#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:01:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179274 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/94/4319419.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_4319419
loop_
_publ_author_name
'Rodolphe Clérac'
'F. Albert Cotton'
'Stephen P. Jeffery'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_section_title
;
 Compounds with Symmetrical Tricobalt Chains Wrapped by Dipyridylamide
 Ligands and Cyanide or Isothiocyanate Ions as Terminal Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1265
_journal_page_last               1270
_journal_paper_doi               10.1021/ic001069a
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_structural     Co3(dpa)4(NCNCN)2.2CH2Cl2
_chemical_formula_sum            'C46 H36 Cl4 Co3 N18'
_chemical_formula_weight         1159.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 105.08(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.582(5)
_cell_length_b                   13.632(2)
_cell_length_c                   19.622(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     4799.3(16)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29471
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+8.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1408
_refine_ls_wR_factor_obs         0.1282
_reflns_number_observed          7292
_reflns_number_total             8596
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001069a_5.cif
_cod_data_source_block           7.2CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+8.7935P] 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^)+(0.0632P)^2^+8.7935P] 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        4799(2)
_cod_database_code               4319419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.87429(2) -0.34182(3) 0.29485(2) 0.02490(13) Uani 1 d . .
Co2 Co 0.74603(2) -0.35589(3) 0.25220(2) 0.02336(13) Uani 1 d . .
Co3 Co 0.61754(2) -0.36988(3) 0.21263(2) 0.02584(13) Uani 1 d . .
N1 N 0.8518(2) -0.2369(2) 0.3561(2) 0.0289(6) Uani 1 d . .
N2 N 0.73466(14) -0.2241(2) 0.28031(15) 0.0259(6) Uani 1 d . .
N3 N 0.61709(15) -0.2251(2) 0.20340(15) 0.0278(6) Uani 1 d . .
N4 N 0.8658(2) -0.4422(2) 0.36508(15) 0.0281(6) Uani 1 d . .
N5 N 0.7402(2) -0.4048(2) 0.34180(15) 0.0276(6) Uani 1 d . .
N6 N 0.6164(2) -0.3630(2) 0.3127(2) 0.0308(6) Uani 1 d . .
N7 N 0.87777(15) -0.4452(2) 0.22364(15) 0.0280(6) Uani 1 d . .
N8 N 0.75750(14) -0.4857(2) 0.22186(15) 0.0256(6) Uani 1 d . .
N9 N 0.6363(2) -0.5126(2) 0.2266(2) 0.0287(6) Uani 1 d . .
N10 N 0.86558(15) -0.2421(2) 0.2200(2) 0.0267(6) Uani 1 d . .
N11 N 0.7521(2) -0.3088(2) 0.16290(15) 0.0264(6) Uani 1 d . .
N12 N 0.6356(2) -0.3761(2) 0.1173(2) 0.0291(6) Uani 1 d . .
N13 N 0.9898(2) -0.3301(2) 0.3309(2) 0.0334(7) Uani 1 d . .
N14 N 1.1250(2) -0.3363(3) 0.3728(2) 0.0431(8) Uani 1 d . .
N15 N 1.2166(2) -0.3753(3) 0.3055(2) 0.0531(9) Uani 1 d . .
N16 N 0.5020(2) -0.3859(2) 0.1763(2) 0.0363(7) Uani 1 d . .
N17 N 0.3695(2) -0.4237(3) 0.1425(2) 0.0482(9) Uani 1 d . .
N18 N 0.2669(2) -0.3313(4) 0.0668(3) 0.0783(15) Uani 1 d . .
C1 C 0.9016(2) -0.2115(3) 0.4165(2) 0.0398(9) Uani 1 d . .
H1A H 0.9453(2) -0.2492(3) 0.4315(2) 0.048 Uiso 1 calc R .
C2 C 0.8920(2) -0.1336(3) 0.4573(2) 0.0495(11) Uani 1 d . .
H2A H 0.9276(2) -0.1189(3) 0.4997(2) 0.059 Uiso 1 calc R .
C3 C 0.8279(2) -0.0763(3) 0.4343(2) 0.0442(10) Uani 1 d . .
H3A H 0.8209(2) -0.0207(3) 0.4601(2) 0.053 Uiso 1 calc R .
C4 C 0.7757(2) -0.1019(3) 0.3742(2) 0.0344(8) Uani 1 d . .
H4A H 0.7324(2) -0.0639(3) 0.3586(2) 0.041 Uiso 1 calc R .
C5 C 0.7867(2) -0.1853(2) 0.3355(2) 0.0281(7) Uani 1 d . .
C6 C 0.6773(2) -0.1714(2) 0.2380(2) 0.0273(7) Uani 1 d . .
C7 C 0.6811(2) -0.0707(3) 0.2233(2) 0.0354(8) Uani 1 d . .
H7A H 0.7239(2) -0.0343(3) 0.2451(2) 0.042 Uiso 1 calc R .
C8 C 0.6219(2) -0.0259(3) 0.1772(2) 0.0427(9) Uani 1 d . .
H8A H 0.6233(2) 0.0419(3) 0.1687(2) 0.051 Uiso 1 calc R .
C9 C 0.5602(2) -0.0806(3) 0.1429(2) 0.0429(9) Uani 1 d . .
H9A H 0.5192(2) -0.0510(3) 0.1112(2) 0.051 Uiso 1 calc R .
C10 C 0.5608(2) -0.1795(3) 0.1568(2) 0.0331(8) Uani 1 d . .
H10A H 0.5198(2) -0.2173(3) 0.1325(2) 0.040 Uiso 1 calc R .
C11 C 0.9246(2) -0.4975(3) 0.3986(2) 0.0352(8) Uani 1 d . .
H11A H 0.9709(2) -0.4847(3) 0.3893(2) 0.042 Uiso 1 calc R .
C12 C 0.9212(2) -0.5710(3) 0.4450(2) 0.0417(9) Uani 1 d . .
H12A H 0.9644(2) -0.6051(3) 0.4688(2) 0.050 Uiso 1 calc R .
C13 C 0.8520(2) -0.5944(3) 0.4564(2) 0.0422(9) Uani 1 d . .
H13A H 0.8473(2) -0.6457(3) 0.4869(2) 0.051 Uiso 1 calc R .
C14 C 0.7916(2) -0.5408(3) 0.4219(2) 0.0367(8) Uani 1 d . .
H14A H 0.7444(2) -0.5573(3) 0.4274(2) 0.044 Uiso 1 calc R .
C15 C 0.7982(2) -0.4617(2) 0.3786(2) 0.0282(7) Uani 1 d . .
C16 C 0.6780(2) -0.3880(2) 0.3646(2) 0.0279(7) Uani 1 d . .
C17 C 0.6747(2) -0.3907(3) 0.4350(2) 0.0402(9) Uani 1 d . .
H17A H 0.7168(2) -0.4101(3) 0.4705(2) 0.048 Uiso 1 calc R .
C18 C 0.6105(2) -0.3652(3) 0.4527(2) 0.0474(10) Uani 1 d . .
H18A H 0.6084(2) -0.3666(3) 0.5000(2) 0.057 Uiso 1 calc R .
C19 C 0.5489(2) -0.3374(3) 0.4000(2) 0.0466(10) Uani 1 d . .
H19A H 0.5044(2) -0.3193(3) 0.4109(2) 0.056 Uiso 1 calc R .
C20 C 0.5538(2) -0.3365(3) 0.3321(2) 0.0395(9) Uani 1 d . .
H20A H 0.5119(2) -0.3165(3) 0.2967(2) 0.047 Uiso 1 calc R .
C21 C 0.9369(2) -0.4517(3) 0.1948(2) 0.0335(8) Uani 1 d . .
H21A H 0.9770(2) -0.4082(3) 0.2107(2) 0.040 Uiso 1 calc R .
C22 C 0.9405(2) -0.5183(3) 0.1440(2) 0.0408(9) Uani 1 d . .
H22A H 0.9831(2) -0.5218(3) 0.1267(2) 0.049 Uiso 1 calc R .
C23 C 0.8810(2) -0.5809(3) 0.1180(2) 0.0438(9) Uani 1 d . .
H23A H 0.8825(2) -0.6271(3) 0.0828(2) 0.053 Uiso 1 calc R .
C24 C 0.8198(2) -0.5741(3) 0.1445(2) 0.0370(8) Uani 1 d . .
H24A H 0.7788(2) -0.6157(3) 0.1273(2) 0.044 Uiso 1 calc R .
C25 C 0.8180(2) -0.5053(2) 0.1974(2) 0.0276(7) Uani 1 d . .
C26 C 0.7037(2) -0.5524(2) 0.2255(2) 0.0276(7) Uani 1 d . .
C27 C 0.7160(2) -0.6538(3) 0.2351(2) 0.0341(8) Uani 1 d . .
H27A H 0.7611(2) -0.6813(3) 0.2311(2) 0.041 Uiso 1 calc R .
C28 C 0.6625(2) -0.7125(3) 0.2502(2) 0.0423(9) Uani 1 d . .
H28A H 0.6702(2) -0.7804(3) 0.2565(2) 0.051 Uiso 1 calc R .
C29 C 0.5961(2) -0.6696(3) 0.2563(2) 0.0449(10) Uani 1 d . .
H29A H 0.5596(2) -0.7078(3) 0.2691(2) 0.054 Uiso 1 calc R .
C30 C 0.5849(2) -0.5721(3) 0.2433(2) 0.0374(8) Uani 1 d . .
H30A H 0.5393(2) -0.5445(3) 0.2461(2) 0.045 Uiso 1 calc R .
C31 C 0.9166(2) -0.1695(3) 0.2271(2) 0.0327(8) Uani 1 d . .
H31A H 0.9569(2) -0.1693(3) 0.2676(2) 0.039 Uiso 1 calc R .
C32 C 0.9128(2) -0.0967(3) 0.1789(2) 0.0416(9) Uani 1 d . .
H32A H 0.9497(2) -0.0479(3) 0.1861(2) 0.050 Uiso 1 calc R .
C33 C 0.8536(2) -0.0959(3) 0.1193(2) 0.0438(10) Uani 1 d . .
H33A H 0.8499(2) -0.0470(3) 0.0848(2) 0.053 Uiso 1 calc R .
C34 C 0.8001(2) -0.1679(3) 0.1113(2) 0.0386(9) Uani 1 d . .
H34A H 0.7594(2) -0.1680(3) 0.0711(2) 0.046 Uiso 1 calc R .
C35 C 0.8057(2) -0.2407(2) 0.1621(2) 0.0268(7) Uani 1 d . .
C36 C 0.6993(2) -0.3403(2) 0.1046(2) 0.0259(7) Uani 1 d . .
C37 C 0.7098(2) -0.3446(3) 0.0362(2) 0.0355(8) Uani 1 d . .
H37A H 0.7547(2) -0.3227(3) 0.0279(2) 0.043 Uiso 1 calc R .
C38 C 0.6544(2) -0.3807(3) -0.0182(2) 0.0471(10) Uani 1 d . .
H38A H 0.6606(2) -0.3824(3) -0.0642(2) 0.056 Uiso 1 calc R .
C39 C 0.5891(2) -0.4148(3) -0.0051(2) 0.0464(10) Uani 1 d . .
H39A H 0.5500(2) -0.4385(3) -0.0420(2) 0.056 Uiso 1 calc R .
C40 C 0.5828(2) -0.4134(3) 0.0626(2) 0.0384(9) Uani 1 d . .
H40A H 0.5395(2) -0.4397(3) 0.0717(2) 0.046 Uiso 1 calc R .
C41 C 1.0534(2) -0.3335(3) 0.3465(2) 0.0293(7) Uani 1 d . .
C42 C 1.1707(2) -0.3575(3) 0.3341(2) 0.0365(9) Uani 1 d . .
C43 C 0.4390(2) -0.3998(3) 0.1584(2) 0.0316(8) Uani 1 d . .
C44 C 0.3176(2) -0.3709(3) 0.1016(2) 0.0466(10) Uani 1 d . .
C45 C 0.1312(2) -0.3069(4) 0.1426(3) 0.0594(13) Uani 1 d . .
H45A H 0.1542(2) -0.3630(4) 0.1713(3) 0.071 Uiso 1 calc R .
H45B H 0.1712(2) -0.2646(4) 0.1353(3) 0.071 Uiso 1 calc R .
C46 C 0.3366(3) 0.7229(4) 0.4518(3) 0.0583(12) Uani 1 d . .
H46A H 0.2948(3) 0.7434(4) 0.4703(3) 0.070 Uiso 1 calc R .
H46B H 0.3168(3) 0.7081(4) 0.4016(3) 0.070 Uiso 1 calc R .
Cl1 Cl 0.07706(8) -0.34893(12) 0.06041(9) 0.0795(4) Uani 1 d . .
Cl2 Cl 0.07672(8) -0.24099(11) 0.18777(8) 0.0698(4) Uani 1 d . .
Cl3 Cl 0.37584(11) 0.61756(14) 0.49543(11) 0.1005(6) Uani 1 d . .
Cl4 Cl 0.39984(11) 0.81908(13) 0.46100(11) 0.0975(6) Uani 1 d . .
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'
Cl Cl 0.1484 0.1585 '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
Co1 Co2 Co2 178.48(3) . . y
N1 Co1 N4 90.55(12) . . y
N1 Co1 N7 169.71(11) . . y
N1 Co1 N10 87.96(12) . . y
N4 Co1 N7 91.28(12) . . y
N4 Co1 N10 171.04(11) . . y
N7 Co1 N10 88.67(12) . . y
N2 Co2 N5 91.48(12) . . y
N2 Co2 N8 178.47(12) . . y
N2 Co2 N11 89.22(12) . . y
N5 Co2 N8 90.05(12) . . y
N5 Co2 N11 179.29(12) . . y
N8 Co2 N11 89.25(12) . . y
N6 Co3 N3 92.47(12) . . y
N3 Co3 N9 170.45(11) . . y
N3 Co3 N12 87.36(12) . . y
N6 Co3 N9 87.46(12) . . y
N6 Co3 N12 171.21(12) . . y
N9 Co3 N12 91.26(12) . . y
N1 Co1 N13 95.73(12) . . y
N4 Co1 N13 94.49(12) . . y
N7 Co1 N13 94.22(12) . . y
N10 Co1 N13 94.45(12) . . y
N3 Co3 N16 95.37(12) . . y
N6 Co3 N16 93.91(13) . . y
N9 Co3 N16 94.16(12) . . y
N12 Co3 N16 94.85(12) . . y
C41 N13 Co1 172.1(3) . . y
C41 N14 C42 121.9(3) . . y
C43 N16 Co3 176.1(3) . . y
C43 N17 C44 123.1(4) . . y
N10 Co1 Co2 84.89(8) . . ?
N4 Co1 Co2 86.18(8) . . ?
N1 Co1 Co2 85.38(8) . . ?
N7 Co1 Co2 84.64(8) . . ?
N13 Co1 Co2 178.69(9) . . ?
N8 Co2 Co3 90.47(8) . . ?
N11 Co2 Co3 91.26(8) . . ?
N2 Co2 Co3 89.56(8) . . ?
N5 Co2 Co3 88.84(9) . . ?
N8 Co2 Co1 90.09(8) . . ?
N11 Co2 Co1 90.16(8) . . ?
N2 Co2 Co1 89.92(8) . . ?
N5 Co2 Co1 89.74(9) . . ?
N6 Co3 Co2 86.52(9) . . ?
N3 Co3 Co2 85.88(8) . . ?
N9 Co3 Co2 84.58(8) . . ?
N12 Co3 Co2 84.70(8) . . ?
N16 Co3 Co2 178.65(9) . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Co1 121.0(2) . . ?
C5 N1 Co1 120.2(2) . . ?
C5 N2 C6 123.9(3) . . ?
C5 N2 Co2 119.3(2) . . ?
C6 N2 Co2 116.5(2) . . ?
C10 N3 C6 118.8(3) . . ?
C10 N3 Co3 120.3(2) . . ?
C6 N3 Co3 120.4(2) . . ?
C11 N4 C15 117.5(3) . . ?
C11 N4 Co1 121.7(2) . . ?
C15 N4 Co1 120.7(2) . . ?
C16 N5 C15 122.7(3) . . ?
C16 N5 Co2 119.9(2) . . ?
C15 N5 Co2 117.3(2) . . ?
C16 N6 C20 117.9(3) . . ?
C16 N6 Co3 120.6(2) . . ?
C20 N6 Co3 121.5(3) . . ?
C21 N7 C25 117.8(3) . . ?
C21 N7 Co1 120.8(2) . . ?
C25 N7 Co1 121.0(2) . . ?
C25 N8 C26 124.8(3) . . ?
C25 N8 Co2 117.7(2) . . ?
C26 N8 Co2 117.5(2) . . ?
C30 N9 C26 118.2(3) . . ?
C30 N9 Co3 120.6(2) . . ?
C26 N9 Co3 121.0(2) . . ?
C31 N10 C35 118.2(3) . . ?
C31 N10 Co1 120.5(2) . . ?
C35 N10 Co1 121.2(2) . . ?
C35 N11 C36 124.8(3) . . ?
C35 N11 Co2 117.3(2) . . ?
C36 N11 Co2 117.7(2) . . ?
C40 N12 C36 118.4(3) . . ?
C40 N12 Co3 120.0(2) . . ?
C36 N12 Co3 121.6(2) . . ?
N1 C1 C2 123.3(4) . . ?
C1 C2 C3 118.4(4) . . ?
C4 C3 C2 119.4(4) . . ?
C3 C4 C5 120.2(3) . . ?
N2 C5 N1 115.3(3) . . ?
N2 C5 C4 124.9(3) . . ?
N1 C5 C4 119.7(3) . . ?
N3 C6 N2 115.3(3) . . ?
N3 C6 C7 120.0(3) . . ?
N2 C6 C7 124.3(3) . . ?
C8 C7 C6 119.7(3) . . ?
C7 C8 C9 120.0(4) . . ?
C10 C9 C8 118.0(3) . . ?
N3 C10 C9 123.4(3) . . ?
N4 C11 C12 124.2(4) . . ?
C11 C12 C13 118.5(4) . . ?
C14 C13 C12 118.1(4) . . ?
C13 C14 C15 121.6(4) . . ?
N5 C15 N4 114.9(3) . . ?
N5 C15 C14 125.2(3) . . ?
N4 C15 C14 119.7(3) . . ?
N6 C16 N5 114.6(3) . . ?
N6 C16 C17 120.1(3) . . ?
N5 C16 C17 125.3(3) . . ?
C18 C17 C16 120.5(4) . . ?
C17 C18 C19 119.1(4) . . ?
C20 C19 C18 118.9(4) . . ?
C19 C20 N6 123.5(4) . . ?
N7 C21 C22 123.0(3) . . ?
C21 C22 C23 119.6(4) . . ?
C24 C23 C22 118.6(4) . . ?
C23 C24 C25 120.4(4) . . ?
N8 C25 N7 114.4(3) . . ?
N8 C25 C24 124.9(3) . . ?
N7 C25 C24 120.4(3) . . ?
N8 C26 N9 114.9(3) . . ?
N8 C26 C27 124.4(3) . . ?
N9 C26 C27 120.3(3) . . ?
C28 C27 C26 120.2(4) . . ?
C27 C28 C29 118.7(4) . . ?
C30 C29 C28 119.3(4) . . ?
N9 C30 C29 123.0(4) . . ?
N10 C31 C32 123.7(3) . . ?
C31 C32 C33 118.7(3) . . ?
C34 C33 C32 118.9(4) . . ?
C33 C34 C35 120.6(4) . . ?
N11 C35 N10 114.8(3) . . ?
N11 C35 C34 125.0(3) . . ?
N10 C35 C34 119.9(3) . . ?
N12 C36 N11 115.4(3) . . ?
N12 C36 C37 120.1(3) . . ?
N11 C36 C37 124.3(3) . . ?
C38 C37 C36 119.8(3) . . ?
C37 C38 C39 119.6(4) . . ?
C40 C39 C38 118.6(4) . . ?
N12 C40 C39 123.5(3) . . ?
N13 C41 N14 172.4(4) . . ?
N15 C42 N14 173.5(4) . . ?
N16 C43 N17 173.7(4) . . ?
N18 C44 N17 173.1(5) . . ?
Cl2 C45 Cl1 111.2(3) . . ?
Cl3 C46 Cl4 112.8(3) . . ?
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 2.3194(8) . y
Co2 Co3 2.3184(8) . y
Co1 N1 1.981(3) . y
Co1 N4 1.977(3) . y
Co1 N7 1.997(3) . y
Co1 N10 1.977(3) . y
Co1 N13 2.084(3) . y
Co2 N2 1.907(3) . y
Co2 N5 1.910(3) . y
Co2 N8 1.896(3) . y
Co2 N11 1.897(3) . y
Co3 N3 1.982(3) . y
Co3 N6 1.971(3) . y
Co3 N9 1.983(3) . y
Co3 N12 1.985(3) . y
Co3 N16 2.090(3) . y
N1 C1 1.346(5) . ?
N1 C5 1.367(4) . ?
N2 C5 1.357(4) . ?
N2 C6 1.371(4) . ?
N3 C10 1.349(4) . ?
N3 C6 1.362(4) . ?
N4 C11 1.349(4) . ?
N4 C15 1.376(4) . ?
N5 C16 1.364(4) . ?
N5 C15 1.371(4) . ?
N6 C16 1.362(5) . ?
N6 C20 1.364(5) . ?
N7 C21 1.363(4) . ?
N7 C25 1.368(4) . ?
N8 C25 1.360(4) . ?
N8 C26 1.367(4) . ?
N9 C30 1.357(4) . ?
N9 C26 1.370(4) . ?
N10 C31 1.352(4) . ?
N10 C35 1.367(4) . ?
N11 C35 1.365(4) . ?
N11 C36 1.367(4) . ?
N12 C40 1.350(5) . ?
N12 C36 1.363(4) . ?
N13 C41 1.142(5) . ?
N14 C41 1.297(5) . ?
N14 C42 1.310(5) . ?
N15 C42 1.162(5) . ?
N16 C43 1.147(5) . ?
N17 C43 1.289(5) . ?
N17 C44 1.300(6) . ?
N18 C44 1.145(6) . ?
C1 C2 1.370(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.363(5) . ?
C4 C5 1.411(5) . ?
C6 C7 1.408(5) . ?
C7 C8 1.372(5) . ?
C8 C9 1.386(6) . ?
C9 C10 1.374(5) . ?
C11 C12 1.367(5) . ?
C12 C13 1.396(6) . ?
C13 C14 1.363(5) . ?
C14 C15 1.397(5) . ?
C16 C17 1.400(5) . ?
C17 C18 1.371(6) . ?
C18 C19 1.381(6) . ?
C19 C20 1.358(6) . ?
C21 C22 1.364(5) . ?
C22 C23 1.384(6) . ?
C23 C24 1.372(5) . ?
C24 C25 1.405(5) . ?
C26 C27 1.406(5) . ?
C27 C28 1.367(5) . ?
C28 C29 1.398(6) . ?
C29 C30 1.359(6) . ?
C31 C32 1.359(5) . ?
C32 C33 1.382(6) . ?
C33 C34 1.377(5) . ?
C34 C35 1.392(5) . ?
C36 C37 1.407(5) . ?
C37 C38 1.369(6) . ?
C38 C39 1.384(6) . ?
C39 C40 1.364(6) . ?
C45 Cl2 1.756(5) . ?
C45 Cl1 1.760(5) . ?
C46 Cl3 1.732(5) . ?
C46 Cl4 1.738(5) . ?
