#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/33/1503321.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_1503321
loop_
_publ_author_name
'Matsuo, Kazumasa'
'Shindo, Mitsuru'
_publ_section_title
;
 Cu(II)-catalyzed acylation by thiol esters under neutral conditions:
 tandem acylation-wittig reaction leading to a one-pot synthesis of
 butenolides.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5346
_journal_page_last               5349
_journal_paper_doi               10.1021/ol102407k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C10 H12 Cu O5 S '
_chemical_formula_sum            'C10 H12 Cu O5 S'
_chemical_formula_weight         307.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.631(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.191(3)
_cell_length_b                   7.1808(17)
_cell_length_c                   13.680(3)
_cell_measurement_reflns_used    3422
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1163.8(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8939
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             628.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2656
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2286
_reflns_number_total             2656
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ol102407k_si_002.cif
_cod_data_source_block           '_coppersalycylate(4-OMe)'
_cod_original_formula_sum        'C10 H12 Cu O5 S '
_cod_database_code               1503321
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,-Z
3 -X,-Y,-Z
4 1/2+X,1/2-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
Cu(1) Cu 0.14277(2) 0.02779(3) 0.54642(2) 0.01264(6) Uani 1.00 1 d .
S(1) S -0.01558(4) 0.35467(6) 0.60353(4) 0.01617(11) Uani 1.00 1 d .
O(1) O 0.24714(11) -0.16944(18) 0.53535(9) 0.0142(3) Uani 1.00 1 d .
O(2) O 0.36647(11) -0.39877(18) 0.59149(9) 0.0156(3) Uani 1.00 1 d .
O(3) O 0.16779(12) 0.01136(19) 0.68686(10) 0.0195(3) Uani 1.00 1 d .
O(4) O 0.37542(14) -0.1089(2) 1.02125(11) 0.0315(4) Uani 1.00 1 d .
O(5) O 0.00891(11) 0.19354(17) 0.53824(10) 0.0153(3) Uani 1.00 1 d .
C(1) C 0.31255(14) -0.2554(2) 0.60791(13) 0.0127(4) Uani 1.00 1 d .
C(2) C 0.32769(15) -0.1988(2) 0.71368(13) 0.0130(4) Uani 1.00 1 d .
C(3) C 0.41724(17) -0.2792(2) 0.78572(14) 0.0177(4) Uani 1.00 1 d .
C(4) C 0.43295(18) -0.2454(3) 0.88680(15) 0.0237(5) Uani 1.00 1 d .
C(5) C 0.35709(18) -0.1275(2) 0.91945(14) 0.0206(4) Uani 1.00 1 d .
C(6) C 0.26991(17) -0.0421(2) 0.85120(15) 0.0183(4) Uani 1.00 1 d .
C(7) C 0.25365(15) -0.0747(2) 0.74682(13) 0.0141(4) Uani 1.00 1 d .
C(8) C 0.3018(2) 0.0125(3) 1.05843(17) 0.0388(7) Uani 1.00 1 d .
C(9) C 0.11686(18) 0.4661(2) 0.64982(16) 0.0222(5) Uani 1.00 1 d .
C(10) C -0.03565(17) 0.2596(2) 0.71867(15) 0.0208(4) Uani 1.00 1 d .
H(1) H 0.4683 -0.3592 0.7633 0.021 Uiso 1.00 1 c R
H(2) H 0.4940 -0.3007 0.9341 0.027 Uiso 1.00 1 c R
H(3) H 0.2202 0.0387 0.8750 0.022 Uiso 1.00 1 c R
H(4) H 0.3055 0.1327 1.0304 0.046 Uiso 1.00 1 c R
H(5) H 0.3249 0.0199 1.1297 0.046 Uiso 1.00 1 c R
H(6) H 0.2266 -0.0327 1.0394 0.046 Uiso 1.00 1 c R
H(7) H 0.1071 0.5712 0.6891 0.027 Uiso 1.00 1 c R
H(8) H 0.1468 0.5052 0.5950 0.027 Uiso 1.00 1 c R
H(9) H 0.1675 0.3808 0.6904 0.027 Uiso 1.00 1 c R
H(10) H -0.0368 0.3573 0.7652 0.027 Uiso 1.00 1 c R
H(11) H 0.0247 0.1768 0.7458 0.026 Uiso 1.00 1 c R
H(12) H -0.1051 0.1937 0.7063 0.027 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O(1) Cu(1) O(2) 90.66(5) yes . 2_556
O(1) Cu(1) O(3) 94.76(5) yes . .
O(1) Cu(1) O(5) 166.93(5) yes . .
O(2) Cu(1) O(3) 166.56(5) yes 2_556 .
O(2) Cu(1) O(5) 85.65(5) yes 2_556 .
O(3) Cu(1) O(5) 91.62(6) yes . .
O(5) S(1) C(9) 105.17(9) yes . .
O(5) S(1) C(10) 108.13(8) yes . .
C(9) S(1) C(10) 99.18(9) yes . .
Cu(1) O(1) C(1) 126.54(12) yes . .
Cu(1) O(2) C(1) 118.65(10) yes 2_546 .
Cu(1) O(3) C(7) 125.37(13) yes . .
C(5) O(4) C(8) 117.25(16) yes . .
Cu(1) O(5) S(1) 133.18(7) yes . .
O(1) C(1) O(2) 120.61(16) yes . .
O(1) C(1) C(2) 122.78(16) yes . .
O(2) C(1) C(2) 116.59(14) yes . .
C(1) C(2) C(3) 118.10(16) yes . .
C(1) C(2) C(7) 123.12(14) yes . .
C(3) C(2) C(7) 118.71(16) yes . .
C(2) C(3) C(4) 122.21(19) yes . .
C(3) C(4) C(5) 118.81(17) yes . .
O(4) C(5) C(4) 114.99(16) yes . .
O(4) C(5) C(6) 124.2(2) yes . .
C(4) C(5) C(6) 120.84(18) yes . .
C(5) C(6) C(7) 120.76(19) yes . .
O(3) C(7) C(2) 124.52(15) yes . .
O(3) C(7) C(6) 116.85(17) yes . .
C(2) C(7) C(6) 118.61(15) yes . .
C(2) C(3) H(1) 118.7 no . .
C(4) C(3) H(1) 119.1 no . .
C(3) C(4) H(2) 120.8 no . .
C(5) C(4) H(2) 120.3 no . .
C(5) C(6) H(3) 119.4 no . .
C(7) C(6) H(3) 119.8 no . .
O(4) C(8) H(4) 108.5 no . .
O(4) C(8) H(5) 109.9 no . .
O(4) C(8) H(6) 109.9 no . .
H(4) C(8) H(5) 109.5 no . .
H(4) C(8) H(6) 109.5 no . .
H(5) C(8) H(6) 109.5 no . .
S(1) C(9) H(7) 109.5 no . .
S(1) C(9) H(8) 109.7 no . .
S(1) C(9) H(9) 109.2 no . .
H(7) C(9) H(8) 109.5 no . .
H(7) C(9) H(9) 109.5 no . .
H(8) C(9) H(9) 109.5 no . .
S(1) C(10) H(10) 109.6 no . .
S(1) C(10) H(11) 109.2 no . .
S(1) C(10) H(12) 109.6 no . .
H(10) C(10) H(11) 109.5 no . .
H(10) C(10) H(12) 109.5 no . .
H(11) C(10) H(12) 109.5 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu(1) O(1) 1.9335(13) yes .
Cu(1) O(2) 1.9365(12) yes 2_556
Cu(1) O(3) 1.8766(13) yes .
Cu(1) O(5) 2.0015(13) yes .
S(1) O(5) 1.5334(14) yes .
S(1) C(9) 1.779(2) yes .
S(1) C(10) 1.786(2) yes .
O(1) C(1) 1.2764(19) yes .
O(2) C(1) 1.270(2) yes .
O(3) C(7) 1.321(2) yes .
O(4) C(5) 1.364(2) yes .
O(4) C(8) 1.428(3) yes .
C(1) C(2) 1.472(2) yes .
C(2) C(3) 1.410(2) yes .
C(2) C(7) 1.417(2) yes .
C(3) C(4) 1.372(2) yes .
C(4) C(5) 1.402(3) yes .
C(5) C(6) 1.382(2) yes .
C(6) C(7) 1.414(2) yes .
C(3) H(1) 0.950 no .
C(4) H(2) 0.950 no .
C(6) H(3) 0.950 no .
C(8) H(4) 0.950 no .
C(8) H(5) 0.950 no .
C(8) H(6) 0.950 no .
C(9) H(7) 0.950 no .
C(9) H(8) 0.950 no .
C(9) H(9) 0.950 no .
C(10) H(10) 0.950 no .
C(10) H(11) 0.950 no .
C(10) H(12) 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cu(1) Cu(1) 3.4359(3) 3_556
Cu(1) S(1) 3.5575(4) 3_556
Cu(1) O(5) 2.5054(12) 3_556
S(1) Cu(1) 3.5575(4) 3_556
S(1) O(1) 3.2893(12) 3_556
S(1) O(2) 3.5638(13) 4_445
S(1) C(1) 3.5684(18) 4_455
O(1) S(1) 3.2893(12) 3_556
O(1) O(5) 3.0505(18) 3_556
O(2) S(1) 3.5638(13) 4_545
O(2) O(5) 2.9364(19) 4_545
O(2) C(9) 3.462(2) 1_545
O(2) C(10) 3.191(2) 4_545
O(4) O(4) 3.584(2) 3_657
O(4) C(4) 3.482(2) 3_657
O(4) C(5) 3.595(2) 3_657
O(4) C(8) 3.484(3) 2_547
O(5) Cu(1) 2.5054(12) 3_556
O(5) O(1) 3.0505(18) 3_556
O(5) O(2) 2.9364(19) 4_445
O(5) O(5) 2.9598(17) 3_556
C(1) S(1) 3.5684(18) 4_555
C(1) C(9) 3.266(2) 1_545
C(2) C(9) 3.479(2) 1_545
C(2) C(10) 3.560(2) 4_555
C(4) O(4) 3.482(2) 3_657
C(4) C(8) 3.576(3) 2_547
C(4) C(8) 3.559(3) 3_657
C(5) O(4) 3.595(2) 3_657
C(5) C(8) 3.287(3) 2_547
C(7) C(10) 3.512(2) 4_555
C(8) O(4) 3.484(3) 2_557
C(8) C(4) 3.576(3) 2_557
C(8) C(4) 3.559(3) 3_657
C(8) C(5) 3.287(3) 2_557
C(9) O(2) 3.462(2) 1_565
C(9) C(1) 3.266(2) 1_565
C(9) C(2) 3.479(2) 1_565
C(10) O(2) 3.191(2) 4_445
C(10) C(2) 3.560(2) 4_455
C(10) C(7) 3.512(2) 4_455
S(1) H(8) 2.983 3_566
O(1) H(7) 3.535 1_545
O(1) H(8) 2.845 1_545
O(1) H(12) 3.356 3_556
O(2) H(8) 2.777 1_545
O(2) H(9) 3.430 1_545
O(2) H(11) 3.200 4_545
O(2) H(12) 2.611 4_545
O(3) H(1) 3.066 4_445
O(3) H(7) 3.248 1_545
O(3) H(12) 3.446 4_555
O(4) H(2) 3.332 3_657
O(4) H(3) 3.249 2_547
O(4) H(4) 2.841 2_547
O(4) H(6) 3.318 2_547
O(4) H(10) 3.123 2_547
O(4) H(11) 3.490 2_547
O(5) H(7) 3.528 3_566
O(5) H(8) 3.158 3_566
C(1) H(7) 3.220 1_545
C(1) H(8) 2.627 1_545
C(1) H(9) 3.487 1_545
C(1) H(12) 3.477 4_545
C(2) H(7) 3.106 1_545
C(2) H(8) 3.214 1_545
C(2) H(9) 3.568 1_545
C(2) H(10) 2.948 4_555
C(3) H(7) 3.283 4_555
C(3) H(10) 3.105 4_555
C(3) H(11) 3.241 4_545
C(3) H(12) 3.158 4_545
C(4) H(4) 3.472 2_547
C(4) H(4) 3.226 3_657
C(4) H(5) 3.527 2_547
C(4) H(5) 3.421 3_657
C(4) H(6) 3.160 2_547
C(4) H(10) 3.310 4_555
C(5) H(4) 2.830 2_547
C(5) H(5) 3.329 2_547
C(5) H(6) 3.177 2_547
C(5) H(10) 3.343 4_555
C(6) H(4) 3.103 2_547
C(6) H(5) 3.382 2_547
C(6) H(10) 3.162 4_555
C(7) H(1) 3.570 4_445
C(7) H(7) 3.101 1_545
C(7) H(10) 2.953 4_555
C(7) H(12) 3.347 4_555
C(8) H(2) 3.220 3_657
C(8) H(3) 3.548 2_547
C(8) H(4) 3.143 2_547
C(8) H(6) 3.515 2_557
C(8) H(7) 3.396 2_547
C(8) H(9) 3.498 2_547
C(8) H(10) 3.466 2_547
C(9) H(5) 2.957 2_557
C(9) H(12) 3.488 4_555
C(10) H(1) 2.937 4_445
C(10) H(5) 3.448 2_557
H(1) O(3) 3.066 4_545
H(1) C(7) 3.570 4_545
H(1) C(10) 2.937 4_545
H(1) H(3) 3.348 4_545
H(1) H(5) 3.563 3_657
H(1) H(7) 2.996 4_555
H(1) H(10) 3.578 4_545
H(1) H(11) 2.410 4_545
H(1) H(12) 2.617 4_545
H(2) O(4) 3.332 3_657
H(2) C(8) 3.220 3_657
H(2) H(2) 3.369 3_647
H(2) H(3) 3.497 4_545
H(2) H(4) 2.666 3_657
H(2) H(5) 3.257 3_657
H(2) H(6) 3.256 2_547
H(2) H(6) 3.102 4_545
H(3) O(4) 3.249 2_557
H(3) C(8) 3.548 2_557
H(3) H(1) 3.348 4_445
H(3) H(2) 3.497 4_445
H(3) H(4) 3.236 2_547
H(3) H(5) 3.497 2_557
H(3) H(6) 3.303 2_557
H(4) O(4) 2.841 2_557
H(4) C(4) 3.472 2_557
H(4) C(4) 3.226 3_657
H(4) C(5) 2.830 2_557
H(4) C(6) 3.103 2_557
H(4) C(8) 3.143 2_557
H(4) H(2) 2.666 3_657
H(4) H(3) 3.236 2_557
H(4) H(6) 2.581 2_557
H(5) C(4) 3.527 2_557
H(5) C(4) 3.421 3_657
H(5) C(5) 3.329 2_557
H(5) C(6) 3.382 2_557
H(5) C(9) 2.957 2_547
H(5) C(10) 3.448 2_547
H(5) H(1) 3.563 3_657
H(5) H(2) 3.257 3_657
H(5) H(3) 3.497 2_547
H(5) H(7) 2.450 2_547
H(5) H(9) 2.638 2_547
H(5) H(10) 2.891 2_547
H(5) H(11) 3.296 2_547
H(6) O(4) 3.318 2_557
H(6) C(4) 3.160 2_557
H(6) C(5) 3.177 2_557
H(6) C(8) 3.515 2_547
H(6) H(2) 3.256 2_557
H(6) H(2) 3.102 4_445
H(6) H(3) 3.303 2_547
H(6) H(4) 2.581 2_547
H(7) O(1) 3.535 1_565
H(7) O(3) 3.248 1_565
H(7) O(5) 3.528 3_566
H(7) C(1) 3.220 1_565
H(7) C(2) 3.106 1_565
H(7) C(3) 3.283 4_455
H(7) C(7) 3.101 1_565
H(7) C(8) 3.396 2_557
H(7) H(1) 2.996 4_455
H(7) H(5) 2.450 2_557
H(8) S(1) 2.983 3_566
H(8) O(1) 2.845 1_565
H(8) O(2) 2.777 1_565
H(8) O(5) 3.158 3_566
H(8) C(1) 2.627 1_565
H(8) C(2) 3.214 1_565
H(8) H(12) 3.367 4_555
H(9) O(2) 3.430 1_565
H(9) C(1) 3.487 1_565
H(9) C(2) 3.568 1_565
H(9) C(8) 3.498 2_557
H(9) H(5) 2.638 2_557
H(9) H(12) 2.780 4_555
H(10) O(4) 3.123 2_557
H(10) C(2) 2.948 4_455
H(10) C(3) 3.105 4_455
H(10) C(4) 3.310 4_455
H(10) C(5) 3.343 4_455
H(10) C(6) 3.162 4_455
H(10) C(7) 2.953 4_455
H(10) C(8) 3.466 2_557
H(10) H(1) 3.578 4_445
H(10) H(5) 2.891 2_557
H(11) O(2) 3.200 4_445
H(11) O(4) 3.490 2_557
H(11) C(3) 3.241 4_445
H(11) H(1) 2.410 4_445
H(11) H(5) 3.296 2_557
H(12) O(1) 3.356 3_556
H(12) O(2) 2.611 4_445
H(12) O(3) 3.446 4_455
H(12) C(1) 3.477 4_445
H(12) C(3) 3.158 4_445
H(12) C(7) 3.347 4_455
H(12) C(9) 3.488 4_455
H(12) H(1) 2.617 4_445
H(12) H(8) 3.367 4_455
H(12) H(9) 2.780 4_455
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_3
_geom_torsion_site_symmetry_4
O(1) Cu(1) O(2) C(1) -102.97(13) . 2_556 2_556
O(2) Cu(1) O(1) C(1) 162.17(14) 2_556 . .
O(1) Cu(1) O(3) C(7) 15.88(14) . . .
O(3) Cu(1) O(1) C(1) -5.51(15) . . .
O(1) Cu(1) O(5) S(1) 158.9(2) . . .
O(5) Cu(1) O(1) C(1) -124.5(2) . . .
O(2) Cu(1) O(3) C(7) -97.5(2) 2_556 . .
O(3) Cu(1) O(2) C(1) 10.9(3) . 2_556 2_556
O(2) Cu(1) O(5) S(1) -127.17(11) 2_556 . .
O(5) Cu(1) O(2) C(1) 89.58(13) . 2_556 2_556
O(3) Cu(1) O(5) S(1) 39.65(12) . . .
O(5) Cu(1) O(3) C(7) -175.53(14) . . .
C(9) S(1) O(5) Cu(1) 32.89(14) . . .
C(10) S(1) O(5) Cu(1) -72.34(13) . . .
Cu(1) O(1) C(1) O(2) 170.66(12) . . .
Cu(1) O(1) C(1) C(2) -7.8(2) . . .
Cu(1) O(2) C(1) O(1) 5.0(2) 2_546 . .
Cu(1) O(2) C(1) C(2) -176.44(12) 2_546 . .
Cu(1) O(3) C(7) C(2) -13.2(2) . . .
Cu(1) O(3) C(7) C(6) 168.24(13) . . .
C(8) O(4) C(5) C(4) 178.8(2) . . .
C(8) O(4) C(5) C(6) -2.5(3) . . .
O(1) C(1) C(2) C(3) -167.90(17) . . .
O(1) C(1) C(2) C(7) 15.1(2) . . .
O(2) C(1) C(2) C(3) 13.6(2) . . .
O(2) C(1) C(2) C(7) -163.36(17) . . .
C(1) C(2) C(3) C(4) -175.15(18) . . .
C(1) C(2) C(7) O(3) -4.0(2) . . .
C(1) C(2) C(7) C(6) 174.47(17) . . .
C(3) C(2) C(7) O(3) 179.04(17) . . .
C(3) C(2) C(7) C(6) -2.5(2) . . .
C(7) C(2) C(3) C(4) 1.9(2) . . .
C(2) C(3) C(4) C(5) 0.2(3) . . .
C(3) C(4) C(5) O(4) 176.81(18) . . .
C(3) C(4) C(5) C(6) -1.9(3) . . .
O(4) C(5) C(6) C(7) -177.25(19) . . .
C(4) C(5) C(6) C(7) 1.3(3) . . .
C(5) C(6) C(7) O(3) 179.50(18) . . .
C(5) C(6) C(7) C(2) 0.9(2) . . .
