#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309532.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_4309532
loop_
_publ_author_name
'Subramanya Gupta Sreerama'
'Samudranil Pal'
_publ_section_title
;
Dinuclear Triple Helicates with Diazine Ligands: X-ray Structural,
Electrochemical, and Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6299
_journal_page_last               6307
_journal_paper_doi               10.1021/ic050704f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H46 Co2 N8 O9'
_chemical_formula_weight         996.79
_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                62.8450(10)
_cell_angle_beta                 66.8460(10)
_cell_angle_gamma                65.9400(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5167(8)
_cell_length_b                   14.8098(9)
_cell_length_c                   15.1124(9)
_cell_measurement_reflns_used    6231
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.61
_cell_volume                     2200.8(2)
_computing_cell_refinement       'Bruker SMART (2003)'
_computing_data_collection       'Bruker SMART (2003) '
_computing_data_reduction        'Bruker SAINT-Plus (2003)'
_computing_molecular_graphics    'ORTEX6a (McArdle,1995), PLATON (Spek,2002)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.730
_diffrn_measured_fraction_theta_max 0.730
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18608
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         7991
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0510
_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)+(0.0427P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                4560
_reflns_number_total             7991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050704fsi20050505_023049_1.cif
_cod_data_source_block           '[Co2(salhn)3].2(CH3)2NCHO.H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309532
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 0.33846(4) 0.08554(4) 0.30836(3) 0.03163(13) Uani 1 1 d . . .
Co2 Co 0.51917(4) -0.14644(4) 0.26846(3) 0.03181(13) Uani 1 1 d . . .
O1 O 0.2872(2) 0.1069(2) 0.43545(18) 0.0402(6) Uani 1 1 d . . .
O2 O 0.5208(2) -0.1939(2) 0.17009(18) 0.0408(6) Uani 1 1 d . . .
O3 O 0.3674(2) 0.21940(19) 0.24268(19) 0.0402(6) Uani 1 1 d . . .
O4 O 0.5259(2) -0.28389(19) 0.36572(18) 0.0389(6) Uani 1 1 d . . .
O5 O 0.1799(2) 0.1565(2) 0.29232(18) 0.0390(6) Uani 1 1 d . . .
O6 O 0.6887(2) -0.1907(2) 0.2320(2) 0.0428(6) Uani 1 1 d . . .
O7 O 0.8045(4) -0.6920(4) 0.4341(4) 0.1019(14) Uani 1 1 d . . .
O8 O 0.8775(6) -0.5397(6) 0.8252(5) 0.143(2) Uani 1 1 d . . .
O9 O 0.7641(6) -0.4753(6) 0.9868(5) 0.177(3) Uani 1 1 d D . .
H9A H 0.7489 -0.5416 1.0363 0.265 Uiso 1 1 d RD . .
H9B H 0.7923 -0.4841 0.9215 0.265 Uiso 1 1 d RD . .
N1 N 0.2941(3) -0.0445(2) 0.3737(2) 0.0309(6) Uani 1 1 d . . .
N2 N 0.3467(3) -0.1126(2) 0.3167(2) 0.0316(6) Uani 1 1 d . . .
N3 N 0.4973(3) 0.0136(2) 0.3294(2) 0.0332(6) Uani 1 1 d . . .
N4 N 0.5280(3) -0.0975(2) 0.3623(2) 0.0336(6) Uani 1 1 d . . .
N5 N 0.3972(3) 0.0692(2) 0.1774(2) 0.0325(6) Uani 1 1 d . . .
N6 N 0.5101(3) -0.0081(2) 0.1637(2) 0.0326(6) Uani 1 1 d . . .
N7 N 0.7249(4) -0.5524(4) 0.3063(4) 0.0760(13) Uani 1 1 d . . .
N8 N 0.9368(6) -0.4513(5) 0.6600(6) 0.114(2) Uani 1 1 d . . .
C1 C 0.2051(3) 0.0693(3) 0.5153(3) 0.0373(8) Uani 1 1 d . . .
C2 C 0.1560(3) 0.1104(3) 0.5952(3) 0.0439(9) Uani 1 1 d . . .
H2 H 0.1812 0.1645 0.5890 0.053 Uiso 1 1 calc R . .
C3 C 0.0709(4) 0.0713(4) 0.6827(3) 0.0518(10) Uani 1 1 d . . .
H3 H 0.0392 0.1007 0.7337 0.062 Uiso 1 1 calc R . .
C4 C 0.0317(4) -0.0102(4) 0.6966(3) 0.0541(11) Uani 1 1 d . . .
H4 H -0.0259 -0.0351 0.7558 0.065 Uiso 1 1 calc R . .
C5 C 0.0792(4) -0.0537(4) 0.6214(3) 0.0501(10) Uani 1 1 d . . .
H5 H 0.0534 -0.1086 0.6301 0.060 Uiso 1 1 calc R . .
C6 C 0.1662(3) -0.0167(3) 0.5316(3) 0.0382(8) Uani 1 1 d . . .
C7 C 0.2200(3) -0.0740(3) 0.4634(3) 0.0369(8) Uani 1 1 d . . .
H7 H 0.2010 -0.1364 0.4842 0.044 Uiso 1 1 calc R . .
C8 C 0.2780(3) -0.1484(3) 0.3043(3) 0.0343(8) Uani 1 1 d . . .
H8 H 0.1963 -0.1321 0.3380 0.041 Uiso 1 1 calc R . .
C9 C 0.3179(3) -0.2114(3) 0.2426(3) 0.0371(8) Uani 1 1 d . . .
C10 C 0.2321(4) -0.2508(3) 0.2432(3) 0.0484(10) Uani 1 1 d . . .
H10 H 0.1552 -0.2403 0.2876 0.058 Uiso 1 1 calc R . .
C11 C 0.2602(5) -0.3042(4) 0.1796(4) 0.0585(12) Uani 1 1 d . . .
H11 H 0.2029 -0.3294 0.1800 0.070 Uiso 1 1 calc R . .
C12 C 0.3745(5) -0.3200(4) 0.1150(3) 0.0599(13) Uani 1 1 d . . .
H12 H 0.3939 -0.3562 0.0716 0.072 Uiso 1 1 calc R . .
C13 C 0.4608(4) -0.2837(3) 0.1130(3) 0.0512(10) Uani 1 1 d . . .
H13 H 0.5374 -0.2961 0.0687 0.061 Uiso 1 1 calc R . .
C14 C 0.4352(4) -0.2281(3) 0.1770(3) 0.0384(8) Uani 1 1 d . . .
C15 C 0.4707(3) 0.2395(3) 0.2134(3) 0.0369(8) Uani 1 1 d . . .
C16 C 0.4773(4) 0.3434(3) 0.1521(3) 0.0434(9) Uani 1 1 d . . .
H16 H 0.4084 0.3952 0.1335 0.052 Uiso 1 1 calc R . .
C17 C 0.5810(5) 0.3701(4) 0.1197(4) 0.0613(12) Uani 1 1 d . . .
H17 H 0.5822 0.4395 0.0787 0.074 Uiso 1 1 calc R . .
C18 C 0.6870(5) 0.2951(4) 0.1468(5) 0.0821(17) Uani 1 1 d . . .
H18 H 0.7579 0.3144 0.1243 0.098 Uiso 1 1 calc R . .
C19 C 0.6842(5) 0.1954(4) 0.2055(4) 0.0711(15) Uani 1 1 d . . .
H19 H 0.7541 0.1450 0.2235 0.085 Uiso 1 1 calc R . .
C20 C 0.5761(4) 0.1651(3) 0.2409(3) 0.0469(10) Uani 1 1 d . . .
C21 C 0.5854(3) 0.0552(3) 0.2961(3) 0.0418(9) Uani 1 1 d . . .
H21 H 0.6597 0.0104 0.3091 0.050 Uiso 1 1 calc R . .
C22 C 0.5599(3) -0.1548(3) 0.4476(3) 0.0364(8) Uani 1 1 d . . .
H22 H 0.5636 -0.1208 0.4845 0.044 Uiso 1 1 calc R . .
C23 C 0.5893(3) -0.2662(3) 0.4878(3) 0.0364(8) Uani 1 1 d . . .
C24 C 0.6337(4) -0.3203(3) 0.5771(3) 0.0508(10) Uani 1 1 d . . .
H24 H 0.6435 -0.2819 0.6063 0.061 Uiso 1 1 calc R . .
C25 C 0.6615(5) -0.4251(4) 0.6196(3) 0.0610(12) Uani 1 1 d . . .
H25 H 0.6918 -0.4591 0.6775 0.073 Uiso 1 1 calc R . .
C26 C 0.6456(4) -0.4845(3) 0.5779(3) 0.0553(11) Uani 1 1 d . . .
H26 H 0.6655 -0.5577 0.6079 0.066 Uiso 1 1 calc R . .
C27 C 0.6011(4) -0.4349(3) 0.4935(3) 0.0444(9) Uani 1 1 d . . .
H27 H 0.5906 -0.4755 0.4670 0.053 Uiso 1 1 calc R . .
C28 C 0.5705(3) -0.3249(3) 0.4450(3) 0.0351(8) Uani 1 1 d . . .
C29 C 0.1536(3) 0.2107(3) 0.2039(3) 0.0351(8) Uani 1 1 d . . .
C30 C 0.0370(3) 0.2837(3) 0.2019(3) 0.0463(9) Uani 1 1 d . . .
H30 H -0.0170 0.2917 0.2628 0.056 Uiso 1 1 calc R . .
C31 C 0.0032(4) 0.3416(4) 0.1126(3) 0.0524(10) Uani 1 1 d . . .
H31 H -0.0734 0.3893 0.1136 0.063 Uiso 1 1 calc R . .
C32 C 0.0788(4) 0.3320(4) 0.0205(3) 0.0562(11) Uani 1 1 d . . .
H32 H 0.0539 0.3733 -0.0399 0.067 Uiso 1 1 calc R . .
C33 C 0.1901(4) 0.2618(3) 0.0187(3) 0.0485(10) Uani 1 1 d . . .
H33 H 0.2407 0.2542 -0.0434 0.058 Uiso 1 1 calc R . .
C34 C 0.2306(3) 0.2003(3) 0.1090(3) 0.0371(8) Uani 1 1 d . . .
C35 C 0.3456(3) 0.1238(3) 0.1019(3) 0.0352(8) Uani 1 1 d . . .
H35 H 0.3860 0.1124 0.0398 0.042 Uiso 1 1 calc R . .
C36 C 0.5993(3) 0.0231(3) 0.0902(3) 0.0366(8) Uani 1 1 d . . .
H36 H 0.5829 0.0918 0.0433 0.044 Uiso 1 1 calc R . .
C37 C 0.7214(3) -0.0416(3) 0.0769(3) 0.0386(8) Uani 1 1 d . . .
C38 C 0.8094(4) 0.0018(4) -0.0117(3) 0.0497(10) Uani 1 1 d . . .
H38 H 0.7849 0.0680 -0.0599 0.060 Uiso 1 1 calc R . .
C39 C 0.9296(4) -0.0537(4) -0.0259(3) 0.0582(12) Uani 1 1 d . . .
H39 H 0.9860 -0.0258 -0.0844 0.070 Uiso 1 1 calc R . .
C40 C 0.9663(4) -0.1500(4) 0.0457(3) 0.0554(11) Uani 1 1 d . . .
H40 H 1.0480 -0.1866 0.0351 0.066 Uiso 1 1 calc R . .
C41 C 0.8867(4) -0.1938(4) 0.1324(3) 0.0498(10) Uani 1 1 d . . .
H41 H 0.9154 -0.2582 0.1809 0.060 Uiso 1 1 calc R . .
C42 C 0.7603(3) -0.1426(3) 0.1498(3) 0.0370(8) Uani 1 1 d . . .
C43 C 0.7317(6) -0.6475(6) 0.3780(5) 0.0887(19) Uani 1 1 d . . .
H43 H 0.6799 -0.6836 0.3876 0.106 Uiso 1 1 calc R . .
C44 C 0.8043(7) -0.4917(6) 0.2844(5) 0.115(2) Uani 1 1 d . . .
H44A H 0.8435 -0.5225 0.3390 0.172 Uiso 1 1 calc R . .
H44B H 0.7578 -0.4202 0.2788 0.172 Uiso 1 1 calc R . .
H44C H 0.8644 -0.4922 0.2208 0.172 Uiso 1 1 calc R . .
C45 C 0.6360(7) -0.4991(8) 0.2481(6) 0.129(3) Uani 1 1 d . . .
H45A H 0.5827 -0.5418 0.2718 0.193 Uiso 1 1 calc R . .
H45B H 0.6755 -0.4875 0.1766 0.193 Uiso 1 1 calc R . .
H45C H 0.5901 -0.4324 0.2571 0.193 Uiso 1 1 calc R . .
C46 C 0.8776(8) -0.4553(7) 0.7512(9) 0.117(3) Uani 1 1 d . . .
H46 H 0.8323 -0.3923 0.7630 0.140 Uiso 1 1 calc R . .
C47 C 1.0010(9) -0.5485(7) 0.6304(7) 0.151(3) Uani 1 1 d . . .
H47A H 0.9867 -0.6098 0.6895 0.227 Uiso 1 1 calc R . .
H47B H 1.0864 -0.5556 0.6052 0.227 Uiso 1 1 calc R . .
H47C H 0.9709 -0.5419 0.5776 0.227 Uiso 1 1 calc R . .
C48 C 0.9386(9) -0.3457(6) 0.5775(7) 0.162(4) Uani 1 1 d . . .
H48A H 0.8756 -0.2917 0.6017 0.243 Uiso 1 1 calc R . .
H48B H 0.9259 -0.3435 0.5179 0.243 Uiso 1 1 calc R . .
H48C H 1.0156 -0.3340 0.5599 0.243 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'
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 O3 86.77(11) . . ?
O5 Co1 O1 89.07(11) . . ?
O3 Co1 O1 87.84(10) . . ?
O5 Co1 N3 178.00(11) . . ?
O3 Co1 N3 93.49(11) . . ?
O1 Co1 N3 88.97(11) . . ?
O5 Co1 N5 92.72(11) . . ?
O3 Co1 N5 89.04(11) . . ?
O1 Co1 N5 176.31(11) . . ?
N3 Co1 N5 89.27(12) . . ?
O5 Co1 N1 87.97(11) . . ?
O3 Co1 N1 174.73(12) . . ?
O1 Co1 N1 92.15(10) . . ?
N3 Co1 N1 91.78(12) . . ?
N5 Co1 N1 91.14(11) . . ?
O5 Co1 Co2 126.67(7) . . ?
O3 Co1 Co2 128.56(8) . . ?
O1 Co1 Co2 125.02(8) . . ?
N3 Co1 Co2 54.50(7) . . ?
N5 Co1 Co2 56.02(9) . . ?
N1 Co1 Co2 55.28(8) . . ?
O6 Co2 O4 86.75(11) . . ?
O6 Co2 O2 88.61(11) . . ?
O4 Co2 O2 88.74(10) . . ?
O6 Co2 N2 174.78(12) . . ?
O4 Co2 N2 88.19(12) . . ?
O2 Co2 N2 92.56(10) . . ?
O6 Co2 N4 87.95(11) . . ?
O4 Co2 N4 92.67(11) . . ?
O2 Co2 N4 176.20(11) . . ?
N2 Co2 N4 91.02(11) . . ?
O6 Co2 N6 93.92(12) . . ?
O4 Co2 N6 176.58(10) . . ?
O2 Co2 N6 87.93(11) . . ?
N2 Co2 N6 91.21(12) . . ?
N4 Co2 N6 90.70(11) . . ?
O6 Co2 Co1 126.88(8) . . ?
O4 Co2 Co1 126.59(8) . . ?
O2 Co2 Co1 126.46(8) . . ?
N2 Co2 Co1 55.90(8) . . ?
N4 Co2 Co1 55.03(9) . . ?
N6 Co2 Co1 55.36(8) . . ?
C1 O1 Co1 124.88(19) . . ?
C14 O2 Co2 124.6(2) . . ?
C15 O3 Co1 127.1(2) . . ?
C28 O4 Co2 124.8(2) . . ?
C29 O5 Co1 124.2(2) . . ?
C42 O6 Co2 126.8(2) . . ?
C7 N1 N2 117.9(3) . . ?
C7 N1 Co1 126.3(2) . . ?
N2 N1 Co1 115.81(19) . . ?
C8 N2 N1 119.0(3) . . ?
C8 N2 Co2 126.0(2) . . ?
N1 N2 Co2 115.00(18) . . ?
C21 N3 N4 116.9(3) . . ?
C21 N3 Co1 126.5(3) . . ?
N4 N3 Co1 114.8(2) . . ?
C22 N4 N3 119.7(2) . . ?
C22 N4 Co2 127.0(2) . . ?
N3 N4 Co2 113.3(2) . . ?
C35 N5 N6 119.1(3) . . ?
C35 N5 Co1 126.1(2) . . ?
N6 N5 Co1 114.8(2) . . ?
C36 N6 N5 117.6(3) . . ?
C36 N6 Co2 126.3(3) . . ?
N5 N6 Co2 115.6(2) . . ?
C43 N7 C45 123.3(6) . . ?
C43 N7 C44 121.8(6) . . ?
C45 N7 C44 114.8(6) . . ?
C46 N8 C48 118.6(8) . . ?
C46 N8 C47 122.9(8) . . ?
C48 N8 C47 118.5(7) . . ?
O1 C1 C2 118.7(3) . . ?
O1 C1 C6 124.6(3) . . ?
C2 C1 C6 116.6(3) . . ?
C3 C2 C1 121.0(3) . . ?
C2 C3 C4 121.9(3) . . ?
C5 C4 C3 118.9(4) . . ?
C4 C5 C6 121.0(4) . . ?
C5 C6 C7 117.0(3) . . ?
C5 C6 C1 120.6(3) . . ?
C7 C6 C1 122.2(3) . . ?
N1 C7 C6 124.0(3) . . ?
N2 C8 C9 124.7(3) . . ?
C14 C9 C10 120.0(3) . . ?
C14 C9 C8 122.3(3) . . ?
C10 C9 C8 117.4(3) . . ?
C11 C10 C9 121.0(4) . . ?
C10 C11 C12 118.9(4) . . ?
C13 C12 C11 121.7(4) . . ?
C12 C13 C14 121.1(4) . . ?
O2 C14 C9 124.7(3) . . ?
O2 C14 C13 118.1(4) . . ?
C9 C14 C13 117.2(3) . . ?
O3 C15 C20 124.5(3) . . ?
O3 C15 C16 118.5(4) . . ?
C20 C15 C16 117.0(3) . . ?
C17 C16 C15 121.7(4) . . ?
C16 C17 C18 121.3(4) . . ?
C19 C18 C17 118.8(4) . . ?
C18 C19 C20 121.1(5) . . ?
C15 C20 C19 120.1(4) . . ?
C15 C20 C21 123.1(3) . . ?
C19 C20 C21 116.5(4) . . ?
N3 C21 C20 124.5(4) . . ?
N4 C22 C23 123.7(3) . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 C28 122.4(3) . . ?
C24 C23 C28 119.4(3) . . ?
C25 C24 C23 121.1(3) . . ?
C24 C25 C26 120.4(4) . . ?
C27 C26 C25 119.9(4) . . ?
C26 C27 C28 122.3(3) . . ?
O4 C28 C27 118.2(3) . . ?
O4 C28 C23 125.1(3) . . ?
C27 C28 C23 116.7(3) . . ?
O5 C29 C34 125.2(3) . . ?
O5 C29 C30 118.0(3) . . ?
C34 C29 C30 116.8(3) . . ?
C31 C30 C29 121.0(4) . . ?
C30 C31 C32 121.9(4) . . ?
C33 C32 C31 119.3(4) . . ?
C32 C33 C34 121.2(4) . . ?
C33 C34 C29 119.7(3) . . ?
C33 C34 C35 117.9(3) . . ?
C29 C34 C35 122.3(3) . . ?
N5 C35 C34 123.4(3) . . ?
N6 C36 C37 123.8(3) . . ?
C42 C37 C36 123.3(3) . . ?
C42 C37 C38 119.1(4) . . ?
C36 C37 C38 117.5(4) . . ?
C39 C38 C37 120.4(4) . . ?
C40 C39 C38 120.0(4) . . ?
C41 C40 C39 121.9(4) . . ?
C40 C41 C42 120.9(4) . . ?
O6 C42 C37 124.5(3) . . ?
O6 C42 C41 117.9(4) . . ?
C37 C42 C41 117.5(3) . . ?
O7 C43 N7 123.6(6) . . ?
O8 C46 N8 122.7(9) . . ?
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 1.883(3) . ?
Co1 O3 1.885(2) . ?
Co1 O1 1.903(2) . ?
Co1 N3 1.911(3) . ?
Co1 N5 1.914(3) . ?
Co1 N1 1.922(3) . ?
Co1 Co2 3.4301(7) . ?
Co2 O6 1.874(3) . ?
Co2 O4 1.881(2) . ?
Co2 O2 1.903(2) . ?
Co2 N2 1.913(3) . ?
Co2 N4 1.917(2) . ?
Co2 N6 1.925(3) . ?
O1 C1 1.304(4) . ?
O2 C14 1.312(4) . ?
O3 C15 1.304(4) . ?
O4 C28 1.304(4) . ?
O5 C29 1.299(4) . ?
O6 C42 1.300(4) . ?
O7 C43 1.262(8) . ?
O8 C46 1.240(10) . ?
N1 C7 1.300(4) . ?
N1 N2 1.415(4) . ?
N2 C8 1.281(4) . ?
N3 C21 1.298(4) . ?
N3 N4 1.410(4) . ?
N4 C22 1.292(4) . ?
N5 C35 1.298(4) . ?
N5 N6 1.421(4) . ?
N6 C36 1.293(4) . ?
N7 C43 1.322(8) . ?
N7 C45 1.433(8) . ?
N7 C44 1.451(8) . ?
N8 C46 1.269(10) . ?
N8 C48 1.492(10) . ?
N8 C47 1.510(10) . ?
C1 C2 1.410(5) . ?
C1 C6 1.430(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.372(6) . ?
C5 C6 1.405(5) . ?
C6 C7 1.423(5) . ?
C8 C9 1.427(5) . ?
C9 C14 1.408(5) . ?
C9 C10 1.412(5) . ?
C10 C11 1.370(6) . ?
C11 C12 1.375(7) . ?
C12 C13 1.374(6) . ?
C13 C14 1.409(5) . ?
C15 C20 1.398(5) . ?
C15 C16 1.406(5) . ?
C16 C17 1.350(6) . ?
C17 C18 1.404(7) . ?
C18 C19 1.339(7) . ?
C19 C20 1.424(6) . ?
C20 C21 1.428(5) . ?
C22 C23 1.412(5) . ?
C23 C24 1.417(5) . ?
C23 C28 1.424(5) . ?
C24 C25 1.329(6) . ?
C25 C26 1.399(6) . ?
C26 C27 1.360(5) . ?
C27 C28 1.400(5) . ?
C29 C34 1.416(5) . ?
C29 C30 1.421(5) . ?
C30 C31 1.353(6) . ?
C31 C32 1.374(6) . ?
C32 C33 1.355(6) . ?
C33 C34 1.407(5) . ?
C34 C35 1.424(5) . ?
C36 C37 1.427(5) . ?
C37 C42 1.419(5) . ?
C37 C38 1.431(5) . ?
C38 C39 1.372(6) . ?
C39 C40 1.365(7) . ?
C40 C41 1.361(6) . ?
C41 C42 1.423(5) . ?
