#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000521.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_7000521
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 O4 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H48 Cl8 Co2 O4 P4'
_chemical_formula_weight         1286.31
_chemical_name_common            (Co2Cl4(dppcbO4))
_chemical_name_systematic        '[Co2Cl4(dppcbO4)]'
_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                 121.530(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1710(4)
_cell_length_b                   22.5657(6)
_cell_length_c                   13.9413(3)
_cell_measurement_reflns_used    19630
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5677.0(2)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25325
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Otwinowski et al, 1997'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2600.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                4440
_reflns_number_total             6503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813720j.txt
_cod_data_source_block           7a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7000521
#BEGIN Tags that were not found in dictionaries:
_diffrn_measured_fraction        0.984
#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 0.391251(18) 0.187149(16) 0.92713(3) 0.03058(12) Uani 1 1 d . . .
Cl1 Cl 0.28820(4) 0.16992(4) 0.93066(7) 0.0570(3) Uani 1 1 d . . .
Cl2 Cl 0.39476(5) 0.19019(4) 0.77088(6) 0.0498(2) Uani 1 1 d . . .
P1 P 0.54467(4) 0.14617(3) 1.15618(5) 0.02633(17) Uani 1 1 d . . .
P2 P 0.48793(3) 0.30144(3) 1.08982(5) 0.02428(16) Uani 1 1 d . . .
O1 O 0.47503(9) 0.13954(8) 1.04239(15) 0.0340(4) Uani 1 1 d . . .
O2 O 0.42441(9) 0.26480(8) 1.00353(14) 0.0342(4) Uani 1 1 d . . .
C1 C 0.53632(14) 0.19848(11) 1.2487(2) 0.0244(5) Uani 1 1 d . . .
C2 C 0.52863(14) 0.26778(11) 1.2297(2) 0.0238(5) Uani 1 1 d . . .
C11 C 0.57017(14) 0.07502(12) 1.2232(2) 0.0298(6) Uani 1 1 d . . .
C12 C 0.53872(17) 0.02588(14) 1.1548(3) 0.0436(8) Uani 1 1 d . . .
H12A H 0.5022 0.0308 1.0784 0.052 Uiso 1 1 calc R . .
C13 C 0.5611(2) -0.03056(15) 1.1989(3) 0.0590(10) Uani 1 1 d . . .
H13A H 0.5398 -0.0639 1.1524 0.071 Uiso 1 1 calc R . .
C14 C 0.6149(2) -0.03787(16) 1.3119(3) 0.0626(10) Uani 1 1 d . . .
H14A H 0.6308 -0.0760 1.3420 0.075 Uiso 1 1 calc R . .
C15 C 0.64453(19) 0.01081(16) 1.3787(3) 0.0561(9) Uani 1 1 d . . .
H15A H 0.6802 0.0057 1.4555 0.067 Uiso 1 1 calc R . .
C16 C 0.62354(15) 0.06719(14) 1.3366(2) 0.0428(7) Uani 1 1 d . . .
H16A H 0.6450 0.1002 1.3840 0.051 Uiso 1 1 calc R . .
C21 C 0.62165(14) 0.17118(12) 1.1479(2) 0.0301(6) Uani 1 1 d . . .
C22 C 0.68819(14) 0.18659(13) 1.2450(2) 0.0346(7) Uani 1 1 d . . .
H22A H 0.6920 0.1857 1.3153 0.042 Uiso 1 1 calc R . .
C23 C 0.74890(16) 0.20328(14) 1.2379(3) 0.0431(7) Uani 1 1 d . . .
H23A H 0.7941 0.2133 1.3032 0.052 Uiso 1 1 calc R . .
C24 C 0.74201(18) 0.20503(14) 1.1332(3) 0.0468(8) Uani 1 1 d . . .
H24A H 0.7827 0.2168 1.1280 0.056 Uiso 1 1 calc R . .
C25 C 0.67679(18) 0.18991(15) 1.0375(3) 0.0469(8) Uani 1 1 d . . .
H25A H 0.6733 0.1910 0.9675 0.056 Uiso 1 1 calc R . .
C26 C 0.61589(16) 0.17309(13) 1.0431(2) 0.0366(7) Uani 1 1 d . . .
H26A H 0.5711 0.1630 0.9772 0.044 Uiso 1 1 calc R . .
C31 C 0.55807(15) 0.31536(12) 1.0579(2) 0.0299(6) Uani 1 1 d . . .
C32 C 0.53598(17) 0.31562(15) 0.9440(3) 0.0428(7) Uani 1 1 d . . .
H32A H 0.4880 0.3034 0.8888 0.051 Uiso 1 1 calc R . .
C33 C 0.58550(18) 0.33397(18) 0.9135(3) 0.0550(9) Uani 1 1 d . . .
H33A H 0.5711 0.3343 0.8373 0.066 Uiso 1 1 calc R . .
C34 C 0.65574(18) 0.35167(15) 0.9946(3) 0.0501(8) Uani 1 1 d . . .
H34A H 0.6887 0.3648 0.9730 0.060 Uiso 1 1 calc R . .
C35 C 0.67837(17) 0.35043(15) 1.1061(3) 0.0478(8) Uani 1 1 d . . .
H35A H 0.7268 0.3619 1.1608 0.057 Uiso 1 1 calc R . .
C36 C 0.62954(15) 0.33217(14) 1.1382(2) 0.0365(7) Uani 1 1 d . . .
H36A H 0.6451 0.3312 1.2148 0.044 Uiso 1 1 calc R . .
C41 C 0.45219(14) 0.37275(12) 1.0953(2) 0.0283(6) Uani 1 1 d . . .
C42 C 0.49175(16) 0.42473(13) 1.1146(3) 0.0387(7) Uani 1 1 d . . .
H42A H 0.5411 0.4233 1.1325 0.046 Uiso 1 1 calc R . .
C43 C 0.45892(19) 0.47898(14) 1.1078(3) 0.0530(9) Uani 1 1 d . . .
H43A H 0.4857 0.5143 1.1199 0.064 Uiso 1 1 calc R . .
C44 C 0.3869(2) 0.48099(16) 1.0833(3) 0.0581(10) Uani 1 1 d . . .
H44A H 0.3646 0.5177 1.0790 0.070 Uiso 1 1 calc R . .
C45 C 0.34765(18) 0.42970(15) 1.0653(3) 0.0499(8) Uani 1 1 d . . .
H45A H 0.2990 0.4315 1.0507 0.060 Uiso 1 1 calc R . .
C46 C 0.37869(14) 0.37537(14) 1.0684(2) 0.0363(7) Uani 1 1 d . . .
H46A H 0.3507 0.3405 1.0526 0.044 Uiso 1 1 calc R . .
Cl3 Cl 0.75497(17) -0.02140(10) 1.2124(2) 0.1451(9) Uani 0.84 1 d PU . .
Cl3A Cl 0.7200(5) 0.0214(6) 1.1598(8) 0.119(3) Uani 0.16 1 d PDU . .
Cl4 Cl 0.86451(8) 0.07475(8) 1.28935(13) 0.1228(6) Uani 1 1 d U . .
C3 C 0.7799(4) 0.0523(4) 1.2647(7) 0.141(3) Uani 1 1 d D . .
H1 H 0.5800(17) 0.1893(14) 1.327(3) 0.050 Uiso 1 1 d . . .
H2 H 0.5729(17) 0.2891(15) 1.278(3) 0.050 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'
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 O2 97.40(8) . . ?
O1 Co1 Cl2 109.79(6) . . ?
O2 Co1 Cl2 108.44(6) . . ?
O1 Co1 Cl1 110.98(7) . . ?
O2 Co1 Cl1 102.54(6) . . ?
Cl2 Co1 Cl1 124.02(5) . . ?
O1 P1 C21 112.79(12) . . ?
O1 P1 C11 108.80(12) . . ?
C21 P1 C11 106.30(13) . . ?
O1 P1 C1 113.94(11) . . ?
C21 P1 C1 105.69(12) . . ?
C11 P1 C1 108.99(12) . . ?
O2 P2 C31 114.26(12) . . ?
O2 P2 C41 107.89(11) . . ?
C31 P2 C41 106.03(12) . . ?
O2 P2 C2 110.51(12) . . ?
C31 P2 C2 110.35(12) . . ?
C41 P2 C2 107.46(12) . . ?
P1 O1 Co1 140.46(12) . . ?
P2 O2 Co1 146.85(12) . . ?
C1 C1 C2 89.28(13) 2_657 . ?
C1 C1 P1 118.61(17) 2_657 . ?
C2 C1 P1 124.19(18) . . ?
C1 C1 H1 109.1(18) 2_657 . ?
C2 C1 H1 109.7(18) . . ?
P1 C1 H1 105.1(18) . . ?
C1 C2 C2 88.35(13) . 2_657 ?
C1 C2 P2 122.53(18) . . ?
C2 C2 P2 111.0(2) 2_657 . ?
C1 C2 H2 114(2) . . ?
C2 C2 H2 113.7(19) 2_657 . ?
P2 C2 H2 106.5(19) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 P1 116.9(2) . . ?
C16 C11 P1 123.3(2) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.2 . . ?
C15 C16 C11 119.4(3) . . ?
C15 C16 H16A 120.3 . . ?
C11 C16 H16A 120.3 . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 P1 120.6(2) . . ?
C26 C21 P1 119.5(2) . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C25 C26 C21 119.4(3) . . ?
C25 C26 H26A 120.3 . . ?
C21 C26 H26A 120.3 . . ?
C36 C31 C32 119.4(3) . . ?
C36 C31 P2 123.2(2) . . ?
C32 C31 P2 117.0(2) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36A 119.8 . . ?
C31 C36 H36A 119.8 . . ?
C42 C41 C46 119.5(3) . . ?
C42 C41 P2 122.8(2) . . ?
C46 C41 P2 117.4(2) . . ?
C41 C42 C43 120.3(3) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.9 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C45 C46 C41 119.4(3) . . ?
C45 C46 H46A 120.3 . . ?
C41 C46 H46A 120.3 . . ?
Cl3A Cl3 C3 57.1(5) . . ?
Cl3 Cl3A C3 81.0(6) . . ?
Cl3A C3 Cl3 41.9(5) . . ?
Cl3A C3 Cl4 126.2(6) . . ?
Cl3 C3 Cl4 114.4(4) . . ?
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 1.9752(19) . ?
Co1 O2 1.9787(19) . ?
Co1 Cl2 2.2191(10) . ?
Co1 Cl1 2.2417(9) . ?
P1 O1 1.505(2) . ?
P1 C21 1.785(3) . ?
P1 C11 1.793(3) . ?
P1 C1 1.824(3) . ?
P2 O2 1.4990(19) . ?
P2 C31 1.787(3) . ?
P2 C41 1.797(3) . ?
P2 C2 1.834(3) . ?
C1 C1 1.558(5) 2_657 ?
C1 C2 1.580(4) . ?
C1 H1 1.02(3) . ?
C2 C2 1.584(5) 2_657 ?
C2 H2 0.95(3) . ?
C11 C12 1.385(4) . ?
C11 C16 1.393(4) . ?
C12 C13 1.386(4) . ?
C12 H12A 0.9400 . ?
C13 C14 1.389(5) . ?
C13 H13A 0.9400 . ?
C14 C15 1.363(5) . ?
C14 H14A 0.9400 . ?
C15 C16 1.374(4) . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C21 C22 1.394(4) . ?
C21 C26 1.402(4) . ?
C22 C23 1.392(4) . ?
C22 H22A 0.9400 . ?
C23 C24 1.390(5) . ?
C23 H23A 0.9400 . ?
C24 C25 1.370(4) . ?
C24 H24A 0.9400 . ?
C25 C26 1.385(4) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C31 C36 1.384(4) . ?
C31 C32 1.402(4) . ?
C32 C33 1.384(4) . ?
C32 H32A 0.9400 . ?
C33 C34 1.375(5) . ?
C33 H33A 0.9400 . ?
C34 C35 1.367(5) . ?
C34 H34A 0.9400 . ?
C35 C36 1.386(4) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C41 C42 1.383(4) . ?
C41 C46 1.398(4) . ?
C42 C43 1.386(4) . ?
C42 H42A 0.9400 . ?
C43 C44 1.379(5) . ?
C43 H43A 0.9400 . ?
C44 C45 1.369(5) . ?
C44 H44A 0.9400 . ?
C45 C46 1.381(4) . ?
C45 H45A 0.9400 . ?
C46 H46A 0.9400 . ?
Cl3 Cl3A 1.204(11) . ?
Cl3 C3 1.782(8) . ?
Cl3A C3 1.515(10) . ?
Cl4 C3 1.714(7) . ?
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
C21 P1 O1 Co1 -84.0(2) . . . . ?
C11 P1 O1 Co1 158.33(18) . . . . ?
C1 P1 O1 Co1 36.5(2) . . . . ?
O2 Co1 O1 P1 2.3(2) . . . . ?
Cl2 Co1 O1 P1 115.00(18) . . . . ?
Cl1 Co1 O1 P1 -104.21(19) . . . . ?
C31 P2 O2 Co1 64.4(3) . . . . ?
C41 P2 O2 Co1 -177.9(2) . . . . ?
C2 P2 O2 Co1 -60.7(2) . . . . ?
O1 Co1 O2 P2 20.5(2) . . . . ?
Cl2 Co1 O2 P2 -93.2(2) . . . . ?
Cl1 Co1 O2 P2 134.0(2) . . . . ?
O1 P1 C1 C1 41.2(2) . . . 2_657 ?
C21 P1 C1 C1 165.56(19) . . . 2_657 ?
C11 P1 C1 C1 -80.6(2) . . . 2_657 ?
O1 P1 C1 C2 -69.5(2) . . . . ?
C21 P1 C1 C2 54.9(2) . . . . ?
C11 P1 C1 C2 168.8(2) . . . . ?
C1 C1 C2 C2 16.4(3) 2_657 . . 2_657 ?
P1 C1 C2 C2 141.2(2) . . . 2_657 ?
C1 C1 C2 P2 -97.6(2) 2_657 . . . ?
P1 C1 C2 P2 27.2(3) . . . . ?
O2 P2 C2 C1 37.2(2) . . . . ?
C31 P2 C2 C1 -90.2(2) . . . . ?
C41 P2 C2 C1 154.65(19) . . . . ?
O2 P2 C2 C2 -64.85(14) . . . 2_657 ?
C31 P2 C2 C2 167.81(13) . . . 2_657 ?
C41 P2 C2 C2 52.63(15) . . . 2_657 ?
O1 P1 C11 C12 17.7(3) . . . . ?
C21 P1 C11 C12 -104.1(2) . . . . ?
C1 P1 C11 C12 142.5(2) . . . . ?
O1 P1 C11 C16 -167.7(2) . . . . ?
C21 P1 C11 C16 70.6(3) . . . . ?
C1 P1 C11 C16 -42.9(3) . . . . ?
C16 C11 C12 C13 -0.8(5) . . . . ?
P1 C11 C12 C13 174.0(3) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C14 C15 C16 C11 0.7(6) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
P1 C11 C16 C15 -174.1(3) . . . . ?
O1 P1 C21 C22 172.3(2) . . . . ?
C11 P1 C21 C22 -68.6(2) . . . . ?
C1 P1 C21 C22 47.2(3) . . . . ?
O1 P1 C21 C26 -10.2(3) . . . . ?
C11 P1 C21 C26 108.9(2) . . . . ?
C1 P1 C21 C26 -135.3(2) . . . . ?
C26 C21 C22 C23 -0.6(4) . . . . ?
P1 C21 C22 C23 176.9(2) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C21 -0.5(5) . . . . ?
C22 C21 C26 C25 0.5(4) . . . . ?
P1 C21 C26 C25 -177.1(2) . . . . ?
O2 P2 C31 C36 -160.2(2) . . . . ?
C41 P2 C31 C36 81.1(3) . . . . ?
C2 P2 C31 C36 -35.0(3) . . . . ?
O2 P2 C31 C32 27.3(3) . . . . ?
C41 P2 C31 C32 -91.4(2) . . . . ?
C2 P2 C31 C32 152.6(2) . . . . ?
C36 C31 C32 C33 -1.4(5) . . . . ?
P2 C31 C32 C33 171.3(3) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C32 C33 C34 C35 1.3(6) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C32 C31 C36 C35 1.5(4) . . . . ?
P2 C31 C36 C35 -170.8(2) . . . . ?
O2 P2 C41 C42 -145.0(2) . . . . ?
C31 P2 C41 C42 -22.2(3) . . . . ?
C2 P2 C41 C42 95.8(3) . . . . ?
O2 P2 C41 C46 29.0(2) . . . . ?
C31 P2 C41 C46 151.8(2) . . . . ?
C2 P2 C41 C46 -90.2(2) . . . . ?
C46 C41 C42 C43 0.2(4) . . . . ?
P2 C41 C42 C43 174.1(2) . . . . ?
C41 C42 C43 C44 1.0(5) . . . . ?
C42 C43 C44 C45 -0.3(6) . . . . ?
C43 C44 C45 C46 -1.7(6) . . . . ?
C44 C45 C46 C41 2.9(5) . . . . ?
C42 C41 C46 C45 -2.1(4) . . . . ?
P2 C41 C46 C45 -176.4(2) . . . . ?
