#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/90/4339041.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_4339041
loop_
_publ_author_name
'Shimazaki, Yuichi'
'Kabe, Ryota'
'Huth, Stefan'
'Tani, Fumito'
'Naruta, Yoshinori'
'Yamauchi, Osamu'
_publ_section_title
;
 Formation and characterization of Co(III)-semiquinonate phenoxyl radical
 species.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6083
_journal_page_last               6090
_journal_paper_doi               10.1021/ic700596g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C29 H37 Cl Co N4 O'
_chemical_formula_weight         552.02
_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
_cell_angle_beta                 104.223(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.382(1)
_cell_length_b                   11.971(2)
_cell_length_c                   21.791(3)
_cell_measurement_reflns_used    35410
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     2878.1(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48002
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6558
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.01000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                4366
_reflns_number_total             6558
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic700596g-file004.cif
_cod_data_source_block           shimazaki
_cod_original_cell_volume        2878(2)
_cod_original_formula_sum        'C29 H37 Cl Co N4 O '
_cod_database_code               4339041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
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_calc_flag
Co(1) Co 0.69463(2) 0.05628(3) 0.16592(1) 0.01582(7) Uani 1.00 d
Cl(1) Cl 0.57229(5) -0.07465(5) 0.09982(2) 0.0228(1) Uani 1.00 d
O(1) O 0.6008(1) 0.0705(1) 0.22735(6) 0.0181(4) Uani 1.00 d
N(1) N 0.7080(1) 0.1740(2) 0.09713(7) 0.0183(5) Uani 1.00 d
N(2) N 0.8206(1) 0.1794(2) 0.22148(7) 0.0155(4) Uani 1.00 d
N(3) N 0.8532(1) -0.0368(2) 0.19766(7) 0.0190(5) Uani 1.00 d
N(4) N 0.5100(3) 0.4499(2) 0.0901(1) 0.0612(9) Uani 1.00 d
C(1) C 0.6335(2) 0.1807(2) 0.03875(9) 0.0208(6) Uani 1.00 d
C(2) C 0.6473(2) 0.2607(2) -0.00473(9) 0.0243(6) Uani 1.00 d
C(3) C 0.7406(2) 0.3381(2) 0.01231(10) 0.0256(6) Uani 1.00 d
C(4) C 0.8182(2) 0.3325(2) 0.07247(9) 0.0215(6) Uani 1.00 d
C(5) C 0.7988(2) 0.2496(2) 0.11335(9) 0.0172(5) Uani 1.00 d
C(6) C 0.8835(2) 0.2329(2) 0.17754(9) 0.0192(5) Uani 1.00 d
C(7) C 0.9072(2) 0.1167(2) 0.27087(9) 0.0187(5) Uani 1.00 d
C(8) C 0.9414(2) 0.0111(2) 0.24261(9) 0.0179(5) Uani 1.00 d
C(9) C 1.0562(2) -0.0364(2) 0.26173(9) 0.0230(6) Uani 1.00 d
C(10) C 1.0794(2) -0.1364(2) 0.2346(1) 0.0269(6) Uani 1.00 d
C(11) C 0.9876(2) -0.1874(2) 0.1897(1) 0.0246(6) Uani 1.00 d
C(12) C 0.8758(2) -0.1342(2) 0.17240(10) 0.0224(6) Uani 1.00 d
C(13) C 0.7527(2) 0.2656(2) 0.24825(9) 0.0185(5) Uani 1.00 d
C(14) C 0.6889(2) 0.2193(2) 0.29605(8) 0.0161(5) Uani 1.00 d
C(15) C 0.6183(2) 0.1226(2) 0.28285(9) 0.0175(5) Uani 1.00 d
C(16) C 0.5643(2) 0.0790(2) 0.33084(9) 0.0177(5) Uani 1.00 d
C(17) C 0.5751(2) 0.1424(2) 0.38553(9) 0.0209(6) Uani 1.00 d
C(18) C 0.6407(2) 0.2415(2) 0.39844(9) 0.0197(5) Uani 1.00 d
C(19) C 0.7012(2) 0.2766(2) 0.35346(9) 0.0200(5) Uani 1.00 d
C(20) C 0.5106(2) -0.0393(2) 0.32424(9) 0.0222(6) Uani 1.00 d
C(21) C 0.4089(2) -0.0569(2) 0.2642(1) 0.0262(6) Uani 1.00 d
C(22) C 0.6152(2) -0.1205(2) 0.32373(10) 0.0277(6) Uani 1.00 d
C(23) C 0.4595(3) -0.0719(2) 0.3811(1) 0.0396(8) Uani 1.00 d
C(24) C 0.6458(2) 0.3052(2) 0.46044(9) 0.0236(6) Uani 1.00 d
C(25) C 0.5171(2) 0.3368(3) 0.4636(1) 0.0436(8) Uani 1.00 d
C(26) C 0.7212(2) 0.4113(2) 0.46600(10) 0.0335(7) Uani 1.00 d
C(27) C 0.7015(2) 0.2294(2) 0.5167(1) 0.0368(7) Uani 1.00 d
C(28) C 0.6606(3) 0.6005(3) 0.0714(1) 0.055(1) Uani 1.00 d
C(29) C 0.5765(3) 0.5157(3) 0.0823(1) 0.0474(9) Uani 1.00 d
H(1) H 0.5682 0.1279 0.0270 0.0244 Uiso 1.00 calc
H(2) H 0.5932 0.2628 -0.0462 0.0285 Uiso 1.00 calc
H(3) H 0.7517 0.3941 -0.0176 0.0312 Uiso 1.00 calc
H(4) H 0.8835 0.3850 0.0863 0.0261 Uiso 1.00 calc
H(5) H 0.9150 0.3046 0.1941 0.0228 Uiso 1.00 calc
H(6) H 0.9509 0.1880 0.1736 0.0228 Uiso 1.00 calc
H(7) H 0.9778 0.1611 0.2868 0.0221 Uiso 1.00 calc
H(8) H 0.8711 0.0997 0.3049 0.0221 Uiso 1.00 calc
H(9) H 1.1183 -0.0005 0.2941 0.0275 Uiso 1.00 calc
H(10) H 1.1582 -0.1701 0.2466 0.0318 Uiso 1.00 calc
H(11) H 1.0012 -0.2578 0.1715 0.0297 Uiso 1.00 calc
H(12) H 0.8123 -0.1691 0.1405 0.0271 Uiso 1.00 calc
H(13) H 0.8094 0.3222 0.2686 0.0222 Uiso 1.00 calc
H(14) H 0.6949 0.3001 0.2144 0.0222 Uiso 1.00 calc
H(15) H 0.5352 0.1150 0.4169 0.0250 Uiso 1.00 calc
H(16) H 0.7522 0.3417 0.3617 0.0241 Uiso 1.00 calc
H(17) H 0.3409 -0.0111 0.2662 0.0321 Uiso 1.00 calc
H(18) H 0.4359 -0.0378 0.2280 0.0321 Uiso 1.00 calc
H(19) H 0.3836 -0.1332 0.2615 0.0321 Uiso 1.00 calc
H(20) H 0.5866 -0.1960 0.3197 0.0327 Uiso 1.00 calc
H(21) H 0.6497 -0.1045 0.2888 0.0327 Uiso 1.00 calc
H(22) H 0.6773 -0.1142 0.3619 0.0327 Uiso 1.00 calc
H(23) H 0.3911 -0.0258 0.3822 0.0495 Uiso 1.00 calc
H(24) H 0.4340 -0.1480 0.3780 0.0495 Uiso 1.00 calc
H(25) H 0.5195 -0.0619 0.4199 0.0495 Uiso 1.00 calc
H(26) H 0.5172 0.3728 0.5022 0.0545 Uiso 1.00 calc
H(27) H 0.4819 0.3862 0.4292 0.0545 Uiso 1.00 calc
H(28) H 0.4670 0.2714 0.4594 0.0545 Uiso 1.00 calc
H(29) H 0.8033 0.3926 0.4657 0.0404 Uiso 1.00 calc
H(30) H 0.6892 0.4594 0.4314 0.0404 Uiso 1.00 calc
H(31) H 0.7223 0.4487 0.5046 0.0404 Uiso 1.00 calc
H(32) H 0.6556 0.1612 0.5140 0.0442 Uiso 1.00 calc
H(33) H 0.7828 0.2101 0.5162 0.0442 Uiso 1.00 calc
H(34) H 0.7017 0.2651 0.5555 0.0442 Uiso 1.00 calc
H(35) H 0.7235 0.6132 0.1081 0.0714 Uiso 1.00 calc
H(36) H 0.6960 0.5786 0.0374 0.0714 Uiso 1.00 calc
H(37) H 0.6188 0.6705 0.0590 0.0714 Uiso 1.00 calc
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 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co Co 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
Cl(1) Co(1) O(1) 98.07(4) yes
Cl(1) Co(1) N(1) 98.45(5) yes
Cl(1) Co(1) N(2) 174.48(4) yes
Cl(1) Co(1) N(3) 100.44(5) yes
O(1) Co(1) N(1) 126.36(7) yes
O(1) Co(1) N(2) 87.45(6) yes
O(1) Co(1) N(3) 113.65(6) yes
N(1) Co(1) N(2) 77.91(6) yes
N(1) Co(1) N(3) 112.83(6) yes
N(2) Co(1) N(3) 77.42(7) yes
Co(1) O(1) C(15) 133.8(1) yes
Co(1) N(1) C(1) 125.4(1) yes
Co(1) N(1) C(5) 116.7(1) yes
C(1) N(1) C(5) 118.0(2) yes
Co(1) N(2) C(6) 106.8(1) yes
Co(1) N(2) C(7) 106.8(1) yes
Co(1) N(2) C(13) 110.4(1) yes
C(6) N(2) C(7) 110.6(1) yes
C(6) N(2) C(13) 109.5(2) yes
C(7) N(2) C(13) 112.6(1) yes
Co(1) N(3) C(8) 116.3(1) yes
Co(1) N(3) C(12) 124.4(1) yes
C(8) N(3) C(12) 119.0(2) yes
N(1) C(1) C(2) 122.6(2) yes
C(1) C(2) C(3) 119.1(2) yes
C(2) C(3) C(4) 119.1(2) yes
C(3) C(4) C(5) 118.4(2) yes
N(1) C(5) C(4) 122.9(2) yes
N(1) C(5) C(6) 115.3(2) yes
C(4) C(5) C(6) 121.7(2) yes
N(2) C(6) C(5) 111.0(2) yes
N(2) C(7) C(8) 108.9(2) yes
N(3) C(8) C(7) 115.8(2) yes
N(3) C(8) C(9) 121.4(2) yes
C(7) C(8) C(9) 122.8(2) yes
C(8) C(9) C(10) 119.1(2) yes
C(9) C(10) C(11) 119.4(2) yes
C(10) C(11) C(12) 118.1(2) yes
N(3) C(12) C(11) 122.8(2) yes
N(2) C(13) C(14) 113.4(2) yes
C(13) C(14) C(15) 120.7(2) yes
C(13) C(14) C(19) 118.3(2) yes
C(15) C(14) C(19) 121.0(2) yes
O(1) C(15) C(14) 121.6(2) yes
O(1) C(15) C(16) 119.7(2) yes
C(14) C(15) C(16) 118.6(2) yes
C(15) C(16) C(17) 117.5(2) yes
C(15) C(16) C(20) 120.0(2) yes
C(17) C(16) C(20) 122.2(2) yes
C(16) C(17) C(18) 124.5(2) yes
C(17) C(18) C(19) 116.6(2) yes
C(17) C(18) C(24) 120.1(2) yes
C(19) C(18) C(24) 123.3(2) yes
C(14) C(19) C(18) 121.4(2) yes
C(16) C(20) C(21) 114.0(2) yes
C(16) C(20) C(22) 107.0(2) yes
C(16) C(20) C(23) 112.2(2) yes
C(21) C(20) C(22) 109.3(2) yes
C(21) C(20) C(23) 107.2(2) yes
C(22) C(20) C(23) 106.9(2) yes
C(18) C(24) C(25) 109.4(2) yes
C(18) C(24) C(26) 112.5(2) yes
C(18) C(24) C(27) 109.1(2) yes
C(25) C(24) C(26) 108.5(2) yes
C(25) C(24) C(27) 108.8(2) yes
C(26) C(24) C(27) 108.5(2) yes
N(4) C(29) C(28) 179.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co(1) Cl(1) 2.3420(6) yes
Co(1) O(1) 1.914(1) yes
Co(1) N(1) 2.090(2) yes
Co(1) N(2) 2.201(2) yes
Co(1) N(3) 2.089(2) yes
O(1) C(15) 1.332(2) yes
N(1) C(1) 1.347(3) yes
N(1) C(5) 1.354(3) yes
N(2) C(6) 1.475(2) yes
N(2) C(7) 1.474(3) yes
N(2) C(13) 1.492(3) yes
N(3) C(8) 1.346(3) yes
N(3) C(12) 1.340(3) yes
N(4) C(29) 1.133(4) yes
C(1) C(2) 1.383(3) yes
C(2) C(3) 1.390(3) yes
C(3) C(4) 1.391(3) yes
C(4) C(5) 1.387(3) yes
C(5) C(6) 1.504(3) yes
C(7) C(8) 1.499(3) yes
C(8) C(9) 1.392(3) yes
C(9) C(10) 1.388(3) yes
C(10) C(11) 1.385(3) yes
C(11) C(12) 1.390(3) yes
C(13) C(14) 1.513(3) yes
C(14) C(15) 1.398(3) yes
C(14) C(19) 1.404(3) yes
C(15) C(16) 1.435(3) yes
C(16) C(17) 1.392(3) yes
C(16) C(20) 1.535(3) yes
C(17) C(18) 1.393(3) yes
C(18) C(19) 1.394(3) yes
C(18) C(24) 1.540(3) yes
C(20) C(21) 1.534(3) yes
C(20) C(22) 1.538(3) yes
C(20) C(23) 1.543(3) yes
C(24) C(25) 1.531(3) yes
C(24) C(26) 1.521(3) yes
C(24) C(27) 1.531(3) yes
C(28) C(29) 1.455(4) yes
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_publ_flag
Co(1) O(1) C(15) C(14) 29.1(3) yes
Co(1) O(1) C(15) C(16) -150.6(2) yes
Co(1) N(1) C(1) C(2) -179.9(2) yes
Co(1) N(1) C(5) C(4) -179.9(1) yes
Co(1) N(1) C(5) C(6) 4.2(2) yes
Co(1) N(2) C(6) C(5) 37.6(2) yes
Co(1) N(2) C(7) C(8) 40.9(2) yes
Co(1) N(2) C(13) C(14) 65.0(2) yes
Co(1) N(3) C(8) C(7) 9.0(2) yes
Co(1) N(3) C(8) C(9) -171.9(1) yes
Co(1) N(3) C(12) C(11) 172.3(1) yes
Cl(1) Co(1) O(1) C(15) 172.7(2) yes
Cl(1) Co(1) N(1) C(1) 18.1(2) yes
Cl(1) Co(1) N(1) C(5) -162.4(1) yes
Cl(1) Co(1) N(2) C(6) 21.7(6) yes
Cl(1) Co(1) N(2) C(7) -96.6(5) yes
Cl(1) Co(1) N(2) C(13) 140.7(5) yes
Cl(1) Co(1) N(3) C(8) -173.7(1) yes
Cl(1) Co(1) N(3) C(12) 12.6(2) yes
O(1) Co(1) N(1) C(1) -88.5(2) yes
O(1) Co(1) N(1) C(5) 91.0(1) yes
O(1) Co(1) N(2) C(6) -155.6(1) yes
O(1) Co(1) N(2) C(7) 86.1(1) yes
O(1) Co(1) N(2) C(13) -36.6(1) yes
O(1) Co(1) N(3) C(8) -70.1(1) yes
O(1) Co(1) N(3) C(12) 116.2(2) yes
O(1) C(15) C(14) C(13) -2.6(3) yes
O(1) C(15) C(14) C(19) 176.6(2) yes
O(1) C(15) C(16) C(17) -173.7(2) yes
O(1) C(15) C(16) C(20) 13.3(3) yes
N(1) Co(1) O(1) C(15) -80.5(2) yes
N(1) Co(1) N(2) C(6) -27.5(1) yes
N(1) Co(1) N(2) C(7) -145.8(1) yes
N(1) Co(1) N(2) C(13) 91.4(1) yes
N(1) Co(1) N(3) C(8) 82.4(1) yes
N(1) Co(1) N(3) C(12) -91.3(2) yes
N(1) C(1) C(2) C(3) -0.6(3) yes
N(1) C(5) C(4) C(3) 0.2(3) yes
N(1) C(5) C(6) N(2) -29.3(2) yes
N(2) Co(1) O(1) C(15) -7.6(2) yes
N(2) Co(1) N(1) C(1) -166.1(2) yes
N(2) Co(1) N(1) C(5) 13.4(1) yes
N(2) Co(1) N(3) C(8) 11.5(1) yes
N(2) Co(1) N(3) C(12) -162.2(2) yes
N(2) C(6) C(5) C(4) 154.7(2) yes
N(2) C(7) C(8) N(3) -34.6(2) yes
N(2) C(7) C(8) C(9) 146.2(2) yes
N(2) C(13) C(14) C(15) -47.9(3) yes
N(2) C(13) C(14) C(19) 133.0(2) yes
N(3) Co(1) O(1) C(15) 67.5(2) yes
N(3) Co(1) N(1) C(1) 123.2(2) yes
N(3) Co(1) N(1) C(5) -57.2(2) yes
N(3) Co(1) N(2) C(6) 89.5(1) yes
N(3) Co(1) N(2) C(7) -28.8(1) yes
N(3) Co(1) N(2) C(13) -151.5(1) yes
N(3) C(8) C(9) C(10) -1.2(3) yes
N(3) C(12) C(11) C(10) -0.6(3) yes
C(1) N(1) C(5) C(4) -0.3(3) yes
C(1) N(1) C(5) C(6) -176.2(2) yes
C(1) C(2) C(3) C(4) 0.5(3) yes
C(2) C(1) N(1) C(5) 0.5(3) yes
C(2) C(3) C(4) C(5) -0.3(3) yes
C(3) C(4) C(5) C(6) 175.8(2) yes
C(5) C(6) N(2) C(7) 153.3(2) yes
C(5) C(6) N(2) C(13) -82.0(2) yes
C(6) N(2) C(7) C(8) -74.9(2) yes
C(6) N(2) C(13) C(14) -177.7(2) yes
C(7) N(2) C(13) C(14) -54.2(2) yes
C(7) C(8) N(3) C(12) -177.0(2) yes
C(7) C(8) C(9) C(10) 177.9(2) yes
C(8) N(3) C(12) C(11) -1.3(3) yes
C(8) C(7) N(2) C(13) 162.2(2) yes
C(8) C(9) C(10) C(11) -0.7(3) yes
C(9) C(8) N(3) C(12) 2.2(3) yes
C(9) C(10) C(11) C(12) 1.5(3) yes
C(13) C(14) C(15) C(16) 177.1(2) yes
C(13) C(14) C(19) C(18) 177.1(2) yes
C(14) C(15) C(16) C(17) 6.6(3) yes
C(14) C(15) C(16) C(20) -166.4(2) yes
C(14) C(19) C(18) C(17) 4.6(3) yes
C(14) C(19) C(18) C(24) -176.6(2) yes
C(15) C(14) C(19) C(18) -2.0(3) yes
C(15) C(16) C(17) C(18) -4.1(3) yes
C(15) C(16) C(20) C(21) -59.1(2) yes
C(15) C(16) C(20) C(22) 61.8(2) yes
C(15) C(16) C(20) C(23) 178.8(2) yes
C(16) C(15) C(14) C(19) -3.8(3) yes
C(16) C(17) C(18) C(19) -1.5(3) yes
C(16) C(17) C(18) C(24) 179.6(2) yes
C(17) C(16) C(20) C(21) 128.2(2) yes
C(17) C(16) C(20) C(22) -110.9(2) yes
C(17) C(16) C(20) C(23) 6.1(3) yes
C(17) C(18) C(24) C(25) -59.2(3) yes
C(17) C(18) C(24) C(26) -179.8(2) yes
C(17) C(18) C(24) C(27) 59.8(3) yes
C(18) C(17) C(16) C(20) 168.8(2) yes
C(19) C(18) C(24) C(25) 122.0(2) yes
C(19) C(18) C(24) C(26) 1.4(3) yes
C(19) C(18) C(24) C(27) -119.0(2) yes
C(19) C(18) C(24) C(27) -119.0(2) yes
