . ?
C4 P3 C31 C32 56.00(18) . . . . ?
P2 P3 C31 C32 -66.29(16) . . . . ?
C36 C31 C32 C33 1.5(3) . . . . ?
P3 C31 C32 C33 -179.79(18) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
P3 C31 C36 C35 -179.02(16) . . . . ?
C34 C35 C36 C31 -0.8(3) . . . . ?
C31 P3 C41 C46 104.54(18) . . . . ?
C4 P3 C41 C46 -140.87(17) . . . . ?
P2 P3 C41 C46 -10.28(19) . . . . ?
C31 P3 C41 C42 -70.79(19) . . . . ?
C4 P3 C41 C42 43.81(19) . . . . ?
P2 P3 C41 C42 174.40(15) . . . . ?
C46 C41 C42 C43 0.1(3) . . . . ?
P3 C41 C42 C43 175.44(17) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C42 C43 C44 C45 -0.4(3) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C42 C41 C46 C45 0.0(3) . . . . ?
P3 C41 C46 C45 -175.36(17) . . . . ?
C44 C45 C46 C41 -0.4(4) . . . . ?
