#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319398.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_4319398
loop_
_publ_author_name
'Rodolphe Clérac'
'F. Albert Cotton'
'Lee M. Daniels'
'Kim R. Dunbar'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_section_title
;
 Tuning the Metal-Metal Bonds in the Linear Tricobalt Compound
 Co3(dpa)4Cl2: Bond-Stretch and Spin-State Isomers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1256
_journal_page_last               1264
_journal_paper_doi               10.1021/ic001068i
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_structural     Co3(dpa)4Cl2.0.85Et2O.0.15CH2Cl2
_chemical_formula_sum            'C43.55 H40.8 Cl2.3 Co3 N12 O0.85'
_chemical_formula_weight         1004.21
_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                 98.7250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8872(7)
_cell_length_b                   15.7455(7)
_cell_length_c                   16.9897(7)
_cell_measurement_reflns_used    7047
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.303
_cell_volume                     4200.8(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26549
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.6942
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_obs          0.0273
_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)+(0.0322P)²+1.7480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0703
_refine_ls_wR_factor_obs         0.0655
_reflns_number_observed          7928
_reflns_number_total             9625
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001068i_01.cif
_cod_data_source_block           1.0.85Et2Oat213K
_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^)+(0.0322P)^2^+1.7480P] 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^)+(0.0322P)^2^+1.7480P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C43.55 H40.80 Cl2.30 Co3 N12 O0.85'
_cod_database_code               4319398
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 0.347416(14) 0.084806(14) 0.174622(13) 0.01898(6) Uani 1 d . .
Co2 Co 0.245515(14) 0.021488(14) 0.239668(13) 0.01818(6) Uani 1 d . .
Co3 Co 0.141398(15) -0.045035(14) 0.301255(14) 0.02070(6) Uani 1 d . .
Cl1 Cl 0.45498(3) 0.15759(3) 0.10949(3) 0.02983(10) Uani 1 d . .
Cl2 Cl 0.03260(3) -0.11549(3) 0.37003(3) 0.03179(10) Uani 1 d . .
N1 N 0.26060(10) 0.08177(9) 0.07788(8) 0.0224(3) Uani 1 d . .
N2 N 0.19151(9) -0.02215(9) 0.13952(8) 0.0213(3) Uani 1 d . .
N3 N 0.12104(10) -0.12101(9) 0.20652(9) 0.0234(3) Uani 1 d . .
N4 N 0.29849(9) 0.19394(9) 0.20678(8) 0.0217(3) Uani 1 d . .
N5 N 0.17667(9) 0.12064(9) 0.22272(8) 0.0213(3) Uani 1 d . .
N6 N 0.06169(9) 0.03736(9) 0.24086(9) 0.0234(3) Uani 1 d . .
N7 N 0.41984(9) 0.07789(9) 0.27935(8) 0.0224(3) Uani 1 d . .
N8 N 0.29960(9) 0.06584(9) 0.33905(8) 0.0213(3) Uani 1 d . .
N9 N 0.17254(10) 0.04195(9) 0.38606(9) 0.0235(3) Uani 1 d . .
N10 N 0.38485(9) -0.03170(9) 0.15401(8) 0.0214(3) Uani 1 d . .
N11 N 0.31391(9) -0.07835(9) 0.25500(8) 0.0207(3) Uani 1 d . .
N12 N 0.23680(9) -0.11722(9) 0.35399(8) 0.0226(3) Uani 1 d . .
C1 C 0.26250(14) 0.13756(12) 0.01764(11) 0.0303(4) Uani 1 d . .
H1A H 0.30988(14) 0.17371(12) 0.01977(11) 0.036 Uiso 1 calc R .
C2 C 0.19874(15) 0.14417(13) -0.04658(12) 0.0378(5) Uani 1 d . .
H2A H 0.20313(15) 0.18301(13) -0.08778(12) 0.045 Uiso 1 calc R .
C3 C 0.12787(15) 0.09231(13) -0.04920(12) 0.0367(5) Uani 1 d . .
H3A H 0.08239(15) 0.09688(13) -0.09138(12) 0.044 Uiso 1 calc R .
C4 C 0.12492(13) 0.03434(12) 0.01042(11) 0.0311(4) Uani 1 d . .
H4A H 0.07761(13) -0.00184(12) 0.00865(11) 0.037 Uiso 1 calc R .
C5 C 0.19238(11) 0.02864(11) 0.07436(10) 0.0220(3) Uani 1 d . .
C6 C 0.14639(11) -0.09615(11) 0.13682(10) 0.0235(4) Uani 1 d . .
C7 C 0.12863(13) -0.14850(12) 0.06883(11) 0.0315(4) Uani 1 d . .
H7A H 0.14900(13) -0.13300(12) 0.02171(11) 0.038 Uiso 1 calc R .
C8 C 0.08230(15) -0.22127(13) 0.07060(13) 0.0392(5) Uani 1 d . .
H8A H 0.06894(15) -0.25480(13) 0.02463(13) 0.047 Uiso 1 calc R .
C9 C 0.05504(15) -0.24516(13) 0.14181(13) 0.0396(5) Uani 1 d . .
H9A H 0.02210(15) -0.29435(13) 0.14459(13) 0.047 Uiso 1 calc R .
C10 C 0.07765(13) -0.19487(12) 0.20756(12) 0.0325(4) Uani 1 d . .
H10A H 0.06210(13) -0.21275(12) 0.25615(12) 0.039 Uiso 1 calc R .
C11 C 0.34622(13) 0.26550(12) 0.21577(11) 0.0296(4) Uani 1 d . .
H11A H 0.40391(13) 0.26177(12) 0.20963(11) 0.035 Uiso 1 calc R .
C12 C 0.31467(14) 0.34325(12) 0.23341(12) 0.0358(5) Uani 1 d . .
H12A H 0.34957(14) 0.39175(12) 0.23808(12) 0.043 Uiso 1 calc R .
C13 C 0.22973(14) 0.34844(12) 0.24419(12) 0.0347(5) Uani 1 d . .
H13A H 0.20594(14) 0.40108(12) 0.25485(12) 0.042 Uiso 1 calc R .
C14 C 0.18111(13) 0.27642(12) 0.23918(11) 0.0290(4) Uani 1 d . .
H14A H 0.12407(13) 0.27930(12) 0.24764(11) 0.035 Uiso 1 calc R .
C15 C 0.21648(11) 0.19761(11) 0.22128(10) 0.0215(3) Uani 1 d . .
C16 C 0.09044(11) 0.11005(11) 0.20980(10) 0.0219(3) Uani 1 d . .
C17 C 0.03259(12) 0.16429(12) 0.16269(11) 0.0275(4) Uani 1 d . .
H17A H 0.05247(12) 0.21348(12) 0.14011(11) 0.033 Uiso 1 calc R .
C18 C -0.05236(13) 0.14527(13) 0.14988(12) 0.0321(4) Uani 1 d . .
H18A H -0.09121(13) 0.18210(13) 0.11975(12) 0.039 Uiso 1 calc R .
C19 C -0.08096(12) 0.07134(14) 0.18159(12) 0.0344(4) Uani 1 d . .
H19A H -0.13911(12) 0.05719(14) 0.17318(12) 0.041 Uiso 1 calc R .
C20 C -0.02249(12) 0.01951(12) 0.22539(12) 0.0296(4) Uani 1 d . .
H20A H -0.04185(12) -0.03115(12) 0.24580(12) 0.036 Uiso 1 calc R .
C21 C 0.50500(12) 0.07174(12) 0.28259(12) 0.0295(4) Uani 1 d . .
H21A H 0.52725(12) 0.07059(12) 0.23439(12) 0.035 Uiso 1 calc R .
C22 C 0.56083(13) 0.06709(14) 0.35241(13) 0.0367(5) Uani 1 d . .
H22A H 0.61976(13) 0.06214(14) 0.35223(13) 0.044 Uiso 1 calc R .
C23 C 0.52767(13) 0.06991(13) 0.42332(12) 0.0352(5) Uani 1 d . .
H23A H 0.56441(13) 0.06960(13) 0.47220(12) 0.042 Uiso 1 calc R .
C24 C 0.44141(13) 0.07313(12) 0.42205(11) 0.0296(4) Uani 1 d . .
H24A H 0.41895(13) 0.07442(12) 0.47014(11) 0.036 Uiso 1 calc R .
C25 C 0.38593(11) 0.07452(11) 0.34859(10) 0.0224(3) Uani 1 d . .
C26 C 0.24944(12) 0.08195(11) 0.39656(10) 0.0227(4) Uani 1 d . .
C27 C 0.27001(13) 0.13950(12) 0.46027(11) 0.0301(4) Uani 1 d . .
H27A H 0.32270(13) 0.16783(12) 0.46730(11) 0.036 Uiso 1 calc R .
C28 C 0.21295(15) 0.15409(13) 0.51203(12) 0.0363(5) Uani 1 d . .
H28A H 0.22762(15) 0.19025(13) 0.55599(12) 0.044 Uiso 1 calc R .
C29 C 0.13373(15) 0.11531(13) 0.49919(12) 0.0374(5) Uani 1 d . .
H29A H 0.09335(15) 0.12579(13) 0.53313(12) 0.045 Uiso 1 calc R .
C30 C 0.11589(13) 0.06116(12) 0.43547(11) 0.0306(4) Uani 1 d . .
H30A H 0.06159(13) 0.03615(12) 0.42563(11) 0.037 Uiso 1 calc R .
C31 C 0.43254(12) -0.04712(12) 0.09592(11) 0.0266(4) Uani 1 d . .
H31A H 0.44236(12) -0.00212(12) 0.06210(11) 0.032 Uiso 1 calc R .
C32 C 0.46732(13) -0.12499(13) 0.08379(11) 0.0317(4) Uani 1 d . .
H32A H 0.50185(13) -0.13261(13) 0.04405(11) 0.038 Uiso 1 calc R .
C33 C 0.45010(13) -0.19205(12) 0.13177(11) 0.0314(4) Uani 1 d . .
H33A H 0.47333(13) -0.24602(12) 0.12515(11) 0.038 Uiso 1 calc R .
C34 C 0.39897(12) -0.17929(12) 0.18898(11) 0.0278(4) Uani 1 d . .
H34A H 0.38513(12) -0.22515(12) 0.22004(11) 0.033 Uiso 1 calc R .
C35 C 0.36711(11) -0.09739(11) 0.20126(10) 0.0208(3) Uani 1 d . .
C36 C 0.31077(11) -0.12421(10) 0.32307(10) 0.0217(3) Uani 1 d . .
C37 C 0.37986(13) -0.17072(12) 0.36436(11) 0.0285(4) Uani 1 d . .
H37A H 0.43137(13) -0.17426(12) 0.34367(11) 0.034 Uiso 1 calc R .
C38 C 0.37181(14) -0.21060(13) 0.43448(11) 0.0347(5) Uani 1 d . .
H38A H 0.41710(14) -0.24279(13) 0.46136(11) 0.042 Uiso 1 calc R .
C39 C 0.29610(14) -0.20307(14) 0.46554(11) 0.0363(5) Uani 1 d . .
H39A H 0.28925(14) -0.23003(14) 0.51352(11) 0.044 Uiso 1 calc R .
C40 C 0.23173(13) -0.15547(12) 0.42465(11) 0.0296(4) Uani 1 d . .
H40A H 0.18132(13) -0.14895(12) 0.44673(11) 0.036 Uiso 1 calc R .
C1S C 0.8179(2) 0.0593(2) 0.3782(2) 0.0466(7) Uani 0.85 d P 1
H1SA H 0.8461(2) 0.0947(2) 0.4209(2) 0.070 Uiso 0.85 calc PR 1
H1SB H 0.8596(2) 0.0233(2) 0.3584(2) 0.070 Uiso 0.85 calc PR 1
H1SC H 0.7756(2) 0.0241(2) 0.3981(2) 0.070 Uiso 0.85 calc PR 1
C2S C 0.7750(2) 0.1146(2) 0.31177(15) 0.0374(6) Uani 0.85 d P 1
H2SA H 0.7330(2) 0.1514(2) 0.33142(15) 0.045 Uiso 0.85 calc PR 1
H2SB H 0.8173(2) 0.1507(2) 0.29163(15) 0.045 Uiso 0.85 calc PR 1
O1S O 0.73431(10) 0.06185(10) 0.24997(9) 0.0323(4) Uani 0.85 d P 1
C3S C 0.6964(2) 0.1092(2) 0.1827(2) 0.0350(6) Uani 0.85 d P 1
H3SA H 0.7378(2) 0.1498(2) 0.1673(2) 0.042 Uiso 0.85 calc PR 1
H3SB H 0.6476(2) 0.1413(2) 0.1961(2) 0.042 Uiso 0.85 calc PR 1
C4S C 0.6677(2) 0.0504(3) 0.1152(2) 0.0519(9) Uani 0.85 d P 1
H4SA H 0.6419(2) 0.0829(3) 0.0694(2) 0.078 Uiso 0.85 calc PR 1
H4SB H 0.6264(2) 0.0108(3) 0.1306(2) 0.078 Uiso 0.85 calc PR 1
H4SC H 0.7163(2) 0.0193(3) 0.1018(2) 0.078 Uiso 0.85 calc PR 1
C5S C 0.6770(13) 0.1109(16) 0.1297(20) 0.079(8) Uani 0.15 d P 2
H5SA H 0.6183(13) 0.1319(16) 0.1185(20) 0.095 Uiso 0.15 calc PR 2
H5SB H 0.7076(13) 0.1345(16) 0.0888(20) 0.095 Uiso 0.15 calc PR 2
Cl4 Cl 0.7213(4) 0.1511(5) 0.2179(5) 0.100(2) Uani 0.15 d P 2
Cl3 Cl 0.6741(5) 0.0072(4) 0.1187(5) 0.079(2) Uani 0.15 d P 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'
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'
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 Co3 178.037(13) . . y
Co2 Co1 Cl1 177.41(2) . . y
Co2 Co3 Cl2 178.64(2) . . y
N1 Co1 N4 89.82(6) . . y
N7 Co1 N1 170.60(6) . . y
N10 Co1 N1 91.20(6) . . y
N7 Co1 N4 89.92(6) . . y
N10 Co1 N4 171.07(6) . . y
N7 Co1 N10 87.62(6) . . y
N5 Co2 N2 89.44(6) . . y
N8 Co2 N2 179.51(6) . . y
N11 Co2 N2 89.70(6) . . y
N5 Co2 N8 90.28(6) . . y
N5 Co2 N11 179.13(6) . . y
N11 Co2 N8 90.58(6) . . y
N6 Co3 N3 87.84(6) . . y
N3 Co3 N9 171.06(6) . . y
N3 Co3 N12 92.29(6) . . y
N6 Co3 N9 89.63(6) . . y
N6 Co3 N12 170.24(6) . . y
N12 Co3 N9 88.77(6) . . y
N1 Co1 Cl1 94.70(4) . . y
N4 Co1 Cl1 92.75(4) . . y
N7 Co1 Cl1 94.69(4) . . y
N10 Co1 Cl1 96.01(4) . . y
N3 Co3 Cl2 94.15(4) . . y
N6 Co3 Cl2 95.73(4) . . y
N9 Co3 Cl2 94.63(4) . . y
N12 Co3 Cl2 94.00(4) . . y
N7 Co1 Co2 84.27(4) . . ?
N10 Co1 Co2 86.33(4) . . ?
N1 Co1 Co2 86.35(4) . . ?
N4 Co1 Co2 84.88(4) . . ?
N5 Co2 Co1 90.11(4) . . ?
N11 Co2 Co1 89.71(4) . . ?
N8 Co2 Co1 90.64(4) . . ?
N2 Co2 Co1 88.96(4) . . ?
N5 Co2 Co3 90.33(4) . . ?
N11 Co2 Co3 89.81(4) . . ?
N8 Co2 Co3 91.27(4) . . ?
N2 Co2 Co3 89.13(4) . . ?
N6 Co3 Co2 85.12(4) . . ?
N3 Co3 Co2 86.94(4) . . ?
N12 Co3 Co2 85.14(4) . . ?
N9 Co3 Co2 84.30(4) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Co1 121.32(13) . . ?
C5 N1 Co1 120.03(11) . . ?
C6 N2 C5 122.80(15) . . ?
C6 N2 Co2 119.92(12) . . ?
C5 N2 Co2 116.85(11) . . ?
C10 N3 C6 118.4(2) . . ?
C10 N3 Co3 121.74(13) . . ?
C6 N3 Co3 119.71(11) . . ?
C11 N4 C15 118.6(2) . . ?
C11 N4 Co1 120.85(13) . . ?
C15 N4 Co1 120.56(11) . . ?
C16 N5 C15 124.10(15) . . ?
C16 N5 Co2 117.65(11) . . ?
C15 N5 Co2 118.20(12) . . ?
C20 N6 C16 118.5(2) . . ?
C20 N6 Co3 119.92(13) . . ?
C16 N6 Co3 121.46(12) . . ?
C21 N7 C25 119.1(2) . . ?
C21 N7 Co1 119.04(12) . . ?
C25 N7 Co1 121.80(12) . . ?
C25 N8 C26 125.32(15) . . ?
C25 N8 Co2 116.87(11) . . ?
C26 N8 Co2 117.71(12) . . ?
C30 N9 C26 118.9(2) . . ?
C30 N9 Co3 119.04(13) . . ?
C26 N9 Co3 122.09(12) . . ?
C31 N10 C35 118.76(15) . . ?
C31 N10 Co1 120.82(12) . . ?
C35 N10 Co1 120.31(11) . . ?
C35 N11 C36 123.56(15) . . ?
C35 N11 Co2 119.11(11) . . ?
C36 N11 Co2 117.19(11) . . ?
C40 N12 C36 118.4(2) . . ?
C40 N12 Co3 120.49(12) . . ?
C36 N12 Co3 120.92(11) . . ?
N1 C1 C2 123.4(2) . . ?
C1 C2 C3 118.5(2) . . ?
C4 C3 C2 119.2(2) . . ?
C3 C4 C5 120.4(2) . . ?
N1 C5 N2 115.41(15) . . ?
N1 C5 C4 120.1(2) . . ?
N2 C5 C4 124.2(2) . . ?
N3 C6 N2 116.00(15) . . ?
N3 C6 C7 119.6(2) . . ?
N2 C6 C7 124.4(2) . . ?
C8 C7 C6 120.9(2) . . ?
C7 C8 C9 119.0(2) . . ?
C10 C9 C8 118.2(2) . . ?
N3 C10 C9 123.8(2) . . ?
N4 C11 C12 123.4(2) . . ?
C11 C12 C13 118.3(2) . . ?
C14 C13 C12 119.5(2) . . ?
C13 C14 C15 120.1(2) . . ?
N4 C15 N5 114.99(15) . . ?
N4 C15 C14 119.9(2) . . ?
N5 C15 C14 125.0(2) . . ?
N5 C16 N6 115.22(15) . . ?
N5 C16 C17 124.7(2) . . ?
N6 C16 C17 119.9(2) . . ?
C18 C17 C16 120.0(2) . . ?
C17 C18 C19 119.7(2) . . ?
C20 C19 C18 118.4(2) . . ?
N6 C20 C19 123.5(2) . . ?
N7 C21 C22 123.5(2) . . ?
C21 C22 C23 117.9(2) . . ?
C24 C23 C22 119.9(2) . . ?
C23 C24 C25 120.2(2) . . ?
N8 C25 N7 114.98(15) . . ?
N8 C25 C24 125.8(2) . . ?
N7 C25 C24 119.1(2) . . ?
N9 C26 N8 115.26(15) . . ?
N9 C26 C27 119.7(2) . . ?
N8 C26 C27 124.9(2) . . ?
C28 C27 C26 120.0(2) . . ?
C27 C28 C29 119.8(2) . . ?
C30 C29 C28 118.1(2) . . ?
N9 C30 C29 123.4(2) . . ?
N10 C31 C32 123.5(2) . . ?
C31 C32 C33 118.2(2) . . ?
C34 C33 C32 119.7(2) . . ?
C33 C34 C35 120.1(2) . . ?
N10 C35 N11 115.48(15) . . ?
N10 C35 C34 119.6(2) . . ?
N11 C35 C34 124.8(2) . . ?
N12 C36 N11 115.3(2) . . ?
N12 C36 C37 120.0(2) . . ?
N11 C36 C37 124.5(2) . . ?
C38 C37 C36 120.1(2) . . ?
C37 C38 C39 119.4(2) . . ?
C40 C39 C38 118.5(2) . . ?
N12 C40 C39 123.5(2) . . ?
O1S C2S C1S 108.7(2) . . ?
C2S O1S C3S 112.2(2) . . ?
O1S C3S C4S 109.6(3) . . ?
Cl3 C5S Cl4 118.5(19) . . ?
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 2.3193(3) . y
Co2 Co3 2.3352(3) . y
Co1 Cl1 2.4559(5) . y
Co3 Cl2 2.4893(5) . y
Co1 N1 1.9795(15) . y
Co1 N4 1.9961(14) . y
Co1 N7 1.9698(15) . y
Co1 N10 1.9761(15) . y
Co2 N2 1.9132(14) . y
Co2 N5 1.9029(14) . y
Co2 N8 1.9070(14) . y
Co2 N11 1.9062(14) . y
Co3 N3 1.9921(15) . y
Co3 N6 1.986(2) . y
Co3 N9 1.9950(15) . y
Co3 N12 1.9949(15) . y
N1 C1 1.353(2) . ?
N1 C5 1.363(2) . ?
N2 C6 1.365(2) . ?
N2 C5 1.367(2) . ?
N3 C10 1.353(2) . ?
N3 C6 1.365(2) . ?
N4 C11 1.354(2) . ?
N4 C15 1.364(2) . ?
N5 C16 1.364(2) . ?
N5 C15 1.369(2) . ?
N6 C20 1.353(2) . ?
N6 C16 1.368(2) . ?
N7 C21 1.349(2) . ?
N7 C25 1.367(2) . ?
N8 C25 1.363(2) . ?
N8 C26 1.375(2) . ?
N9 C30 1.355(2) . ?
N9 C26 1.362(2) . ?
N10 C31 1.354(2) . ?
N10 C35 1.365(2) . ?
N11 C35 1.368(2) . ?
N11 C36 1.371(2) . ?
N12 C40 1.356(2) . ?
N12 C36 1.363(2) . ?
C1 C2 1.375(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.370(3) . ?
C4 C5 1.408(2) . ?
C6 C7 1.412(2) . ?
C7 C8 1.365(3) . ?
C8 C9 1.397(3) . ?
C9 C10 1.372(3) . ?
C11 C12 1.373(3) . ?
C12 C13 1.392(3) . ?
C13 C14 1.367(3) . ?
C14 C15 1.414(2) . ?
C16 C17 1.411(2) . ?
C17 C18 1.367(3) . ?
C18 C19 1.388(3) . ?
C19 C20 1.368(3) . ?
C21 C22 1.371(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.368(3) . ?
C24 C25 1.415(2) . ?
C26 C27 1.411(2) . ?
C27 C28 1.375(3) . ?
C28 C29 1.386(3) . ?
C29 C30 1.373(3) . ?
C31 C32 1.373(3) . ?
C32 C33 1.386(3) . ?
C33 C34 1.373(3) . ?
C34 C35 1.412(2) . ?
C36 C37 1.414(2) . ?
C37 C38 1.370(3) . ?
C38 C39 1.390(3) . ?
C39 C40 1.369(3) . ?
C1S C2S 1.505(4) . ?
C2S O1S 1.416(3) . ?
O1S C3S 1.420(3) . ?
C3S C4S 1.491(5) . ?
C5S Cl3 1.64(2) . ?
C5S Cl4 1.68(3) . ?
