#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:35:28 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350640.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_4350640
loop_
_publ_author_name
'Karasawa, Satoru'
'Nakano, Kimihiro'
'Yoshihara, Daisuke'
'Yamamoto, Noriko'
'Tanokashira, Jun-ichi'
'Yoshizaki, Takahito'
'Inagaki, Yuji'
'Koga, Noboru'
_publ_section_title
;
 Magnetic properties of 1:2 mixed cobalt(II) salicylaldehyde Schiff-base
 complexes with pyridine ligands carrying high-spin carbenes (Scar = 2/2,
 4/2, 6/2, and 8/2) in dilute frozen solutions: role of organic spin in
 heterospin single-molecule magnets.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5447
_journal_page_last               5457
_journal_paper_doi               10.1021/ic403074d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C38 H34 Co N4 O2 '
_chemical_formula_sum            'C38 H34 Co N4 O2'
_chemical_formula_weight         637.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.584(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.253(4)
_cell_length_b                   12.060(4)
_cell_length_c                   23.477(7)
_cell_measurement_temperature    90
_cell_volume                     3203.2(18)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16673
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.26
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.95
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6942
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0804P)²+4.5038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                5787
_reflns_number_total             6942
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic403074d_si_003.cif
_cod_data_source_block           966174(cobalt)
_cod_original_cell_volume        3203.1(17)
_cod_original_formula_sum        'C38 H34 Co N4 O2 '
_cod_database_code               4350640
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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
Co(1) Co 0.17809(2) 0.75785(2) 0.875181(13) 0.01465(11) Uani 1.00 1 d
O(2) O 0.10044(12) 0.88373(12) 0.89941(7) 0.0164(3) Uani 1.00 1 d
O(3) O 0.25464(12) 0.62974(13) 0.85084(7) 0.0179(3) Uani 1.00 1 d
N(1) N 0.04754(15) 0.77809(16) 0.78095(9) 0.0176(3) Uani 1.00 1 d
N(2) N 0.29843(15) 0.72799(15) 0.96953(9) 0.0164(3) Uani 1.00 1 d
N(9) N 0.29859(15) 0.87765(16) 0.86366(8) 0.0164(3) Uani 1.00 1 d
N(10) N 0.04862(15) 0.64393(16) 0.88653(8) 0.0177(3) Uani 1.00 1 d
C(1) C 0.36038(18) 0.85568(19) 1.05801(10) 0.0194(4) Uani 1.00 1 d
C(2) C 0.23589(19) 0.88819(19) 1.11514(10) 0.0184(4) Uani 1.00 1 d
C(3) C 0.17743(19) 0.75631(18) 1.03058(11) 0.0169(4) Uani 1.00 1 d
C(4) C 0.15204(17) 0.97241(17) 0.92958(9) 0.0148(4) Uani 1.00 1 d
C(5) C 0.26096(17) 1.01633(18) 0.92983(10) 0.0159(4) Uani 1.00 1 d
C(6) C 0.25245(19) 1.16929(19) 0.99653(10) 0.0193(4) Uani 1.00 1 d
C(14) C 0.15705(18) 0.80929(19) 1.07783(10) 0.0181(4) Uani 1.00 1 d
C(15) C 0.32352(17) 0.96955(18) 0.89430(10) 0.0171(4) Uani 1.00 1 d
C(16) C 0.55820(19) 0.58832(18) 0.96316(11) 0.0193(4) Uani 1.00 1 d
C(17) C 0.30744(18) 1.11442(19) 0.96328(10) 0.0183(4) Uani 1.00 1 d
C(18) C 0.09627(18) 1.03205(18) 0.96247(10) 0.0174(4) Uani 1.00 1 d
C(19) C 0.60728(19) 0.53253(19) 0.92776(11) 0.0213(4) Uani 1.00 1 d
C(20) C 0.5158(2) 0.78558(19) 0.76747(11) 0.0219(4) Uani 1.00 1 d
C(21) C -0.1156(2) 0.8793(2) 0.70828(11) 0.0247(4) Uani 1.00 1 d
C(22) C 0.36596(18) 0.60148(17) 0.87646(10) 0.0171(4) Uani 1.00 1 d
C(23) C 0.49426(19) 0.84048(18) 0.86194(11) 0.0185(4) Uani 1.00 1 d
C(24) C 0.2096(2) 0.9486(2) 1.16446(12) 0.0250(5) Uani 1.00 1 d
C(25) C 0.56459(19) 0.80887(19) 0.83006(11) 0.0212(4) Uani 1.00 1 d
C(26) C 0.28032(18) 0.77858(18) 1.02020(10) 0.0162(4) Uani 1.00 1 d
C(27) C -0.0200(2) 0.86915(19) 0.76390(11) 0.0215(4) Uani 1.00 1 d
C(28) C 0.32187(19) 0.82589(19) 0.76820(11) 0.0207(4) Uani 1.00 1 d
C(29) C 0.43936(18) 0.62454(18) 0.93911(10) 0.0177(4) Uani 1.00 1 d
C(30) C 0.3932(2) 0.7956(2) 0.73697(11) 0.0225(4) Uani 1.00 1 d
C(31) C 0.0214(2) 0.6940(2) 0.74073(11) 0.0234(4) Uani 1.00 1 d
C(32) C 0.39967(18) 0.68042(18) 0.98216(10) 0.0169(4) Uani 1.00 1 d
C(33) C 0.33808(19) 0.9091(2) 1.10473(11) 0.0210(4) Uani 1.00 1 d
C(34) C 0.5355(2) 0.5095(2) 0.86608(12) 0.0230(4) Uani 1.00 1 d
C(35) C -0.1487(2) 0.6014(2) 0.87741(13) 0.0295(5) Uani 1.00 1 d
C(36) C 0.0795(2) 0.5397(2) 0.90582(11) 0.0222(4) Uani 1.00 1 d
C(37) C 0.14521(19) 1.12660(19) 0.99548(10) 0.0191(4) Uani 1.00 1 d
C(38) C -0.0643(2) 0.6738(2) 0.87336(11) 0.0233(4) Uani 1.00 1 d
C(39) C 0.37218(18) 0.84925(18) 0.83090(10) 0.0173(4) Uani 1.00 1 d
C(40) C -0.0713(2) 0.6978(2) 0.68377(13) 0.0328(5) Uani 1.00 1 d
C(41) C 0.41854(19) 0.54212(19) 0.84145(11) 0.0203(4) Uani 1.00 1 d
C(42) C 0.5917(2) 0.7480(2) 0.73345(14) 0.0302(5) Uani 1.00 1 d
C(43) C -0.1414(2) 0.7908(2) 0.66762(12) 0.0297(5) Uani 1.00 1 d
C(44) C 0.0009(2) 0.4625(2) 0.91170(13) 0.0295(5) Uani 1.00 1 d
C(45) C -0.1156(2) 0.4936(2) 0.89654(14) 0.0317(5) Uani 1.00 1 d
H(1) H 0.530(2) 0.852(2) 0.9066(12) 0.019(6) Uiso 1.00 1 c
H(2) H 0.651(2) 0.802(2) 0.8536(12) 0.019(6) Uiso 1.00 1 c
H(3) H 0.359(2) 0.782(2) 0.6942(13) 0.017(6) Uiso 1.00 1 c
H(4) H 0.238(2) 0.830(2) 0.7469(12) 0.025(6) Uiso 1.00 1 c
H(5) H 0.367(2) 0.531(2) 0.7978(12) 0.014(5) Uiso 1.00 1 c
H(6) H 0.565(2) 0.470(2) 0.8396(12) 0.021(6) Uiso 1.00 1 c
H(7) H 0.685(2) 0.510(2) 0.9448(12) 0.022(6) Uiso 1.00 1 c
H(8) H 0.607(2) 0.600(2) 1.0067(11) 0.012(5) Uiso 1.00 1 c
H(9) H 0.377(2) 1.145(2) 0.9613(12) 0.026(6) Uiso 1.00 1 c
H(10) H 0.283(2) 1.240(2) 1.0172(14) 0.026(7) Uiso 1.00 1 c
H(11) H 0.107(2) 1.165(2) 1.0207(13) 0.029(7) Uiso 1.00 1 c
H(12) H 0.022(2) 1.003(2) 0.9609(11) 0.018(6) Uiso 1.00 1 c
H(13) H 0.087(2) 0.791(2) 1.0857(12) 0.022(6) Uiso 1.00 1 c
H(14) H 0.457(2) 0.681(2) 1.0253(11) 0.013(5) Uiso 1.00 1 c
H(15) H -0.162(2) 0.946(2) 0.6993(12) 0.028(7) Uiso 1.00 1 c
H(16) H 0.556(3) 0.764(2) 0.6911(19) 0.050(10) Uiso 1.00 1 c
H(17) H 0.389(2) 1.014(2) 0.8936(10) 0.012(5) Uiso 1.00 1 c
H(18) H 0.155(2) 0.523(2) 0.9150(12) 0.020(6) Uiso 1.00 1 c
H(19) H 0.027(2) 0.387(2) 0.9246(15) 0.045(9) Uiso 1.00 1 c
H(20) H -0.172(2) 0.441(2) 0.9005(13) 0.031(7) Uiso 1.00 1 c
H(21) H -0.231(2) 0.628(2) 0.8689(14) 0.044(8) Uiso 1.00 1 c
H(22) H 0.124(2) 0.707(2) 1.0058(13) 0.022(6) Uiso 1.00 1 c
H(23) H 0.426(2) 0.876(2) 1.0486(12) 0.025(6) Uiso 1.00 1 c
H(24) H 0.210(2) 0.904(2) 1.1990(15) 0.041(8) Uiso 1.00 1 c
H(25) H 0.603(3) 0.668(3) 0.7364(16) 0.052(9) Uiso 1.00 1 c
H(26) H -0.203(2) 0.791(2) 0.6296(14) 0.030(7) Uiso 1.00 1 c
H(27) H -0.086(2) 0.632(3) 0.6571(16) 0.050(9) Uiso 1.00 1 c
H(28) H 0.070(2) 0.627(2) 0.7534(13) 0.035(7) Uiso 1.00 1 c
H(29) H -0.001(2) 0.929(2) 0.7932(13) 0.030(7) Uiso 1.00 1 c
H(30) H 0.669(3) 0.775(3) 0.7507(18) 0.056(10) Uiso 1.00 1 c
H(31) H 0.134(3) 0.980(3) 1.1491(17) 0.055(10) Uiso 1.00 1 c
H(32) H 0.269(3) 1.010(3) 1.1829(16) 0.058(10) Uiso 1.00 1 c
H(33) H 0.394(2) 0.962(2) 1.1283(15) 0.046(9) Uiso 1.00 1 c
H(34) H -0.084(2) 0.752(2) 0.8581(13) 0.022(7) Uiso 1.00 1 c
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)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
Co Co 0.349 0.972
;
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
O(2) Co(1) O(3) 179.25(6) yes
O(2) Co(1) N(1) 87.69(6) yes
O(2) Co(1) N(2) 92.69(6) yes
O(2) Co(1) N(9) 87.15(7) yes
O(2) Co(1) N(10) 89.75(7) yes
O(3) Co(1) N(1) 92.19(6) yes
O(3) Co(1) N(2) 87.37(6) yes
O(3) Co(1) N(9) 93.60(7) yes
O(3) Co(1) N(10) 89.50(7) yes
N(1) Co(1) N(2) 175.53(7) yes
N(1) Co(1) N(9) 93.92(6) yes
N(1) Co(1) N(10) 84.87(6) yes
N(2) Co(1) N(9) 90.55(6) yes
N(2) Co(1) N(10) 90.67(6) yes
N(9) Co(1) N(10) 176.71(7) yes
Co(1) O(2) C(4) 126.61(13) yes
Co(1) O(3) C(22) 126.20(13) yes
Co(1) N(1) C(27) 121.38(15) yes
Co(1) N(1) C(31) 120.83(14) yes
C(27) N(1) C(31) 117.21(17) yes
Co(1) N(2) C(26) 121.18(12) yes
Co(1) N(2) C(32) 121.59(17) yes
C(26) N(2) C(32) 116.14(17) yes
Co(1) N(9) C(15) 122.12(17) yes
Co(1) N(9) C(39) 120.63(14) yes
C(15) N(9) C(39) 116.15(19) yes
Co(1) N(10) C(36) 120.35(15) yes
Co(1) N(10) C(38) 122.18(15) yes
C(36) N(10) C(38) 117.4(2) yes
C(26) C(1) C(33) 120.6(2) yes
C(14) C(2) C(24) 120.7(2) yes
C(14) C(2) C(33) 117.8(2) yes
C(24) C(2) C(33) 121.5(2) yes
C(14) C(3) C(26) 120.22(19) yes
O(2) C(4) C(5) 124.2(2) yes
O(2) C(4) C(18) 118.69(19) yes
C(5) C(4) C(18) 117.11(18) yes
C(4) C(5) C(15) 123.51(18) yes
C(4) C(5) C(17) 119.2(2) yes
C(15) C(5) C(17) 117.2(2) yes
C(17) C(6) C(37) 118.1(2) yes
C(2) C(14) C(3) 121.5(2) yes
N(9) C(15) C(5) 126.2(2) yes
C(19) C(16) C(29) 122.18(19) yes
C(5) C(17) C(6) 122.4(2) yes
C(4) C(18) C(37) 122.1(2) yes
C(16) C(19) C(34) 118.3(2) yes
C(25) C(20) C(30) 117.8(2) yes
C(25) C(20) C(42) 121.3(2) yes
C(30) C(20) C(42) 120.9(2) yes
C(27) C(21) C(43) 117.9(2) yes
O(3) C(22) C(29) 123.9(2) yes
O(3) C(22) C(41) 119.42(18) yes
C(29) C(22) C(41) 116.71(18) yes
C(25) C(23) C(39) 120.0(2) yes
C(20) C(25) C(23) 121.37(19) yes
N(2) C(26) C(1) 121.2(2) yes
N(2) C(26) C(3) 120.12(18) yes
C(1) C(26) C(3) 118.5(2) yes
N(1) C(27) C(21) 123.7(2) yes
C(30) C(28) C(39) 120.00(19) yes
C(16) C(29) C(22) 119.8(2) yes
C(16) C(29) C(32) 115.87(18) yes
C(22) C(29) C(32) 124.32(19) yes
C(20) C(30) C(28) 121.5(2) yes
N(1) C(31) C(40) 122.8(2) yes
N(2) C(32) C(29) 126.65(18) yes
C(1) C(33) C(2) 121.4(2) yes
C(19) C(34) C(41) 120.9(2) yes
C(38) C(35) C(45) 118.8(2) yes
N(10) C(36) C(44) 123.2(2) yes
C(6) C(37) C(18) 121.0(2) yes
N(10) C(38) C(35) 123.0(2) yes
N(9) C(39) C(23) 120.50(19) yes
N(9) C(39) C(28) 120.17(18) yes
C(23) C(39) C(28) 119.3(2) yes
C(31) C(40) C(43) 119.2(2) yes
C(22) C(41) C(34) 122.1(2) yes
C(21) C(43) C(40) 119.1(2) yes
C(36) C(44) C(45) 118.7(2) yes
C(35) C(45) C(44) 118.8(2) yes
C(26) C(1) H(23) 118.7(16) no
C(33) C(1) H(23) 120.4(17) no
C(14) C(3) H(22) 120(2) no
C(26) C(3) H(22) 119(2) no
C(17) C(6) H(10) 121(2) no
C(37) C(6) H(10) 120(2) no
C(2) C(14) H(13) 118.8(16) no
C(3) C(14) H(13) 119.7(16) no
N(9) C(15) H(17) 119.2(16) no
C(5) C(15) H(17) 114.6(16) no
C(19) C(16) H(8) 117.8(16) no
C(29) C(16) H(8) 120.0(16) no
C(5) C(17) H(9) 118.3(18) no
C(6) C(17) H(9) 119.2(18) no
C(4) C(18) H(12) 116.4(16) no
C(37) C(18) H(12) 121.5(16) no
C(16) C(19) H(7) 120.2(18) no
C(34) C(19) H(7) 121.4(18) no
C(27) C(21) H(15) 119.8(15) no
C(43) C(21) H(15) 122.2(15) no
C(25) C(23) H(1) 119.9(16) no
C(39) C(23) H(1) 119.9(17) no
C(2) C(24) H(24) 116(2) no
C(2) C(24) H(31) 112(2) no
C(2) C(24) H(32) 110(2) no
H(24) C(24) H(31) 103(3) no
H(24) C(24) H(32) 106(2) no
H(31) C(24) H(32) 109(3) no
C(20) C(25) H(2) 120.4(18) no
C(23) C(25) H(2) 118.3(18) no
N(1) C(27) H(29) 116.4(15) no
C(21) C(27) H(29) 119.8(15) no
C(30) C(28) H(4) 120.3(19) no
C(39) C(28) H(4) 119.7(19) no
C(20) C(30) H(3) 119.0(18) no
C(28) C(30) H(3) 119.5(18) no
N(1) C(31) H(28) 117.4(16) no
C(40) C(31) H(28) 119.7(16) no
N(2) C(32) H(14) 118.2(16) no
C(29) C(32) H(14) 115.2(16) no
C(1) C(33) H(33) 117(2) no
C(2) C(33) H(33) 121(2) no
C(19) C(34) H(6) 121.7(13) no
C(41) C(34) H(6) 117.3(13) no
C(38) C(35) H(21) 120(2) no
C(45) C(35) H(21) 121(2) no
N(10) C(36) H(18) 115.2(17) no
C(44) C(36) H(18) 121.6(18) no
C(6) C(37) H(11) 117.8(16) no
C(18) C(37) H(11) 121.2(16) no
N(10) C(38) H(34) 114.5(18) no
C(35) C(38) H(34) 122.5(17) no
C(31) C(40) H(27) 118.1(18) no
C(43) C(40) H(27) 122.7(18) no
C(22) C(41) H(5) 114.9(16) no
C(34) C(41) H(5) 122.9(17) no
C(20) C(42) H(16) 111(2) no
C(20) C(42) H(25) 111(2) no
C(20) C(42) H(30) 113(2) no
H(16) C(42) H(25) 106(2) no
H(16) C(42) H(30) 112(3) no
H(25) C(42) H(30) 103(3) no
C(21) C(43) H(26) 124(2) no
C(40) C(43) H(26) 117(2) no
C(36) C(44) H(19) 121(2) no
C(45) C(44) H(19) 121(2) no
C(35) C(45) H(20) 121.3(17) no
C(44) C(45) H(20) 119.8(17) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co(1) O(2) 1.9872(16) yes
Co(1) O(3) 2.0012(16) yes
Co(1) N(1) 2.1896(16) yes
Co(1) N(2) 2.1683(17) yes
Co(1) N(9) 2.156(2) yes
Co(1) N(10) 2.191(2) yes
O(2) C(4) 1.304(2) yes
O(3) C(22) 1.307(2) yes
N(1) C(27) 1.341(2) yes
N(1) C(31) 1.338(3) yes
N(2) C(26) 1.428(3) yes
N(2) C(32) 1.294(2) yes
N(9) C(15) 1.292(2) yes
N(9) C(39) 1.433(3) yes
N(10) C(36) 1.340(3) yes
N(10) C(38) 1.346(3) yes
C(1) C(26) 1.395(2) yes
C(1) C(33) 1.387(3) yes
C(2) C(14) 1.399(2) yes
C(2) C(24) 1.504(3) yes
C(2) C(33) 1.388(3) yes
C(3) C(14) 1.383(3) yes
C(3) C(26) 1.399(3) yes
C(4) C(5) 1.434(3) yes
C(4) C(18) 1.409(3) yes
C(5) C(15) 1.447(3) yes
C(5) C(17) 1.413(3) yes
C(6) C(17) 1.380(3) yes
C(6) C(37) 1.403(3) yes
C(16) C(19) 1.374(3) yes
C(16) C(29) 1.414(2) yes
C(18) C(37) 1.380(3) yes
C(19) C(34) 1.403(3) yes
C(20) C(25) 1.386(3) yes
C(20) C(30) 1.399(3) yes
C(20) C(42) 1.510(4) yes
C(21) C(27) 1.384(2) yes
C(21) C(43) 1.385(3) yes
C(22) C(29) 1.426(2) yes
C(22) C(41) 1.418(3) yes
C(23) C(25) 1.394(4) yes
C(23) C(39) 1.394(2) yes
C(28) C(30) 1.388(4) yes
C(28) C(39) 1.389(3) yes
C(29) C(32) 1.446(3) yes
C(31) C(40) 1.384(3) yes
C(34) C(41) 1.381(3) yes
C(35) C(38) 1.384(3) yes
C(35) C(45) 1.385(3) yes
C(36) C(44) 1.384(3) yes
C(40) C(43) 1.374(3) yes
C(44) C(45) 1.384(3) yes
C(1) H(23) 0.95(3) no
C(3) H(22) 0.91(2) no
C(6) H(10) 0.98(2) no
C(14) H(13) 0.97(3) no
C(15) H(17) 0.97(2) no
C(16) H(8) 0.97(2) no
C(17) H(9) 0.95(3) no
C(18) H(12) 0.97(2) no
C(19) H(7) 0.92(2) no
C(21) H(15) 0.96(2) no
C(23) H(1) 0.98(2) no
C(24) H(24) 0.97(3) no
C(24) H(31) 0.94(3) no
C(24) H(32) 1.01(3) no
C(25) H(2) 0.99(2) no
C(27) H(29) 0.96(3) no
C(28) H(4) 0.96(2) no
C(30) H(3) 0.94(2) no
C(31) H(28) 0.98(3) no
C(32) H(14) 0.99(2) no
C(33) H(33) 0.94(3) no
C(34) H(6) 0.96(3) no
C(35) H(21) 1.01(3) no
C(36) H(18) 0.89(2) no
C(37) H(11) 1.00(3) no
C(38) H(34) 1.00(2) no
C(40) H(27) 0.98(3) no
C(41) H(5) 0.98(2) no
C(42) H(16) 0.94(4) no
C(42) H(25) 0.98(3) no
C(42) H(30) 0.93(4) no
C(43) H(26) 0.92(2) no
C(44) H(19) 0.98(3) no
C(45) H(20) 0.97(3) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(3) C(21) 3.484(2) 2_546
C(2) C(30) 3.546(3) 4_565
C(5) C(40) 3.541(3) 2_556
C(6) C(23) 3.573(2) 3_677
C(14) C(18) 3.455(3) 3_577
C(14) C(37) 3.519(2) 3_577
C(16) C(16) 3.385(3) 3_667
C(16) C(29) 3.435(3) 3_667
C(16) C(32) 3.451(3) 3_667
C(18) C(14) 3.455(3) 3_577
C(18) C(18) 3.530(3) 3_577
C(19) C(32) 3.349(3) 3_667
C(21) O(3) 3.484(2) 2_556
C(21) C(36) 3.468(3) 2_556
C(23) C(6) 3.573(2) 3_677
C(23) C(33) 3.567(3) 3_677
C(29) C(16) 3.435(3) 3_667
C(30) C(2) 3.546(3) 4_564
C(32) C(16) 3.451(3) 3_667
C(32) C(19) 3.349(3) 3_667
C(33) C(23) 3.567(3) 3_677
C(36) C(21) 3.468(3) 2_546
C(37) C(14) 3.519(2) 3_577
C(40) C(5) 3.541(3) 2_546
O(2) H(27) 3.25(3) 2_556
O(2) H(31) 3.12(3) 3_577
O(3) H(15) 2.56(2) 2_546
O(3) H(24) 3.42(3) 4_564
N(2) H(7) 3.46(2) 3_667
C(1) H(9) 3.41(3) 3_677
C(1) H(16) 3.44(3) 4_565
C(1) H(17) 3.24(2) 3_677
C(2) H(3) 2.79(2) 4_565
C(2) H(12) 3.25(2) 3_577
C(3) H(7) 3.56(2) 3_667
C(3) H(11) 3.36(2) 3_577
C(3) H(19) 3.51(3) 3_567
C(3) H(20) 2.89(3) 3_567
C(4) H(27) 2.69(3) 2_556
C(4) H(31) 3.32(3) 3_577
C(5) H(26) 3.55(3) 2_556
C(5) H(27) 2.71(3) 2_556
C(6) H(1) 2.77(2) 3_677
C(6) H(2) 3.27(2) 3_677
C(6) H(8) 3.29(2) 3_677
C(6) H(26) 3.15(3) 2_556
C(6) H(27) 3.42(3) 2_556
C(14) H(3) 3.10(2) 4_565
C(14) H(11) 3.19(2) 3_577
C(14) H(12) 3.04(2) 3_577
C(14) H(19) 3.25(3) 3_567
C(14) H(20) 3.05(3) 3_567
C(15) H(23) 3.39(2) 3_677
C(15) H(27) 3.33(3) 2_556
C(16) H(8) 3.29(2) 3_667
C(16) H(10) 2.76(2) 3_677
C(16) H(14) 3.27(2) 3_667
C(17) H(1) 2.96(2) 3_677
C(17) H(8) 3.59(2) 3_677
C(17) H(23) 3.38(3) 3_677
C(17) H(26) 2.96(2) 2_556
C(17) H(27) 3.08(2) 2_556
C(18) H(11) 3.58(3) 3_577
C(18) H(12) 2.74(3) 3_577
C(18) H(13) 2.98(2) 3_577
C(18) H(27) 3.01(3) 2_556
C(18) H(31) 3.02(3) 3_577
C(19) H(10) 3.11(2) 3_677
C(19) H(14) 3.02(2) 3_667
C(19) H(20) 3.21(3) 1_655
C(19) H(21) 3.04(3) 1_655
C(20) H(6) 3.22(2) 2_656
C(20) H(32) 3.47(3) 3_677
C(21) H(5) 3.54(2) 2_556
C(21) H(18) 3.25(2) 2_556
C(21) H(28) 3.10(3) 2_556
C(21) H(30) 3.40(4) 1_455
C(22) H(8) 3.58(2) 3_667
C(22) H(15) 3.09(2) 2_546
C(23) H(10) 3.24(2) 3_677
C(23) H(33) 2.71(3) 3_677
C(24) H(2) 3.56(2) 3_677
C(24) H(3) 3.25(2) 4_565
C(24) H(5) 2.99(2) 4_565
C(24) H(12) 3.26(2) 3_577
C(24) H(28) 3.30(3) 4_565
C(24) H(29) 3.42(3) 3_577
C(25) H(10) 3.40(2) 3_677
C(25) H(21) 3.17(3) 1_655
C(25) H(32) 3.08(4) 3_677
C(25) H(33) 2.91(3) 3_677
C(26) H(7) 3.56(2) 3_667
C(27) H(28) 3.16(3) 2_556
C(27) H(31) 3.41(4) 3_577
C(28) H(24) 3.24(3) 4_564
C(29) H(8) 3.13(2) 3_667
C(29) H(10) 3.55(3) 3_677
C(30) H(6) 2.94(3) 2_656
C(30) H(24) 3.18(3) 4_564
C(31) H(15) 3.47(2) 2_546
C(31) H(24) 3.07(3) 4_564
C(31) H(29) 3.28(3) 2_546
C(32) H(7) 3.26(3) 3_667
C(32) H(8) 3.39(2) 3_667
C(32) H(9) 3.30(2) 3_677
C(33) H(1) 3.36(2) 3_677
C(33) H(3) 3.06(2) 4_565
C(33) H(16) 3.38(3) 4_565
C(33) H(17) 3.46(2) 3_677
C(34) H(3) 3.55(2) 2_646
C(34) H(14) 3.41(2) 3_667
C(34) H(16) 3.27(3) 2_646
C(34) H(20) 3.46(3) 1_655
C(34) H(21) 3.18(3) 1_655
C(35) H(2) 3.33(2) 1_455
C(35) H(7) 3.22(3) 1_455
C(35) H(11) 3.60(3) 3_577
C(36) H(15) 3.21(3) 2_546
C(37) H(2) 3.57(2) 3_677
C(37) H(12) 3.04(3) 3_577
C(37) H(13) 2.92(2) 3_577
C(37) H(19) 3.59(3) 1_565
C(37) H(27) 3.37(3) 2_556
C(38) H(11) 3.35(3) 3_577
C(39) H(33) 3.49(3) 3_677
C(40) H(13) 3.54(3) 4_564
C(40) H(24) 3.54(3) 4_564
C(40) H(29) 3.35(3) 2_546
C(41) H(15) 3.14(2) 2_546
C(41) H(16) 3.48(3) 2_646
C(41) H(24) 3.40(2) 4_564
C(41) H(32) 3.52(3) 4_564
C(42) H(5) 3.57(2) 2_656
C(42) H(6) 3.36(2) 2_656
C(42) H(21) 3.41(2) 1_655
C(42) H(32) 3.57(3) 3_677
C(43) H(18) 3.38(2) 2_556
C(43) H(19) 3.22(4) 2_556
C(43) H(30) 3.57(5) 1_455
C(44) H(13) 3.26(2) 3_567
C(44) H(22) 3.55(3) 3_567
C(45) H(7) 3.07(3) 1_455
C(45) H(13) 3.46(2) 3_567
C(45) H(22) 3.36(3) 3_567
H(1) C(6) 2.77(2) 3_677
H(1) C(17) 2.96(2) 3_677
H(1) C(33) 3.36(2) 3_677
H(1) H(9) 2.86(3) 3_677
H(1) H(10) 2.56(3) 3_677
H(1) H(23) 3.42(3) 3_677
H(1) H(33) 2.67(4) 3_677
H(2) C(6) 3.27(2) 3_677
H(2) C(24) 3.56(2) 3_677
H(2) C(35) 3.33(2) 1_655
H(2) C(37) 3.57(2) 3_677
H(2) H(10) 2.87(4) 3_677
H(2) H(11) 3.31(3) 3_677
H(2) H(21) 2.49(4) 1_655
H(2) H(32) 2.73(5) 3_677
H(2) H(33) 2.96(4) 3_677
H(2) H(34) 3.27(4) 1_655
H(3) C(2) 2.79(2) 4_564
H(3) C(14) 3.10(2) 4_564
H(3) C(24) 3.25(2) 4_564
H(3) C(33) 3.06(2) 4_564
H(3) C(34) 3.55(2) 2_656
H(3) H(6) 2.69(4) 2_656
H(3) H(13) 3.44(3) 4_564
H(3) H(20) 3.15(3) 2_556
H(3) H(24) 2.92(4) 4_564
H(3) H(33) 3.43(4) 4_564
H(4) H(20) 3.50(4) 2_556
H(4) H(24) 3.01(4) 4_564
H(5) C(21) 3.54(2) 2_546
H(5) C(24) 2.99(2) 4_564
H(5) C(42) 3.57(2) 2_646
H(5) H(15) 2.74(4) 2_546
H(5) H(16) 3.34(4) 2_646
H(5) H(24) 2.50(3) 4_564
H(5) H(30) 3.27(4) 2_646
H(5) H(31) 3.57(3) 4_564
H(5) H(32) 2.55(4) 4_564
H(6) C(20) 3.22(2) 2_646
H(6) C(30) 2.94(3) 2_646
H(6) C(42) 3.36(2) 2_646
H(6) H(3) 2.69(4) 2_646
H(6) H(16) 2.84(4) 2_646
H(6) H(20) 3.01(3) 1_655
H(6) H(21) 3.00(4) 1_655
H(7) N(2) 3.46(2) 3_667
H(7) C(3) 3.56(2) 3_667
H(7) C(26) 3.56(2) 3_667
H(7) C(32) 3.26(3) 3_667
H(7) C(35) 3.22(3) 1_655
H(7) C(45) 3.07(3) 1_655
H(7) H(10) 3.13(3) 3_677
H(7) H(14) 3.12(4) 3_667
H(7) H(18) 3.14(3) 3_667
H(7) H(20) 2.50(4) 1_655
H(7) H(21) 2.77(5) 1_655
H(7) H(22) 3.40(3) 3_667
H(8) C(6) 3.29(2) 3_677
H(8) C(16) 3.29(2) 3_667
H(8) C(17) 3.59(2) 3_677
H(8) C(22) 3.58(2) 3_667
H(8) C(29) 3.13(2) 3_667
H(8) C(32) 3.39(2) 3_667
H(8) H(8) 3.48(3) 3_667
H(8) H(9) 3.16(3) 3_677
H(8) H(10) 2.54(4) 3_677
H(8) H(14) 3.49(3) 3_667
H(8) H(18) 3.16(3) 3_667
H(8) H(26) 3.21(3) 4_665
H(9) C(1) 3.41(3) 3_677
H(9) C(32) 3.30(2) 3_677
H(9) H(1) 2.86(3) 3_677
H(9) H(8) 3.16(3) 3_677
H(9) H(14) 2.86(3) 3_677
H(9) H(23) 2.52(4) 3_677
H(9) H(26) 2.95(3) 2_556
H(9) H(27) 3.59(3) 2_556
H(10) C(16) 2.76(2) 3_677
H(10) C(19) 3.11(2) 3_677
H(10) C(23) 3.24(2) 3_677
H(10) C(25) 3.40(2) 3_677
H(10) C(29) 3.55(3) 3_677
H(10) H(1) 2.56(3) 3_677
H(10) H(2) 2.87(4) 3_677
H(10) H(7) 3.13(3) 3_677
H(10) H(8) 2.54(4) 3_677
H(10) H(19) 3.53(4) 1_565
H(10) H(21) 3.37(5) 3_577
H(10) H(26) 3.26(4) 2_556
H(11) C(3) 3.36(2) 3_577
H(11) C(14) 3.19(2) 3_577
H(11) C(18) 3.58(3) 3_577
H(11) C(35) 3.60(3) 3_577
H(11) C(38) 3.35(3) 3_577
H(11) H(2) 3.31(3) 3_677
H(11) H(12) 2.70(4) 3_577
H(11) H(13) 2.76(3) 3_577
H(11) H(19) 3.39(4) 1_565
H(11) H(21) 3.49(4) 3_577
H(11) H(22) 3.06(4) 3_577
H(11) H(34) 3.13(4) 3_577
H(12) C(2) 3.25(2) 3_577
H(12) C(14) 3.04(2) 3_577
H(12) C(18) 2.74(3) 3_577
H(12) C(24) 3.26(2) 3_577
H(12) C(37) 3.04(3) 3_577
H(12) H(11) 2.70(4) 3_577
H(12) H(12) 2.10(4) 3_577
H(12) H(13) 2.83(3) 3_577
H(12) H(27) 3.52(5) 2_556
H(12) H(31) 2.56(3) 3_577
H(13) C(18) 2.98(2) 3_577
H(13) C(37) 2.92(2) 3_577
H(13) C(40) 3.54(3) 4_565
H(13) C(44) 3.26(2) 3_567
H(13) C(45) 3.46(2) 3_567
H(13) H(3) 3.44(3) 4_565
H(13) H(11) 2.76(3) 3_577
H(13) H(12) 2.83(3) 3_577
H(13) H(19) 2.52(4) 3_567
H(13) H(20) 2.96(4) 3_567
H(13) H(27) 3.30(5) 4_565
H(14) C(16) 3.27(2) 3_667
H(14) C(19) 3.02(2) 3_667
H(14) C(34) 3.41(2) 3_667
H(14) H(7) 3.12(4) 3_667
H(14) H(8) 3.49(3) 3_667
H(14) H(9) 2.86(3) 3_677
H(15) O(3) 2.56(2) 2_556
H(15) C(22) 3.09(2) 2_556
H(15) C(31) 3.47(2) 2_556
H(15) C(36) 3.21(3) 2_556
H(15) C(41) 3.14(2) 2_556
H(15) H(5) 2.74(4) 2_556
H(15) H(18) 2.87(4) 2_556
H(15) H(24) 3.22(5) 3_577
H(15) H(28) 2.51(4) 2_556
H(15) H(30) 3.45(5) 1_455
H(15) H(31) 3.56(5) 3_577
H(15) H(32) 3.53(5) 3_577
H(16) C(1) 3.44(3) 4_564
H(16) C(33) 3.38(3) 4_564
H(16) C(34) 3.27(3) 2_656
H(16) C(41) 3.48(3) 2_656
H(16) H(5) 3.34(4) 2_656
H(16) H(6) 2.84(4) 2_656
H(16) H(23) 3.54(4) 4_564
H(16) H(33) 3.36(4) 4_564
H(17) C(1) 3.24(2) 3_677
H(17) C(33) 3.46(2) 3_677
H(17) H(23) 2.52(3) 3_677
H(17) H(33) 2.91(4) 3_677
H(18) C(21) 3.25(2) 2_546
H(18) C(43) 3.38(2) 2_546
H(18) H(7) 3.14(3) 3_667
H(18) H(8) 3.16(3) 3_667
H(18) H(15) 2.87(4) 2_546
H(18) H(26) 3.13(4) 2_546
H(19) C(3) 3.51(3) 3_567
H(19) C(14) 3.25(3) 3_567
H(19) C(37) 3.59(3) 1_545
H(19) C(43) 3.22(4) 2_546
H(19) H(10) 3.53(4) 1_545
H(19) H(11) 3.39(4) 1_545
H(19) H(13) 2.52(4) 3_567
H(19) H(22) 3.11(5) 3_567
H(19) H(26) 3.13(5) 2_546
H(20) C(3) 2.89(3) 3_567
H(20) C(14) 3.05(3) 3_567
H(20) C(19) 3.21(3) 1_455
H(20) C(34) 3.46(3) 1_455
H(20) H(3) 3.15(3) 2_546
H(20) H(4) 3.50(4) 2_546
H(20) H(6) 3.01(3) 1_455
H(20) H(7) 2.50(4) 1_455
H(20) H(13) 2.96(4) 3_567
H(20) H(22) 2.72(4) 3_567
H(21) C(19) 3.04(3) 1_455
H(21) C(25) 3.17(3) 1_455
H(21) C(34) 3.18(3) 1_455
H(21) C(42) 3.41(2) 1_455
H(21) H(2) 2.49(4) 1_455
H(21) H(6) 3.00(4) 1_455
H(21) H(7) 2.77(5) 1_455
H(21) H(10) 3.37(5) 3_577
H(21) H(11) 3.49(4) 3_577
H(21) H(25) 3.03(4) 1_455
H(21) H(30) 3.12(5) 1_455
H(22) C(44) 3.55(3) 3_567
H(22) C(45) 3.36(3) 3_567
H(22) H(7) 3.40(3) 3_667
H(22) H(11) 3.06(4) 3_577
H(22) H(19) 3.11(5) 3_567
H(22) H(20) 2.72(4) 3_567
H(23) C(15) 3.39(2) 3_677
H(23) C(17) 3.38(3) 3_677
H(23) H(1) 3.42(3) 3_677
H(23) H(9) 2.52(4) 3_677
H(23) H(16) 3.54(4) 4_565
H(23) H(17) 2.52(3) 3_677
H(24) O(3) 3.42(3) 4_565
H(24) C(28) 3.24(3) 4_565
H(24) C(30) 3.18(3) 4_565
H(24) C(31) 3.07(3) 4_565
H(24) C(40) 3.54(3) 4_565
H(24) C(41) 3.40(2) 4_565
H(24) H(3) 2.92(4) 4_565
H(24) H(4) 3.01(4) 4_565
H(24) H(5) 2.50(3) 4_565
H(24) H(15) 3.22(5) 3_577
H(24) H(27) 3.40(4) 4_565
H(24) H(28) 2.53(5) 4_565
H(24) H(29) 3.32(4) 3_577
H(25) H(21) 3.03(4) 1_655
H(25) H(33) 3.24(4) 4_564
H(26) C(5) 3.55(3) 2_546
H(26) C(6) 3.15(3) 2_546
H(26) C(17) 2.96(2) 2_546
H(26) H(8) 3.21(3) 4_464
H(26) H(9) 2.95(3) 2_546
H(26) H(10) 3.26(4) 2_546
H(26) H(18) 3.13(4) 2_556
H(26) H(19) 3.13(5) 2_556
H(27) O(2) 3.25(3) 2_546
H(27) C(4) 2.69(3) 2_546
H(27) C(5) 2.71(3) 2_546
H(27) C(6) 3.42(3) 2_546
H(27) C(15) 3.33(3) 2_546
H(27) C(17) 3.08(2) 2_546
H(27) C(18) 3.01(3) 2_546
H(27) C(37) 3.37(3) 2_546
H(27) H(9) 3.59(3) 2_546
H(27) H(12) 3.52(5) 2_546
H(27) H(13) 3.30(5) 4_564
H(27) H(24) 3.40(4) 4_564
H(27) H(29) 2.75(4) 2_546
H(27) H(31) 3.08(5) 4_564
H(28) C(21) 3.10(3) 2_546
H(28) C(24) 3.30(3) 4_564
H(28) C(27) 3.16(3) 2_546
H(28) H(15) 2.51(4) 2_546
H(28) H(24) 2.53(5) 4_564
H(28) H(29) 2.63(4) 2_546
H(28) H(31) 3.12(5) 4_564
H(29) C(24) 3.42(3) 3_577
H(29) C(31) 3.28(3) 2_556
H(29) C(40) 3.35(3) 2_556
H(29) H(24) 3.32(4) 3_577
H(29) H(27) 2.75(4) 2_556
H(29) H(28) 2.63(4) 2_556
H(29) H(31) 2.72(5) 3_577
H(30) C(21) 3.40(4) 1_655
H(30) C(43) 3.57(5) 1_655
H(30) H(5) 3.27(4) 2_656
H(30) H(15) 3.45(5) 1_655
H(30) H(21) 3.12(5) 1_655
H(30) H(32) 2.97(5) 3_677
H(30) H(34) 3.12(4) 1_655
H(31) O(2) 3.12(3) 3_577
H(31) C(4) 3.32(3) 3_577
H(31) C(18) 3.02(3) 3_577
H(31) C(27) 3.41(4) 3_577
H(31) H(5) 3.57(3) 4_565
H(31) H(12) 2.56(3) 3_577
H(31) H(15) 3.56(5) 3_577
H(31) H(27) 3.08(5) 4_565
H(31) H(28) 3.12(5) 4_565
H(31) H(29) 2.72(5) 3_577
H(31) H(34) 3.29(4) 3_577
H(32) C(20) 3.47(3) 3_677
H(32) C(25) 3.08(4) 3_677
H(32) C(41) 3.52(3) 4_565
H(32) C(42) 3.57(3) 3_677
H(32) H(2) 2.73(5) 3_677
H(32) H(5) 2.55(4) 4_565
H(32) H(15) 3.53(5) 3_577
H(32) H(30) 2.97(5) 3_677
H(32) H(34) 3.56(4) 3_577
H(33) C(23) 2.71(3) 3_677
H(33) C(25) 2.91(3) 3_677
H(33) C(39) 3.49(3) 3_677
H(33) H(1) 2.67(4) 3_677
H(33) H(2) 2.96(4) 3_677
H(33) H(3) 3.43(4) 4_565
H(33) H(16) 3.36(4) 4_565
H(33) H(17) 2.91(4) 3_677
H(33) H(25) 3.24(4) 4_565
H(34) H(2) 3.27(4) 1_455
H(34) H(11) 3.13(4) 3_577
H(34) H(30) 3.12(4) 1_455
H(34) H(31) 3.29(4) 3_577
H(34) H(32) 3.56(4) 3_577
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
O(2) Co(1) O(3) C(22) -129(4)
O(3) Co(1) O(2) C(4) 151(4)
O(2) Co(1) N(1) C(27) 13.9(2)
O(2) Co(1) N(1) C(31) -157.1(2)
N(1) Co(1) O(2) C(4) -128.10(17)
O(2) Co(1) N(2) C(26) 12.67(16)
O(2) Co(1) N(2) C(32) -154.97(17)
N(2) Co(1) O(2) C(4) 56.36(17)
O(2) Co(1) N(9) C(15) 27.37(14)
O(2) Co(1) N(9) C(39) -165.09(13)
N(9) Co(1) O(2) C(4) -34.06(17)
O(2) Co(1) N(10) C(36) -147.28(17)
O(2) Co(1) N(10) C(38) 34.26(18)
N(10) Co(1) O(2) C(4) 147.02(17)
O(3) Co(1) N(1) C(27) -166.9(2)
O(3) Co(1) N(1) C(31) 22.1(2)
N(1) Co(1) O(3) C(22) 150.21(19)
O(3) Co(1) N(2) C(26) -166.58(16)
O(3) Co(1) N(2) C(32) 25.78(17)
N(2) Co(1) O(3) C(22) -34.24(19)
O(3) Co(1) N(9) C(15) -152.69(14)
O(3) Co(1) N(9) C(39) 14.84(13)
N(9) Co(1) O(3) C(22) 56.15(19)
O(3) Co(1) N(10) C(36) 32.77(17)
O(3) Co(1) N(10) C(38) -145.69(18)
N(10) Co(1) O(3) C(22) -124.94(19)
N(1) Co(1) N(2) C(26) -82.2(10)
N(1) Co(1) N(2) C(32) 110.2(10)
N(2) Co(1) N(1) C(27) 108.9(9)
N(2) Co(1) N(1) C(31) -62.1(10)
N(1) Co(1) N(9) C(15) 114.86(15)
N(1) Co(1) N(9) C(39) -77.60(14)
N(9) Co(1) N(1) C(27) -73.1(2)
N(9) Co(1) N(1) C(31) 115.9(2)
N(1) Co(1) N(10) C(36) 125.01(18)
N(1) Co(1) N(10) C(38) -53.44(18)
N(10) Co(1) N(1) C(27) 103.8(2)
N(10) Co(1) N(1) C(31) -67.2(2)
N(2) Co(1) N(9) C(15) -65.29(15)
N(2) Co(1) N(9) C(39) 102.24(13)
N(9) Co(1) N(2) C(26) 99.84(17)
N(9) Co(1) N(2) C(32) -67.80(17)
N(2) Co(1) N(10) C(36) -54.60(17)
N(2) Co(1) N(10) C(38) 126.95(18)
N(10) Co(1) N(2) C(26) -77.11(16)
N(10) Co(1) N(2) C(32) 115.25(17)
N(9) Co(1) N(10) C(36) -166.4(10)
N(9) Co(1) N(10) C(38) 15.1(12)
N(10) Co(1) N(9) C(15) 46.6(11)
N(10) Co(1) N(9) C(39) -145.9(10)
Co(1) O(2) C(4) C(5) 25.7(2)
Co(1) O(2) C(4) C(18) -156.68(14)
Co(1) O(3) C(22) C(29) 27.4(3)
Co(1) O(3) C(22) C(41) -154.13(16)
Co(1) N(1) C(27) C(21) -169.8(2)
Co(1) N(1) C(31) C(40) 170.9(2)
C(27) N(1) C(31) C(40) -0.5(4)
C(31) N(1) C(27) C(21) 1.5(4)
Co(1) N(2) C(26) C(1) -114.81(18)
Co(1) N(2) C(26) C(3) 61.4(2)
Co(1) N(2) C(32) C(29) -11.3(3)
C(26) N(2) C(32) C(29) -179.5(2)
C(32) N(2) C(26) C(1) 53.5(2)
C(32) N(2) C(26) C(3) -130.4(2)
Co(1) N(9) C(15) C(5) -13.1(2)
Co(1) N(9) C(39) C(23) -111.71(19)
Co(1) N(9) C(39) C(28) 65.7(2)
C(15) N(9) C(39) C(23) 56.5(2)
C(15) N(9) C(39) C(28) -126.0(2)
C(39) N(9) C(15) C(5) 178.85(18)
Co(1) N(10) C(36) C(44) -177.5(2)
Co(1) N(10) C(38) C(35) 176.8(2)
C(36) N(10) C(38) C(35) -1.7(3)
C(38) N(10) C(36) C(44) 1.0(3)
C(26) C(1) C(33) C(2) -0.3(3)
C(33) C(1) C(26) N(2) 176.10(19)
C(33) C(1) C(26) C(3) -0.1(2)
C(24) C(2) C(14) C(3) 177.3(2)
C(14) C(2) C(33) C(1) 1.5(3)
C(33) C(2) C(14) C(3) -2.3(3)
C(24) C(2) C(33) C(1) -178.0(2)
C(14) C(3) C(26) N(2) -176.89(19)
C(14) C(3) C(26) C(1) -0.6(3)
C(26) C(3) C(14) C(2) 1.9(3)
O(2) C(4) C(5) C(15) 2.8(3)
O(2) C(4) C(5) C(17) 178.73(18)
O(2) C(4) C(18) C(37) -180.00(17)
C(5) C(4) C(18) C(37) -2.2(2)
C(18) C(4) C(5) C(15) -174.90(18)
C(18) C(4) C(5) C(17) 1.1(2)
C(4) C(5) C(15) N(9) -8.0(3)
C(4) C(5) C(17) C(6) 0.8(3)
C(15) C(5) C(17) C(6) 176.99(19)
C(17) C(5) C(15) N(9) 175.97(19)
C(17) C(6) C(37) C(18) 0.4(3)
C(37) C(6) C(17) C(5) -1.5(3)
C(19) C(16) C(29) C(22) 1.2(3)
C(19) C(16) C(29) C(32) 179.0(2)
C(29) C(16) C(19) C(34) -1.2(3)
C(4) C(18) C(37) C(6) 1.5(3)
C(16) C(19) C(34) C(41) 0.0(2)
C(25) C(20) C(30) C(28) -1.2(3)
C(30) C(20) C(25) C(23) 0.5(3)
C(42) C(20) C(25) C(23) -178.1(2)
C(42) C(20) C(30) C(28) 177.4(2)
C(27) C(21) C(43) C(40) -0.4(4)
C(43) C(21) C(27) N(1) -1.1(4)
O(3) C(22) C(29) C(16) 178.5(2)
O(3) C(22) C(29) C(32) 0.9(3)
O(3) C(22) C(41) C(34) -179.7(2)
C(29) C(22) C(41) C(34) -1.1(3)
C(41) C(22) C(29) C(16) -0.0(2)
C(41) C(22) C(29) C(32) -177.6(2)
C(25) C(23) C(39) N(9) 177.7(2)
C(25) C(23) C(39) C(28) 0.2(3)
C(39) C(23) C(25) C(20) -0.0(3)
C(30) C(28) C(39) N(9) -178.3(2)
C(30) C(28) C(39) C(23) -0.8(3)
C(39) C(28) C(30) C(20) 1.4(3)
C(16) C(29) C(32) N(2) 174.2(2)
C(22) C(29) C(32) N(2) -8.1(3)
N(1) C(31) C(40) C(43) -1.0(4)
C(19) C(34) C(41) C(22) 1.1(3)
C(38) C(35) C(45) C(44) 0.8(4)
C(45) C(35) C(38) N(10) 0.8(4)
N(10) C(36) C(44) C(45) 0.5(4)
C(31) C(40) C(43) C(21) 1.4(4)
C(36) C(44) C(45) C(35) -1.4(4)
