#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014715.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_7014715
loop_
_publ_author_name
'Ferguson, Alan'
'Schmidtmann, Marc'
'Brechin, Euan K.'
'Murrie, Mark'
_publ_section_title
;
 Bis-tris propane as a new multidentate ligand for nickel- and
 cobalt-based spin clusters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              334
_journal_page_last               336
_journal_paper_doi               10.1039/c0dt01090a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C59.25 H112 Co6 N4 O29.75'
_chemical_formula_weight         1710.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.201(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3010(11)
_cell_length_b                   13.4284(7)
_cell_length_c                   42.785(2)
_cell_measurement_reflns_used    5831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.49
_cell_volume                     14991.6(12)
_computing_cell_refinement       'Bruker AXS SAINT V7.23A'
_computing_data_collection       'Bruker AXS X8 Apex2'
_computing_data_reduction        'Bruker AXS SAINT V7.23A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            44796
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 (Sheldrick, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7164
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         15306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0566
_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)+(0.0700P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                10105
_reflns_number_total             15306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01090A.TXT
_cod_data_source_block           afr1180b
_cod_original_cell_volume        14991.5(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.00572(3) 0.31361(6) 0.120224(18) 0.03045(19) Uani 1 1 d . . .
Co2 Co 0.21386(2) 0.81046(5) 0.180173(15) 0.02199(16) Uani 1 1 d . . .
Co3 Co 0.26382(2) 0.60526(5) 0.177206(15) 0.01762(15) Uani 1 1 d . . .
Co4 Co 0.21597(2) 0.68929(5) 0.115646(14) 0.01709(15) Uani 1 1 d . . .
Co5 Co 0.27298(2) 0.47831(5) 0.119611(15) 0.01785(15) Uani 1 1 d . . .
Co6 Co 0.22350(2) 0.56764(5) 0.058480(15) 0.01818(15) Uani 1 1 d . . .
O1 O 0.02028(14) 0.3085(3) 0.16885(9) 0.0373(10) Uani 1 1 d . . .
O2 O 0.07932(13) 0.2618(3) 0.11885(9) 0.0316(9) Uani 1 1 d . . .
O3 O -0.02174(13) 0.1667(3) 0.12063(9) 0.0327(9) Uani 1 1 d . . .
O4 O -0.00661(14) 0.3090(3) 0.07165(10) 0.0432(11) Uani 1 1 d . . .
O5 O -0.06568(14) 0.3649(3) 0.12450(12) 0.0501(12) Uani 1 1 d . . .
O6 O 0.03136(14) 0.4596(3) 0.11886(10) 0.0401(10) Uani 1 1 d . . .
O7 O 0.24724(14) 0.9450(3) 0.19176(8) 0.0310(9) Uani 1 1 d . . .
O8 O 0.22987(12) 0.8314(2) 0.13423(7) 0.0207(7) Uani 1 1 d . . .
O9 O 0.14401(13) 0.8693(3) 0.16608(8) 0.0307(9) Uani 1 1 d . . .
O10 O 0.19003(13) 0.7761(3) 0.22238(8) 0.0272(8) Uani 1 1 d . . .
O11 O 0.34268(12) 0.4308(2) 0.13947(8) 0.0215(7) Uani 1 1 d . . .
O12 O 0.25435(13) 0.3407(3) 0.10215(8) 0.0251(8) Uani 1 1 d . . .
O13 O 0.19826(11) 0.6563(2) 0.16069(7) 0.0190(7) Uani 1 1 d . . .
O14 O 0.27790(12) 0.7329(2) 0.19329(7) 0.0205(7) Uani 1 1 d . . .
O15 O 0.13302(16) 0.5463(3) 0.23653(10) 0.0439(11) Uani 1 1 d . . .
H15 H 0.1020 0.5611 0.2316 0.066 Uiso 1 1 calc R . .
O16 O 0.28741(11) 0.6307(2) 0.13791(7) 0.0164(7) Uani 1 1 d . . .
O17 O 0.24934(12) 0.4750(2) 0.16238(7) 0.0208(7) Uani 1 1 d . . .
O18 O 0.44087(13) 0.6015(3) 0.17509(9) 0.0308(9) Uani 1 1 d . . .
H18 H 0.4549 0.6157 0.1591 0.046 Uiso 1 1 calc R . .
O19 O 0.14320(12) 0.7172(3) 0.09279(8) 0.0239(8) Uani 1 1 d . . .
H19 H 0.147(2) 0.690(4) 0.0729(14) 0.036 Uiso 1 1 d . . .
O20 O 0.24378(11) 0.6946(2) 0.07360(7) 0.0183(7) Uani 1 1 d . . .
O21 O 0.20057(11) 0.5384(2) 0.09779(7) 0.0174(7) Uani 1 1 d . . .
O22 O 0.28722(11) 0.5133(2) 0.07542(7) 0.0194(7) Uani 1 1 d . . .
O23 O 0.15811(12) 0.6226(3) 0.04256(8) 0.0218(7) Uani 1 1 d . . .
O24 O 0.31395(13) 0.7376(3) -0.00520(9) 0.0317(9) Uani 1 1 d . . .
H24 H 0.3330 0.7784 -0.0130 0.048 Uiso 1 1 calc R . .
O25 O 0.12492(14) 0.2781(3) 0.06626(10) 0.0351(9) Uani 1 1 d . . .
H25 H 0.1079 0.2645 0.0810 0.053 Uiso 1 1 calc R . .
N1 N 0.33559(15) 0.5791(3) 0.19089(10) 0.0212(9) Uani 1 1 d . . .
H1 H 0.345(2) 0.536(4) 0.1787(13) 0.032 Uiso 1 1 d . . .
N2 N 0.22957(16) 0.5677(3) 0.21218(10) 0.0232(9) Uani 1 1 d . . .
H2 H 0.220(2) 0.622(4) 0.2200(14) 0.035 Uiso 1 1 d . . .
N3 N 0.25755(15) 0.6019(3) 0.02266(9) 0.0221(9) Uani 1 1 d . . .
H3 H 0.241(2) 0.659(4) 0.0123(13) 0.033 Uiso 1 1 d . . .
N4 N 0.19499(16) 0.4383(4) 0.04750(10) 0.0244(10) Uani 1 1 d . . .
H4 H 0.208(2) 0.403(5) 0.0598(14) 0.037 Uiso 1 1 d . . .
C1 C -0.1340(3) 0.4729(7) 0.1293(5) 0.212(10) Uani 1 1 d . . .
H1A H -0.1470 0.4198 0.1419 0.318 Uiso 1 1 calc R . .
H1B H -0.1537 0.4737 0.1083 0.318 Uiso 1 1 calc R . .
H1C H -0.1376 0.5372 0.1396 0.318 Uiso 1 1 calc R . .
C2 C -0.0780(3) 0.4542(6) 0.1264(3) 0.090(4) Uani 1 1 d . . .
C3 C -0.0461(3) 0.5365(6) 0.1263(3) 0.089(3) Uani 1 1 d . . .
H3A H -0.0609 0.5999 0.1291 0.107 Uiso 1 1 calc R . .
C4 C 0.0055(2) 0.5346(5) 0.12233(19) 0.0512(19) Uani 1 1 d . . .
C5 C 0.0326(3) 0.6344(5) 0.1231(2) 0.074(3) Uani 1 1 d . . .
H5A H 0.0630 0.6291 0.1121 0.111 Uiso 1 1 calc R . .
H5B H 0.0430 0.6540 0.1451 0.111 Uiso 1 1 calc R . .
H5C H 0.0093 0.6847 0.1127 0.111 Uiso 1 1 calc R . .
C6 C 0.0528(3) 0.2528(7) 0.21966(16) 0.063(2) Uani 1 1 d . . .
H6A H 0.0493 0.3194 0.2285 0.094 Uiso 1 1 calc R . .
H6B H 0.0843 0.2216 0.2299 0.094 Uiso 1 1 calc R . .
H6C H 0.0233 0.2119 0.2233 0.094 Uiso 1 1 calc R . .
C7 C 0.0554(2) 0.2612(5) 0.18459(14) 0.0382(14) Uani 1 1 d . . .
C8 C 0.0966(2) 0.2166(5) 0.17262(16) 0.0503(18) Uani 1 1 d . . .
H8A H 0.1200 0.1802 0.1870 0.060 Uiso 1 1 calc R . .
C9 C 0.1065(2) 0.2202(5) 0.14158(15) 0.0430(16) Uani 1 1 d . . .
C10 C 0.1544(3) 0.1716(7) 0.1337(2) 0.081(3) Uani 1 1 d . . .
H10A H 0.1757 0.2210 0.1246 0.122 Uiso 1 1 calc R . .
H10B H 0.1454 0.1180 0.1184 0.122 Uiso 1 1 calc R . .
H10C H 0.1734 0.1438 0.1529 0.122 Uiso 1 1 calc R . .
C11 C -0.0437(2) 0.0044(4) 0.10344(15) 0.0390(15) Uani 1 1 d . . .
H11A H -0.0704 0.0032 0.1175 0.058 Uiso 1 1 calc R . .
H11B H -0.0131 -0.0300 0.1135 0.058 Uiso 1 1 calc R . .
H11C H -0.0564 -0.0291 0.0836 0.058 Uiso 1 1 calc R . .
C12 C -0.03045(18) 0.1106(5) 0.09677(14) 0.0327(13) Uani 1 1 d . . .
C13 C -0.0288(2) 0.1395(5) 0.06564(15) 0.0409(15) Uani 1 1 d . . .
H13A H -0.0359 0.0891 0.0501 0.049 Uiso 1 1 calc R . .
C14 C -0.0180(2) 0.2340(6) 0.05474(15) 0.0437(16) Uani 1 1 d . . .
C15 C -0.0198(2) 0.2486(6) 0.01976(15) 0.059(2) Uani 1 1 d . . .
H15A H -0.0418 0.3056 0.0132 0.088 Uiso 1 1 calc R . .
H15B H -0.0337 0.1886 0.0088 0.088 Uiso 1 1 calc R . .
H15C H 0.0149 0.2612 0.0146 0.088 Uiso 1 1 calc R . .
C16 C 0.0619(2) 0.9358(6) 0.16641(16) 0.0525(19) Uani 1 1 d . . .
H16A H 0.0719 0.9956 0.1555 0.079 Uiso 1 1 calc R . .
H16B H 0.0389 0.9544 0.1817 0.079 Uiso 1 1 calc R . .
H16C H 0.0444 0.8893 0.1510 0.079 Uiso 1 1 calc R . .
C17 C 0.1090(2) 0.8868(4) 0.18324(13) 0.0335(13) Uani 1 1 d . . .
C18 C 0.1105(2) 0.8602(5) 0.21481(13) 0.0379(14) Uani 1 1 d . . .
H18A H 0.0828 0.8813 0.2254 0.045 Uiso 1 1 calc R . .
C19 C 0.1490(2) 0.8057(4) 0.23208(13) 0.0307(12) Uani 1 1 d . . .
C20 C 0.1422(2) 0.7759(5) 0.26553(13) 0.0376(14) Uani 1 1 d . . .
H20A H 0.1718 0.7989 0.2800 0.056 Uiso 1 1 calc R . .
H20B H 0.1397 0.7032 0.2668 0.056 Uiso 1 1 calc R . .
H20C H 0.1109 0.8062 0.2714 0.056 Uiso 1 1 calc R . .
C21 C 0.23015(19) 0.9268(4) 0.08683(11) 0.0240(11) Uani 1 1 d . . .
H21A H 0.2148 0.8658 0.0773 0.036 Uiso 1 1 calc R . .
H21B H 0.2641 0.9365 0.0801 0.036 Uiso 1 1 calc R . .
H21C H 0.2082 0.9838 0.0800 0.036 Uiso 1 1 calc R . .
C22 C 0.23526(17) 0.9181(4) 0.12214(11) 0.0206(11) Uani 1 1 d . . .
C23 C 0.24718(18) 1.0037(4) 0.13957(12) 0.0227(11) Uani 1 1 d . . .
H23A H 0.2500 1.0634 0.1280 0.027 Uiso 1 1 calc R . .
C24 C 0.25560(19) 1.0116(4) 0.17250(13) 0.0276(12) Uani 1 1 d . . .
C25 C 0.2765(2) 1.1082(4) 0.18653(14) 0.0423(15) Uani 1 1 d . . .
H25A H 0.3057 1.0946 0.2025 0.063 Uiso 1 1 calc R . .
H25B H 0.2497 1.1428 0.1963 0.063 Uiso 1 1 calc R . .
H25C H 0.2877 1.1501 0.1699 0.063 Uiso 1 1 calc R . .
C26 C 0.4114(2) 0.3212(4) 0.15420(13) 0.0353(13) Uani 1 1 d . . .
H26A H 0.4229 0.3782 0.1675 0.053 Uiso 1 1 calc R . .
H26B H 0.4363 0.3078 0.1395 0.053 Uiso 1 1 calc R . .
H26C H 0.4083 0.2625 0.1675 0.053 Uiso 1 1 calc R . .
C27 C 0.36026(19) 0.3443(4) 0.13600(12) 0.0251(11) Uani 1 1 d . . .
C28 C 0.3360(2) 0.2703(4) 0.11612(13) 0.0309(13) Uani 1 1 d . . .
H28A H 0.3552 0.2114 0.1138 0.037 Uiso 1 1 calc R . .
C29 C 0.2878(2) 0.2739(4) 0.09968(12) 0.0263(12) Uani 1 1 d . . .
C30 C 0.2713(2) 0.1933(4) 0.07578(14) 0.0387(14) Uani 1 1 d . . .
H30A H 0.2358 0.1738 0.0776 0.058 Uiso 1 1 calc R . .
H30B H 0.2938 0.1353 0.0798 0.058 Uiso 1 1 calc R . .
H30C H 0.2735 0.2186 0.0545 0.058 Uiso 1 1 calc R . .
C31 C 0.14267(18) 0.4544(4) 0.05735(11) 0.0244(11) Uani 1 1 d . . .
C32 C 0.12108(18) 0.5449(4) 0.03929(12) 0.0279(12) Uani 1 1 d . . .
H32A H 0.1123 0.5279 0.0167 0.033 Uiso 1 1 calc R . .
H32B H 0.0894 0.5672 0.0475 0.033 Uiso 1 1 calc R . .
C33 C 0.15499(17) 0.4789(4) 0.09280(11) 0.0223(11) Uani 1 1 d . . .
H33A H 0.1260 0.5155 0.1001 0.027 Uiso 1 1 calc R . .
H33B H 0.1601 0.4164 0.1051 0.027 Uiso 1 1 calc R . .
C34 C 0.1062(2) 0.3673(4) 0.05143(13) 0.0320(13) Uani 1 1 d . . .
H34A H 0.0733 0.3848 0.0591 0.038 Uiso 1 1 calc R . .
H34B H 0.0992 0.3557 0.0284 0.038 Uiso 1 1 calc R . .
C35 C 0.1993(2) 0.3988(4) 0.01582(13) 0.0336(13) Uani 1 1 d . . .
H35A H 0.1749 0.4338 0.0000 0.040 Uiso 0.75 1 calc PR . .
H35B H 0.1907 0.3270 0.0150 0.040 Uiso 0.75 1 calc PR . .
C36A C 0.2539(3) 0.4141(5) 0.00832(16) 0.0266(16) Uani 0.75 1 d P . .
H36A H 0.2603 0.3688 -0.0090 0.032 Uiso 0.75 1 calc PR . .
H36B H 0.2783 0.3969 0.0271 0.032 Uiso 0.75 1 calc PR . .
C36B C 0.2101(7) 0.4897(14) -0.0103(5) 0.021(4) Uiso 0.25 1 d P . .
C37 C 0.26308(19) 0.5236(4) -0.00146(12) 0.0258(11) Uani 1 1 d . . .
H37A H 0.2981 0.5283 -0.0075 0.031 Uiso 0.75 1 calc PR . .
H37B H 0.2388 0.5390 -0.0204 0.031 Uiso 0.75 1 calc PR . .
C38 C 0.30626(17) 0.6425(4) 0.04056(11) 0.0195(10) Uani 1 1 d . . .
C39 C 0.32813(17) 0.5575(4) 0.06191(11) 0.0206(10) Uani 1 1 d . . .
H39A H 0.3447 0.5076 0.0495 0.025 Uiso 1 1 calc R . .
H39B H 0.3541 0.5835 0.0787 0.025 Uiso 1 1 calc R . .
C40 C 0.28792(17) 0.7264(4) 0.06090(11) 0.0196(10) Uani 1 1 d . . .
H40A H 0.3153 0.7433 0.0781 0.024 Uiso 1 1 calc R . .
H40B H 0.2800 0.7867 0.0479 0.024 Uiso 1 1 calc R . .
C41 C 0.34311(18) 0.6826(4) 0.01895(11) 0.0237(11) Uani 1 1 d . . .
H41A H 0.3691 0.7260 0.0309 0.028 Uiso 1 1 calc R . .
H41B H 0.3610 0.6269 0.0098 0.028 Uiso 1 1 calc R . .
C42 C 0.35668(18) 0.6743(4) 0.17875(11) 0.0216(11) Uani 1 1 d . . .
C43 C 0.33764(17) 0.6723(4) 0.14329(11) 0.0223(11) Uani 1 1 d . . .
H43A H 0.3372 0.7408 0.1348 0.027 Uiso 1 1 calc R . .
H43B H 0.3613 0.6320 0.1322 0.027 Uiso 1 1 calc R . .
C44 C 0.32996(18) 0.7572(4) 0.19473(13) 0.0257(11) Uani 1 1 d . . .
H44A H 0.3453 0.7640 0.2170 0.031 Uiso 1 1 calc R . .
H44B H 0.3340 0.8213 0.1839 0.031 Uiso 1 1 calc R . .
C45 C 0.41447(18) 0.6858(4) 0.18458(12) 0.0264(12) Uani 1 1 d . . .
H45A H 0.4246 0.7449 0.1730 0.032 Uiso 1 1 calc R . .
H45B H 0.4249 0.6977 0.2073 0.032 Uiso 1 1 calc R . .
C46 C 0.35161(19) 0.5539(4) 0.22486(12) 0.0290(12) Uani 1 1 d . . .
H46A H 0.3817 0.5954 0.2327 0.035 Uiso 1 1 calc R . .
H46B H 0.3627 0.4834 0.2262 0.035 Uiso 1 1 calc R . .
C47 C 0.31084(19) 0.5686(5) 0.24665(12) 0.0310(13) Uani 1 1 d . . .
H47A H 0.3027 0.6404 0.2475 0.037 Uiso 1 1 calc R . .
H47B H 0.3250 0.5476 0.2682 0.037 Uiso 1 1 calc R . .
C48 C 0.26109(19) 0.5111(4) 0.23688(12) 0.0270(12) Uani 1 1 d . . .
H48A H 0.2690 0.4445 0.2288 0.032 Uiso 1 1 calc R . .
H48B H 0.2422 0.5021 0.2553 0.032 Uiso 1 1 calc R . .
C49 C 0.18414(18) 0.5158(4) 0.19412(12) 0.0238(11) Uani 1 1 d . . .
C50 C 0.15922(18) 0.5967(4) 0.17202(11) 0.0216(11) Uani 1 1 d . . .
H50A H 0.1377 0.5655 0.1540 0.026 Uiso 1 1 calc R . .
H50B H 0.1370 0.6393 0.1835 0.026 Uiso 1 1 calc R . .
C51 C 0.20639(19) 0.4342(4) 0.17505(12) 0.0255(11) Uani 1 1 d . . .
H51A H 0.2171 0.3766 0.1887 0.031 Uiso 1 1 calc R . .
H51B H 0.1803 0.4113 0.1578 0.031 Uiso 1 1 calc R . .
C52 C 0.1473(2) 0.4734(4) 0.21556(13) 0.0305(13) Uani 1 1 d . . .
H52A H 0.1163 0.4479 0.2025 0.037 Uiso 1 1 calc R . .
H52B H 0.1639 0.4169 0.2277 0.037 Uiso 1 1 calc R . .
C53 C 0.1149(2) 0.8092(5) 0.08892(15) 0.0428(15) Uani 1 1 d . . .
H53A H 0.0784 0.7946 0.0832 0.064 Uiso 1 1 calc R . .
H53B H 0.1274 0.8488 0.0722 0.064 Uiso 1 1 calc R . .
H53C H 0.1196 0.8467 0.1087 0.064 Uiso 1 1 calc R . .
C54 C 0.0961(4) 0.0493(7) 0.0339(2) 0.082(3) Uiso 1 1 d . . .
O26 O 0.1433(2) 0.1077(5) 0.03614(15) 0.0878(18) Uiso 1 1 d . . .
C55 C 0.0054(6) 0.6982(12) 0.2106(4) 0.165(6) Uiso 1 1 d . . .
O27 O 0.0400(3) 0.6071(7) 0.2111(2) 0.143(3) Uiso 1 1 d . . .
C56 C -0.0657(5) 0.4603(11) 0.2091(3) 0.138(5) Uiso 1 1 d . . .
O28 O -0.0124(4) 0.4511(9) 0.2061(3) 0.189(4) Uiso 1 1 d . . .
C57 C 0.5000 0.4934(8) 0.2500 0.052(2) Uiso 1 2 d S . .
O29 O 0.4685(3) 0.4519(6) 0.21983(19) 0.0385(19) Uiso 0.50 1 d P . .
C58 C -0.0675(7) 0.6855(14) 0.0450(4) 0.074(5) Uiso 0.50 1 d P A 1
C59 C -0.0895(9) 0.7710(18) 0.0413(5) 0.089(7) Uiso 0.50 1 d P A 1
C60 C -0.0748(6) 0.5110(13) 0.0495(4) 0.064(4) Uiso 0.50 1 d P A 1
C61 C -0.1196(3) 0.4435(6) 0.04965(18) 0.0490(19) Uiso 0.50 1 d P A 1
O30 O -0.1013(4) 0.6120(8) 0.0428(3) 0.072(3) Uiso 0.50 1 d P A 1
C62 C -0.0629(7) 0.4608(16) 0.0401(5) 0.081(5) Uiso 0.50 1 d P B 2
O31 O -0.0244(6) 0.5264(12) 0.0286(4) 0.038(4) Uiso 0.25 1 d P B 2
O32 O -0.1196(3) 0.4435(6) 0.04965(18) 0.0490(19) Uiso 0.25 1 d P B 2
C63 C -0.1616(12) 0.823(2) 0.0198(7) 0.059(8) Uiso 0.25 1 d P C 2
O33 O -0.1124(11) 0.792(2) 0.0358(7) 0.086(9) Uiso 0.25 1 d P C 2
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
O5 Co1 O4 94.05(18) . . ?
O5 Co1 O2 176.47(18) . . ?
O4 Co1 O2 89.47(15) . . ?
O5 Co1 O1 88.71(18) . . ?
O4 Co1 O1 176.03(18) . . ?
O2 Co1 O1 87.78(15) . . ?
O5 Co1 O6 89.41(16) . . ?
O4 Co1 O6 90.61(18) . . ?
O2 Co1 O6 90.46(15) . . ?
O1 Co1 O6 92.28(17) . . ?
O5 Co1 O3 89.71(16) . . ?
O4 Co1 O3 88.25(17) . . ?
O2 Co1 O3 90.48(15) . . ?
O1 Co1 O3 88.90(16) . . ?
O6 Co1 O3 178.51(16) . . ?
O14 Co2 O9 171.61(15) . . ?
O14 Co2 O10 88.57(13) . . ?
O9 Co2 O10 89.08(14) . . ?
O14 Co2 O7 94.09(14) . . ?
O9 Co2 O7 94.23(15) . . ?
O10 Co2 O7 98.97(15) . . ?
O14 Co2 O8 94.16(13) . . ?
O9 Co2 O8 87.10(13) . . ?
O10 Co2 O8 171.64(14) . . ?
O7 Co2 O8 88.73(14) . . ?
O14 Co2 O13 74.50(12) . . ?
O9 Co2 O13 97.61(14) . . ?
O10 Co2 O13 93.32(13) . . ?
O7 Co2 O13 163.06(13) . . ?
O8 Co2 O13 79.83(12) . . ?
O14 Co3 O17 178.03(14) . . ?
O14 Co3 O16 95.13(14) . . ?
O17 Co3 O16 86.78(14) . . ?
O14 Co3 O13 86.28(14) . . ?
O17 Co3 O13 94.22(14) . . ?
O16 Co3 O13 89.29(13) . . ?
O14 Co3 N2 92.55(17) . . ?
O17 Co3 N2 85.62(17) . . ?
O16 Co3 N2 169.30(16) . . ?
O13 Co3 N2 83.79(16) . . ?
O14 Co3 N1 85.10(17) . . ?
O17 Co3 N1 94.67(17) . . ?
O16 Co3 N1 83.44(15) . . ?
O13 Co3 N1 168.17(16) . . ?
N2 Co3 N1 104.66(17) . . ?
O14 Co3 Co4 91.17(10) . . ?
O17 Co3 Co4 90.50(10) . . ?
O16 Co3 Co4 45.54(9) . . ?
O13 Co3 Co4 43.75(9) . . ?
N2 Co3 Co4 126.98(13) . . ?
N1 Co3 Co4 128.35(12) . . ?
O20 Co4 O19 89.40(13) . . ?
O20 Co4 O8 103.95(13) . . ?
O19 Co4 O8 97.01(14) . . ?
O20 Co4 O13 167.10(13) . . ?
O19 Co4 O13 100.05(13) . . ?
O8 Co4 O13 83.73(13) . . ?
O20 Co4 O16 90.78(12) . . ?
O19 Co4 O16 168.94(13) . . ?
O8 Co4 O16 93.68(12) . . ?
O13 Co4 O16 78.26(12) . . ?
O20 Co4 O21 78.10(12) . . ?
O19 Co4 O21 83.27(13) . . ?
O8 Co4 O21 177.92(13) . . ?
O13 Co4 O21 94.19(12) . . ?
O16 Co4 O21 85.94(12) . . ?
O20 Co4 Co6 38.66(9) . . ?
O19 Co4 Co6 82.16(10) . . ?
O8 Co4 Co6 142.41(9) . . ?
O13 Co4 Co6 133.62(10) . . ?
O16 Co4 Co6 91.09(8) . . ?
O21 Co4 Co6 39.66(8) . . ?
O20 Co4 Co3 129.46(9) . . ?
O19 Co4 Co3 138.17(10) . . ?
O8 Co4 Co3 88.58(9) . . ?
O13 Co4 Co3 39.21(8) . . ?
O16 Co4 Co3 39.05(8) . . ?
O21 Co4 Co3 89.84(8) . . ?
Co6 Co4 Co3 116.96(3) . . ?
O17 Co5 O11 88.74(13) . . ?
O17 Co5 O22 166.01(13) . . ?
O11 Co5 O22 101.60(13) . . ?
O17 Co5 O12 103.15(14) . . ?
O11 Co5 O12 91.81(14) . . ?
O22 Co5 O12 86.10(13) . . ?
O17 Co5 O21 92.59(12) . . ?
O11 Co5 O21 176.29(13) . . ?
O22 Co5 O21 76.54(12) . . ?
O12 Co5 O21 91.27(13) . . ?
O17 Co5 O16 75.88(12) . . ?
O11 Co5 O16 92.12(12) . . ?
O22 Co5 O16 94.16(12) . . ?
O12 Co5 O16 175.93(13) . . ?
O21 Co5 O16 84.85(12) . . ?
O20 Co6 O22 91.07(14) . . ?
O20 Co6 O21 89.44(13) . . ?
O22 Co6 O21 86.86(13) . . ?
O20 Co6 O23 88.63(14) . . ?
O22 Co6 O23 178.22(14) . . ?
O21 Co6 O23 91.38(13) . . ?
O20 Co6 N3 85.25(16) . . ?
O22 Co6 N3 85.33(16) . . ?
O21 Co6 N3 170.47(15) . . ?
O23 Co6 N3 96.39(16) . . ?
O20 Co6 N4 171.14(16) . . ?
O22 Co6 N4 92.55(16) . . ?
O21 Co6 N4 82.68(16) . . ?
O23 Co6 N4 87.50(16) . . ?
N3 Co6 N4 103.10(18) . . ?
O20 Co6 Co4 42.40(9) . . ?
O22 Co6 Co4 92.54(10) . . ?
O21 Co6 Co4 47.31(10) . . ?
O23 Co6 Co4 86.06(10) . . ?
N3 Co6 Co4 127.62(13) . . ?
N4 Co6 Co4 129.27(13) . . ?
C7 O1 Co1 126.3(4) . . ?
C9 O2 Co1 124.7(4) . . ?
C12 O3 Co1 125.4(4) . . ?
C14 O4 Co1 126.9(4) . . ?
C2 O5 Co1 125.7(4) . . ?
C4 O6 Co1 125.5(4) . . ?
C24 O7 Co2 125.2(3) . . ?
C22 O8 Co2 123.1(3) . . ?
C22 O8 Co4 134.2(3) . . ?
Co2 O8 Co4 100.96(14) . . ?
C17 O9 Co2 126.7(4) . . ?
C19 O10 Co2 126.0(3) . . ?
C27 O11 Co5 124.4(3) . . ?
C29 O12 Co5 122.4(3) . . ?
C50 O13 Co3 109.1(3) . . ?
C50 O13 Co4 133.1(3) . . ?
Co3 O13 Co4 97.04(13) . . ?
C50 O13 Co2 119.5(3) . . ?
Co3 O13 Co2 94.53(13) . . ?
Co4 O13 Co2 95.47(13) . . ?
C44 O14 Co3 112.2(3) . . ?
C44 O14 Co2 132.4(3) . . ?
Co3 O14 Co2 104.69(15) . . ?
C52 O15 H15 109.5 . . ?
C43 O16 Co3 109.1(3) . . ?
C43 O16 Co4 132.1(3) . . ?
Co3 O16 Co4 95.41(13) . . ?
C43 O16 Co5 122.3(3) . . ?
Co3 O16 Co5 94.96(13) . . ?
Co4 O16 Co5 94.60(12) . . ?
C51 O17 Co3 111.5(3) . . ?
C51 O17 Co5 135.1(3) . . ?
Co3 O17 Co5 102.36(15) . . ?
C45 O18 H18 109.5 . . ?
C53 O19 Co4 130.0(3) . . ?
C53 O19 H19 110(3) . . ?
Co4 O19 H19 100(3) . . ?
C40 O20 Co6 110.8(3) . . ?
C40 O20 Co4 139.5(3) . . ?
Co6 O20 Co4 98.94(14) . . ?
C33 O21 Co6 109.6(3) . . ?
C33 O21 Co5 121.9(3) . . ?
Co6 O21 Co5 95.69(13) . . ?
C33 O21 Co4 133.1(3) . . ?
Co6 O21 Co4 93.03(13) . . ?
Co5 O21 Co4 94.61(12) . . ?
C39 O22 Co6 111.4(3) . . ?
C39 O22 Co5 135.8(3) . . ?
Co6 O22 Co5 100.87(14) . . ?
C32 O23 Co6 109.0(3) . . ?
C41 O24 H24 109.5 . . ?
C34 O25 H25 109.5 . . ?
C46 N1 C42 116.9(4) . . ?
C46 N1 Co3 118.6(3) . . ?
C42 N1 Co3 97.4(3) . . ?
C46 N1 H1 112(4) . . ?
C42 N1 H1 103(4) . . ?
Co3 N1 H1 107(4) . . ?
C48 N2 C49 117.9(4) . . ?
C48 N2 Co3 114.9(3) . . ?
C49 N2 Co3 98.1(3) . . ?
C48 N2 H2 109(4) . . ?
C49 N2 H2 110(4) . . ?
Co3 N2 H2 106(4) . . ?
C37 N3 C38 117.1(4) . . ?
C37 N3 Co6 118.5(3) . . ?
C38 N3 Co6 97.6(3) . . ?
C37 N3 H3 109(3) . . ?
C38 N3 H3 104(3) . . ?
Co6 N3 H3 109(3) . . ?
C35 N4 C31 119.2(4) . . ?
C35 N4 Co6 118.5(3) . . ?
C31 N4 Co6 98.2(3) . . ?
C35 N4 H4 110(5) . . ?
C31 N4 H4 104(5) . . ?
Co6 N4 H4 105(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O5 C2 C3 127.0(6) . . ?
O5 C2 C1 115.4(7) . . ?
C3 C2 C1 117.6(7) . . ?
C4 C3 C2 125.9(7) . . ?
C4 C3 H3A 117.0 . . ?
C2 C3 H3A 117.0 . . ?
O6 C4 C3 126.3(6) . . ?
O6 C4 C5 117.3(5) . . ?
C3 C4 C5 116.4(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C8 125.4(6) . . ?
O1 C7 C6 116.8(6) . . ?
C8 C7 C6 117.8(6) . . ?
C9 C8 C7 125.9(6) . . ?
C9 C8 H8A 117.0 . . ?
C7 C8 H8A 117.0 . . ?
O2 C9 C8 126.7(5) . . ?
O2 C9 C10 115.5(6) . . ?
C8 C9 C10 117.8(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C13 125.6(6) . . ?
O3 C12 C11 115.7(5) . . ?
C13 C12 C11 118.7(6) . . ?
C12 C13 C14 127.2(6) . . ?
C12 C13 H13A 116.4 . . ?
C14 C13 H13A 116.4 . . ?
O4 C14 C13 125.6(6) . . ?
O4 C14 C15 116.4(6) . . ?
C13 C14 C15 118.0(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O9 C17 C18 125.4(5) . . ?
O9 C17 C16 114.7(5) . . ?
C18 C17 C16 119.9(5) . . ?
C19 C18 C17 125.7(5) . . ?
C19 C18 H18A 117.2 . . ?
C17 C18 H18A 117.2 . . ?
O10 C19 C18 125.9(5) . . ?
O10 C19 C20 115.5(5) . . ?
C18 C19 C20 118.6(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8 C22 C23 124.2(5) . . ?
O8 C22 C21 118.2(4) . . ?
C23 C22 C21 117.6(5) . . ?
C22 C23 C24 126.9(5) . . ?
C22 C23 H23A 116.5 . . ?
C24 C23 H23A 116.5 . . ?
O7 C24 C23 126.0(5) . . ?
O7 C24 C25 116.0(5) . . ?
C23 C24 C25 118.1(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O11 C27 C28 125.0(5) . . ?
O11 C27 C26 116.5(5) . . ?
C28 C27 C26 118.4(5) . . ?
C29 C28 C27 127.2(5) . . ?
C29 C28 H28A 116.4 . . ?
C27 C28 H28A 116.4 . . ?
O12 C29 C28 126.0(5) . . ?
O12 C29 C30 114.6(5) . . ?
C28 C29 C30 119.4(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C32 105.7(4) . . ?
N4 C31 C34 115.1(4) . . ?
C32 C31 C34 110.2(4) . . ?
N4 C31 C33 102.6(4) . . ?
C32 C31 C33 110.5(4) . . ?
C34 C31 C33 112.2(4) . . ?
O23 C32 C31 109.3(4) . . ?
O23 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
O23 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
O21 C33 C31 109.4(4) . . ?
O21 C33 H33A 109.8 . . ?
C31 C33 H33A 109.8 . . ?
O21 C33 H33B 109.8 . . ?
C31 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O25 C34 C31 113.7(4) . . ?
O25 C34 H34A 108.8 . . ?
C31 C34 H34A 108.8 . . ?
O25 C34 H34B 108.8 . . ?
C31 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
N4 C35 C36A 109.2(4) . . ?
N4 C35 H35A 109.8 . . ?
C36A C35 H35A 109.8 . . ?
N4 C35 H35B 109.8 . . ?
C36A C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36A C37 111.5(5) . . ?
C35 C36A H36A 109.3 . . ?
C37 C36A H36A 109.3 . . ?
C35 C36A H36B 109.3 . . ?
C37 C36A H36B 109.3 . . ?
H36A C36A H36B 108.0 . . ?
N3 C37 C36A 116.6(4) . . ?
N3 C37 H37A 108.1 . . ?
C36A C37 H37A 108.1 . . ?
N3 C37 H37B 108.1 . . ?
C36A C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
N3 C38 C41 112.6(4) . . ?
N3 C38 C39 105.4(4) . . ?
C41 C38 C39 114.0(4) . . ?
N3 C38 C40 104.2(4) . . ?
C41 C38 C40 110.8(4) . . ?
C39 C38 C40 109.3(4) . . ?
O22 C39 C38 108.0(4) . . ?
O22 C39 H39A 110.1 . . ?
C38 C39 H39A 110.1 . . ?
O22 C39 H39B 110.1 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O20 C40 C38 109.2(4) . . ?
O20 C40 H40A 109.8 . . ?
C38 C40 H40A 109.8 . . ?
O20 C40 H40B 109.8 . . ?
C38 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O24 C41 C38 107.5(4) . . ?
O24 C41 H41A 110.2 . . ?
C38 C41 H41A 110.2 . . ?
O24 C41 H41B 110.2 . . ?
C38 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
N1 C42 C45 115.7(4) . . ?
N1 C42 C44 104.7(4) . . ?
C45 C42 C44 111.1(4) . . ?
N1 C42 C43 103.7(4) . . ?
C45 C42 C43 111.1(4) . . ?
C44 C42 C43 110.1(4) . . ?
O16 C43 C42 110.3(4) . . ?
O16 C43 H43A 109.6 . . ?
C42 C43 H43A 109.6 . . ?
O16 C43 H43B 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
O14 C44 C42 108.3(4) . . ?
O14 C44 H44A 110.0 . . ?
C42 C44 H44A 110.0 . . ?
O14 C44 H44B 110.0 . . ?
C42 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O18 C45 C42 112.9(4) . . ?
O18 C45 H45A 109.0 . . ?
C42 C45 H45A 109.0 . . ?
O18 C45 H45B 109.0 . . ?
C42 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
N1 C46 C47 115.5(4) . . ?
N1 C46 H46A 108.4 . . ?
C47 C46 H46A 108.4 . . ?
N1 C46 H46B 108.4 . . ?
C47 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C46 C47 C48 114.3(5) . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
N2 C48 C47 108.7(4) . . ?
N2 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
N2 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
N2 C49 C52 112.7(4) . . ?
N2 C49 C51 105.9(4) . . ?
C52 C49 C51 111.7(4) . . ?
N2 C49 C50 103.7(4) . . ?
C52 C49 C50 112.4(4) . . ?
C51 C49 C50 110.0(4) . . ?
O13 C50 C49 109.6(4) . . ?
O13 C50 H50A 109.8 . . ?
C49 C50 H50A 109.8 . . ?
O13 C50 H50B 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
O17 C51 C49 107.7(4) . . ?
O17 C51 H51A 110.2 . . ?
C49 C51 H51A 110.2 . . ?
O17 C51 H51B 110.2 . . ?
C49 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
O15 C52 C49 111.4(5) . . ?
O15 C52 H52A 109.4 . . ?
C49 C52 H52A 109.4 . . ?
O15 C52 H52B 109.4 . . ?
C49 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
O19 C53 H53A 109.5 . . ?
O19 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O19 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O29 C57 O29 137.8(9) . 2_655 ?
C59 C58 O30 111.6(18) . . ?
C61 C60 O30 101.4(11) . . ?
C58 O30 C60 111.1(13) . . ?
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 O5 2.030(4) . ?
Co1 O4 2.064(4) . ?
Co1 O2 2.065(3) . ?
Co1 O1 2.069(4) . ?
Co1 O6 2.076(4) . ?
Co1 O3 2.102(4) . ?
Co2 O14 2.000(3) . ?
Co2 O9 2.021(3) . ?
Co2 O10 2.037(3) . ?
Co2 O7 2.043(4) . ?
Co2 O8 2.080(3) . ?
Co2 O13 2.250(3) . ?
Co3 O14 1.867(3) . ?
Co3 O17 1.883(3) . ?
Co3 O16 1.895(3) . ?
Co3 O13 1.907(3) . ?
Co3 N2 1.908(4) . ?
Co3 N1 1.937(4) . ?
Co3 Co4 2.9939(9) . ?
Co4 O20 2.026(3) . ?
Co4 O19 2.071(3) . ?
Co4 O8 2.082(3) . ?
Co4 O13 2.086(3) . ?
Co4 O16 2.146(3) . ?
Co4 O21 2.185(3) . ?
Co4 Co6 2.9683(9) . ?
Co5 O17 2.006(3) . ?
Co5 O11 2.025(3) . ?
Co5 O22 2.028(3) . ?
Co5 O12 2.031(3) . ?
Co5 O21 2.169(3) . ?
Co5 O16 2.207(3) . ?
Co6 O20 1.877(3) . ?
Co6 O22 1.887(3) . ?
Co6 O21 1.897(3) . ?
Co6 O23 1.917(3) . ?
Co6 N3 1.925(4) . ?
Co6 N4 1.927(5) . ?
O1 C7 1.247(7) . ?
O2 C9 1.262(7) . ?
O3 C12 1.266(7) . ?
O4 C14 1.254(8) . ?
O5 C2 1.248(9) . ?
O6 C4 1.235(7) . ?
O7 C24 1.254(6) . ?
O8 C22 1.289(6) . ?
O9 C17 1.269(6) . ?
O10 C19 1.268(6) . ?
O11 C27 1.265(6) . ?
O12 C29 1.270(6) . ?
O13 C50 1.433(5) . ?
O14 C44 1.402(5) . ?
O15 C52 1.410(7) . ?
O15 H15 0.8400 . ?
O16 C43 1.426(5) . ?
O17 C51 1.422(5) . ?
O18 C45 1.414(6) . ?
O18 H18 0.8400 . ?
O19 C53 1.441(7) . ?
O19 H19 0.94(6) . ?
O20 C40 1.408(5) . ?
O21 C33 1.435(5) . ?
O22 C39 1.414(5) . ?
O23 C32 1.423(6) . ?
O24 C41 1.415(6) . ?
O24 H24 0.8400 . ?
O25 C34 1.414(7) . ?
O25 H25 0.8400 . ?
N1 C46 1.500(6) . ?
N1 C42 1.511(6) . ?
N1 H1 0.84(6) . ?
N2 C48 1.471(6) . ?
N2 C49 1.510(6) . ?
N2 H2 0.85(6) . ?
N3 C37 1.492(6) . ?
N3 C38 1.510(6) . ?
N3 H3 0.96(6) . ?
N4 C35 1.473(7) . ?
N4 C31 1.504(6) . ?
N4 H4 0.75(6) . ?
C1 C2 1.514(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.388(10) . ?
C3 C4 1.388(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.517(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.515(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.390(9) . ?
C8 C9 1.386(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.494(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.504(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.393(8) . ?
C13 C14 1.394(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.504(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.504(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(8) . ?
C18 C19 1.384(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.518(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.505(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.384(7) . ?
C23 C24 1.403(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.504(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.499(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.408(8) . ?
C28 C29 1.371(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.515(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.512(7) . ?
C31 C34 1.514(7) . ?
C31 C33 1.546(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36A 1.524(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36A C37 1.557(9) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C41 1.519(6) . ?
C38 C39 1.528(7) . ?
C38 C40 1.537(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C45 1.517(6) . ?
C42 C44 1.524(7) . ?
C42 C43 1.537(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.519(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.531(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C52 1.525(7) . ?
C49 C51 1.526(7) . ?
C49 C50 1.533(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 O26 1.460(10) . ?
C55 O27 1.524(16) . ?
C56 O28 1.427(15) . ?
C57 O29 1.548(9) . ?
C57 O29 1.548(9) 2_655 ?
C58 C59 1.29(3) . ?
C58 O30 1.324(19) . ?
C60 C61 1.486(17) . ?
C60 O30 1.54(2) . ?
C62 O31 1.47(2) . ?
C63 O33 1.45(4) . ?
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
O19 H19 O23 0.94(6) 1.64(6) 2.568(5) 168(5) .
