#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:26:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180039 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/33/7033397.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_7033397
loop_
_publ_author_name
'Zhang, Yuan-Zhu'
'Brown, Andrew J.'
'Meng, Yin-Shan'
'Sun, Hao-Ling'
'Gao, Song'
_publ_section_title
;
 Linear trinuclear cobalt(ii) single molecule magnet.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2865
_journal_page_last               2870
_journal_paper_doi               10.1039/c4dt03545c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C100 H92 B2 Co3 N8 O8'
_chemical_formula_weight         1732.23
_chemical_name_common            Co3-BPh4
_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
_audit_update_record
;
2014-12-09 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                72.292(2)
_cell_angle_beta                 67.952(2)
_cell_angle_gamma                69.590(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5855(5)
_cell_length_b                   14.4488(6)
_cell_length_c                   15.1235(8)
_cell_measurement_reflns_used    20303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     2154.99(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  CrystalMaker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1345
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29358
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             903
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0484
_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)+(0.0379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3147
_reflns_number_total             7538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03545c2.cif
_cod_data_source_block           1-co3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033397.cif.
;
_cod_original_cell_volume        2154.99(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033397
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_av_unetl/netl     0.1896
#END Tags that were not found in dictionaries
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 0.0000 0.0000 0.5000 0.0452(3) Uani 1 2 d S . .
Co2 Co -0.04945(6) -0.20016(5) 0.52262(4) 0.0523(2) Uani 1 1 d . . .
O1 O 0.1573(2) 0.0499(2) 0.46540(18) 0.0476(8) Uani 1 1 d . . .
O2 O 0.0857(2) -0.1572(2) 0.54495(18) 0.0480(8) Uani 1 1 d . . .
O3 O 0.0750(3) -0.3413(2) 0.4869(2) 0.0779(10) Uani 1 1 d . . .
N1 N 0.0685(3) -0.0316(2) 0.3580(2) 0.0413(9) Uani 1 1 d . . .
N2 N -0.0509(3) -0.1432(3) 0.3783(2) 0.0501(10) Uani 1 1 d . . .
N3 N -0.1043(3) -0.2598(3) 0.6663(2) 0.0516(10) Uani 1 1 d . . .
N4 N -0.2223(4) -0.2801(3) 0.5898(3) 0.0614(11) Uani 1 1 d . . .
B1 B -0.3772(5) -0.3120(4) 1.0916(3) 0.0436(13) Uani 1 1 d . . .
C1 C 0.2703(4) 0.0293(3) 0.3947(3) 0.0469(11) Uani 1 1 d . . .
C2 C 0.3790(4) 0.0412(3) 0.4031(3) 0.0613(13) Uani 1 1 d . . .
H2A H 0.3733 0.0610 0.4580 0.074 Uiso 1 1 calc R . .
C3 C 0.4962(4) 0.0240(4) 0.3306(4) 0.0710(15) Uani 1 1 d . . .
H3A H 0.5687 0.0310 0.3381 0.085 Uiso 1 1 calc R . .
C4 C 0.5068(5) -0.0034(4) 0.2477(3) 0.0674(15) Uani 1 1 d . . .
H4A H 0.5850 -0.0127 0.1984 0.081 Uiso 1 1 calc R . .
C5 C 0.4010(4) -0.0168(3) 0.2389(3) 0.0595(13) Uani 1 1 d . . .
H5A H 0.4081 -0.0352 0.1829 0.071 Uiso 1 1 calc R . .
C6 C 0.2818(4) -0.0035(3) 0.3124(3) 0.0464(11) Uani 1 1 d . . .
C7 C 0.1805(4) -0.0267(3) 0.2978(3) 0.0498(12) Uani 1 1 d . . .
H7A H 0.1979 -0.0399 0.2370 0.060 Uiso 1 1 calc R . .
C8 C -0.0099(4) -0.0607(4) 0.3232(3) 0.0475(12) Uani 1 1 d . . .
C9 C -0.0425(4) -0.0073(4) 0.2393(3) 0.0590(13) Uani 1 1 d . . .
H9A H -0.0144 0.0499 0.2033 0.071 Uiso 1 1 calc R . .
C10 C -0.1178(4) -0.0409(4) 0.2101(3) 0.0685(15) Uani 1 1 d . . .
H10A H -0.1422 -0.0055 0.1545 0.082 Uiso 1 1 calc R . .
C11 C -0.1571(5) -0.1270(4) 0.2635(4) 0.0711(15) Uani 1 1 d . . .
H11A H -0.2049 -0.1523 0.2436 0.085 Uiso 1 1 calc R . .
C12 C -0.1227(4) -0.1735(4) 0.3467(3) 0.0623(14) Uani 1 1 d . . .
H12A H -0.1512 -0.2301 0.3840 0.075 Uiso 1 1 calc R . .
C13 C 0.1271(4) -0.1916(3) 0.6222(3) 0.0503(12) Uani 1 1 d . . .
C14 C 0.2430(5) -0.1754(3) 0.6157(3) 0.0619(13) Uani 1 1 d . . .
H14A H 0.2880 -0.1413 0.5572 0.074 Uiso 1 1 calc R . .
C15 C 0.2923(5) -0.2084(4) 0.6935(4) 0.0744(15) Uani 1 1 d . . .
H15A H 0.3702 -0.1973 0.6858 0.089 Uiso 1 1 calc R . .
C16 C 0.2281(6) -0.2575(4) 0.7822(4) 0.0778(16) Uani 1 1 d . . .
H16A H 0.2608 -0.2786 0.8347 0.093 Uiso 1 1 calc R . .
C17 C 0.1152(5) -0.2745(4) 0.7912(3) 0.0692(14) Uani 1 1 d . . .
H17A H 0.0713 -0.3078 0.8507 0.083 Uiso 1 1 calc R . .
C18 C 0.0629(4) -0.2433(3) 0.7134(3) 0.0545(12) Uani 1 1 d . . .
C19 C -0.0526(5) -0.2720(3) 0.7315(3) 0.0628(14) Uani 1 1 d . . .
H19A H -0.0919 -0.3013 0.7948 0.075 Uiso 1 1 calc R . .
C20 C -0.2082(4) -0.2971(3) 0.6779(3) 0.0558(13) Uani 1 1 d . . .
C21 C -0.2824(5) -0.3446(4) 0.7625(3) 0.0709(15) Uani 1 1 d . . .
H21A H -0.2698 -0.3537 0.8221 0.085 Uiso 1 1 calc R . .
C22 C -0.3756(5) -0.3780(4) 0.7556(4) 0.0872(18) Uani 1 1 d . . .
H22A H -0.4282 -0.4100 0.8110 0.105 Uiso 1 1 calc R . .
C23 C -0.3903(5) -0.3637(4) 0.6666(5) 0.0886(18) Uani 1 1 d . . .
H23A H -0.4523 -0.3864 0.6605 0.106 Uiso 1 1 calc R . .
C24 C -0.3118(5) -0.3151(4) 0.5859(4) 0.0878(18) Uani 1 1 d . . .
H24A H -0.3221 -0.3063 0.5255 0.105 Uiso 1 1 calc R . .
C25 C -0.2992(4) -0.4036(3) 1.0311(3) 0.0399(11) Uani 1 1 d . . .
C26 C -0.3625(4) -0.4707(3) 1.0323(3) 0.0520(12) Uani 1 1 d . . .
H26A H -0.4501 -0.4604 1.0660 0.062 Uiso 1 1 calc R . .
C27 C -0.3010(5) -0.5520(3) 0.9857(3) 0.0627(14) Uani 1 1 d . . .
H27A H -0.3474 -0.5946 0.9887 0.075 Uiso 1 1 calc R . .
C28 C -0.1714(5) -0.5695(3) 0.9349(3) 0.0628(14) Uani 1 1 d . . .
H28A H -0.1298 -0.6238 0.9035 0.075 Uiso 1 1 calc R . .
C29 C -0.1041(4) -0.5059(3) 0.9312(3) 0.0575(13) Uani 1 1 d . . .
H29A H -0.0166 -0.5167 0.8969 0.069 Uiso 1 1 calc R . .
C30 C -0.1677(4) -0.4251(3) 0.9790(3) 0.0473(11) Uani 1 1 d . . .
H30A H -0.1202 -0.3833 0.9760 0.057 Uiso 1 1 calc R . .
C31 C -0.2988(4) -0.2251(3) 1.0551(3) 0.0397(11) Uani 1 1 d . . .
C32 C -0.3424(4) -0.1256(4) 1.0102(3) 0.0479(12) Uani 1 1 d . . .
H32A H -0.4210 -0.1060 0.9976 0.058 Uiso 1 1 calc R . .
C33 C -0.1808(4) -0.2471(3) 1.0721(3) 0.0542(12) Uani 1 1 d . . .
H33A H -0.1484 -0.3114 1.1047 0.065 Uiso 1 1 calc R . .
C34 C -0.1098(4) -0.1776(4) 1.0425(3) 0.0640(14) Uani 1 1 d . . .
H34A H -0.0297 -0.1970 1.0528 0.077 Uiso 1 1 calc R . .
C35 C -0.1557(5) -0.0812(4) 0.9984(3) 0.0597(14) Uani 1 1 d . . .
H35A H -0.1080 -0.0345 0.9788 0.072 Uiso 1 1 calc R . .
C36 C -0.2742(5) -0.0542(3) 0.9834(3) 0.0547(13) Uani 1 1 d . . .
H36A H -0.3085 0.0118 0.9553 0.066 Uiso 1 1 calc R . .
C37 C -0.4317(5) -0.2908(4) 1.2718(4) 0.0730(15) Uani 1 1 d . . .
H37A H -0.4552 -0.2218 1.2473 0.088 Uiso 1 1 calc R . .
C38 C -0.4415(5) -0.3237(5) 1.3696(4) 0.0910(19) Uani 1 1 d . . .
H38A H -0.4720 -0.2770 1.4095 0.109 Uiso 1 1 calc R . .
C39 C -0.4068(6) -0.4239(6) 1.4079(4) 0.099(2) Uani 1 1 d . . .
H39A H -0.4118 -0.4463 1.4734 0.119 Uiso 1 1 calc R . .
C40 C -0.3641(6) -0.4911(5) 1.3474(4) 0.097(2) Uani 1 1 d . . .
H40A H -0.3417 -0.5599 1.3726 0.117 Uiso 1 1 calc R . .
C41 C -0.3541(4) -0.4577(4) 1.2498(3) 0.0674(14) Uani 1 1 d . . .
H41A H -0.3233 -0.5050 1.2105 0.081 Uiso 1 1 calc R . .
C42 C -0.3879(4) -0.3570(4) 1.2083(3) 0.0509(12) Uani 1 1 d . . .
C43 C -0.5200(4) -0.2642(3) 1.0752(3) 0.0459(11) Uani 1 1 d . . .
C44 C -0.6378(5) -0.2599(3) 1.1490(3) 0.0666(14) Uani 1 1 d . . .
H44A H -0.6377 -0.2826 1.2135 0.080 Uiso 1 1 calc R . .
C45 C -0.7555(5) -0.2225(4) 1.1289(5) 0.0804(18) Uani 1 1 d . . .
H45A H -0.8320 -0.2212 1.1799 0.096 Uiso 1 1 calc R . .
C46 C -0.7600(6) -0.1883(4) 1.0367(6) 0.0855(19) Uani 1 1 d . . .
H46A H -0.8390 -0.1634 1.0239 0.103 Uiso 1 1 calc R . .
C47 C -0.6476(6) -0.1906(3) 0.9620(4) 0.0706(15) Uani 1 1 d . . .
H47A H -0.6499 -0.1667 0.8981 0.085 Uiso 1 1 calc R . .
C48 C -0.5302(4) -0.2286(3) 0.9813(3) 0.0527(12) Uani 1 1 d . . .
H48A H -0.4548 -0.2304 0.9292 0.063 Uiso 1 1 calc R . .
C49 C 0.2093(4) -0.3424(3) 0.4209(3) 0.129(3) Uani 1 1 d . . .
H49A H 0.2554 -0.4096 0.4104 0.194 Uiso 1 1 calc R . .
H49B H 0.2530 -0.3205 0.4504 0.194 Uiso 1 1 calc R . .
H49C H 0.2054 -0.2979 0.3597 0.194 Uiso 1 1 calc R . .
O1S O 0.0253(4) -0.5612(3) 0.6841(3) 0.263(3) Uani 1 1 d RU . .
C1S C 0.0922(4) -0.4961(3) 0.6413(3) 0.122(4) Uani 0.50 1 d PRU A 1
H1SA H 0.1122 -0.4781 0.6889 0.183 Uiso 0.50 1 d PR B 1
H1SB H 0.1708 -0.5248 0.5953 0.183 Uiso 0.50 1 d PR C 1
H1SC H 0.0432 -0.4371 0.6078 0.183 Uiso 0.50 1 d PR D 1
C1S' C 0.0524(4) -0.5329(3) 0.5887(3) 0.142(5) Uani 0.50 1 d PRU A 2
H1SD H 0.0157 -0.5674 0.5653 0.212 Uiso 0.50 1 d PR E 2
H1SE H 0.0167 -0.4615 0.5719 0.212 Uiso 0.50 1 d PR F 2
H1SF H 0.1444 -0.5492 0.5594 0.212 Uiso 0.50 1 d PR G 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'
B B 0.0013 0.0007 '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
O1 Co1 O1 180.00(13) . 2_556
O1 Co1 N1 88.29(11) . .
O1 Co1 N1 91.71(11) 2_556 .
O1 Co1 N1 91.71(11) . 2_556
O1 Co1 N1 88.29(11) 2_556 2_556
N1 Co1 N1 180.0 . 2_556
O1 Co1 O2 82.09(10) . 2_556
O1 Co1 O2 97.91(10) 2_556 2_556
N1 Co1 O2 94.66(11) . 2_556
N1 Co1 O2 85.34(11) 2_556 2_556
O1 Co1 O2 97.91(10) . .
O1 Co1 O2 82.09(10) 2_556 .
N1 Co1 O2 85.34(11) . .
N1 Co1 O2 94.66(11) 2_556 .
O2 Co1 O2 180.00(15) 2_556 .
N3 Co2 O2 88.41(13) . .
N3 Co2 N2 161.30(15) . .
O2 Co2 N2 109.48(13) . .
N3 Co2 O1 96.22(12) . 2_556
O2 Co2 O1 82.40(10) . 2_556
N2 Co2 O1 81.31(12) . 2_556
N3 Co2 O3 92.86(13) . .
O2 Co2 O3 95.76(12) . .
N2 Co2 O3 90.75(13) . .
O1 Co2 O3 170.67(11) 2_556 .
N3 Co2 N4 59.88(14) . .
O2 Co2 N4 148.29(12) . .
N2 Co2 N4 102.06(14) . .
O1 Co2 N4 99.51(11) 2_556 .
O3 Co2 N4 86.89(13) . .
C1 O1 Co1 128.5(3) . .
C1 O1 Co2 121.4(2) . 2_556
Co1 O1 Co2 94.30(11) . 2_556
C13 O2 Co2 126.1(3) . .
C13 O2 Co1 121.9(3) . .
Co2 O2 Co1 93.02(11) . .
C49 O3 Co2 117.3(2) . .
C7 N1 C8 115.2(3) . .
C7 N1 Co1 124.0(3) . .
C8 N1 Co1 120.8(2) . .
C12 N2 C8 117.0(4) . .
C12 N2 Co2 118.1(3) . .
C8 N2 Co2 122.9(3) . .
C19 N3 C20 126.2(4) . .
C19 N3 Co2 129.9(3) . .
C20 N3 Co2 103.5(3) . .
C24 N4 C20 116.1(4) . .
C24 N4 Co2 154.9(3) . .
C20 N4 Co2 88.9(3) . .
C43 B1 C25 107.5(4) . .
C43 B1 C31 110.8(4) . .
C25 B1 C31 111.5(3) . .
C43 B1 C42 111.6(3) . .
C25 B1 C42 109.4(4) . .
C31 B1 C42 106.1(3) . .
O1 C1 C2 118.8(4) . .
O1 C1 C6 122.5(4) . .
C2 C1 C6 118.8(4) . .
C1 C2 C3 120.7(4) . .
C4 C3 C2 120.8(5) . .
C5 C4 C3 119.2(4) . .
C4 C5 C6 121.6(4) . .
C5 C6 C1 118.8(4) . .
C5 C6 C7 116.4(4) . .
C1 C6 C7 124.8(4) . .
N1 C7 C6 128.4(4) . .
N2 C8 C9 122.5(4) . .
N2 C8 N1 115.5(4) . .
C9 C8 N1 122.0(4) . .
C10 C9 C8 118.4(5) . .
C9 C10 C11 120.1(5) . .
C12 C11 C10 117.3(5) . .
N2 C12 C11 124.6(5) . .
O2 C13 C14 118.6(4) . .
O2 C13 C18 125.2(4) . .
C14 C13 C18 116.1(4) . .
C15 C14 C13 122.1(5) . .
C16 C15 C14 121.2(5) . .
C17 C16 C15 118.3(5) . .
C16 C17 C18 122.3(5) . .
C17 C18 C13 120.0(4) . .
C17 C18 C19 116.2(4) . .
C13 C18 C19 123.7(4) . .
N3 C19 C18 124.3(4) . .
N4 C20 C21 124.4(5) . .
N4 C20 N3 107.7(4) . .
C21 C20 N3 127.9(5) . .
C22 C21 C20 117.6(5) . .
C23 C22 C21 119.3(5) . .
C22 C23 C24 119.0(5) . .
N4 C24 C23 123.5(5) . .
C26 C25 C30 114.4(4) . .
C26 C25 B1 120.4(4) . .
C30 C25 B1 125.2(4) . .
C27 C26 C25 123.2(4) . .
C28 C27 C26 120.0(5) . .
C29 C28 C27 119.4(4) . .
C28 C29 C30 119.6(4) . .
C29 C30 C25 123.4(4) . .
C32 C31 C33 114.3(4) . .
C32 C31 B1 125.4(4) . .
C33 C31 B1 120.3(4) . .
C36 C32 C31 123.2(4) . .
C34 C33 C31 123.0(4) . .
C35 C34 C33 120.8(5) . .
C34 C35 C36 118.7(4) . .
C35 C36 C32 120.0(5) . .
C38 C37 C42 122.5(5) . .
C39 C38 C37 120.5(5) . .
C38 C39 C40 118.4(5) . .
C39 C40 C41 120.8(6) . .
C42 C41 C40 122.5(5) . .
C41 C42 C37 115.3(4) . .
C41 C42 B1 124.8(4) . .
C37 C42 B1 119.9(4) . .
C48 C43 C44 114.8(4) . .
C48 C43 B1 119.8(4) . .
C44 C43 B1 125.3(4) . .
C45 C44 C43 121.9(5) . .
C46 C45 C44 120.9(5) . .
C45 C46 C47 119.4(6) . .
C46 C47 C48 120.1(5) . .
C47 C48 C43 122.9(4) . .
C1S O1S C1S' 62.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.022(3) .
Co1 O1 2.022(3) 2_556
Co1 N1 2.124(3) .
Co1 N1 2.124(3) 2_556
Co1 O2 2.145(3) 2_556
Co1 O2 2.145(3) .
Co2 N3 2.018(3) .
Co2 O2 2.038(3) .
Co2 N2 2.089(3) .
Co2 O1 2.118(3) 2_556
Co2 O3 2.137(3) .
Co2 N4 2.397(4) .
O1 C1 1.348(4) .
O1 Co2 2.118(3) 2_556
O2 C13 1.320(5) .
O3 C49 1.497(4) .
N1 C7 1.286(4) .
N1 C8 1.429(5) .
N2 C12 1.338(5) .
N2 C8 1.355(5) .
N3 C19 1.276(5) .
N3 C20 1.417(5) .
N4 C24 1.328(6) .
N4 C20 1.341(5) .
B1 C43 1.638(6) .
B1 C25 1.640(6) .
B1 C31 1.643(6) .
B1 C42 1.657(6) .
C1 C2 1.384(5) .
C1 C6 1.408(5) .
C2 C3 1.385(5) .
C3 C4 1.378(6) .
C4 C5 1.363(6) .
C5 C6 1.404(5) .
C6 C7 1.432(5) .
C8 C9 1.382(5) .
C9 C10 1.381(6) .
C10 C11 1.384(6) .
C11 C12 1.368(6) .
C13 C14 1.405(5) .
C13 C18 1.417(5) .
C14 C15 1.383(6) .
C15 C16 1.378(6) .
C16 C17 1.363(6) .
C17 C18 1.405(6) .
C18 C19 1.442(6) .
C20 C21 1.377(5) .
C21 C22 1.374(6) .
C22 C23 1.364(6) .
C23 C24 1.379(6) .
C25 C26 1.398(5) .
C25 C30 1.399(5) .
C26 C27 1.388(5) .
C27 C28 1.377(5) .
C28 C29 1.375(6) .
C29 C30 1.393(5) .
C31 C32 1.393(5) .
C31 C33 1.395(5) .
C32 C36 1.387(5) .
C33 C34 1.382(5) .
C34 C35 1.361(6) .
C35 C36 1.376(6) .
C37 C38 1.382(6) .
C37 C42 1.396(5) .
C38 C39 1.361(7) .
C39 C40 1.376(7) .
C40 C41 1.379(6) .
C41 C42 1.377(6) .
C43 C48 1.391(5) .
C43 C44 1.398(5) .
C44 C45 1.393(7) .
C45 C46 1.345(7) .
C46 C47 1.363(7) .
C47 C48 1.385(6) .
O1S C1S 1.2902 .
O1S C1S' 1.3186 .
