#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000516.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_7000516
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 Cl4 Co2 O2 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H48 Cl8 Co2 O2 P4'
_chemical_formula_weight         1254.312
_chemical_name_common            (Co2Cl4(2,3-trans-dppcbO2))
_chemical_name_systematic        '[Co2Cl4(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                 120.209(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0368(5)
_cell_length_b                   21.9990(7)
_cell_length_c                   13.8403(4)
_cell_measurement_reflns_used    25392
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     5535.3(3)
_computing_cell_refinement       'Denzo and Scalepack'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo and Scalepack'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Kappa CCD'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9313
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Otwinowski et al, 1997'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0487
_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)+(0.0786P)²+31.7231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                2251
_reflns_number_total             5423
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b813720j.txt
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7000516
#BEGIN Tags that were not found in dictionaries:
_diffrn_measured_fraction        0.980
#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 0.58642(4) 0.20336(3) 0.54444(5) 0.0414(2) Uani 1 1 d . . .
Cl1 Cl 0.69093(7) 0.19487(7) 0.53822(12) 0.0560(4) Uani 1 1 d . . .
Cl2 Cl 0.59277(8) 0.21004(7) 0.70916(10) 0.0549(4) Uani 1 1 d . . .
P1 P 0.45422(6) 0.13997(5) 0.34497(9) 0.0303(3) Uani 1 1 d . . .
P2 P 0.51209(6) 0.28918(5) 0.41767(9) 0.0341(3) Uani 1 1 d . . .
O1 O 0.52317(17) 0.13565(14) 0.4562(3) 0.0384(7) Uani 1 1 d . . .
C1 C 0.4634(2) 0.19198(18) 0.2510(3) 0.0275(8) Uani 1 1 d . . .
H1 H 0.4225 0.1843 0.1742 0.033 Uiso 1 1 calc R . .
C2 C 0.4713(2) 0.26228(18) 0.2706(3) 0.0264(8) Uani 1 1 d . . .
H2 H 0.4256 0.2844 0.2189 0.032 Uiso 1 1 calc R . .
C11 C 0.4299(2) 0.0662(2) 0.2804(4) 0.0352(9) Uani 1 1 d . . .
C12 C 0.3753(3) 0.0580(2) 0.1702(4) 0.0485(12) Uani 1 1 d . . .
H12 H 0.3530 0.0918 0.1236 0.058 Uiso 1 1 calc R . .
C13 C 0.3540(3) -0.0003(3) 0.1293(5) 0.0619(15) Uani 1 1 d . . .
H13 H 0.3175 -0.0061 0.0541 0.074 Uiso 1 1 calc R . .
C14 C 0.3857(4) -0.0501(3) 0.1975(5) 0.0640(16) Uani 1 1 d . . .
H14 H 0.3694 -0.0895 0.1698 0.077 Uiso 1 1 calc R . .
C15 C 0.4407(4) -0.0421(2) 0.3051(5) 0.0596(15) Uani 1 1 d . . .
H15 H 0.4635 -0.0761 0.3507 0.071 Uiso 1 1 calc R . .
C16 C 0.4635(3) 0.0158(2) 0.3480(4) 0.0456(11) Uani 1 1 d . . .
H16 H 0.5015 0.0211 0.4224 0.055 Uiso 1 1 calc R . .
C21 C 0.3782(2) 0.16627(19) 0.3572(4) 0.0329(9) Uani 1 1 d . . .
C22 C 0.3854(3) 0.1703(2) 0.4632(4) 0.0393(10) Uani 1 1 d . . .
H22 H 0.4303 0.1608 0.5276 0.047 Uiso 1 1 calc R . .
C23 C 0.3253(3) 0.1884(2) 0.4721(4) 0.0465(12) Uani 1 1 d . . .
H23 H 0.3298 0.1913 0.5430 0.056 Uiso 1 1 calc R . .
C24 C 0.2602(3) 0.2020(2) 0.3796(5) 0.0491(13) Uani 1 1 d . . .
H24 H 0.2200 0.2141 0.3871 0.059 Uiso 1 1 calc R . .
C25 C 0.2521(3) 0.1983(2) 0.2727(5) 0.0494(12) Uani 1 1 d . . .
H25 H 0.2069 0.2079 0.2089 0.059 Uiso 1 1 calc R . .
C26 C 0.3109(3) 0.1805(2) 0.2625(4) 0.0438(11) Uani 1 1 d . . .
H26 H 0.3059 0.1779 0.1912 0.053 Uiso 1 1 calc R . .
C31 C 0.4360(3) 0.3158(2) 0.4345(4) 0.0359(9) Uani 1 1 d . . .
C32 C 0.3665(3) 0.3292(3) 0.3479(5) 0.0482(12) Uani 1 1 d . . .
H32 H 0.3545 0.3219 0.2737 0.058 Uiso 1 1 calc R . .
C33 C 0.3141(3) 0.3537(3) 0.3699(6) 0.0593(15) Uani 1 1 d . . .
H33 H 0.2670 0.3635 0.3105 0.071 Uiso 1 1 calc R . .
C34 C 0.3310(4) 0.3635(3) 0.4783(6) 0.0616(16) Uani 1 1 d . . .
H34 H 0.2955 0.3798 0.4932 0.074 Uiso 1 1 calc R . .
C35 C 0.4000(4) 0.3492(3) 0.5650(5) 0.0630(16) Uani 1 1 d . . .
H35 H 0.4115 0.3562 0.6391 0.076 Uiso 1 1 calc R . .
C36 C 0.4531(3) 0.3248(2) 0.5449(4) 0.0488(12) Uani 1 1 d . . .
H36 H 0.4998 0.3144 0.6046 0.059 Uiso 1 1 calc R . .
C41 C 0.5580(2) 0.3598(2) 0.4196(4) 0.0366(10) Uani 1 1 d . . .
C42 C 0.6314(3) 0.3578(2) 0.4470(4) 0.0469(12) Uani 1 1 d . . .
H42 H 0.6569 0.3206 0.4658 0.056 Uiso 1 1 calc R . .
C43 C 0.6669(3) 0.4109(3) 0.4464(5) 0.0588(15) Uani 1 1 d . . .
H43 H 0.7159 0.4093 0.4622 0.071 Uiso 1 1 calc R . .
C44 C 0.6318(3) 0.4646(3) 0.4234(5) 0.0638(16) Uani 1 1 d . . .
H44 H 0.6570 0.5003 0.4253 0.077 Uiso 1 1 calc R . .
C45 C 0.5579(4) 0.4681(3) 0.3965(6) 0.0693(17) Uani 1 1 d . . .
H45 H 0.5336 0.5058 0.3805 0.083 Uiso 1 1 calc R . .
C46 C 0.5217(3) 0.4156(3) 0.3942(5) 0.0569(14) Uani 1 1 d . . .
H46 H 0.4721 0.4174 0.3753 0.068 Uiso 1 1 calc R . .
Cl3 Cl 0.12568(18) 0.06506(16) 0.2043(2) 0.1323(10) Uani 1 1 d . . .
Cl4 Cl 0.26882(19) 0.0087(3) 0.3269(3) 0.194(2) Uani 1 1 d . . .
C3 C 0.1993(10) 0.0265(9) 0.2107(10) 0.207(8) Uani 1 1 d . . .
H3A H 0.1799 -0.0113 0.1683 0.248 Uiso 1 1 calc R . .
H3B H 0.2172 0.0510 0.1701 0.248 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'
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'
Cl Cl 0.1484 0.1585 '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'
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 Cl2 111.19(10) . . ?
O1 Co1 Cl1 106.42(11) . . ?
Cl2 Co1 Cl1 119.31(7) . . ?
O1 Co1 P2 98.44(10) . . ?
Cl2 Co1 P2 111.20(6) . . ?
Cl1 Co1 P2 108.17(6) . . ?
O1 P1 C21 111.99(19) . . ?
O1 P1 C11 109.9(2) . . ?
C21 P1 C11 107.2(2) . . ?
O1 P1 C1 112.33(18) . . ?
C21 P1 C1 106.65(19) . . ?
C11 P1 C1 108.63(19) . . ?
C41 P2 C31 102.5(2) . . ?
C41 P2 C2 103.66(19) . . ?
C31 P2 C2 106.8(2) . . ?
C41 P2 Co1 119.39(16) . . ?
C31 P2 Co1 115.39(15) . . ?
C2 P2 Co1 107.86(13) . . ?
P1 O1 Co1 126.57(19) . . ?
C1 C1 C2 89.1(2) 2_655 . ?
C1 C1 P1 118.5(3) 2_655 . ?
C2 C1 P1 122.7(3) . . ?
C1 C1 H1 108.3 2_655 . ?
C2 C1 H1 108.3 . . ?
P1 C1 H1 108.3 . . ?
C1 C2 C2 88.34(19) . 2_655 ?
C1 C2 P2 117.0(3) . . ?
C2 C2 P2 112.3(3) 2_655 . ?
C1 C2 H2 112.4 . . ?
C2 C2 H2 112.4 2_655 . ?
P2 C2 H2 112.4 . . ?
C12 C11 C16 119.7(4) . . ?
C12 C11 P1 122.4(4) . . ?
C16 C11 P1 117.6(4) . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.7(5) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C26 C21 C22 119.5(4) . . ?
C26 C21 P1 121.1(3) . . ?
C22 C21 P1 119.3(3) . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.3(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C31 C36 119.9(4) . . ?
C32 C31 P2 124.9(3) . . ?
C36 C31 P2 115.2(4) . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 121.0(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 119.0(5) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
C42 C41 C46 119.2(4) . . ?
C42 C41 P2 119.0(4) . . ?
C46 C41 P2 121.9(4) . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.9(5) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 119.0(6) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C41 120.5(5) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
Cl4 C3 Cl3 121.2(8) . . ?
Cl4 C3 H3A 107.0 . . ?
Cl3 C3 H3A 107.0 . . ?
Cl4 C3 H3B 107.0 . . ?
Cl3 C3 H3B 107.0 . . ?
H3A C3 H3B 106.8 . . ?
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 1.961(3) . ?
Co1 Cl2 2.2204(14) . ?
Co1 Cl1 2.2509(15) . ?
Co1 P2 2.5154(15) . ?
P1 O1 1.495(3) . ?
P1 C21 1.786(4) . ?
P1 C11 1.798(4) . ?
P1 C1 1.813(4) . ?
P2 C41 1.822(4) . ?
P2 C31 1.826(4) . ?
P2 C2 1.863(4) . ?
C1 C1 1.555(8) 2_655 ?
C1 C2 1.564(6) . ?
C1 H1 0.9900 . ?
C2 C2 1.575(7) 2_655 ?
C2 H2 0.9900 . ?
C11 C12 1.384(7) . ?
C11 C16 1.391(7) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.380(9) . ?
C13 H13 0.9400 . ?
C14 C15 1.361(8) . ?
C14 H14 0.9400 . ?
C15 C16 1.386(7) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.397(6) . ?
C21 C22 1.401(6) . ?
C22 C23 1.388(7) . ?
C22 H22 0.9400 . ?
C23 C24 1.357(8) . ?
C23 H23 0.9400 . ?
C24 C25 1.404(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.370(7) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C32 1.377(7) . ?
C31 C36 1.396(7) . ?
C32 C33 1.392(7) . ?
C32 H32 0.9400 . ?
C33 C34 1.373(9) . ?
C33 H33 0.9400 . ?
C34 C35 1.377(9) . ?
C34 H34 0.9400 . ?
C35 C36 1.387(8) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C41 C42 1.394(7) . ?
C41 C46 1.395(8) . ?
C42 C43 1.388(8) . ?
C42 H42 0.9400 . ?
C43 C44 1.344(9) . ?
C43 H43 0.9400 . ?
C44 C45 1.408(9) . ?
C44 H44 0.9400 . ?
C45 C46 1.375(8) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
Cl3 C3 1.729(17) . ?
Cl4 C3 1.584(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
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 C41 -153.74(19) . . . . ?
Cl2 Co1 P2 C41 89.55(17) . . . . ?
Cl1 Co1 P2 C41 -43.29(17) . . . . ?
O1 Co1 P2 C31 83.35(19) . . . . ?
Cl2 Co1 P2 C31 -33.36(18) . . . . ?
Cl1 Co1 P2 C31 -166.19(17) . . . . ?
O1 Co1 P2 C2 -35.95(16) . . . . ?
Cl2 Co1 P2 C2 -152.66(13) . . . . ?
Cl1 Co1 P2 C2 74.51(14) . . . . ?
C21 P1 O1 Co1 -76.9(3) . . . . ?
C11 P1 O1 Co1 164.1(2) . . . . ?
C1 P1 O1 Co1 43.1(3) . . . . ?
Cl2 Co1 O1 P1 119.0(2) . . . . ?
Cl1 Co1 O1 P1 -109.6(2) . . . . ?
P2 Co1 O1 P1 2.3(2) . . . . ?
O1 P1 C1 C1 40.4(4) . . . 2_655 ?
C21 P1 C1 C1 163.4(3) . . . 2_655 ?
C11 P1 C1 C1 -81.4(4) . . . 2_655 ?
O1 P1 C1 C2 -68.6(4) . . . . ?
C21 P1 C1 C2 54.4(4) . . . . ?
C11 P1 C1 C2 169.6(3) . . . . ?
C1 C1 C2 C2 17.1(4) 2_655 . . 2_655 ?
P1 C1 C2 C2 140.9(3) . . . 2_655 ?
C1 C1 C2 P2 -97.2(3) 2_655 . . . ?
P1 C1 C2 P2 26.6(4) . . . . ?
C41 P2 C2 C1 149.6(3) . . . . ?
C31 P2 C2 C1 -102.5(3) . . . . ?
Co1 P2 C2 C1 22.1(3) . . . . ?
C41 P2 C2 C2 49.6(2) . . . 2_655 ?
C31 P2 C2 C2 157.50(19) . . . 2_655 ?
Co1 P2 C2 C2 -77.89(14) . . . 2_655 ?
O1 P1 C11 C12 -169.8(4) . . . . ?
C21 P1 C11 C12 68.4(4) . . . . ?
C1 P1 C11 C12 -46.5(5) . . . . ?
O1 P1 C11 C16 15.9(4) . . . . ?
C21 P1 C11 C16 -106.0(4) . . . . ?
C1 P1 C11 C16 139.1(4) . . . . ?
C16 C11 C12 C13 1.1(8) . . . . ?
P1 C11 C12 C13 -173.1(4) . . . . ?
C11 C12 C13 C14 1.0(9) . . . . ?
C12 C13 C14 C15 -2.7(10) . . . . ?
C13 C14 C15 C16 2.2(10) . . . . ?
C14 C15 C16 C11 -0.1(9) . . . . ?
C12 C11 C16 C15 -1.6(8) . . . . ?
P1 C11 C16 C15 172.9(4) . . . . ?
O1 P1 C21 C26 172.2(4) . . . . ?
C11 P1 C21 C26 -67.2(4) . . . . ?
C1 P1 C21 C26 49.0(4) . . . . ?
O1 P1 C21 C22 -10.5(4) . . . . ?
C11 P1 C21 C22 110.1(4) . . . . ?
C1 P1 C21 C22 -133.7(4) . . . . ?
C26 C21 C22 C23 -0.1(7) . . . . ?
P1 C21 C22 C23 -177.4(4) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C23 C24 C25 C26 0.2(8) . . . . ?
C24 C25 C26 C21 -0.1(8) . . . . ?
C22 C21 C26 C25 0.0(7) . . . . ?
P1 C21 C26 C25 177.3(4) . . . . ?
C41 P2 C31 C32 92.0(5) . . . . ?
C2 P2 C31 C32 -16.7(5) . . . . ?
Co1 P2 C31 C32 -136.5(4) . . . . ?
C41 P2 C31 C36 -85.4(4) . . . . ?
C2 P2 C31 C36 166.0(4) . . . . ?
Co1 P2 C31 C36 46.1(4) . . . . ?
C36 C31 C32 C33 2.2(8) . . . . ?
P2 C31 C32 C33 -175.0(4) . . . . ?
C31 C32 C33 C34 -1.2(9) . . . . ?
C32 C33 C34 C35 0.3(9) . . . . ?
C33 C34 C35 C36 -0.3(9) . . . . ?
C34 C35 C36 C31 1.3(9) . . . . ?
C32 C31 C36 C35 -2.2(8) . . . . ?
P2 C31 C36 C35 175.3(4) . . . . ?
C31 P2 C41 C42 158.2(4) . . . . ?
C2 P2 C41 C42 -90.8(4) . . . . ?
Co1 P2 C41 C42 29.2(4) . . . . ?
C31 P2 C41 C46 -22.0(5) . . . . ?
C2 P2 C41 C46 89.1(4) . . . . ?
Co1 P2 C41 C46 -151.0(4) . . . . ?
C46 C41 C42 C43 -1.3(7) . . . . ?
P2 C41 C42 C43 178.5(4) . . . . ?
C41 C42 C43 C44 2.3(9) . . . . ?
C42 C43 C44 C45 -1.7(10) . . . . ?
C43 C44 C45 C46 0.1(10) . . . . ?
C44 C45 C46 C41 0.9(10) . . . . ?
C42 C41 C46 C45 -0.3(8) . . . . ?
P2 C41 C46 C45 179.9(5) . . . . ?
