#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:35:19 +0100 (vie 25 de mar de 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014813.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_7014813
loop_
_publ_author_name
'Chmel, Nikola Paul'
'Allan, Laura E. N.'
'Becker, Jan M.'
'Clarkson, Guy J.'
'Turner, Scott S.'
'Scott, Peter'
_publ_section_title
;
 TTF salts of optically pure cobalt pyridine amidates; detection of
 soluble assemblies with stoichiometry corresponding to the solid
 state.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1722
_journal_page_last               1731
_journal_paper_doi               10.1039/c0dt01184c
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C40 H54 Co N6 O10 S4'
_chemical_formula_weight         966.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.302(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.58540(10)
_cell_length_b                   25.4527(3)
_cell_length_c                   9.74480(10)
_cell_measurement_reflns_used    11656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.83
_cell_measurement_theta_min      3.46
_cell_volume                     2183.56(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13998
_diffrn_reflns_theta_full        61.94
_diffrn_reflns_theta_max         61.94
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    5.403
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 3235 Friedel pairs'
_refine_ls_abs_structure_Flack   0.026(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0304
_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)+(0.0593P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                6425
_reflns_number_total             6707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01184C.TXT
_cod_data_source_block           nc16
_cod_original_cell_volume        2183.55(4)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7014813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.36200(4) 0.754420(16) 0.51177(4) 0.01091(11) Uani 1 1 d . . .
N1 N 0.4713(2) 0.70048(9) 0.6592(3) 0.0147(5) Uani 1 1 d . . .
C1 C 0.7852(4) 0.63195(15) 0.4979(4) 0.0350(8) Uani 1 1 d . . .
H1A H 0.8706 0.6127 0.4909 0.052 Uiso 1 1 calc R . .
H1B H 0.8186 0.6672 0.5376 0.052 Uiso 1 1 calc R . .
H1C H 0.7031 0.6347 0.3985 0.052 Uiso 1 1 calc R . .
O1 O 0.7326(2) 0.60509(9) 0.5933(3) 0.0305(5) Uani 1 1 d . . .
O2 O 0.4516(2) 0.65286(8) 0.8561(2) 0.0204(4) Uani 1 1 d . . .
N2 N 0.2403(2) 0.75419(9) 0.6199(2) 0.0122(4) Uani 1 1 d . . .
C2 C 0.5961(3) 0.62626(12) 0.5949(4) 0.0260(7) Uani 1 1 d . . .
H2A H 0.5525 0.6009 0.6443 0.031 Uiso 1 1 calc R . .
H2B H 0.5218 0.6309 0.4907 0.031 Uiso 1 1 calc R . .
O3 O 0.0057(2) 0.85511(7) 0.4052(2) 0.0154(4) Uani 1 1 d . . .
N3 N 0.2215(2) 0.81178(8) 0.4048(2) 0.0118(5) Uani 1 1 d . . .
C3 C 0.6192(3) 0.67833(12) 0.6750(3) 0.0197(6) Uani 1 1 d . . .
H3A H 0.6605 0.7027 0.6197 0.024 Uiso 1 1 calc R . .
C4 C 0.7398(3) 0.67563(13) 0.8343(3) 0.0259(7) Uani 1 1 d . . .
H4A H 0.7414 0.7089 0.8857 0.039 Uiso 1 1 calc R . .
H4B H 0.8396 0.6695 0.8316 0.039 Uiso 1 1 calc R . .
H4C H 0.7157 0.6468 0.8880 0.039 Uiso 1 1 calc R . .
O4 O 0.2863(3) 0.93053(8) 0.2213(2) 0.0258(5) Uani 1 1 d . . .
C5 C 0.4095(3) 0.68668(10) 0.7544(3) 0.0151(6) Uani 1 1 d . . .
C6 C 0.2709(3) 0.71928(10) 0.7319(3) 0.0137(6) Uani 1 1 d . . .
C7 C 0.1806(3) 0.71697(11) 0.8123(3) 0.0163(6) Uani 1 1 d . . .
H7A H 0.2010 0.6924 0.8912 0.020 Uiso 1 1 calc R . .
C8 C 0.0586(3) 0.75168(11) 0.7745(3) 0.0168(6) Uani 1 1 d . . .
H8A H -0.0040 0.7513 0.8295 0.020 Uiso 1 1 calc R . .
C9 C 0.0276(3) 0.78704(11) 0.6566(3) 0.0161(6) Uani 1 1 d . . .
H9A H -0.0561 0.8105 0.6297 0.019 Uiso 1 1 calc R . .
C10 C 0.1220(3) 0.78686(10) 0.5803(3) 0.0124(5) Uani 1 1 d . . .
C11 C 0.1107(3) 0.82183(10) 0.4519(3) 0.0132(6) Uani 1 1 d . . .
C12 C 0.2271(3) 0.84413(11) 0.2813(3) 0.0145(6) Uani 1 1 d . . .
H12A H 0.3220 0.8340 0.2684 0.017 Uiso 1 1 calc R . .
C13 C 0.0951(3) 0.83275(12) 0.1332(3) 0.0246(7) Uani 1 1 d . . .
H13A H 0.0960 0.7955 0.1083 0.037 Uiso 1 1 calc R . .
H13B H 0.1054 0.8543 0.0543 0.037 Uiso 1 1 calc R . .
H13C H -0.0009 0.8412 0.1418 0.037 Uiso 1 1 calc R . .
C14 C 0.2417(4) 0.90226(11) 0.3219(3) 0.0224(7) Uani 1 1 d . . .
H14A H 0.1432 0.9158 0.3174 0.027 Uiso 1 1 calc R . .
H14B H 0.3182 0.9070 0.4251 0.027 Uiso 1 1 calc R . .
C15 C 0.3013(4) 0.98478(12) 0.2587(4) 0.0348(8) Uani 1 1 d . . .
H15A H 0.3151 1.0048 0.1790 0.052 Uiso 1 1 calc R . .
H15B H 0.3896 0.9900 0.3527 0.052 Uiso 1 1 calc R . .
H15C H 0.2095 0.9970 0.2701 0.052 Uiso 1 1 calc R . .
N4 N 0.5194(2) 0.80454(9) 0.6299(3) 0.0140(5) Uani 1 1 d . . .
N5 N 0.4728(2) 0.75571(9) 0.3938(2) 0.0124(4) Uani 1 1 d . . .
O5 O 0.4474(2) 0.90076(8) 0.8819(2) 0.0221(5) Uani 1 1 d . . .
O6 O 0.7135(2) 0.85514(8) 0.6095(2) 0.0190(4) Uani 1 1 d . . .
N6 N 0.2444(2) 0.70146(9) 0.3622(3) 0.0129(5) Uani 1 1 d . . .
O7 O 0.2259(2) 0.66809(7) 0.1318(2) 0.0175(4) Uani 1 1 d . . .
O8 O 0.2231(2) 0.58479(8) 0.3895(3) 0.0308(5) Uani 1 1 d . . .
C16 C 0.3425(3) 0.87398(12) 0.9288(3) 0.0245(7) Uani 1 1 d . . .
H16A H 0.3301 0.8938 1.0094 0.037 Uiso 1 1 calc R . .
H16B H 0.3814 0.8388 0.9649 0.037 Uiso 1 1 calc R . .
H16C H 0.2440 0.8709 0.8442 0.037 Uiso 1 1 calc R . .
C17 C 0.4546(3) 0.87913(11) 0.7512(3) 0.0189(6) Uani 1 1 d . . .
H17A H 0.5087 0.9041 0.7115 0.023 Uiso 1 1 calc R . .
H17B H 0.3500 0.8751 0.6748 0.023 Uiso 1 1 calc R . .
C18 C 0.5348(3) 0.82576(11) 0.7756(3) 0.0141(6) Uani 1 1 d . . .
H18A H 0.4784 0.8015 0.8163 0.017 Uiso 1 1 calc R . .
C19 C 0.6974(3) 0.82958(12) 0.8932(3) 0.0202(6) Uani 1 1 d . . .
H19A H 0.7475 0.7954 0.9036 0.030 Uiso 1 1 calc R . .
H19B H 0.6953 0.8399 0.9893 0.030 Uiso 1 1 calc R . .
H19C H 0.7536 0.8559 0.8622 0.030 Uiso 1 1 calc R . .
C20 C 0.6144(3) 0.82068(10) 0.5679(3) 0.0147(6) Uani 1 1 d . . .
C21 C 0.5893(3) 0.78975(10) 0.4279(3) 0.0131(6) Uani 1 1 d . . .
C22 C 0.6682(3) 0.79447(11) 0.3366(3) 0.0164(6) Uani 1 1 d . . .
H22A H 0.7503 0.8185 0.3599 0.020 Uiso 1 1 calc R . .
C23 C 0.6238(3) 0.76302(11) 0.2093(3) 0.0173(6) Uani 1 1 d . . .
H23A H 0.6781 0.7648 0.1464 0.021 Uiso 1 1 calc R . .
C24 C 0.5015(3) 0.72915(11) 0.1736(3) 0.0158(6) Uani 1 1 d . . .
H24A H 0.4700 0.7083 0.0858 0.019 Uiso 1 1 calc R . .
C25 C 0.4257(3) 0.72633(10) 0.2689(3) 0.0132(6) Uani 1 1 d . . .
C26 C 0.2865(3) 0.69483(10) 0.2476(3) 0.0143(6) Uani 1 1 d . . .
C27 C 0.1069(3) 0.67414(11) 0.3570(3) 0.0156(6) Uani 1 1 d . . .
H27A H 0.1067 0.6758 0.4595 0.019 Uiso 1 1 calc R . .
C28 C -0.0373(3) 0.70185(13) 0.2503(4) 0.0250(7) Uani 1 1 d . . .
H28A H -0.0355 0.7387 0.2803 0.038 Uiso 1 1 calc R . .
H28B H -0.1268 0.6844 0.2541 0.038 Uiso 1 1 calc R . .
H28C H -0.0416 0.7002 0.1482 0.038 Uiso 1 1 calc R . .
C29 C 0.0941(3) 0.61627(12) 0.3110(4) 0.0245(7) Uani 1 1 d . . .
H29A H 0.0057 0.6009 0.3248 0.029 Uiso 1 1 calc R . .
H29B H 0.0731 0.6145 0.2031 0.029 Uiso 1 1 calc R . .
C30 C 0.2314(4) 0.56861(14) 0.5316(4) 0.0367(8) Uani 1 1 d . . .
H30A H 0.3176 0.5447 0.5770 0.055 Uiso 1 1 calc R . .
H30B H 0.1372 0.5505 0.5202 0.055 Uiso 1 1 calc R . .
H30C H 0.2450 0.5995 0.5958 0.055 Uiso 1 1 calc R . .
S1 S 0.61810(8) 0.56737(3) 0.07182(8) 0.02035(16) Uani 1 1 d . . .
S2 S 0.57673(8) 0.51715(3) 0.32050(8) 0.02036(16) Uani 1 1 d . . .
S3 S 0.89272(8) 0.45380(3) 0.40373(8) 0.01983(16) Uani 1 1 d . . .
S4 S 0.92060(8) 0.49713(3) 0.13939(8) 0.02185(17) Uani 1 1 d . . .
C31 C 0.4613(3) 0.58569(11) 0.1053(3) 0.0204(6) Uani 1 1 d . . .
H31A H 0.3912 0.6110 0.0446 0.024 Uiso 1 1 calc R . .
C32 C 0.4427(3) 0.56269(12) 0.2206(3) 0.0219(6) Uani 1 1 d . . .
H32A H 0.3593 0.5712 0.2459 0.026 Uiso 1 1 calc R . .
C33 C 0.6857(3) 0.52342(11) 0.2179(3) 0.0179(6) Uani 1 1 d . . .
C34 C 0.8193(3) 0.49479(11) 0.2511(3) 0.0186(6) Uani 1 1 d . . .
C35 C 1.0445(3) 0.43287(12) 0.3658(3) 0.0225(7) Uani 1 1 d . . .
H35A H 1.1159 0.4082 0.4281 0.027 Uiso 1 1 calc R . .
C36 C 1.0573(3) 0.45303(12) 0.2444(3) 0.0236(7) Uani 1 1 d . . .
H36A H 1.1387 0.4434 0.2172 0.028 Uiso 1 1 calc R . .
O9 O 1.1969(3) 0.50103(9) -0.1940(3) 0.0381(6) Uani 1 1 d . . .
O10 O 1.1152(3) 0.49335(12) -0.0126(3) 0.0558(8) Uani 1 1 d . . .
C37 C 1.3581(5) 0.43881(16) -0.2380(5) 0.0476(10) Uani 1 1 d . . .
H37A H 1.3875 0.4017 -0.2311 0.071 Uiso 1 1 calc R . .
H37B H 1.4480 0.4603 -0.1839 0.071 Uiso 1 1 calc R . .
H37C H 1.3137 0.4495 -0.3432 0.071 Uiso 1 1 calc R . .
C38 C 1.2479(4) 0.44605(13) -0.1729(4) 0.0391(9) Uani 1 1 d . . .
H38A H 1.2941 0.4376 -0.0650 0.047 Uiso 1 1 calc R . .
H38B H 1.1603 0.4223 -0.2216 0.047 Uiso 1 1 calc R . .
C39 C 1.1307(4) 0.51973(15) -0.1076(4) 0.0370(8) Uani 1 1 d . . .
C40 C 1.0802(4) 0.57537(14) -0.1425(4) 0.0393(9) Uani 1 1 d . . .
H40A H 1.0993 0.5944 -0.0493 0.059 Uiso 1 1 calc R . .
H40B H 0.9713 0.5762 -0.2057 0.059 Uiso 1 1 calc R . .
H40C H 1.1368 0.5921 -0.1953 0.059 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
_geom_angle_publ_flag
N5 Co1 N2 176.49(9) . . ?
N5 Co1 N4 81.70(9) . . ?
N2 Co1 N4 100.33(9) . . ?
N5 Co1 N1 101.29(9) . . ?
N2 Co1 N1 81.71(9) . . ?
N4 Co1 N1 87.79(9) . . ?
N5 Co1 N6 81.61(9) . . ?
N2 Co1 N6 96.49(9) . . ?
N4 Co1 N6 163.06(9) . . ?
N1 Co1 N6 92.66(10) . . ?
N5 Co1 N3 95.62(9) . . ?
N2 Co1 N3 81.48(9) . . ?
N4 Co1 N3 91.97(9) . . ?
N1 Co1 N3 162.87(9) . . ?
N6 Co1 N3 92.51(9) . . ?
C5 N1 C3 120.0(2) . . ?
C5 N1 Co1 116.04(18) . . ?
C3 N1 Co1 123.76(18) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 O1 C2 113.4(3) . . ?
C10 N2 C6 122.2(2) . . ?
C10 N2 Co1 119.18(18) . . ?
C6 N2 Co1 118.56(18) . . ?
O1 C2 C3 113.0(2) . . ?
O1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
O1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C11 N3 C12 117.6(2) . . ?
C11 N3 Co1 115.27(18) . . ?
C12 N3 Co1 127.17(16) . . ?
N1 C3 C2 110.0(2) . . ?
N1 C3 C4 115.6(2) . . ?
C2 C3 C4 112.6(2) . . ?
N1 C3 H3A 106.0 . . ?
C2 C3 H3A 106.0 . . ?
C4 C3 H3A 106.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C14 O4 C15 110.2(2) . . ?
O2 C5 N1 129.8(3) . . ?
O2 C5 C6 118.9(2) . . ?
N1 C5 C6 111.3(2) . . ?
N2 C6 C7 120.3(2) . . ?
N2 C6 C5 112.2(2) . . ?
C7 C6 C5 127.5(2) . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 H7A 120.9 . . ?
C8 C7 H7A 120.9 . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 H9A 121.0 . . ?
C8 C9 H9A 121.0 . . ?
N2 C10 C9 120.7(2) . . ?
N2 C10 C11 112.5(2) . . ?
C9 C10 C11 126.8(2) . . ?
O3 C11 N3 129.5(3) . . ?
O3 C11 C10 119.0(2) . . ?
N3 C11 C10 111.5(2) . . ?
N3 C12 C14 111.1(2) . . ?
N3 C12 C13 112.4(2) . . ?
C14 C12 C13 112.8(2) . . ?
N3 C12 H12A 106.7 . . ?
C14 C12 H12A 106.7 . . ?
C13 C12 H12A 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C12 109.7(2) . . ?
O4 C14 H14A 109.7 . . ?
C12 C14 H14A 109.7 . . ?
O4 C14 H14B 109.7 . . ?
C12 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 N4 C18 119.7(2) . . ?
C20 N4 Co1 115.87(19) . . ?
C18 N4 Co1 124.40(17) . . ?
C25 N5 C21 122.0(2) . . ?
C25 N5 Co1 118.87(18) . . ?
C21 N5 Co1 118.85(18) . . ?
C17 O5 C16 113.2(2) . . ?
C26 N6 C27 118.2(2) . . ?
C26 N6 Co1 115.34(17) . . ?
C27 N6 Co1 126.02(18) . . ?
C30 O8 C29 113.0(2) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 114.0(2) . . ?
O5 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
O5 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N4 C18 C19 115.5(2) . . ?
N4 C18 C17 108.9(2) . . ?
C19 C18 C17 111.1(2) . . ?
N4 C18 H18A 107.0 . . ?
C19 C18 H18A 107.0 . . ?
C17 C18 H18A 107.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 N4 129.7(3) . . ?
O6 C20 C21 119.5(2) . . ?
N4 C20 C21 110.7(2) . . ?
N5 C21 C22 120.6(2) . . ?
N5 C21 C20 112.2(2) . . ?
C22 C21 C20 127.2(2) . . ?
C21 C22 C23 118.1(3) . . ?
C21 C22 H22A 120.9 . . ?
C23 C22 H22A 120.9 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
N5 C25 C24 119.9(2) . . ?
N5 C25 C26 112.6(2) . . ?
C24 C25 C26 127.4(2) . . ?
O7 C26 N6 129.5(3) . . ?
O7 C26 C25 119.2(2) . . ?
N6 C26 C25 111.2(2) . . ?
N6 C27 C29 115.5(2) . . ?
N6 C27 C28 111.1(2) . . ?
C29 C27 C28 107.3(2) . . ?
N6 C27 H27A 107.5 . . ?
C29 C27 H27A 107.5 . . ?
C28 C27 H27A 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 C27 115.8(2) . . ?
O8 C29 H29A 108.3 . . ?
C27 C29 H29A 108.3 . . ?
O8 C29 H29B 108.3 . . ?
C27 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 S1 C31 95.20(14) . . ?
C33 S2 C32 95.65(14) . . ?
C35 S3 C34 95.35(14) . . ?
C36 S4 C34 95.10(14) . . ?
C32 C31 S1 117.1(2) . . ?
C32 C31 H31A 121.4 . . ?
S1 C31 H31A 121.4 . . ?
C31 C32 S2 116.9(2) . . ?
C31 C32 H32A 121.6 . . ?
S2 C32 H32A 121.6 . . ?
C34 C33 S2 122.1(2) . . ?
C34 C33 S1 122.8(2) . . ?
S2 C33 S1 115.15(16) . . ?
C33 C34 S4 122.0(2) . . ?
C33 C34 S3 122.7(2) . . ?
S4 C34 S3 115.25(16) . . ?
C36 C35 S3 116.9(2) . . ?
C36 C35 H35A 121.6 . . ?
S3 C35 H35A 121.6 . . ?
C35 C36 S4 117.4(2) . . ?
C35 C36 H36A 121.3 . . ?
S4 C36 H36A 121.3 . . ?
C39 O9 C38 117.9(3) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 C38 O9 108.7(3) . . ?
C37 C38 H38A 110.0 . . ?
O9 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
O9 C38 H38B 110.0 . . ?
H38A C38 H38B 108.3 . . ?
O10 C39 O9 121.7(4) . . ?
O10 C39 C40 125.4(4) . . ?
O9 C39 C40 113.0(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.848(2) . ?
Co1 N2 1.856(2) . ?
Co1 N4 1.963(2) . ?
Co1 N1 1.964(2) . ?
Co1 N6 1.978(2) . ?
Co1 N3 1.980(2) . ?
N1 C5 1.330(3) . ?
N1 C3 1.476(3) . ?
C1 O1 1.398(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 C2 1.421(3) . ?
O2 C5 1.252(3) . ?
N2 C10 1.334(3) . ?
N2 C6 1.347(3) . ?
C2 C3 1.509(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C11 1.255(3) . ?
N3 C11 1.338(3) . ?
N3 C12 1.476(3) . ?
C3 C4 1.527(4) . ?
C3 H3A 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O4 C14 1.412(4) . ?
O4 C15 1.421(4) . ?
C5 C6 1.507(4) . ?
C6 C7 1.379(4) . ?
C7 C8 1.394(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.395(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.504(4) . ?
C12 C14 1.524(4) . ?
C12 C13 1.524(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N4 C20 1.341(3) . ?
N4 C18 1.471(3) . ?
N5 C25 1.345(3) . ?
N5 C21 1.347(3) . ?
O5 C17 1.414(3) . ?
O5 C16 1.432(4) . ?
O6 C20 1.238(3) . ?
N6 C26 1.340(3) . ?
N6 C27 1.473(3) . ?
O7 C26 1.247(3) . ?
O8 C30 1.417(4) . ?
O8 C29 1.417(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.532(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(4) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.509(4) . ?
C21 C22 1.382(4) . ?
C22 C23 1.394(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.499(4) . ?
C27 C29 1.530(4) . ?
C27 C28 1.534(4) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S1 C33 1.723(3) . ?
S1 C31 1.723(3) . ?
S2 C33 1.716(3) . ?
S2 C32 1.718(3) . ?
S3 C35 1.722(3) . ?
S3 C34 1.723(3) . ?
S4 C36 1.721(3) . ?
S4 C34 1.722(3) . ?
C31 C32 1.340(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(4) . ?
C35 C36 1.339(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
O9 C39 1.327(4) . ?
O9 C38 1.470(4) . ?
O10 C39 1.200(4) . ?
C37 C38 1.443(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.492(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
C35 H35A O6 0.95 2.26 2.985(3) 132.5 2_746
C32 H32A O8 0.95 2.29 3.193(4) 159.4 .
C31 H31A O7 0.95 2.53 3.165(3) 124.3 .
C31 H31A O2 0.95 2.39 2.941(3) 117.0 1_554
C36 H36A O10 0.95 2.51 2.955(4) 108.9 .
