#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/90/4339043.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_4339043
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            'C45 H55 Cl3 Co N3 O7'
_chemical_formula_weight         915.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.78(3)
_cell_angle_beta                 90.25(2)
_cell_angle_gamma                95.51(3)
_cell_formula_units_Z            2
_cell_length_a                   9.248(3)
_cell_length_b                   12.351(4)
_cell_length_c                   19.719(6)
_cell_measurement_reflns_used    20712
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2230.3(12)
_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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9747
_diffrn_measured_fraction_theta_max 0.9747
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21452
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.981
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9919
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.0151
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.09400(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                8900
_reflns_number_total             9919
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic700596g-file008.cif
_cod_data_source_block           SHIMAZAKI
_cod_original_cell_volume        2230(3)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C45 H55 Cl3 Co N3 O7 '
_cod_database_code               4339043
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_calc_flag
Co(1) Co 0.36901(4) 0.18771(3) 0.33887(2) 0.0139(1) Uani 1.00 d
Cl(1) Cl -0.0142(1) -0.23990(7) 0.40959(5) 0.0369(2) Uani 1.00 d
Cl(2) Cl 0.2888(2) -0.4429(2) 0.2476(1) 0.0920(6) Uani 1.00 d
Cl(3) Cl 0.5294(3) -0.3241(2) 0.3272(1) 0.1071(7) Uani 1.00 d
O(1) O 0.4833(2) 0.0733(2) 0.3055(1) 0.0173(5) Uani 1.00 d
O(2) O 0.3228(2) 0.2123(2) 0.24708(10) 0.0167(5) Uani 1.00 d
O(3) O 0.5272(2) 0.2971(2) 0.3297(1) 0.0177(5) Uani 1.00 d
O(4) O 0.0375(3) -0.1506(3) 0.4592(1) 0.0424(8) Uani 1.00 d
O(5) O -0.0955(4) -0.1962(3) 0.3587(2) 0.060(1) Uani 1.00 d
O(6) O 0.1124(5) -0.2855(3) 0.3799(2) 0.083(1) Uani 1.00 d
O(7) O -0.1018(5) -0.3188(3) 0.4433(3) 0.097(2) Uani 1.00 d
N(1) N 0.2273(3) 0.2971(2) 0.3663(1) 0.0186(6) Uani 1.00 d
N(2) N 0.1940(3) 0.0901(2) 0.3475(1) 0.0171(6) Uani 1.00 d
N(3) N 0.4142(3) 0.1561(2) 0.4319(1) 0.0190(6) Uani 1.00 d
C(1) C 0.3858(4) 0.4343(3) 0.4392(2) 0.0377(10) Uani 1.00 d
C(2) C 0.2463(3) 0.3978(3) 0.4015(2) 0.0243(8) Uani 1.00 d
C(3) C 0.1337(4) 0.4659(3) 0.4049(2) 0.0286(8) Uani 1.00 d
C(4) C 0.0021(4) 0.4319(3) 0.3733(2) 0.0301(8) Uani 1.00 d
C(5) C -0.0195(3) 0.3248(3) 0.3401(2) 0.0244(8) Uani 1.00 d
C(6) C 0.0945(3) 0.2608(2) 0.3389(1) 0.0189(7) Uani 1.00 d
C(7) C 0.0783(3) 0.1413(2) 0.3125(1) 0.0187(7) Uani 1.00 d
C(8) C 0.1587(3) 0.0924(3) 0.4218(1) 0.0212(7) Uani 1.00 d
C(9) C 0.2969(3) 0.1093(3) 0.4630(2) 0.0217(7) Uani 1.00 d
C(10) C 0.3026(4) 0.0800(3) 0.5288(2) 0.0290(8) Uani 1.00 d
C(11) C 0.4322(4) 0.1008(3) 0.5648(2) 0.0312(9) Uani 1.00 d
C(12) C 0.5529(4) 0.1467(3) 0.5333(2) 0.0283(8) Uani 1.00 d
C(13) C 0.5446(3) 0.1717(3) 0.4659(2) 0.0221(7) Uani 1.00 d
C(14) C 0.6811(3) 0.2112(3) 0.4309(2) 0.0259(8) Uani 1.00 d
C(15) C 0.2062(3) -0.0257(2) 0.3184(2) 0.0196(7) Uani 1.00 d
C(16) C 0.2836(3) -0.0379(2) 0.2521(1) 0.0170(7) Uani 1.00 d
C(17) C 0.4299(3) 0.0085(2) 0.2508(1) 0.0160(6) Uani 1.00 d
C(18) C 0.5153(3) -0.0218(2) 0.1939(1) 0.0165(6) Uani 1.00 d
C(19) C 0.4459(3) -0.0886(2) 0.1390(2) 0.0200(7) Uani 1.00 d
C(20) C 0.2979(3) -0.1270(2) 0.1371(2) 0.0212(7) Uani 1.00 d
C(21) C 0.2188(3) -0.1022(2) 0.1957(2) 0.0208(7) Uani 1.00 d
C(22) C 0.6804(3) 0.0097(2) 0.1933(2) 0.0190(7) Uani 1.00 d
C(23) C 0.7505(3) -0.0444(3) 0.2506(2) 0.0253(8) Uani 1.00 d
C(24) C 0.7167(3) 0.1337(3) 0.2040(2) 0.0224(7) Uani 1.00 d
C(25) C 0.7495(3) -0.0316(3) 0.1256(2) 0.0275(8) Uani 1.00 d
C(26) C 0.2288(3) -0.1975(3) 0.0746(2) 0.0292(8) Uani 1.00 d
C(27) C 0.0865(6) -0.1538(7) 0.0556(4) 0.124(3) Uani 1.00 d
C(28) C 0.3249(5) -0.1948(4) 0.0121(2) 0.050(1) Uani 1.00 d
C(29) C 0.2056(7) -0.3164(4) 0.0899(3) 0.070(2) Uani 1.00 d
C(30) C 0.4115(3) 0.2880(2) 0.2241(1) 0.0151(6) Uani 1.00 d
C(31) C 0.4019(3) 0.3246(2) 0.1579(1) 0.0186(7) Uani 1.00 d
C(32) C 0.5108(3) 0.4021(3) 0.1422(2) 0.0217(7) Uani 1.00 d
C(33) C 0.6265(3) 0.4491(2) 0.1879(2) 0.0212(7) Uani 1.00 d
C(34) C 0.6327(3) 0.4162(2) 0.2521(2) 0.0195(7) Uani 1.00 d
C(35) C 0.5260(3) 0.3348(2) 0.2710(1) 0.0159(6) Uani 1.00 d
C(36) C 0.2769(3) 0.2784(3) 0.1085(2) 0.0232(7) Uani 1.00 d
C(37) C 0.2822(4) 0.1555(3) 0.0908(2) 0.0304(9) Uani 1.00 d
C(38) C 0.1305(3) 0.3021(3) 0.1421(2) 0.0310(9) Uani 1.00 d
C(39) C 0.2856(4) 0.3334(3) 0.0419(2) 0.0349(9) Uani 1.00 d
C(40) C 0.7391(4) 0.5354(3) 0.1627(2) 0.0260(8) Uani 1.00 d
C(41) C 0.8119(4) 0.4847(3) 0.0988(2) 0.0333(9) Uani 1.00 d
C(42) C 0.6628(5) 0.6336(3) 0.1443(2) 0.038(1) Uani 1.00 d
C(43) C 0.8561(4) 0.5766(4) 0.2172(2) 0.042(1) Uani 1.00 d
C(44) C 0.3760(8) -0.3133(6) 0.2837(4) 0.096(3) Uani 1.00 d
H(1) H 0.4028 0.3859 0.4725 0.0462 Uiso 1.00 calc
H(2) H 0.4659 0.4335 0.4078 0.0462 Uiso 1.00 calc
H(3) H 0.3849 0.5062 0.4608 0.0462 Uiso 1.00 calc
H(4) H 0.1471 0.5361 0.4297 0.0339 Uiso 1.00 calc
H(5) H -0.0733 0.4790 0.3737 0.0349 Uiso 1.00 calc
H(6) H -0.1093 0.2987 0.3185 0.0287 Uiso 1.00 calc
H(7) H 0.0907 0.1326 0.2643 0.0228 Uiso 1.00 calc
H(8) H -0.0151 0.1079 0.3229 0.0228 Uiso 1.00 calc
H(9) H 0.1010 0.1508 0.4346 0.0248 Uiso 1.00 calc
H(10) H 0.1065 0.0251 0.4306 0.0248 Uiso 1.00 calc
H(11) H 0.2184 0.0466 0.5491 0.0345 Uiso 1.00 calc
H(12) H 0.4394 0.0834 0.6106 0.0376 Uiso 1.00 calc
H(13) H 0.6434 0.1616 0.5578 0.0329 Uiso 1.00 calc
H(14) H 0.7616 0.2183 0.4615 0.0303 Uiso 1.00 calc
H(15) H 0.6983 0.1596 0.3929 0.0303 Uiso 1.00 calc
H(16) H 0.6703 0.2800 0.4146 0.0303 Uiso 1.00 calc
H(17) H 0.2586 -0.0601 0.3505 0.0226 Uiso 1.00 calc
H(18) H 0.1116 -0.0616 0.3120 0.0226 Uiso 1.00 calc
H(19) H 0.5030 -0.1086 0.1004 0.0242 Uiso 1.00 calc
H(20) H 0.1196 -0.1308 0.1977 0.0250 Uiso 1.00 calc
H(21) H 0.7119 -0.0203 0.2935 0.0314 Uiso 1.00 calc
H(22) H 0.7323 -0.1221 0.2429 0.0314 Uiso 1.00 calc
H(23) H 0.8533 -0.0255 0.2518 0.0314 Uiso 1.00 calc
H(24) H 0.8186 0.1516 0.2061 0.0273 Uiso 1.00 calc
H(25) H 0.6767 0.1670 0.1675 0.0273 Uiso 1.00 calc
H(26) H 0.6753 0.1621 0.2458 0.0273 Uiso 1.00 calc
H(27) H 0.7306 -0.1101 0.1183 0.0335 Uiso 1.00 calc
H(28) H 0.7086 -0.0009 0.0889 0.0335 Uiso 1.00 calc
H(29) H 0.8514 -0.0133 0.1277 0.0335 Uiso 1.00 calc
H(30) H 0.1033 -0.0828 0.0428 0.1281 Uiso 1.00 calc
H(31) H 0.0401 -0.2012 0.0181 0.1281 Uiso 1.00 calc
H(32) H 0.0221 -0.1548 0.0934 0.1281 Uiso 1.00 calc
H(33) H 0.4170 -0.2208 0.0221 0.0612 Uiso 1.00 calc
H(34) H 0.2803 -0.2415 -0.0251 0.0612 Uiso 1.00 calc
H(35) H 0.3419 -0.1228 -0.0002 0.0612 Uiso 1.00 calc
H(36) H 0.1493 -0.3234 0.1299 0.0870 Uiso 1.00 calc
H(37) H 0.1663 -0.3631 0.0535 0.0870 Uiso 1.00 calc
H(38) H 0.3021 -0.3412 0.1011 0.0870 Uiso 1.00 calc
H(39) H 0.5082 0.4268 0.0978 0.0250 Uiso 1.00 calc
H(40) H 0.7071 0.4476 0.2835 0.0225 Uiso 1.00 calc
H(41) H 0.2765 0.1199 0.1316 0.0372 Uiso 1.00 calc
H(42) H 0.2021 0.1271 0.0618 0.0372 Uiso 1.00 calc
H(43) H 0.3702 0.1418 0.0685 0.0372 Uiso 1.00 calc
H(44) H 0.1286 0.3800 0.1517 0.0380 Uiso 1.00 calc
H(45) H 0.0520 0.2748 0.1124 0.0380 Uiso 1.00 calc
H(46) H 0.1210 0.2700 0.1838 0.0380 Uiso 1.00 calc
H(47) H 0.3744 0.3218 0.0196 0.0442 Uiso 1.00 calc
H(48) H 0.2063 0.3063 0.0128 0.0442 Uiso 1.00 calc
H(49) H 0.2825 0.4113 0.0526 0.0442 Uiso 1.00 calc
H(50) H 0.8595 0.4232 0.1100 0.0398 Uiso 1.00 calc
H(51) H 0.7414 0.4613 0.0642 0.0398 Uiso 1.00 calc
H(52) H 0.8825 0.5372 0.0829 0.0398 Uiso 1.00 calc
H(53) H 0.7312 0.6871 0.1286 0.0464 Uiso 1.00 calc
H(54) H 0.5915 0.6101 0.1093 0.0464 Uiso 1.00 calc
H(55) H 0.6151 0.6646 0.1834 0.0464 Uiso 1.00 calc
H(56) H 0.9056 0.5149 0.2287 0.0542 Uiso 1.00 calc
H(57) H 0.9247 0.6282 0.2006 0.0542 Uiso 1.00 calc
H(58) H 0.8127 0.6068 0.2572 0.0542 Uiso 1.00 calc
H(59) H 0.3964 -0.2703 0.2452 0.1057 Uiso 1.00 calc
H(60) H 0.3062 -0.2782 0.3109 0.1057 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
O(1) Co(1) O(2) 90.13(9) yes
O(1) Co(1) O(3) 91.79(9) yes
O(1) Co(1) N(1) 172.40(9) yes
O(1) Co(1) N(2) 94.28(10) yes
O(1) Co(1) N(3) 88.32(9) yes
O(2) Co(1) O(3) 83.94(8) yes
O(2) Co(1) N(1) 85.47(9) yes
O(2) Co(1) N(2) 93.41(9) yes
O(2) Co(1) N(3) 177.66(9) yes
O(3) Co(1) N(1) 93.90(10) yes
O(3) Co(1) N(2) 173.39(9) yes
O(3) Co(1) N(3) 97.85(9) yes
N(1) Co(1) N(2) 79.8(1) yes
N(1) Co(1) N(3) 95.9(1) yes
N(2) Co(1) N(3) 85.0(1) yes
O(4) Cl(1) O(5) 107.7(2) yes
O(4) Cl(1) O(6) 107.1(2) yes
O(4) Cl(1) O(7) 108.7(2) yes
O(5) Cl(1) O(6) 110.3(2) yes
O(5) Cl(1) O(7) 111.6(3) yes
O(6) Cl(1) O(7) 111.3(2) yes
Co(1) O(1) C(17) 116.2(2) yes
Co(1) O(2) C(30) 112.6(2) yes
Co(1) O(3) C(35) 112.1(2) yes
Co(1) N(1) C(2) 131.3(2) yes
Co(1) N(1) C(6) 109.5(2) yes
C(2) N(1) C(6) 118.9(3) yes
Co(1) N(2) C(7) 104.5(2) yes
Co(1) N(2) C(8) 107.9(2) yes
Co(1) N(2) C(15) 114.0(2) yes
C(7) N(2) C(8) 108.4(2) yes
C(7) N(2) C(15) 112.3(2) yes
C(8) N(2) C(15) 109.4(2) yes
Co(1) N(3) C(9) 112.4(2) yes
Co(1) N(3) C(13) 128.7(2) yes
C(9) N(3) C(13) 118.9(3) yes
N(1) C(2) C(1) 119.9(3) yes
N(1) C(2) C(3) 120.2(3) yes
C(1) C(2) C(3) 119.8(3) yes
C(2) C(3) C(4) 120.7(3) yes
C(3) C(4) C(5) 118.6(3) yes
C(4) C(5) C(6) 118.2(3) yes
N(1) C(6) C(5) 123.0(3) yes
N(1) C(6) C(7) 114.2(2) yes
C(5) C(6) C(7) 122.6(3) yes
N(2) C(7) C(6) 106.2(2) yes
N(2) C(8) C(9) 109.3(2) yes
N(3) C(9) C(8) 115.8(3) yes
N(3) C(9) C(10) 122.7(3) yes
C(8) C(9) C(10) 121.5(3) yes
C(9) C(10) C(11) 118.7(3) yes
C(10) C(11) C(12) 119.0(3) yes
C(11) C(12) C(13) 120.7(3) yes
N(3) C(13) C(12) 119.7(3) yes
N(3) C(13) C(14) 120.9(3) yes
C(12) C(13) C(14) 119.4(3) yes
N(2) C(15) C(16) 115.1(2) yes
C(15) C(16) C(17) 117.4(2) yes
C(15) C(16) C(21) 120.9(2) yes
C(17) C(16) C(21) 121.4(3) yes
O(1) C(17) C(16) 118.4(3) yes
O(1) C(17) C(18) 123.0(2) yes
C(16) C(17) C(18) 118.4(3) yes
C(17) C(18) C(19) 117.6(2) yes
C(17) C(18) C(22) 121.8(2) yes
C(19) C(18) C(22) 120.4(3) yes
C(18) C(19) C(20) 124.2(3) yes
C(19) C(20) C(21) 116.8(3) yes
C(19) C(20) C(26) 121.3(3) yes
C(21) C(20) C(26) 121.8(3) yes
C(16) C(21) C(20) 121.0(3) yes
C(18) C(22) C(23) 108.2(2) yes
C(18) C(22) C(24) 111.4(2) yes
C(18) C(22) C(25) 112.3(2) yes
C(23) C(22) C(24) 110.0(2) yes
C(23) C(22) C(25) 107.4(2) yes
C(24) C(22) C(25) 107.5(3) yes
C(20) C(26) C(27) 109.5(3) yes
C(20) C(26) C(28) 112.5(3) yes
C(20) C(26) C(29) 109.6(3) yes
C(27) C(26) C(28) 106.6(5) yes
C(27) C(26) C(29) 111.9(5) yes
C(28) C(26) C(29) 106.7(3) yes
O(2) C(30) C(31) 124.9(2) yes
O(2) C(30) C(35) 114.8(2) yes
C(31) C(30) C(35) 120.3(3) yes
C(30) C(31) C(32) 115.8(3) yes
C(30) C(31) C(36) 120.7(3) yes
C(32) C(31) C(36) 123.5(3) yes
C(31) C(32) C(33) 124.8(3) yes
C(32) C(33) C(34) 119.2(3) yes
C(32) C(33) C(40) 118.3(3) yes
C(34) C(33) C(40) 122.5(3) yes
C(33) C(34) C(35) 119.0(3) yes
O(3) C(35) C(30) 116.5(2) yes
O(3) C(35) C(34) 122.6(2) yes
C(30) C(35) C(34) 120.9(2) yes
C(31) C(36) C(37) 110.2(3) yes
C(31) C(36) C(38) 109.0(3) yes
C(31) C(36) C(39) 111.4(3) yes
C(37) C(36) C(38) 110.5(3) yes
C(37) C(36) C(39) 108.3(3) yes
C(38) C(36) C(39) 107.3(3) yes
C(33) C(40) C(41) 108.9(3) yes
C(33) C(40) C(42) 109.5(3) yes
C(33) C(40) C(43) 111.9(3) yes
C(41) C(40) C(42) 109.1(3) yes
C(41) C(40) C(43) 109.2(3) yes
C(42) C(40) C(43) 108.2(3) yes
Cl(2) C(44) Cl(3) 113.4(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co(1) O(1) 1.911(2) yes
Co(1) O(2) 1.918(2) yes
Co(1) O(3) 1.916(2) yes
Co(1) N(1) 2.009(3) yes
Co(1) N(2) 1.942(2) yes
Co(1) N(3) 1.965(2) yes
Cl(1) O(4) 1.441(3) yes
Cl(1) O(5) 1.430(4) yes
Cl(1) O(6) 1.448(3) yes
Cl(1) O(7) 1.424(3) yes
Cl(2) C(44) 1.799(9) yes
Cl(3) C(44) 1.677(9) yes
O(1) C(17) 1.339(3) yes
O(2) C(30) 1.301(3) yes
O(3) C(35) 1.291(3) yes
N(1) C(2) 1.357(4) yes
N(1) C(6) 1.357(4) yes
N(2) C(7) 1.494(3) yes
N(2) C(8) 1.502(4) yes
N(2) C(15) 1.501(4) yes
N(3) C(9) 1.358(4) yes
N(3) C(13) 1.365(4) yes
C(1) C(2) 1.494(4) yes
C(2) C(3) 1.398(4) yes
C(3) C(4) 1.375(5) yes
C(4) C(5) 1.411(5) yes
C(5) C(6) 1.376(4) yes
C(6) C(7) 1.508(4) yes
C(8) C(9) 1.496(4) yes
C(9) C(10) 1.384(4) yes
C(10) C(11) 1.381(5) yes
C(11) C(12) 1.381(5) yes
C(12) C(13) 1.398(4) yes
C(13) C(14) 1.505(4) yes
C(15) C(16) 1.495(4) yes
C(16) C(17) 1.419(4) yes
C(16) C(21) 1.397(4) yes
C(17) C(18) 1.416(4) yes
C(18) C(19) 1.406(4) yes
C(18) C(22) 1.540(4) yes
C(19) C(20) 1.404(4) yes
C(20) C(21) 1.393(4) yes
C(20) C(26) 1.534(4) yes
C(22) C(23) 1.539(4) yes
C(22) C(24) 1.529(4) yes
C(22) C(25) 1.544(4) yes
C(26) C(27) 1.529(6) yes
C(26) C(28) 1.525(6) yes
C(26) C(29) 1.524(6) yes
C(30) C(31) 1.430(4) yes
C(30) C(35) 1.441(4) yes
C(31) C(32) 1.379(4) yes
C(31) C(36) 1.537(4) yes
C(32) C(33) 1.436(4) yes
C(33) C(34) 1.370(4) yes
C(33) C(40) 1.538(4) yes
C(34) C(35) 1.419(4) yes
C(36) C(37) 1.529(5) yes
C(36) C(38) 1.550(5) yes
C(36) C(39) 1.536(4) yes
C(40) C(41) 1.537(5) yes
C(40) C(42) 1.534(5) yes
C(40) C(43) 1.535(5) 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(17) C(16) -50.3(3) yes
Co(1) O(1) C(17) C(18) 134.3(2) yes
Co(1) O(2) C(30) C(31) -179.0(2) yes
Co(1) O(2) C(30) C(35) 1.5(3) yes
Co(1) O(3) C(35) C(30) -1.0(3) yes
Co(1) O(3) C(35) C(34) -179.7(2) yes
Co(1) N(1) C(2) C(1) -12.8(5) yes
Co(1) N(1) C(2) C(3) 169.8(3) yes
Co(1) N(1) C(6) C(5) -170.0(2) yes
Co(1) N(1) C(6) C(7) 15.0(3) yes
Co(1) N(2) C(7) C(6) -47.2(2) yes
Co(1) N(2) C(8) C(9) -32.6(3) yes
Co(1) N(2) C(15) C(16) -41.3(3) yes
Co(1) N(3) C(9) C(8) -0.6(3) yes
Co(1) N(3) C(9) C(10) -179.9(3) yes
Co(1) N(3) C(13) C(12) 178.0(2) yes
Co(1) N(3) C(13) C(14) -4.5(4) yes
O(1) Co(1) O(2) C(30) -93.4(2) yes
O(1) Co(1) O(3) C(35) 91.4(2) yes
O(1) Co(1) N(1) C(2) -170.2(6) yes
O(1) Co(1) N(1) C(6) 4.8(8) yes
O(1) Co(1) N(2) C(7) -130.3(2) yes
O(1) Co(1) N(2) C(8) 114.5(2) yes
O(1) Co(1) N(2) C(15) -7.3(2) yes
O(1) Co(1) N(3) C(9) -109.7(2) yes
O(1) Co(1) N(3) C(13) 67.9(3) yes
O(1) C(17) C(16) C(15) -9.5(4) yes
O(1) C(17) C(16) C(21) 177.1(2) yes
O(1) C(17) C(18) C(19) -178.8(3) yes
O(1) C(17) C(18) C(22) 5.4(4) yes
O(2) Co(1) O(1) C(17) -39.2(2) yes
O(2) Co(1) O(3) C(35) 1.4(2) yes
O(2) Co(1) N(1) C(2) -115.4(3) yes
O(2) Co(1) N(1) C(6) 59.6(2) yes
O(2) Co(1) N(2) C(7) -39.9(2) yes
O(2) Co(1) N(2) C(8) -155.1(2) yes
O(2) Co(1) N(2) C(15) 83.0(2) yes
O(2) Co(1) N(3) C(9) -61(2) yes
O(2) Co(1) N(3) C(13) 116(2) yes
O(2) C(30) C(31) C(32) -177.0(3) yes
O(2) C(30) C(31) C(36) 2.8(4) yes
O(2) C(30) C(35) O(3) -0.3(4) yes
O(2) C(30) C(35) C(34) 178.4(3) yes
O(3) Co(1) O(1) C(17) -123.2(2) yes
O(3) Co(1) O(2) C(30) -1.6(2) yes
O(3) Co(1) N(1) C(2) -31.8(3) yes
O(3) Co(1) N(1) C(6) 143.2(2) yes
O(3) Co(1) N(2) C(7) 26.3(9) yes
O(3) Co(1) N(2) C(8) -89.0(8) yes
O(3) Co(1) N(2) C(15) 149.2(7) yes
O(3) Co(1) N(3) C(9) 158.7(2) yes
O(3) Co(1) N(3) C(13) -23.7(3) yes
O(3) C(35) C(30) C(31) -179.9(3) yes
O(3) C(35) C(34) C(33) 177.8(3) yes
N(1) Co(1) O(1) C(17) 15.3(8) yes
N(1) Co(1) O(2) C(30) 92.8(2) yes
N(1) Co(1) O(3) C(35) -83.6(2) yes
N(1) Co(1) N(2) C(7) 44.9(2) yes
N(1) Co(1) N(2) C(8) -70.4(2) yes
N(1) Co(1) N(2) C(15) 167.8(2) yes
N(1) Co(1) N(3) C(9) 63.9(2) yes
N(1) Co(1) N(3) C(13) -118.5(3) yes
N(1) C(2) C(3) C(4) 0.5(5) yes
N(1) C(6) C(5) C(4) -2.1(5) yes
N(1) C(6) C(7) N(2) 20.7(3) yes
N(2) Co(1) O(1) C(17) 54.2(2) yes
N(2) Co(1) O(2) C(30) 172.3(2) yes
N(2) Co(1) O(3) C(35) -65.3(8) yes
N(2) Co(1) N(1) C(2) 150.3(3) yes
N(2) Co(1) N(1) C(6) -34.7(2) yes
N(2) Co(1) N(3) C(9) -15.3(2) yes
N(2) Co(1) N(3) C(13) 162.3(3) yes
N(2) C(7) C(6) C(5) -154.3(3) yes
N(2) C(8) C(9) N(3) 22.2(4) yes
N(2) C(8) C(9) C(10) -158.5(3) yes
N(2) C(15) C(16) C(17) 60.1(3) yes
N(2) C(15) C(16) C(21) -126.5(3) yes
N(3) Co(1) O(1) C(17) 139.0(2) yes
N(3) Co(1) O(2) C(30) -141(2) yes
N(3) Co(1) O(3) C(35) 179.9(2) yes
N(3) Co(1) N(1) C(2) 66.5(3) yes
N(3) Co(1) N(1) C(6) -118.5(2) yes
N(3) Co(1) N(2) C(7) 141.8(2) yes
N(3) Co(1) N(2) C(8) 26.5(2) yes
N(3) Co(1) N(2) C(15) -95.3(2) yes
N(3) C(9) C(10) C(11) 1.2(5) yes
N(3) C(13) C(12) C(11) 3.5(5) yes
C(1) C(2) N(1) C(6) 172.6(3) yes
C(1) C(2) C(3) C(4) -176.9(4) yes
C(2) N(1) C(6) C(5) 5.7(4) yes
C(2) N(1) C(6) C(7) -169.3(3) yes
C(2) C(3) C(4) C(5) 3.0(6) yes
C(3) C(2) N(1) C(6) -4.8(5) yes
C(3) C(4) C(5) C(6) -2.2(5) yes
C(4) C(5) C(6) C(7) 172.5(3) yes
C(6) C(7) N(2) C(8) 67.7(3) yes
C(6) C(7) N(2) C(15) -171.3(2) yes
C(7) N(2) C(8) C(9) -145.3(2) yes
C(7) N(2) C(15) C(16) 77.3(3) yes
C(8) N(2) C(15) C(16) -162.3(2) yes
C(8) C(9) N(3) C(13) -178.5(3) yes
C(8) C(9) C(10) C(11) -178.0(3) yes
C(9) N(3) C(13) C(12) -4.5(5) yes
C(9) N(3) C(13) C(14) 173.0(3) yes
C(9) C(8) N(2) C(15) 92.0(3) yes
C(9) C(10) C(11) C(12) -2.3(5) yes
C(10) C(9) N(3) C(13) 2.2(5) yes
C(10) C(11) C(12) C(13) -0.0(6) yes
C(11) C(12) C(13) C(14) -174.1(3) yes
C(15) C(16) C(17) C(18) 166.2(2) yes
C(15) C(16) C(21) C(20) -170.4(3) yes
C(16) C(17) C(18) C(19) 5.7(4) yes
C(16) C(17) C(18) C(22) -170.1(3) yes
C(16) C(21) C(20) C(19) 2.9(4) yes
C(16) C(21) C(20) C(26) 180.0(3) yes
C(17) C(16) C(21) C(20) 2.8(4) yes
C(17) C(18) C(19) C(20) -0.0(4) yes
C(17) C(18) C(22) C(23) 62.1(3) yes
C(17) C(18) C(22) C(24) -58.9(4) yes
C(17) C(18) C(22) C(25) -179.5(3) yes
C(18) C(17) C(16) C(21) -7.2(4) yes
C(18) C(19) C(20) C(21) -4.3(5) yes
C(18) C(19) C(20) C(26) 178.6(3) yes
C(19) C(18) C(22) C(23) -113.5(3) yes
C(19) C(18) C(22) C(24) 125.5(3) yes
C(19) C(18) C(22) C(25) 4.8(4) yes
C(19) C(20) C(26) C(27) -133.1(5) yes
C(19) C(20) C(26) C(28) -14.7(5) yes
C(19) C(20) C(26) C(29) 103.9(4) yes
C(20) C(19) C(18) C(22) 175.8(3) yes
C(21) C(20) C(26) C(27) 50.0(6) yes
C(21) C(20) C(26) C(28) 168.4(3) yes
C(21) C(20) C(26) C(29) -73.1(4) yes
C(30) C(31) C(32) C(33) -2.1(5) yes
C(30) C(31) C(36) C(37) -62.2(4) yes
C(30) C(31) C(36) C(38) 59.3(4) yes
C(30) C(31) C(36) C(39) 177.5(3) yes
C(30) C(35) C(34) C(33) -0.8(4) yes
C(31) C(30) C(35) C(34) -1.2(4) yes
C(31) C(32) C(33) C(34) 0.2(5) yes
C(31) C(32) C(33) C(40) -179.6(3) yes
C(32) C(31) C(30) C(35) 2.5(4) yes
C(32) C(31) C(36) C(37) 117.5(3) yes
C(32) C(31) C(36) C(38) -121.0(3) yes
C(32) C(31) C(36) C(39) -2.7(4) yes
C(32) C(33) C(34) C(35) 1.3(5) yes
C(32) C(33) C(40) C(41) -58.6(4) yes
C(32) C(33) C(40) C(42) 60.6(4) yes
C(32) C(33) C(40) C(43) -179.4(3) yes
C(33) C(32) C(31) C(36) 178.1(3) yes
C(34) C(33) C(40) C(41) 121.6(3) yes
C(34) C(33) C(40) C(42) -119.2(3) yes
C(34) C(33) C(40) C(43) 0.8(5) yes
C(35) C(30) C(31) C(36) -177.7(3) yes
C(35) C(34) C(33) C(40) -178.9(3) yes
C(35) C(34) C(33) C(40) -178.9(3) yes
