#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180448 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/17/7211731.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_7211731
loop_
_publ_author_name
'Fu, Feng'
'Li, Dong-Sheng'
'Wu, Ya-Pan'
'Gao, Xiao-Ming'
'Du*, Miao'
'Tang, Long'
'Zhang, Xiao-Ning'
'Meng, Cai-Xia'
_publ_section_title
;
 A versatile V-shaped tetracarboxylate building block for constructing
 mixed-ligand Co(ii) and Mn(ii) complexes incorporating various N-donor
 co-ligands
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1227
_journal_paper_doi               10.1039/b913861g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C40 H34 Co2 N4 O16 S'
_chemical_formula_weight         976.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                92.863(2)
_cell_angle_beta                 100.801(2)
_cell_angle_gamma                93.957(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7399(9)
_cell_length_b                   14.1982(17)
_cell_length_c                   18.887(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2029.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10333
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.7215
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0010(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7064
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0543P)²+0.1061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                4517
_reflns_number_total             7064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913861g.txt
_cod_data_source_block           xb1617
_cod_database_code               7211731
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
Co1 Co 0.20689(7) -0.27710(4) 0.95253(3) 0.03409(19) Uani 1 1 d .
Co2 Co 0.41330(7) 0.40769(4) 0.70234(3) 0.03356(19) Uani 1 1 d .
S1 S 0.37032(16) -0.07888(8) 0.63931(6) 0.0406(3) Uani 1 1 d .
N1 N 0.2392(5) -0.1273(3) 0.9770(2) 0.0447(10) Uani 1 1 d .
N2 N 0.0869(5) -0.2628(3) 1.0429(2) 0.0411(10) Uani 1 1 d .
N3 N 0.2602(5) 0.3177(3) 0.6130(2) 0.0384(9) Uani 1 1 d .
N4 N 0.3825(5) 0.4997(3) 0.61556(19) 0.0376(9) Uani 1 1 d .
O1 O 0.3417(4) -0.2744(2) 0.86741(16) 0.0445(8) Uani 1 1 d .
O2 O 0.6194(4) -0.2960(2) 0.91842(16) 0.0473(9) Uani 1 1 d .
O3 O 0.9822(4) -0.2511(2) 0.88013(16) 0.0388(8) Uani 1 1 d .
O4 O 0.8614(4) -0.3920(2) 0.82883(17) 0.0467(8) Uani 1 1 d .
O5 O 0.2047(4) -0.0788(2) 0.66396(18) 0.0509(9) Uani 1 1 d .
O6 O 0.3703(5) -0.1091(2) 0.56539(16) 0.0543(9) Uani 1 1 d .
O7 O 0.4444(4) 0.3180(2) 0.78497(16) 0.0439(8) Uani 1 1 d .
O8 O 0.5201(4) 0.1985(2) 0.85203(16) 0.0435(8) Uani 1 1 d .
O9 O 0.6638(4) 0.3883(2) 0.69129(17) 0.0437(8) Uani 1 1 d .
O10 O 0.9010(4) 0.3137(2) 0.68198(19) 0.0538(9) Uani 1 1 d .
O11 O 0.4386(4) -0.3083(2) 1.02510(17) 0.0448(8) Uani 1 1 d D
O12 O 0.1418(5) -0.4257(2) 0.93349(19) 0.0464(8) Uani 1 1 d D
O13 O 0.1750(4) 0.4391(2) 0.7296(2) 0.0484(9) Uani 1 1 d D
O14 O 0.5192(4) 0.5237(2) 0.77826(17) 0.0435(8) Uani 1 1 d D
O15 O 0.1282(5) 0.6251(3) 0.7420(2) 0.0631(10) Uani 1 1 d D
O16 O 0.4500(10) 0.4856(4) 0.9131(4) 0.128(2) Uani 1 1 d D
C1 C 0.5063(6) -0.2729(3) 0.8680(2) 0.0344(10) Uani 1 1 d .
C2 C 0.5667(5) -0.2377(3) 0.8018(2) 0.0316(10) Uani 1 1 d .
C3 C 0.4544(6) -0.1856(3) 0.7550(2) 0.0350(11) Uani 1 1 d .
H3 H 0.3423 -0.1759 0.7635 0.042 Uiso 1 1 calc R
C4 C 0.5089(6) -0.1486(3) 0.6963(2) 0.0343(10) Uani 1 1 d .
C5 C 0.6759(6) -0.1632(3) 0.6824(2) 0.0428(12) Uani 1 1 d .
H5 H 0.7123 -0.1386 0.6424 0.051 Uiso 1 1 calc R
C6 C 0.7861(6) -0.2146(3) 0.7288(2) 0.0403(11) Uani 1 1 d .
H6 H 0.8977 -0.2246 0.7197 0.048 Uiso 1 1 calc R
C7 C 0.7342(5) -0.2518(3) 0.7887(2) 0.0314(10) Uani 1 1 d .
C8 C 0.8677(6) -0.3037(3) 0.8382(2) 0.0345(11) Uani 1 1 d .
C9 C 0.5028(5) 0.2380(3) 0.7946(2) 0.0332(10) Uani 1 1 d .
C10 C 0.5436(5) 0.1822(3) 0.7295(2) 0.0309(10) Uani 1 1 d .
C11 C 0.4674(5) 0.0889(3) 0.7171(2) 0.0351(11) Uani 1 1 d .
H11 H 0.4081 0.0627 0.7508 0.042 Uiso 1 1 calc R
C12 C 0.4798(6) 0.0358(3) 0.6555(2) 0.0380(11) Uani 1 1 d .
C13 C 0.5732(6) 0.0713(3) 0.6070(3) 0.0468(13) Uani 1 1 d .
H13 H 0.5791 0.0354 0.5651 0.056 Uiso 1 1 calc R
C14 C 0.6584(6) 0.1602(3) 0.6203(2) 0.0407(11) Uani 1 1 d .
H14 H 0.7277 0.1825 0.5885 0.049 Uiso 1 1 calc R
C15 C 0.6434(5) 0.2174(3) 0.6802(2) 0.0323(10) Uani 1 1 d .
C16 C 0.7436(6) 0.3149(3) 0.6868(2) 0.0346(11) Uani 1 1 d .
C17 C 0.2991(6) -0.0604(4) 0.9395(3) 0.0602(16) Uani 1 1 d .
H17 H 0.3383 -0.0777 0.8974 0.072 Uiso 1 1 calc R
C18 C 0.3053(8) 0.0364(4) 0.9613(5) 0.081(2) Uani 1 1 d .
H18 H 0.3463 0.0821 0.9336 0.097 Uiso 1 1 calc R
C19 C 0.2512(8) 0.0621(5) 1.0231(5) 0.087(3) Uani 1 1 d .
H19 H 0.2551 0.1258 1.0379 0.104 Uiso 1 1 calc R
C20 C 0.1895(8) -0.0067(4) 1.0647(4) 0.0699(19) Uani 1 1 d .
C21 C 0.1284(8) 0.0133(5) 1.1303(5) 0.088(3) Uani 1 1 d .
H21 H 0.1370 0.0755 1.1492 0.106 Uiso 1 1 calc R
C22 C 0.0592(9) -0.0551(6) 1.1654(4) 0.088(2) Uani 1 1 d .
H22 H 0.0229 -0.0399 1.2085 0.105 Uiso 1 1 calc R
C23 C 0.0407(7) -0.1511(5) 1.1369(3) 0.0617(16) Uani 1 1 d .
C24 C -0.0403(9) -0.2257(6) 1.1680(3) 0.083(2) Uani 1 1 d .
H24 H -0.0836 -0.2142 1.2101 0.100 Uiso 1 1 calc R
C25 C -0.0552(10) -0.3132(6) 1.1371(4) 0.089(2) Uani 1 1 d .
H25 H -0.1093 -0.3626 1.1577 0.107 Uiso 1 1 calc R
C26 C 0.0099(7) -0.3310(4) 1.0743(3) 0.0594(15) Uani 1 1 d .
H26 H -0.0010 -0.3926 1.0538 0.071 Uiso 1 1 calc R
C27 C 0.1021(6) -0.1740(4) 1.0736(3) 0.0440(12) Uani 1 1 d .
C28 C 0.1800(6) -0.1022(3) 1.0375(3) 0.0476(13) Uani 1 1 d .
C29 C 0.1928(6) 0.2291(3) 0.6119(3) 0.0475(13) Uani 1 1 d .
H29 H 0.2141 0.1980 0.6545 0.057 Uiso 1 1 calc R
C30 C 0.0922(7) 0.1798(4) 0.5509(3) 0.0582(15) Uani 1 1 d .
H30 H 0.0491 0.1174 0.5530 0.070 Uiso 1 1 calc R
C31 C 0.0572(7) 0.2242(4) 0.4875(3) 0.0614(15) Uani 1 1 d .
H31 H -0.0073 0.1921 0.4458 0.074 Uiso 1 1 calc R
C32 C 0.1206(6) 0.3193(4) 0.4869(3) 0.0478(13) Uani 1 1 d .
C33 C 0.0850(7) 0.3724(5) 0.4237(3) 0.0608(15) Uani 1 1 d .
H33 H 0.0181 0.3434 0.3812 0.073 Uiso 1 1 calc R
C34 C 0.1469(7) 0.4631(4) 0.4253(3) 0.0586(15) Uani 1 1 d .
H34 H 0.1217 0.4961 0.3837 0.070 Uiso 1 1 calc R
C35 C 0.2503(6) 0.5102(4) 0.4892(3) 0.0466(13) Uani 1 1 d .
C36 C 0.3152(7) 0.6054(4) 0.4950(3) 0.0589(15) Uani 1 1 d .
H36 H 0.2932 0.6417 0.4551 0.071 Uiso 1 1 calc R
C37 C 0.4093(7) 0.6447(4) 0.5583(3) 0.0566(15) Uani 1 1 d .
H37 H 0.4533 0.7078 0.5621 0.068 Uiso 1 1 calc R
C38 C 0.4399(7) 0.5899(3) 0.6178(3) 0.0481(13) Uani 1 1 d .
H38 H 0.5037 0.6181 0.6612 0.058 Uiso 1 1 calc R
C39 C 0.2876(6) 0.4599(3) 0.5524(2) 0.0379(11) Uani 1 1 d .
C40 C 0.2227(6) 0.3628(3) 0.5504(2) 0.0377(11) Uani 1 1 d .
H11A H 0.466(7) -0.272(3) 1.0636(17) 0.080 Uiso 1 1 d D
H11B H 0.519(5) -0.302(4) 1.000(3) 0.080 Uiso 1 1 d D
H12B H 0.208(6) -0.466(3) 0.922(3) 0.080 Uiso 1 1 d D
H12A H 0.063(5) -0.430(4) 0.8953(18) 0.080 Uiso 1 1 d D
H13A H 0.166(7) 0.4981(10) 0.734(3) 0.080 Uiso 1 1 d D
H13B H 0.080(4) 0.405(3) 0.712(3) 0.080 Uiso 1 1 d D
H14B H 0.6292(19) 0.539(4) 0.787(3) 0.080 Uiso 1 1 d D
H14A H 0.506(7) 0.507(4) 0.8195(14) 0.080 Uiso 1 1 d D
H15A H 0.208(6) 0.655(3) 0.775(2) 0.080 Uiso 1 1 d D
H15B H 0.044(5) 0.623(4) 0.766(3) 0.080 Uiso 1 1 d D
H16A H 0.519(6) 0.461(4) 0.946(2) 0.080 Uiso 1 1 d D
H16B H 0.400(9) 0.434(3) 0.892(4) 0.080 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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'
Co Co 0.3494 0.9721 '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'
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
O3 Co1 O1 87.98(12) 1_455 .
O3 Co1 N2 93.90(13) 1_455 .
O1 Co1 N2 172.72(14) . .
O3 Co1 O11 178.06(13) 1_455 .
O1 Co1 O11 91.14(12) . .
N2 Co1 O11 87.19(13) . .
O3 Co1 O12 90.44(12) 1_455 .
O1 Co1 O12 91.60(14) . .
N2 Co1 O12 95.41(15) . .
O11 Co1 O12 87.86(13) . .
O3 Co1 N1 85.88(13) 1_455 .
O1 Co1 N1 95.15(15) . .
N2 Co1 N1 77.99(16) . .
O11 Co1 N1 95.92(14) . .
O12 Co1 N1 172.18(15) . .
O9 Co2 O7 88.38(12) . .
O9 Co2 O13 170.71(14) . .
O7 Co2 O13 88.17(13) . .
O9 Co2 N4 91.09(13) . .
O7 Co2 N4 179.23(13) . .
O13 Co2 N4 92.43(14) . .
O9 Co2 O14 87.63(13) . .
O7 Co2 O14 89.48(12) . .
O13 Co2 O14 83.71(13) . .
N4 Co2 O14 91.05(13) . .
O9 Co2 N3 102.03(13) . .
O7 Co2 N3 102.42(13) . .
O13 Co2 N3 87.15(14) . .
N4 Co2 N3 77.15(14) . .
O14 Co2 N3 164.76(13) . .
O6 S1 O5 119.2(2) . .
O6 S1 C4 108.7(2) . .
O5 S1 C4 107.7(2) . .
O6 S1 C12 107.3(2) . .
O5 S1 C12 109.1(2) . .
C4 S1 C12 103.7(2) . .
C17 N1 C28 119.1(5) . .
C17 N1 Co1 128.7(4) . .
C28 N1 Co1 112.1(3) . .
C26 N2 C27 118.1(5) . .
C26 N2 Co1 127.3(4) . .
C27 N2 Co1 114.4(3) . .
C29 N3 C40 117.0(4) . .
C29 N3 Co2 129.7(3) . .
C40 N3 Co2 113.3(3) . .
C38 N4 C39 117.9(4) . .
C38 N4 Co2 127.5(3) . .
C39 N4 Co2 114.6(3) . .
C1 O1 Co1 129.9(3) . .
C8 O3 Co1 133.1(3) . 1_655
C9 O7 Co2 135.9(3) . .
C16 O9 Co2 131.9(3) . .
Co1 O11 H11A 115(4) . .
Co1 O11 H11B 104(4) . .
H11A O11 H11B 110(5) . .
Co1 O12 H12B 126(4) . .
Co1 O12 H12A 103(4) . .
H12B O12 H12A 100(5) . .
Co2 O13 H13A 112(4) . .
Co2 O13 H13B 121(4) . .
H13A O13 H13B 116(5) . .
Co2 O14 H14B 120(4) . .
Co2 O14 H14A 107(4) . .
H14B O14 H14A 100(5) . .
H15A O15 H15B 98(5) . .
H16A O16 H16B 96(6) . .
O2 C1 O1 125.5(4) . .
O2 C1 C2 118.3(4) . .
O1 C1 C2 116.2(4) . .
C7 C2 C3 119.5(4) . .
C7 C2 C1 121.5(4) . .
C3 C2 C1 118.9(4) . .
C4 C3 C2 120.3(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.5(4) . .
C3 C4 S1 120.2(3) . .
C5 C4 S1 119.3(3) . .
C6 C5 C4 119.0(4) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 121.3(4) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C6 C7 C2 119.3(4) . .
C6 C7 C8 117.4(4) . .
C2 C7 C8 123.3(4) . .
O3 C8 O4 127.2(4) . .
O3 C8 C7 114.5(4) . .
O4 C8 C7 118.0(4) . .
O8 C9 O7 125.1(4) . .
O8 C9 C10 116.9(4) . .
O7 C9 C10 117.9(4) . .
C11 C10 C15 118.3(4) . .
C11 C10 C9 115.9(4) . .
C15 C10 C9 125.7(4) . .
C12 C11 C10 120.6(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C13 C12 C11 120.7(4) . .
C13 C12 S1 120.3(4) . .
C11 C12 S1 119.1(3) . .
C12 C13 C14 119.8(5) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C15 121.3(4) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C14 C15 C10 119.1(4) . .
C14 C15 C16 115.1(4) . .
C10 C15 C16 125.8(4) . .
O10 C16 O9 125.0(4) . .
O10 C16 C15 114.5(4) . .
O9 C16 C15 120.3(4) . .
N1 C17 C18 122.0(6) . .
N1 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C19 C18 C17 119.4(6) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 120.3(6) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C28 117.0(7) . .
C19 C20 C21 124.5(7) . .
C28 C20 C21 118.5(7) . .
C22 C21 C20 121.9(7) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C21 C22 C23 120.4(7) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C27 C23 C24 116.6(6) . .
C27 C23 C22 119.6(6) . .
C24 C23 C22 123.8(7) . .
C25 C24 C23 119.9(6) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.3(6) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
N2 C26 C25 121.9(6) . .
N2 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
N2 C27 C23 123.0(5) . .
N2 C27 C28 116.8(5) . .
C23 C27 C28 120.2(5) . .
N1 C28 C27 118.4(4) . .
N1 C28 C20 122.2(6) . .
C27 C28 C20 119.4(6) . .
N3 C29 C30 124.0(5) . .
N3 C29 H29 118.0 . .
C30 C29 H29 118.0 . .
C31 C30 C29 119.2(5) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C30 C31 C32 118.8(5) . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
C40 C32 C31 118.1(5) . .
C40 C32 C33 119.3(5) . .
C31 C32 C33 122.6(5) . .
C34 C33 C32 120.9(5) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C35 121.4(5) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C36 C35 C39 116.5(5) . .
C36 C35 C34 124.3(5) . .
C39 C35 C34 119.1(5) . .
C37 C36 C35 120.3(5) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 119.3(5) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
N4 C38 C37 123.2(5) . .
N4 C38 H38 118.4 . .
C37 C38 H38 118.4 . .
N4 C39 C35 122.8(4) . .
N4 C39 C40 117.9(4) . .
C35 C39 C40 119.3(4) . .
N3 C40 C32 122.9(4) . .
N3 C40 C39 117.1(4) . .
C32 C40 C39 120.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.068(3) 1_455
Co1 O1 2.075(3) .
Co1 N2 2.098(4) .
Co1 O11 2.130(3) .
Co1 O12 2.131(3) .
Co1 N1 2.142(4) .
Co2 O9 2.024(3) .
Co2 O7 2.053(3) .
Co2 O13 2.076(4) .
Co2 N4 2.135(3) .
Co2 O14 2.140(3) .
Co2 N3 2.170(4) .
S1 O6 1.440(3) .
S1 O5 1.444(3) .
S1 C4 1.764(4) .
S1 C12 1.768(5) .
N1 C17 1.322(6) .
N1 C28 1.350(6) .
N2 C26 1.326(6) .
N2 C27 1.349(6) .
N3 C29 1.326(5) .
N3 C40 1.366(5) .
N4 C38 1.323(5) .
N4 C39 1.352(5) .
O1 C1 1.270(5) .
O2 C1 1.241(5) .
O3 C8 1.247(5) .
O3 Co1 2.068(3) 1_655
O4 C8 1.253(5) .
O7 C9 1.260(5) .
O8 C9 1.235(5) .
O9 C16 1.255(5) .
O10 C16 1.240(5) .
O11 H11A 0.851(10) .
O11 H11B 0.848(10) .
O12 H12B 0.848(10) .
O12 H12A 0.850(10) .
O13 H13A 0.847(10) .
O13 H13B 0.851(10) .
O14 H14B 0.847(10) .
O14 H14A 0.846(10) .
O15 H15A 0.861(10) .
O15 H15B 0.857(10) .
O16 H16A 0.844(10) .
O16 H16B 0.851(10) .
C1 C2 1.509(6) .
C2 C7 1.390(6) .
C2 C3 1.398(6) .
C3 C4 1.372(6) .
C3 H3 0.9300 .
C4 C5 1.393(6) .
C5 C6 1.378(6) .
C5 H5 0.9300 .
C6 C7 1.387(6) .
C6 H6 0.9300 .
C7 C8 1.515(6) .
C9 C10 1.525(6) .
C10 C11 1.402(6) .
C10 C15 1.406(6) .
C11 C12 1.378(6) .
C11 H11 0.9300 .
C12 C13 1.363(6) .
C13 C14 1.371(6) .
C13 H13 0.9300 .
C14 C15 1.388(6) .
C14 H14 0.9300 .
C15 C16 1.527(6) .
C17 C18 1.410(8) .
C17 H17 0.9300 .
C18 C19 1.353(9) .
C18 H18 0.9300 .
C19 C20 1.397(9) .
C19 H19 0.9300 .
C20 C28 1.418(7) .
C20 C21 1.430(9) .
C21 C22 1.338(9) .
C21 H21 0.9300 .
C22 C23 1.428(8) .
C22 H22 0.9300 .
C23 C27 1.398(7) .
C23 C24 1.403(8) .
C24 C25 1.334(9) .
C24 H24 0.9300 .
C25 C26 1.391(8) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.417(7) .
C29 C30 1.389(7) .
C29 H29 0.9300 .
C30 C31 1.372(7) .
C30 H30 0.9300 .
C31 C32 1.405(7) .
C31 H31 0.9300 .
C32 C40 1.395(6) .
C32 C33 1.437(7) .
C33 C34 1.340(7) .
C33 H33 0.9300 .
C34 C35 1.424(7) .
C34 H34 0.9300 .
C35 C36 1.402(7) .
C35 C39 1.416(6) .
C36 C37 1.349(7) .
C36 H36 0.9300 .
C37 C38 1.392(6) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.430(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11A O8 0.851(10) 1.844(15) 2.684(5) 169(6) 2_657
O12 H12A O4 0.850(10) 1.94(3) 2.735(4) 156(6) 1_455
O12 H12B O16 0.848(10) 2.07(3) 2.852(7) 154(5) 1_545
O13 H13B O10 0.851(10) 1.821(15) 2.660(4) 169(5) 1_455
O14 H14B O4 0.847(10) 1.99(2) 2.804(4) 161(6) 1_565
O15 H15A O1 0.861(10) 2.03(2) 2.871(5) 164(6) 1_565
O15 H15B O4 0.857(10) 2.019(13) 2.872(5) 174(6) 1_465
O16 H16A O11 0.844(10) 2.30(5) 2.944(6) 134(5) 2_657
O11 H11B O2 0.848(10) 1.86(2) 2.666(4) 158(5) .
O13 H13A O15 0.847(10) 1.850(12) 2.695(5) 176(6) .
O14 H14A O16 0.846(10) 1.931(15) 2.769(7) 171(6) .
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
O3 Co1 N1 C17 -77.6(4) 1_455
O1 Co1 N1 C17 10.0(4) .
N2 Co1 N1 C17 -172.5(4) .
O11 Co1 N1 C17 101.7(4) .
O12 Co1 N1 C17 -139.7(9) .
O3 Co1 N1 C28 98.9(3) 1_455
O1 Co1 N1 C28 -173.6(3) .
N2 Co1 N1 C28 4.0(3) .
O11 Co1 N1 C28 -81.9(3) .
O12 Co1 N1 C28 36.7(11) .
O3 Co1 N2 C26 94.1(4) 1_455
O1 Co1 N2 C26 -161.1(9) .
O11 Co1 N2 C26 -84.2(4) .
O12 Co1 N2 C26 3.3(4) .
N1 Co1 N2 C26 179.1(4) .
O3 Co1 N2 C27 -90.3(3) 1_455
O1 Co1 N2 C27 14.5(12) .
O11 Co1 N2 C27 91.3(3) .
O12 Co1 N2 C27 178.9(3) .
N1 Co1 N2 C27 -5.3(3) .
O9 Co2 N3 C29 94.9(4) .
O7 Co2 N3 C29 3.9(4) .
O13 Co2 N3 C29 -83.6(4) .
N4 Co2 N3 C29 -176.8(4) .
O14 Co2 N3 C29 -136.8(5) .
O9 Co2 N3 C40 -88.8(3) .
O7 Co2 N3 C40 -179.8(3) .
O13 Co2 N3 C40 92.7(3) .
N4 Co2 N3 C40 -0.4(3) .
O14 Co2 N3 C40 39.6(7) .
O9 Co2 N4 C38 -79.6(4) .
O7 Co2 N4 C38 -126(10) .
O13 Co2 N4 C38 91.8(4) .
O14 Co2 N4 C38 8.1(4) .
N3 Co2 N4 C38 178.3(4) .
O9 Co2 N4 C39 102.9(3) .
O7 Co2 N4 C39 57(10) .
O13 Co2 N4 C39 -85.7(3) .
O14 Co2 N4 C39 -169.5(3) .
N3 Co2 N4 C39 0.8(3) .
O3 Co1 O1 C1 169.4(4) 1_455
N2 Co1 O1 C1 64.2(12) .
O11 Co1 O1 C1 -12.4(4) .
O12 Co1 O1 C1 -100.3(4) .
N1 Co1 O1 C1 83.7(4) .
O9 Co2 O7 C9 -47.3(4) .
O13 Co2 O7 C9 141.3(4) .
N4 Co2 O7 C9 -1(11) .
O14 Co2 O7 C9 -135.0(4) .
N3 Co2 O7 C9 54.6(4) .
O7 Co2 O9 C16 48.7(4) .
O13 Co2 O9 C16 116.9(8) .
N4 Co2 O9 C16 -130.8(4) .
O14 Co2 O9 C16 138.2(4) .
N3 Co2 O9 C16 -53.7(4) .
Co1 O1 C1 O2 19.2(7) .
Co1 O1 C1 C2 -159.5(3) .
O2 C1 C2 C7 15.6(6) .
O1 C1 C2 C7 -165.7(4) .
O2 C1 C2 C3 -161.0(4) .
O1 C1 C2 C3 17.8(6) .
C7 C2 C3 C4 0.1(6) .
C1 C2 C3 C4 176.7(4) .
C2 C3 C4 C5 0.6(7) .
C2 C3 C4 S1 -177.5(3) .
O6 S1 C4 C3 -134.7(4) .
O5 S1 C4 C3 -4.3(4) .
C12 S1 C4 C3 111.3(4) .
O6 S1 C4 C5 47.2(4) .
O5 S1 C4 C5 177.6(3) .
C12 S1 C4 C5 -66.8(4) .
C3 C4 C5 C6 -0.6(7) .
S1 C4 C5 C6 177.5(4) .
C4 C5 C6 C7 -0.1(7) .
C5 C6 C7 C2 0.7(7) .
C5 C6 C7 C8 -177.4(4) .
C3 C2 C7 C6 -0.7(6) .
C1 C2 C7 C6 -177.3(4) .
C3 C2 C7 C8 177.3(4) .
C1 C2 C7 C8 0.8(6) .
Co1 O3 C8 O4 -0.5(7) 1_655
Co1 O3 C8 C7 -173.9(3) 1_655
C6 C7 C8 O3 78.5(5) .
C2 C7 C8 O3 -99.6(5) .
C6 C7 C8 O4 -95.6(5) .
C2 C7 C8 O4 86.3(5) .
Co2 O7 C9 O8 174.9(3) .
Co2 O7 C9 C10 -9.5(6) .
O8 C9 C10 C11 47.7(5) .
O7 C9 C10 C11 -128.1(4) .
O8 C9 C10 C15 -135.0(4) .
O7 C9 C10 C15 49.1(6) .
C15 C10 C11 C12 -4.6(6) .
C9 C10 C11 C12 172.9(4) .
C10 C11 C12 C13 3.1(7) .
C10 C11 C12 S1 -176.1(3) .
O6 S1 C12 C13 -12.2(4) .
O5 S1 C12 C13 -142.7(4) .
C4 S1 C12 C13 102.7(4) .
O6 S1 C12 C11 167.0(3) .
O5 S1 C12 C11 36.5(4) .
C4 S1 C12 C11 -78.1(4) .
C11 C12 C13 C14 1.2(7) .
S1 C12 C13 C14 -179.7(4) .
C12 C13 C14 C15 -3.8(7) .
C13 C14 C15 C10 2.2(7) .
C13 C14 C15 C16 -179.0(4) .
C11 C10 C15 C14 2.0(6) .
C9 C10 C15 C14 -175.2(4) .
C11 C10 C15 C16 -176.6(4) .
C9 C10 C15 C16 6.2(7) .
Co2 O9 C16 O10 -178.0(3) .
Co2 O9 C16 C15 7.5(6) .
C14 C15 C16 O10 -51.3(5) .
C10 C15 C16 O10 127.4(5) .
C14 C15 C16 O9 123.7(5) .
C10 C15 C16 O9 -57.6(6) .
C28 N1 C17 C18 0.9(7) .
Co1 N1 C17 C18 177.1(4) .
N1 C17 C18 C19 1.0(8) .
C17 C18 C19 C20 -0.1(9) .
C18 C19 C20 C28 -2.6(8) .
C18 C19 C20 C21 -179.6(6) .
C19 C20 C21 C22 175.2(6) .
C28 C20 C21 C22 -1.7(9) .
C20 C21 C22 C23 -1.4(10) .
C21 C22 C23 C27 2.6(9) .
C21 C22 C23 C24 -175.9(6) .
C27 C23 C24 C25 0.1(9) .
C22 C23 C24 C25 178.7(6) .
C23 C24 C25 C26 0.3(11) .
C27 N2 C26 C25 0.3(8) .
Co1 N2 C26 C25 175.7(4) .
C24 C25 C26 N2 -0.5(10) .
C26 N2 C27 C23 0.1(7) .
Co1 N2 C27 C23 -175.9(4) .
C26 N2 C27 C28 -178.1(4) .
Co1 N2 C27 C28 5.9(5) .
C24 C23 C27 N2 -0.3(7) .
C22 C23 C27 N2 -179.0(5) .
C24 C23 C27 C28 177.8(5) .
C22 C23 C27 C28 -0.9(7) .
C17 N1 C28 C27 174.6(4) .
Co1 N1 C28 C27 -2.2(5) .
C17 N1 C28 C20 -3.9(7) .
Co1 N1 C28 C20 179.3(4) .
N2 C27 C28 N1 -2.4(6) .
C23 C27 C28 N1 179.4(4) .
N2 C27 C28 C20 176.1(4) .
C23 C27 C28 C20 -2.1(7) .
C19 C20 C28 N1 4.7(7) .
C21 C20 C28 N1 -178.2(5) .
C19 C20 C28 C27 -173.8(5) .
C21 C20 C28 C27 3.4(7) .
C40 N3 C29 C30 1.9(7) .
Co2 N3 C29 C30 178.2(4) .
N3 C29 C30 C31 -0.7(8) .
C29 C30 C31 C32 -1.7(8) .
C30 C31 C32 C40 2.6(8) .
C30 C31 C32 C33 -177.8(5) .
C40 C32 C33 C34 -0.7(8) .
C31 C32 C33 C34 179.6(5) .
C32 C33 C34 C35 0.2(8) .
C33 C34 C35 C36 -178.3(5) .
C33 C34 C35 C39 -0.3(8) .
C39 C35 C36 C37 0.6(8) .
C34 C35 C36 C37 178.7(5) .
C35 C36 C37 C38 -0.6(8) .
C39 N4 C38 C37 -1.0(7) .
Co2 N4 C38 C37 -178.4(4) .
C36 C37 C38 N4 0.8(8) .
C38 N4 C39 C35 1.0(7) .
Co2 N4 C39 C35 178.8(4) .
C38 N4 C39 C40 -178.8(4) .
Co2 N4 C39 C40 -1.0(5) .
C36 C35 C39 N4 -0.8(7) .
C34 C35 C39 N4 -179.0(4) .
C36 C35 C39 C40 179.0(4) .
C34 C35 C39 C40 0.8(7) .
C29 N3 C40 C32 -0.8(7) .
Co2 N3 C40 C32 -177.7(4) .
C29 N3 C40 C39 176.9(4) .
Co2 N3 C40 C39 0.0(5) .
C31 C32 C40 N3 -1.4(7) .
C33 C32 C40 N3 179.0(4) .
C31 C32 C40 C39 -179.1(4) .
C33 C32 C40 C39 1.3(7) .
N4 C39 C40 N3 0.7(6) .
C35 C39 C40 N3 -179.2(4) .
N4 C39 C40 C32 178.5(4) .
C35 C39 C40 C32 -1.3(7) .
