#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:15:54 +0100 (jue 24 de mar de 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000522.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_7000522
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 O4 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H48 Br4 Cl4 Co2 O4 P4'
_chemical_formula_weight         1464.13
_chemical_name_common            (Co2Br4(dppcbO4))
_chemical_name_systematic        '[Co2Br4(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                 120.084(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2304(3)
_cell_length_b                   22.5106(3)
_cell_length_c                   14.0664(3)
_cell_measurement_reflns_used    40954
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5816.89(18)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0633
_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            23998
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.655
_exptl_absorpt_correction_T_max  0.165
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Otwinowski et al, 1997'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2904.0
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0762P)²+14.3536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                4955
_reflns_number_total             6688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813720j.txt
_cod_data_source_block           7b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7000522
#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 0.39754(3) 0.19086(3) 0.43381(5) 0.02329(17) Uani 1 1 d . . .
Br1 Br 0.28689(3) 0.17299(3) 0.43312(5) 0.0527(2) Uani 1 1 d . . .
Br2 Br 0.40466(3) 0.19396(2) 0.27210(4) 0.04071(18) Uani 1 1 d . . .
P1 P 0.54488(6) 0.14894(5) 0.65632(9) 0.0193(2) Uani 1 1 d . . .
P2 P 0.49072(6) 0.30449(5) 0.59369(9) 0.0174(2) Uani 1 1 d . . .
O1 O 0.42885(18) 0.26783(14) 0.5091(3) 0.0292(7) Uani 1 1 d . . .
O2 O 0.47697(18) 0.14258(14) 0.5464(3) 0.0281(7) Uani 1 1 d . . .
C1 C 0.5361(2) 0.20145(17) 0.7477(3) 0.0161(8) Uani 1 1 d . . .
C2 C 0.5287(2) 0.27084(17) 0.7306(3) 0.0153(8) Uani 1 1 d . . .
C11 C 0.5693(3) 0.07766(19) 0.7227(4) 0.0243(9) Uani 1 1 d . . .
C12 C 0.5376(3) 0.0284(2) 0.6535(5) 0.0407(13) Uani 1 1 d . . .
H12A H 0.5019 0.0333 0.5793 0.049 Uiso 1 1 calc R . .
C13 C 0.5606(4) -0.0278(3) 0.6981(6) 0.064(2) Uani 1 1 d . . .
H13A H 0.5407 -0.0614 0.6528 0.077 Uiso 1 1 calc R . .
C14 C 0.6121(4) -0.0356(3) 0.8071(6) 0.065(2) Uani 1 1 d . . .
H14A H 0.6268 -0.0741 0.8357 0.078 Uiso 1 1 calc R . .
C15 C 0.6422(4) 0.0136(3) 0.8747(5) 0.0568(18) Uani 1 1 d . . .
H15A H 0.6769 0.0085 0.9494 0.068 Uiso 1 1 calc R . .
C16 C 0.6209(3) 0.0702(2) 0.8320(4) 0.0367(12) Uani 1 1 d . . .
H16A H 0.6417 0.1035 0.8775 0.044 Uiso 1 1 calc R . .
C21 C 0.6211(2) 0.17357(19) 0.6466(4) 0.0233(9) Uani 1 1 d . . .
C22 C 0.6864(3) 0.1888(2) 0.7405(4) 0.0292(10) Uani 1 1 d . . .
H22A H 0.6892 0.1887 0.8093 0.035 Uiso 1 1 calc R . .
C23 C 0.7474(3) 0.2042(2) 0.7335(5) 0.0369(12) Uani 1 1 d . . .
H23A H 0.7917 0.2137 0.7968 0.044 Uiso 1 1 calc R . .
C24 C 0.7412(3) 0.2051(3) 0.6305(5) 0.0420(13) Uani 1 1 d . . .
H24A H 0.7818 0.2161 0.6247 0.050 Uiso 1 1 calc R . .
C25 C 0.6776(3) 0.1906(2) 0.5370(5) 0.0405(13) Uani 1 1 d . . .
H25A H 0.6751 0.1913 0.4683 0.049 Uiso 1 1 calc R . .
C26 C 0.6166(3) 0.1748(2) 0.5448(4) 0.0337(11) Uani 1 1 d . . .
H26A H 0.5726 0.1651 0.4811 0.040 Uiso 1 1 calc R . .
C31 C 0.4546(2) 0.37618(19) 0.5982(4) 0.0213(9) Uani 1 1 d . . .
C32 C 0.4941(3) 0.4282(2) 0.6183(5) 0.0341(11) Uani 1 1 d . . .
H32A H 0.5432 0.4270 0.6369 0.041 Uiso 1 1 calc R . .
C33 C 0.4606(4) 0.4822(2) 0.6109(6) 0.0529(17) Uani 1 1 d . . .
H33A H 0.4869 0.5177 0.6232 0.063 Uiso 1 1 calc R . .
C34 C 0.3893(4) 0.4840(3) 0.5857(6) 0.0554(17) Uani 1 1 d . . .
H34A H 0.3669 0.5208 0.5806 0.067 Uiso 1 1 calc R . .
C35 C 0.3507(3) 0.4326(3) 0.5681(6) 0.0459(15) Uani 1 1 d . . .
H35A H 0.3024 0.4340 0.5535 0.055 Uiso 1 1 calc R . .
C36 C 0.3824(3) 0.3786(2) 0.5716(4) 0.0309(11) Uani 1 1 d . . .
H36A H 0.3551 0.3435 0.5560 0.037 Uiso 1 1 calc R . .
C41 C 0.5612(3) 0.31890(19) 0.5620(4) 0.0239(9) Uani 1 1 d . . .
C42 C 0.6309(3) 0.3342(2) 0.6404(5) 0.0341(11) Uani 1 1 d . . .
H42A H 0.6452 0.3327 0.7153 0.041 Uiso 1 1 calc R . .
C43 C 0.6803(3) 0.3519(3) 0.6080(6) 0.0450(14) Uani 1 1 d . . .
H43A H 0.7281 0.3625 0.6612 0.054 Uiso 1 1 calc R . .
C44 C 0.6593(4) 0.3539(3) 0.4987(6) 0.0468(15) Uani 1 1 d . . .
H44A H 0.6926 0.3667 0.4774 0.056 Uiso 1 1 calc R . .
C45 C 0.5908(4) 0.3376(3) 0.4205(5) 0.0469(15) Uani 1 1 d . . .
H45A H 0.5772 0.3385 0.3458 0.056 Uiso 1 1 calc R . .
C46 C 0.5406(3) 0.3196(2) 0.4516(5) 0.0374(12) Uani 1 1 d . . .
H46A H 0.4933 0.3081 0.3981 0.045 Uiso 1 1 calc R . .
H1 H 0.580(4) 0.199(3) 0.829(6) 0.050 Uiso 1 1 d . . .
H2 H 0.573(4) 0.292(3) 0.780(5) 0.050 Uiso 1 1 d . . .
Cl1 Cl 0.7508(4) -0.0180(2) 0.7050(5) 0.196(2) Uani 1 1 d DU . .
Cl2 Cl 0.86491(17) 0.07475(18) 0.7944(3) 0.1303(12) Uani 1 1 d DU . .
C3 C 0.7690(8) 0.0482(5) 0.744(2) 0.184(2) Uani 1 1 d D . .
H3A H 0.7582 0.0541 0.8037 0.451 Uiso 1 1 calc R . .
H3B H 0.7358 0.0738 0.6832 0.451 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'
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
O2 Co1 O1 97.57(14) . . ?
O2 Co1 Br2 110.50(11) . . ?
O1 Co1 Br2 109.06(10) . . ?
O2 Co1 Br1 110.92(11) . . ?
O1 Co1 Br1 102.58(11) . . ?
Br2 Co1 Br1 122.85(4) . . ?
O2 P1 C21 113.0(2) . . ?
O2 P1 C11 109.1(2) . . ?
C21 P1 C11 106.3(2) . . ?
O2 P1 C1 113.77(19) . . ?
C21 P1 C1 105.7(2) . . ?
C11 P1 C1 108.5(2) . . ?
O1 P2 C41 114.2(2) . . ?
O1 P2 C31 107.6(2) . . ?
C41 P2 C31 105.6(2) . . ?
O1 P2 C2 110.73(19) . . ?
C41 P2 C2 110.7(2) . . ?
C31 P2 C2 107.64(19) . . ?
P2 O1 Co1 146.8(2) . . ?
P1 O2 Co1 140.4(2) . . ?
C1 C1 C2 89.0(2) 2_656 . ?
C1 C1 P1 118.5(3) 2_656 . ?
C2 C1 P1 124.9(3) . . ?
C1 C1 H1 108(4) 2_656 . ?
C2 C1 H1 101(3) . . ?
P1 C1 H1 112(3) . . ?
C2 C2 C1 89.0(2) 2_656 . ?
C2 C2 P2 110.9(3) 2_656 . ?
C1 C2 P2 121.8(3) . . ?
C2 C2 H2 113(4) 2_656 . ?
C1 C2 H2 113(4) . . ?
P2 C2 H2 108(4) . . ?
C16 C11 C12 120.8(4) . . ?
C16 C11 P1 123.3(4) . . ?
C12 C11 P1 115.6(4) . . ?
C13 C12 C11 118.0(5) . . ?
C13 C12 H12A 121.0 . . ?
C11 C12 H12A 121.0 . . ?
C14 C13 C12 121.5(6) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C11 120.0(5) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C26 C21 C22 119.6(4) . . ?
C26 C21 P1 119.4(4) . . ?
C22 C21 P1 120.9(4) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 118.2(5) . . ?
C24 C23 H23A 120.9 . . ?
C22 C23 H23A 120.9 . . ?
C25 C24 C23 122.1(5) . . ?
C25 C24 H24A 118.9 . . ?
C23 C24 H24A 118.9 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.4 . . ?
C21 C26 C25 119.9(5) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.0 . . ?
C32 C31 C36 119.7(4) . . ?
C32 C31 P2 122.7(4) . . ?
C36 C31 P2 117.3(3) . . ?
C31 C32 C33 119.5(5) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C31 120.0(5) . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C42 C41 C46 120.3(5) . . ?
C42 C41 P2 122.9(4) . . ?
C46 C41 P2 116.6(4) . . ?
C41 C42 C43 119.6(5) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C45 C44 C43 120.8(5) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C44 C45 C46 119.8(5) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C41 C46 C45 119.4(6) . . ?
C41 C46 H46A 120.3 . . ?
C45 C46 H46A 120.3 . . ?
Cl1 C3 Cl2 117.5(6) . . ?
Cl1 C3 H3A 108.1 . . ?
Cl2 C3 H3A 108.1 . . ?
Cl1 C3 H3B 107.6 . . ?
Cl2 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
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 O2 1.963(3) . ?
Co1 O1 1.965(3) . ?
Co1 Br2 2.3551(9) . ?
Co1 Br1 2.3786(9) . ?
P1 O2 1.502(3) . ?
P1 C21 1.780(5) . ?
P1 C11 1.797(4) . ?
P1 C1 1.824(4) . ?
P2 O1 1.502(3) . ?
P2 C41 1.792(5) . ?
P2 C31 1.802(4) . ?
P2 C2 1.838(4) . ?
C1 C1 1.564(8) 2_656 ?
C1 C2 1.576(5) . ?
C1 H1 1.05(7) . ?
C2 C2 1.564(8) 2_656 ?
C2 H2 0.97(7) . ?
C11 C16 1.380(7) . ?
C11 C12 1.405(7) . ?
C12 C13 1.388(8) . ?
C12 H12A 0.9400 . ?
C13 C14 1.377(10) . ?
C13 H13A 0.9400 . ?
C14 C15 1.390(9) . ?
C14 H14A 0.9400 . ?
C15 C16 1.384(8) . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C21 C26 1.387(7) . ?
C21 C22 1.396(7) . ?
C22 C23 1.391(7) . ?
C22 H22A 0.9400 . ?
C23 C24 1.386(8) . ?
C23 H23A 0.9400 . ?
C24 C25 1.370(9) . ?
C24 H24A 0.9400 . ?
C25 C26 1.399(8) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C31 C32 1.385(6) . ?
C31 C36 1.385(7) . ?
C32 C33 1.383(7) . ?
C32 H32A 0.9400 . ?
C33 C34 1.372(9) . ?
C33 H33A 0.9400 . ?
C34 C35 1.368(9) . ?
C34 H34A 0.9400 . ?
C35 C36 1.378(7) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C41 C42 1.375(7) . ?
C41 C46 1.386(7) . ?
C42 C43 1.395(7) . ?
C42 H42A 0.9400 . ?
C43 C44 1.370(9) . ?
C43 H43A 0.9400 . ?
C44 C45 1.363(10) . ?
C44 H44A 0.9400 . ?
C45 C46 1.400(8) . ?
C45 H45A 0.9400 . ?
C46 H46A 0.9400 . ?
Cl1 C3 1.570(13) . ?
Cl2 C3 1.887(14) . ?
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
C41 P2 O1 Co1 64.0(4) . . . . ?
C31 P2 O1 Co1 -179.1(4) . . . . ?
C2 P2 O1 Co1 -61.7(4) . . . . ?
O2 Co1 O1 P2 22.4(4) . . . . ?
Br2 Co1 O1 P2 -92.4(4) . . . . ?
Br1 Co1 O1 P2 135.9(4) . . . . ?
C21 P1 O2 Co1 -81.3(4) . . . . ?
C11 P1 O2 Co1 160.6(3) . . . . ?
C1 P1 O2 Co1 39.3(4) . . . . ?
O1 Co1 O2 P1 -1.1(4) . . . . ?
Br2 Co1 O2 P1 112.5(3) . . . . ?
Br1 Co1 O2 P1 -107.7(3) . . . . ?
O2 P1 C1 C1 41.3(4) . . . 2_656 ?
C21 P1 C1 C1 165.9(3) . . . 2_656 ?
C11 P1 C1 C1 -80.4(4) . . . 2_656 ?
O2 P1 C1 C2 -69.4(4) . . . . ?
C21 P1 C1 C2 55.2(4) . . . . ?
C11 P1 C1 C2 168.9(3) . . . . ?
C1 C1 C2 C2 15.4(4) 2_656 . . 2_656 ?
P1 C1 C2 C2 140.1(3) . . . 2_656 ?
C1 C1 C2 P2 -98.7(4) 2_656 . . . ?
P1 C1 C2 P2 26.0(5) . . . . ?
O1 P2 C2 C2 -64.6(2) . . . 2_656 ?
C41 P2 C2 C2 167.7(2) . . . 2_656 ?
C31 P2 C2 C2 52.7(3) . . . 2_656 ?
O1 P2 C2 C1 37.7(4) . . . . ?
C41 P2 C2 C1 -90.0(3) . . . . ?
C31 P2 C2 C1 155.0(3) . . . . ?
O2 P1 C11 C16 -167.9(4) . . . . ?
C21 P1 C11 C16 69.8(5) . . . . ?
C1 P1 C11 C16 -43.5(5) . . . . ?
O2 P1 C11 C12 18.2(5) . . . . ?
C21 P1 C11 C12 -104.0(4) . . . . ?
C1 P1 C11 C12 142.7(4) . . . . ?
C16 C11 C12 C13 -0.9(9) . . . . ?
P1 C11 C12 C13 173.1(6) . . . . ?
C11 C12 C13 C14 1.0(12) . . . . ?
C12 C13 C14 C15 -0.2(13) . . . . ?
C13 C14 C15 C16 -0.7(13) . . . . ?
C14 C15 C16 C11 0.8(11) . . . . ?
C12 C11 C16 C15 0.0(9) . . . . ?
P1 C11 C16 C15 -173.5(5) . . . . ?
O2 P1 C21 C26 -10.9(4) . . . . ?
C11 P1 C21 C26 108.8(4) . . . . ?
C1 P1 C21 C26 -136.0(4) . . . . ?
O2 P1 C21 C22 172.2(4) . . . . ?
C11 P1 C21 C22 -68.1(4) . . . . ?
C1 P1 C21 C22 47.1(4) . . . . ?
C26 C21 C22 C23 -1.3(7) . . . . ?
P1 C21 C22 C23 175.6(4) . . . . ?
C21 C22 C23 C24 1.3(8) . . . . ?
C22 C23 C24 C25 -1.0(8) . . . . ?
C23 C24 C25 C26 0.6(9) . . . . ?
C22 C21 C26 C25 0.8(7) . . . . ?
P1 C21 C26 C25 -176.1(4) . . . . ?
C24 C25 C26 C21 -0.5(8) . . . . ?
O1 P2 C31 C32 -145.8(4) . . . . ?
C41 P2 C31 C32 -23.4(5) . . . . ?
C2 P2 C31 C32 94.9(4) . . . . ?
O1 P2 C31 C36 29.0(4) . . . . ?
C41 P2 C31 C36 151.4(4) . . . . ?
C2 P2 C31 C36 -90.3(4) . . . . ?
C36 C31 C32 C33 -0.4(8) . . . . ?
P2 C31 C32 C33 174.3(5) . . . . ?
C31 C32 C33 C34 1.1(10) . . . . ?
C32 C33 C34 C35 0.2(11) . . . . ?
C33 C34 C35 C36 -2.3(11) . . . . ?
C34 C35 C36 C31 3.1(9) . . . . ?
C32 C31 C36 C35 -1.7(8) . . . . ?
P2 C31 C36 C35 -176.6(4) . . . . ?
O1 P2 C41 C42 -158.6(4) . . . . ?
C31 P2 C41 C42 83.4(4) . . . . ?
C2 P2 C41 C42 -32.8(5) . . . . ?
O1 P2 C41 C46 27.5(4) . . . . ?
C31 P2 C41 C46 -90.5(4) . . . . ?
C2 P2 C41 C46 153.3(4) . . . . ?
C46 C41 C42 C43 1.6(8) . . . . ?
P2 C41 C42 C43 -172.0(4) . . . . ?
C41 C42 C43 C44 -0.1(8) . . . . ?
C42 C43 C44 C45 -1.3(9) . . . . ?
C43 C44 C45 C46 1.2(9) . . . . ?
C42 C41 C46 C45 -1.7(8) . . . . ?
P2 C41 C46 C45 172.3(4) . . . . ?
C44 C45 C46 C41 0.4(9) . . . . ?
