#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/54/2205436.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205436
loop_
_publ_author_name
'André L. Beauchamp'
'Sigouin, Olivier'
_publ_section_title
;
 [1,2-Bis(diphenylphosphino)ethane]dichloro(methoxo)oxorhenium(V)
 dichloromethane solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m736
_journal_page_last               m737
_journal_paper_doi               10.1107/S1600536805008718
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C27 H27 Cl2 O2 P2 Re, C H2 Cl2'
_chemical_formula_sum            'C28 H29 Cl4 O2 P2 Re'
_chemical_formula_weight         787.45
_chemical_name_systematic
;
 (Bis(diphenylphosphino)ethane)dichloro(oxo)methoxorhenium(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.3030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.33520(10)
_cell_length_b                   20.44110(10)
_cell_length_c                   13.95940(10)
_cell_measurement_reflns_used    27775
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      72.80
_cell_measurement_theta_min      3.34
_cell_volume                     3070.81(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36674
_diffrn_reflns_theta_full        72.90
_diffrn_reflns_theta_max         72.90
_diffrn_reflns_theta_min         3.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.96
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSORP in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.344
_refine_diff_density_min         -1.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.058P)²+12.2591P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                5369
_reflns_number_total             6069
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6416.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 (6
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 (15 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' 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 (6
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 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2205436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Re 0.59317(2) 0.171338(12) 0.508670(19) 0.03032(10) Uani d . 1 Re
Cl11 0.45095(15) 0.13484(8) 0.34626(11) 0.0434(4) Uani d . 1 Cl
Cl12 0.76127(15) 0.13097(9) 0.45048(13) 0.0461(4) Uani d . 1 Cl
P1 0.72678(14) 0.20443(8) 0.67489(12) 0.0334(3) Uani d . 1 P
P2 0.42920(13) 0.20565(8) 0.57480(12) 0.0324(3) Uani d . 1 P
O1 0.6016(4) 0.2505(2) 0.4708(3) 0.0403(10) Uani d . 1 O
O2 0.5811(4) 0.0898(2) 0.5659(3) 0.0362(9) Uani d . 1 O
C61 0.5695(8) 0.0368(4) 0.6251(6) 0.058(2) Uani d . 1 C
H61A 0.5633 0.0526 0.6889 0.087 Uiso calc R 1 H
H61B 0.6417 0.0087 0.6374 0.087 Uiso calc R 1 H
H61C 0.4952 0.0122 0.5901 0.087 Uiso calc R 1 H
C11 0.7919(6) 0.1354(3) 0.7574(5) 0.0388(14) Uani d . 1 C
C12 0.8595(6) 0.0905(4) 0.7223(6) 0.0458(16) Uani d . 1 C
H12 0.8714 0.0972 0.6593 0.055 Uiso calc R 1 H
C13 0.9098(7) 0.0360(4) 0.7781(7) 0.058(2) Uani d . 1 C
H13 0.9564 0.0058 0.7540 0.069 Uiso calc R 1 H
C14 0.8906(8) 0.0262(4) 0.8710(6) 0.061(2) Uani d . 1 C
H14 0.9230 -0.0113 0.9091 0.073 Uiso calc R 1 H
C15 0.8255(9) 0.0703(4) 0.9069(6) 0.061(2) Uani d . 1 C
H15 0.8152 0.0640 0.9705 0.074 Uiso calc R 1 H
C16 0.7738(8) 0.1254(4) 0.8490(5) 0.0531(18) Uani d . 1 C
H16 0.7267 0.1554 0.8729 0.064 Uiso calc R 1 H
C21 0.8590(6) 0.2574(3) 0.6850(5) 0.0388(14) Uani d . 1 C
C22 0.9287(8) 0.2800(5) 0.7799(6) 0.063(2) Uani d . 1 C
H22 0.9053 0.2688 0.8367 0.076 Uiso calc R 1 H
C23 1.0312(9) 0.3184(5) 0.7910(8) 0.079(3) Uani d . 1 C
H23 1.0778 0.3334 0.8555 0.095 Uiso calc R 1 H
C24 1.0671(8) 0.3355(4) 0.7067(8) 0.066(2) Uani d . 1 C
H24 1.1381 0.3613 0.7141 0.079 Uiso calc R 1 H
C25 0.9969(8) 0.3139(4) 0.6138(7) 0.062(2) Uani d . 1 C
H25 1.0188 0.3257 0.5565 0.074 Uiso calc R 1 H
C26 0.8930(7) 0.2745(4) 0.6028(6) 0.0518(18) Uani d . 1 C
H26 0.8460 0.2597 0.5384 0.062 Uiso calc R 1 H
C31 0.2980(6) 0.1526(4) 0.5611(6) 0.0439(15) Uani d . 1 C
C32 0.2017(7) 0.1753(4) 0.5967(7) 0.059(2) Uani d . 1 C
H32 0.2099 0.2157 0.6304 0.070 Uiso calc R 1 H
C33 0.0970(8) 0.1388(5) 0.5824(9) 0.077(3) Uani d . 1 C
H33 0.0328 0.1546 0.6054 0.092 Uiso calc R 1 H
C34 0.0841(9) 0.0796(5) 0.5350(10) 0.089(4) Uani d . 1 C
H34 0.0129 0.0542 0.5282 0.106 Uiso calc R 1 H
C35 0.1746(8) 0.0569(4) 0.4971(9) 0.073(3) Uani d . 1 C
H35 0.1647 0.0165 0.4634 0.088 Uiso calc R 1 H
C36 0.2813(6) 0.0943(3) 0.5091(6) 0.0487(17) Uani d . 1 C
H36 0.3422 0.0796 0.4814 0.058 Uiso calc R 1 H
C41 0.3570(6) 0.2826(3) 0.5243(5) 0.0386(14) Uani d . 1 C
C42 0.2970(10) 0.2869(5) 0.4229(6) 0.073(3) Uani d . 1 C
H42 0.3021 0.2520 0.3806 0.087 Uiso calc R 1 H
C43 0.2291(13) 0.3418(6) 0.3816(8) 0.096(4) Uani d . 1 C
H43 0.1849 0.3432 0.3123 0.116 Uiso calc R 1 H
C44 0.2262(9) 0.3952(5) 0.4429(8) 0.074(3) Uani d . 1 C
H44 0.1828 0.4334 0.4152 0.089 Uiso calc R 1 H
C45 0.2867(9) 0.3909(4) 0.5429(8) 0.067(2) Uani d . 1 C
H45 0.2837 0.4263 0.5850 0.081 Uiso calc R 1 H
C46 0.3531(8) 0.3354(4) 0.5845(7) 0.0558(19) Uani d . 1 C
H46 0.3957 0.3337 0.6541 0.067 Uiso calc R 1 H
C51 0.6274(6) 0.2502(3) 0.7330(5) 0.0390(14) Uani d . 1 C
H51A 0.6681 0.2531 0.8060 0.047 Uiso calc R 1 H
H51B 0.6151 0.2948 0.7058 0.047 Uiso calc R 1 H
C52 0.5016(6) 0.2165(3) 0.7117(5) 0.0389(14) Uani d . 1 C
H52A 0.4473 0.2429 0.7387 0.047 Uiso calc R 1 H
H52B 0.5129 0.1737 0.7452 0.047 Uiso calc R 1 H
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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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
O1 Re O2 172.18(19) y
O1 Re P2 88.15(15) y
O2 Re P2 85.83(14) y
O1 Re P1 87.33(15) y
O2 Re P1 86.98(14) y
P2 Re P1 83.02(5) y
O1 Re Cl12 95.27(15) y
O2 Re Cl12 90.60(14) y
P2 Re Cl12 176.17(6) y
P1 Re Cl12 95.41(5) y
O1 Re Cl11 94.95(15) y
O2 Re Cl11 90.52(14) y
P2 Re Cl11 94.59(5) y
P1 Re Cl11 176.66(5) y
Cl12 Re Cl11 86.82(6) y
C21 P1 C11 104.6(3) ?
C21 P1 C51 105.5(3) ?
C11 P1 C51 107.3(3) ?
C21 P1 Re 119.3(2) ?
C11 P1 Re 113.2(2) ?
C51 P1 Re 106.1(2) ?
C31 P2 C41 102.9(3) ?
C31 P2 C52 105.5(3) ?
C41 P2 C52 107.4(3) ?
C31 P2 Re 119.4(2) ?
C41 P2 Re 114.2(2) ?
C52 P2 Re 106.5(2) ?
C61 O2 Re 168.1(5) y
O2 C61 H61A 109.5 ?
O2 C61 H61B 109.5 ?
H61A C61 H61B 109.5 ?
O2 C61 H61C 109.5 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
C16 C11 C12 119.5(7) ?
C16 C11 P1 123.7(6) ?
C12 C11 P1 116.7(5) ?
C13 C12 C11 121.0(7) ?
C13 C12 H12 119.5 ?
C11 C12 H12 119.5 ?
C12 C13 C14 118.9(8) ?
C12 C13 H13 120.5 ?
C14 C13 H13 120.5 ?
C15 C14 C13 120.6(7) ?
C15 C14 H14 119.7 ?
C13 C14 H14 119.7 ?
C14 C15 C16 119.9(8) ?
C14 C15 H15 120.1 ?
C16 C15 H15 120.1 ?
C11 C16 C15 120.0(8) ?
C11 C16 H16 120 ?
C15 C16 H16 120 ?
C26 C21 C22 119.3(7) ?
C26 C21 P1 122.1(5) ?
C22 C21 P1 118.6(6) ?
C23 C22 C21 120.4(9) ?
C23 C22 H22 119.8 ?
C21 C22 H22 119.8 ?
C22 C23 C24 120.4(9) ?
C22 C23 H23 119.8 ?
C24 C23 H23 119.8 ?
C25 C24 C23 118.6(8) ?
C25 C24 H24 120.7 ?
C23 C24 H24 120.7 ?
C24 C25 C26 120.8(8) ?
C24 C25 H25 119.6 ?
C26 C25 H25 119.6 ?
C21 C26 C25 120.4(8) ?
C21 C26 H26 119.8 ?
C25 C26 H26 119.8 ?
C36 C31 C32 118.5(7) ?
C36 C31 P2 123.3(5) ?
C32 C31 P2 117.9(6) ?
C33 C32 C31 120.1(8) ?
C33 C32 H32 120 ?
C31 C32 H32 120 ?
C32 C33 C34 120.9(8) ?
C32 C33 H33 119.6 ?
C34 C33 H33 119.6 ?
C33 C34 C35 120.4(8) ?
C33 C34 H34 119.8 ?
C35 C34 H34 119.8 ?
C34 C35 C36 119.6(8) ?
C34 C35 H35 120.2 ?
C36 C35 H35 120.2 ?
C31 C36 C35 120.5(7) ?
C31 C36 H36 119.8 ?
C35 C36 H36 119.8 ?
C42 C41 C46 118.8(7) ?
C42 C41 P2 118.4(6) ?
C46 C41 P2 122.7(6) ?
C41 C42 C43 121.0(9) ?
C41 C42 H42 119.5 ?
C43 C42 H42 119.5 ?
C42 C43 C44 119.9(9) ?
C42 C43 H43 120.1 ?
C44 C43 H43 120.1 ?
C45 C44 C43 118.8(9) ?
C45 C44 H44 120.6 ?
C43 C44 H44 120.6 ?
C44 C45 C46 121.3(9) ?
C44 C45 H45 119.4 ?
C46 C45 H45 119.4 ?
C41 C46 C45 120.2(8) ?
C41 C46 H46 119.9 ?
C45 C46 H46 119.9 ?
C52 C51 P1 110.4(4) ?
C52 C51 H51A 109.6 ?
P1 C51 H51A 109.6 ?
C52 C51 H51B 109.6 ?
P1 C51 H51B 109.6 ?
H51A C51 H51B 108.1 ?
C51 C52 P2 109.9(4) ?
C51 C52 H52A 109.7 ?
P2 C52 H52A 109.7 ?
C51 C52 H52B 109.7 ?
P2 C52 H52B 109.7 ?
H52A C52 H52B 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re O1 1.714(5) y
Re O2 1.872(4) y
Re P2 2.4241(15) y
Re P1 2.4348(16) y
Re Cl12 2.4380(15) y
Re Cl11 2.4495(15) y
P1 C21 1.818(7) ?
P1 C11 1.824(7) ?
P1 C51 1.838(6) ?
P2 C31 1.802(7) ?
P2 C41 1.811(7) ?
P2 C52 1.841(6) ?
O2 C61 1.393(8) ?
C61 H61a 0.97 ?
C61 H61b 0.97 ?
C61 H61c 0.97 ?
C11 C16 1.372(10) ?
C11 C12 1.382(10) ?
C12 C13 1.376(10) ?
C12 H12 0.94 ?
C13 C14 1.396(12) ?
C13 H13 0.94 ?
C14 C15 1.357(12) ?
C14 H14 0.94 ?
C15 C16 1.402(11) ?
C15 H15 0.94 ?
C16 H16 0.94 ?
C21 C26 1.365(10) ?
C21 C22 1.391(10) ?
C22 C23 1.370(12) ?
C22 H22 0.94 ?
C23 C24 1.406(14) ?
C23 H23 0.94 ?
C24 C25 1.365(13) ?
C24 H24 0.94 ?
C25 C26 1.394(11) ?
C25 H25 0.94 ?
C26 H26 0.94 ?
C31 C36 1.377(10) ?
C31 C32 1.413(9) ?
C32 C33 1.363(11) ?
C32 H32 0.94 ?
C33 C34 1.364(13) ?
C33 H33 0.94 ?
C34 C35 1.373(12) ?
C34 H34 0.94 ?
C35 C36 1.396(10) ?
C35 H35 0.94 ?
C36 H36 0.94 ?
C41 C42 1.368(10) ?
C41 C46 1.376(10) ?
C42 C43 1.381(13) ?
C42 H42 0.94 ?
C43 C44 1.392(15) ?
C43 H43 0.94 ?
C44 C45 1.351(13) ?
C44 H44 0.94 ?
C45 C46 1.385(11) ?
C45 H45 0.94 ?
C46 H46 0.94 ?
C51 C52 1.527(9) ?
C51 H51a 0.98 ?
C51 H51b 0.98 ?
C52 H52a 0.98 ?
C52 H52b 0.98 ?
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
O1 Re P1 C21 -42.7(3) ?
O2 Re P1 C21 142.7(3) ?
P2 Re P1 C21 -131.2(2) ?
Cl12 Re P1 C21 52.3(2) ?
O1 Re P1 C11 -166.4(3) ?
O2 Re P1 C11 18.9(3) ?
P2 Re P1 C11 105.1(2) ?
Cl12 Re P1 C11 -71.4(2) ?
O1 Re P1 C51 76.1(3) ?
O2 Re P1 C51 -98.6(3) ?
P2 Re P1 C51 -12.4(2) ?
Cl12 Re P1 C51 171.1(2) ?
O1 Re P2 C31 140.9(3) ?
O2 Re P2 C31 -44.2(3) ?
P1 Re P2 C31 -131.6(3) ?
Cl11 Re P2 C31 46.0(3) ?
O1 Re P2 C41 18.4(3) ?
O2 Re P2 C41 -166.6(3) ?
P1 Re P2 C41 106.0(2) ?
Cl11 Re P2 C41 -76.4(2) ?
O1 Re P2 C52 -100.0(3) ?
O2 Re P2 C52 75.0(3) ?
P1 Re P2 C52 -12.4(2) ?
Cl11 Re P2 C52 165.2(2) ?
P2 Re O2 C61 -40(2) ?
P1 Re O2 C61 43(2) ?
Cl12 Re O2 C61 138(2) ?
Cl11 Re O2 C61 -135(2) ?
C21 P1 C11 C16 107.2(6) ?
C51 P1 C11 C16 -4.5(7) ?
Re P1 C11 C16 -121.3(6) ?
C21 P1 C11 C12 -74.9(6) ?
C51 P1 C11 C12 173.4(5) ?
Re P1 C11 C12 56.6(6) y
C16 C11 C12 C13 -0.5(11) ?
P1 C11 C12 C13 -178.5(6) ?
C11 C12 C13 C14 0.6(12) ?
C12 C13 C14 C15 -1.3(13) ?
C13 C14 C15 C16 1.9(13) ?
C12 C11 C16 C15 1.1(11) ?
P1 C11 C16 C15 178.9(6) ?
C14 C15 C16 C11 -1.8(13) ?
C11 P1 C21 C26 121.7(6) ?
C51 P1 C21 C26 -125.3(6) ?
Re P1 C21 C26 -6.2(7) y
C11 P1 C21 C22 -57.1(7) ?
C51 P1 C21 C22 56.0(7) ?
Re P1 C21 C22 175.1(6) ?
C26 C21 C22 C23 -0.7(13) ?
P1 C21 C22 C23 178.0(8) ?
C21 C22 C23 C24 0.0(16) ?
C22 C23 C24 C25 1.0(16) ?
C23 C24 C25 C26 -1.3(14) ?
C22 C21 C26 C25 0.4(12) ?
P1 C21 C26 C25 -178.3(6) ?
C24 C25 C26 C21 0.6(13) ?
C41 P2 C31 C36 123.8(7) ?
C52 P2 C31 C36 -123.7(7) ?
Re P2 C31 C36 -4.0(8) y
C41 P2 C31 C32 -49.6(7) ?
C52 P2 C31 C32 62.9(7) ?
Re P2 C31 C32 -177.4(6) ?
C36 C31 C32 C33 2.1(14) ?
P2 C31 C32 C33 175.9(8) ?
C31 C32 C33 C34 1.0(17) ?
C32 C33 C34 C35 -3(2) ?
C33 C34 C35 C36 1.2(19) ?
C32 C31 C36 C35 -3.6(13) ?
P2 C31 C36 C35 -177.0(7) ?
C34 C35 C36 C31 2.0(16) ?
C31 P2 C41 C42 -69.3(7) ?
C52 P2 C41 C42 179.7(7) ?
Re P2 C41 C42 61.8(7) y
C31 P2 C41 C46 106.4(7) ?
C52 P2 C41 C46 -4.6(7) ?
Re P2 C41 C46 -122.5(6) ?
C46 C41 C42 C43 -2.9(16) ?
P2 C41 C42 C43 173.0(10) ?
C41 C42 C43 C44 3(2) ?
C42 C43 C44 C45 -2.4(19) ?
C43 C44 C45 C46 1.4(17) ?
C42 C41 C46 C45 1.8(13) ?
P2 C41 C46 C45 -173.9(7) ?
C44 C45 C46 C41 -1.1(15) ?
C21 P1 C51 C52 169.4(5) y
C11 P1 C51 C52 -79.5(5) y
Re P1 C51 C52 41.8(5) ?
P1 C51 C52 P2 -55.2(5) ?
C31 P2 C52 C51 169.6(5) y
C41 P2 C52 C51 -81.1(5) y
Re P2 C52 C51 41.7(5) ?
