#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180364 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/33/7203335.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_7203335
loop_
_publ_author_name
'Guillem Aromí'
'Helen Stoeckli-Evans'
'Simon J. Teat'
'Joan Cano'
'Joan Ribas'
_publ_section_title
;
 Di- and trinuclear Co<small>II</small> complexes of a
 bis-β-diketone ligand with variable conformation: structure and
 magnetic studies
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2635
_journal_paper_doi               10.1039/b602831d
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C75 H54 Co3 O15'
_chemical_formula_weight         1371.97
_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                110.075(9)
_cell_angle_beta                 106.062(9)
_cell_angle_gamma                106.923(7)
_cell_formula_units_Z            2
_cell_length_a                   14.979(4)
_cell_length_b                   15.001(4)
_cell_length_c                   16.832(8)
_cell_measurement_reflns_used    5230
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      3.06
_cell_volume                     3085.7(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6897
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24618
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.877
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.735
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         11869
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.723
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3631
_refine_ls_wR_factor_ref         0.3908
_reflns_number_gt                9942
_reflns_number_total             11869
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b602831d.txt
_cod_data_source_block           ga102
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203335
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 0.76106(9) 0.75278(9) 0.42901(8) 0.0270(3) Uani 1 1 d . . .
Co2 Co 0.77706(9) 0.59875(9) 0.28506(8) 0.0249(3) Uani 0.95 1 d P . .
Co2' Co 0.7887(17) 0.4816(18) 0.1775(14) 0.022(4) Uiso 0.05 1 d P . .
Co3 Co 0.80562(9) 0.33176(9) 0.03788(8) 0.0256(3) Uani 1 1 d . . .
O1 O 0.6785(5) 0.8331(5) 0.4026(5) 0.0347(15) Uani 1 1 d . A .
O2 O 0.6559(5) 0.6301(5) 0.2994(4) 0.0294(13) Uani 1 1 d . A .
O3 O 0.6848(5) 0.5303(5) 0.1430(4) 0.0292(13) Uani 1 1 d . A .
O4 O 0.6862(5) 0.3796(5) 0.0283(5) 0.0310(14) Uani 1 1 d . A .
O5 O 0.6968(5) 0.1839(5) -0.0390(5) 0.0324(14) Uani 1 1 d . A .
C1 C 0.556(2) 0.886(2) 0.3292(19) 0.042(4) Uani 0.50 1 d PU A -1
C2 C 0.6200(18) 0.9907(18) 0.3898(16) 0.043(3) Uani 0.50 1 d PU A -1
H2 H 0.6879 1.0102 0.4312 0.052 Uiso 0.50 1 calc PR A -1
C3 C 0.5863(19) 1.0682(18) 0.3910(16) 0.044(4) Uani 0.50 1 d PU A -1
H3 H 0.6324 1.1405 0.4268 0.053 Uiso 0.50 1 calc PR A -1
C4 C 0.4800(18) 1.0352(18) 0.3367(17) 0.046(3) Uani 0.50 1 d PU A -1
H4 H 0.4530 1.0859 0.3413 0.055 Uiso 0.50 1 calc PR A -1
C5 C 0.415(3) 0.929(2) 0.277(2) 0.044(4) Uani 0.50 1 d PU A -1
H5 H 0.3454 0.9084 0.2394 0.053 Uiso 0.50 1 calc PR A -1
C6 C 0.451(2) 0.856(2) 0.272(3) 0.041(4) Uani 0.50 1 d PU A -1
H6 H 0.4072 0.7842 0.2301 0.049 Uiso 0.50 1 calc PR A -1
C1A C 0.544(2) 0.877(2) 0.3519(19) 0.040(4) Uani 0.50 1 d PU A -2
C2A C 0.5690(18) 0.9475(18) 0.4432(16) 0.044(3) Uani 0.50 1 d PU A -2
H2A H 0.6182 0.9492 0.4941 0.053 Uiso 0.50 1 calc PR A -2
C3A C 0.5239(19) 1.0127(19) 0.4592(17) 0.048(4) Uani 0.50 1 d PU A -2
H3A H 0.5403 1.0592 0.5215 0.058 Uiso 0.50 1 calc PR A -2
C4A C 0.4515(19) 1.0131(19) 0.3839(18) 0.048(3) Uani 0.50 1 d PU A -2
H4A H 0.4161 1.0559 0.3961 0.058 Uiso 0.50 1 calc PR A -2
C5A C 0.433(3) 0.951(2) 0.293(3) 0.046(4) Uani 0.50 1 d PU A -2
H5A H 0.3926 0.9574 0.2426 0.055 Uiso 0.50 1 calc PR A -2
C6A C 0.478(2) 0.876(3) 0.280(3) 0.044(4) Uani 0.50 1 d PU A -2
H6A H 0.4608 0.8259 0.2182 0.053 Uiso 0.50 1 calc PR A -2
C7 C 0.5965(8) 0.8042(8) 0.3339(7) 0.039(2) Uani 1 1 d . . .
C8 C 0.5464(8) 0.7057(8) 0.2513(7) 0.037(2) Uani 1 1 d . A .
H8 H 0.4859 0.6936 0.2034 0.045 Uiso 1 1 calc R . .
C9 C 0.5795(7) 0.6269(7) 0.2360(6) 0.0295(18) Uani 1 1 d . . .
C10 C 0.5236(7) 0.5276(7) 0.1473(6) 0.0283(18) Uani 1 1 d . A .
C11 C 0.4166(8) 0.4771(8) 0.1029(7) 0.035(2) Uani 1 1 d . . .
H11 H 0.3782 0.5107 0.1266 0.042 Uiso 1 1 calc R A .
C12 C 0.3650(7) 0.3805(8) 0.0261(7) 0.037(2) Uani 1 1 d . A .
C13 C 0.4215(7) 0.3306(7) -0.0068(6) 0.0313(19) Uani 1 1 d . . .
H13 H 0.3859 0.2628 -0.0589 0.038 Uiso 1 1 calc R A .
C14 C 0.5299(7) 0.3771(7) 0.0344(6) 0.0281(18) Uani 1 1 d . A .
C15 C 0.5790(7) 0.4788(7) 0.1087(7) 0.0306(19) Uani 1 1 d . . .
C16 C 0.2481(8) 0.3265(9) -0.0211(10) 0.058(4) Uani 1 1 d . . .
C17 C 0.5910(7) 0.3201(7) 0.0042(6) 0.0273(17) Uani 1 1 d . . .
C18 C 0.5480(7) 0.2124(7) -0.0382(7) 0.0321(19) Uani 1 1 d . A .
H18 H 0.4762 0.1773 -0.0571 0.039 Uiso 1 1 calc R . .
C19 C 0.6011(7) 0.1482(8) -0.0566(7) 0.033(2) Uani 1 1 d . . .
C20 C 0.5466(8) 0.0353(8) -0.0933(7) 0.037(2) Uani 1 1 d . A .
C21 C 0.4386(9) -0.0195(9) -0.1477(9) 0.049(3) Uani 1 1 d . . .
H21 H 0.4000 0.0173 -0.1627 0.059 Uiso 1 1 calc R A .
C22 C 0.3894(10) -0.1270(9) -0.1787(11) 0.058(4) Uani 1 1 d . A .
H22 H 0.3170 -0.1628 -0.2136 0.070 Uiso 1 1 calc R . .
C23 C 0.4443(11) -0.1824(9) -0.1598(10) 0.056(3) Uani 1 1 d . . .
H23 H 0.4095 -0.2555 -0.1801 0.067 Uiso 1 1 calc R A .
C24 C 0.5493(11) -0.1316(9) -0.1113(10) 0.053(3) Uani 1 1 d . A .
H24 H 0.5873 -0.1705 -0.1009 0.064 Uiso 1 1 calc R . .
C25 C 0.6006(9) -0.0238(9) -0.0773(9) 0.046(3) Uani 1 1 d . . .
H25 H 0.6731 0.0104 -0.0428 0.055 Uiso 1 1 calc R A .
O1' O 0.8908(5) 0.8705(5) 0.5383(5) 0.0325(14) Uani 1 1 d . . .
O2' O 0.8458(5) 0.7631(5) 0.3485(4) 0.0273(13) Uani 1 1 d . . .
O3' O 0.9002(5) 0.6091(5) 0.2506(5) 0.0303(13) Uani 1 1 d . . .
O4' O 0.9039(5) 0.4891(5) 0.1149(5) 0.0308(14) Uani 1 1 d . . .
O5' O 0.8212(5) 0.3495(5) -0.0717(4) 0.0295(13) Uani 1 1 d . . .
C1' C 1.0635(8) 0.9524(7) 0.6418(7) 0.0317(19) Uani 1 1 d . . .
C2' C 1.0396(8) 0.9265(8) 0.7073(7) 0.035(2) Uani 1 1 d . . .
H2' H 0.9720 0.8786 0.6908 0.043 Uiso 1 1 calc R . .
C3' C 1.1140(9) 0.9704(9) 0.7962(8) 0.040(2) Uani 1 1 d . . .
H3' H 1.0979 0.9504 0.8400 0.049 Uiso 1 1 calc R . .
C4' C 1.2123(9) 1.0436(8) 0.8230(7) 0.041(2) Uani 1 1 d . . .
H4' H 1.2632 1.0736 0.8846 0.049 Uiso 1 1 calc R . .
C5' C 1.2351(9) 1.0725(9) 0.7578(8) 0.043(2) Uani 1 1 d . . .
H5' H 1.3011 1.1245 0.7756 0.052 Uiso 1 1 calc R . .
C6' C 1.1618(8) 1.0257(8) 0.6679(7) 0.035(2) Uani 1 1 d . . .
H6' H 1.1784 1.0435 0.6232 0.042 Uiso 1 1 calc R . .
C7' C 0.9818(7) 0.9000(7) 0.5454(7) 0.0291(18) Uani 1 1 d . . .
C8' C 1.0106(7) 0.8830(7) 0.4691(7) 0.0286(18) Uani 1 1 d . . .
H8' H 1.0803 0.9210 0.4824 0.034 Uiso 1 1 calc R . .
C9' C 0.9435(7) 0.8149(7) 0.3776(7) 0.0284(18) Uani 1 1 d . . .
C10' C 0.9846(7) 0.7941(7) 0.3036(6) 0.0278(18) Uani 1 1 d . . .
C11' C 1.0503(7) 0.8753(7) 0.2968(7) 0.032(2) Uani 1 1 d . . .
H11' H 1.0762 0.9453 0.3438 0.038 Uiso 1 1 calc R . .
C12' C 1.0793(8) 0.8568(8) 0.2230(7) 0.036(2) Uani 1 1 d . . .
C13' C 1.0384(7) 0.7531(7) 0.1526(7) 0.0300(18) Uani 1 1 d . . .
H13' H 1.0539 0.7395 0.0998 0.036 Uiso 1 1 calc R . .
C14' C 0.9752(7) 0.6704(7) 0.1600(7) 0.0293(18) Uani 1 1 d . . .
C15' C 0.9521(7) 0.6901(7) 0.2368(7) 0.0314(19) Uani 1 1 d . . .
C16' C 1.1502(9) 0.9467(9) 0.2163(8) 0.046(3) Uani 1 1 d . . .
C17' C 0.9277(7) 0.5584(7) 0.0857(6) 0.0287(18) Uani 1 1 d . . .
C18' C 0.9071(8) 0.5355(7) -0.0056(6) 0.0306(19) Uani 1 1 d . . .
H18' H 0.9326 0.5915 -0.0194 0.037 Uiso 1 1 calc R . .
C19' C 0.8490(7) 0.4314(7) -0.0807(6) 0.0292(19) Uani 1 1 d . . .
C20' C 0.8186(8) 0.4159(8) -0.1796(6) 0.033(2) Uani 1 1 d . . .
C21' C 0.8342(10) 0.4954(9) -0.2033(8) 0.050(3) Uani 1 1 d . . .
H21' H 0.8706 0.5663 -0.1559 0.060 Uiso 1 1 calc R . .
C22' C 0.7968(13) 0.4734(10) -0.2976(8) 0.063(4) Uani 1 1 d . . .
H22' H 0.8077 0.5295 -0.3135 0.075 Uiso 1 1 calc R . .
C23' C 0.7455(11) 0.3732(11) -0.3656(8) 0.055(3) Uani 1 1 d . . .
H23' H 0.7191 0.3588 -0.4290 0.066 Uiso 1 1 calc R . .
C24' C 0.7317(14) 0.2940(11) -0.3434(9) 0.072(5) Uani 1 1 d . . .
H24' H 0.6969 0.2236 -0.3917 0.086 Uiso 1 1 calc R . .
C25' C 0.7675(13) 0.3129(9) -0.2510(8) 0.060(4) Uani 1 1 d . . .
H25' H 0.7571 0.2559 -0.2366 0.072 Uiso 1 1 calc R . .
O1" O 0.6927(5) 0.7163(5) 0.5103(5) 0.0335(14) Uani 1 1 d . . .
O2" O 0.8101(5) 0.6351(5) 0.4238(4) 0.0296(13) Uani 1 1 d . . .
O3" O 0.7572(5) 0.4501(5) 0.2693(5) 0.0310(14) Uani 1 1 d . . .
O4" O 0.8045(5) 0.3402(5) 0.1630(4) 0.0285(13) Uani 1 1 d . . .
O5" O 0.9158(5) 0.2769(5) 0.0630(5) 0.0323(14) Uani 1 1 d . . .
C1" C 0.6160(8) 0.6291(8) 0.5839(7) 0.038(2) Uani 1 1 d . . .
C2" C 0.5670(10) 0.6957(11) 0.5993(9) 0.051(3) Uani 1 1 d . . .
H2" H 0.5730 0.7446 0.5748 0.061 Uiso 1 1 calc R . .
C3" C 0.5096(11) 0.6894(12) 0.6506(10) 0.058(3) Uani 1 1 d . . .
H3" H 0.4782 0.7361 0.6631 0.070 Uiso 1 1 calc R . .
C4" C 0.4972(10) 0.6164(11) 0.6842(10) 0.059(3) Uani 1 1 d . . .
H4" H 0.4569 0.6130 0.7189 0.070 Uiso 1 1 calc R . .
C5" C 0.5426(11) 0.5493(11) 0.6677(9) 0.055(3) Uani 1 1 d . . .
H5" H 0.5335 0.4983 0.6897 0.066 Uiso 1 1 calc R . .
C6" C 0.6030(11) 0.5568(10) 0.6174(8) 0.050(3) Uani 1 1 d . . .
H6" H 0.6356 0.5110 0.6065 0.060 Uiso 1 1 calc R . .
C7" C 0.6838(7) 0.6424(7) 0.5324(6) 0.0305(19) Uani 1 1 d . . .
C8" C 0.7278(9) 0.5707(8) 0.5078(7) 0.037(2) Uani 1 1 d . . .
H8" H 0.7184 0.5205 0.5307 0.045 Uiso 1 1 calc R . .
C9" C 0.7823(7) 0.5669(7) 0.4545(6) 0.0289(18) Uani 1 1 d . . .
C10" C 0.8164(7) 0.4800(7) 0.4276(7) 0.0280(18) Uani 1 1 d . . .
C11" C 0.8587(7) 0.4505(8) 0.4931(7) 0.0312(19) Uani 1 1 d . . .
H11" H 0.8628 0.4832 0.5542 0.037 Uiso 1 1 calc R . .
C12" C 0.8955(8) 0.3733(8) 0.4712(7) 0.037(2) Uani 1 1 d . . .
C13" C 0.8964(7) 0.3337(8) 0.3845(7) 0.034(2) Uani 1 1 d . . .
H13" H 0.9258 0.2853 0.3703 0.041 Uiso 1 1 calc R . .
C14" C 0.8560(8) 0.3620(7) 0.3170(6) 0.0308(18) Uani 1 1 d . . .
C15" C 0.8087(7) 0.4314(8) 0.3385(7) 0.0317(19) Uani 1 1 d . . .
C16" C 0.9375(11) 0.3409(11) 0.5435(8) 0.048(3) Uani 1 1 d . . .
C17" C 0.8667(7) 0.3280(7) 0.2281(7) 0.0286(18) Uani 1 1 d . . .
C18" C 0.9357(8) 0.2890(7) 0.2127(7) 0.035(2) Uani 1 1 d . . .
H18" H 0.9739 0.2774 0.2605 0.042 Uiso 1 1 calc R . .
C19" C 0.9551(7) 0.2644(7) 0.1325(7) 0.0297(18) Uani 1 1 d . . .
C20" C 1.0327(8) 0.2190(7) 0.1264(7) 0.034(2) Uani 1 1 d . . .
C21" C 1.1094(8) 0.2312(9) 0.2034(8) 0.040(2) Uani 1 1 d . . .
H21" H 1.1149 0.2691 0.2642 0.048 Uiso 1 1 calc R . .
C22" C 1.1781(9) 0.1881(9) 0.1920(10) 0.053(3) Uani 1 1 d . . .
H22" H 1.2303 0.1968 0.2452 0.063 Uiso 1 1 calc R . .
C23" C 1.1723(10) 0.1333(10) 0.1054(10) 0.054(3) Uani 1 1 d . . .
H23" H 1.2194 0.1036 0.0983 0.065 Uiso 1 1 calc R . .
C24" C 1.0979(12) 0.1218(12) 0.0294(10) 0.060(4) Uani 1 1 d . . .
H24" H 1.0933 0.0838 -0.0309 0.072 Uiso 1 1 calc R . .
C25" C 1.0289(11) 0.1646(11) 0.0387(9) 0.051(3) Uani 1 1 d . . .
H25" H 0.9785 0.1570 -0.0150 0.061 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
Co2 Co1 O1 122.2(2) . . ?
Co2 Co1 O2 46.35(17) . . ?
Co2 Co1 O1' 119.00(18) . . ?
Co2 Co1 O2' 47.27(16) . . ?
Co2 Co1 O1" 122.20(19) . . ?
Co2 Co1 O2" 46.92(18) . . ?
O1 Co1 O2 86.3(3) . . ?
O1 Co1 O1' 100.7(3) . . ?
O1 Co1 O2' 102.0(3) . . ?
O1 Co1 O1" 92.0(3) . . ?
O1 Co1 O2" 164.0(3) . . ?
O2 Co1 O1' 164.0(3) . . ?
O2 Co1 O2' 78.7(3) . . ?
O2 Co1 O1" 99.9(3) . . ?
O2 Co1 O2" 78.0(2) . . ?
O1' Co1 O2' 85.8(3) . . ?
O1' Co1 O1" 94.2(3) . . ?
O1' Co1 O2" 95.3(3) . . ?
O2' Co1 O1" 165.7(2) . . ?
O2' Co1 O2" 78.4(2) . . ?
O1" Co1 O2" 87.4(3) . . ?
Co1 Co2 Co2' 179.3(7) . . ?
Co1 Co2 O2 46.68(18) . . ?
Co1 Co2 O3 125.78(17) . . ?
Co1 Co2 O2' 47.73(17) . . ?
Co1 Co2 O3' 128.72(18) . . ?
Co1 Co2 O2" 47.10(16) . . ?
Co1 Co2 O3" 125.66(19) . . ?
Co2' Co2 O2 133.3(6) . . ?
Co2' Co2 O3 54.6(6) . . ?
Co2' Co2 O2' 132.9(7) . . ?
Co2' Co2 O3' 51.7(7) . . ?
Co2' Co2 O2" 132.3(6) . . ?
Co2' Co2 O3" 53.6(7) . . ?
O2 Co2 O3 83.9(2) . . ?
O2 Co2 O2' 79.3(2) . . ?
O2 Co2 O3' 157.5(3) . . ?
O2 Co2 O2" 78.4(2) . . ?
O2 Co2 O3" 111.9(3) . . ?
O3 Co2 O2' 113.2(3) . . ?
O3 Co2 O3' 87.1(3) . . ?
O3 Co2 O2" 156.4(3) . . ?
O3 Co2 O3" 88.3(3) . . ?
O2' Co2 O3' 85.4(2) . . ?
O2' Co2 O2" 78.9(3) . . ?
O2' Co2 O3" 157.2(3) . . ?
O3' Co2 O2" 114.8(3) . . ?
O3' Co2 O3" 88.3(3) . . ?
O2" Co2 O3" 84.0(3) . . ?
Co2 Co2' Co3 179.2(13) . . ?
Co2 Co2' O3 61.3(6) . . ?
Co2 Co2' O4 131.9(10) . . ?
Co2 Co2' O3' 62.1(6) . . ?
Co2 Co2' O4' 132.3(12) . . ?
Co2 Co2' O3" 61.5(6) . . ?
Co2 Co2' O4" 132.8(11) . . ?
Co3 Co2' O3 118.7(9) . . ?
Co3 Co2' O4 48.3(4) . . ?
Co3 Co2' O3' 117.2(10) . . ?
Co3 Co2' O4' 47.0(4) . . ?
Co3 Co2' O3" 119.2(10) . . ?
Co3 Co2' O4" 47.8(4) . . ?
O3 Co2' O4 71.4(7) . . ?
O3 Co2' O3' 98.7(10) . . ?
O3 Co2' O4' 120.2(11) . . ?
O3 Co2' O3" 98.0(10) . . ?
O3 Co2' O4" 140.9(13) . . ?
O4 Co2' O3' 138.0(13) . . ?
O4 Co2' O4' 79.1(7) . . ?
O4 Co2' O3" 120.4(12) . . ?
O4 Co2' O4" 80.8(7) . . ?
O3' Co2' O4' 71.2(9) . . ?
O3' Co2' O3" 101.1(10) . . ?
O3' Co2' O4" 120.3(11) . . ?
O4' Co2' O3" 141.5(11) . . ?
O4' Co2' O4" 79.1(7) . . ?
O3" Co2' O4" 72.8(8) . . ?
Co2' Co3 O4 51.7(5) . . ?
Co2' Co3 O5 122.2(5) . . ?
Co2' Co3 O4' 53.2(5) . . ?
Co2' Co3 O5' 122.5(5) . . ?
Co2' Co3 O4" 50.0(5) . . ?
Co2' Co3 O5" 123.2(5) . . ?
O4 Co3 O5 87.3(2) . . ?
O4 Co3 O4' 86.1(2) . . ?
O4 Co3 O5' 93.7(3) . . ?
O4 Co3 O4" 85.0(2) . . ?
O4 Co3 O5" 170.1(3) . . ?
O5 Co3 O4' 173.4(2) . . ?
O5 Co3 O5' 94.9(3) . . ?
O5 Co3 O4" 94.5(3) . . ?
O5 Co3 O5" 90.0(3) . . ?
O4' Co3 O5' 85.2(3) . . ?
O4' Co3 O4" 85.3(3) . . ?
O4' Co3 O5" 96.6(3) . . ?
O5' Co3 O4" 170.5(3) . . ?
O5' Co3 O5" 96.0(3) . . ?
O4" Co3 O5" 85.8(3) . . ?
Co1 O1 C7 130.1(6) . . ?
Co1 O2 Co2 87.0(3) . . ?
Co1 O2 C9 129.4(6) . . ?
Co2 O2 C9 127.6(6) . . ?
Co2 O3 Co2' 64.1(6) . . ?
Co2 O3 C15 120.7(6) . . ?
Co2' O3 C15 129.7(9) . . ?
Co2' O4 Co3 80.1(6) . . ?
Co2' O4 C17 119.1(8) . . ?
Co3 O4 C17 125.8(5) . . ?
Co3 O5 C19 129.1(6) . . ?
C2 C1 C6 119(3) . . ?
C2 C1 C7 119(2) . . ?
C6 C1 C7 122(3) . . ?
C1 C2 C3 121(2) . . ?
C2 C3 C4 118(2) . . ?
C3 C4 C5 120(2) . . ?
C4 C5 C6 120(3) . . ?
C1 C6 C5 120(3) . . ?
C2A C1A C6A 121(3) . . ?
C2A C1A C7 120(2) . . ?
C6A C1A C7 119(2) . . ?
C1A C2A C3A 120(2) . . ?
C2A C3A C4A 121(2) . . ?
C3A C4A C5A 120(2) . . ?
C4A C5A C6A 117(3) . . ?
C1A C6A C5A 121(3) . . ?
O1 C7 C1 118.3(14) . . ?
O1 C7 C1A 113.4(13) . . ?
O1 C7 C8 125.3(8) . . ?
C1 C7 C1A 19.2(13) . . ?
C1 C7 C8 115.5(13) . . ?
C1A C7 C8 120.6(14) . . ?
C7 C8 C9 124.8(9) . . ?
O2 C9 C8 123.4(8) . . ?
O2 C9 C10 115.2(7) . . ?
C8 C9 C10 121.2(8) . . ?
C9 C10 C11 122.2(8) . . ?
C9 C10 C15 119.7(8) . . ?
C11 C10 C15 118.1(8) . . ?
C10 C11 C12 122.2(8) . . ?
C11 C12 C13 118.6(8) . . ?
C11 C12 C16 121.3(9) . . ?
C13 C12 C16 120.0(9) . . ?
C12 C13 C14 122.3(8) . . ?
C13 C14 C15 116.8(8) . . ?
C13 C14 C17 122.5(8) . . ?
C15 C14 C17 120.7(8) . . ?
O3 C15 C10 120.8(8) . . ?
O3 C15 C14 117.5(7) . . ?
C10 C15 C14 121.7(8) . . ?
O4 C17 C14 115.2(8) . . ?
O4 C17 C18 124.7(8) . . ?
C14 C17 C18 119.9(8) . . ?
C17 C18 C19 126.1(9) . . ?
O5 C19 C18 124.1(9) . . ?
O5 C19 C20 116.4(8) . . ?
C18 C19 C20 119.4(8) . . ?
C19 C20 C21 122.0(9) . . ?
C19 C20 C25 120.3(9) . . ?
C21 C20 C25 117.7(10) . . ?
C20 C21 C22 119.9(11) . . ?
C21 C22 C23 121.0(12) . . ?
C22 C23 C24 119.8(11) . . ?
C23 C24 C25 120.6(12) . . ?
C20 C25 C24 120.9(11) . . ?
Co1 O1' C7' 128.7(6) . . ?
Co1 O2' Co2 85.0(2) . . ?
Co1 O2' C9' 127.9(6) . . ?
Co2 O2' C9' 120.9(5) . . ?
Co2 O3' Co2' 66.3(7) . . ?
Co2 O3' C15' 123.7(5) . . ?
Co2' O3' C15' 135.8(9) . . ?
Co2' O4' Co3 79.8(6) . . ?
Co2' O4' C17' 119.8(8) . . ?
Co3 O4' C17' 128.4(6) . . ?
Co3 O5' C19' 129.4(6) . . ?
C2' C1' C6' 119.5(9) . . ?
C2' C1' C7' 118.0(9) . . ?
C6' C1' C7' 122.5(9) . . ?
C1' C2' C3' 119.8(10) . . ?
C2' C3' C4' 121.1(10) . . ?
C3' C4' C5' 118.9(10) . . ?
C4' C5' C6' 119.9(10) . . ?
C1' C6' C5' 120.6(10) . . ?
O1' C7' C1' 115.7(8) . . ?
O1' C7' C8' 125.3(9) . . ?
C1' C7' C8' 119.0(8) . . ?
C7' C8' C9' 124.0(9) . . ?
O2' C9' C8' 124.9(8) . . ?
O2' C9' C10' 115.6(8) . . ?
C8' C9' C10' 119.5(8) . . ?
C9' C10' C11' 121.7(8) . . ?
C9' C10' C15' 119.7(9) . . ?
C11' C10' C15' 118.5(9) . . ?
C10' C11' C12' 121.8(8) . . ?
C11' C12' C13' 118.6(10) . . ?
C11' C12' C16' 121.0(9) . . ?
C13' C12' C16' 120.3(9) . . ?
C12' C13' C14' 120.2(9) . . ?
C13' C14' C15' 120.1(8) . . ?
C13' C14' C17' 122.3(9) . . ?
C15' C14' C17' 117.6(8) . . ?
O3' C15' C10' 118.9(9) . . ?
O3' C15' C14' 120.7(8) . . ?
C10' C15' C14' 120.4(9) . . ?
O4' C17' C14' 114.4(8) . . ?
O4' C17' C18' 124.8(8) . . ?
C14' C17' C18' 120.7(9) . . ?
C17' C18' C19' 123.1(9) . . ?
O5' C19' C18' 125.1(9) . . ?
O5' C19' C20' 116.0(8) . . ?
C18' C19' C20' 119.0(9) . . ?
C19' C20' C21' 124.3(9) . . ?
C19' C20' C25' 117.4(9) . . ?
C21' C20' C25' 118.2(10) . . ?
C20' C21' C22' 120.5(10) . . ?
C21' C22' C23' 120.3(12) . . ?
C22' C23' C24' 120.0(12) . . ?
C23' C24' C25' 121.2(12) . . ?
C20' C25' C24' 119.9(11) . . ?
Co1 O1" C7" 129.3(6) . . ?
Co1 O2" Co2 86.0(2) . . ?
Co1 O2" C9" 126.4(6) . . ?
Co2 O2" C9" 125.4(5) . . ?
Co2 O3" Co2' 64.9(7) . . ?
Co2 O3" C15" 123.8(6) . . ?
Co2' O3" C15" 133.5(9) . . ?
Co2' O4" Co3 82.2(6) . . ?
Co2' O4" C17" 126.6(8) . . ?
Co3 O4" C17" 130.3(6) . . ?
Co3 O5" C19" 128.4(6) . . ?
C2" C1" C6" 119.2(10) . . ?
C2" C1" C7" 117.8(10) . . ?
C6" C1" C7" 123.0(9) . . ?
C1" C2" C3" 119.0(13) . . ?
C2" C3" C4" 121.4(12) . . ?
C3" C4" C5" 120.1(11) . . ?
C4" C5" C6" 119.0(13) . . ?
C1" C6" C5" 121.3(12) . . ?
O1" C7" C1" 115.6(8) . . ?
O1" C7" C8" 124.4(8) . . ?
C1" C7" C8" 119.8(9) . . ?
C7" C8" C9" 126.4(9) . . ?
O2" C9" C8" 125.2(8) . . ?
O2" C9" C10" 114.7(8) . . ?
C8" C9" C10" 120.1(9) . . ?
C9" C10" C11" 120.3(8) . . ?
C9" C10" C15" 120.3(8) . . ?
C11" C10" C15" 119.4(8) . . ?
C10" C11" C12" 121.5(9) . . ?
C11" C12" C13" 117.8(9) . . ?
C11" C12" C16" 119.8(9) . . ?
C13" C12" C16" 122.3(8) . . ?
C12" C13" C14" 122.5(8) . . ?
C13" C14" C15" 117.7(8) . . ?
C13" C14" C17" 122.2(8) . . ?
C15" C14" C17" 120.0(8) . . ?
O3" C15" C10" 120.9(7) . . ?
O3" C15" C14" 118.7(8) . . ?
C10" C15" C14" 120.3(8) . . ?
O4" C17" C14" 114.6(7) . . ?
O4" C17" C18" 121.6(9) . . ?
C14" C17" C18" 123.8(9) . . ?
C17" C18" C19" 125.9(9) . . ?
O5" C19" C18" 127.3(8) . . ?
O5" C19" C20" 114.1(8) . . ?
C18" C19" C20" 118.6(8) . . ?
C19" C20" C21" 123.7(9) . . ?
C19" C20" C25" 118.3(9) . . ?
C21" C20" C25" 117.9(9) . . ?
C20" C21" C22" 120.1(11) . . ?
C21" C22" C23" 121.3(11) . . ?
C22" C23" C24" 119.0(10) . . ?
C23" C24" C25" 121.0(12) . . ?
C20" C25" C24" 120.6(11) . . ?
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 Co2 2.8404(17) . ?
Co1 O1 2.027(6) . ?
Co1 O2 2.069(6) . ?
Co1 O1' 2.018(7) . ?
Co1 O2' 2.110(6) . ?
Co1 O1" 2.045(7) . ?
Co1 O2" 2.086(6) . ?
Co2 Co2' 2.14(2) . ?
Co2 O2 2.058(6) . ?
Co2 O3 2.084(6) . ?
Co2 O2' 2.094(6) . ?
Co2 O3' 2.062(7) . ?
Co2 O2" 2.080(7) . ?
Co2 O3" 2.072(6) . ?
Co2' Co3 2.77(2) . ?
Co2' O3 1.94(2) . ?
Co2' O4 2.21(2) . ?
Co2' O3' 1.83(2) . ?
Co2' O4' 2.25(2) . ?
Co2' O3" 1.90(2) . ?
Co2' O4" 2.14(2) . ?
Co3 O4 2.100(6) . ?
Co3 O5 2.003(7) . ?
Co3 O4' 2.059(7) . ?
Co3 O5' 2.017(7) . ?
Co3 O4" 2.070(7) . ?
Co3 O5" 2.056(6) . ?
O1 C7 1.262(12) . ?
O2 C9 1.307(11) . ?
O3 C15 1.385(11) . ?
O4 C17 1.298(11) . ?
O5 C19 1.280(12) . ?
C1 C2 1.38(4) . ?
C1 C6 1.43(4) . ?
C1 C7 1.53(3) . ?
C2 C3 1.39(3) . ?
C3 C4 1.43(3) . ?
C4 C5 1.39(4) . ?
C5 C6 1.34(4) . ?
C1A C2A 1.40(4) . ?
C1A C6A 1.33(5) . ?
C1A C7 1.52(3) . ?
C2A C3A 1.34(3) . ?
C3A C4A 1.43(3) . ?
C4A C5A 1.38(4) . ?
C5A C6A 1.47(4) . ?
C7 C8 1.430(14) . ?
C8 C9 1.384(12) . ?
C9 C10 1.485(13) . ?
C10 C11 1.394(14) . ?
C10 C15 1.403(12) . ?
C11 C12 1.369(15) . ?
C12 C13 1.388(13) . ?
C12 C16 1.522(13) . ?
C13 C14 1.409(12) . ?
C14 C15 1.400(13) . ?
C14 C17 1.497(11) . ?
C17 C18 1.373(13) . ?
C18 C19 1.426(12) . ?
C19 C20 1.454(14) . ?
C20 C21 1.422(15) . ?
C20 C25 1.405(15) . ?
C21 C22 1.390(16) . ?
C22 C23 1.38(2) . ?
C23 C24 1.37(2) . ?
C24 C25 1.390(16) . ?
O1' C7' 1.260(12) . ?
O2' C9' 1.291(11) . ?
O3' C15' 1.370(13) . ?
O4' C17' 1.298(12) . ?
O5' C19' 1.253(12) . ?
C1' C2' 1.388(15) . ?
C1' C6' 1.391(15) . ?
C1' C7' 1.488(13) . ?
C2' C3' 1.373(15) . ?
C3' C4' 1.388(17) . ?
C4' C5' 1.398(17) . ?
C5' C6' 1.375(15) . ?
C7' C8' 1.432(13) . ?
C8' C9' 1.375(14) . ?
C9' C10' 1.516(13) . ?
C10' C11' 1.387(15) . ?
C10' C15' 1.409(12) . ?
C11' C12' 1.394(14) . ?
C12' C13' 1.406(13) . ?
C12' C16' 1.515(16) . ?
C13' C14' 1.392(14) . ?
C14' C15' 1.387(14) . ?
C14' C17' 1.504(12) . ?
C17' C18' 1.374(14) . ?
C18' C19' 1.427(13) . ?
C19' C20' 1.511(13) . ?
C20' C21' 1.362(16) . ?
C20' C25' 1.394(15) . ?
C21' C22' 1.408(17) . ?
C22' C23' 1.349(18) . ?
C23' C24' 1.34(2) . ?
C24' C25' 1.391(18) . ?
O1" C7" 1.269(12) . ?
O2" C9" 1.312(12) . ?
O3" C15" 1.373(11) . ?
O4" C17" 1.331(11) . ?
O5" C19" 1.258(12) . ?
C1" C2" 1.400(16) . ?
C1" C6" 1.376(18) . ?
C1" C7" 1.521(13) . ?
C2" C3" 1.383(16) . ?
C3" C4" 1.39(2) . ?
C4" C5" 1.37(2) . ?
C5" C6" 1.406(17) . ?
C7" C8" 1.421(13) . ?
C8" C9" 1.368(14) . ?
C9" C10" 1.509(11) . ?
C10" C11" 1.387(13) . ?
C10" C15" 1.379(14) . ?
C11" C12" 1.403(12) . ?
C12" C13" 1.381(15) . ?
C12" C16" 1.508(14) . ?
C13" C14" 1.392(13) . ?
C14" C15" 1.424(11) . ?
C14" C17" 1.476(13) . ?
C17" C18" 1.370(12) . ?
C18" C19" 1.408(14) . ?
C19" C20" 1.517(11) . ?
C20" C21" 1.388(14) . ?
C20" C25" 1.395(16) . ?
C21" C22" 1.388(14) . ?
C22" C23" 1.37(2) . ?
C23" C24" 1.36(2) . ?
C24" C25" 1.382(15) . ?
