#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:08:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179314 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321112.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_4321112
loop_
_publ_author_name
'Rodolphe Clérac'
'F. Albert Cotton'
'Kim R. Dunbar'
'Tongbu Lu'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_contact_author_address
; Dept. of Chemistry
  P.O. Box 30012
  Texas A&M University
  College Station, TX 77842-3012
  USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(409) 845 9351'
_publ_contact_author_name        'F.A. Cotton'
_publ_contact_author_phone       '(409) 845 4432'
_publ_section_title
;
 New Linear Tricobalt Complex of Di(2-pyridyl)amide (dpa),
 [Co3(dpa)4(CH3CN)2][PF6]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3065
_journal_page_last               3070
_journal_paper_doi               10.1021/ic000042o
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_structural     '[Co3(dpa)4(CH3CN)2][PF6]2.3CH3CN'
_chemical_formula_sum            'C50 H47 Co3 F12 N17 P2'
_chemical_formula_weight         1352.78
_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
_cell_angle_alpha                99.072(4)
_cell_angle_beta                 104.152(7)
_cell_angle_gamma                101.106(7)
_cell_formula_units_Z            2
_cell_length_a                   12.498(2)
_cell_length_b                   12.5101(5)
_cell_length_c                   19.913(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     2893.0(5)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12760
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.934
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_obs          0.0611
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0583P)²+17.6645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1594
_refine_ls_wR_factor_obs         0.1522
_reflns_number_observed          6086
_reflns_number_total             6844
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000042o_2.cif
_cod_data_source_block           rac2
_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^)+(0.0583P)^2^+17.6645P] 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^)+(0.0583P)^2^+17.6645P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321112
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.31217(7) 0.83904(6) 0.12510(4) 0.0211(2) Uani 1 d . .
Co2 Co 0.43313(6) 0.80844(6) 0.22368(4) 0.0203(2) Uani 1 d . .
Co3 Co 0.55260(7) 0.77825(6) 0.32323(4) 0.0220(2) Uani 1 d . .
N1 N 0.3893(4) 0.7475(4) 0.0712(2) 0.0240(11) Uani 1 d . .
N2 N 0.5395(4) 0.7879(4) 0.1723(2) 0.0228(11) Uani 1 d . .
N3 N 0.6757(4) 0.8273(4) 0.2799(2) 0.0251(11) Uani 1 d . .
N4 N 0.2082(4) 0.7003(4) 0.1272(2) 0.0234(11) Uani 1 d . .
N5 N 0.3623(4) 0.6536(4) 0.1958(2) 0.0222(11) Uani 1 d . .
N6 N 0.5243(4) 0.6246(4) 0.2678(2) 0.0236(11) Uani 1 d . .
N7 N 0.4331(4) 0.9754(4) 0.1361(2) 0.0231(11) Uani 1 d . .
N8 N 0.5049(4) 0.9627(4) 0.2517(2) 0.0231(11) Uani 1 d . .
N9 N 0.5661(4) 0.9368(4) 0.3653(2) 0.0247(11) Uani 1 d . .
N12 N 0.4135(4) 0.7335(4) 0.3523(2) 0.0227(11) Uani 1 d . .
N11 N 0.3271(4) 0.8308(4) 0.2753(2) 0.0225(11) Uani 1 d . .
N10 N 0.2508(4) 0.9239(4) 0.1917(2) 0.0239(11) Uani 1 d . .
N13 N 0.2079(4) 0.8642(4) 0.0338(2) 0.0235(11) Uani 1 d . .
N14 N 0.6610(4) 0.7503(4) 0.4133(2) 0.0277(12) Uani 1 d . .
C1 C 0.3335(5) 0.6870(5) 0.0052(3) 0.0274(14) Uani 1 d . .
H1A H 0.2567(5) 0.6865(5) -0.0136(3) 0.033 Uiso 1 calc R .
C2 C 0.3843(6) 0.6260(5) -0.0360(3) 0.033(2) Uani 1 d . .
H2A H 0.3436(6) 0.5856(5) -0.0821(3) 0.040 Uiso 1 calc R .
C3 C 0.4969(6) 0.6261(5) -0.0073(3) 0.034(2) Uani 1 d . .
H3A H 0.5348(6) 0.5879(5) -0.0348(3) 0.041 Uiso 1 calc R .
C4 C 0.5529(5) 0.6813(5) 0.0606(3) 0.0275(14) Uani 1 d . .
H4A H 0.6289(5) 0.6798(5) 0.0802(3) 0.033 Uiso 1 calc R .
C5 C 0.4970(5) 0.7408(4) 0.1015(3) 0.0239(13) Uani 1 d . .
C6 C 0.6522(5) 0.8224(5) 0.2083(3) 0.0227(13) Uani 1 d . .
C7 C 0.7399(6) 0.8604(5) 0.1791(3) 0.034(2) Uani 1 d . .
H7A H 0.7236(6) 0.8569(5) 0.1300(3) 0.041 Uiso 1 calc R .
C8 C 0.8500(6) 0.9028(6) 0.2219(3) 0.038(2) Uani 1 d . .
H8A H 0.9091(6) 0.9272(6) 0.2022(3) 0.046 Uiso 1 calc R .
C9 C 0.8721(6) 0.9089(6) 0.2942(3) 0.042(2) Uani 1 d . .
H9A H 0.9462(6) 0.9380(6) 0.3246(3) 0.050 Uiso 1 calc R .
C10 C 0.7839(5) 0.8717(5) 0.3204(3) 0.0315(15) Uani 1 d . .
H10A H 0.7994(5) 0.8773(5) 0.3697(3) 0.038 Uiso 1 calc R .
C11 C 0.0954(5) 0.6817(5) 0.0962(3) 0.0311(15) Uani 1 d . .
H11A H 0.0676(5) 0.7377(5) 0.0763(3) 0.037 Uiso 1 calc R .
C12 C 0.0197(6) 0.5838(6) 0.0927(3) 0.038(2) Uani 1 d . .
H12A H -0.0581(6) 0.5719(6) 0.0695(3) 0.046 Uiso 1 calc R .
C13 C 0.0608(6) 0.5036(6) 0.1241(4) 0.040(2) Uani 1 d . .
H13A H 0.0110(6) 0.4358(6) 0.1222(4) 0.048 Uiso 1 calc R .
C14 C 0.1738(6) 0.5226(5) 0.1580(3) 0.036(2) Uani 1 d . .
H14A H 0.2012(6) 0.4686(5) 0.1805(3) 0.043 Uiso 1 calc R .
C15 C 0.2487(5) 0.6216(5) 0.1594(3) 0.0237(14) Uani 1 d . .
C16 C 0.4286(5) 0.5817(5) 0.2111(3) 0.0232(13) Uani 1 d . .
C17 C 0.4112(5) 0.4733(5) 0.1711(3) 0.0286(14) Uani 1 d . .
H17A H 0.3463(5) 0.4441(5) 0.1321(3) 0.034 Uiso 1 calc R .
C18 C 0.4870(6) 0.4104(5) 0.1882(3) 0.035(2) Uani 1 d . .
H18A H 0.4740(6) 0.3375(5) 0.1618(3) 0.042 Uiso 1 calc R .
C19 C 0.5837(6) 0.4549(5) 0.2449(3) 0.038(2) Uani 1 d . .
H19A H 0.6374(6) 0.4129(5) 0.2575(3) 0.046 Uiso 1 calc R .
C20 C 0.5996(6) 0.5612(5) 0.2823(3) 0.034(2) Uani 1 d . .
H20A H 0.6663(6) 0.5915(5) 0.3200(3) 0.040 Uiso 1 calc R .
C21 C 0.4411(5) 1.0230(5) 0.0806(3) 0.0291(14) Uani 1 d . .
H21A H 0.3867(5) 0.9914(5) 0.0365(3) 0.035 Uiso 1 calc R .
C22 C 0.5244(6) 1.1147(5) 0.0854(3) 0.036(2) Uani 1 d . .
H22A H 0.5251(6) 1.1467(5) 0.0458(3) 0.043 Uiso 1 calc R .
C23 C 0.6077(6) 1.1600(5) 0.1491(3) 0.0332(15) Uiso 1 d . .
H23A H 0.6667(6) 1.2221(5) 0.1532(3) 0.040 Uiso 1 calc R .
C24 C 0.6024(6) 1.1126(5) 0.2062(3) 0.0322(15) Uani 1 d . .
H24A H 0.6582(6) 1.1419(5) 0.2500(3) 0.039 Uiso 1 calc R .
C25 C 0.5135(5) 1.0203(5) 0.1989(3) 0.0236(13) Uani 1 d . .
C26 C 0.5449(5) 1.0099(5) 0.3223(3) 0.0275(14) Uani 1 d . .
C27 C 0.5551(6) 1.1222(5) 0.3519(3) 0.034(2) Uani 1 d . .
H27A H 0.5419(6) 1.1725(5) 0.3222(3) 0.041 Uiso 1 calc R .
C28 C 0.5842(6) 1.1584(5) 0.4238(3) 0.041(2) Uani 1 d . .
H28A H 0.5907(6) 1.2334(5) 0.4437(3) 0.049 Uiso 1 calc R .
C29 C 0.6041(6) 1.0839(6) 0.4669(3) 0.038(2) Uani 1 d . .
H29A H 0.6248(6) 1.1075(6) 0.5165(3) 0.046 Uiso 1 calc R .
C30 C 0.5930(5) 0.9752(5) 0.4361(3) 0.0317(15) Uani 1 d . .
H30A H 0.6048(5) 0.9245(5) 0.4657(3) 0.038 Uiso 1 calc R .
C40 C 0.4061(6) 0.6616(5) 0.3965(3) 0.031(2) Uani 1 d . .
H40A H 0.4705(6) 0.6349(5) 0.4139(3) 0.037 Uiso 1 calc R .
C41 C 0.1600(5) 0.8766(5) -0.0193(3) 0.0284(14) Uani 1 d . .
C39 C 0.3128(6) 0.6260(5) 0.4170(3) 0.035(2) Uani 1 d . .
H39A H 0.3133(6) 0.5775(5) 0.4486(3) 0.042 Uiso 1 calc R .
C42 C 0.1028(6) 0.8913(6) -0.0893(3) 0.043(2) Uani 1 d . .
C38 C 0.2156(6) 0.6626(5) 0.3904(3) 0.038(2) Uani 1 d . .
H38A H 0.1488(6) 0.6383(5) 0.4032(3) 0.045 Uiso 1 calc R .
C43 C 0.7167(6) 0.7319(6) 0.4601(4) 0.042(2) Uiso 1 d . .
C37 C 0.2187(6) 0.7341(5) 0.3454(3) 0.033(2) Uani 1 d . .
H37A H 0.1539(6) 0.7597(5) 0.3273(3) 0.040 Uiso 1 calc R .
C44 C 0.7934(9) 0.7104(9) 0.5221(5) 0.083(3) Uiso 1 d . .
C36 C 0.3184(5) 0.7698(5) 0.3258(3) 0.0241(14) Uani 1 d . .
C35 C 0.2625(5) 0.9043(5) 0.2587(3) 0.0239(13) Uani 1 d . .
C34 C 0.2177(5) 0.9654(5) 0.3059(3) 0.0316(15) Uani 1 d . .
H34A H 0.2255(5) 0.9518(5) 0.3517(3) 0.038 Uiso 1 calc R .
C33 C 0.1627(6) 1.0451(5) 0.2853(3) 0.036(2) Uani 1 d . .
H33A H 0.1314(6) 1.0850(5) 0.3164(3) 0.043 Uiso 1 calc R .
C32 C 0.1542(6) 1.0658(5) 0.2183(3) 0.036(2) Uani 1 d . .
H32A H 0.1180(6) 1.1208(5) 0.2034(3) 0.044 Uiso 1 calc R .
C31 C 0.1992(5) 1.0051(5) 0.1739(3) 0.032(2) Uani 1 d . .
H31A H 0.1941(5) 1.0206(5) 0.1287(3) 0.039 Uiso 1 calc R .
P1 P 0.17280(15) 0.21013(14) 0.01669(9) 0.0348(4) Uani 1 d . .
P2 P 0.9533(2) 0.3083(2) 0.28825(13) 0.0650(7) Uani 1 d . .
F1 F 0.2445(4) 0.2396(4) 0.0978(2) 0.0699(14) Uani 1 d . .
F2 F 0.2638(4) 0.1490(4) -0.0054(3) 0.0615(12) Uani 1 d . .
F3 F 0.2393(4) 0.3261(4) 0.0073(3) 0.0674(13) Uani 1 d . .
F4 F 0.1001(4) 0.1794(4) -0.0635(2) 0.0656(14) Uani 1 d . .
F5 F 0.1077(4) 0.0950(3) 0.0289(2) 0.0515(11) Uani 1 d . .
F6 F 0.0805(4) 0.2693(3) 0.0375(2) 0.0500(10) Uani 1 d . .
F7 F 0.8967(7) 0.1816(7) 0.2528(4) 0.129(2) Uiso 1 d . .
F8 F 1.0109(7) 0.4345(7) 0.3178(4) 0.138(3) Uiso 1 d . .
F9 F 1.0494(10) 0.2984(10) 0.2458(6) 0.097(3) Uiso 0.60 d P 1
F10 F 1.0631(24) 0.2687(23) 0.3215(16) 0.250(12) Uiso 0.60 d P 1
F11 F 0.8648(15) 0.2924(15) 0.3302(9) 0.159(6) Uiso 0.60 d P 1
F12 F 0.8816(9) 0.3298(8) 0.2099(5) 0.082(3) Uiso 0.60 d P 1
F13 F 1.0317(15) 0.2826(12) 0.3515(8) 0.075(4) Uiso 0.40 d P 2
F14 F 0.8468(16) 0.3486(16) 0.3027(10) 0.110(5) Uiso 0.40 d P 2
F15 F 1.0092(29) 0.3337(27) 0.2274(17) 0.196(13) Uiso 0.40 d P 2
F16 F 0.8503(23) 0.3399(21) 0.2399(15) 0.065(7) Uiso 0.20 d P 3
F17 F 0.9715(26) 0.2876(21) 0.3703(14) 0.070(7) Uiso 0.20 d P 3
N1S N 0.9241(8) 0.6769(8) 0.3810(5) 0.090(3) Uani 1 d . .
N2S N 0.1218(7) 1.0044(8) 0.4584(4) 0.084(2) Uani 1 d . .
N3S N 1.3235(15) 0.3534(10) 0.3121(7) 0.069(5) Uani 0.50 d P .
N4S N 0.7494(17) 0.4489(15) 0.4326(9) 0.086(5) Uani 0.50 d PU .
C1S C 0.9092(8) 0.6501(8) 0.3210(6) 0.068(2) Uani 1 d U .
C2S C 0.8880(10) 0.6142(9) 0.2440(6) 0.088(3) Uani 1 d U .
C3S C 0.1153(8) 0.9394(8) 0.4926(5) 0.067(2) Uani 1 d U .
C4S C 0.1073(9) 0.8590(9) 0.5391(6) 0.084(3) Uani 1 d U .
C5S C 1.4059(15) 0.3703(13) 0.3740(9) 0.053(4) Uani 0.50 d PU .
C6S C 1.4798(22) 0.3996(19) 0.4195(14) 0.104(7) Uani 0.50 d PU .
C7S C 0.8446(24) 0.4607(21) 0.4468(13) 0.099(7) Uani 0.50 d PU .
C8S C 0.9600(22) 0.4810(23) 0.4825(14) 0.110(8) Uani 0.50 d PU .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N10 Co1 N4 89.9(2) . . y
N10 Co1 N1 170.9(2) . . y
N4 Co1 N1 88.7(2) . . y
N10 Co1 N7 89.4(2) . . y
N4 Co1 N7 171.3(2) . . y
N1 Co1 N7 90.6(2) . . y
N10 Co1 N13 96.3(2) . . y
N4 Co1 N13 94.9(2) . . y
N1 Co1 N13 92.8(2) . . y
N7 Co1 N13 93.8(2) . . y
N10 Co1 Co2 86.15(13) . . ?
N4 Co1 Co2 85.71(13) . . ?
N1 Co1 Co2 84.77(13) . . ?
N7 Co1 Co2 85.55(13) . . ?
N13 Co1 Co2 177.46(13) . . y
N8 Co2 N2 89.2(2) . . y
N8 Co2 N5 179.6(2) . . y
N2 Co2 N5 90.5(2) . . y
N8 Co2 N11 90.2(2) . . y
N2 Co2 N11 179.4(2) . . y
N5 Co2 N11 90.1(2) . . y
N8 Co2 Co1 90.23(13) . . ?
N2 Co2 Co1 90.40(13) . . ?
N5 Co2 Co1 90.11(13) . . ?
N11 Co2 Co1 89.46(13) . . ?
N8 Co2 Co3 89.75(13) . . ?
N2 Co2 Co3 90.35(13) . . ?
N5 Co2 Co3 89.92(13) . . ?
N11 Co2 Co3 89.78(13) . . ?
Co1 Co2 Co3 179.25(4) . . ?
N12 Co3 N6 89.6(2) . . y
N12 Co3 N3 170.7(2) . . y
N6 Co3 N3 89.6(2) . . y
N12 Co3 N9 90.2(2) . . y
N6 Co3 N9 171.1(2) . . y
N3 Co3 N9 89.2(2) . . y
N12 Co3 N14 94.6(2) . . y
N6 Co3 N14 94.2(2) . . y
N3 Co3 N14 94.7(2) . . y
N9 Co3 N14 94.7(2) . . y
N12 Co3 Co2 85.45(13) . . ?
N6 Co3 Co2 85.55(13) . . ?
N3 Co3 Co2 85.20(13) . . ?
N9 Co3 Co2 85.56(13) . . ?
N14 Co3 Co2 179.77(12) . . y
C1 N1 C5 119.1(5) . . ?
C1 N1 Co1 120.4(4) . . ?
C5 N1 Co1 120.4(4) . . ?
C6 N2 C5 124.9(5) . . ?
C6 N2 Co2 117.8(4) . . ?
C5 N2 Co2 117.3(4) . . ?
C10 N3 C6 118.1(5) . . ?
C10 N3 Co3 121.0(4) . . ?
C6 N3 Co3 120.8(4) . . ?
C11 N4 C15 119.2(5) . . ?
C11 N4 Co1 120.0(4) . . ?
C15 N4 Co1 120.8(4) . . ?
C16 N5 C15 124.3(5) . . ?
C16 N5 Co2 117.5(4) . . ?
C15 N5 Co2 118.2(4) . . ?
C20 N6 C16 118.3(5) . . ?
C20 N6 Co3 121.5(4) . . ?
C16 N6 Co3 120.1(4) . . ?
C21 N7 C25 117.8(5) . . ?
C21 N7 Co1 121.3(4) . . ?
C25 N7 Co1 120.9(4) . . ?
C26 N8 C25 124.0(5) . . ?
C26 N8 Co2 118.5(4) . . ?
C25 N8 Co2 117.5(4) . . ?
C30 N9 C26 118.1(5) . . ?
C30 N9 Co3 121.8(4) . . ?
C26 N9 Co3 120.1(4) . . ?
C40 N12 C36 117.3(6) . . ?
C40 N12 Co3 121.7(4) . . ?
C36 N12 Co3 120.9(4) . . ?
C35 N11 C36 124.0(5) . . ?
C35 N11 Co2 118.3(4) . . ?
C36 N11 Co2 117.7(4) . . ?
C31 N10 C35 118.4(5) . . ?
C31 N10 Co1 121.2(4) . . ?
C35 N10 Co1 120.4(4) . . ?
C41 N13 Co1 172.6(5) . . ?
C43 N14 Co3 177.7(5) . . ?
N1 C1 C2 122.9(6) . . ?
C1 C2 C3 117.9(6) . . ?
C4 C3 C2 120.2(6) . . ?
C3 C4 C5 120.0(6) . . ?
N1 C5 N2 115.2(5) . . ?
N1 C5 C4 119.4(5) . . ?
N2 C5 C4 125.3(5) . . ?
N2 C6 N3 114.5(5) . . ?
N2 C6 C7 125.3(5) . . ?
N3 C6 C7 119.9(5) . . ?
C8 C7 C6 120.4(6) . . ?
C7 C8 C9 119.0(6) . . ?
C10 C9 C8 118.6(6) . . ?
N3 C10 C9 123.9(6) . . ?
N4 C11 C12 122.5(6) . . ?
C11 C12 C13 118.3(6) . . ?
C14 C13 C12 120.0(6) . . ?
C13 C14 C15 120.3(6) . . ?
N4 C15 N5 114.5(5) . . ?
N4 C15 C14 119.6(5) . . ?
N5 C15 C14 125.7(5) . . ?
N5 C16 N6 115.0(5) . . ?
N5 C16 C17 125.4(5) . . ?
N6 C16 C17 119.4(5) . . ?
C18 C17 C16 120.8(6) . . ?
C17 C18 C19 119.3(6) . . ?
C20 C19 C18 118.7(6) . . ?
N6 C20 C19 123.3(6) . . ?
N7 C21 C22 123.2(6) . . ?
C21 C22 C23 119.3(6) . . ?
C24 C23 C22 118.7(6) . . ?
C23 C24 C25 119.7(6) . . ?
N7 C25 N8 114.6(5) . . ?
N7 C25 C24 121.3(5) . . ?
N8 C25 C24 123.9(5) . . ?
N8 C26 N9 114.8(5) . . ?
N8 C26 C27 124.8(5) . . ?
N9 C26 C27 120.1(5) . . ?
C28 C27 C26 120.2(6) . . ?
C27 C28 C29 119.4(6) . . ?
C30 C29 C28 118.8(6) . . ?
N9 C30 C29 123.4(6) . . ?
C39 C40 N12 124.5(6) . . ?
N13 C41 C42 177.2(7) . . ?
C40 C39 C38 118.6(6) . . ?
C37 C38 C39 119.0(7) . . ?
N14 C43 C44 178.2(8) . . ?
C38 C37 C36 120.5(6) . . ?
N11 C36 N12 114.3(5) . . ?
N11 C36 C37 125.2(5) . . ?
N12 C36 C37 120.1(5) . . ?
N11 C35 N10 114.6(5) . . ?
N11 C35 C34 125.3(5) . . ?
N10 C35 C34 119.9(5) . . ?
C33 C34 C35 120.3(6) . . ?
C34 C33 C32 119.2(6) . . ?
C31 C32 C33 119.0(6) . . ?
N10 C31 C32 123.3(6) . . ?
F4 P1 F6 90.0(2) . . ?
F4 P1 F1 179.0(3) . . ?
F6 P1 F1 89.7(3) . . ?
F4 P1 F3 91.4(3) . . ?
F6 P1 F3 89.3(2) . . ?
F1 P1 F3 89.5(3) . . ?
F4 P1 F2 89.1(2) . . ?
F6 P1 F2 178.9(3) . . ?
F1 P1 F2 91.2(3) . . ?
F3 P1 F2 91.3(3) . . ?
F4 P1 F5 90.5(3) . . ?
F6 P1 F5 90.3(2) . . ?
F1 P1 F5 88.6(2) . . ?
F3 P1 F5 178.1(3) . . ?
F2 P1 F5 89.1(2) . . ?
F13 P2 F8 89.1(6) . . ?
F11 P2 F8 100.4(7) . . ?
F8 P2 F16 89.4(10) . . ?
F13 P2 F7 93.6(6) . . ?
F11 P2 F7 83.3(7) . . ?
F8 P2 F7 175.7(5) . . ?
F16 P2 F7 89.1(10) . . ?
F11 P2 F10 112.6(13) . . ?
F8 P2 F10 94.4(11) . . ?
F7 P2 F10 86.3(10) . . ?
F13 P2 F15 114.9(15) . . ?
F8 P2 F15 80.2(12) . . ?
F7 P2 F15 95.6(12) . . ?
F13 P2 F14 115.3(10) . . ?
F8 P2 F14 81.5(7) . . ?
F7 P2 F14 100.4(8) . . ?
F15 P2 F14 125.8(15) . . ?
F11 P2 F9 167.7(8) . . ?
F8 P2 F9 89.6(5) . . ?
F7 P2 F9 87.1(5) . . ?
F10 P2 F9 59.0(11) . . ?
F8 P2 F17 90.4(9) . . ?
F16 P2 F17 128.6(16) . . ?
F7 P2 F17 93.6(9) . . ?
F11 P2 F12 104.8(8) . . ?
F8 P2 F12 93.0(5) . . ?
F7 P2 F12 83.8(4) . . ?
F10 P2 F12 139.8(12) . . ?
F9 P2 F12 81.6(6) . . ?
F10 F9 P2 58.5(11) . . ?
P2 F10 F9 62.5(11) . . ?
N1S C1S C2S 178.9(12) . . ?
N2S C3S C4S 177.7(10) . . ?
C6S C5S N3S 167.4(23) . . ?
N4S C7S C8S 165.1(30) . . ?
C8S C8S C7S 161.1(46) 2_766 . ?
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 N10 1.960(5) . y
Co1 N4 1.971(5) . y
Co1 N1 1.984(5) . y
Co1 N7 1.992(5) . y
Co1 N13 2.068(5) . y
Co1 Co2 2.3010(10) . y
Co2 N8 1.894(5) . y
Co2 N2 1.895(5) . y
Co2 N5 1.898(5) . y
Co2 N11 1.899(5) . y
Co2 Co3 2.3038(10) . y
Co3 N12 1.972(5) . y
Co3 N6 1.978(5) . y
Co3 N3 1.985(5) . y
Co3 N9 1.986(5) . y
Co3 N14 2.090(5) . y
N1 C1 1.350(7) . ?
N1 C5 1.359(8) . ?
N2 C6 1.363(7) . ?
N2 C5 1.368(7) . ?
N3 C10 1.350(8) . ?
N3 C6 1.372(7) . ?
N4 C11 1.351(8) . ?
N4 C15 1.368(7) . ?
N5 C16 1.356(7) . ?
N5 C15 1.374(8) . ?
N6 C20 1.351(7) . ?
N6 C16 1.377(7) . ?
N7 C21 1.352(7) . ?
N7 C25 1.355(7) . ?
N8 C26 1.361(7) . ?
N8 C25 1.379(7) . ?
N9 C30 1.351(7) . ?
N9 C26 1.367(7) . ?
N12 C40 1.359(8) . ?
N12 C36 1.369(7) . ?
N11 C35 1.364(7) . ?
N11 C36 1.367(7) . ?
N10 C31 1.352(7) . ?
N10 C35 1.370(7) . ?
N13 C41 1.131(7) . ?
N14 C43 1.104(8) . ?
C1 C2 1.378(9) . ?
C2 C3 1.383(9) . ?
C3 C4 1.360(8) . ?
C4 C5 1.412(8) . ?
C6 C7 1.403(9) . ?
C7 C8 1.379(9) . ?
C8 C9 1.385(9) . ?
C9 C10 1.366(10) . ?
C11 C12 1.377(9) . ?
C12 C13 1.379(9) . ?
C13 C14 1.364(9) . ?
C14 C15 1.393(9) . ?
C16 C17 1.407(8) . ?
C17 C18 1.359(8) . ?
C18 C19 1.386(9) . ?
C19 C20 1.370(9) . ?
C21 C22 1.366(9) . ?
C22 C23 1.384(9) . ?
C23 C24 1.372(9) . ?
C24 C25 1.402(9) . ?
C26 C27 1.404(8) . ?
C27 C28 1.364(9) . ?
C28 C29 1.379(9) . ?
C29 C30 1.366(9) . ?
C40 C39 1.348(9) . ?
C41 C42 1.460(9) . ?
C39 C38 1.394(10) . ?
C38 C37 1.364(9) . ?
C43 C44 1.463(12) . ?
C37 C36 1.408(9) . ?
C35 C34 1.406(8) . ?
C34 C33 1.375(9) . ?
C33 C32 1.382(9) . ?
C32 C31 1.368(9) . ?
P1 F4 1.577(4) . ?
P1 F6 1.586(4) . ?
P1 F1 1.589(4) . ?
P1 F3 1.590(5) . ?
P1 F2 1.596(4) . ?
P1 F5 1.598(4) . ?
P2 F13 1.515(14) . ?
P2 F11 1.54(2) . ?
P2 F8 1.555(9) . ?
P2 F16 1.57(2) . ?
P2 F7 1.576(8) . ?
P2 F10 1.58(3) . ?
P2 F15 1.58(3) . ?
P2 F14 1.58(2) . ?
P2 F9 1.641(12) . ?
P2 F17 1.66(3) . ?
P2 F12 1.689(10) . ?
F9 F10 1.59(3) . ?
N1S C1S 1.146(11) . ?
N2S C3S 1.143(12) . ?
N3S C5S 1.36(2) . ?
N4S C7S 1.13(3) . ?
C1S C2S 1.471(14) . ?
C3S C4S 1.477(14) . ?
C5S C6S 1.08(3) . ?
C7S C8S 1.40(3) . ?
C8S C8S 1.04(5) 2_766 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 N3 Co3 50.1(2) . . . . y
Co1 N4 N6 Co3 49.1(2) . . . . y
Co1 N7 N9 Co3 48.7(2) . . . . y
Co1 N10 N12 Co3 49.5(2) . . . . y
