#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:26:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180139 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/36/7103678.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_7103678
loop_
_publ_author_name
J.Qi
'Hong-Xia Ma'
'Xian-Jun Li'
'Zhong-Yuan Zhou'
M.C.K.Chio
'Albert S. C. Chan'
'Qi-Yun Yang'
_publ_section_title
;
Synthesis and Characterization of Cobalt (=A2=BB) 
Complexes Containing 2-Pyridinecarboxamide Ligands and Their 
Application in Catalytic Oxidation of Ethylbenzene with Dioxygen
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b301963b
_journal_year                    2003
_chemical_formula_sum            'C40 H39 Co N6 O5'
_chemical_formula_weight         742.70
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                107.558(3)
_cell_angle_beta                 97.914(3)
_cell_angle_gamma                106.467(3)
_cell_formula_units_Z            4
_cell_length_a                   13.756(2)
_cell_length_b                   15.878(3)
_cell_length_c                   19.388(3)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3754.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13115
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.8877
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         13115
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                6830
_reflns_number_total             13115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301963b.txt
_cod_data_source_block           l3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103678
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.87037(3) 0.31796(3) -0.29121(2) 0.03723(11) Uani 1 1 d . . .
O1 O 0.85556(16) 0.19078(14) -0.13902(12) 0.0585(6) Uani 1 1 d . . .
O2 O 1.11026(17) 0.30966(17) -0.38654(13) 0.0770(9) Uani 1 1 d . . .
O3 O 0.71889(18) 0.41799(15) -0.42302(13) 0.0739(8) Uani 1 1 d . . .
N1 N 0.80336(17) 0.35850(15) -0.21053(13) 0.0381(7) Uani 1 1 d . . .
N2 N 0.88858(17) 0.23126(15) -0.24089(13) 0.0402(7) Uani 1 1 d . . .
N3 N 1.00891(17) 0.40449(15) -0.23564(13) 0.0403(7) Uani 1 1 d . . .
N4 N 0.94332(17) 0.27482(15) -0.36611(13) 0.0409(7) Uani 1 1 d . . .
N5 N 0.73051(17) 0.23979(15) -0.35174(13) 0.0412(7) Uani 1 1 d . . .
N6 N 0.84423(18) 0.40573(15) -0.33725(13) 0.0437(7) Uani 1 1 d . . .
C1 C 0.7564(2) 0.4234(2) -0.19964(18) 0.0482(9) Uani 1 1 d . . .
H1 H 0.7569 0.4565 -0.2319 0.058 Uiso 1 1 calc R . .
C2 C 0.7071(2) 0.4426(2) -0.1419(2) 0.0618(11) Uani 1 1 d . . .
H2 H 0.6752 0.4878 -0.1361 0.074 Uiso 1 1 calc R . .
C3 C 0.7054(3) 0.3952(2) -0.0937(2) 0.0647(11) Uani 1 1 d . . .
H3 H 0.6733 0.4080 -0.0545 0.078 Uiso 1 1 calc R . .
C4 C 0.7529(2) 0.3270(2) -0.10476(18) 0.0540(10) Uani 1 1 d . . .
H4 H 0.7522 0.2929 -0.0733 0.065 Uiso 1 1 calc R . .
C5 C 0.8008(2) 0.31094(19) -0.16253(17) 0.0401(8) Uani 1 1 d . . .
C6 C 0.8520(2) 0.23756(19) -0.18009(17) 0.0401(8) Uani 1 1 d . . .
C7 C 0.9427(2) 0.16460(18) -0.25700(16) 0.0402(8) Uani 1 1 d . . .
C8 C 1.0491(2) 0.1938(2) -0.23031(18) 0.0527(10) Uani 1 1 d . . .
H8 H 1.0871 0.2571 -0.2039 0.063 Uiso 1 1 calc R . .
C9 C 1.1001(2) 0.1284(2) -0.2429(2) 0.0648(12) Uani 1 1 d . . .
H9 H 1.1724 0.1490 -0.2258 0.078 Uiso 1 1 calc R . .
C10 C 1.0455(2) 0.0330(2) -0.28033(19) 0.0552(10) Uani 1 1 d . . .
C11 C 0.9409(2) 0.0068(2) -0.3073(2) 0.0586(11) Uani 1 1 d . . .
H11 H 0.9029 -0.0564 -0.3344 0.070 Uiso 1 1 calc R . .
C12 C 0.8884(2) 0.0711(2) -0.29600(19) 0.0517(10) Uani 1 1 d . . .
H12 H 0.8165 0.0505 -0.3149 0.062 Uiso 1 1 calc R . .
C13 C 1.0979(3) -0.0409(2) -0.2901(2) 0.0794(13) Uani 1 1 d . . .
H13A H 1.0729 -0.0801 -0.2626 0.119 Uiso 1 1 calc R . .
H13B H 1.1722 -0.0104 -0.2719 0.119 Uiso 1 1 calc R . .
H13C H 1.0816 -0.0788 -0.3420 0.119 Uiso 1 1 calc R . .
C14 C 1.0359(2) 0.4712(2) -0.16727(18) 0.0525(10) Uani 1 1 d . . .
H14 H 0.9847 0.4762 -0.1411 0.063 Uiso 1 1 calc R . .
C15 C 1.1372(3) 0.5323(2) -0.1349(2) 0.0671(12) Uani 1 1 d . . .
H15 H 1.1542 0.5766 -0.0870 0.081 Uiso 1 1 calc R . .
C16 C 1.2119(3) 0.5274(2) -0.1734(2) 0.0693(13) Uani 1 1 d . . .
H16 H 1.2799 0.5699 -0.1531 0.083 Uiso 1 1 calc R . .
C17 C 1.1856(3) 0.4582(2) -0.2436(2) 0.0627(11) Uani 1 1 d . . .
H17 H 1.2363 0.4520 -0.2700 0.075 Uiso 1 1 calc R . .
C18 C 1.0829(2) 0.3984(2) -0.27352(17) 0.0473(9) Uani 1 1 d . . .
C19 C 1.0469(2) 0.3220(2) -0.34846(18) 0.0488(9) Uani 1 1 d . . .
C20 C 0.8991(2) 0.1923(2) -0.43184(17) 0.0459(9) Uani 1 1 d . . .
C21 C 0.8196(3) 0.1839(2) -0.48676(17) 0.0569(10) Uani 1 1 d . . .
H21 H 0.8019 0.2366 -0.4855 0.068 Uiso 1 1 calc R . .
C22 C 0.7644(3) 0.0988(2) -0.54469(19) 0.0655(12) Uani 1 1 d . . .
H22 H 0.7083 0.0941 -0.5802 0.079 Uiso 1 1 calc R . .
C23 C 0.7936(3) 0.0206(2) -0.5493(2) 0.0653(12) Uani 1 1 d . . .
C24 C 0.8798(3) 0.0317(2) -0.49633(19) 0.0657(12) Uani 1 1 d . . .
H24 H 0.9022 -0.0192 -0.4999 0.079 Uiso 1 1 calc R . .
C25 C 0.9328(2) 0.1160(2) -0.43877(18) 0.0544(10) Uani 1 1 d . . .
H25 H 0.9912 0.1221 -0.4045 0.065 Uiso 1 1 calc R . .
C26 C 0.7318(3) -0.0758(3) -0.6093(3) 0.1031(18) Uani 1 1 d . . .
H26A H 0.6985 -0.1182 -0.5863 0.155 Uiso 1 1 calc R . .
H26B H 0.7785 -0.0999 -0.6351 0.155 Uiso 1 1 calc R . .
H26C H 0.6797 -0.0698 -0.6440 0.155 Uiso 1 1 calc R . .
C27 C 0.6758(2) 0.1513(2) -0.35737(18) 0.0498(10) Uani 1 1 d . . .
H27 H 0.7065 0.1229 -0.3295 0.060 Uiso 1 1 calc R . .
C28 C 0.5768(3) 0.1017(2) -0.4026(2) 0.0619(12) Uani 1 1 d . . .
H28 H 0.5414 0.0412 -0.4049 0.074 Uiso 1 1 calc R . .
C29 C 0.5304(3) 0.1428(2) -0.4447(2) 0.0659(12) Uani 1 1 d . . .
H29 H 0.4637 0.1101 -0.4759 0.079 Uiso 1 1 calc R . .
C30 C 0.5846(2) 0.2335(2) -0.43967(19) 0.0599(11) Uani 1 1 d . . .
H30 H 0.5550 0.2622 -0.4678 0.072 Uiso 1 1 calc R . .
C31 C 0.6837(2) 0.2808(2) -0.39208(17) 0.0458(9) Uani 1 1 d . . .
C32 C 0.7517(2) 0.3765(2) -0.38539(18) 0.0503(9) Uani 1 1 d . . .
C33 C 0.9214(2) 0.48880(19) -0.33608(17) 0.0445(9) Uani 1 1 d . . .
C34 C 0.9507(3) 0.5718(2) -0.2764(2) 0.0590(11) Uani 1 1 d . . .
H34 H 0.9186 0.5749 -0.2370 0.071 Uiso 1 1 calc R . .
C35 C 1.0285(3) 0.6516(2) -0.2748(2) 0.0745(13) Uani 1 1 d . . .
H35 H 1.0486 0.7070 -0.2337 0.089 Uiso 1 1 calc R . .
C36 C 1.0763(3) 0.6498(2) -0.3332(2) 0.0660(11) Uani 1 1 d . . .
C37 C 1.0459(3) 0.5663(2) -0.3925(2) 0.0661(11) Uani 1 1 d . . .
H37 H 1.0771 0.5634 -0.4323 0.079 Uiso 1 1 calc R . .
C38 C 0.9696(2) 0.4864(2) -0.39418(19) 0.0581(10) Uani 1 1 d . . .
H38 H 0.9507 0.4307 -0.4349 0.070 Uiso 1 1 calc R . .
C39 C 1.1608(3) 0.7392(2) -0.3299(3) 0.1116(18) Uani 1 1 d . . .
H39A H 1.1915 0.7246 -0.3715 0.167 Uiso 1 1 calc R . .
H39B H 1.2139 0.7632 -0.2843 0.167 Uiso 1 1 calc R . .
H39C H 1.1298 0.7858 -0.3318 0.167 Uiso 1 1 calc R . .
Co2 Co 0.35455(3) 0.23331(3) 0.26311(2) 0.03982(12) Uani 1 1 d . . .
O4 O 0.19887(17) 0.35332(15) 0.15395(14) 0.0674(8) Uani 1 1 d . . .
O5 O 0.35750(18) 0.08986(15) 0.40337(12) 0.0640(7) Uani 1 1 d . . .
O6 O 0.60009(16) 0.26027(15) 0.17159(13) 0.0635(8) Uani 1 1 d . . .
N7 N 0.21870(18) 0.15574(16) 0.19603(13) 0.0429(7) Uani 1 1 d . . .
N8 N 0.32465(17) 0.32872(16) 0.22885(13) 0.0432(7) Uani 1 1 d . . .
N9 N 0.28338(18) 0.25769(17) 0.34425(14) 0.0466(7) Uani 1 1 d . . .
N10 N 0.37551(18) 0.13709(16) 0.30248(14) 0.0467(8) Uani 1 1 d . . .
N11 N 0.48978(18) 0.31916(15) 0.32493(13) 0.0415(7) Uani 1 1 d . . .
N12 N 0.43215(17) 0.20889(15) 0.18801(13) 0.0395(7) Uani 1 1 d . . .
C40 C 0.1701(2) 0.0623(2) 0.17766(19) 0.0573(11) Uani 1 1 d . . .
H40 H 0.2042 0.0285 0.1972 0.069 Uiso 1 1 calc R . .
C41 C 0.0724(3) 0.0160(3) 0.1312(2) 0.0707(13) Uani 1 1 d . . .
H41 H 0.0404 -0.0482 0.1197 0.085 Uiso 1 1 calc R . .
C42 C 0.0213(3) 0.0647(3) 0.1015(2) 0.0739(14) Uani 1 1 d . . .
H42 H -0.0454 0.0338 0.0701 0.089 Uiso 1 1 calc R . .
C43 C 0.0703(2) 0.1609(2) 0.1190(2) 0.0636(12) Uani 1 1 d . . .
H43 H 0.0372 0.1953 0.0996 0.076 Uiso 1 1 calc R . .
C44 C 0.1691(2) 0.2034(2) 0.16565(17) 0.0458(9) Uani 1 1 d . . .
C45 C 0.2328(2) 0.3043(2) 0.18263(18) 0.0486(9) Uani 1 1 d . . .
C46 C 0.4015(2) 0.41850(19) 0.24030(18) 0.0452(9) Uani 1 1 d . . .
C47 C 0.4212(3) 0.4957(2) 0.3041(2) 0.0643(12) Uani 1 1 d . . .
H47 H 0.3828 0.4916 0.3396 0.077 Uiso 1 1 calc R . .
C48 C 0.4988(3) 0.5791(2) 0.3144(2) 0.0833(15) Uani 1 1 d . . .
H48 H 0.5136 0.6301 0.3584 0.100 Uiso 1 1 calc R . .
C49 C 0.5553(3) 0.5894(2) 0.2617(3) 0.0828(15) Uani 1 1 d . . .
C50 C 0.5348(3) 0.5127(2) 0.1991(2) 0.0678(12) Uani 1 1 d . . .
H50 H 0.5726 0.5173 0.1633 0.081 Uiso 1 1 calc R . .
C51 C 0.4588(2) 0.4281(2) 0.18797(19) 0.0525(10) Uani 1 1 d . . .
H51 H 0.4459 0.3767 0.1447 0.063 Uiso 1 1 calc R . .
C52 C 0.6396(4) 0.6840(3) 0.2747(3) 0.137(2) Uani 1 1 d . . .
H52A H 0.6907 0.7024 0.3204 0.206 Uiso 1 1 calc R . .
H52B H 0.6078 0.7311 0.2778 0.206 Uiso 1 1 calc R . .
H52C H 0.6730 0.6775 0.2340 0.206 Uiso 1 1 calc R . .
C53 C 0.2318(2) 0.3191(2) 0.36115(18) 0.0555(10) Uani 1 1 d . . .
H53 H 0.2268 0.3545 0.3312 0.067 Uiso 1 1 calc R . .
C54 C 0.1864(3) 0.3317(3) 0.4206(2) 0.0712(13) Uani 1 1 d . . .
H54 H 0.1507 0.3740 0.4301 0.085 Uiso 1 1 calc R . .
C55 C 0.1947(3) 0.2806(3) 0.4662(2) 0.0741(13) Uani 1 1 d . . .
H55 H 0.1653 0.2882 0.5070 0.089 Uiso 1 1 calc R . .
C56 C 0.2481(3) 0.2174(3) 0.44956(19) 0.0652(12) Uani 1 1 d . . .
H56 H 0.2551 0.1823 0.4794 0.078 Uiso 1 1 calc R . .
C57 C 0.2906(2) 0.2073(2) 0.38829(17) 0.0474(10) Uani 1 1 d . . .
C58 C 0.3449(2) 0.1377(2) 0.36488(18) 0.0472(10) Uani 1 1 d . . .
C59 C 0.4301(2) 0.07338(19) 0.27589(17) 0.0457(9) Uani 1 1 d . . .
C60 C 0.3759(3) -0.0203(2) 0.2327(2) 0.0615(11) Uani 1 1 d . . .
H60 H 0.3033 -0.0431 0.2218 0.074 Uiso 1 1 calc R . .
C61 C 0.4292(3) -0.0801(2) 0.2056(2) 0.0673(12) Uani 1 1 d . . .
H61 H 0.3913 -0.1429 0.1771 0.081 Uiso 1 1 calc R . .
C62 C 0.5363(3) -0.0494(2) 0.21960(19) 0.0560(10) Uani 1 1 d . . .
C63 C 0.5914(3) 0.0437(2) 0.26441(19) 0.0583(11) Uani 1 1 d . . .
H63 H 0.6641 0.0657 0.2761 0.070 Uiso 1 1 calc R . .
C64 C 0.5385(2) 0.1044(2) 0.29205(18) 0.0517(10) Uani 1 1 d . . .
H64 H 0.5765 0.1667 0.3218 0.062 Uiso 1 1 calc R . .
C65 C 0.5907(3) -0.1163(2) 0.1841(3) 0.0871(15) Uani 1 1 d . . .
H65A H 0.6026 -0.1508 0.2154 0.131 Uiso 1 1 calc R . .
H65B H 0.6564 -0.0809 0.1784 0.131 Uiso 1 1 calc R . .
H65C H 0.5474 -0.1594 0.1361 0.131 Uiso 1 1 calc R . .
C66 C 0.5145(2) 0.3744(2) 0.39712(18) 0.0524(10) Uani 1 1 d . . .
H66 H 0.4626 0.3698 0.4233 0.063 Uiso 1 1 calc R . .
C67 C 0.6127(3) 0.4371(2) 0.4338(2) 0.0662(12) Uani 1 1 d . . .
H67 H 0.6270 0.4739 0.4840 0.079 Uiso 1 1 calc R . .
C68 C 0.6903(3) 0.4454(2) 0.3958(2) 0.0698(13) Uani 1 1 d . . .
H68 H 0.7572 0.4887 0.4193 0.084 Uiso 1 1 calc R . .
C69 C 0.6664(2) 0.3883(2) 0.3225(2) 0.0586(11) Uani 1 1 d . . .
H69 H 0.7176 0.3915 0.2957 0.070 Uiso 1 1 calc R . .
C70 C 0.5657(2) 0.32590(19) 0.28860(18) 0.0451(9) Uani 1 1 d . . .
C71 C 0.5341(2) 0.26026(19) 0.20950(18) 0.0435(9) Uani 1 1 d . . .
C72 C 0.3925(2) 0.14071(19) 0.11418(17) 0.0420(9) Uani 1 1 d . . .
C73 C 0.4197(2) 0.0607(2) 0.09323(18) 0.0523(10) Uani 1 1 d . . .
H73 H 0.4665 0.0521 0.1277 0.063 Uiso 1 1 calc R . .
C74 C 0.3796(3) -0.0053(2) 0.02368(19) 0.0613(11) Uani 1 1 d . . .
H74 H 0.3997 -0.0581 0.0120 0.074 Uiso 1 1 calc R . .
C75 C 0.3107(3) 0.0026(2) -0.03018(19) 0.0576(11) Uani 1 1 d . . .
C76 C 0.2851(3) 0.0851(2) -0.01041(19) 0.0583(11) Uani 1 1 d . . .
H76 H 0.2403 0.0944 -0.0456 0.070 Uiso 1 1 calc R . .
C77 C 0.3255(2) 0.1522(2) 0.06042(17) 0.0496(10) Uani 1 1 d . . .
H77 H 0.3074 0.2061 0.0723 0.060 Uiso 1 1 calc R . .
C78 C 0.2647(3) -0.0724(3) -0.1070(2) 0.0861(15) Uani 1 1 d . . .
H78A H 0.2392 -0.0459 -0.1410 0.129 Uiso 1 1 calc R . .
H78B H 0.2081 -0.1229 -0.1051 0.129 Uiso 1 1 calc R . .
H78C H 0.3176 -0.0960 -0.1237 0.129 Uiso 1 1 calc R . .
O7 O 1.0404(3) 0.3646(3) 0.0575(2) 0.1622(8) Uani 1 1 d D . .
H7A H 1.0854 0.3842 0.0965 0.195 Uiso 1 1 calc R . .
C79 C 1.0962(6) 0.3449(5) -0.0160(3) 0.233(2) Uani 1 1 d D . .
H79A H 1.0530 0.3472 -0.0582 0.350 Uiso 1 1 calc R . .
H79B H 1.1033 0.2840 -0.0284 0.350 Uiso 1 1 calc R . .
H79C H 1.1640 0.3923 -0.0030 0.350 Uiso 1 1 calc R . .
O8 O 1.5320(4) 0.3748(4) 0.0132(3) 0.255(3) Uani 1 1 d D . .
H8A H 1.5439 0.3262 0.0103 0.306 Uiso 1 1 calc R . .
C80 C 1.4102(6) 0.3479(7) -0.0373(6) 0.329(6) Uani 1 1 d D . .
H80A H 1.3975 0.4048 -0.0358 0.494 Uiso 1 1 calc R . .
H80B H 1.3604 0.3134 -0.0168 0.494 Uiso 1 1 calc R . .
H80C H 1.4032 0.3102 -0.0880 0.494 Uiso 1 1 calc R . .
O1W O 0.8430(3) 0.2176(3) 0.0129(2) 0.1656(18) Uani 1 1 d . . .
H1WA H 0.8468 0.2092 -0.0320 0.199 Uiso 1 1 d R . .
H1WB H 0.9017 0.2608 0.0358 0.199 Uiso 1 1 d R . .
O2W O 0.6425(3) 0.2522(2) 0.0340(2) 0.1527(12) Uani 1 1 d . . .
H2WA H 0.6295 0.2546 0.0760 0.183 Uiso 1 1 d R . .
H2WB H 0.6100 0.2884 0.0275 0.183 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.0000 '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
N3 Co1 N5 174.41(11) . . ?
N3 Co1 N4 83.23(10) . . ?
N5 Co1 N4 96.17(10) . . ?
N3 Co1 N6 92.13(10) . . ?
N5 Co1 N6 82.30(10) . . ?
N4 Co1 N6 90.12(11) . . ?
N3 Co1 N1 94.65(9) . . ?
N5 Co1 N1 86.32(9) . . ?
N4 Co1 N1 175.55(11) . . ?
N6 Co1 N1 93.87(11) . . ?
N3 Co1 N2 89.50(10) . . ?
N5 Co1 N2 96.09(10) . . ?
N4 Co1 N2 94.04(11) . . ?
N6 Co1 N2 175.69(11) . . ?
N1 Co1 N2 82.01(10) . . ?
C1 N1 C5 117.4(3) . . ?
C1 N1 Co1 127.8(2) . . ?
C5 N1 Co1 114.6(2) . . ?
C6 N2 C7 113.9(3) . . ?
C6 N2 Co1 116.6(2) . . ?
C7 N2 Co1 129.4(2) . . ?
C18 N3 C14 118.7(2) . . ?
C18 N3 Co1 113.86(18) . . ?
C14 N3 Co1 127.3(2) . . ?
C19 N4 C20 118.7(3) . . ?
C19 N4 Co1 115.32(19) . . ?
C20 N4 Co1 125.45(19) . . ?
C27 N5 C31 117.9(2) . . ?
C27 N5 Co1 127.5(2) . . ?
C31 N5 Co1 114.66(18) . . ?
C32 N6 C33 116.6(3) . . ?
C32 N6 Co1 116.5(2) . . ?
C33 N6 Co1 125.63(19) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 114.1(3) . . ?
C4 C5 C6 123.3(3) . . ?
O1 C6 N2 127.9(3) . . ?
O1 C6 C5 119.5(3) . . ?
N2 C6 C5 112.7(3) . . ?
C12 C7 C8 119.1(3) . . ?
C12 C7 N2 120.6(2) . . ?
C8 C7 N2 120.2(2) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 117.1(3) . . ?
C11 C10 C13 120.2(3) . . ?
C9 C10 C13 122.7(3) . . ?
C10 C11 C12 122.4(3) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C11 120.0(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 121.9(3) . . ?
N3 C14 H14 119.1 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N3 C18 C17 121.6(3) . . ?
N3 C18 C19 115.3(2) . . ?
C17 C18 C19 123.1(3) . . ?
O2 C19 N4 128.1(3) . . ?
O2 C19 C18 119.8(3) . . ?
N4 C19 C18 112.1(3) . . ?
C21 C20 C25 118.6(3) . . ?
C21 C20 N4 121.4(3) . . ?
C25 C20 N4 119.9(3) . . ?
C20 C21 C22 121.8(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 118.1(3) . . ?
C24 C23 C26 120.3(4) . . ?
C22 C23 C26 121.6(4) . . ?
C25 C24 C23 121.6(4) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C20 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 122.7(3) . . ?
N5 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 119.1(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N5 C31 C30 121.9(3) . . ?
N5 C31 C32 114.2(2) . . ?
C30 C31 C32 123.8(3) . . ?
O3 C32 N6 128.2(3) . . ?
O3 C32 C31 119.5(3) . . ?
N6 C32 C31 112.3(3) . . ?
C34 C33 C38 118.7(3) . . ?
C34 C33 N6 120.8(3) . . ?
C38 C33 N6 120.5(3) . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 121.3(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 117.8(3) . . ?
C37 C36 C39 122.4(4) . . ?
C35 C36 C39 119.9(3) . . ?
C36 C37 C38 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C37 120.6(3) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 Co2 N12 83.22(10) . . ?
N11 Co2 N7 174.37(11) . . ?
N12 Co2 N7 95.10(10) . . ?
N11 Co2 N8 92.64(10) . . ?
N12 Co2 N8 89.39(11) . . ?
N7 Co2 N8 81.96(10) . . ?
N11 Co2 N9 93.97(10) . . ?
N12 Co2 N9 176.08(11) . . ?
N7 Co2 N9 87.96(10) . . ?
N8 Co2 N9 93.48(11) . . ?
N11 Co2 N10 89.12(10) . . ?
N12 Co2 N10 95.32(11) . . ?
N7 Co2 N10 96.40(10) . . ?
N8 Co2 N10 175.14(11) . . ?
N9 Co2 N10 81.87(11) . . ?
C40 N7 C44 118.4(3) . . ?
C40 N7 Co2 127.4(2) . . ?
C44 N7 Co2 114.14(17) . . ?
C45 N8 C46 117.4(3) . . ?
C45 N8 Co2 117.5(2) . . ?
C46 N8 Co2 124.24(19) . . ?
C53 N9 C57 117.9(3) . . ?
C53 N9 Co2 128.0(2) . . ?
C57 N9 Co2 114.1(2) . . ?
C58 N10 C59 116.5(3) . . ?
C58 N10 Co2 116.1(2) . . ?
C59 N10 Co2 127.1(2) . . ?
C70 N11 C66 117.7(2) . . ?
C70 N11 Co2 113.90(18) . . ?
C66 N11 Co2 128.3(2) . . ?
C71 N12 C72 117.9(3) . . ?
C71 N12 Co2 115.38(19) . . ?
C72 N12 Co2 126.72(18) . . ?
N7 C40 C41 121.8(3) . . ?
N7 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 118.0(4) . . ?
C44 C43 H43 121.0 . . ?
C42 C43 H43 121.0 . . ?
N7 C44 C43 122.5(3) . . ?
N7 C44 C45 114.9(2) . . ?
C43 C44 C45 122.6(3) . . ?
O4 C45 N8 127.9(3) . . ?
O4 C45 C44 120.9(3) . . ?
N8 C45 C44 111.2(3) . . ?
C47 C46 C51 118.6(3) . . ?
C47 C46 N8 121.1(3) . . ?
C51 C46 N8 120.3(3) . . ?
C46 C47 C48 119.2(4) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C47 C48 C49 122.3(3) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 H48 118.8 . . ?
C50 C49 C48 117.8(3) . . ?
C50 C49 C52 121.5(5) . . ?
C48 C49 C52 120.7(4) . . ?
C49 C50 C51 121.0(4) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 121.1(3) . . ?
C50 C51 H51 119.5 . . ?
C46 C51 H51 119.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C53 C54 123.0(4) . . ?
N9 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C53 C54 C55 119.0(4) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C54 C55 C56 118.6(4) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
C57 C56 C55 119.3(4) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
N9 C57 C56 122.2(3) . . ?
N9 C57 C58 115.4(3) . . ?
C56 C57 C58 122.4(3) . . ?
O5 C58 N10 128.1(3) . . ?
O5 C58 C57 119.8(3) . . ?
N10 C58 C57 112.2(3) . . ?
C60 C59 C64 118.0(3) . . ?
C60 C59 N10 121.0(3) . . ?
C64 C59 N10 121.0(2) . . ?
C59 C60 C61 120.4(3) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 121.9(3) . . ?
C62 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C61 C62 C63 118.1(3) . . ?
C61 C62 C65 119.8(3) . . ?
C63 C62 C65 122.1(3) . . ?
C62 C63 C64 120.4(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 121.1(3) . . ?
C59 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N11 C66 C67 122.8(3) . . ?
N11 C66 H66 118.6 . . ?
C67 C66 H66 118.6 . . ?
C66 C67 C68 119.3(3) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C69 C68 C67 118.3(3) . . ?
C69 C68 H68 120.8 . . ?
C67 C68 H68 120.8 . . ?
C68 C69 C70 119.6(3) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
N11 C70 C69 122.2(3) . . ?
N11 C70 C71 115.1(2) . . ?
C69 C70 C71 122.7(3) . . ?
O6 C71 N12 128.1(3) . . ?
O6 C71 C70 119.7(3) . . ?
N12 C71 C70 112.2(3) . . ?
C77 C72 C73 117.3(3) . . ?
C77 C72 N12 121.2(3) . . ?
C73 C72 N12 121.5(3) . . ?
C74 C73 C72 121.4(3) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 122.7(3) . . ?
C73 C74 H74 118.6 . . ?
C75 C74 H74 118.6 . . ?
C74 C75 C76 116.4(3) . . ?
C74 C75 C78 122.3(3) . . ?
C76 C75 C78 121.3(3) . . ?
C77 C76 C75 120.9(3) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C76 C77 C72 121.1(3) . . ?
C76 C77 H77 119.4 . . ?
C72 C77 H77 119.4 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 O7 H7A 109.5 . . ?
O7 C79 H79A 109.5 . . ?
O7 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O7 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 O8 H8A 109.5 . . ?
O8 C80 H80A 109.5 . . ?
O8 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O8 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H1WA O1W H1WB 99.9 . . ?
H2WA O2W H2WB 94.6 . . ?
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 N3 1.933(2) . ?
Co1 N5 1.940(2) . ?
Co1 N4 1.943(2) . ?
Co1 N6 1.953(3) . ?
Co1 N1 1.959(2) . ?
Co1 N2 1.962(3) . ?
O1 C6 1.247(4) . ?
O2 C19 1.237(4) . ?
O3 C32 1.241(4) . ?
N1 C1 1.345(4) . ?
N1 C5 1.362(4) . ?
N2 C6 1.332(4) . ?
N2 C7 1.443(4) . ?
N3 C18 1.343(4) . ?
N3 C14 1.346(4) . ?
N4 C19 1.346(4) . ?
N4 C20 1.428(3) . ?
N5 C27 1.356(4) . ?
N5 C31 1.363(4) . ?
N6 C32 1.336(4) . ?
N6 C33 1.431(4) . ?
C1 C2 1.388(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.503(4) . ?
C7 C12 1.368(4) . ?
C7 C8 1.374(4) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.356(4) . ?
C10 C13 1.521(5) . ?
C11 C12 1.392(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.357(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.492(4) . ?
C20 C21 1.363(4) . ?
C20 C25 1.393(5) . ?
C21 C22 1.390(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(5) . ?
C23 C26 1.527(5) . ?
C24 C25 1.375(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.374(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.496(4) . ?
C33 C34 1.374(4) . ?
C33 C38 1.380(5) . ?
C34 C35 1.396(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.374(4) . ?
C36 C39 1.537(5) . ?
C37 C38 1.386(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
Co2 N11 1.928(2) . ?
Co2 N12 1.932(2) . ?
Co2 N7 1.939(2) . ?
Co2 N8 1.947(3) . ?
Co2 N9 1.963(3) . ?
Co2 N10 1.973(3) . ?
O4 C45 1.237(4) . ?
O5 C58 1.243(4) . ?
O6 C71 1.244(4) . ?
N7 C40 1.353(4) . ?
N7 C44 1.355(4) . ?
N8 C45 1.323(4) . ?
N8 C46 1.445(3) . ?
N9 C53 1.351(4) . ?
N9 C57 1.346(4) . ?
N10 C58 1.333(4) . ?
N10 C59 1.440(4) . ?
N11 C70 1.335(4) . ?
N11 C66 1.343(4) . ?
N12 C71 1.338(3) . ?
N12 C72 1.426(3) . ?
C40 C41 1.366(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.374(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.394(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.377(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.499(4) . ?
C46 C47 1.382(4) . ?
C46 C51 1.385(5) . ?
C47 C48 1.383(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.387(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.362(5) . ?
C49 C52 1.539(5) . ?
C50 C51 1.383(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.375(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.381(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.392(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.381(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.499(5) . ?
C59 C60 1.385(4) . ?
C59 C64 1.389(4) . ?
C60 C61 1.384(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.374(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.386(4) . ?
C62 C65 1.521(5) . ?
C63 C64 1.392(5) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.366(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.376(5) . ?
C67 H67 0.9300 . ?
C68 C69 1.369(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.382(4) . ?
C69 H69 0.9300 . ?
C70 C71 1.491(4) . ?
C72 C77 1.383(4) . ?
C72 C73 1.386(4) . ?
C73 C74 1.355(4) . ?
C73 H73 0.9300 . ?
C74 C75 1.371(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.408(5) . ?
C75 C78 1.510(4) . ?
C76 C77 1.379(4) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
O7 C79 1.699(8) . ?
O7 H7A 0.8200 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
O8 C80 1.685(9) . ?
O8 H8A 0.8200 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8506 . ?
O2W H2WB 0.8490 . ?
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
O7 H7A O4 0.82 2.05 2.754(5) 143.7 1_655
O1W H1WA O1 0.85 2.03 2.882(4) 179.2 .
O1W H1WB O7 0.85 2.03 2.847(5) 161.8 .
O2W H2WA O6 0.85 1.93 2.782(5) 179.9 .
O2W H2WB O8 0.85 2.02 2.871(8) 179.4 1_455
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Co1 N1 C1 94.1(2) . . . . ?
N5 Co1 N1 C1 -80.4(2) . . . . ?
N4 Co1 N1 C1 155.5(11) . . . . ?
N6 Co1 N1 C1 1.6(2) . . . . ?
N2 Co1 N1 C1 -177.1(2) . . . . ?
N3 Co1 N1 C5 -89.29(18) . . . . ?
N5 Co1 N1 C5 96.23(18) . . . . ?
N4 Co1 N1 C5 -27.9(12) . . . . ?
N6 Co1 N1 C5 178.25(17) . . . . ?
N2 Co1 N1 C5 -0.45(17) . . . . ?
N3 Co1 N2 C6 94.39(19) . . . . ?
N5 Co1 N2 C6 -85.77(19) . . . . ?
N4 Co1 N2 C6 177.57(18) . . . . ?
N6 Co1 N2 C6 -17.8(12) . . . . ?
N1 Co1 N2 C6 -0.37(18) . . . . ?
N3 Co1 N2 C7 -80.9(2) . . . . ?
N5 Co1 N2 C7 98.9(2) . . . . ?
N4 Co1 N2 C7 2.2(2) . . . . ?
N6 Co1 N2 C7 166.8(11) . . . . ?
N1 Co1 N2 C7 -175.7(2) . . . . ?
N5 Co1 N3 C18 -80.6(11) . . . . ?
N4 Co1 N3 C18 3.6(2) . . . . ?
N6 Co1 N3 C18 -86.3(2) . . . . ?
N1 Co1 N3 C18 179.6(2) . . . . ?
N2 Co1 N3 C18 97.7(2) . . . . ?
N5 Co1 N3 C14 95.2(11) . . . . ?
N4 Co1 N3 C14 179.4(3) . . . . ?
N6 Co1 N3 C14 89.5(3) . . . . ?
N1 Co1 N3 C14 -4.6(3) . . . . ?
N2 Co1 N3 C14 -86.5(3) . . . . ?
N3 Co1 N4 C19 -2.0(2) . . . . ?
N5 Co1 N4 C19 172.5(2) . . . . ?
N6 Co1 N4 C19 90.2(2) . . . . ?
N1 Co1 N4 C19 -63.7(12) . . . . ?
N2 Co1 N4 C19 -91.0(2) . . . . ?
N3 Co1 N4 C20 169.9(3) . . . . ?
N5 Co1 N4 C20 -15.7(3) . . . . ?
N6 Co1 N4 C20 -98.0(3) . . . . ?
N1 Co1 N4 C20 108.1(11) . . . . ?
N2 Co1 N4 C20 80.9(3) . . . . ?
N3 Co1 N5 C27 173.1(10) . . . . ?
N4 Co1 N5 C27 89.5(3) . . . . ?
N6 Co1 N5 C27 178.8(3) . . . . ?
N1 Co1 N5 C27 -86.8(3) . . . . ?
N2 Co1 N5 C27 -5.2(3) . . . . ?
N3 Co1 N5 C31 -7.5(12) . . . . ?
N4 Co1 N5 C31 -91.1(2) . . . . ?
N6 Co1 N5 C31 -1.8(2) . . . . ?
N1 Co1 N5 C31 92.6(2) . . . . ?
N2 Co1 N5 C31 174.2(2) . . . . ?
N3 Co1 N6 C32 179.1(2) . . . . ?
N5 Co1 N6 C32 -0.3(2) . . . . ?
N4 Co1 N6 C32 95.9(2) . . . . ?
N1 Co1 N6 C32 -86.1(2) . . . . ?
N2 Co1 N6 C32 -68.7(12) . . . . ?
N3 Co1 N6 C33 12.7(2) . . . . ?
N5 Co1 N6 C33 -166.7(2) . . . . ?
N4 Co1 N6 C33 -70.5(2) . . . . ?
N1 Co1 N6 C33 107.5(2) . . . . ?
N2 Co1 N6 C33 124.9(11) . . . . ?
C5 N1 C1 C2 0.3(4) . . . . ?
Co1 N1 C1 C2 176.8(2) . . . . ?
N1 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C1 N1 C5 C4 -0.1(4) . . . . ?
Co1 N1 C5 C4 -177.1(2) . . . . ?
C1 N1 C5 C6 178.1(2) . . . . ?
Co1 N1 C5 C6 1.1(3) . . . . ?
C3 C4 C5 N1 -0.5(4) . . . . ?
C3 C4 C5 C6 -178.5(2) . . . . ?
C7 N2 C6 O1 -3.2(4) . . . . ?
Co1 N2 C6 O1 -179.3(2) . . . . ?
C7 N2 C6 C5 177.1(2) . . . . ?
Co1 N2 C6 C5 1.0(3) . . . . ?
N1 C5 C6 O1 178.9(2) . . . . ?
C4 C5 C6 O1 -3.0(4) . . . . ?
N1 C5 C6 N2 -1.4(3) . . . . ?
C4 C5 C6 N2 176.8(2) . . . . ?
C6 N2 C7 C12 84.4(4) . . . . ?
Co1 N2 C7 C12 -100.2(3) . . . . ?
C6 N2 C7 C8 -92.6(3) . . . . ?
Co1 N2 C7 C8 82.8(3) . . . . ?
C12 C7 C8 C9 -0.2(5) . . . . ?
N2 C7 C8 C9 176.8(3) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
C8 C9 C10 C11 3.1(6) . . . . ?
C8 C9 C10 C13 -175.5(4) . . . . ?
C9 C10 C11 C12 -2.6(6) . . . . ?
C13 C10 C11 C12 176.1(4) . . . . ?
C8 C7 C12 C11 0.8(5) . . . . ?
N2 C7 C12 C11 -176.2(3) . . . . ?
C10 C11 C12 C7 0.7(6) . . . . ?
C18 N3 C14 C15 -0.8(5) . . . . ?
Co1 N3 C14 C15 -176.5(3) . . . . ?
N3 C14 C15 C16 1.9(6) . . . . ?
C14 C15 C16 C17 -2.7(6) . . . . ?
C15 C16 C17 C18 2.6(6) . . . . ?
C14 N3 C18 C17 0.7(5) . . . . ?
Co1 N3 C18 C17 176.9(3) . . . . ?
C14 N3 C18 C19 179.3(3) . . . . ?
Co1 N3 C18 C19 -4.5(4) . . . . ?
C16 C17 C18 N3 -1.6(5) . . . . ?
C16 C17 C18 C19 179.9(3) . . . . ?
C20 N4 C19 O2 8.8(5) . . . . ?
Co1 N4 C19 O2 -178.7(3) . . . . ?
C20 N4 C19 C18 -172.3(3) . . . . ?
Co1 N4 C19 C18 0.1(4) . . . . ?
N3 C18 C19 O2 -178.2(3) . . . . ?
C17 C18 C19 O2 0.4(5) . . . . ?
N3 C18 C19 N4 2.9(4) . . . . ?
C17 C18 C19 N4 -178.5(3) . . . . ?
C19 N4 C20 C21 -123.6(4) . . . . ?
Co1 N4 C20 C21 64.8(4) . . . . ?
C19 N4 C20 C25 60.2(4) . . . . ?
Co1 N4 C20 C25 -111.4(3) . . . . ?
C25 C20 C21 C22 7.2(5) . . . . ?
N4 C20 C21 C22 -169.0(3) . . . . ?
C20 C21 C22 C23 -3.1(6) . . . . ?
C21 C22 C23 C24 -1.9(6) . . . . ?
C21 C22 C23 C26 176.6(4) . . . . ?
C22 C23 C24 C25 2.8(6) . . . . ?
C26 C23 C24 C25 -175.7(4) . . . . ?
C23 C24 C25 C20 1.2(6) . . . . ?
C21 C20 C25 C24 -6.2(5) . . . . ?
N4 C20 C25 C24 170.1(3) . . . . ?
C31 N5 C27 C28 1.1(5) . . . . ?
Co1 N5 C27 C28 -179.6(3) . . . . ?
N5 C27 C28 C29 0.3(5) . . . . ?
C27 C28 C29 C30 -0.5(6) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C27 N5 C31 C30 -2.2(5) . . . . ?
Co1 N5 C31 C30 178.3(3) . . . . ?
C27 N5 C31 C32 -177.1(3) . . . . ?
Co1 N5 C31 C32 3.4(3) . . . . ?
C29 C30 C31 N5 2.0(5) . . . . ?
C29 C30 C31 C32 176.4(3) . . . . ?
C33 N6 C32 O3 -9.8(5) . . . . ?
Co1 N6 C32 O3 -177.4(3) . . . . ?
C33 N6 C32 C31 169.8(3) . . . . ?
Co1 N6 C32 C31 2.2(4) . . . . ?
N5 C31 C32 O3 176.0(3) . . . . ?
C30 C31 C32 O3 1.2(5) . . . . ?
N5 C31 C32 N6 -3.6(4) . . . . ?
C30 C31 C32 N6 -178.4(3) . . . . ?
C32 N6 C33 C34 109.4(4) . . . . ?
Co1 N6 C33 C34 -84.2(4) . . . . ?
C32 N6 C33 C38 -72.1(4) . . . . ?
Co1 N6 C33 C38 94.3(3) . . . . ?
C38 C33 C34 C35 -0.6(5) . . . . ?
N6 C33 C34 C35 177.9(3) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C34 C35 C36 C37 -1.0(6) . . . . ?
C34 C35 C36 C39 179.3(4) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C39 C36 C37 C38 179.9(4) . . . . ?
C34 C33 C38 C37 -0.2(5) . . . . ?
N6 C33 C38 C37 -178.7(3) . . . . ?
C36 C37 C38 C33 0.4(6) . . . . ?
N11 Co2 N7 C40 159.0(10) . . . . ?
N12 Co2 N7 C40 86.6(3) . . . . ?
N8 Co2 N7 C40 175.2(3) . . . . ?
N9 Co2 N7 C40 -90.9(3) . . . . ?
N10 Co2 N7 C40 -9.4(3) . . . . ?
N11 Co2 N7 C44 -21.4(12) . . . . ?
N12 Co2 N7 C44 -93.8(2) . . . . ?
N8 Co2 N7 C44 -5.2(2) . . . . ?
N9 Co2 N7 C44 88.6(2) . . . . ?
N10 Co2 N7 C44 170.2(2) . . . . ?
N11 Co2 N8 C45 -178.6(2) . . . . ?
N12 Co2 N8 C45 98.2(2) . . . . ?
N7 Co2 N8 C45 3.0(2) . . . . ?
N9 Co2 N8 C45 -84.5(2) . . . . ?
N10 Co2 N8 C45 -67.5(11) . . . . ?
N11 Co2 N8 C46 12.2(2) . . . . ?
N12 Co2 N8 C46 -71.0(2) . . . . ?
N7 Co2 N8 C46 -166.2(2) . . . . ?
N9 Co2 N8 C46 106.3(2) . . . . ?
N10 Co2 N8 C46 123.3(10) . . . . ?
N11 Co2 N9 C53 95.1(2) . . . . ?
N12 Co2 N9 C53 139.1(13) . . . . ?
N7 Co2 N9 C53 -79.6(2) . . . . ?
N8 Co2 N9 C53 2.2(2) . . . . ?
N10 Co2 N9 C53 -176.4(2) . . . . ?
N11 Co2 N9 C57 -83.27(19) . . . . ?
N12 Co2 N9 C57 -39.2(15) . . . . ?
N7 Co2 N9 C57 102.03(19) . . . . ?
N8 Co2 N9 C57 -176.16(18) . . . . ?
N10 Co2 N9 C57 5.27(18) . . . . ?
N11 Co2 N10 C58 88.0(2) . . . . ?
N12 Co2 N10 C58 171.15(19) . . . . ?
N7 Co2 N10 C58 -93.1(2) . . . . ?
N8 Co2 N10 C58 -23.2(12) . . . . ?
N9 Co2 N10 C58 -6.09(19) . . . . ?
N11 Co2 N10 C59 -84.7(2) . . . . ?
N12 Co2 N10 C59 -1.6(2) . . . . ?
N7 Co2 N10 C59 94.1(2) . . . . ?
N8 Co2 N10 C59 164.0(10) . . . . ?
N9 Co2 N10 C59 -178.9(2) . . . . ?
N12 Co2 N11 C70 4.2(2) . . . . ?
N7 Co2 N11 C70 -68.8(11) . . . . ?
N8 Co2 N11 C70 -84.9(2) . . . . ?
N9 Co2 N11 C70 -178.5(2) . . . . ?
N10 Co2 N11 C70 99.7(2) . . . . ?
N12 Co2 N11 C66 -179.2(3) . . . . ?
N7 Co2 N11 C66 107.9(11) . . . . ?
N8 Co2 N11 C66 91.8(3) . . . . ?
N9 Co2 N11 C66 -1.9(3) . . . . ?
N10 Co2 N11 C66 -83.7(3) . . . . ?
N11 Co2 N12 C71 -2.4(2) . . . . ?
N7 Co2 N12 C71 172.2(2) . . . . ?
N8 Co2 N12 C71 90.3(2) . . . . ?
N9 Co2 N12 C71 -46.8(15) . . . . ?
N10 Co2 N12 C71 -90.9(2) . . . . ?
N11 Co2 N12 C72 175.5(3) . . . . ?
N7 Co2 N12 C72 -9.9(3) . . . . ?
N8 Co2 N12 C72 -91.7(3) . . . . ?
N9 Co2 N12 C72 131.2(13) . . . . ?
N10 Co2 N12 C72 87.1(3) . . . . ?
C44 N7 C40 C41 -1.7(5) . . . . ?
Co2 N7 C40 C41 177.9(3) . . . . ?
N7 C40 C41 C42 0.5(6) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C41 C42 C43 C44 0.2(6) . . . . ?
C40 N7 C44 C43 2.2(5) . . . . ?
Co2 N7 C44 C43 -177.4(3) . . . . ?
C40 N7 C44 C45 -173.9(3) . . . . ?
Co2 N7 C44 C45 6.5(3) . . . . ?
C42 C43 C44 N7 -1.4(5) . . . . ?
C42 C43 C44 C45 174.4(3) . . . . ?
C46 N8 C45 O4 -9.3(5) . . . . ?
Co2 N8 C45 O4 -179.3(3) . . . . ?
C46 N8 C45 C44 169.6(3) . . . . ?
Co2 N8 C45 C44 -0.3(4) . . . . ?
N7 C44 C45 O4 175.0(3) . . . . ?
C43 C44 C45 O4 -1.1(5) . . . . ?
N7 C44 C45 N8 -4.0(4) . . . . ?
C43 C44 C45 N8 179.9(3) . . . . ?
C45 N8 C46 C47 102.4(4) . . . . ?
Co2 N8 C46 C47 -88.4(3) . . . . ?
C45 N8 C46 C51 -79.2(4) . . . . ?
Co2 N8 C46 C51 90.1(3) . . . . ?
C51 C46 C47 C48 -1.5(5) . . . . ?
N8 C46 C47 C48 177.0(3) . . . . ?
C46 C47 C48 C49 2.5(6) . . . . ?
C47 C48 C49 C50 -2.4(6) . . . . ?
C47 C48 C49 C52 178.8(4) . . . . ?
C48 C49 C50 C51 1.3(6) . . . . ?
C52 C49 C50 C51 -179.9(4) . . . . ?
C49 C50 C51 C46 -0.4(6) . . . . ?
C47 C46 C51 C50 0.5(5) . . . . ?
N8 C46 C51 C50 -178.0(3) . . . . ?
C57 N9 C53 C54 -0.4(4) . . . . ?
Co2 N9 C53 C54 -178.6(2) . . . . ?
N9 C53 C54 C55 1.0(5) . . . . ?
C53 C54 C55 C56 -0.6(5) . . . . ?
C54 C55 C56 C57 -0.3(5) . . . . ?
C53 N9 C57 C56 -0.6(4) . . . . ?
Co2 N9 C57 C56 177.9(2) . . . . ?
C53 N9 C57 C58 177.6(2) . . . . ?
Co2 N9 C57 C58 -3.8(3) . . . . ?
C55 C56 C57 N9 0.9(4) . . . . ?
C55 C56 C57 C58 -177.2(3) . . . . ?
C59 N10 C58 O5 0.0(4) . . . . ?
Co2 N10 C58 O5 -173.6(2) . . . . ?
C59 N10 C58 C57 179.1(2) . . . . ?
Co2 N10 C58 C57 5.5(3) . . . . ?
N9 C57 C58 O5 178.1(2) . . . . ?
C56 C57 C58 O5 -3.6(4) . . . . ?
N9 C57 C58 N10 -1.1(3) . . . . ?
C56 C57 C58 N10 177.2(3) . . . . ?
C58 N10 C59 C60 83.7(4) . . . . ?
Co2 N10 C59 C60 -103.5(3) . . . . ?
C58 N10 C59 C64 -97.1(4) . . . . ?
Co2 N10 C59 C64 75.6(4) . . . . ?
C64 C59 C60 C61 -1.2(6) . . . . ?
N10 C59 C60 C61 178.0(3) . . . . ?
C59 C60 C61 C62 -0.6(6) . . . . ?
C60 C61 C62 C63 2.3(6) . . . . ?
C60 C61 C62 C65 -175.8(4) . . . . ?
C61 C62 C63 C64 -2.1(6) . . . . ?
C65 C62 C63 C64 175.9(4) . . . . ?
C60 C59 C64 C63 1.3(5) . . . . ?
N10 C59 C64 C63 -177.9(3) . . . . ?
C62 C63 C64 C59 0.3(6) . . . . ?
C70 N11 C66 C67 0.9(5) . . . . ?
Co2 N11 C66 C67 -175.7(3) . . . . ?
N11 C66 C67 C68 0.5(6) . . . . ?
C66 C67 C68 C69 -1.5(6) . . . . ?
C67 C68 C69 C70 1.2(6) . . . . ?
C66 N11 C70 C69 -1.2(5) . . . . ?
Co2 N11 C70 C69 175.8(3) . . . . ?
C66 N11 C70 C71 177.9(3) . . . . ?
Co2 N11 C70 C71 -5.1(3) . . . . ?
C68 C69 C70 N11 0.1(5) . . . . ?
C68 C69 C70 C71 -178.8(3) . . . . ?
C72 N12 C71 O6 4.2(5) . . . . ?
Co2 N12 C71 O6 -177.6(3) . . . . ?
C72 N12 C71 C70 -177.8(3) . . . . ?
Co2 N12 C71 C70 0.4(3) . . . . ?
N11 C70 C71 O6 -178.7(3) . . . . ?
C69 C70 C71 O6 0.3(5) . . . . ?
N11 C70 C71 N12 3.1(4) . . . . ?
C69 C70 C71 N12 -177.8(3) . . . . ?
C71 N12 C72 C77 -111.0(3) . . . . ?
Co2 N12 C72 C77 71.1(4) . . . . ?
C71 N12 C72 C73 68.7(4) . . . . ?
Co2 N12 C72 C73 -109.2(3) . . . . ?
C77 C72 C73 C74 -2.2(5) . . . . ?
N12 C72 C73 C74 178.1(3) . . . . ?
C72 C73 C74 C75 0.4(6) . . . . ?
C73 C74 C75 C76 1.8(5) . . . . ?
C73 C74 C75 C78 -178.7(4) . . . . ?
C74 C75 C76 C77 -2.0(5) . . . . ?
C78 C75 C76 C77 178.4(3) . . . . ?
C75 C76 C77 C72 0.1(5) . . . . ?
C73 C72 C77 C76 2.0(5) . . . . ?
N12 C72 C77 C76 -178.3(3) . . . . ?
