#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:31:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179849 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014517.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_7014517
loop_
_publ_author_name
'Banerjee, Sambuddha'
'Nandy, Madhusudan'
'Sen, Soma'
'Mandal, Sandip'
'Rosair, Georgina M.'
'Slawin, Alexandra M. Z.'
'Gómez García, Carlos J'
'Clemente-Juan, Juan M'
'Zangrando, Ennio'
'Guidolin, Nicol'
'Mitra, Samiran'
_publ_section_title
;
 Isolation of four new Co(II)/Co(III) and Ni(II) complexes with a
 pentadentate Schiff base ligand: syntheses, structural descriptions
 and magnetic studies.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1652
_journal_page_last               1661
_journal_paper_doi               10.1039/c0dt00923g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C38 H38 Co2 N4 O6.H2 O'
_chemical_formula_sum            'C38 H40 Co2 N4 O7'
_chemical_formula_weight         782.60
_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                90.443(14)
_cell_angle_beta                 100.661(12)
_cell_angle_gamma                105.340(11)
_cell_formula_units_Z            2
_cell_length_a                   10.035(3)
_cell_length_b                   13.078(4)
_cell_length_c                   14.492(5)
_cell_measurement_reflns_used    2255
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      1.42
_cell_volume                     1799.3(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.75
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6006
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.1032
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0184P)²+9.8071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                4231
_reflns_number_total             6006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00923G.TXT
_cod_data_source_block           687036
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1799.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014517
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 0.27233(11) 0.34767(7) 0.11971(7) 0.0184(3) Uani 1 1 d . . .
Co2 Co 0.41369(11) 0.14239(7) 0.22312(7) 0.0187(3) Uani 1 1 d . . .
C1 C 0.0978(8) 0.3048(6) -0.0572(5) 0.0217(17) Uani 1 1 d . . .
C2 C 0.0864(8) 0.4100(6) -0.0611(5) 0.0236(17) Uani 1 1 d . . .
C3 C -0.0210(8) 0.4322(6) -0.1263(6) 0.0281(19) Uani 1 1 d . . .
H3A H -0.0272 0.5033 -0.1299 0.034 Uiso 1 1 calc R . .
C4 C -0.1200(9) 0.3528(6) -0.1865(6) 0.032(2) Uani 1 1 d . . .
H4A H -0.1958 0.3685 -0.2284 0.038 Uiso 1 1 calc R . .
C5 C -0.1047(8) 0.2507(6) -0.1837(5) 0.0289(19) Uani 1 1 d . . .
H5A H -0.1696 0.1957 -0.2251 0.035 Uiso 1 1 calc R . .
C6 C 0.0024(8) 0.2284(6) -0.1220(5) 0.0270(19) Uani 1 1 d . . .
H6A H 0.0126 0.1583 -0.1233 0.032 Uiso 1 1 calc R . .
C7 C 0.1996(8) 0.4967(5) -0.0097(5) 0.0215(17) Uani 1 1 d . . .
N8 N 0.2858(6) 0.4781(4) 0.0611(4) 0.0221(14) Uani 1 1 d . . .
C9 C 0.4268(8) 0.5511(5) 0.0953(5) 0.0225(17) Uani 1 1 d . . .
H9A H 0.4215 0.6075 0.1394 0.027 Uiso 1 1 calc R . .
H9B H 0.4672 0.5848 0.0421 0.027 Uiso 1 1 calc R . .
C10 C 0.5176(8) 0.4823(5) 0.1458(5) 0.0213(17) Uani 1 1 d . . .
H10A H 0.6187 0.5119 0.1415 0.026 Uiso 1 1 calc R . .
O10 O 0.4629(5) 0.3782(4) 0.1014(3) 0.0207(11) Uani 1 1 d . . .
O1 O 0.1969(5) 0.2772(4) 0.0014(3) 0.0222(12) Uani 1 1 d . . .
C11 C 0.5013(8) 0.4742(6) 0.2470(6) 0.0255(18) Uani 1 1 d . . .
H11A H 0.5649 0.4351 0.2818 0.031 Uiso 1 1 calc R . .
H11B H 0.5218 0.5455 0.2787 0.031 Uiso 1 1 calc R . .
N12 N 0.3526(6) 0.4153(4) 0.2411(4) 0.0204(14) Uani 1 1 d . . .
C13 C 0.2986(8) 0.4035(6) 0.3156(5) 0.0229(17) Uani 1 1 d . . .
C14 C 0.1519(8) 0.3397(6) 0.3105(5) 0.0250(18) Uani 1 1 d . . .
C15 C 0.0583(8) 0.3102(5) 0.2226(5) 0.0196(17) Uani 1 1 d . . .
O15 O 0.0871(5) 0.3301(4) 0.1407(3) 0.0204(11) Uani 1 1 d . . .
C16 C -0.0828(8) 0.2545(5) 0.2264(5) 0.0197(16) Uani 1 1 d . . .
H16A H -0.1495 0.2349 0.1691 0.024 Uiso 1 1 calc R . .
C17 C -0.1258(9) 0.2281(6) 0.3086(6) 0.0280(19) Uani 1 1 d . . .
H17A H -0.2211 0.1907 0.3077 0.034 Uiso 1 1 calc R . .
C18 C -0.0320(10) 0.2552(7) 0.3938(6) 0.038(2) Uani 1 1 d . . .
H18A H -0.0622 0.2366 0.4513 0.046 Uiso 1 1 calc R . .
C19 C 0.1052(9) 0.3093(6) 0.3935(6) 0.0298(19) Uani 1 1 d . . .
H19A H 0.1703 0.3267 0.4516 0.036 Uiso 1 1 calc R . .
C20 C 0.2206(9) 0.6058(6) -0.0459(6) 0.0281(19) Uani 1 1 d . . .
H20A H 0.3031 0.6546 -0.0063 0.042 Uiso 1 1 calc R . .
H20B H 0.1369 0.6306 -0.0442 0.042 Uiso 1 1 calc R . .
H20C H 0.2354 0.6037 -0.1108 0.042 Uiso 1 1 calc R . .
C21 C 0.3832(9) 0.4517(7) 0.4081(5) 0.032(2) Uani 1 1 d . . .
H21A H 0.4268 0.4001 0.4410 0.048 Uiso 1 1 calc R . .
H21B H 0.3219 0.4723 0.4458 0.048 Uiso 1 1 calc R . .
H21C H 0.4568 0.5147 0.3986 0.048 Uiso 1 1 calc R . .
O31 O 0.5050(5) 0.2462(4) 0.3201(3) 0.0224(12) Uani 1 1 d . . .
C31 C 0.5284(8) 0.2168(6) 0.4071(5) 0.0250(18) Uani 1 1 d . . .
C32 C 0.4356(8) 0.1316(6) 0.4417(6) 0.0274(19) Uani 1 1 d . . .
C33 C 0.4725(9) 0.1079(7) 0.5355(6) 0.035(2) Uani 1 1 d . . .
H33A H 0.4127 0.0493 0.5593 0.042 Uiso 1 1 calc R . .
C34 C 0.5921(10) 0.1665(7) 0.5938(6) 0.038(2) Uani 1 1 d . . .
H34A H 0.6145 0.1493 0.6574 0.045 Uiso 1 1 calc R . .
C35 C 0.6794(9) 0.2508(7) 0.5593(6) 0.040(2) Uani 1 1 d . . .
H35A H 0.7619 0.2921 0.5999 0.048 Uiso 1 1 calc R . .
C36 C 0.6505(9) 0.2764(7) 0.4684(6) 0.0302(19) Uani 1 1 d . . .
H36A H 0.7130 0.3346 0.4462 0.036 Uiso 1 1 calc R . .
C37 C 0.2998(8) 0.0799(6) 0.3842(5) 0.0220(17) Uani 1 1 d . . .
N38 N 0.2779(6) 0.0824(4) 0.2946(4) 0.0205(14) Uani 1 1 d . . .
C39 C 0.1357(8) 0.0652(6) 0.2360(5) 0.0216(17) Uani 1 1 d . . .
H39A H 0.0749 0.0939 0.2697 0.026 Uiso 1 1 calc R . .
H39B H 0.0913 -0.0116 0.2204 0.026 Uiso 1 1 calc R . .
C40 C 0.1563(7) 0.1235(5) 0.1472(5) 0.0207(17) Uani 1 1 d . . .
H40A H 0.0706 0.1467 0.1202 0.025 Uiso 1 1 calc R . .
O40 O 0.2728(5) 0.2121(4) 0.1745(3) 0.0225(12) Uani 1 1 d . . .
C41 C 0.1910(8) 0.0570(5) 0.0751(5) 0.0215(17) Uani 1 1 d . . .
H41A H 0.1171 -0.0111 0.0592 0.026 Uiso 1 1 calc R . .
H41B H 0.2012 0.0951 0.0170 0.026 Uiso 1 1 calc R . .
N42 N 0.3243(6) 0.0394(4) 0.1212(4) 0.0193(14) Uani 1 1 d . . .
C43 C 0.3720(8) -0.0349(5) 0.0885(5) 0.0232(17) Uani 1 1 d . . .
C44 C 0.4972(8) -0.0597(5) 0.1389(5) 0.0207(17) Uani 1 1 d . . .
C45 C 0.5721(8) -0.0069(5) 0.2269(5) 0.0209(17) Uani 1 1 d . . .
O45 O 0.5414(5) 0.0669(4) 0.2723(3) 0.0229(12) Uani 1 1 d . . .
C46 C 0.6925(8) -0.0383(6) 0.2702(6) 0.0271(18) Uani 1 1 d . . .
H46A H 0.7454 -0.0034 0.3284 0.033 Uiso 1 1 calc R . .
C47 C 0.7358(9) -0.1171(6) 0.2315(6) 0.0299(19) Uani 1 1 d . . .
H47A H 0.8160 -0.1368 0.2636 0.036 Uiso 1 1 calc R . .
C48 C 0.6631(9) -0.1680(6) 0.1458(6) 0.032(2) Uani 1 1 d . . .
H48A H 0.6931 -0.2221 0.1182 0.038 Uiso 1 1 calc R . .
C49 C 0.5466(9) -0.1388(6) 0.1012(6) 0.0286(19) Uani 1 1 d . . .
H49A H 0.4973 -0.1736 0.0421 0.034 Uiso 1 1 calc R . .
C50 C 0.1807(9) 0.0285(7) 0.4330(6) 0.035(2) Uani 1 1 d . . .
H50A H 0.1566 0.0833 0.4680 0.052 Uiso 1 1 calc R . .
H50B H 0.2098 -0.0220 0.4765 0.052 Uiso 1 1 calc R . .
H50C H 0.0983 -0.0091 0.3860 0.052 Uiso 1 1 calc R . .
C51 C 0.2887(8) -0.0982(5) -0.0002(5) 0.0243(18) Uani 1 1 d . . .
H51A H 0.2116 -0.1550 0.0149 0.036 Uiso 1 1 calc R . .
H51B H 0.3504 -0.1293 -0.0298 0.036 Uiso 1 1 calc R . .
H51C H 0.2499 -0.0516 -0.0436 0.036 Uiso 1 1 calc R . .
O61 O 0.5486(5) 0.2211(4) 0.1505(3) 0.0212(12) Uani 1 1 d D . .
H61A H 0.518(8) 0.286(3) 0.140(5) 0.032 Uiso 1 1 d D . .
H61B H 0.487(6) 0.163(4) 0.107(4) 0.032 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'
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
O1 Co1 O15 89.2(2) . . ?
O1 Co1 N8 88.4(2) . . ?
O15 Co1 N8 95.7(2) . . ?
O1 Co1 N12 177.9(2) . . ?
O15 Co1 N12 91.9(2) . . ?
N8 Co1 N12 93.3(3) . . ?
O1 Co1 O10 93.8(2) . . ?
O15 Co1 O10 175.1(2) . . ?
N8 Co1 O10 80.5(2) . . ?
N12 Co1 O10 85.2(2) . . ?
O1 Co1 O40 89.9(2) . . ?
O15 Co1 O40 89.3(2) . . ?
N8 Co1 O40 174.7(2) . . ?
N12 Co1 O40 88.3(2) . . ?
O10 Co1 O40 94.6(2) . . ?
O45 Co2 O31 87.3(2) . . ?
O45 Co2 N38 96.2(2) . . ?
O31 Co2 N38 90.0(2) . . ?
O45 Co2 N42 93.0(2) . . ?
O31 Co2 N42 178.0(2) . . ?
N38 Co2 N42 92.0(3) . . ?
O45 Co2 O40 176.2(2) . . ?
O31 Co2 O40 94.4(2) . . ?
N38 Co2 O40 80.4(2) . . ?
N42 Co2 O40 85.4(2) . . ?
O45 Co2 O61 89.5(2) . . ?
O31 Co2 O61 86.1(2) . . ?
N38 Co2 O61 172.9(2) . . ?
N42 Co2 O61 91.9(2) . . ?
O40 Co2 O61 94.0(2) . . ?
O1 C1 C6 119.1(6) . . ?
O1 C1 C2 123.1(7) . . ?
C6 C1 C2 117.7(7) . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 C7 119.9(7) . . ?
C1 C2 C7 120.0(7) . . ?
C2 C3 C4 121.8(7) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 H4A 120.9 . . ?
C6 C5 C4 120.6(7) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C1 122.4(7) . . ?
C5 C6 H6A 118.8 . . ?
C1 C6 H6A 118.8 . . ?
N8 C7 C2 120.3(6) . . ?
N8 C7 C20 120.7(7) . . ?
C2 C7 C20 118.8(7) . . ?
C7 N8 C9 122.5(6) . . ?
C7 N8 Co1 126.7(5) . . ?
C9 N8 Co1 109.5(5) . . ?
N8 C9 C10 105.9(5) . . ?
N8 C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
N8 C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
O10 C10 C11 107.4(6) . . ?
O10 C10 C9 106.9(5) . . ?
C11 C10 C9 109.9(6) . . ?
O10 C10 H10A 110.8 . . ?
C11 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
C10 O10 Co1 100.0(4) . . ?
C1 O1 Co1 121.2(4) . . ?
N12 C11 C10 104.0(6) . . ?
N12 C11 H11A 111.0 . . ?
C10 C11 H11A 111.0 . . ?
N12 C11 H11B 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C13 N12 C11 120.4(6) . . ?
C13 N12 Co1 127.8(5) . . ?
C11 N12 Co1 111.2(5) . . ?
N12 C13 C14 120.3(7) . . ?
N12 C13 C21 120.8(7) . . ?
C14 C13 C21 118.9(7) . . ?
C19 C14 C15 119.9(7) . . ?
C19 C14 C13 119.2(7) . . ?
C15 C14 C13 120.9(7) . . ?
O15 C15 C16 117.0(6) . . ?
O15 C15 C14 126.9(7) . . ?
C16 C15 C14 116.1(7) . . ?
C15 O15 Co1 120.6(5) . . ?
C17 C16 C15 122.5(7) . . ?
C17 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C16 C17 C18 120.7(8) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 118.7(8) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
C18 C19 C14 122.0(8) . . ?
C18 C19 H19A 119.0 . . ?
C14 C19 H19A 119.0 . . ?
C7 C20 H20A 109.5 . . ?
C7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 O31 Co2 118.9(4) . . ?
O31 C31 C36 117.4(7) . . ?
O31 C31 C32 123.4(7) . . ?
C36 C31 C32 119.2(7) . . ?
C33 C32 C31 118.0(7) . . ?
C33 C32 C37 121.8(7) . . ?
C31 C32 C37 119.8(7) . . ?
C34 C33 C32 122.0(8) . . ?
C34 C33 H33A 119.0 . . ?
C32 C33 H33A 119.0 . . ?
C33 C34 C35 119.1(8) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C36 C35 C34 121.6(8) . . ?
C36 C35 H35A 119.2 . . ?
C34 C35 H35A 119.2 . . ?
C35 C36 C31 120.1(8) . . ?
C35 C36 H36A 119.9 . . ?
C31 C36 H36A 119.9 . . ?
N38 C37 C32 121.4(7) . . ?
N38 C37 C50 120.3(7) . . ?
C32 C37 C50 118.3(7) . . ?
C37 N38 C39 123.0(6) . . ?
C37 N38 Co2 125.7(5) . . ?
C39 N38 Co2 109.4(5) . . ?
N38 C39 C40 106.1(6) . . ?
N38 C39 H39A 110.5 . . ?
C40 C39 H39A 110.5 . . ?
N38 C39 H39B 110.5 . . ?
C40 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
O40 C40 C41 107.7(6) . . ?
O40 C40 C39 106.0(6) . . ?
C41 C40 C39 111.9(6) . . ?
O40 C40 H40A 110.4 . . ?
C41 C40 H40A 110.4 . . ?
C39 C40 H40A 110.4 . . ?
C40 O40 Co2 100.0(4) . . ?
C40 O40 Co1 119.8(4) . . ?
Co2 O40 Co1 135.5(3) . . ?
N42 C41 C40 103.7(5) . . ?
N42 C41 H41A 111.0 . . ?
C40 C41 H41A 111.0 . . ?
N42 C41 H41B 111.0 . . ?
C40 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C43 N42 C41 121.0(6) . . ?
C43 N42 Co2 128.4(5) . . ?
C41 N42 Co2 110.5(4) . . ?
N42 C43 C44 121.3(7) . . ?
N42 C43 C51 118.2(7) . . ?
C44 C43 C51 120.5(6) . . ?
C49 C44 C45 118.4(7) . . ?
C49 C44 C43 119.8(7) . . ?
C45 C44 C43 121.8(6) . . ?
O45 C45 C46 116.3(7) . . ?
O45 C45 C44 126.8(7) . . ?
C46 C45 C44 116.9(6) . . ?
C45 O45 Co2 125.6(5) . . ?
C47 C46 C45 122.7(8) . . ?
C47 C46 H46A 118.6 . . ?
C45 C46 H46A 118.6 . . ?
C46 C47 C48 120.2(8) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C49 C48 C47 118.7(7) . . ?
C49 C48 H48A 120.6 . . ?
C47 C48 H48A 120.6 . . ?
C48 C49 C44 123.1(8) . . ?
C48 C49 H49A 118.5 . . ?
C44 C49 H49A 118.5 . . ?
C37 C50 H50A 109.5 . . ?
C37 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C37 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Co2 O61 H61A 102(5) . . ?
Co2 O61 H61B 76(5) . . ?
H61A O61 H61B 110(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 O1 1.868(5) . ?
Co1 O15 1.893(5) . ?
Co1 N8 1.895(6) . ?
Co1 N12 1.898(6) . ?
Co1 O10 1.917(5) . ?
Co1 O40 1.949(5) . ?
Co2 O45 1.862(5) . ?
Co2 O31 1.870(5) . ?
Co2 N38 1.875(6) . ?
Co2 N42 1.908(6) . ?
Co2 O40 1.910(5) . ?
Co2 O61 1.952(5) . ?
C1 O1 1.312(8) . ?
C1 C6 1.394(10) . ?
C1 C2 1.411(10) . ?
C2 C3 1.390(10) . ?
C2 C7 1.457(10) . ?
C3 C4 1.395(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.361(10) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 N8 1.284(9) . ?
C7 C20 1.500(10) . ?
N8 C9 1.475(9) . ?
C9 C10 1.540(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O10 1.424(8) . ?
C10 C11 1.507(11) . ?
C10 H10A 1.0000 . ?
C11 N12 1.473(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N12 C13 1.287(9) . ?
C13 C14 1.476(11) . ?
C13 C21 1.482(10) . ?
C14 C19 1.394(11) . ?
C14 C15 1.418(10) . ?
C15 O15 1.286(8) . ?
C15 C16 1.421(10) . ?
C16 C17 1.357(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.373(12) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O31 C31 1.319(9) . ?
C31 C36 1.407(11) . ?
C31 C32 1.411(11) . ?
C32 C33 1.401(11) . ?
C32 C37 1.447(11) . ?
C33 C34 1.368(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.376(12) . ?
C34 H34A 0.9500 . ?
C35 C36 1.359(11) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 N38 1.278(9) . ?
C37 C50 1.507(11) . ?
N38 C39 1.478(9) . ?
C39 C40 1.521(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O40 1.404(8) . ?
C40 C41 1.500(10) . ?
C40 H40A 1.0000 . ?
C41 N42 1.457(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N42 C43 1.312(9) . ?
C43 C44 1.448(10) . ?
C43 C51 1.502(10) . ?
C44 C49 1.405(9) . ?
C44 C45 1.424(10) . ?
C45 O45 1.296(8) . ?
C45 C46 1.416(10) . ?
C46 C47 1.373(10) . ?
C46 H46A 0.9500 . ?
C47 C48 1.383(11) . ?
C47 H47A 0.9500 . ?
C48 C49 1.375(11) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O61 H61A 0.9800(11) . ?
O61 H61B 0.9800(11) . ?
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
O61 H61A O10 0.9800(11) 1.523(16) 2.490(7) 168(7) .
O61 H61B N42 0.9800(11) 2.02(6) 2.774(7) 132(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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.2(7) . . . . ?
C6 C1 C2 C3 2.3(11) . . . . ?
O1 C1 C2 C7 10.0(11) . . . . ?
C6 C1 C2 C7 -166.8(7) . . . . ?
C1 C2 C3 C4 1.5(12) . . . . ?
C7 C2 C3 C4 170.6(7) . . . . ?
C2 C3 C4 C5 -3.4(12) . . . . ?
C3 C4 C5 C6 1.4(12) . . . . ?
C4 C5 C6 C1 2.5(12) . . . . ?
O1 C1 C6 C5 178.7(7) . . . . ?
C2 C1 C6 C5 -4.3(12) . . . . ?
C3 C2 C7 N8 168.4(7) . . . . ?
C1 C2 C7 N8 -22.6(11) . . . . ?
C3 C2 C7 C20 -16.6(11) . . . . ?
C1 C2 C7 C20 152.4(7) . . . . ?
C2 C7 N8 C9 158.4(7) . . . . ?
C20 C7 N8 C9 -16.5(11) . . . . ?
C2 C7 N8 Co1 -7.9(10) . . . . ?
C20 C7 N8 Co1 177.2(5) . . . . ?
O1 Co1 N8 C7 35.3(6) . . . . ?
O15 Co1 N8 C7 -53.7(6) . . . . ?
N12 Co1 N8 C7 -146.0(6) . . . . ?
O10 Co1 N8 C7 129.4(6) . . . . ?
O1 Co1 N8 C9 -132.5(5) . . . . ?
O15 Co1 N8 C9 138.4(5) . . . . ?
N12 Co1 N8 C9 46.2(5) . . . . ?
O10 Co1 N8 C9 -38.4(4) . . . . ?
C7 N8 C9 C10 -154.7(7) . . . . ?
Co1 N8 C9 C10 13.7(7) . . . . ?
N8 C9 C10 O10 29.4(7) . . . . ?
N8 C9 C10 C11 -86.8(7) . . . . ?
C11 C10 O10 Co1 60.0(5) . . . . ?
C9 C10 O10 Co1 -57.9(6) . . . . ?
O1 Co1 O10 C10 141.6(4) . . . . ?
N8 Co1 O10 C10 53.9(4) . . . . ?
N12 Co1 O10 C10 -40.3(4) . . . . ?
O40 Co1 O10 C10 -128.2(4) . . . . ?
C6 C1 O1 Co1 -151.6(6) . . . . ?
C2 C1 O1 Co1 31.6(9) . . . . ?
O15 Co1 O1 C1 49.9(5) . . . . ?
N8 Co1 O1 C1 -45.9(5) . . . . ?
O10 Co1 O1 C1 -126.2(5) . . . . ?
O40 Co1 O1 C1 139.2(5) . . . . ?
O10 C10 C11 N12 -50.6(7) . . . . ?
C9 C10 C11 N12 65.3(7) . . . . ?
C10 C11 N12 C13 -173.0(6) . . . . ?
C10 C11 N12 Co1 15.7(6) . . . . ?
O15 Co1 N12 C13 27.0(6) . . . . ?
N8 Co1 N12 C13 122.9(6) . . . . ?
O10 Co1 N12 C13 -157.0(6) . . . . ?
O40 Co1 N12 C13 -62.2(6) . . . . ?
O15 Co1 N12 C11 -162.4(5) . . . . ?
N8 Co1 N12 C11 -66.5(5) . . . . ?
O10 Co1 N12 C11 13.6(4) . . . . ?
O40 Co1 N12 C11 108.4(5) . . . . ?
C11 N12 C13 C14 -176.7(6) . . . . ?
Co1 N12 C13 C14 -6.9(10) . . . . ?
C11 N12 C13 C21 2.1(10) . . . . ?
Co1 N12 C13 C21 171.9(5) . . . . ?
N12 C13 C14 C19 166.6(7) . . . . ?
C21 C13 C14 C19 -12.2(10) . . . . ?
N12 C13 C14 C15 -14.1(10) . . . . ?
C21 C13 C14 C15 167.0(7) . . . . ?
C19 C14 C15 O15 -178.2(7) . . . . ?
C13 C14 C15 O15 2.5(11) . . . . ?
C19 C14 C15 C16 3.0(10) . . . . ?
C13 C14 C15 C16 -176.2(6) . . . . ?
C16 C15 O15 Co1 -153.6(5) . . . . ?
C14 C15 O15 Co1 27.7(9) . . . . ?
O1 Co1 O15 C15 142.4(5) . . . . ?
N8 Co1 O15 C15 -129.2(5) . . . . ?
N12 Co1 O15 C15 -35.7(5) . . . . ?
O40 Co1 O15 C15 52.5(5) . . . . ?
O15 C15 C16 C17 179.5(6) . . . . ?
C14 C15 C16 C17 -1.7(10) . . . . ?
C15 C16 C17 C18 0.1(11) . . . . ?
C16 C17 C18 C19 0.1(12) . . . . ?
C17 C18 C19 C14 1.4(12) . . . . ?
C15 C14 C19 C18 -3.0(11) . . . . ?
C13 C14 C19 C18 176.3(7) . . . . ?
O45 Co2 O31 C31 -49.5(5) . . . . ?
N38 Co2 O31 C31 46.8(5) . . . . ?
O40 Co2 O31 C31 127.1(5) . . . . ?
O61 Co2 O31 C31 -139.2(5) . . . . ?
Co2 O31 C31 C36 147.7(5) . . . . ?
Co2 O31 C31 C32 -34.1(9) . . . . ?
O31 C31 C32 C33 179.8(7) . . . . ?
C36 C31 C32 C33 -2.1(11) . . . . ?
O31 C31 C32 C37 -7.5(11) . . . . ?
C36 C31 C32 C37 170.7(7) . . . . ?
C31 C32 C33 C34 1.9(12) . . . . ?
C37 C32 C33 C34 -170.7(8) . . . . ?
C32 C33 C34 C35 -0.5(13) . . . . ?
C33 C34 C35 C36 -0.7(14) . . . . ?
C34 C35 C36 C31 0.5(13) . . . . ?
O31 C31 C36 C35 179.2(7) . . . . ?
C32 C31 C36 C35 1.0(11) . . . . ?
C33 C32 C37 N38 -163.5(7) . . . . ?
C31 C32 C37 N38 24.0(11) . . . . ?
C33 C32 C37 C50 20.4(11) . . . . ?
C31 C32 C37 C50 -152.1(7) . . . . ?
C32 C37 N38 C39 -158.2(7) . . . . ?
C50 C37 N38 C39 17.7(10) . . . . ?
C32 C37 N38 Co2 4.3(10) . . . . ?
C50 C37 N38 Co2 -179.7(5) . . . . ?
O45 Co2 N38 C37 53.9(6) . . . . ?
O31 Co2 N38 C37 -33.4(6) . . . . ?
N42 Co2 N38 C37 147.1(6) . . . . ?
O40 Co2 N38 C37 -127.9(6) . . . . ?
O45 Co2 N38 C39 -141.6(4) . . . . ?
O31 Co2 N38 C39 131.1(4) . . . . ?
N42 Co2 N38 C39 -48.3(4) . . . . ?
O40 Co2 N38 C39 36.6(4) . . . . ?
C37 N38 C39 C40 153.9(6) . . . . ?
Co2 N38 C39 C40 -11.2(6) . . . . ?
N38 C39 C40 O40 -32.3(7) . . . . ?
N38 C39 C40 C41 84.9(7) . . . . ?
C41 C40 O40 Co2 -60.2(6) . . . . ?
C39 C40 O40 Co2 59.7(5) . . . . ?
C41 C40 O40 Co1 99.0(6) . . . . ?
C39 C40 O40 Co1 -141.1(4) . . . . ?
O31 Co2 O40 C40 -143.7(4) . . . . ?
N38 Co2 O40 C40 -54.4(4) . . . . ?
N42 Co2 O40 C40 38.3(4) . . . . ?
O61 Co2 O40 C40 129.9(4) . . . . ?
O31 Co2 O40 Co1 62.3(4) . . . . ?
N38 Co2 O40 Co1 151.6(4) . . . . ?
N42 Co2 O40 Co1 -115.7(4) . . . . ?
O61 Co2 O40 Co1 -24.1(4) . . . . ?
O1 Co1 O40 C40 -42.9(5) . . . . ?
O15 Co1 O40 C40 46.3(5) . . . . ?
N12 Co1 O40 C40 138.2(5) . . . . ?
O10 Co1 O40 C40 -136.8(5) . . . . ?
O1 Co1 O40 Co2 107.2(4) . . . . ?
O15 Co1 O40 Co2 -163.6(4) . . . . ?
N12 Co1 O40 Co2 -71.6(4) . . . . ?
O10 Co1 O40 Co2 13.4(4) . . . . ?
O40 C40 C41 N42 53.7(7) . . . . ?
C39 C40 C41 N42 -62.4(7) . . . . ?
C40 C41 N42 C43 164.4(6) . . . . ?
C40 C41 N42 Co2 -19.4(6) . . . . ?
O45 Co2 N42 C43 -17.8(6) . . . . ?
N38 Co2 N42 C43 -114.1(6) . . . . ?
O40 Co2 N42 C43 165.7(6) . . . . ?
O61 Co2 N42 C43 71.9(6) . . . . ?
O45 Co2 N42 C41 166.4(5) . . . . ?
N38 Co2 N42 C41 70.1(5) . . . . ?
O40 Co2 N42 C41 -10.1(5) . . . . ?
O61 Co2 N42 C41 -104.0(5) . . . . ?
C41 N42 C43 C44 -173.9(7) . . . . ?
Co2 N42 C43 C44 10.6(10) . . . . ?
C41 N42 C43 C51 2.7(10) . . . . ?
Co2 N42 C43 C51 -172.8(5) . . . . ?
N42 C43 C44 C49 -179.1(7) . . . . ?
C51 C43 C44 C49 4.4(10) . . . . ?
N42 C43 C44 C45 1.6(11) . . . . ?
C51 C43 C44 C45 -174.9(7) . . . . ?
C49 C44 C45 O45 -179.5(7) . . . . ?
C43 C44 C45 O45 -0.2(11) . . . . ?
C49 C44 C45 C46 0.2(10) . . . . ?
C43 C44 C45 C46 179.5(7) . . . . ?
C46 C45 O45 Co2 167.0(5) . . . . ?
C44 C45 O45 Co2 -13.3(10) . . . . ?
O31 Co2 O45 C45 -159.6(6) . . . . ?
N38 Co2 O45 C45 110.7(6) . . . . ?
N42 Co2 O45 C45 18.4(6) . . . . ?
O61 Co2 O45 C45 -73.5(5) . . . . ?
O45 C45 C46 C47 178.5(7) . . . . ?
C44 C45 C46 C47 -1.2(11) . . . . ?
C45 C46 C47 C48 1.5(12) . . . . ?
C46 C47 C48 C49 -0.6(12) . . . . ?
C47 C48 C49 C44 -0.4(12) . . . . ?
C45 C44 C49 C48 0.6(11) . . . . ?
C43 C44 C49 C48 -178.7(7) . . . . ?
