#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:32:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179185 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/31/4313120.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_4313120
loop_
_publ_author_name
'A. R. Siedle'
'Robert J. Webb'
'Fred E. Behr'
'Richard A. Newmark'
'David A. Weil'
'Kristin Erickson'
'Roberta Naujok'
'Myles Brostrom'
'Mark Mueller'
'Shih-Hung Chou'
'Victor G. Young'
_publ_section_title
;
 Perfluoroalkyl-Substituted Triazapentadienes and Their Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              932
_journal_page_last               934
_journal_paper_doi               10.1021/ic020550t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C40 H20 Co F28 N6'
_chemical_formula_weight         1175.55
_chemical_name_common            01268A
_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                102.939(3)
_cell_angle_beta                 102.498(4)
_cell_angle_gamma                106.230(3)
_cell_formula_units_Z            2
_cell_length_a                   11.706(2)
_cell_length_b                   12.112(2)
_cell_length_c                   17.756(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2248.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16701
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red-Orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         7911
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+2.2580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                5997
_reflns_number_total             7911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020550t.cif
_cod_data_source_block           01268a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2248.7(8)
_cod_database_code               4313120
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 0.54296(4) 0.57077(4) 0.76682(2) 0.02946(12) Uani 1 1 d . . .
N1 N 0.5760(2) 0.4476(2) 0.81531(15) 0.0324(6) Uani 1 1 d . . .
C1 C 0.6257(3) 0.4749(3) 0.89336(19) 0.0335(7) Uani 1 1 d . . .
N2 N 0.6620(2) 0.5813(2) 0.95022(15) 0.0357(6) Uani 1 1 d . . .
C2 C 0.6395(3) 0.6793(3) 0.93893(19) 0.0349(7) Uani 1 1 d . . .
N3 N 0.5843(2) 0.6931(2) 0.87142(15) 0.0315(5) Uani 1 1 d . . .
C3 C 0.5444(3) 0.3294(3) 0.75830(19) 0.0389(7) Uani 1 1 d . . .
C4 C 0.4242(4) 0.2495(3) 0.7333(2) 0.0484(9) Uani 1 1 d . . .
H4A H 0.3631 0.2697 0.7555 0.058 Uiso 1 1 calc R . .
C5 C 0.3927(5) 0.1391(3) 0.6755(3) 0.0656(12) Uani 1 1 d . . .
H5A H 0.3099 0.0833 0.6584 0.079 Uiso 1 1 calc R . .
C6 C 0.4801(6) 0.1100(4) 0.6427(3) 0.0747(14) Uani 1 1 d . . .
H6A H 0.4578 0.0346 0.6028 0.090 Uiso 1 1 calc R . .
C7 C 0.6005(5) 0.1906(4) 0.6680(3) 0.0719(13) Uani 1 1 d . . .
H7A H 0.6610 0.1702 0.6453 0.086 Uiso 1 1 calc R . .
C8 C 0.6343(4) 0.3017(3) 0.7265(2) 0.0529(9) Uani 1 1 d . . .
H8A H 0.7173 0.3571 0.7440 0.064 Uiso 1 1 calc R . .
C9 C 0.6554(3) 0.3832(3) 0.93535(19) 0.0364(7) Uani 1 1 d . . .
F91 F 0.62154(17) 0.39606(18) 1.00408(11) 0.0450(5) Uani 1 1 d . . .
F92 F 0.59267(17) 0.26772(16) 0.88935(11) 0.0455(5) Uani 1 1 d . . .
C10 C 0.7968(3) 0.4003(3) 0.9588(2) 0.0410(8) Uani 1 1 d . . .
F101 F 0.84416(19) 0.4321(2) 0.90153(14) 0.0642(6) Uani 1 1 d . . .
F102 F 0.8565(2) 0.4899(2) 1.02779(14) 0.0650(6) Uani 1 1 d . . .
C11 C 0.8291(4) 0.2903(4) 0.9709(3) 0.0581(10) Uani 1 1 d . . .
F111 F 0.7672(2) 0.2393(3) 1.0137(2) 0.0925(10) Uani 1 1 d . . .
F112 F 0.8012(3) 0.2084(2) 0.89868(19) 0.0926(9) Uani 1 1 d . . .
F113 F 0.9494(2) 0.3213(2) 1.00584(15) 0.0707(7) Uani 1 1 d . . .
C12 C 0.6971(3) 0.7815(3) 1.0200(2) 0.0413(8) Uani 1 1 d . . .
F121 F 0.6558(2) 0.8747(2) 1.01994(13) 0.0689(7) Uani 1 1 d . . .
F122 F 0.66760(19) 0.7413(2) 1.08095(11) 0.0560(5) Uani 1 1 d . . .
C13 C 0.8402(3) 0.8336(3) 1.0425(2) 0.0466(8) Uani 1 1 d . . .
F131 F 0.8734(2) 0.8402(2) 0.97589(14) 0.0752(7) Uani 1 1 d . . .
F132 F 0.88938(19) 0.75737(19) 1.07157(14) 0.0604(6) Uani 1 1 d . . .
C14 C 0.9046(4) 0.9563(4) 1.1058(3) 0.0692(12) Uani 1 1 d . . .
F141 F 1.0260(3) 0.9832(3) 1.1290(2) 0.1024(10) Uani 1 1 d . . .
F142 F 0.8633(3) 0.9626(3) 1.16926(16) 0.0979(10) Uani 1 1 d . . .
F143 F 0.8842(3) 1.0430(2) 1.0764(2) 0.1159(12) Uani 1 1 d . . .
C15 C 0.5448(3) 0.7942(3) 0.86396(18) 0.0323(7) Uani 1 1 d . . .
C16 C 0.4389(3) 0.8025(3) 0.8836(2) 0.0474(9) Uani 1 1 d . . .
H16A H 0.3964 0.7458 0.9063 0.057 Uiso 1 1 calc R . .
C17 C 0.3947(4) 0.8935(3) 0.8701(3) 0.0569(10) Uani 1 1 d . . .
H17A H 0.3224 0.8996 0.8842 0.068 Uiso 1 1 calc R . .
C18 C 0.4548(4) 0.9742(3) 0.8366(2) 0.0540(10) Uani 1 1 d . . .
H18A H 0.4249 1.0370 0.8279 0.065 Uiso 1 1 calc R . .
C19 C 0.5580(4) 0.9645(3) 0.8158(2) 0.0548(10) Uani 1 1 d . . .
H19A H 0.5987 1.0200 0.7916 0.066 Uiso 1 1 calc R . .
C20 C 0.6045(3) 0.8746(3) 0.8293(2) 0.0440(8) Uani 1 1 d . . .
H20A H 0.6766 0.8689 0.8148 0.053 Uiso 1 1 calc R . .
N4 N 0.6299(2) 0.6149(2) 0.68847(15) 0.0329(6) Uani 1 1 d . . .
C21 C 0.5765(3) 0.6482(3) 0.62938(19) 0.0348(7) Uani 1 1 d . A .
N5 N 0.4597(2) 0.6494(2) 0.60973(16) 0.0361(6) Uani 1 1 d . . .
C22 C 0.3698(3) 0.5955(3) 0.63795(17) 0.0314(7) Uani 1 1 d . . .
N6 N 0.3778(2) 0.5378(2) 0.69228(14) 0.0295(5) Uani 1 1 d . . .
C23 C 0.7522(3) 0.6062(3) 0.70438(19) 0.0355(7) Uani 1 1 d . . .
C24 C 0.7763(3) 0.5160(3) 0.6536(2) 0.0436(8) Uani 1 1 d . . .
H24A H 0.7142 0.4636 0.6050 0.052 Uiso 1 1 calc R . .
C25 C 0.8914(4) 0.5032(4) 0.6746(3) 0.0577(10) Uani 1 1 d . . .
H25A H 0.9089 0.4427 0.6395 0.069 Uiso 1 1 calc R . .
C26 C 0.9796(4) 0.5760(4) 0.7446(3) 0.0635(12) Uani 1 1 d . . .
H26A H 1.0582 0.5655 0.7586 0.076 Uiso 1 1 calc R . .
C27 C 0.9560(4) 0.6656(4) 0.7960(3) 0.0655(12) Uani 1 1 d . . .
H27A H 1.0181 0.7166 0.8451 0.079 Uiso 1 1 calc R . .
C28 C 0.8413(3) 0.6802(4) 0.7755(2) 0.0522(9) Uani 1 1 d . . .
H28A H 0.8243 0.7413 0.8105 0.063 Uiso 1 1 calc R . .
C29 C 0.6450(3) 0.7043(3) 0.5746(2) 0.0438(8) Uani 1 1 d D . .
F291 F 0.5752(3) 0.6564(3) 0.49648(13) 0.0845(8) Uani 1 1 d D A .
F292 F 0.7519(2) 0.6843(3) 0.57616(17) 0.0831(9) Uani 1 1 d D A .
C30 C 0.6847(8) 0.8423(5) 0.6038(6) 0.0652(17) Uani 0.496(9) 1 d PDU A 1
F301 F 0.7355(17) 0.8838(16) 0.6832(6) 0.146(8) Uani 0.496(9) 1 d PDU A 1
F302 F 0.5876(12) 0.8764(15) 0.5837(15) 0.147(7) Uani 0.496(9) 1 d PDU A 1
C31 C 0.7897(9) 0.9116(8) 0.5774(7) 0.0637(16) Uani 0.496(9) 1 d PDU A 1
F311 F 0.8940(8) 0.8974(13) 0.6079(10) 0.135(5) Uani 0.496(9) 1 d PDU A 1
F312 F 0.8073(13) 1.0260(8) 0.5980(10) 0.100(4) Uani 0.496(9) 1 d PDU A 1
F313 F 0.7657(14) 0.8737(13) 0.4989(7) 0.127(5) Uani 0.496(9) 1 d PDU A 1
C30' C 0.6688(8) 0.8403(5) 0.5913(6) 0.0652(17) Uani 0.50 1 d PDU A 2
F303 F 0.678(2) 0.8827(13) 0.6685(7) 0.127(5) Uani 0.504(9) 1 d PDU A 2
F304 F 0.5671(13) 0.8509(17) 0.5488(10) 0.122(6) Uani 0.504(9) 1 d PDU A 2
C31' C 0.7737(9) 0.9149(8) 0.5676(6) 0.0637(16) Uani 0.50 1 d PDU A 2
F314 F 0.8807(10) 0.9358(14) 0.6187(7) 0.144(6) Uani 0.504(9) 1 d PDU A 2
F315 F 0.7615(15) 1.0181(8) 0.5659(10) 0.143(7) Uani 0.504(9) 1 d PDU A 2
F316 F 0.7755(9) 0.8613(9) 0.4954(5) 0.061(2) Uani 0.504(9) 1 d PDU A 2
C32 C 0.2472(3) 0.6102(3) 0.59841(18) 0.0347(7) Uani 1 1 d . . .
F321 F 0.16908(18) 0.59677(19) 0.64403(13) 0.0533(5) Uani 1 1 d . . .
F322 F 0.18743(18) 0.52496(17) 0.52561(12) 0.0510(5) Uani 1 1 d . . .
C33 C 0.2608(3) 0.7348(3) 0.5844(2) 0.0396(8) Uani 1 1 d . . .
F331 F 0.34761(18) 0.82217(17) 0.64706(13) 0.0542(5) Uani 1 1 d . . .
F332 F 0.29375(19) 0.73734(19) 0.51699(12) 0.0540(5) Uani 1 1 d . . .
C34 C 0.1401(3) 0.7662(3) 0.5747(3) 0.0545(10) Uani 1 1 d . . .
F341 F 0.1150(3) 0.7936(3) 0.64371(17) 0.0843(8) Uani 1 1 d . . .
F342 F 0.1551(2) 0.8622(2) 0.54792(16) 0.0736(7) Uani 1 1 d . . .
F343 F 0.0446(2) 0.6769(2) 0.52154(17) 0.0762(7) Uani 1 1 d . . .
C35 C 0.2723(3) 0.4538(3) 0.70245(18) 0.0327(7) Uani 1 1 d . . .
C36 C 0.1910(3) 0.3562(3) 0.6386(2) 0.0427(8) Uani 1 1 d . . .
H36A H 0.1992 0.3479 0.5857 0.051 Uiso 1 1 calc R . .
C37 C 0.0976(4) 0.2704(3) 0.6512(3) 0.0568(10) Uani 1 1 d . . .
H37A H 0.0409 0.2036 0.6069 0.068 Uiso 1 1 calc R . .
C38 C 0.0860(4) 0.2810(4) 0.7280(3) 0.0589(10) Uani 1 1 d . . .
H38A H 0.0209 0.2223 0.7364 0.071 Uiso 1 1 calc R . .
C39 C 0.1691(4) 0.3770(4) 0.7921(2) 0.0538(10) Uani 1 1 d . . .
H39A H 0.1627 0.3837 0.8453 0.065 Uiso 1 1 calc R . .
C40 C 0.2615(3) 0.4635(3) 0.7794(2) 0.0409(8) Uani 1 1 d . . .
H40A H 0.3181 0.5302 0.8237 0.049 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'
F F 0.0171 0.0103 '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
N3 Co1 N1 94.34(10) . . ?
N3 Co1 N6 114.60(10) . . ?
N1 Co1 N6 120.23(10) . . ?
N3 Co1 N4 117.95(11) . . ?
N1 Co1 N4 118.88(10) . . ?
N6 Co1 N4 92.87(10) . . ?
C1 N1 C3 124.2(3) . . ?
C1 N1 Co1 120.6(2) . . ?
C3 N1 Co1 115.15(19) . . ?
N1 C1 N2 128.8(3) . . ?
N1 C1 C9 123.4(3) . . ?
N2 C1 C9 107.8(3) . . ?
C2 N2 C1 125.5(3) . . ?
N3 C2 N2 127.8(3) . . ?
N3 C2 C12 123.5(3) . . ?
N2 C2 C12 108.6(3) . . ?
C2 N3 C15 125.7(3) . . ?
C2 N3 Co1 121.4(2) . . ?
C15 N3 Co1 112.88(18) . . ?
C4 C3 C8 121.0(3) . . ?
C4 C3 N1 119.7(3) . . ?
C8 C3 N1 119.2(3) . . ?
C3 C4 C5 119.5(4) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C7 119.8(4) . . ?
C6 C7 C8 120.7(4) . . ?
C3 C8 C7 118.6(4) . . ?
F92 C9 F91 106.3(2) . . ?
F92 C9 C1 112.8(3) . . ?
F91 C9 C1 109.9(2) . . ?
F92 C9 C10 107.4(2) . . ?
F91 C9 C10 107.6(2) . . ?
C1 C9 C10 112.5(3) . . ?
F102 C10 F101 107.5(3) . . ?
F102 C10 C11 106.8(3) . . ?
F101 C10 C11 107.7(3) . . ?
F102 C10 C9 109.4(3) . . ?
F101 C10 C9 109.3(3) . . ?
C11 C10 C9 115.8(3) . . ?
F111 C11 F113 109.7(3) . . ?
F111 C11 F112 108.0(4) . . ?
F113 C11 F112 107.2(3) . . ?
F111 C11 C10 111.8(3) . . ?
F113 C11 C10 110.4(3) . . ?
F112 C11 C10 109.6(3) . . ?
F121 C12 F122 106.0(3) . . ?
F121 C12 C13 106.8(3) . . ?
F122 C12 C13 107.8(3) . . ?
F121 C12 C2 113.0(3) . . ?
F122 C12 C2 110.8(3) . . ?
C13 C12 C2 112.1(3) . . ?
F131 C13 F132 106.9(3) . . ?
F131 C13 C14 107.9(3) . . ?
F132 C13 C14 106.1(3) . . ?
F131 C13 C12 109.2(3) . . ?
F132 C13 C12 109.4(3) . . ?
C14 C13 C12 116.9(3) . . ?
F141 C14 F142 109.5(4) . . ?
F141 C14 F143 106.1(4) . . ?
F142 C14 F143 106.6(4) . . ?
F141 C14 C13 111.4(4) . . ?
F142 C14 C13 111.8(4) . . ?
F143 C14 C13 111.2(4) . . ?
C20 C15 C16 119.8(3) . . ?
C20 C15 N3 120.0(3) . . ?
C16 C15 N3 119.8(3) . . ?
C15 C16 C17 120.1(3) . . ?
C18 C17 C16 120.1(4) . . ?
C17 C18 C19 119.7(3) . . ?
C18 C19 C20 121.1(3) . . ?
C15 C20 C19 119.2(3) . . ?
C21 N4 C23 126.0(3) . . ?
C21 N4 Co1 120.6(2) . . ?
C23 N4 Co1 113.38(19) . . ?
N4 C21 N5 127.3(3) . . ?
N4 C21 C29 123.8(3) . . ?
N5 C21 C29 108.7(3) . . ?
C22 N5 C21 125.1(3) . . ?
N6 C22 N5 128.2(3) . . ?
N6 C22 C32 121.6(3) . . ?
N5 C22 C32 110.2(2) . . ?
C22 N6 C35 124.0(2) . . ?
C22 N6 Co1 118.5(2) . . ?
C35 N6 Co1 117.42(18) . . ?
C28 C23 C24 120.2(3) . . ?
C28 C23 N4 118.6(3) . . ?
C24 C23 N4 120.8(3) . . ?
C25 C24 C23 119.3(4) . . ?
C26 C25 C24 120.7(4) . . ?
C25 C26 C27 120.3(4) . . ?
C28 C27 C26 119.6(4) . . ?
C23 C28 C27 119.8(4) . . ?
F292 C29 F291 104.9(3) . . ?
F292 C29 C30 103.8(4) . . ?
F291 C29 C30 112.6(5) . . ?
F292 C29 C30' 109.2(4) . . ?
F291 C29 C30' 103.6(4) . . ?
C30 C29 C30' 9.3(7) . . ?
F292 C29 C21 113.8(3) . . ?
F291 C29 C21 110.8(3) . . ?
C30 C29 C21 110.6(4) . . ?
C30' C29 C21 113.7(4) . . ?
F302 C30 F301 109.3(14) . . ?
F302 C30 C31 109.5(9) . . ?
F301 C30 C31 100.0(10) . . ?
F302 C30 C29 110.4(8) . . ?
F301 C30 C29 110.6(9) . . ?
C31 C30 C29 116.5(6) . . ?
F312 C31 F311 108.2(8) . . ?
F312 C31 F313 107.6(8) . . ?
F311 C31 F313 106.2(9) . . ?
F312 C31 C30 111.6(7) . . ?
F311 C31 C30 112.0(7) . . ?
F313 C31 C30 110.9(8) . . ?
F303 C30' F304 106.9(12) . . ?
F303 C30' C31' 112.7(10) . . ?
F304 C30' C31' 105.0(10) . . ?
F303 C30' C29 106.1(8) . . ?
F304 C30' C29 106.8(9) . . ?
C31' C30' C29 118.6(6) . . ?
F314 C31' F315 108.4(8) . . ?
F314 C31' F316 108.1(8) . . ?
F315 C31' F316 106.9(7) . . ?
F314 C31' C30' 110.8(7) . . ?
F315 C31' C30' 110.6(8) . . ?
F316 C31' C30' 112.0(7) . . ?
F321 C32 F322 106.8(2) . . ?
F321 C32 C22 111.3(2) . . ?
F322 C32 C22 110.6(2) . . ?
F321 C32 C33 105.4(2) . . ?
F322 C32 C33 107.1(2) . . ?
C22 C32 C33 115.0(3) . . ?
F331 C33 F332 109.1(3) . . ?
F331 C33 C34 106.7(3) . . ?
F332 C33 C34 107.0(3) . . ?
F331 C33 C32 109.9(3) . . ?
F332 C33 C32 109.9(3) . . ?
C34 C33 C32 114.1(3) . . ?
F343 C34 F341 109.3(3) . . ?
F343 C34 F342 107.9(3) . . ?
F341 C34 F342 107.6(3) . . ?
F343 C34 C33 111.1(3) . . ?
F341 C34 C33 112.1(3) . . ?
F342 C34 C33 108.7(3) . . ?
C36 C35 C40 119.5(3) . . ?
C36 C35 N6 121.0(3) . . ?
C40 C35 N6 119.1(3) . . ?
C35 C36 C37 120.0(3) . . ?
C38 C37 C36 120.3(4) . . ?
C39 C38 C37 119.6(3) . . ?
C38 C39 C40 120.1(3) . . ?
C39 C40 C35 120.4(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 N3 1.964(2) . ?
Co1 N1 1.967(2) . ?
Co1 N6 1.968(2) . ?
Co1 N4 1.975(2) . ?
N1 C1 1.306(4) . ?
N1 C3 1.450(4) . ?
C1 N2 1.337(4) . ?
C1 C9 1.544(4) . ?
N2 C2 1.333(4) . ?
C2 N3 1.303(4) . ?
C2 C12 1.541(4) . ?
N3 C15 1.447(4) . ?
C3 C4 1.375(5) . ?
C3 C8 1.382(5) . ?
C4 C5 1.387(5) . ?
C5 C6 1.369(7) . ?
C6 C7 1.379(7) . ?
C7 C8 1.394(6) . ?
C9 F92 1.348(4) . ?
C9 F91 1.353(4) . ?
C9 C10 1.557(4) . ?
C10 F102 1.333(4) . ?
C10 F101 1.338(4) . ?
C10 C11 1.530(5) . ?
C11 F111 1.296(5) . ?
C11 F113 1.316(4) . ?
C11 F112 1.343(5) . ?
C12 F121 1.346(4) . ?
C12 F122 1.353(4) . ?
C12 C13 1.540(5) . ?
C13 F131 1.335(4) . ?
C13 F132 1.353(4) . ?
C13 C14 1.516(5) . ?
C14 F141 1.313(5) . ?
C14 F142 1.314(5) . ?
C14 F143 1.328(5) . ?
C15 C20 1.374(4) . ?
C15 C16 1.381(4) . ?
C16 C17 1.387(5) . ?
C17 C18 1.364(5) . ?
C18 C19 1.366(6) . ?
C19 C20 1.388(5) . ?
N4 C21 1.304(4) . ?
N4 C23 1.437(4) . ?
C21 N5 1.341(4) . ?
C21 C29 1.542(4) . ?
N5 C22 1.333(4) . ?
C22 N6 1.314(4) . ?
C22 C32 1.532(4) . ?
N6 C35 1.438(4) . ?
C23 C28 1.373(5) . ?
C23 C24 1.387(4) . ?
C24 C25 1.379(5) . ?
C25 C26 1.355(6) . ?
C26 C27 1.386(6) . ?
C27 C28 1.385(5) . ?
C29 F292 1.335(3) . ?
C29 F291 1.347(4) . ?
C29 C30 1.533(7) . ?
C29 C30' 1.539(7) . ?
C30 F302 1.320(4) . ?
C30 F301 1.321(4) . ?
C30 C31 1.512(7) . ?
C31 F312 1.296(7) . ?
C31 F311 1.299(7) . ?
C31 F313 1.305(7) . ?
C30' F303 1.320(4) . ?
C30' F304 1.320(4) . ?
C30' C31' 1.508(7) . ?
C31' F314 1.298(7) . ?
C31' F315 1.303(7) . ?
C31' F316 1.308(6) . ?
C32 F321 1.348(3) . ?
C32 F322 1.354(4) . ?
C32 C33 1.555(4) . ?
C33 F331 1.331(4) . ?
C33 F332 1.339(4) . ?
C33 C34 1.547(5) . ?
C34 F343 1.312(4) . ?
C34 F341 1.314(5) . ?
C34 F342 1.333(4) . ?
C35 C36 1.376(5) . ?
C35 C40 1.381(4) . ?
C36 C37 1.379(5) . ?
C37 C38 1.379(6) . ?
C38 C39 1.375(6) . ?
C39 C40 1.378(5) . ?
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
N3 Co1 N1 C1 -7.8(2) . . . . ?
N6 Co1 N1 C1 -129.6(2) . . . . ?
N4 Co1 N1 C1 117.6(2) . . . . ?
N3 Co1 N1 C3 173.7(2) . . . . ?
N6 Co1 N1 C3 51.9(2) . . . . ?
N4 Co1 N1 C3 -60.9(2) . . . . ?
C3 N1 C1 N2 177.4(3) . . . . ?
Co1 N1 C1 N2 -1.0(4) . . . . ?
C3 N1 C1 C9 -0.9(5) . . . . ?
Co1 N1 C1 C9 -179.3(2) . . . . ?
N1 C1 N2 C2 9.2(5) . . . . ?
C9 C1 N2 C2 -172.3(3) . . . . ?
C1 N2 C2 N3 -3.4(5) . . . . ?
C1 N2 C2 C12 179.7(3) . . . . ?
N2 C2 N3 C15 169.8(3) . . . . ?
C12 C2 N3 C15 -13.7(5) . . . . ?
N2 C2 N3 Co1 -8.9(4) . . . . ?
C12 C2 N3 Co1 167.5(2) . . . . ?
N1 Co1 N3 C2 12.2(2) . . . . ?
N6 Co1 N3 C2 138.4(2) . . . . ?
N4 Co1 N3 C2 -113.8(2) . . . . ?
N1 Co1 N3 C15 -166.7(2) . . . . ?
N6 Co1 N3 C15 -40.5(2) . . . . ?
N4 Co1 N3 C15 67.3(2) . . . . ?
C1 N1 C3 C4 96.8(4) . . . . ?
Co1 N1 C3 C4 -84.7(3) . . . . ?
C1 N1 C3 C8 -86.8(4) . . . . ?
Co1 N1 C3 C8 91.6(3) . . . . ?
C8 C3 C4 C5 0.2(5) . . . . ?
N1 C3 C4 C5 176.5(3) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C5 C6 C7 C8 -0.2(7) . . . . ?
C4 C3 C8 C7 0.2(5) . . . . ?
N1 C3 C8 C7 -176.1(3) . . . . ?
C6 C7 C8 C3 -0.2(6) . . . . ?
N1 C1 C9 F92 -18.9(4) . . . . ?
N2 C1 C9 F92 162.4(2) . . . . ?
N1 C1 C9 F91 -137.3(3) . . . . ?
N2 C1 C9 F91 44.1(3) . . . . ?
N1 C1 C9 C10 102.8(3) . . . . ?
N2 C1 C9 C10 -75.8(3) . . . . ?
F92 C9 C10 F102 -154.2(3) . . . . ?
F91 C9 C10 F102 -40.1(3) . . . . ?
C1 C9 C10 F102 81.0(3) . . . . ?
F92 C9 C10 F101 88.3(3) . . . . ?
F91 C9 C10 F101 -157.6(3) . . . . ?
C1 C9 C10 F101 -36.4(4) . . . . ?
F92 C9 C10 C11 -33.5(4) . . . . ?
F91 C9 C10 C11 80.6(3) . . . . ?
C1 C9 C10 C11 -158.2(3) . . . . ?
F102 C10 C11 F111 77.2(4) . . . . ?
F101 C10 C11 F111 -167.7(3) . . . . ?
C9 C10 C11 F111 -45.0(5) . . . . ?
F102 C10 C11 F113 -45.3(4) . . . . ?
F101 C10 C11 F113 69.9(4) . . . . ?
C9 C10 C11 F113 -167.4(3) . . . . ?
F102 C10 C11 F112 -163.1(3) . . . . ?
F101 C10 C11 F112 -48.0(4) . . . . ?
C9 C10 C11 F112 74.7(4) . . . . ?
N3 C2 C12 F121 17.3(4) . . . . ?
N2 C2 C12 F121 -165.7(3) . . . . ?
N3 C2 C12 F122 136.1(3) . . . . ?
N2 C2 C12 F122 -46.9(3) . . . . ?
N3 C2 C12 C13 -103.5(3) . . . . ?
N2 C2 C12 C13 73.5(3) . . . . ?
F121 C12 C13 F131 -85.0(3) . . . . ?
F122 C12 C13 F131 161.4(3) . . . . ?
C2 C12 C13 F131 39.3(4) . . . . ?
F121 C12 C13 F132 158.3(3) . . . . ?
F122 C12 C13 F132 44.8(3) . . . . ?
C2 C12 C13 F132 -77.4(3) . . . . ?
F121 C12 C13 C14 37.8(4) . . . . ?
F122 C12 C13 C14 -75.8(4) . . . . ?
C2 C12 C13 C14 162.1(3) . . . . ?
F131 C13 C14 F141 -66.1(5) . . . . ?
F132 C13 C14 F141 48.1(5) . . . . ?
C12 C13 C14 F141 170.4(4) . . . . ?
F131 C13 C14 F142 171.0(4) . . . . ?
F132 C13 C14 F142 -74.8(4) . . . . ?
C12 C13 C14 F142 47.5(5) . . . . ?
F131 C13 C14 F143 52.0(5) . . . . ?
F132 C13 C14 F143 166.2(4) . . . . ?
C12 C13 C14 F143 -71.5(5) . . . . ?
C2 N3 C15 C20 110.8(4) . . . . ?
Co1 N3 C15 C20 -70.3(3) . . . . ?
C2 N3 C15 C16 -76.2(4) . . . . ?
Co1 N3 C15 C16 102.7(3) . . . . ?
C20 C15 C16 C17 -1.6(5) . . . . ?
N3 C15 C16 C17 -174.6(3) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C16 C15 C20 C19 1.0(5) . . . . ?
N3 C15 C20 C19 174.0(3) . . . . ?
C18 C19 C20 C15 0.3(6) . . . . ?
N3 Co1 N4 C21 -98.8(2) . . . . ?
N1 Co1 N4 C21 148.3(2) . . . . ?
N6 Co1 N4 C21 21.1(2) . . . . ?
N3 Co1 N4 C23 81.2(2) . . . . ?
N1 Co1 N4 C23 -31.8(2) . . . . ?
N6 Co1 N4 C23 -158.9(2) . . . . ?
C23 N4 C21 N5 175.1(3) . . . . ?
Co1 N4 C21 N5 -5.0(4) . . . . ?
C23 N4 C21 C29 -10.6(5) . . . . ?
Co1 N4 C21 C29 169.3(2) . . . . ?
N4 C21 N5 C22 -13.3(5) . . . . ?
C29 C21 N5 C22 171.7(3) . . . . ?
C21 N5 C22 N6 4.1(5) . . . . ?
C21 N5 C22 C32 -176.8(3) . . . . ?
N5 C22 N6 C35 -161.2(3) . . . . ?
C32 C22 N6 C35 19.7(4) . . . . ?
N5 C22 N6 Co1 20.6(4) . . . . ?
C32 C22 N6 Co1 -158.5(2) . . . . ?
N3 Co1 N6 C22 94.9(2) . . . . ?
N1 Co1 N6 C22 -153.8(2) . . . . ?
N4 Co1 N6 C22 -27.7(2) . . . . ?
N3 Co1 N6 C35 -83.4(2) . . . . ?
N1 Co1 N6 C35 27.9(2) . . . . ?
N4 Co1 N6 C35 154.0(2) . . . . ?
C21 N4 C23 C28 116.5(4) . . . . ?
Co1 N4 C23 C28 -63.4(3) . . . . ?
C21 N4 C23 C24 -70.6(4) . . . . ?
Co1 N4 C23 C24 109.4(3) . . . . ?
C28 C23 C24 C25 -1.3(5) . . . . ?
N4 C23 C24 C25 -174.1(3) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C24 C23 C28 C27 0.7(6) . . . . ?
N4 C23 C28 C27 173.7(3) . . . . ?
C26 C27 C28 C23 -0.1(6) . . . . ?
N4 C21 C29 F292 18.7(5) . . . . ?
N5 C21 C29 F292 -166.1(3) . . . . ?
N4 C21 C29 F291 136.7(3) . . . . ?
N5 C21 C29 F291 -48.1(4) . . . . ?
N4 C21 C29 C30 -97.7(5) . . . . ?
N5 C21 C29 C30 77.5(5) . . . . ?
N4 C21 C29 C30' -107.2(5) . . . . ?
N5 C21 C29 C30' 68.1(5) . . . . ?
F292 C29 C30 F302 161.9(10) . . . . ?
F291 C29 C30 F302 49.0(11) . . . . ?
C30' C29 C30 F302 35(3) . . . . ?
C21 C29 C30 F302 -75.6(11) . . . . ?
F292 C29 C30 F301 -77.0(10) . . . . ?
F291 C29 C30 F301 170.0(9) . . . . ?
C30' C29 C30 F301 156(4) . . . . ?
C21 C29 C30 F301 45.4(10) . . . . ?
F292 C29 C30 C31 36.2(8) . . . . ?
F291 C29 C30 C31 -76.7(8) . . . . ?
C30' C29 C30 C31 -91(4) . . . . ?
C21 C29 C30 C31 158.6(6) . . . . ?
F302 C30 C31 F312 47.2(14) . . . . ?
F301 C30 C31 F312 -67.6(12) . . . . ?
C29 C30 C31 F312 173.3(9) . . . . ?
F302 C30 C31 F311 168.7(13) . . . . ?
F301 C30 C31 F311 53.9(12) . . . . ?
C29 C30 C31 F311 -65.2(11) . . . . ?
F302 C30 C31 F313 -72.9(14) . . . . ?
F301 C30 C31 F313 172.4(12) . . . . ?
C29 C30 C31 F313 53.3(11) . . . . ?
F292 C29 C30' F303 -99.6(11) . . . . ?
F291 C29 C30' F303 149.0(10) . . . . ?
C30 C29 C30' F303 -44(3) . . . . ?
C21 C29 C30' F303 28.6(11) . . . . ?
F292 C29 C30' F304 146.6(8) . . . . ?
F291 C29 C30' F304 35.1(9) . . . . ?
C30 C29 C30' F304 -158(4) . . . . ?
C21 C29 C30' F304 -85.2(9) . . . . ?
F292 C29 C30' C31' 28.4(8) . . . . ?
F291 C29 C30' C31' -83.0(7) . . . . ?
C30 C29 C30' C31' 84(4) . . . . ?
C21 C29 C30' C31' 156.7(6) . . . . ?
F303 C30' C31' F314 48.6(13) . . . . ?
F304 C30' C31' F314 164.6(11) . . . . ?
C29 C30' C31' F314 -76.3(11) . . . . ?
F303 C30' C31' F315 -71.6(13) . . . . ?
F304 C30' C31' F315 44.4(12) . . . . ?
C29 C30' C31' F315 163.5(9) . . . . ?
F303 C30' C31' F316 169.3(12) . . . . ?
F304 C30' C31' F316 -74.7(11) . . . . ?
C29 C30' C31' F316 44.4(10) . . . . ?
N6 C22 C32 F321 21.3(4) . . . . ?
N5 C22 C32 F321 -157.9(3) . . . . ?
N6 C22 C32 F322 -97.3(3) . . . . ?
N5 C22 C32 F322 83.5(3) . . . . ?
N6 C22 C32 C33 141.2(3) . . . . ?
N5 C22 C32 C33 -38.1(4) . . . . ?
F321 C32 C33 F331 84.0(3) . . . . ?
F322 C32 C33 F331 -162.4(2) . . . . ?
C22 C32 C33 F331 -39.0(4) . . . . ?
F321 C32 C33 F332 -155.9(2) . . . . ?
F322 C32 C33 F332 -42.4(3) . . . . ?
C22 C32 C33 F332 81.1(3) . . . . ?
F321 C32 C33 C34 -35.7(4) . . . . ?
F322 C32 C33 C34 77.8(3) . . . . ?
C22 C32 C33 C34 -158.8(3) . . . . ?
F331 C33 C34 F343 -171.3(3) . . . . ?
F332 C33 C34 F343 72.1(4) . . . . ?
C32 C33 C34 F343 -49.7(4) . . . . ?
F331 C33 C34 F341 -48.7(4) . . . . ?
F332 C33 C34 F341 -165.4(3) . . . . ?
C32 C33 C34 F341 72.9(4) . . . . ?
F331 C33 C34 F342 70.2(4) . . . . ?
F332 C33 C34 F342 -46.5(4) . . . . ?
C32 C33 C34 F342 -168.2(3) . . . . ?
C22 N6 C35 C36 55.2(4) . . . . ?
Co1 N6 C35 C36 -126.5(3) . . . . ?
C22 N6 C35 C40 -132.6(3) . . . . ?
Co1 N6 C35 C40 45.6(3) . . . . ?
C40 C35 C36 C37 1.6(5) . . . . ?
N6 C35 C36 C37 173.7(3) . . . . ?
C35 C36 C37 C38 -0.8(6) . . . . ?
C36 C37 C38 C39 -0.8(6) . . . . ?
C37 C38 C39 C40 1.5(6) . . . . ?
C38 C39 C40 C35 -0.8(5) . . . . ?
C36 C35 C40 C39 -0.8(5) . . . . ?
N6 C35 C40 C39 -173.1(3) . . . . ?
