#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:13:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178941 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/70/4117054.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_4117054
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Glenn T. Jordan'
'Carlos A. Murillo'
_publ_section_title
;
 Symmetrical and Unsymmetrical Compounds Having a Linear Co36+ Chain
 Ligated by a Spiral Set of Dipyridyl Anions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10377
_journal_page_last               10381
_journal_paper_doi               10.1021/ja971997h
_journal_volume                  119
_journal_year                    1997
_chemical_compound_source        synthesis
_chemical_formula_structural     'Co3(dpa)4(BF4)2, 2(CH2Cl2)'
_chemical_formula_sum            'C42 H36 B2 Cl4 Co3 F8 N12'
_chemical_formula_weight         1201.04
_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                 114.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.594(2)
_cell_length_b                   13.754(4)
_cell_length_c                   18.937(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      9.1
_cell_volume                     4871(2)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'SHELXTL (Siemens, 1990)'
_computing_publication_material  'SHELXTL (Siemens, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST'
_diffrn_measurement_method       'Frame data from 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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19422
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       plate
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_obs          0.0700
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0229P)²+60.4235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1686
_refine_ls_wR_factor_obs         0.1482
_reflns_number_observed          4989
_reflns_number_total             6364
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971997h_4.cif
_cod_data_source_block           cmpd_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+60.4235P] 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^)+(0.0229P)^2^+60.4235P] 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        4870.8(18)
_cod_database_code               4117054
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 0.23910(5) 0.13890(7) 0.14395(6) 0.0244(3) Uani 1 d . .
Co3 Co 0.32794(6) -0.13902(7) 0.27472(6) 0.0243(3) Uani 1 d . .
Co2 Co 0.28240(6) -0.00194(8) 0.20703(6) 0.0237(3) Uani 1 d . .
B1 B 0.1871(8) 0.3751(9) 0.0549(8) 0.060(4) Uani 1 d . .
F1 F 0.1950(3) 0.2774(3) 0.0779(3) 0.0431(12) Uani 1 d . .
F2 F 0.2569(5) 0.4109(5) 0.0763(6) 0.121(3) Uani 1 d . .
F3 F 0.1497(5) 0.3818(6) -0.0218(4) 0.123(3) Uani 1 d . .
F4 F 0.1573(5) 0.4236(5) 0.0953(4) 0.103(3) Uani 1 d . .
B2 B 0.3972(6) -0.3641(8) 0.3831(7) 0.044(3) Uani 1 d . .
F5 F 0.3737(3) -0.2737(3) 0.3431(3) 0.0429(12) Uani 1 d . .
F6 F 0.3366(4) -0.4136(5) 0.3751(5) 0.113(3) Uani 1 d . .
F7 F 0.4339(4) -0.4116(5) 0.3506(4) 0.102(3) Uani 1 d . .
F8 F 0.4385(4) -0.3438(5) 0.4593(4) 0.086(2) Uani 1 d . .
N1 N 0.3164(3) 0.2059(4) 0.2292(4) 0.0251(15) Uani 1 d . .
N2 N 0.3738(3) 0.0571(4) 0.2573(3) 0.0235(15) Uani 1 d . .
N3 N 0.4221(3) -0.0962(4) 0.2857(3) 0.0255(15) Uani 1 d . .
N4 N 0.1792(3) 0.1498(5) 0.2016(3) 0.0258(15) Uani 1 d . .
N5 N 0.2582(3) 0.0409(4) 0.2883(4) 0.0251(15) Uani 1 d . .
N6 N 0.3415(3) -0.0677(4) 0.3686(4) 0.027(2) Uani 1 d . .
N7 N 0.1640(4) 0.0614(5) 0.0654(4) 0.032(2) Uani 1 d . .
N8 N 0.1909(3) -0.0606(5) 0.1564(4) 0.030(2) Uani 1 d . .
N9 N 0.2293(4) -0.1724(5) 0.2567(4) 0.032(2) Uani 1 d . .
N10 N 0.3010(3) 0.1161(4) 0.0904(3) 0.026(2) Uani 1 d . .
N11 N 0.3070(4) -0.0450(5) 0.1267(4) 0.028(2) Uani 1 d . .
N12 N 0.3112(4) -0.1999(4) 0.1747(4) 0.028(2) Uani 1 d . .
C1 C 0.3101(5) 0.2987(6) 0.2490(5) 0.032(2) Uani 1 d . .
H1 H 0.2680(5) 0.3330(6) 0.2189(5) 0.039 Uiso 1 calc R .
C2 C 0.3623(4) 0.3453(6) 0.3110(5) 0.032(2) Uani 1 d . .
H2 H 0.3559(4) 0.4099(6) 0.3230(5) 0.039 Uiso 1 calc R .
C3 C 0.4237(5) 0.2958(6) 0.3549(5) 0.037(2) Uani 1 d . .
H3 H 0.4603(5) 0.3267(6) 0.3972(5) 0.045 Uiso 1 calc R .
C4 C 0.4318(4) 0.2011(6) 0.3373(5) 0.033(2) Uani 1 d . .
H4 H 0.4742(4) 0.1672(6) 0.3668(5) 0.040 Uiso 1 calc R .
C5 C 0.3765(4) 0.1550(6) 0.2748(4) 0.027(2) Uani 1 d . .
C6 C 0.4760(4) -0.1598(6) 0.2977(4) 0.031(2) Uani 1 d . .
H6 H 0.4679(4) -0.2259(6) 0.3040(4) 0.037 Uiso 1 calc R .
C7 C 0.5411(4) -0.1337(6) 0.3013(5) 0.033(2) Uani 1 d . .
H7 H 0.5774(4) -0.1799(6) 0.3108(5) 0.040 Uiso 1 calc R .
C8 C 0.5518(4) -0.0356(6) 0.2904(5) 0.033(2) Uani 1 d . .
H8 H 0.5959(4) -0.0151(6) 0.2918(5) 0.040 Uiso 1 calc R .
C9 C 0.4986(4) 0.0311(6) 0.2776(4) 0.028(2) Uani 1 d . .
H9 H 0.5060(4) 0.0971(6) 0.2703(4) 0.034 Uiso 1 calc R .
C10 C 0.4335(4) 0.0002(5) 0.2756(4) 0.024(2) Uani 1 d . .
C11 C 0.1191(4) 0.2042(6) 0.1757(5) 0.035(2) Uani 1 d . .
H11 H 0.1058(4) 0.2385(6) 0.1288(5) 0.042 Uiso 1 calc R .
C12 C 0.0774(5) 0.2113(7) 0.2148(6) 0.046(2) Uani 1 d . .
H12 H 0.0358(5) 0.2498(7) 0.1951(6) 0.056 Uiso 1 calc R .
C13 C 0.0966(5) 0.1612(7) 0.2844(6) 0.046(3) Uani 1 d . .
H13 H 0.0689(5) 0.1669(7) 0.3130(6) 0.056 Uiso 1 calc R .
C14 C 0.1554(5) 0.1040(6) 0.3106(5) 0.039(2) Uani 1 d . .
H14 H 0.1676(5) 0.0674(6) 0.3563(5) 0.046 Uiso 1 calc R .
C15 C 0.1978(4) 0.0998(5) 0.2697(4) 0.026(2) Uani 1 d . .
C16 C 0.3937(4) -0.0915(6) 0.4387(5) 0.034(2) Uani 1 d . .
H16 H 0.4226(4) -0.1459(6) 0.4425(5) 0.041 Uiso 1 calc R .
C17 C 0.4058(5) -0.0384(7) 0.5046(5) 0.048(3) Uani 1 d . .
H17 H 0.4424(5) -0.0566(7) 0.5527(5) 0.058 Uiso 1 calc R .
C18 C 0.3638(5) 0.0423(7) 0.4997(5) 0.049(3) Uani 1 d . .
H18 H 0.3710(5) 0.0785(7) 0.5445(5) 0.059 Uiso 1 calc R .
C19 C 0.3124(5) 0.0685(6) 0.4300(5) 0.038(2) Uani 1 d . .
H19 H 0.2834(5) 0.1228(6) 0.4263(5) 0.045 Uiso 1 calc R .
C20 C 0.3019(4) 0.0146(6) 0.3628(4) 0.029(2) Uani 1 d . .
C21 C 0.1292(4) 0.0932(7) -0.0081(4) 0.035(2) Uani 1 d . .
H21 H 0.1406(4) 0.1553(7) -0.0203(4) 0.042 Uiso 1 calc R .
C22 C 0.0784(5) 0.0410(8) -0.0658(5) 0.051(3) Uani 1 d . .
H22 H 0.0558(5) 0.0660(8) -0.1165(5) 0.061 Uiso 1 calc R .
C23 C 0.0608(5) -0.0504(8) -0.0477(6) 0.057(3) Uani 1 d . .
H23 H 0.0250(5) -0.0876(8) -0.0860(6) 0.068 Uiso 1 calc R .
C24 C 0.0954(5) -0.0853(7) 0.0249(5) 0.048(3) Uani 1 d . .
H24 H 0.0841(5) -0.1476(7) 0.0368(5) 0.058 Uiso 1 calc R .
C25 C 0.1473(4) -0.0307(7) 0.0824(5) 0.037(2) Uani 1 d . .
C26 C 0.2171(5) -0.2363(6) 0.3045(5) 0.042(2) Uani 1 d . .
H26 H 0.2562(5) -0.2649(6) 0.3457(5) 0.050 Uiso 1 calc R .
C27 C 0.1488(6) -0.2598(8) 0.2938(6) 0.057(3) Uani 1 d . .
H27 H 0.1412(6) -0.3042(8) 0.3272(6) 0.068 Uiso 1 calc R .
C28 C 0.0919(6) -0.2178(8) 0.2337(7) 0.060(3) Uani 1 d . .
H28 H 0.0449(6) -0.2336(8) 0.2258(7) 0.072 Uiso 1 calc R .
C29 C 0.1032(5) -0.1539(7) 0.1860(6) 0.046(2) Uani 1 d . .
H29 H 0.0641(5) -0.1254(7) 0.1449(6) 0.056 Uiso 1 calc R .
C30 C 0.1723(4) -0.1301(6) 0.1971(5) 0.031(2) Uani 1 d . .
C31 C 0.3235(5) 0.1888(6) 0.0584(5) 0.036(2) Uani 1 d . .
H31 H 0.3073(5) 0.2520(6) 0.0608(5) 0.044 Uiso 1 calc R .
C32 C 0.3682(5) 0.1766(6) 0.0228(5) 0.042(2) Uani 1 d . .
H32 H 0.3814(5) 0.2298(6) 0.0006(5) 0.051 Uiso 1 calc R .
C33 C 0.3940(5) 0.0837(7) 0.0200(5) 0.041(2) Uani 1 d . .
H33 H 0.4251(5) 0.0733(7) -0.0040(5) 0.049 Uiso 1 calc R .
C34 C 0.3738(4) 0.0088(6) 0.0522(4) 0.032(2) Uani 1 d . .
H34 H 0.3911(4) -0.0541(6) 0.0510(4) 0.039 Uiso 1 calc R .
C35 C 0.3272(4) 0.0245(6) 0.0875(4) 0.027(2) Uani 1 d . .
C36 C 0.3035(5) -0.2979(6) 0.1652(5) 0.042(2) Uani 1 d . .
H36 H 0.3063(5) -0.3361(6) 0.2075(5) 0.051 Uiso 1 calc R .
C37 C 0.2918(5) -0.3431(7) 0.0965(5) 0.046(2) Uani 1 d . .
H37 H 0.2871(5) -0.4110(7) 0.0914(5) 0.055 Uiso 1 calc R .
C38 C 0.2870(5) -0.2851(7) 0.0346(5) 0.045(2) Uani 1 d . .
H38 H 0.2794(5) -0.3138(7) -0.0133(5) 0.055 Uiso 1 calc R .
C39 C 0.2933(5) -0.1879(6) 0.0429(5) 0.035(2) Uani 1 d . .
H39 H 0.2895(5) -0.1492(6) 0.0004(5) 0.043 Uiso 1 calc R .
C40 C 0.3051(4) -0.1446(6) 0.1126(4) 0.029(2) Uani 1 d . .
C41 C 0.0645(14) 0.5893(12) -0.0185(12) 0.164(10) Uani 1 d . .
Cl1 Cl 0.0966(2) 0.6494(4) -0.0763(3) 0.130(2) Uani 1 d . .
Cl2A Cl 0.0143(8) 0.6573(8) 0.0102(16) 0.117(5) Uani 0.55(5) d P 1
Cl2B Cl 0.0591(32) 0.6461(10) 0.0544(22) 0.153(15) Uani 0.45(5) d P 2
C42A C 0.1671(17) 0.0195(26) -0.2328(17) 0.084(13) Uani 0.52(4) d PD 1
Cl3A Cl 0.0737(12) 0.0070(23) -0.2649(15) 0.099(6) Uani 0.52(4) d PD 1
Cl4A Cl 0.2013(6) 0.1017(19) -0.1537(6) 0.098(6) Uani 0.52(4) d PD 1
C42B C 0.1323(26) 0.0125(44) -0.2713(31) 0.141(23) Uani 0.48(4) d PD 2
Cl3B Cl 0.0463(21) -0.0005(26) -0.2718(16) 0.106(8) Uani 0.48(4) d PD 2
Cl4B Cl 0.1901(13) 0.0491(23) -0.1762(27) 0.186(10) Uani 0.48(4) d PD 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'
F F 0.0171 0.0103 '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_publ_flag
Co3 Co2 Co1 177.58(6) y
N7 Co1 N10 89.9(3) y
N7 Co1 N1 174.6(3) y
N10 Co1 N1 91.2(3) y
N7 Co1 N4 89.1(3) y
N10 Co1 N4 174.8(3) y
N1 Co1 N4 89.4(3) y
N7 Co1 F1 91.8(2) y
N10 Co1 F1 92.7(2) y
N1 Co1 F1 93.4(2) y
N4 Co1 F1 92.4(2) y
N7 Co1 Co2 86.9(2) y
N10 Co1 Co2 86.4(2) y
N1 Co1 Co2 87.9(2) y
N4 Co1 Co2 88.4(2) y
F1 Co1 Co2 178.47(14) y
N11 Co2 N5 179.6(3) y
N11 Co2 N2 89.7(3) y
N5 Co2 N2 90.1(3) y
N11 Co2 N8 90.2(3) y
N5 Co2 N8 90.0(3) y
N2 Co2 N8 179.8(2) y
N11 Co2 Co3 90.5(2) y
N5 Co2 Co3 89.2(2) y
N2 Co2 Co3 89.0(2) y
N8 Co2 Co3 91.1(2) y
N11 Co2 Co1 91.3(2) y
N5 Co2 Co1 89.0(2) y
N2 Co2 Co1 89.3(2) y
N8 Co2 Co1 90.5(2) y
N6 Co3 N3 89.7(3) y
N6 Co3 N12 174.8(3) y
N3 Co3 N12 89.8(3) y
N6 Co3 N9 91.1(3) y
N3 Co3 N9 174.7(3) y
N12 Co3 N9 88.9(3) y
N6 Co3 F5 91.4(2) y
N3 Co3 F5 91.7(2) y
N12 Co3 F5 93.8(2) y
N9 Co3 F5 93.5(2) y
N6 Co3 Co2 88.0(2) y
N3 Co3 Co2 88.1(2) y
N12 Co3 Co2 86.9(2) y
N9 Co3 Co2 86.7(2) y
F5 Co3 Co2 179.30(14) y
F3 B1 F4 113.2(10) ?
F3 B1 F1 110.2(11) ?
F4 B1 F1 108.7(9) ?
F3 B1 F2 110.1(10) ?
F4 B1 F2 108.5(12) ?
F1 B1 F2 105.9(9) ?
B1 F1 Co1 162.2(7) ?
F7 B2 F8 111.6(9) ?
F7 B2 F6 111.9(10) ?
F8 B2 F6 110.8(9) ?
F7 B2 F5 108.2(9) ?
F8 B2 F5 107.8(8) ?
F6 B2 F5 106.3(8) ?
B2 F5 Co3 175.1(6) ?
C1 N1 C5 118.3(7) ?
C1 N1 Co1 122.3(5) ?
C5 N1 Co1 119.2(5) ?
C10 N2 C5 123.6(7) ?
C10 N2 Co2 118.5(5) ?
C5 N2 Co2 117.9(5) ?
C6 N3 C10 118.2(7) ?
C6 N3 Co3 121.9(5) ?
C10 N3 Co3 119.7(5) ?
C11 N4 C15 118.3(7) ?
C11 N4 Co1 122.3(5) ?
C15 N4 Co1 119.4(5) ?
C20 N5 C15 123.1(6) ?
C20 N5 Co2 118.1(5) ?
C15 N5 Co2 118.8(5) ?
C16 N6 C20 118.7(7) ?
C16 N6 Co3 121.8(5) ?
C20 N6 Co3 119.2(5) ?
C21 N7 C25 117.5(7) ?
C21 N7 Co1 121.3(6) ?
C25 N7 Co1 121.1(5) ?
C25 N8 C30 124.2(7) ?
C25 N8 Co2 118.3(5) ?
C30 N8 Co2 117.5(5) ?
C26 N9 C30 119.3(7) ?
C26 N9 Co3 120.0(6) ?
C30 N9 Co3 120.7(5) ?
C31 N10 C35 116.4(7) ?
C31 N10 Co1 122.4(5) ?
C35 N10 Co1 121.1(5) ?
C35 N11 C40 124.8(6) ?
C35 N11 Co2 117.4(5) ?
C40 N11 Co2 117.8(5) ?
C36 N12 C40 118.4(7) ?
C36 N12 Co3 120.9(5) ?
C40 N12 Co3 120.7(5) ?
N1 C1 C2 123.1(8) ?
C3 C2 C1 118.8(8) ?
C2 C3 C4 119.9(8) ?
C3 C4 C5 119.7(8) ?
N1 C5 N2 114.4(7) ?
N1 C5 C4 120.1(7) ?
N2 C5 C4 125.3(7) ?
N3 C6 C7 123.9(8) ?
C6 C7 C8 117.4(7) ?
C9 C8 C7 120.5(7) ?
C8 C9 C10 119.3(8) ?
N3 C10 N2 113.5(7) ?
N3 C10 C9 120.6(7) ?
N2 C10 C9 125.7(7) ?
N4 C11 C12 122.5(8) ?
C11 C12 C13 119.3(8) ?
C14 C13 C12 119.5(8) ?
C13 C14 C15 119.7(8) ?
N4 C15 C14 120.7(7) ?
N4 C15 N5 113.5(6) ?
C14 C15 N5 125.7(7) ?
N6 C16 C17 122.0(8) ?
C16 C17 C18 119.6(8) ?
C19 C18 C17 119.4(8) ?
C18 C19 C20 120.2(8) ?
N5 C20 N6 114.5(7) ?
N5 C20 C19 125.3(7) ?
N6 C20 C19 120.0(7) ?
N7 C21 C22 123.9(9) ?
C21 C22 C23 118.2(9) ?
C24 C23 C22 119.6(9) ?
C23 C24 C25 120.9(9) ?
N8 C25 C24 126.8(9) ?
N8 C25 N7 113.0(7) ?
C24 C25 N7 119.9(8) ?
N9 C26 C27 121.1(9) ?
C26 C27 C28 119.3(9) ?
C29 C28 C27 120.1(9) ?
C28 C29 C30 120.4(9) ?
N9 C30 N8 114.3(7) ?
N9 C30 C29 119.7(7) ?
N8 C30 C29 125.9(8) ?
N10 C31 C32 124.3(8) ?
C31 C32 C33 118.7(8) ?
C34 C33 C32 119.2(8) ?
C33 C34 C35 120.2(8) ?
N11 C35 N10 113.7(6) ?
N11 C35 C34 125.0(7) ?
N10 C35 C34 121.2(7) ?
N12 C36 C37 122.7(8) ?
C36 C37 C38 117.7(8) ?
C39 C38 C37 120.2(8) ?
C38 C39 C40 120.8(8) ?
N12 C40 C39 120.2(7) ?
N12 C40 N11 113.6(6) ?
C39 C40 N11 126.1(7) ?
Cl2B C41 Cl1 119.5(13) ?
Cl2A C41 Cl1 113.7(11) ?
Cl3A C42A Cl4A 110.0(21) ?
Cl4B C42B Cl3B 106.2(22) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N7 1.953(7) y
Co1 N10 1.958(6) y
Co1 N1 1.958(6) y
Co1 N4 1.965(6) y
Co1 F1 2.250(5) y
Co1 Co2 2.254(2) y
Co2 N11 1.889(6) y
Co2 N5 1.899(6) y
Co2 N2 1.899(6) y
Co2 N8 1.900(6) y
Co3 N6 1.946(6) y
Co3 N3 1.954(6) y
Co3 N12 1.965(6) y
Co3 N9 1.968(7) y
Co3 F5 2.230(5) y
Co3 Co2 2.252(2) y
B1 F3 1.331(15) ?
B1 F4 1.342(13) ?
B1 F1 1.402(13) ?
B1 F2 1.41(2) ?
B2 F7 1.329(13) ?
B2 F8 1.362(12) ?
B2 F6 1.373(13) ?
B2 F5 1.431(11) ?
N1 C1 1.352(10) y
N1 C5 1.369(10) y
N2 C10 1.373(10) y
N2 C5 1.383(10) y
N3 C6 1.355(10) y
N3 C10 1.373(10) y
N4 C11 1.350(10) y
N4 C15 1.368(10) y
N5 C20 1.366(10) y
N5 C15 1.399(10) y
N6 C16 1.352(10) y
N6 C20 1.372(10) y
N7 C21 1.344(10) y
N7 C25 1.386(11) y
N8 C25 1.374(10) y
N8 C30 1.379(10) y
N9 C26 1.359(10) y
N9 C30 1.370(11) y
N10 C31 1.349(10) y
N10 C35 1.380(10) y
N11 C35 1.376(10) y
N11 C40 1.394(10) y
N12 C36 1.360(11) y
N12 C40 1.361(10) y
C1 C2 1.374(11) ?
C2 C3 1.369(12) ?
C3 C4 1.373(12) ?
C4 C5 1.404(11) ?
C6 C7 1.362(11) ?
C7 C8 1.397(12) ?
C8 C9 1.371(11) ?
C9 C10 1.392(10) ?
C11 C12 1.352(12) ?
C12 C13 1.391(13) ?
C13 C14 1.352(12) ?
C14 C15 1.391(11) ?
C16 C17 1.376(12) ?
C17 C18 1.387(13) ?
C18 C19 1.350(12) ?
C19 C20 1.410(11) ?
C21 C22 1.358(12) ?
C22 C23 1.390(14) ?
C23 C24 1.344(13) ?
C24 C25 1.385(12) ?
C26 C27 1.373(13) ?
C27 C28 1.374(14) ?
C28 C29 1.349(13) ?
C29 C30 1.386(12) ?
C31 C32 1.358(12) ?
C32 C33 1.393(12) ?
C33 C34 1.349(12) ?
C34 C35 1.397(11) ?
C36 C37 1.370(12) ?
C37 C38 1.387(13) ?
C38 C39 1.346(12) ?
C39 C40 1.375(11) ?
C41 Cl2B 1.63(2) ?
C41 Cl2A 1.65(2) ?
C41 Cl1 1.71(2) ?
C42A Cl3A 1.77(2) ?
C42A Cl4A 1.77(2) ?
C42B Cl4B 1.77(3) ?
C42B Cl3B 1.77(2) ?
