#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:24:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178811 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/65/4106579.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_4106579
loop_
_publ_author_name
'Thomas R. Dugan'
'Xianru Sun'
'Elena V. Rybak-Akimova'
'Olayinka Olatunji-Ojo'
'Thomas R. Cundari'
'Patrick L. Holland'
_publ_section_title
;
 A Masked Two-Coordinate Cobalt(I) Complex That Activates C-F Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12418
_journal_page_last               12421
_journal_paper_doi               10.1021/ja2052914
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C70 H106 Co2 F2 N4'
_chemical_formula_sum            'C70 H106 Co2 F2 N4'
_chemical_formula_weight         1159.45
_chemical_name_common            '[L(tBu)CoF]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.373(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.218(2)
_cell_length_b                   12.1814(12)
_cell_length_c                   26.222(3)
_cell_measurement_reflns_used    4052
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.20
_cell_volume                     7203.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32792
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6360
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0728P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                3775
_reflns_number_total             6360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2052914_si_002_6.cif
_cod_data_source_block           '[L(tBu)CoF]2'
_cod_original_cell_volume        7203.9(13)
_cod_database_code               4106579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.934510(17) 0.04582(4) 0.21258(2) 0.05801(19) Uani 1 1 d . .
F1 F 0.9919(2) 0.0964(7) 0.2844(3) 0.123(3) Uani 0.50 1 d P 1
F1' F 1.0165(2) 0.0138(6) 0.2147(3) 0.095(2) Uani 0.50 1 d P 5
N11 N 0.86527(11) 0.1288(2) 0.21446(13) 0.0673(8) Uani 1 1 d D .
N21 N 0.89330(10) -0.0478(2) 0.14981(11) 0.0560(7) Uani 1 1 d . .
C11 C 0.75168(15) 0.1519(3) 0.1838(2) 0.0901(14) Uani 1 1 d . .
C21 C 0.81077(14) 0.0916(3) 0.18902(16) 0.0659(10) Uani 1 1 d . .
C31 C 0.80211(14) -0.0101(3) 0.16219(15) 0.0670(10) Uani 1 1 d . .
H31A H 0.7654 -0.0423 0.1578 0.080 Uiso 1 1 calc R .
C41 C 0.83591(14) -0.0737(3) 0.14064(13) 0.0583(9) Uani 1 1 d . .
C51 C 0.80472(14) -0.1824(3) 0.11178(15) 0.0654(10) Uani 1 1 d . .
C61 C 0.75479(16) 0.2610(3) 0.2128(2) 0.1054(17) Uani 1 1 d . .
H61A H 0.7758 0.3140 0.1990 0.158 Uiso 1 1 calc R .
H61B H 0.7756 0.2513 0.2518 0.158 Uiso 1 1 calc R .
H61C H 0.7150 0.2873 0.2060 0.158 Uiso 1 1 calc R .
C71 C 0.7129(2) 0.0744(4) 0.2027(3) 0.150(3) Uani 1 1 d . .
H71A H 0.7044 0.0086 0.1804 0.225 Uiso 1 1 calc R .
H71B H 0.6761 0.1109 0.1990 0.225 Uiso 1 1 calc R .
H71C H 0.7338 0.0546 0.2408 0.225 Uiso 1 1 calc R .
C81 C 0.7206(2) 0.1723(5) 0.1215(3) 0.152(3) Uani 1 1 d . .
H81A H 0.7462 0.2160 0.1084 0.227 Uiso 1 1 calc R .
H81B H 0.6836 0.2111 0.1147 0.227 Uiso 1 1 calc R .
H81C H 0.7125 0.1024 0.1024 0.227 Uiso 1 1 calc R .
C91 C 0.81599(18) -0.2638(3) 0.15877(17) 0.0833(12) Uani 1 1 d . .
H91A H 0.7975 -0.3335 0.1444 0.125 Uiso 1 1 calc R .
H91B H 0.7993 -0.2353 0.1846 0.125 Uiso 1 1 calc R .
H91C H 0.8583 -0.2743 0.1772 0.125 Uiso 1 1 calc R .
C101 C 0.73751(16) -0.1683(4) 0.08165(18) 0.0945(14) Uani 1 1 d . .
H10A H 0.7207 -0.2364 0.0635 0.142 Uiso 1 1 calc R .
H10B H 0.7302 -0.1102 0.0547 0.142 Uiso 1 1 calc R .
H10C H 0.7192 -0.1492 0.1078 0.142 Uiso 1 1 calc R .
C111 C 0.82665(18) -0.2349(4) 0.06992(17) 0.0916(13) Uani 1 1 d . .
H11A H 0.8047 -0.3020 0.0562 0.137 Uiso 1 1 calc R .
H11B H 0.8685 -0.2518 0.0871 0.137 Uiso 1 1 calc R .
H11C H 0.8207 -0.1844 0.0398 0.137 Uiso 1 1 calc R .
C12 C 0.880(2) 0.2379(12) 0.2392(8) 0.069(4) Uani 0.50 1 d PD 1
C22 C 0.8875(11) 0.3301(13) 0.2096(5) 0.073(4) Uani 0.50 1 d PD 1
C32 C 0.9011(8) 0.4277(12) 0.2396(6) 0.096(5) Uani 0.50 1 d PD 1
H32 H 0.9066 0.4929 0.2229 0.115 Uiso 0.50 1 calc PR 1
C42 C 0.9064(9) 0.4281(15) 0.2943(7) 0.109(6) Uani 0.50 1 d PD 1
H42 H 0.9137 0.4956 0.3130 0.131 Uiso 0.50 1 calc PR 1
C52 C 0.9017(12) 0.3380(12) 0.3220(7) 0.114(6) Uani 0.50 1 d PD 1
H52 H 0.9057 0.3429 0.3590 0.137 Uiso 0.50 1 calc PR 1
C62 C 0.8907(14) 0.2363(13) 0.2948(8) 0.081(4) Uani 0.50 1 d PD 1
C72 C 0.8825(8) 0.3273(16) 0.1507(5) 0.081(4) Uani 0.50 1 d PDU 1
H72 H 0.8658 0.2552 0.1352 0.097 Uiso 0.50 1 calc PR 1
C82 C 0.9448(8) 0.336(2) 0.1490(8) 0.109(6) Uani 0.50 1 d PDU 1
H82A H 0.9563 0.4125 0.1509 0.163 Uiso 0.50 1 calc PR 1
H82B H 0.9450 0.3042 0.1152 0.163 Uiso 0.50 1 calc PR 1
H82C H 0.9726 0.2965 0.1799 0.163 Uiso 0.50 1 calc PR 1
C92 C 0.8416(11) 0.417(2) 0.1153(7) 0.125(7) Uani 0.50 1 d PD 1
H92A H 0.8028 0.4116 0.1178 0.188 Uiso 0.50 1 calc PR 1
H92B H 0.8380 0.4082 0.0774 0.188 Uiso 0.50 1 calc PR 1
H92C H 0.8584 0.4890 0.1283 0.188 Uiso 0.50 1 calc PR 1
C102 C 0.8885(10) 0.1378(14) 0.3288(9) 0.087(4) Uani 0.50 1 d PD 1
H102 H 0.8797 0.0735 0.3040 0.104 Uiso 0.50 1 calc PR 1
C112 C 0.9494(8) 0.115(3) 0.3746(11) 0.119(7) Uani 0.50 1 d PD 1
H11D H 0.9510 0.0399 0.3867 0.178 Uiso 0.50 1 calc PR 1
H11E H 0.9547 0.1644 0.4052 0.178 Uiso 0.50 1 calc PR 1
H11F H 0.9808 0.1280 0.3605 0.178 Uiso 0.50 1 calc PR 1
C122 C 0.8427(7) 0.1364(16) 0.3569(9) 0.136(4) Uani 0.50 1 d PD 1
H12A H 0.8526 0.1927 0.3850 0.204 Uiso 0.50 1 calc PR 1
H12B H 0.8431 0.0651 0.3735 0.204 Uiso 0.50 1 calc PR 1
H12C H 0.8036 0.1506 0.3300 0.204 Uiso 0.50 1 calc PR 1
C12' C 0.878(2) 0.2188(12) 0.2544(9) 0.069(4) Uani 0.50 1 d PD 5
C22' C 0.8884(11) 0.3220(13) 0.2351(6) 0.073(4) Uani 0.50 1 d PD 5
C32' C 0.9009(8) 0.4129(13) 0.2697(6) 0.096(5) Uani 0.50 1 d PD 5
H32' H 0.9057 0.4828 0.2567 0.115 Uiso 0.50 1 calc PR 5
C42' C 0.9062(9) 0.3981(13) 0.3240(7) 0.109(6) Uani 0.50 1 d PD 5
H42' H 0.9134 0.4592 0.3474 0.131 Uiso 0.50 1 calc PR 5
C52' C 0.9012(13) 0.2980(12) 0.3435(7) 0.114(6) Uani 0.50 1 d PD 5
H52' H 0.9089 0.2889 0.3811 0.137 Uiso 0.50 1 calc PR 5
C62' C 0.8846(14) 0.2075(13) 0.3086(8) 0.081(4) Uani 0.50 1 d PD 5
C72' C 0.8857(8) 0.3359(16) 0.1773(5) 0.081(4) Uani 0.50 1 d PD 5
H72' H 0.8691 0.2679 0.1568 0.097 Uiso 0.50 1 calc PR 5
C82' C 0.9482(8) 0.353(2) 0.1767(8) 0.109(6) Uani 0.50 1 d PD 5
H82D H 0.9689 0.4077 0.2038 0.163 Uiso 0.50 1 calc PR 5
H82E H 0.9454 0.3782 0.1407 0.163 Uiso 0.50 1 calc PR 5
H82F H 0.9699 0.2844 0.1851 0.163 Uiso 0.50 1 calc PR 5
C92' C 0.8462(10) 0.433(2) 0.1478(6) 0.125(7) Uani 0.50 1 d PD 5
H92D H 0.8065 0.4227 0.1478 0.188 Uiso 0.50 1 calc PR 5
H92E H 0.8446 0.4367 0.1103 0.188 Uiso 0.50 1 calc PR 5
H92F H 0.8626 0.5008 0.1666 0.188 Uiso 0.50 1 calc PR 5
C10" C 0.8804(10) 0.0963(13) 0.3317(9) 0.087(4) Uani 0.50 1 d PDU 5
H10" H 0.8779 0.0400 0.3037 0.104 Uiso 0.50 1 calc PR 5
C11" C 0.9350(8) 0.072(3) 0.3832(11) 0.119(7) Uani 0.50 1 d PD 5
H11J H 0.9707 0.0843 0.3755 0.178 Uiso 0.50 1 calc PR 5
H11K H 0.9339 -0.0041 0.3940 0.178 Uiso 0.50 1 calc PR 5
H11L H 0.9350 0.1198 0.4127 0.178 Uiso 0.50 1 calc PR 5
C12" C 0.8244(7) 0.0895(16) 0.3455(10) 0.136(4) Uani 0.50 1 d PDU 5
H12G H 0.8310 0.1273 0.3798 0.204 Uiso 0.50 1 calc PR 5
H12H H 0.8150 0.0131 0.3489 0.204 Uiso 0.50 1 calc PR 5
H12I H 0.7917 0.1237 0.3165 0.204 Uiso 0.50 1 calc PR 5
C13 C 0.91969(14) -0.0737(3) 0.11030(14) 0.0616(9) Uani 1 1 d . .
C23 C 0.96575(15) -0.1511(3) 0.12123(14) 0.0655(10) Uani 1 1 d . .
C33 C 0.98808(18) -0.1736(4) 0.08067(18) 0.0968(15) Uani 1 1 d . .
H33A H 1.0190 -0.2249 0.0878 0.116 Uiso 1 1 calc R .
C43 C 0.9666(2) -0.1236(6) 0.0305(2) 0.124(2) Uani 1 1 d . .
H43A H 0.9807 -0.1433 0.0028 0.149 Uiso 1 1 calc R .
C53 C 0.9237(2) -0.0435(5) 0.02155(19) 0.121(2) Uani 1 1 d . .
H53A H 0.9101 -0.0061 -0.0121 0.146 Uiso 1 1 calc R .
C63 C 0.90029(17) -0.0170(4) 0.06040(17) 0.0848(13) Uani 1 1 d . .
C73 C 0.99208(16) -0.2117(4) 0.17435(16) 0.0762(11) Uani 1 1 d . .
H73A H 0.9736 -0.1829 0.1997 0.091 Uiso 1 1 calc R .
C83 C 1.05960(18) -0.1920(5) 0.20081(19) 0.1192(19) Uani 1 1 d . .
H83A H 1.0672 -0.1142 0.2074 0.179 Uiso 1 1 calc R .
H83B H 1.0787 -0.2182 0.1764 0.179 Uiso 1 1 calc R .
H83C H 1.0753 -0.2315 0.2353 0.179 Uiso 1 1 calc R .
C93 C 0.9793(2) -0.3359(4) 0.1674(2) 0.1181(18) Uani 1 1 d . .
H93A H 0.9368 -0.3480 0.1538 0.177 Uiso 1 1 calc R .
H93B H 0.9975 -0.3721 0.2026 0.177 Uiso 1 1 calc R .
H93C H 0.9956 -0.3656 0.1416 0.177 Uiso 1 1 calc R .
C103 C 0.8556(2) 0.0756(4) 0.0482(2) 0.1084(16) Uani 1 1 d U .
H10D H 0.8466 0.0886 0.0816 0.130 Uiso 1 1 calc R .
C113 C 0.8813(3) 0.1820(5) 0.0350(3) 0.165(3) Uani 1 1 d U .
H11G H 0.9197 0.1962 0.0632 0.248 Uiso 1 1 calc R .
H11H H 0.8548 0.2425 0.0335 0.248 Uiso 1 1 calc R .
H11I H 0.8858 0.1748 -0.0002 0.248 Uiso 1 1 calc R .
C123 C 0.7976(2) 0.0518(5) 0.0017(3) 0.164(3) Uani 1 1 d . .
H12D H 0.7786 -0.0112 0.0110 0.246 Uiso 1 1 calc R .
H12E H 0.8053 0.0362 -0.0314 0.246 Uiso 1 1 calc R .
H12F H 0.7717 0.1151 -0.0043 0.246 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
F1 Co1 F1' 77.6(2) 2_755 2_755
F1 Co1 N21 114.7(3) 2_755 .
F1' Co1 N21 132.3(2) 2_755 .
F1 Co1 N11 129.7(3) 2_755 .
F1' Co1 N11 108.0(2) 2_755 .
N21 Co1 N11 98.18(11) . .
F1 Co1 F1 61.9(4) 2_755 .
F1' Co1 F1 30.7(2) 2_755 .
N21 Co1 F1 161.2(2) . .
N11 Co1 F1 97.14(19) . .
F1 Co1 F1' 30.6(2) 2_755 .
F1' Co1 F1' 71.3(3) 2_755 .
N21 Co1 F1' 96.13(18) . .
N11 Co1 F1' 160.2(2) . .
F1 Co1 F1' 72.0(2) . .
Co1 F1 Co1 105.4(3) 2_755 .
Co1 F1' Co1 103.9(2) 2_755 .
C21 N11 C12 125(2) . .
C21 N11 C12' 122(2) . .
C21 N11 Co1 120.8(2) . .
C12 N11 Co1 114(2) . .
C12' N11 Co1 116(2) . .
C41 N21 C13 121.1(3) . .
C41 N21 Co1 117.5(2) . .
C13 N21 Co1 120.8(2) . .
C61 C11 C71 107.5(4) . .
C61 C11 C81 107.7(4) . .
C71 C11 C81 108.6(4) . .
C61 C11 C21 119.2(3) . .
C71 C11 C21 109.2(4) . .
C81 C11 C21 104.1(4) . .
N11 C21 C31 119.7(3) . .
N11 C21 C11 126.4(3) . .
C31 C21 C11 113.9(3) . .
C41 C31 C21 134.0(3) . .
C41 C31 H31A 113.0 . .
C21 C31 H31A 113.0 . .
N21 C41 C31 121.0(3) . .
N21 C41 C51 124.2(3) . .
C31 C41 C51 114.5(3) . .
C111 C51 C91 107.6(3) . .
C111 C51 C101 105.0(3) . .
C91 C51 C101 109.4(3) . .
C111 C51 C41 117.8(3) . .
C91 C51 C41 104.2(3) . .
C101 C51 C41 112.6(3) . .
C11 C61 H61A 109.5 . .
C11 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C11 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C11 C71 H71A 109.5 . .
C11 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C11 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C11 C81 H81A 109.5 . .
C11 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C11 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C51 C91 H91A 109.5 . .
C51 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C51 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C51 C101 H10A 109.5 . .
C51 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C51 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C51 C111 H11A 109.5 . .
C51 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C51 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C62 C12 C22 125.3(10) . .
C62 C12 N11 112.0(13) . .
C22 C12 N11 122.5(12) . .
C32 C22 C12 114.7(10) . .
C32 C22 C72 120.8(13) . .
C12 C22 C72 124.6(14) . .
C42 C32 C22 119.8(13) . .
C42 C32 H32 120.1 . .
C22 C32 H32 120.1 . .
C52 C42 C32 124.0(14) . .
C52 C42 H42 118.0 . .
C32 C42 H42 118.0 . .
C42 C52 C62 118.9(15) . .
C42 C52 H52 120.6 . .
C62 C52 H52 120.6 . .
C12 C62 C52 116.8(13) . .
C12 C62 C102 127.0(16) . .
C52 C62 C102 116.2(15) . .
C22 C72 C82 108.5(16) . .
C22 C72 C92 113.3(15) . .
C82 C72 C92 111.0(13) . .
C22 C72 H72 108.0 . .
C82 C72 H72 108.0 . .
C92 C72 H72 108.0 . .
C62 C102 C122 118.6(18) . .
C62 C102 C112 112(2) . .
C122 C102 C112 106.1(12) . .
C62 C102 H102 106.6 . .
C122 C102 H102 106.6 . .
C112 C102 H102 106.6 . .
C62' C12' C22' 119.3(9) . .
C62' C12' N11 125.2(12) . .
C22' C12' N11 115.3(13) . .
C32' C22' C12' 120.0(11) . .
C32' C22' C72' 119.1(14) . .
C12' C22' C72' 121.0(15) . .
C22' C32' C42' 118.6(13) . .
C22' C32' H32' 120.7 . .
C42' C32' H32' 120.7 . .
C52' C42' C32' 121.2(14) . .
C52' C42' H42' 119.4 . .
C32' C42' H42' 119.4 . .
C42' C52' C62' 120.7(15) . .
C42' C52' H52' 119.6 . .
C62' C52' H52' 119.6 . .
C12' C62' C52' 119.7(12) . .
C12' C62' C10" 120.5(16) . .
C52' C62' C10" 119.5(15) . .
C22' C72' C82' 110.2(17) . .
C22' C72' C92' 112.7(16) . .
C82' C72' C92' 108.9(13) . .
C22' C72' H72' 108.3 . .
C82' C72' H72' 108.3 . .
C92' C72' H72' 108.3 . .
C62' C10" C12" 110.0(18) . .
C62' C10" C11" 111.5(19) . .
C12" C10" C11" 109.7(13) . .
C62' C10" H10" 108.5 . .
C12" C10" H10" 108.5 . .
C11" C10" H10" 108.5 . .
C63 C13 C23 119.4(3) . .
C63 C13 N21 118.6(3) . .
C23 C13 N21 121.9(3) . .
C33 C23 C13 118.6(4) . .
C33 C23 C73 117.6(4) . .
C13 C23 C73 123.8(3) . .
C43 C33 C23 122.1(4) . .
C43 C33 H33A 118.9 . .
C23 C33 H33A 118.9 . .
C33 C43 C53 118.5(4) . .
C33 C43 H43A 120.8 . .
C53 C43 H43A 120.8 . .
C63 C53 C43 121.9(4) . .
C63 C53 H53A 119.0 . .
C43 C53 H53A 119.0 . .
C53 C63 C13 119.2(4) . .
C53 C63 C103 118.4(4) . .
C13 C63 C103 122.4(4) . .
C23 C73 C93 112.0(4) . .
C23 C73 C83 111.3(3) . .
C93 C73 C83 109.8(4) . .
C23 C73 H73A 107.8 . .
C93 C73 H73A 107.8 . .
C83 C73 H73A 107.8 . .
C73 C83 H83A 109.5 . .
C73 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C73 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C73 C93 H93A 109.5 . .
C73 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C73 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C63 C103 C123 114.1(5) . .
C63 C103 C113 111.1(4) . .
C123 C103 C113 108.3(4) . .
C63 C103 H10D 107.7 . .
C123 C103 H10D 107.7 . .
C113 C103 H10D 107.7 . .
C103 C113 H11G 109.5 . .
C103 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C103 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C103 C123 H12D 109.5 . .
C103 C123 H12E 109.5 . .
H12D C123 H12E 109.5 . .
C103 C123 H12F 109.5 . .
H12D C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 F1 1.860(6) 2_755
Co1 F1' 1.883(6) 2_755
Co1 N21 1.951(3) .
Co1 N11 1.974(3) .
Co1 F1 1.988(6) .
Co1 F1' 2.004(5) .
F1 Co1 1.860(6) 2_755
F1' Co1 1.883(6) 2_755
N11 C21 1.323(4) .
N11 C12 1.465(8) .
N11 C12' 1.468(8) .
N21 C41 1.359(4) .
N21 C13 1.437(4) .
C11 C61 1.519(6) .
C11 C71 1.536(6) .
C11 C81 1.549(7) .
C11 C21 1.570(5) .
C21 C31 1.402(5) .
C31 C41 1.388(5) .
C31 H31A 0.9400 .
C41 C51 1.575(5) .
C51 C111 1.523(5) .
C51 C91 1.526(5) .
C51 C101 1.538(5) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C61 H61C 0.9700 .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C71 H71C 0.9700 .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C81 H81C 0.9700 .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C91 H91C 0.9700 .
C101 H10A 0.9700 .
C101 H10B 0.9700 .
C101 H10C 0.9700 .
C111 H11A 0.9700 .
C111 H11B 0.9700 .
C111 H11C 0.9700 .
C12 C62 1.385(12) .
C12 C22 1.413(12) .
C22 C32 1.397(12) .
C22 C72 1.505(8) .
C32 C42 1.394(16) .
C32 H32 0.9400 .
C42 C52 1.343(17) .
C42 H42 0.9400 .
C52 C62 1.406(13) .
C52 H52 0.9400 .
C62 C102 1.508(9) .
C72 C82 1.529(12) .
C72 C92 1.541(12) .
C72 H72 0.9900 .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C82 H82C 0.9700 .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C92 H92C 0.9700 .
C102 C122 1.539(13) .
C102 C112 1.549(12) .
C102 H102 0.9900 .
C112 H11D 0.9700 .
C112 H11E 0.9700 .
C112 H11F 0.9700 .
C122 H12A 0.9700 .
C122 H12B 0.9700 .
C122 H12C 0.9700 .
C12' C62' 1.378(12) .
C12' C22' 1.411(12) .
C22' C32' 1.393(13) .
C22' C72' 1.501(8) .
C32' C42' 1.394(17) .
C32' H32' 0.9400 .
C42' C52' 1.344(17) .
C42' H42' 0.9400 .
C52' C62' 1.396(12) .
C52' H52' 0.9400 .
C62' C10" 1.503(9) .
C72' C82' 1.536(12) .
C72' C92' 1.541(12) .
C72' H72' 0.9900 .
C82' H82D 0.9700 .
C82' H82E 0.9700 .
C82' H82F 0.9700 .
C92' H92D 0.9700 .
C92' H92E 0.9700 .
C92' H92F 0.9700 .
C10" C12" 1.527(12) .
C10" C11" 1.536(12) .
C10" H10" 0.9900 .
C11" H11J 0.9700 .
C11" H11K 0.9700 .
C11" H11L 0.9700 .
C12" H12G 0.9700 .
C12" H12H 0.9700 .
C12" H12I 0.9700 .
C13 C63 1.401(5) .
C13 C23 1.407(5) .
C23 C33 1.385(5) .
C23 C73 1.498(5) .
C33 C43 1.369(6) .
C33 H33A 0.9400 .
C43 C53 1.381(7) .
C43 H43A 0.9400 .
C53 C63 1.373(6) .
C53 H53A 0.9400 .
C63 C103 1.514(6) .
C73 C93 1.542(6) .
C73 C83 1.544(5) .
C73 H73A 0.9900 .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C83 H83C 0.9700 .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C93 H93C 0.9700 .
C103 C123 1.516(7) .
C103 C113 1.532(7) .
C103 H10D 0.9900 .
C113 H11G 0.9700 .
C113 H11H 0.9700 .
C113 H11I 0.9700 .
C123 H12D 0.9700 .
C123 H12E 0.9700 .
C123 H12F 0.9700 .
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_4
F1 Co1 F1 Co1 -39.6(5) 2_755 2_755
F1' Co1 F1 Co1 75.4(5) 2_755 2_755
N21 Co1 F1 Co1 44.6(10) . 2_755
N11 Co1 F1 Co1 -171.1(3) . 2_755
F1' Co1 F1 Co1 -8.1(5) . 2_755
F1 Co1 F1' Co1 72.9(6) 2_755 2_755
F1' Co1 F1' Co1 -24.4(4) 2_755 2_755
N21 Co1 F1' Co1 -157.1(3) . 2_755
N11 Co1 F1' Co1 66.7(8) . 2_755
F1 Co1 F1' Co1 7.9(4) . 2_755
F1 Co1 N11 C21 150.0(4) 2_755 .
F1' Co1 N11 C21 -121.4(3) 2_755 .
N21 Co1 N11 C21 18.1(3) . .
F1 Co1 N11 C21 -150.9(4) . .
F1' Co1 N11 C21 154.1(6) . .
F1 Co1 N11 C12 -22.0(9) 2_755 .
F1' Co1 N11 C12 66.5(8) 2_755 .
N21 Co1 N11 C12 -153.9(8) . .
F1 Co1 N11 C12 37.1(8) . .
F1' Co1 N11 C12 -18.0(10) . .
F1 Co1 N11 C12' -42.7(8) 2_755 .
F1' Co1 N11 C12' 45.9(8) 2_755 .
N21 Co1 N11 C12' -174.5(7) . .
F1 Co1 N11 C12' 16.4(8) . .
F1' Co1 N11 C12' -38.6(10) . .
F1 Co1 N21 C41 -170.3(3) 2_755 .
F1' Co1 N21 C41 94.1(3) 2_755 .
N11 Co1 N21 C41 -29.4(3) . .
F1 Co1 N21 C41 114.9(8) . .
F1' Co1 N21 C41 164.3(3) . .
F1 Co1 N21 C13 0.3(3) 2_755 .
F1' Co1 N21 C13 -95.3(3) 2_755 .
N11 Co1 N21 C13 141.2(3) . .
F1 Co1 N21 C13 -74.5(8) . .
F1' Co1 N21 C13 -25.1(3) . .
C12 N11 C21 C31 173.6(8) . .
C12' N11 C21 C31 -164.1(10) . .
Co1 N11 C21 C31 2.5(5) . .
C12 N11 C21 C11 -4.7(10) . .
C12' N11 C21 C11 17.6(11) . .
Co1 N11 C21 C11 -175.8(3) . .
C61 C11 C21 N11 -3.9(7) . .
C71 C11 C21 N11 -128.0(5) . .
C81 C11 C21 N11 116.1(5) . .
C61 C11 C21 C31 177.8(4) . .
C71 C11 C21 C31 53.7(5) . .
C81 C11 C21 C31 -62.2(5) . .
N11 C21 C31 C41 -22.9(7) . .
C11 C21 C31 C41 155.5(4) . .
C13 N21 C41 C31 -149.7(3) . .
Co1 N21 C41 C31 20.9(4) . .
C13 N21 C41 C51 37.8(5) . .
Co1 N21 C41 C51 -151.6(3) . .
C21 C31 C41 N21 9.2(6) . .
C21 C31 C41 C51 -177.7(4) . .
N21 C41 C51 C111 -29.0(5) . .
C31 C41 C51 C111 158.0(4) . .
N21 C41 C51 C91 90.0(4) . .
C31 C41 C51 C91 -82.9(4) . .
N21 C41 C51 C101 -151.5(3) . .
C31 C41 C51 C101 35.5(4) . .
C21 N11 C12 C62 96(3) . .
Co1 N11 C12 C62 -92(3) . .
C21 N11 C12 C22 -89(4) . .
Co1 N11 C12 C22 83(4) . .
C62 C12 C22 C32 -6(6) . .
N11 C12 C22 C32 179(3) . .
C62 C12 C22 C72 173(3) . .
N11 C12 C22 C72 -2(6) . .
C12 C22 C32 C42 0(4) . .
C72 C22 C32 C42 -179(2) . .
C22 C32 C42 C52 3(4) . .
C32 C42 C52 C62 0(4) . .
C22 C12 C62 C52 9(6) . .
N11 C12 C62 C52 -176(3) . .
C22 C12 C62 C102 -174(3) . .
N11 C12 C62 C102 1(5) . .
C42 C52 C62 C12 -6(5) . .
C42 C52 C62 C102 177(3) . .
C32 C22 C72 C82 73(3) . .
C12 C22 C72 C82 -106(4) . .
C32 C22 C72 C92 -51(3) . .
C12 C22 C72 C92 131(3) . .
C12 C62 C102 C122 -118(3) . .
C52 C62 C102 C122 59(3) . .
C12 C62 C102 C112 118(4) . .
C52 C62 C102 C112 -65(3) . .
C21 N11 C12' C62' 82(4) . .
Co1 N11 C12' C62' -85(4) . .
C21 N11 C12' C22' -103(3) . .
Co1 N11 C12' C22' 89(4) . .
C62' C12' C22' C32' -5(6) . .
N11 C12' C22' C32' -180(2) . .
C62' C12' C22' C72' 176(3) . .
N11 C12' C22' C72' 1(5) . .
C12' C22' C32' C42' 4(4) . .
C72' C22' C32' C42' -177(2) . .
C22' C32' C42' C52' 2(4) . .
C32' C42' C52' C62' -6(4) . .
C22' C12' C62' C52' 0(6) . .
N11 C12' C62' C52' 175(3) . .
C22' C12' C62' C10" -173(3) . .
N11 C12' C62' C10" 1(6) . .
C42' C52' C62' C12' 5(5) . .
C42' C52' C62' C10" 179(3) . .
C32' C22' C72' C82' 72(3) . .
C12' C22' C72' C82' -108(3) . .
C32' C22' C72' C92' -50(3) . .
C12' C22' C72' C92' 130(3) . .
C12' C62' C10" C12" -111(3) . .
C52' C62' C10" C12" 75(3) . .
C12' C62' C10" C11" 127(3) . .
C52' C62' C10" C11" -47(4) . .
C41 N21 C13 C63 68.9(4) . .
Co1 N21 C13 C63 -101.4(3) . .
C41 N21 C13 C23 -113.6(4) . .
Co1 N21 C13 C23 76.1(4) . .
C63 C13 C23 C33 -3.9(6) . .
N21 C13 C23 C33 178.6(3) . .
C63 C13 C23 C73 176.5(4) . .
N21 C13 C23 C73 -1.0(5) . .
C13 C23 C33 C43 -0.3(7) . .
C73 C23 C33 C43 179.2(5) . .
C23 C33 C43 C53 3.9(8) . .
C33 C43 C53 C63 -3.2(9) . .
C43 C53 C63 C13 -1.0(8) . .
C43 C53 C63 C103 177.1(5) . .
C23 C13 C63 C53 4.6(6) . .
N21 C13 C63 C53 -177.8(4) . .
C23 C13 C63 C103 -173.4(4) . .
N21 C13 C63 C103 4.2(6) . .
C33 C23 C73 C93 -65.5(5) . .
C13 C23 C73 C93 114.1(4) . .
C33 C23 C73 C83 57.9(5) . .
C13 C23 C73 C83 -122.5(4) . .
C53 C63 C103 C123 66.2(6) . .
C13 C63 C103 C123 -115.8(5) . .
C53 C63 C103 C113 -56.6(6) . .
C13 C63 C103 C113 121.4(5) . .
