#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000517.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_7000517
loop_
_publ_author_name
'Fessler, Markus'
'Eller, Sylvia'
'Bachmann, Christian'
'Gutmann, Rene'
'Trettenbrein, Barbara'
'Kopacka, Holger'
'Mueller, Thomas'
'Brueggeller, Peter'
_publ_section_title
;
 Regio- and chemoselective oxidation of the bis(bidentate) phosphine
 cis,trans,cis-1,2,3,4-tetrakis(diphenylphosphino)cyclobutane via
 cobalt(II) mediated dioxygen activation
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1383
_journal_paper_doi               10.1039/b813720j
_journal_year                    2009
_chemical_formula_moiety         'C52 H44 Br4 Co2 O2 P4, 2(C H Cl3)'
_chemical_formula_sum            'C54 H46 Br4 Cl6 Co2 O2 P4'
_chemical_formula_weight         1501.01
_chemical_name_common            (Co2Br4(2,3-trans-dppcbO2))
_chemical_name_systematic        '[Co2Br4(2,3-trans-dppcbO2)]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.84(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.145(5)
_cell_length_b                   23.251(4)
_cell_length_c                   13.880(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     5919(2)
_computing_cell_refinement       'Software of the Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        'Software of the Siemens P4'
_computing_molecular_graphics    'SHELXTL-NT V6.1'
_computing_publication_material  'SHELXTL-NT V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7361
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.679
_exptl_absorpt_correction_T_max  0.229
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical Absorption Corrections'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0835P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.2135
_reflns_number_gt                1932
_reflns_number_total             6520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813720j.txt
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7000517
#BEGIN Tags that were not found in dictionaries:
_diffrn_measured_fraction        0.981
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Co1 Co 0.08419(8) 0.29928(7) 0.54316(11) 0.0337(4) Uani 1 1 d . . .
Br1 Br 0.19541(7) 0.30628(7) 0.54082(11) 0.0665(5) Uani 1 1 d . . .
Br2 Br 0.09044(7) 0.29513(7) 0.71670(9) 0.0555(4) Uani 1 1 d . . .
P1 P -0.04662(18) 0.35960(13) 0.3451(2) 0.0349(8) Uani 1 1 d . . .
P2 P 0.01144(16) 0.21783(12) 0.4160(2) 0.0290(7) Uani 1 1 d . . .
O1 O 0.0216(4) 0.3631(3) 0.4565(6) 0.044(2) Uani 1 1 d . . .
C1 C -0.0368(5) 0.3119(4) 0.2505(8) 0.029(3) Uani 1 1 d . . .
H1A H -0.0775 0.3181 0.1775 0.080 Uiso 1 1 d R . .
C2 C -0.0275(5) 0.2446(4) 0.2728(8) 0.024(2) Uani 1 1 d . . .
H2A H -0.0756 0.2286 0.2312 0.080 Uiso 1 1 d R . .
C11 C -0.0702(8) 0.4299(5) 0.2841(10) 0.051(4) Uani 1 1 d . . .
C12 C -0.0363(9) 0.4779(5) 0.3506(12) 0.070(5) Uani 1 1 d . . .
H12A H 0.0027 0.4726 0.4232 0.084 Uiso 1 1 calc R . .
C13 C -0.0588(10) 0.5320(6) 0.3119(13) 0.081(6) Uani 1 1 d . . .
H13A H -0.0344 0.5640 0.3567 0.097 Uiso 1 1 calc R . .
C14 C -0.1164(13) 0.5399(8) 0.2088(19) 0.115(7) Uani 1 1 d . . .
H14A H -0.1353 0.5770 0.1850 0.138 Uiso 1 1 calc R . .
C15 C -0.1478(11) 0.4933(9) 0.1379(16) 0.111(7) Uani 1 1 d . . .
H15A H -0.1845 0.4993 0.0639 0.134 Uiso 1 1 calc R . .
C16 C -0.1248(10) 0.4382(8) 0.1764(13) 0.089(6) Uani 1 1 d . . .
H16A H -0.1465 0.4065 0.1292 0.107 Uiso 1 1 calc R . .
C21 C -0.1226(6) 0.3341(5) 0.3578(9) 0.032(3) Uani 1 1 d . . .
C22 C -0.1904(7) 0.3206(5) 0.2589(9) 0.040(3) Uani 1 1 d . . .
H22A H -0.1941 0.3228 0.1887 0.048 Uiso 1 1 calc R . .
C23 C -0.2488(6) 0.3047(5) 0.2684(9) 0.038(3) Uani 1 1 d . . .
H23A H -0.2939 0.2976 0.2044 0.045 Uiso 1 1 calc R . .
C24 C -0.2418(7) 0.2990(5) 0.3719(10) 0.046(3) Uani 1 1 d . . .
H24A H -0.2820 0.2870 0.3781 0.056 Uiso 1 1 calc R . .
C25 C -0.1779(7) 0.3105(5) 0.4649(9) 0.046(3) Uani 1 1 d . . .
H25A H -0.1747 0.3059 0.5344 0.056 Uiso 1 1 calc R . .
C26 C -0.1168(6) 0.3290(5) 0.4609(9) 0.033(3) Uani 1 1 d . . .
H26A H -0.0731 0.3377 0.5262 0.040 Uiso 1 1 calc R . .
C31 C -0.0639(6) 0.1944(5) 0.4359(8) 0.032(3) Uani 1 1 d . . .
C32 C -0.1340(6) 0.1825(5) 0.3509(9) 0.034(3) Uani 1 1 d . . .
H32A H -0.1463 0.1900 0.2771 0.041 Uiso 1 1 calc R . .
C33 C -0.1851(6) 0.1603(5) 0.3722(11) 0.043(3) Uani 1 1 d . . .
H33A H -0.2318 0.1514 0.3133 0.052 Uiso 1 1 calc R . .
C34 C -0.1683(8) 0.1505(6) 0.4810(13) 0.061(4) Uani 1 1 d . . .
H34A H -0.2044 0.1372 0.4962 0.073 Uiso 1 1 calc R . .
C35 C -0.0974(8) 0.1606(6) 0.5682(11) 0.049(3) Uani 1 1 d . . .
H35A H -0.0847 0.1520 0.6418 0.059 Uiso 1 1 calc R . .
C36 C -0.0464(7) 0.1835(5) 0.5441(9) 0.039(3) Uani 1 1 d . . .
H36A H 0.0008 0.1917 0.6023 0.046 Uiso 1 1 calc R . .
C41 C 0.0537(6) 0.1494(5) 0.4155(8) 0.034(3) Uani 1 1 d . . .
C42 C 0.0158(7) 0.0982(6) 0.3890(10) 0.044(3) Uani 1 1 d . . .
H42A H -0.0337 0.0984 0.3688 0.053 Uiso 1 1 calc R . .
C43 C 0.0490(8) 0.0467(7) 0.3914(13) 0.074(5) Uani 1 1 d . . .
H43A H 0.0231 0.0119 0.3752 0.088 Uiso 1 1 calc R . .
C44 C 0.1210(8) 0.0477(6) 0.4182(11) 0.055(4) Uani 1 1 d . . .
H44A H 0.1442 0.0129 0.4200 0.066 Uiso 1 1 calc R . .
C45 C 0.1589(7) 0.0968(6) 0.4417(10) 0.053(4) Uani 1 1 d . . .
H45A H 0.2077 0.0960 0.4580 0.063 Uiso 1 1 calc R . .
C46 C 0.1270(7) 0.1488(5) 0.4424(9) 0.037(3) Uani 1 1 d . . .
H46A H 0.1540 0.1831 0.4607 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.1130(3) 0.0785(2) 0.7041(4) 0.1088(17) Uani 1 1 d . . .
Cl2 Cl 0.1706(3) -0.02677(17) 0.6720(4) 0.0955(15) Uani 1 1 d . . .
Cl3 Cl 0.2627(3) 0.04588(19) 0.8561(4) 0.1072(18) Uani 1 1 d . . .
C3 C 0.1893(9) 0.0435(6) 0.7166(13) 0.070(5) Uani 1 1 d . . .
H3A H 0.2046 0.0636 0.6713 0.080 Uiso 1 1 d 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'
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'
Co Co 0.3494 0.9721 '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'
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
O1 Co1 Br2 109.8(2) . . ?
O1 Co1 Br1 108.2(2) . . ?
Br2 Co1 Br1 117.81(7) . . ?
O1 Co1 P2 98.6(2) . . ?
Br2 Co1 P2 112.98(9) . . ?
Br1 Co1 P2 107.77(10) . . ?
O1 P1 C11 109.6(6) . . ?
O1 P1 C1 112.4(5) . . ?
C11 P1 C1 108.8(5) . . ?
O1 P1 C21 111.3(5) . . ?
C11 P1 C21 107.1(6) . . ?
C1 P1 C21 107.5(5) . . ?
C2 P2 C41 104.3(5) . . ?
C2 P2 C31 108.0(5) . . ?
C41 P2 C31 101.8(5) . . ?
C2 P2 Co1 106.9(3) . . ?
C41 P2 Co1 121.8(4) . . ?
C31 P2 Co1 113.0(4) . . ?
P1 O1 Co1 127.0(5) . . ?
C1 C1 C2 88.6(5) 2 . ?
C1 C1 P1 118.8(7) 2 . ?
C2 C1 P1 120.7(7) . . ?
C1 C1 H1A 111.4 2 . ?
C2 C1 H1A 108.3 . . ?
P1 C1 H1A 107.8 . . ?
C2 C2 C1 88.0(5) 2 . ?
C2 C2 P2 114.2(8) 2 . ?
C1 C2 P2 119.3(7) . . ?
C2 C2 H2A 122.0 2 . ?
C1 C2 H2A 105.9 . . ?
P2 C2 H2A 106.8 . . ?
C16 C11 C12 118.9(13) . . ?
C16 C11 P1 121.8(12) . . ?
C12 C11 P1 119.0(10) . . ?
C13 C12 C11 121.0(14) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 119.8(15) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 C15 120.3(17) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.8 . . ?
C16 C15 C14 119.8(18) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C11 119.7(17) . . ?
C15 C16 H16A 120.2 . . ?
C11 C16 H16A 120.1 . . ?
C26 C21 C22 120.1(11) . . ?
C26 C21 P1 120.5(9) . . ?
C22 C21 P1 119.4(8) . . ?
C23 C22 C21 119.3(10) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C24 C23 C22 119.8(11) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 121.1(12) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C26 122.0(11) . . ?
C24 C25 H25A 119.0 . . ?
C26 C25 H25A 119.0 . . ?
C21 C26 C25 117.7(10) . . ?
C21 C26 H26A 121.2 . . ?
C25 C26 H26A 121.2 . . ?
C36 C31 C32 118.8(11) . . ?
C36 C31 P2 116.0(8) . . ?
C32 C31 P2 125.0(8) . . ?
C33 C32 C31 121.4(11) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C32 C33 C34 119.9(12) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C35 119.9(12) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C36 C35 C34 118.9(12) . . ?
C36 C35 H35A 120.6 . . ?
C34 C35 H35A 120.5 . . ?
C35 C36 C31 121.0(11) . . ?
C35 C36 H36A 119.5 . . ?
C31 C36 H36A 119.5 . . ?
C42 C41 C46 118.7(11) . . ?
C42 C41 P2 122.2(9) . . ?
C46 C41 P2 119.0(9) . . ?
C43 C42 C41 121.5(12) . . ?
C43 C42 H42A 119.3 . . ?
C41 C42 H42A 119.3 . . ?
C42 C43 C44 118.2(14) . . ?
C42 C43 H43A 120.9 . . ?
C44 C43 H43A 120.9 . . ?
C45 C44 C43 121.9(14) . . ?
C45 C44 H44A 119.1 . . ?
C43 C44 H44A 119.1 . . ?
C44 C45 C46 120.7(12) . . ?
C44 C45 H45A 119.6 . . ?
C46 C45 H45A 119.6 . . ?
C45 C46 C41 118.9(11) . . ?
C45 C46 H46A 120.5 . . ?
C41 C46 H46A 120.5 . . ?
Cl1 C3 Cl2 111.8(9) . . ?
Cl1 C3 Cl3 111.0(8) . . ?
Cl2 C3 Cl3 109.9(8) . . ?
Cl1 C3 H3A 107.9 . . ?
Cl2 C3 H3A 108.6 . . ?
Cl3 C3 H3A 107.6 . . ?
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
Co1 O1 1.953(8) . ?
Co1 Br2 2.3477(19) . ?
Co1 Br1 2.374(2) . ?
Co1 P2 2.523(3) . ?
P1 O1 1.503(8) . ?
P1 C11 1.794(12) . ?
P1 C1 1.809(10) . ?
P1 C21 1.802(12) . ?
P2 C2 1.840(9) . ?
P2 C41 1.827(12) . ?
P2 C31 1.829(11) . ?
C1 C1 1.561(19) 2 ?
C1 C2 1.588(14) . ?
C1 H1A 0.9599 . ?
C2 C2 1.58(2) 2 ?
C2 H2A 0.9602 . ?
C11 C16 1.374(18) . ?
C11 C12 1.397(17) . ?
C12 C13 1.359(18) . ?
C12 H12A 0.9400 . ?
C13 C14 1.35(2) . ?
C13 H13A 0.9400 . ?
C14 C15 1.39(2) . ?
C14 H14A 0.9400 . ?
C15 C16 1.38(2) . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C21 C26 1.379(14) . ?
C21 C22 1.442(15) . ?
C22 C23 1.356(15) . ?
C22 H22A 0.9400 . ?
C23 C24 1.375(14) . ?
C23 H23A 0.9400 . ?
C24 C25 1.352(16) . ?
C24 H24A 0.9400 . ?
C25 C26 1.387(16) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C31 C36 1.380(14) . ?
C31 C32 1.388(14) . ?
C32 C33 1.356(15) . ?
C32 H32A 0.9400 . ?
C33 C34 1.387(17) . ?
C33 H33A 0.9400 . ?
C34 C35 1.400(17) . ?
C34 H34A 0.9400 . ?
C35 C36 1.384(16) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C41 C42 1.378(16) . ?
C41 C46 1.401(15) . ?
C42 C43 1.378(18) . ?
C42 H42A 0.9400 . ?
C43 C44 1.376(18) . ?
C43 H43A 0.9400 . ?
C44 C45 1.337(17) . ?
C44 H44A 0.9400 . ?
C45 C46 1.387(16) . ?
C45 H45A 0.9400 . ?
C46 H46A 0.9400 . ?
Cl1 C3 1.736(15) . ?
Cl2 C3 1.723(14) . ?
Cl3 C3 1.781(16) . ?
C3 H3A 0.9599 . ?
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
O1 Co1 P2 C2 35.8(4) . . . . ?
Br2 Co1 P2 C2 151.6(3) . . . . ?
Br1 Co1 P2 C2 -76.5(3) . . . . ?
O1 Co1 P2 C41 155.4(5) . . . . ?
Br2 Co1 P2 C41 -88.8(4) . . . . ?
Br1 Co1 P2 C41 43.1(4) . . . . ?
O1 Co1 P2 C31 -82.8(4) . . . . ?
Br2 Co1 P2 C31 32.9(4) . . . . ?
Br1 Co1 P2 C31 164.9(4) . . . . ?
C11 P1 O1 Co1 -164.5(6) . . . . ?
C1 P1 O1 Co1 -43.4(7) . . . . ?
C21 P1 O1 Co1 77.2(7) . . . . ?
Br2 Co1 O1 P1 -120.8(5) . . . . ?
Br1 Co1 O1 P1 109.4(5) . . . . ?
P2 Co1 O1 P1 -2.6(6) . . . . ?
O1 P1 C1 C1 -39.6(8) . . . 2 ?
C11 P1 C1 C1 82.1(9) . . . 2 ?
C21 P1 C1 C1 -162.4(7) . . . 2 ?
O1 P1 C1 C2 67.5(9) . . . . ?
C11 P1 C1 C2 -170.9(8) . . . . ?
C21 P1 C1 C2 -55.3(9) . . . . ?
C1 C1 C2 C2 -19.7(9) 2 . . 2 ?
P1 C1 C2 C2 -142.7(8) . . . 2 ?
C1 C1 C2 P2 97.2(9) 2 . . . ?
P1 C1 C2 P2 -25.8(11) . . . . ?
C41 P2 C2 C2 -50.4(6) . . . 2 ?
C31 P2 C2 C2 -158.2(5) . . . 2 ?
Co1 P2 C2 C2 79.9(4) . . . 2 ?
C41 P2 C2 C1 -152.5(8) . . . . ?
C31 P2 C2 C1 99.7(8) . . . . ?
Co1 P2 C2 C1 -22.2(8) . . . . ?
O1 P1 C11 C16 171.6(12) . . . . ?
C1 P1 C11 C16 48.3(14) . . . . ?
C21 P1 C11 C16 -67.6(14) . . . . ?
O1 P1 C11 C12 -13.8(13) . . . . ?
C1 P1 C11 C12 -137.1(11) . . . . ?
C21 P1 C11 C12 107.0(12) . . . . ?
C16 C11 C12 C13 3(2) . . . . ?
P1 C11 C12 C13 -171.7(13) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
C12 C13 C14 C15 -7(3) . . . . ?
C13 C14 C15 C16 6(3) . . . . ?
C14 C15 C16 C11 -1(3) . . . . ?
C12 C11 C16 C15 -3(3) . . . . ?
P1 C11 C16 C15 171.2(15) . . . . ?
O1 P1 C21 C26 9.9(10) . . . . ?
C11 P1 C21 C26 -109.9(9) . . . . ?
C1 P1 C21 C26 133.4(9) . . . . ?
O1 P1 C21 C22 -171.8(8) . . . . ?
C11 P1 C21 C22 68.5(10) . . . . ?
C1 P1 C21 C22 -48.3(10) . . . . ?
C26 C21 C22 C23 2.2(17) . . . . ?
P1 C21 C22 C23 -176.1(9) . . . . ?
C21 C22 C23 C24 -3.1(17) . . . . ?
C22 C23 C24 C25 1.8(18) . . . . ?
C23 C24 C25 C26 0.6(19) . . . . ?
C22 C21 C26 C25 0.0(16) . . . . ?
P1 C21 C26 C25 178.4(9) . . . . ?
C24 C25 C26 C21 -1.5(17) . . . . ?
C2 P2 C31 C36 -167.9(8) . . . . ?
C41 P2 C31 C36 82.6(9) . . . . ?
Co1 P2 C31 C36 -49.8(9) . . . . ?
C2 P2 C31 C32 17.8(11) . . . . ?
C41 P2 C31 C32 -91.7(10) . . . . ?
Co1 P2 C31 C32 135.9(9) . . . . ?
C36 C31 C32 C33 -0.4(17) . . . . ?
P2 C31 C32 C33 173.8(9) . . . . ?
C31 C32 C33 C34 1.9(18) . . . . ?
C32 C33 C34 C35 -3.6(19) . . . . ?
C33 C34 C35 C36 3.8(19) . . . . ?
C34 C35 C36 C31 -2.3(18) . . . . ?
C32 C31 C36 C35 0.6(17) . . . . ?
P2 C31 C36 C35 -174.1(9) . . . . ?
C2 P2 C41 C42 -88.8(10) . . . . ?
C31 P2 C41 C42 23.4(10) . . . . ?
Co1 P2 C41 C42 150.4(8) . . . . ?
C2 P2 C41 C46 90.8(9) . . . . ?
C31 P2 C41 C46 -156.9(8) . . . . ?
Co1 P2 C41 C46 -30.0(10) . . . . ?
C46 C41 C42 C43 1.8(18) . . . . ?
P2 C41 C42 C43 -178.5(10) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 C46 1(2) . . . . ?
C44 C45 C46 C41 -1.4(18) . . . . ?
C42 C41 C46 C45 -0.2(16) . . . . ?
P2 C41 C46 C45 -179.8(9) . . . . ?
