#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:32:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180226 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/12/7111240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111240
loop_
_publ_author_name
'Brechin, Euan K.'
'Cador, Olivier'
'Caneschi, Andrea'
'Cadiou, Cyril'
'Harris, Steven G.'
'Parsons, Simon'
'Vonci, Michele'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Synthetic and magnetic studies of a dodecanuclear cobalt wheel
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1860
_journal_paper_doi               10.1039/b205721m
_journal_year                    2002
_chemical_formula_sum            'C144 H208.43 Cl12 Co12 N12 O59.22'
_chemical_formula_weight         4187.69
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.094(3)
_cell_length_b                   23.094(3)
_cell_length_c                   64.051(18)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    220.0(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      8
_cell_volume                     29584(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220.0(2)
_diffrn_measurement_method       Omega-2theta
_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    0.1448
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4321
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             12949
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.993
_refine_ls_goodness_of_fit_obs   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.010
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_obs          0.0895
_refine_ls_shift/esd_max         0.063
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1131P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2478
_refine_ls_wR_factor_obs         0.2018
_reflns_number_observed          2182
_reflns_number_total             4321
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b205721msup1.cif
_cod_data_source_block           12coac_p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        29583.9(99)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7111240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.18569(8) -0.07431(8) 0.00240(2) 0.0348(5) Uani 1 d . .
Co2 Co 0.30029(8) 0.07445(8) 0.00516(2) 0.0340(5) Uani 1 d . .
N1R N 0.2865(5) -0.0882(5) -0.0314(2) 0.043(3) Uani 1 d . .
C21 C 0.3174(6) -0.0288(6) -0.0221(2) 0.037(3) Uani 1 d . .
O1R O 0.2810(3) -0.0128(4) -0.00994(11) 0.034(2) Uani 1 d . .
C31 C 0.3869(7) 0.0145(7) -0.0241(2) 0.057(4) Uani 1 d . .
H31 H 0.4083(7) 0.0550(7) -0.0167(2) 0.068 Uiso 1 calc R .
C41 C 0.4227(7) -0.0029(7) -0.0370(2) 0.068(4) Uani 1 d . .
H41 H 0.4691(7) 0.0254(7) -0.0383(2) 0.082 Uiso 1 calc R .
C51 C 0.3906(8) -0.0627(8) -0.0484(2) 0.075(5) Uani 1 d . .
H51 H 0.4133(8) -0.0753(8) -0.0578(2) 0.090 Uiso 1 calc R .
C61 C 0.3245(8) -0.1008(7) -0.0446(2) 0.067(4) Uani 1 d . .
Cl1 Cl 0.2805(2) -0.1775(2) -0.05746(7) 0.097(2) Uani 1 d . .
N2R N 0.2389(5) 0.0666(5) 0.0525(2) 0.047(3) Uani 1 d . .
C22 C 0.2208(6) 0.0056(6) 0.0446(2) 0.037(3) Uani 1 d . .
O2R O 0.2249(3) 0.0025(4) 0.02436(11) 0.033(2) Uani 1 d . .
C32 C 0.1999(7) -0.0500(6) 0.0571(2) 0.046(3) Uani 1 d . .
H32 H 0.1885(7) -0.0917(6) 0.0513(2) 0.055 Uiso 1 calc R .
C42 C 0.1962(8) -0.0433(8) 0.0780(2) 0.069(4) Uani 1 d . .
H42 H 0.1809(8) -0.0809(8) 0.0867(2) 0.083 Uiso 1 calc R .
C52 C 0.2151(7) 0.0196(8) 0.0866(2) 0.069(5) Uani 1 d . .
H52 H 0.2134(7) 0.0258(8) 0.1011(2) 0.083 Uiso 1 calc R .
C62 C 0.2361(8) 0.0707(7) 0.0729(2) 0.068(5) Uani 1 d . .
Cl2 Cl 0.2613(3) 0.1504(2) 0.08241(7) 0.117(2) Uani 1 d . .
O13 O -0.0220(4) -0.1719(4) 0.01405(12) 0.044(2) Uani 1 d . .
O23 O 0.0855(4) -0.1429(4) 0.01146(11) 0.034(2) Uani 1 d . .
C33 C 0.0390(6) -0.1334(6) 0.0171(2) 0.044(3) Uani 1 d . .
C43 C 0.0558(6) -0.0682(7) 0.0280(2) 0.060(4) Uani 1 d . .
H43A H 0.1000(6) -0.0335(7) 0.0238(2) 0.091 Uiso 1 d R .
H43B H 0.0548(6) -0.0743(7) 0.0430(2) 0.091 Uiso 1 d R .
H43C H 0.0232(6) -0.0553(7) 0.0241(2) 0.091 Uiso 1 d R .
O14 O 0.3764(4) 0.1417(4) -0.01261(13) 0.047(2) Uani 1 d . .
O24 O 0.3475(4) 0.2190(4) -0.01822(13) 0.045(2) Uani 1 d . .
C34 C 0.3847(6) 0.1951(6) -0.0209(2) 0.041(3) Uani 1 d . .
C44 C 0.4446(6) 0.2312(7) -0.0352(2) 0.065(4) Uani 1 d . .
H44A H 0.4380(6) 0.2042(7) -0.0475(2) 0.097 Uiso 1 d R .
H44B H 0.4845(6) 0.2385(7) -0.0279(2) 0.097 Uiso 1 d R .
H44C H 0.4496(6) 0.2739(7) -0.0393(2) 0.097 Uiso 1 d R .
O1W O 0.1549(4) -0.1457(4) -0.02264(11) 0.034(2) Uani 1 d . .
H1W H 0.2043(4) -0.1248(4) -0.02593(11) 0.050 Uiso 1 d R .
H2W H 0.1208(4) -0.1565(4) -0.03408(11) 0.050 Uiso 1 d R .
O15 O 0.3713(4) 0.0721(4) 0.02528(13) 0.049(2) Uani 1 d D .
C25 C 0.4156(11) 0.1296(7) 0.0380(3) 0.046(7) Uiso 0.50 d PD 1
H25A H 0.4520(11) 0.1631(7) 0.0293(3) 0.055 Uiso 0.50 calc PR 1
H25B H 0.3908(11) 0.1499(7) 0.0439(3) 0.055 Uiso 0.50 calc PR 1
C35 C 0.4424(17) 0.1077(10) 0.0544(5) 0.123(18) Uiso 0.50 d PD 1
H35A H 0.4401(17) 0.1271(10) 0.0678(5) 0.148 Uiso 0.50 calc PR 1
H35B H 0.4891(17) 0.1211(10) 0.0516(5) 0.148 Uiso 0.50 calc PR 1
C45 C 0.4013(13) 0.0350(9) 0.0550(3) 0.058(8) Uiso 0.50 d PD 1
H45A H 0.4286(13) 0.0147(9) 0.0584(3) 0.069 Uiso 0.50 calc PR 1
H45B H 0.3660(13) 0.0211(9) 0.0655(3) 0.069 Uiso 0.50 calc PR 1
C25' C 0.4379(8) 0.1286(8) 0.0290(4) 0.044(7) Uiso 0.50 d PD 2
H25C H 0.4663(8) 0.1371(8) 0.0167(4) 0.053 Uiso 0.50 calc PR 2
H25D H 0.4355(8) 0.1690(8) 0.0320(4) 0.053 Uiso 0.50 calc PR 2
C35' C 0.4648(13) 0.1111(9) 0.0468(4) 0.087(12) Uiso 0.50 d PD 2
H35C H 0.4523(13) 0.1239(9) 0.0599(4) 0.104 Uiso 0.50 calc PR 2
H35D H 0.5136(13) 0.1333(9) 0.0460(4) 0.104 Uiso 0.50 calc PR 2
C45' C 0.4349(11) 0.0386(10) 0.0454(5) 0.087(11) Uiso 0.50 d PD 2
H45C H 0.4644(11) 0.0268(10) 0.0378(5) 0.104 Uiso 0.50 calc PR 2
H45D H 0.4269(11) 0.0187(10) 0.0594(5) 0.104 Uiso 0.50 calc PR 2
C55 C 0.3727(7) 0.0152(6) 0.0344(2) 0.074(5) Uiso 1 d D .
H55A H 0.3273(7) -0.0233(6) 0.0353(2) 0.088 Uiso 0.50 calc PR 1
H55B H 0.3999(7) 0.0027(6) 0.0258(2) 0.088 Uiso 0.50 calc PR 1
H55C H 0.3351(7) -0.0082(6) 0.0441(2) 0.088 Uiso 0.50 calc PR 2
H55D H 0.3685(7) -0.0162(6) 0.0234(2) 0.088 Uiso 0.50 calc PR 2
O16 O 0.4097(7) 0.8785(7) 0.0269(2) 0.138(5) Uani 1 d D .
C26 C 0.3996(12) 0.8820(9) 0.0046(3) 0.148(9) Uiso 1 d D .
H26A H 0.3668(12) 0.8964(9) 0.0022(3) 0.178 Uiso 1 calc R .
H26B H 0.4418(12) 0.9145(9) -0.0020(3) 0.178 Uiso 1 calc R .
C36 C 0.3759(12) 0.8166(11) -0.0044(3) 0.171(11) Uiso 1 d D .
H36A H 0.3929(12) 0.8199(11) -0.0186(3) 0.205 Uiso 1 calc R .
H36B H 0.3270(12) 0.7908(11) -0.0046(3) 0.205 Uiso 1 calc R .
C46 C 0.4032(12) 0.7860(10) 0.0098(3) 0.155(9) Uiso 1 d D .
H46A H 0.3690(12) 0.7398(10) 0.0129(3) 0.186 Uiso 1 calc R .
H46B H 0.4412(12) 0.7854(10) 0.0032(3) 0.186 Uiso 1 calc R .
C56 C 0.4246(12) 0.8247(11) 0.0288(3) 0.156(10) Uiso 1 d D .
H56A H 0.4727(12) 0.8431(11) 0.0309(3) 0.187 Uiso 1 calc R .
H56B H 0.4009(12) 0.7965(11) 0.0408(3) 0.187 Uiso 1 calc R .
O17 O 0.1956(10) 0.3180(11) 0.0896(3) 0.092(7) Uiso 0.50 d PD -1
C27 C 0.2165(10) 0.2940(12) 0.0716(3) 0.163(10) Uiso 1 d D .
H27A H 0.1920(10) 0.2460(12) 0.0717(3) 0.195 Uiso 0.50 d PR 1
H27B H 0.2069(10) 0.3094(12) 0.0588(3) 0.195 Uiso 0.50 d PR 1
H27C H 0.1911(10) 0.2581(12) 0.0812(3) 0.195 Uiso 0.50 d PR 2
H27D H 0.2009(10) 0.2793(12) 0.0576(3) 0.195 Uiso 0.50 d PR 2
C37 C 0.2862(11) 0.3161(19) 0.0743(5) 0.250(18) Uiso 1 d D .
H37A H 0.2934(11) 0.2778(19) 0.0752(5) 0.300 Uiso 1 calc R .
H37B H 0.3125(11) 0.3447(19) 0.0627(5) 0.300 Uiso 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'
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'
Cl Cl 0.1484 0.1585 '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
O24 Co1 O13 178.3(3) 20 21
O24 Co1 O2R 92.9(3) 20 .
O13 Co1 O2R 88.7(3) 21 .
O24 Co1 O1R 90.7(3) 20 .
O13 Co1 O1R 90.2(3) 21 .
O2R Co1 O1R 79.3(3) . .
O24 Co1 O23 90.6(3) 20 .
O13 Co1 O23 88.3(3) 21 .
O2R Co1 O23 107.3(3) . .
O1R Co1 O23 173.1(3) . .
O24 Co1 O1W 88.9(3) 20 .
O13 Co1 O1W 89.6(3) 21 .
O2R Co1 O1W 173.2(3) . .
O1R Co1 O1W 94.1(3) . .
O23 Co1 O1W 79.2(3) . .
O14 Co2 O1R 99.6(3) . .
O14 Co2 O23 93.3(3) . 21
O1R Co2 O23 94.8(3) . 21
O14 Co2 O2R 176.5(3) . .
O1R Co2 O2R 79.3(3) . .
O23 Co2 O2R 90.0(3) 21 .
O14 Co2 O15 88.6(3) . .
O1R Co2 O15 93.0(3) . .
O23 Co2 O15 171.6(3) 21 .
O2R Co2 O15 88.2(3) . .
O14 Co2 O1W 90.2(3) . 21
O1R Co2 O1W 169.1(3) . 21
O23 Co2 O1W 79.7(3) 21 21
O2R Co2 O1W 91.3(3) . 21
O15 Co2 O1W 92.1(3) . 21
C21 N1R C61 115.5(11) . .
O1R C21 N1R 117.4(10) . .
O1R C21 C31 120.8(11) . .
N1R C21 C31 121.7(11) . .
C21 O1R Co2 133.3(7) . .
C21 O1R Co1 129.2(7) . .
Co2 O1R Co1 97.2(3) . .
C41 C31 C21 119.3(13) . .
C41 C31 H31 120.3(9) . .
C21 C31 H31 120.3(7) . .
C31 C41 C51 120.3(14) . .
C31 C41 H41 119.8(9) . .
C51 C41 H41 119.8(8) . .
C61 C51 C41 114.8(13) . .
C61 C51 H51 122.6(9) . .
C41 C51 H51 122.6(8) . .
C51 C61 N1R 128.0(14) . .
C51 C61 Cl1 118.2(12) . .
N1R C61 Cl1 113.7(11) . .
C62 N2R C22 116.5(11) . .
O2R C22 N2R 115.9(10) . .
O2R C22 C32 121.8(11) . .
N2R C22 C32 122.2(11) . .
C22 O2R Co1 134.9(7) . .
C22 O2R Co2 126.3(7) . .
Co1 O2R Co2 96.5(3) . .
C42 C32 C22 118.8(13) . .
C42 C32 H32 120.6(9) . .
C22 C32 H32 120.6(7) . .
C32 C42 C52 120.1(13) . .
C32 C42 H42 120.0(9) . .
C52 C42 H42 120.0(8) . .
C62 C52 C42 115.9(13) . .
C62 C52 H52 122.0(9) . .
C42 C52 H52 122.0(8) . .
N2R C62 C52 126.5(13) . .
N2R C62 Cl2 115.0(10) . .
C52 C62 Cl2 118.6(11) . .
C33 O13 Co1 132.7(8) . 20
C33 O23 Co2 125.8(8) . 20
C33 O23 Co1 131.0(8) . .
Co2 O23 Co1 97.6(3) 20 .
O13 C33 O23 126.2(12) . .
O13 C33 C43 114.4(11) . .
O23 C33 C43 119.3(11) . .
C33 C43 H43A 109.4(7) . .
C33 C43 H43B 109.5(7) . .
H43A C43 H43B 109.5 . .
C33 C43 H43C 109.5(7) . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C34 O14 Co2 129.5(8) . .
C34 O24 Co1 132.6(8) . 21
O24 C34 O14 125.0(11) . .
O24 C34 C44 118.8(11) . .
O14 C34 C44 116.2(12) . .
C34 C44 H44A 109.5(8) . .
C34 C44 H44B 109.4(7) . .
H44A C44 H44B 109.5 . .
C34 C44 H44C 109.6(8) . .
H44A C44 H44C 109.4 . .
H44B C44 H44C 109.5 . .
Co1 O1W Co2 94.8(3) . 20
Co1 O1W H1W 85.9(2) . .
Co2 O1W H1W 142.6(2) 20 .
Co1 O1W H2W 130.4(2) . .
Co2 O1W H2W 86.2(2) 20 .
H1W O1W H2W 121.3 . .
C25 O15 C55 106.1(10) . .
C55 O15 C25' 104.7(10) . .
C25 O15 Co2 121.3(9) . .
C55 O15 Co2 129.7(7) . .
C25' O15 Co2 124.3(8) . .
C35 C25 O15 108.6(10) . .
C35 C25 H25A 110.0(18) . .
O15 C25 H25A 110.0(10) . .
C35 C25 H25B 109.9(20) . .
O15 C25 H25B 110.0(11) . .
H25A C25 H25B 108.4 . .
C25 C35 C45 106.1(10) . .
C25 C35 H35A 110.6(17) . .
C45 C35 H35A 110.6(17) . .
C25 C35 H35B 110.4(20) . .
C45 C35 H35B 110.4(20) . .
H35A C35 H35B 108.7 . .
C55 C45 C35 105.8(10) . .
C55 C45 H45A 110.6(11) . .
C35 C45 H45A 110.7(15) . .
C55 C45 H45B 110.6(12) . .
C35 C45 H45B 110.5(20) . .
H45A C45 H45B 108.7 . .
C35' C25' O15 106.7(11) . .
C35' C25' H25C 110.4(17) . .
O15 C25' H25C 110.4(11) . .
C35' C25' H25D 110.4(13) . .
O15 C25' H25D 110.4(10) . .
H25C C25' H25D 108.6 . .
C25' C35' C45' 104.6(10) . .
C25' C35' H35C 110.8(17) . .
C45' C35' H35C 110.9(19) . .
C25' C35' H35D 110.8(14) . .
C45' C35' H35D 110.8(15) . .
H35C C35' H35D 108.9 . .
C55 C45' C35' 105.6(9) . .
C55 C45' H45C 110.7(14) . .
C35' C45' H45C 110.7(19) . .
C55 C45' H45D 110.6(13) . .
C35' C45' H45D 110.6(16) . .
H45C C45' H45D 108.8 . .
C45' C55 O15 109.0(10) . .
C45 C55 O15 107.1(10) . .
C45 C55 H55A 110.3(11) . .
O15 C55 H55A 110.3(6) . .
C45 C55 H55B 110.3(12) . .
O15 C55 H55B 110.3(7) . .
H55A C55 H55B 108.5 . .
C45' C55 H55C 109.9(14) . .
O15 C55 H55C 109.9(7) . .
C45' C55 H55D 109.8(14) . .
O15 C55 H55D 109.9(6) . .
H55C C55 H55D 108.3 . .
C56 O16 C26 104.1(12) . .
C36 C26 O16 108.6(11) . .
C36 C26 H26A 110.0(12) . .
O16 C26 H26A 110.0(10) . .
C36 C26 H26B 110.0(13) . .
O16 C26 H26B 110.0(11) . .
H26A C26 H26B 108.3 . .
C26 C36 C46 103.2(10) . .
C26 C36 H36A 111.1(12) . .
C46 C36 H36A 111.1(12) . .
C26 C36 H36B 111.1(14) . .
C46 C36 H36B 111.1(14) . .
H36A C36 H36B 109.1 . .
C56 C46 C36 108.5(10) . .
C56 C46 H46A 110.0(14) . .
C36 C46 H46A 110.0(12) . .
C56 C46 H46B 110.0(14) . .
C36 C46 H46B 110.0(13) . .
H46A C46 H46B 108.4 . .
C46 C56 O16 107.7(12) . .
C46 C56 H56A 110.2(14) . .
O16 C56 H56A 110.2(12) . .
C46 C56 H56B 110.2(13) . .
O16 C56 H56B 110.1(12) . .
H56A C56 H56B 108.5 . .
C27 O17 C27 100.1(17) 17_554 .
C27 O17 H27C 122.1(18) 17_554 .
C27 O17 H27C 38.6(4) . .
O17 C27 C37 104.1(20) 17_554 .
O17 C27 O17 41.7(17) 17_554 .
C37 C27 O17 107.0(12) . .
O17 C27 H27A 142.0(11) 17_554 .
C37 C27 H27A 108.5(20) . .
O17 C27 H27A 108.5(14) . .
O17 C27 H27B 74.5(14) 17_554 .
C37 C27 H27B 113.3(20) . .
O17 C27 H27B 110.7(12) . .
H27A C27 H27B 108.6 . .
C37 C27 H27C 108.7(21) . .
C37 C27 H27D 113.2(13) . .
H27C C27 H27D 109.3 . .
C37 C37 C27 105.2(13) 17_554 .
C37 C37 H37A 110.7(27) 17_554 .
C27 C37 H37A 110.7(19) . .
C37 C37 H37B 110.7(34) 17_554 .
C27 C37 H37B 110.7(20) . .
H37A C37 H37B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O24 2.036(8) 20
Co1 O13 2.062(8) 21
Co1 O2R 2.082(7) .
Co1 O1R 2.088(7) .
Co1 O23 2.130(7) .
Co1 O1W 2.151(7) .
Co2 O14 2.016(8) .
Co2 O1R 2.073(8) .
Co2 O23 2.092(7) 21
Co2 O2R 2.100(7) .
Co2 O15 2.108(8) .
Co2 O1W 2.166(7) 21
N1R C21 1.329(14) .
N1R C61 1.35(2) .
C21 O1R 1.326(13) .
C21 C31 1.41(2) .
C31 C41 1.36(2) .
C31 H31 0.94 .
C41 C51 1.40(2) .
C41 H41 0.94 .
C51 C61 1.35(2) .
C51 H51 0.94 .
C61 Cl1 1.75(2) .
N2R C62 1.31(2) .
N2R C22 1.353(14) .
C22 O2R 1.305(12) .
C22 C32 1.38(2) .
C32 C42 1.35(2) .
C32 H32 0.94 .
C42 C52 1.40(2) .
C42 H42 0.94 .
C52 C62 1.35(2) .
C52 H52 0.94 .
C62 Cl2 1.742(14) .
O13 C33 1.250(13) .
O13 Co1 2.062(8) 20
O23 C33 1.252(14) .
O23 Co2 2.092(7) 20
C33 C43 1.52(2) .
C43 H43A 0.97 .
C43 H43B 0.97 .
C43 H43C 0.97 .
O14 C34 1.266(14) .
O24 C34 1.243(14) .
O24 Co1 2.036(8) 21
C34 C44 1.52(2) .
C44 H44A 0.97 .
C44 H44B 0.97 .
C44 H44C 0.97 .
O1W Co2 2.166(7) 20
O1W H1W 1.01 .
O1W H2W 1.01 .
O15 C25 1.452(11) .
O15 C55 1.453(10) .
O15 C25' 1.456(11) .
C25 C35 1.437(13) .
C25 H25A 0.98 .
C25 H25B 0.98 .
C35 C45 1.46(2) .
C35 H35A 0.98 .
C35 H35B 0.98 .
C45 C55 1.444(12) .
C45 H45A 0.98 .
C45 H45B 0.98 .
C25' C35' 1.446(13) .
C25' H25C 0.98 .
C25' H25D 0.98 .
C35' C45' 1.46(2) .
C35' H35C 0.98 .
C35' H35D 0.98 .
C45' C55 1.442(13) .
C45' H45C 0.98 .
C45' H45D 0.98 .
C55 H55A 0.98 .
C55 H55B 0.98 .
C55 H55C 0.98 .
C55 H55D 0.98 .
O16 C56 1.451(11) .
O16 C26 1.455(11) .
C26 C36 1.444(13) .
C26 H26A 0.98 .
C26 H26B 0.98 .
C36 C46 1.47(2) .
C36 H36A 0.98 .
C36 H36B 0.98 .
C46 C56 1.444(13) .
C46 H46A 0.98 .
C46 H46B 0.98 .
C56 H56A 0.98 .
C56 H56B 0.98 .
O17 C27 1.38(3) 17_554
O17 C27 1.462(11) .
O17 H27C 1.44(3) .
C27 O17 1.38(3) 17_554
C27 C37 1.436(13) .
C27 H27A 0.96 .
C27 H27B 0.96 .
C27 H27C 0.96 .
C27 H27D 0.96 .
C37 C37 1.34(5) 17_554
C37 H37A 0.98 .
C37 H37B 0.98 .
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_4
C61 N1R C21 O1R 175.9(11) . .
C61 N1R C21 C31 -7.0(18) . .
N1R C21 O1R Co2 -172.0(7) . .
C31 C21 O1R Co2 10.9(17) . .
N1R C21 O1R Co1 15.1(15) . .
C31 C21 O1R Co1 -162.0(9) . .
O14 Co2 O1R C21 23.0(10) . .
O23 Co2 O1R C21 117.2(10) 21 .
O2R Co2 O1R C21 -153.7(10) . .
O15 Co2 O1R C21 -66.0(10) . .
O1W Co2 O1R C21 176.1(13) 21 .
O14 Co2 O1R Co1 -162.5(3) . .
O23 Co2 O1R Co1 -68.3(3) 21 .
O2R Co2 O1R Co1 20.8(3) . .
O15 Co2 O1R Co1 108.5(3) . .
O1W Co2 O1R Co1 -9.4(16) 21 .
O24 Co1 O1R C21 61.0(9) 20 .
O13 Co1 O1R C21 -117.5(9) 21 .
O2R Co1 O1R C21 153.8(9) . .
O23 Co1 O1R C21 -40.3(29) . .
O1W Co1 O1R C21 -27.9(9) . .
O24 Co1 O1R Co2 -113.8(3) 20 .
O13 Co1 O1R Co2 67.6(3) 21 .
O2R Co1 O1R Co2 -21.0(3) . .
O23 Co1 O1R Co2 144.8(24) . .
O1W Co1 O1R Co2 157.2(3) . .
O1R C21 C31 C41 -178.8(12) . .
N1R C21 C31 C41 4.2(20) . .
C21 C31 C41 C51 1.1(23) . .
C31 C41 C51 C61 -2.9(23) . .
C41 C51 C61 N1R -0.4(25) . .
C41 C51 C61 Cl1 -178.1(12) . .
C21 N1R C61 C51 5.3(23) . .
C21 N1R C61 Cl1 -176.8(9) . .
C62 N2R C22 O2R -178.9(12) . .
C62 N2R C22 C32 0.3(19) . .
N2R C22 O2R Co1 -162.7(8) . .
C32 C22 O2R Co1 18.1(17) . .
N2R C22 O2R Co2 38.5(14) . .
C32 C22 O2R Co2 -140.7(10) . .
O24 Co1 O2R C22 -52.1(10) 20 .
O13 Co1 O2R C22 127.3(10) 21 .
O1R Co1 O2R C22 -142.3(10) . .
O23 Co1 O2R C22 39.5(10) . .
O1W Co1 O2R C22 -157.3(22) . .
O24 Co1 O2R Co2 110.9(3) 20 .
O13 Co1 O2R Co2 -69.7(3) 21 .
O1R Co1 O2R Co2 20.7(3) . .
O23 Co1 O2R Co2 -157.6(3) . .
O1W Co1 O2R Co2 5.7(26) . .
O14 Co2 O2R C22 74.0(54) . .
O1R Co2 O2R C22 144.2(9) . .
O23 Co2 O2R C22 -120.9(9) 21 .
O15 Co2 O2R C22 50.9(9) . .
O1W Co2 O2R C22 -41.2(9) 21 .
O14 Co2 O2R Co1 -91.0(53) . .
O1R Co2 O2R Co1 -20.9(3) . .
O23 Co2 O2R Co1 74.0(3) 21 .
O15 Co2 O2R Co1 -114.2(3) . .
O1W Co2 O2R Co1 153.7(3) 21 .
O2R C22 C32 C42 -179.4(12) . .
N2R C22 C32 C42 1.4(20) . .
C22 C32 C42 C52 -1.8(22) . .
C32 C42 C52 C62 0.4(24) . .
C22 N2R C62 C52 -1.9(24) . .
C22 N2R C62 Cl2 178.9(10) . .
C42 C52 C62 N2R 1.5(27) . .
C42 C52 C62 Cl2 -179.3(12) . .
O24 Co1 O23 C33 139.9(10) 20 .
O13 Co1 O23 C33 -41.5(10) 21 .
O2R Co1 O23 C33 46.7(11) . .
O1R Co1 O23 C33 -118.7(24) . .
O1W Co1 O23 C33 -131.3(10) . .
O24 Co1 O23 Co2 -66.2(3) 20 20
O13 Co1 O23 Co2 112.5(3) 21 20
O2R Co1 O23 Co2 -159.4(3) . 20
O1R Co1 O23 Co2 35.2(26) . 20
O1W Co1 O23 Co2 22.6(3) . 20
Co1 O13 C33 O23 -5.1(20) 20 .
Co1 O13 C33 C43 172.0(8) 20 .
Co2 O23 C33 O13 0.7(18) 20 .
Co1 O23 C33 O13 148.3(9) . .
Co2 O23 C33 C43 -176.3(8) 20 .
Co1 O23 C33 C43 -28.8(17) . .
O1R Co2 O14 C34 131.2(10) . .
O23 Co2 O14 C34 35.8(10) 21 .
O2R Co2 O14 C34 -159.2(48) . .
O15 Co2 O14 C34 -136.0(10) . .
O1W Co2 O14 C34 -43.9(10) 21 .
Co1 O24 C34 O14 -3.8(19) 21 .
Co1 O24 C34 C44 175.3(8) 21 .
Co2 O14 C34 O24 5.0(19) . .
Co2 O14 C34 C44 -174.1(8) . .
O24 Co1 O1W Co2 69.2(3) 20 20
O13 Co1 O1W Co2 -110.0(3) 21 20
O2R Co1 O1W Co2 174.6(23) . 20
O1R Co1 O1W Co2 159.8(3) . 20
O23 Co1 O1W Co2 -21.7(3) . 20
O14 Co2 O15 C25 68.0(14) . .
O1R Co2 O15 C25 167.5(14) . .
O23 Co2 O15 C25 -35.3(27) 21 .
O2R Co2 O15 C25 -113.3(14) . .
O1W Co2 O15 C25 -22.1(14) 21 .
O14 Co2 O15 C55 -134.0(10) . .
O1R Co2 O15 C55 -34.5(10) . .
O23 Co2 O15 C55 122.7(20) 21 .
O2R Co2 O15 C55 44.6(10) . .
O1W Co2 O15 C55 135.9(10) 21 .
O14 Co2 O15 C25' 31.1(15) . .
O1R Co2 O15 C25' 130.6(14) . .
O23 Co2 O15 C25' -72.2(27) 21 .
O2R Co2 O15 C25' -150.3(14) . .
O1W Co2 O15 C25' -59.0(14) 21 .
C55 O15 C25 C35 -0.6(28) . .
C25' O15 C25 C35 -92.4(31) . .
Co2 O15 C25 C35 161.9(22) . .
O15 C25 C35 C45 -14.5(36) . .
C25 C35 C45 C55 24.1(35) . .
C25 O15 C25' C35' 73.3(24) . .
C55 O15 C25' C35' -23.7(23) . .
Co2 O15 C25' C35' 168.1(16) . .
O15 C25' C35' C45' 31.3(29) . .
C25' C35' C45' C55 -26.5(31) . .
C35' C45' C55 C45 -81.7(26) . .
C35' C45' C55 O15 12.2(28) . .
C35 C45 C55 C45' 74.6(24) . .
C35 C45 C55 O15 -24.7(26) . .
C25 O15 C55 C45' -25.3(22) . .
C25' O15 C55 C45' 6.8(23) . .
Co2 O15 C55 C45' 174.2(16) . .
C25 O15 C55 C45 15.7(20) . .
C25' O15 C55 C45 47.9(20) . .
Co2 O15 C55 C45 -144.8(13) . .
C56 O16 C26 C36 27.9(24) . .
O16 C26 C36 C46 -26.9(25) . .
C26 C36 C46 C56 15.5(28) . .
C36 C46 C56 O16 1.2(29) . .
C26 O16 C56 C46 -17.3(26) . .
C27 O17 C27 O17 -66.4(18) 17_554 17_554
C27 O17 C27 C37 26.0(25) 17_554 .
O17 C27 C37 C37 42.5(50) 17_554 17_554
O17 C27 C37 C37 -0.8(54) . 17_554
