#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304053.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_4304053
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         'C26 H25 O2 P2 1+, Br3 1-'
_chemical_formula_sum            'C26 H25 Br3 O2 P2'
_chemical_formula_weight         671.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.6360(10)
_cell_angle_beta                 98.1280(10)
_cell_angle_gamma                97.8280(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6158(8)
_cell_length_b                   11.4881(11)
_cell_length_c                   14.2085(14)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.43
_cell_volume                     1302.7(2)
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10803
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    4.790
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0259
_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)+(0.0548P)²+0.0575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                4919
_reflns_number_total             5615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701342u-file008.cif
_cod_data_source_block           p1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4304053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.9521(3) 0.4788(2) 0.69334(17) 0.0235(5) Uani 1 1 d . . .
H1A H 0.8486 0.4811 0.6542 0.028 Uiso 1 1 calc R . .
H1B H 0.9346 0.4759 0.7601 0.028 Uiso 1 1 calc R . .
C2 C 1.0722(3) 0.5965(2) 0.70715(17) 0.0239(5) Uani 1 1 d . . .
H2A H 1.1213 0.5833 0.6468 0.029 Uiso 1 1 calc R . .
H2B H 1.1582 0.6094 0.7655 0.029 Uiso 1 1 calc R . .
C11 C 0.8996(3) 0.2101(2) 0.64244(17) 0.0251(5) Uani 1 1 d . . .
C12 C 0.8927(3) 0.1979(2) 0.7366(2) 0.0314(5) Uani 1 1 d . . .
H12 H 0.9520 0.2611 0.7957 0.038 Uiso 1 1 calc R . .
C13 C 0.7995(3) 0.0938(3) 0.7443(2) 0.0399(6) Uani 1 1 d . . .
H13 H 0.7952 0.0857 0.8085 0.048 Uiso 1 1 calc R . .
C14 C 0.7130(3) 0.0021(3) 0.6583(3) 0.0481(8) Uani 1 1 d . . .
H14 H 0.6503 -0.0697 0.6633 0.058 Uiso 1 1 calc R . .
C15 C 0.7174(3) 0.0144(3) 0.5660(3) 0.0480(8) Uani 1 1 d . . .
H15 H 0.6558 -0.0483 0.5073 0.058 Uiso 1 1 calc R . .
C16 C 0.8105(3) 0.1169(2) 0.5568(2) 0.0374(6) Uani 1 1 d . . .
H16 H 0.8137 0.1238 0.4921 0.045 Uiso 1 1 calc R . .
C21 C 1.2230(3) 0.3499(2) 0.68878(16) 0.0203(4) Uani 1 1 d . . .
C22 C 1.2693(3) 0.3892(2) 0.79370(17) 0.0253(5) Uani 1 1 d . . .
H22 H 1.1946 0.4142 0.8353 0.030 Uiso 1 1 calc R . .
C23 C 1.4256(3) 0.3913(2) 0.83655(18) 0.0289(5) Uani 1 1 d . . .
H23 H 1.4577 0.4181 0.9077 0.035 Uiso 1 1 calc R . .
C24 C 1.5345(3) 0.3545(2) 0.77613(19) 0.0301(5) Uani 1 1 d . . .
H24 H 1.6410 0.3560 0.8059 0.036 Uiso 1 1 calc R . .
C25 C 1.4888(3) 0.3154(2) 0.67252(19) 0.0300(5) Uani 1 1 d . . .
H25 H 1.5637 0.2896 0.6312 0.036 Uiso 1 1 calc R . .
C26 C 1.3335(3) 0.3138(2) 0.62877(17) 0.0248(5) Uani 1 1 d . . .
H26 H 1.3027 0.2879 0.5576 0.030 Uiso 1 1 calc R . .
C31 C 1.1542(3) 0.8625(2) 0.76232(17) 0.0227(4) Uani 1 1 d . . .
C32 C 1.1456(3) 0.9550(2) 0.71823(18) 0.0280(5) Uani 1 1 d . . .
H32 H 1.0515 0.9519 0.6730 0.034 Uiso 1 1 calc R . .
C33 C 1.2740(3) 1.0512(2) 0.7405(2) 0.0334(6) Uani 1 1 d . . .
H33 H 1.2681 1.1141 0.7102 0.040 Uiso 1 1 calc R . .
C34 C 1.4111(3) 1.0568(2) 0.8063(2) 0.0325(5) Uani 1 1 d . . .
H34 H 1.4991 1.1233 0.8211 0.039 Uiso 1 1 calc R . .
C35 C 1.4202(3) 0.9654(2) 0.85101(19) 0.0321(5) Uani 1 1 d . . .
H35 H 1.5146 0.9692 0.8963 0.039 Uiso 1 1 calc R . .
C36 C 1.2919(3) 0.8685(2) 0.82956(18) 0.0292(5) Uani 1 1 d . . .
H36 H 1.2977 0.8063 0.8606 0.035 Uiso 1 1 calc R . .
C41 C 0.8680(3) 0.7513(2) 0.82015(16) 0.0221(4) Uani 1 1 d . . .
C42 C 0.9273(3) 0.8221(2) 0.92074(17) 0.0300(5) Uani 1 1 d . . .
H42 H 1.0343 0.8668 0.9415 0.036 Uiso 1 1 calc R . .
C43 C 0.8286(3) 0.8267(3) 0.98991(19) 0.0390(6) Uani 1 1 d . . .
H43 H 0.8675 0.8755 1.0585 0.047 Uiso 1 1 calc R . .
C44 C 0.6737(3) 0.7606(3) 0.9597(2) 0.0395(6) Uani 1 1 d . . .
H44 H 0.6074 0.7628 1.0080 0.047 Uiso 1 1 calc R . .
C45 C 0.6146(3) 0.6918(2) 0.8606(2) 0.0364(6) Uani 1 1 d . . .
H45 H 0.5074 0.6475 0.8407 0.044 Uiso 1 1 calc R . .
C46 C 0.7102(3) 0.6868(2) 0.78963(19) 0.0298(5) Uani 1 1 d . . .
H46 H 0.6690 0.6400 0.7208 0.036 Uiso 1 1 calc R . .
O1 O 1.0127(2) 0.32959(18) 0.52009(12) 0.0339(4) Uani 1 1 d . . .
O2 O 0.8778(2) 0.73011(17) 0.63067(13) 0.0275(4) Uani 1 1 d . . .
P1 P 1.02223(7) 0.34060(5) 0.62867(4) 0.02108(13) Uani 1 1 d . . .
P2 P 0.98924(7) 0.73540(5) 0.72683(4) 0.02000(12) Uani 1 1 d . . .
Br1 Br 0.0000 0.5000 0.0000 0.02915(9) Uani 1 2 d S . .
Br2 Br 0.22641(3) 0.66506(3) -0.003820(18) 0.03552(9) Uani 1 1 d . . .
Br3 Br 0.5000 0.5000 0.5000 0.02815(9) Uani 1 2 d S . .
Br4 Br 0.40023(3) 0.69781(3) 0.57977(2) 0.03803(9) Uani 1 1 d . . .
H1 H 0.906(4) 0.723(4) 0.584(3) 0.068(13) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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
C2 C1 P1 111.25(15) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 P2 114.73(15) . . ?
C1 C2 H2A 108.6 . . ?
P2 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
P2 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C16 C11 C12 118.9(2) . . ?
C16 C11 P1 119.2(2) . . ?
C12 C11 P1 121.91(18) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C26 C21 C22 119.7(2) . . ?
C26 C21 P1 118.49(16) . . ?
C22 C21 P1 121.81(17) . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.2(2) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C31 C36 119.8(2) . . ?
C32 C31 P2 118.46(18) . . ?
C36 C31 P2 121.72(17) . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C42 C41 C46 120.3(2) . . ?
C42 C41 P2 122.14(18) . . ?
C46 C41 P2 117.53(17) . . ?
C43 C42 C41 119.2(2) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.7(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.3(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.3(2) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.4 . . ?
P2 O2 H1 121(3) . . ?
O1 P1 C11 111.46(11) . . ?
O1 P1 C21 111.24(10) . . ?
C11 P1 C21 107.99(10) . . ?
O1 P1 C1 109.53(10) . . ?
C11 P1 C1 107.62(10) . . ?
C21 P1 C1 108.90(10) . . ?
O2 P2 C41 105.39(10) . . ?
O2 P2 C31 111.00(10) . . ?
C41 P2 C31 111.81(10) . . ?
O2 P2 C2 110.71(10) . . ?
C41 P2 C2 111.44(10) . . ?
C31 P2 C2 106.57(10) . . ?
Br2 Br1 Br2 180.000(11) 2_565 . ?
Br4 Br3 Br4 180.000(13) 2_666 . ?
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
C1 C2 1.529(3) . ?
C1 P1 1.806(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.798(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C16 1.392(3) . ?
C11 C12 1.395(3) . ?
C11 P1 1.791(2) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.389(3) . ?
C21 C22 1.400(3) . ?
C21 P1 1.792(2) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.393(3) . ?
C31 C36 1.394(3) . ?
C31 P2 1.787(2) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.394(3) . ?
C41 C46 1.396(3) . ?
C41 P2 1.783(2) . ?
C42 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O1 P1 1.4986(17) . ?
O2 P2 1.5347(16) . ?
O2 H1 0.73(4) . ?
Br1 Br2 2.5472(3) 2_565 ?
Br1 Br2 2.5472(3) . ?
Br3 Br4 2.5366(3) 2_666 ?
Br3 Br4 2.5366(3) . ?
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
P1 C1 C2 P2 158.22(12) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
P1 C11 C12 C13 -178.31(19) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C14 C15 C16 C11 -0.9(4) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
P1 C11 C16 C15 178.8(2) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
P1 C21 C22 C23 178.13(17) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
P1 C21 C26 C25 -177.67(18) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C36 C31 C32 C33 0.7(4) . . . . ?
P2 C31 C32 C33 -176.93(19) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C31 0.6(4) . . . . ?
C32 C31 C36 C35 -1.0(4) . . . . ?
P2 C31 C36 C35 176.65(19) . . . . ?
C46 C41 C42 C43 0.7(4) . . . . ?
P2 C41 C42 C43 -177.5(2) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C42 C43 C44 C45 -1.4(4) . . . . ?
C43 C44 C45 C46 0.6(4) . . . . ?
C44 C45 C46 C41 0.7(4) . . . . ?
C42 C41 C46 C45 -1.4(4) . . . . ?
P2 C41 C46 C45 176.89(19) . . . . ?
C16 C11 P1 O1 -0.8(2) . . . . ?
C12 C11 P1 O1 178.11(18) . . . . ?
C16 C11 P1 C21 -123.2(2) . . . . ?
C12 C11 P1 C21 55.6(2) . . . . ?
C16 C11 P1 C1 119.3(2) . . . . ?
C12 C11 P1 C1 -61.8(2) . . . . ?
C26 C21 P1 O1 -16.8(2) . . . . ?
C22 C21 P1 O1 164.92(18) . . . . ?
C26 C21 P1 C11 105.79(19) . . . . ?
C22 C21 P1 C11 -72.5(2) . . . . ?
C26 C21 P1 C1 -137.62(18) . . . . ?
C22 C21 P1 C1 44.1(2) . . . . ?
C2 C1 P1 O1 -72.09(18) . . . . ?
C2 C1 P1 C11 166.59(15) . . . . ?
C2 C1 P1 C21 49.77(18) . . . . ?
C42 C41 P2 O2 -144.7(2) . . . . ?
C46 C41 P2 O2 37.1(2) . . . . ?
C42 C41 P2 C31 -24.0(2) . . . . ?
C46 C41 P2 C31 157.78(18) . . . . ?
C42 C41 P2 C2 95.2(2) . . . . ?
C46 C41 P2 C2 -83.1(2) . . . . ?
C32 C31 P2 O2 14.9(2) . . . . ?
C36 C31 P2 O2 -162.72(19) . . . . ?
C32 C31 P2 C41 -102.5(2) . . . . ?
C36 C31 P2 C41 79.9(2) . . . . ?
C32 C31 P2 C2 135.54(19) . . . . ?
C36 C31 P2 C2 -42.1(2) . . . . ?
C1 C2 P2 O2 -68.98(19) . . . . ?
C1 C2 P2 C41 47.98(19) . . . . ?
C1 C2 P2 C31 170.21(16) . . . . ?
