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#$Date: 2025-01-07 12:11:53 +0200 (Tue, 07 Jan 2025) $
#$Revision: 297170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/28/7012842.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_7012842
loop_
_publ_author_name
'Iwatsuki, Satoshi'
'Kashiwamura, Shinsaku'
'Kashiwabara, Kazuo'
'Suzuki, Takayoshi'
'Takagi, Hideo D.'
_publ_section_title
;
 Syntheses, crystal structures and isomerization kinetics of a series
 of [Co(dtc)₂{P(OMe)₃₋ₙPhₙ}₂]⁺ (n = 0--2) complexes
 (dtc⁻ = N,N-dimethyldithiocarbamate): role of σ-donicity, π-acidity,
 and cone angle of the P-ligands in the trans influence and trans effect
;
_journal_coden_ASTM              DTARAF
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2280
_journal_page_last               2292
_journal_paper_doi               10.1039/b301712e
_journal_year                    2003
_chemical_formula_moiety         'C12 H30 Co N2 O6 P2 S4 1+, B F4 1-'
_chemical_formula_sum            'C12 H30 B Co F4 N2 O6 P2 S4'
_chemical_formula_weight         634.30
_chemical_name_common            trans-[Co(dtc)₂{P(OMe)₃}₂]BF₄
_chemical_name_systematic
; 
trans-Bis(dimethyldithiocarbamato)bis(trimethylphosphite)cobalt(III)
Tetrafluoroborate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.669(16)
_cell_angle_beta                 109.066(14)
_cell_angle_gamma                107.363(16)
_cell_formula_units_Z            2
_cell_length_a                   11.170(2)
_cell_length_b                   12.212(2)
_cell_length_c                   12.319(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1328.8(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    'ORTEP in teXsan'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8122
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        6.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1102P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                3622
_reflns_number_total             7753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b301712e.txt
_cod_data_source_block           trPOMe3
_cod_original_cell_volume        1328.7(4)
_cod_database_code               7012842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.5000 0.5000 0.0404(2) Uani 1 2 d S . .
Co2 Co 0.5000 1.0000 1.0000 0.0442(2) Uani 1 2 d S . .
S1 S 0.44637(14) 0.36499(11) 0.29292(11) 0.0534(3) Uani 1 1 d . . .
S2 S 0.38713(13) 0.57735(12) 0.37797(11) 0.0530(3) Uani 1 1 d . . .
S3 S 0.30940(13) 1.01075(12) 1.02143(13) 0.0576(3) Uani 1 1 d . . .
S4 S 0.34678(13) 0.78650(11) 0.91940(11) 0.0554(3) Uani 1 1 d . . .
P1 P 0.70481(13) 0.63124(13) 0.52110(12) 0.0568(3) Uani 1 1 d . . .
P2 P 0.59468(13) 1.00377(12) 1.19303(11) 0.0526(3) Uani 1 1 d . . .
F1 F 0.0375(9) 0.6594(6) 0.3159(8) 0.186(3) Uani 1 1 d . . .
F2 F -0.0336(8) 0.7528(10) 0.2045(8) 0.222(4) Uani 1 1 d . . .
F3 F 0.1475(14) 0.8524(7) 0.3816(8) 0.334(8) Uani 1 1 d . . .
F4 F 0.1392(13) 0.7242(14) 0.2170(14) 0.331(7) Uani 1 1 d . . .
O1 O 0.8201(4) 0.5804(6) 0.5512(6) 0.1088(17) Uani 1 1 d . . .
O2 O 0.7932(5) 0.7747(5) 0.6387(5) 0.1052(16) Uani 1 1 d . . .
O3 O 0.6957(5) 0.6560(5) 0.4028(4) 0.0951(14) Uani 1 1 d . . .
O4 O 0.7192(3) 1.1360(3) 1.3170(3) 0.0601(8) Uani 1 1 d . . .
O5 O 0.6722(5) 0.9132(4) 1.1946(4) 0.0822(12) Uani 1 1 d . . .
O6 O 0.4814(4) 0.9515(5) 1.2346(4) 0.0902(14) Uani 1 1 d . . .
N1 N 0.3401(4) 0.4524(4) 0.1309(4) 0.0588(10) Uani 1 1 d . . .
N2 N 0.1068(4) 0.7692(4) 0.9349(4) 0.0659(11) Uani 1 1 d . . .
C1 C 0.3831(4) 0.4628(4) 0.2480(4) 0.0477(9) Uani 1 1 d . . .
C2 C 0.3467(7) 0.3533(7) 0.0273(5) 0.0832(17) Uani 1 1 d . . .
H2A H 0.2692 0.2690 -0.0076 0.100 Uiso 1 1 calc R . .
H2B H 0.4355 0.3508 0.0635 0.100 Uiso 1 1 calc R . .
H2C H 0.3399 0.3755 -0.0414 0.100 Uiso 1 1 calc R . .
C3 C 0.2947(7) 0.5438(6) 0.0988(6) 0.0813(17) Uani 1 1 d . . .
H3A H 0.3686 0.6034 0.0936 0.101 Uiso 1 1 calc R . .
H3B H 0.2767 0.5922 0.1658 0.101 Uiso 1 1 calc R . .
H3C H 0.2093 0.4956 0.0161 0.101 Uiso 1 1 calc R . .
C4 C 0.2350(5) 0.8449(4) 0.9560(4) 0.0511(10) Uani 1 1 d . . .
C5 C 0.0155(6) 0.8269(7) 0.9645(7) 0.0878(19) Uani 1 1 d . . .
H5A H 0.0417 0.8590 1.0557 0.108 Uiso 1 1 calc R . .
H5B H -0.0824 0.7614 0.9123 0.108 Uiso 1 1 calc R . .
H5C H 0.0278 0.8979 0.9448 0.108 Uiso 1 1 calc R . .
C6 C 0.0510(6) 0.6282(6) 0.8822(7) 0.090(2) Uani 1 1 d . . .
H6A H -0.0456 0.5853 0.8136 0.109 Uiso 1 1 calc R . .
H6B H 0.0536 0.6064 0.9506 0.109 Uiso 1 1 calc R . .
H6C H 0.1082 0.5998 0.8475 0.109 Uiso 1 1 calc R . .
C11 C 0.7394(14) 0.634(2) 0.3210(14) 0.361(15) Uani 1 1 d . . .
H11A H 0.7472 0.5542 0.3025 0.295 Uiso 1 1 calc R . .
H11B H 0.8312 0.7050 0.3555 0.295 Uiso 1 1 calc R . .
H11C H 0.6735 0.6255 0.2419 0.295 Uiso 1 1 calc R . .
C17 C 0.7444(11) 0.8687(7) 0.6467(9) 0.131(3) Uani 1 1 d . . .
H17A H 0.8231 0.9545 0.7068 0.158 Uiso 1 1 calc R . .
H17B H 0.6751 0.8544 0.6771 0.158 Uiso 1 1 calc R . .
H17C H 0.7014 0.8617 0.5616 0.158 Uiso 1 1 calc R . .
C23 C 0.9647(7) 0.6483(11) 0.5804(9) 0.142(4) Uani 1 1 d . . .
H23A H 1.0174 0.6053 0.6093 0.167 Uiso 1 1 calc R . .
H23B H 1.0068 0.7368 0.6484 0.167 Uiso 1 1 calc R . .
H23C H 0.9671 0.6483 0.5032 0.167 Uiso 1 1 calc R . .
C31 C 0.5119(8) 0.9319(8) 1.3474(6) 0.110(3) Uani 1 1 d . . .
H31A H 0.4490 0.9465 1.3818 0.135 Uiso 1 1 calc R . .
H31B H 0.6089 0.9923 1.4132 0.135 Uiso 1 1 calc R . .
H31C H 0.4982 0.8439 1.3226 0.135 Uiso 1 1 calc R . .
C37 C 0.8179(10) 0.9578(9) 1.2827(8) 0.173(6) Uani 1 1 d . . .
H37A H 0.8369 0.8841 1.2708 0.184 Uiso 1 1 calc R . .
H37B H 0.8360 1.0034 1.3712 0.184 Uiso 1 1 calc R . .
H37C H 0.8788 1.0157 1.2651 0.184 Uiso 1 1 calc R . .
C43 C 0.6901(7) 1.2400(6) 1.3831(6) 0.0817(17) Uani 1 1 d . . .
H43A H 0.7544 1.2849 1.4754 0.102 Uiso 1 1 calc R . .
H43B H 0.5937 1.2034 1.3680 0.102 Uiso 1 1 calc R . .
H43C H 0.7032 1.3006 1.3494 0.102 Uiso 1 1 calc R . .
B1 B 0.0745(7) 0.7493(7) 0.2780(7) 0.0721(17) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
P1 Co1 P1 180.0 2_666 . ?
P1 Co1 S1 92.41(5) 2_666 . ?
P1 Co1 S1 87.59(5) . . ?
P1 Co1 S1 87.59(5) 2_666 2_666 ?
P1 Co1 S1 92.41(5) . 2_666 ?
S1 Co1 S1 180.00(4) . 2_666 ?
P1 Co1 S2 88.25(5) 2_666 2_666 ?
P1 Co1 S2 91.75(5) . 2_666 ?
S1 Co1 S2 103.58(4) . 2_666 ?
S1 Co1 S2 76.42(4) 2_666 2_666 ?
P1 Co1 S2 91.75(5) 2_666 . ?
P1 Co1 S2 88.25(5) . . ?
S1 Co1 S2 76.42(4) . . ?
S1 Co1 S2 103.58(4) 2_666 . ?
S2 Co1 S2 180.0 2_666 . ?
P2 Co2 P2 180.00(7) 2_677 . ?
P2 Co2 S3 91.99(5) 2_677 2_677 ?
P2 Co2 S3 88.01(5) . 2_677 ?
P2 Co2 S3 88.00(5) 2_677 . ?
P2 Co2 S3 91.99(5) . . ?
S3 Co2 S3 180.000(1) 2_677 . ?
P2 Co2 S4 93.70(5) 2_677 . ?
P2 Co2 S4 86.30(5) . . ?
S3 Co2 S4 103.24(5) 2_677 . ?
S3 Co2 S4 76.76(5) . . ?
P2 Co2 S4 86.30(5) 2_677 2_677 ?
P2 Co2 S4 93.70(5) . 2_677 ?
S3 Co2 S4 76.76(5) 2_677 2_677 ?
S3 Co2 S4 103.24(5) . 2_677 ?
S4 Co2 S4 180.0 . 2_677 ?
C1 S1 Co1 86.34(15) . . ?
C1 S2 Co1 86.28(14) . . ?
C4 S3 Co2 86.49(17) . . ?
C4 S4 Co2 85.66(16) . . ?
O3 P1 O2 101.5(3) . . ?
O3 P1 O1 106.7(3) . . ?
O2 P1 O1 99.6(3) . . ?
O3 P1 Co1 116.72(18) . . ?
O2 P1 Co1 118.44(19) . . ?
O1 P1 Co1 111.94(18) . . ?
O6 P2 O4 106.2(2) . . ?
O6 P2 O5 103.3(3) . . ?
O4 P2 O5 99.0(2) . . ?
O6 P2 Co2 113.22(15) . . ?
O4 P2 Co2 119.18(15) . . ?
O5 P2 Co2 113.94(15) . . ?
C23 O1 P1 125.2(6) . . ?
C17 O2 P1 122.2(6) . . ?
C11 O3 P1 138.6(9) . . ?
C43 O4 P2 120.7(3) . . ?
C37 O5 P2 125.0(4) . . ?
C31 O6 P2 124.3(4) . . ?
C1 N1 C3 122.6(4) . . ?
C1 N1 C2 120.5(4) . . ?
C3 N1 C2 116.8(4) . . ?
C4 N2 C6 122.3(5) . . ?
C4 N2 C5 120.4(5) . . ?
C6 N2 C5 117.3(5) . . ?
N1 C1 S1 124.4(4) . . ?
N1 C1 S2 125.0(3) . . ?
S1 C1 S2 110.6(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 S3 125.0(4) . . ?
N2 C4 S4 123.9(4) . . ?
S3 C4 S4 111.1(3) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C37 H37A 109.5 . . ?
O5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C43 H43A 109.5 . . ?
O4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F3 B1 F4 113.6(10) . . ?
F3 B1 F2 110.0(9) . . ?
F4 B1 F2 108.2(9) . . ?
F3 B1 F1 103.4(8) . . ?
F4 B1 F1 109.7(9) . . ?
F2 B1 F1 112.0(7) . . ?
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 P1 2.2389(14) 2_666 ?
Co1 P1 2.2389(14) . ?
Co1 S1 2.2727(13) . ?
Co1 S1 2.2727(13) 2_666 ?
Co1 S2 2.2737(11) 2_666 ?
Co1 S2 2.2737(11) . ?
Co2 P2 2.2425(13) 2_677 ?
Co2 P2 2.2425(13) . ?
Co2 S3 2.2650(13) 2_677 ?
Co2 S3 2.2650(13) . ?
Co2 S4 2.2796(14) . ?
Co2 S4 2.2796(14) 2_677 ?
S1 C1 1.710(4) . ?
S2 C1 1.711(4) . ?
S3 C4 1.703(5) . ?
S4 C4 1.719(5) . ?
P1 O3 1.563(4) . ?
P1 O2 1.570(5) . ?
P1 O1 1.582(5) . ?
P2 O6 1.560(4) . ?
P2 O4 1.576(3) . ?
P2 O5 1.597(4) . ?
F1 B1 1.339(9) . ?
F2 B1 1.273(9) . ?
F3 B1 1.226(10) . ?
F4 B1 1.230(10) . ?
O1 C23 1.430(8) . ?
O2 C17 1.400(9) . ?
O3 C11 1.241(13) . ?
O4 C43 1.451(6) . ?
O5 C37 1.429(9) . ?
O6 C31 1.437(6) . ?
N1 C1 1.311(5) . ?
N1 C3 1.470(7) . ?
N1 C2 1.475(7) . ?
N2 C4 1.333(6) . ?
N2 C6 1.456(7) . ?
N2 C5 1.472(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
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
P1 Co1 S1 C1 95.31(16) 2_666 . . . ?
P1 Co1 S1 C1 -84.69(16) . . . . ?
S1 Co1 S1 C1 -168(44) 2_666 . . . ?
S2 Co1 S1 C1 -175.91(15) 2_666 . . . ?
S2 Co1 S1 C1 4.09(15) . . . . ?
P1 Co1 S2 C1 -96.14(16) 2_666 . . . ?
P1 Co1 S2 C1 83.86(16) . . . . ?
S1 Co1 S2 C1 -4.09(15) . . . . ?
S1 Co1 S2 C1 175.91(15) 2_666 . . . ?
S2 Co1 S2 C1 155(34) 2_666 . . . ?
P2 Co2 S3 C4 94.66(15) 2_677 . . . ?
P2 Co2 S3 C4 -85.34(15) . . . . ?
S3 Co2 S3 C4 106(35) 2_677 . . . ?
S4 Co2 S3 C4 0.39(15) . . . . ?
S4 Co2 S3 C4 -179.61(15) 2_677 . . . ?
P2 Co2 S4 C4 -87.46(15) 2_677 . . . ?
P2 Co2 S4 C4 92.54(15) . . . . ?
S3 Co2 S4 C4 179.61(15) 2_677 . . . ?
S3 Co2 S4 C4 -0.39(15) . . . . ?
S4 Co2 S4 C4 -53(9) 2_677 . . . ?
P1 Co1 P1 O3 -48(4) 2_666 . . . ?
S1 Co1 P1 O3 43.5(2) . . . . ?
S1 Co1 P1 O3 -136.5(2) 2_666 . . . ?
S2 Co1 P1 O3 147.0(2) 2_666 . . . ?
S2 Co1 P1 O3 -33.0(2) . . . . ?
P1 Co1 P1 O2 73(4) 2_666 . . . ?
S1 Co1 P1 O2 165.2(3) . . . . ?
S1 Co1 P1 O2 -14.8(3) 2_666 . . . ?
S2 Co1 P1 O2 -91.2(3) 2_666 . . . ?
S2 Co1 P1 O2 88.8(3) . . . . ?
P1 Co1 P1 O1 -172(4) 2_666 . . . ?
S1 Co1 P1 O1 -79.8(2) . . . . ?
S1 Co1 P1 O1 100.2(2) 2_666 . . . ?
S2 Co1 P1 O1 23.8(2) 2_666 . . . ?
S2 Co1 P1 O1 -156.2(2) . . . . ?
P2 Co2 P2 O6 59(23) 2_677 . . . ?
S3 Co2 P2 O6 -154.8(2) 2_677 . . . ?
S3 Co2 P2 O6 25.2(2) . . . . ?
S4 Co2 P2 O6 -51.4(2) . . . . ?
S4 Co2 P2 O6 128.6(2) 2_677 . . . ?
P2 Co2 P2 O4 -67(22) 2_677 . . . ?
S3 Co2 P2 O4 79.19(16) 2_677 . . . ?
S3 Co2 P2 O4 -100.81(16) . . . . ?
S4 Co2 P2 O4 -177.40(16) . . . . ?
S4 Co2 P2 O4 2.60(16) 2_677 . . . ?
P2 Co2 P2 O5 176(23) 2_677 . . . ?
S3 Co2 P2 O5 -37.1(2) 2_677 . . . ?
S3 Co2 P2 O5 142.9(2) . . . . ?
S4 Co2 P2 O5 66.3(2) . . . . ?
S4 Co2 P2 O5 -113.7(2) 2_677 . . . ?
O3 P1 O1 C23 56.6(7) . . . . ?
O2 P1 O1 C23 -48.5(7) . . . . ?
Co1 P1 O1 C23 -174.6(6) . . . . ?
O3 P1 O2 C17 61.3(6) . . . . ?
O1 P1 O2 C17 170.7(6) . . . . ?
Co1 P1 O2 C17 -67.8(6) . . . . ?
O2 P1 O3 C11 114.0(15) . . . . ?
O1 P1 O3 C11 10.2(15) . . . . ?
Co1 P1 O3 C11 -115.8(15) . . . . ?
O6 P2 O4 C43 -53.8(5) . . . . ?
O5 P2 O4 C43 -160.6(4) . . . . ?
Co2 P2 O4 C43 75.4(4) . . . . ?
O6 P2 O5 C37 -114.1(7) . . . . ?
O4 P2 O5 C37 -4.9(8) . . . . ?
Co2 P2 O5 C37 122.7(7) . . . . ?
O4 P2 O6 C31 -53.5(6) . . . . ?
O5 P2 O6 C31 50.1(6) . . . . ?
Co2 P2 O6 C31 173.9(5) . . . . ?
C3 N1 C1 S1 -176.1(4) . . . . ?
C2 N1 C1 S1 -1.3(7) . . . . ?
C3 N1 C1 S2 2.6(7) . . . . ?
C2 N1 C1 S2 177.4(4) . . . . ?
Co1 S1 C1 N1 173.2(4) . . . . ?
Co1 S1 C1 S2 -5.6(2) . . . . ?
Co1 S2 C1 N1 -173.2(4) . . . . ?
Co1 S2 C1 S1 5.6(2) . . . . ?
C6 N2 C4 S3 -178.1(4) . . . . ?
C5 N2 C4 S3 2.1(7) . . . . ?
C6 N2 C4 S4 2.1(7) . . . . ?
C5 N2 C4 S4 -177.7(4) . . . . ?
Co2 S3 C4 N2 179.7(4) . . . . ?
Co2 S3 C4 S4 -0.5(2) . . . . ?
Co2 S4 C4 N2 -179.7(4) . . . . ?
Co2 S4 C4 S3 0.5(2) . . . . ?
