#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:26:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179412 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330914.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_4330914
loop_
_publ_author_name
'Daniel L. Reger'
'Andrea E. Pascui'
'Mark D. Smith'
'Julia Jezierska'
'Andrew Ozarowski'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mailbox.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Dinuclear Complexes Containing Linear M-F-M [M = Mn(II), Fe(II), Co(II),
 Ni(II), Cu(II), Zn(II), Cd(II)] Bridges: Trends in Structures,
 Antiferromagnetic Superexchange Interactions, and Spectroscopic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11820
_journal_page_last               11836
_journal_paper_doi               10.1021/ic301757g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H68 Co2 F N16, 3(B F4)'
_chemical_formula_sum            'C56 H68 B3 Co2 F13 N16'
_chemical_formula_weight         1362.55
_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                116.666(2)
_cell_angle_beta                 99.639(2)
_cell_angle_gamma                104.647(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1049(13)
_cell_length_b                   12.7328(15)
_cell_length_c                   13.3656(15)
_cell_measurement_reflns_used    5849
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.113
_cell_measurement_theta_min      2.218
_cell_volume                     1545.3(3)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28120
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       prism
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6339
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0532
_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)+(0.1013P)²+0.6929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                5536
_reflns_number_total             6339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301757g_si_001_3.cif
_cod_data_source_block           2
_cod_database_code               4330914
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 0.62955(3) 0.67690(3) 0.55154(3) 0.04138(15) Uani 1 1 d . . .
F1 F 0.5000 0.5000 0.5000 0.0479(5) Uani 1 2 d S . .
C1 C 0.6476(3) 0.6138(3) 0.2889(2) 0.0522(7) Uani 1 1 d . . .
H1 H 0.6555 0.6113 0.2160 0.063 Uiso 1 1 calc R . .
C2 C 0.3285(3) 0.1870(3) 0.1647(2) 0.0496(6) Uani 1 1 d . . .
H2 H 0.3019 0.1385 0.0781 0.059 Uiso 1 1 calc R . .
C3 C 0.6228(3) 0.4808(3) 0.2665(2) 0.0471(6) Uani 1 1 d . . .
C4 C 0.7253(3) 0.4373(3) 0.2714(3) 0.0535(7) Uani 1 1 d . . .
H4 H 0.8111 0.4908 0.2914 0.064 Uiso 1 1 calc R . .
C5 C 0.6998(3) 0.3148(3) 0.2465(3) 0.0569(7) Uani 1 1 d . . .
H5 H 0.7688 0.2864 0.2508 0.068 Uiso 1 1 calc R . .
C6 C 0.5728(3) 0.2340(3) 0.2153(3) 0.0523(7) Uani 1 1 d . . .
H6 H 0.5561 0.1515 0.1984 0.063 Uiso 1 1 calc R . .
C7 C 0.4702(3) 0.2770(3) 0.2092(2) 0.0459(6) Uani 1 1 d . . .
C8 C 0.4956(3) 0.3999(3) 0.2347(2) 0.0460(6) Uani 1 1 d . . .
H8 H 0.4265 0.4283 0.2303 0.055 Uiso 1 1 calc R . .
C11 C 0.8824(4) 0.7675(3) 0.3713(3) 0.0641(8) Uani 1 1 d . . .
C12 C 0.9728(3) 0.8405(3) 0.4827(3) 0.0685(9) Uani 1 1 d . . .
H12 H 1.0587 0.8943 0.5038 0.082 Uiso 1 1 calc R . .
C13 C 0.9122(3) 0.8192(3) 0.5586(3) 0.0572(7) Uani 1 1 d . . .
C14 C 0.8930(5) 0.7525(5) 0.2561(4) 0.0903(13) Uani 1 1 d . . .
H14A H 0.8673 0.6643 0.1990 0.135 Uiso 1 1 calc R . .
H14B H 0.9822 0.7972 0.2668 0.135 Uiso 1 1 calc R . .
H14C H 0.8361 0.7863 0.2286 0.135 Uiso 1 1 calc R . .
C15 C 0.9713(3) 0.8841(4) 0.6887(3) 0.0723(10) Uani 1 1 d . . .
H15A H 0.9066 0.9046 0.7254 0.108 Uiso 1 1 calc R . .
H15B H 1.0446 0.9604 0.7162 0.108 Uiso 1 1 calc R . .
H15C H 1.0008 0.8293 0.7088 0.108 Uiso 1 1 calc R . .
C21 C 0.4402(4) 0.6510(3) 0.2329(3) 0.0665(9) Uani 1 1 d . . .
C22 C 0.3531(4) 0.6823(4) 0.2897(3) 0.0677(9) Uani 1 1 d . . .
H22 H 0.2762 0.6901 0.2594 0.081 Uiso 1 1 calc R . .
C23 C 0.4002(3) 0.7006(3) 0.4016(3) 0.0549(7) Uani 1 1 d . . .
C24 C 0.4367(6) 0.6171(6) 0.1094(4) 0.1044(17) Uani 1 1 d . . .
H24A H 0.5193 0.6664 0.1114 0.157 Uiso 1 1 calc R . .
H24B H 0.3671 0.6345 0.0745 0.157 Uiso 1 1 calc R . .
H24C H 0.4214 0.5287 0.0631 0.157 Uiso 1 1 calc R . .
C25 C 0.3487(4) 0.7491(4) 0.5024(3) 0.0729(9) Uani 1 1 d . . .
H25A H 0.3547 0.7037 0.5429 0.109 Uiso 1 1 calc R . .
H25B H 0.2584 0.7374 0.4731 0.109 Uiso 1 1 calc R . .
H25C H 0.3997 0.8376 0.5562 0.109 Uiso 1 1 calc R . .
C31 C 0.2654(3) -0.0318(3) 0.1353(3) 0.0616(8) Uani 1 1 d . . .
C32 C 0.2584(3) -0.0769(3) 0.2092(3) 0.0657(9) Uani 1 1 d . . .
H32 H 0.2277 -0.1616 0.1876 0.079 Uiso 1 1 calc R . .
C33 C 0.3065(3) 0.0285(3) 0.3249(3) 0.0567(7) Uani 1 1 d . . .
C34 C 0.2352(5) -0.1000(4) 0.0037(4) 0.0963(15) Uani 1 1 d . . .
H34A H 0.1984 -0.1896 -0.0281 0.144 Uiso 1 1 calc R . .
H34B H 0.3147 -0.0790 -0.0145 0.144 Uiso 1 1 calc R . .
H34C H 0.1731 -0.0750 -0.0305 0.144 Uiso 1 1 calc R . .
C35 C 0.3190(4) 0.0243(3) 0.4354(4) 0.0764(10) Uani 1 1 d . . .
H35A H 0.4093 0.0428 0.4732 0.115 Uiso 1 1 calc R . .
H35B H 0.2658 -0.0586 0.4165 0.115 Uiso 1 1 calc R . .
H35C H 0.2899 0.0860 0.4878 0.115 Uiso 1 1 calc R . .
C41 C 0.1485(3) 0.2649(4) 0.1235(3) 0.0624(8) Uani 1 1 d . . .
C42 C 0.0986(3) 0.3453(4) 0.1945(3) 0.0642(8) Uani 1 1 d . . .
H42 H 0.0341 0.3715 0.1708 0.077 Uiso 1 1 calc R . .
C43 C 0.1630(3) 0.3807(3) 0.3099(3) 0.0532(7) Uani 1 1 d . . .
C44 C 0.1154(5) 0.1953(6) -0.0079(3) 0.1023(17) Uani 1 1 d . . .
H44A H 0.1926 0.2199 -0.0281 0.153 Uiso 1 1 calc R . .
H44B H 0.0480 0.2155 -0.0421 0.153 Uiso 1 1 calc R . .
H44C H 0.0844 0.1059 -0.0381 0.153 Uiso 1 1 calc R . .
C45 C 0.1352(4) 0.4587(4) 0.4202(3) 0.0736(10) Uani 1 1 d . . .
H45A H 0.0687 0.4045 0.4318 0.110 Uiso 1 1 calc R . .
H45B H 0.1050 0.5198 0.4126 0.110 Uiso 1 1 calc R . .
H45C H 0.2142 0.5017 0.4870 0.110 Uiso 1 1 calc R . .
N11 N 0.7878(2) 0.7340(2) 0.4965(2) 0.0502(5) Uani 1 1 d . . .
N12 N 0.7706(3) 0.7058(2) 0.3819(2) 0.0530(6) Uani 1 1 d . . .
N21 N 0.5113(2) 0.6782(2) 0.4137(2) 0.0471(5) Uani 1 1 d . . .
N22 N 0.5378(3) 0.6523(2) 0.3105(2) 0.0527(6) Uani 1 1 d . . .
N31 N 0.3399(2) 0.1359(2) 0.3215(2) 0.0494(5) Uani 1 1 d . . .
N32 N 0.3125(2) 0.0963(2) 0.2037(2) 0.0505(5) Uani 1 1 d . . .
N41 N 0.2508(2) 0.3268(2) 0.31160(19) 0.0443(5) Uani 1 1 d . . .
N42 N 0.2392(2) 0.2536(2) 0.1956(2) 0.0487(5) Uani 1 1 d . . .
B1A B -0.0301(17) 0.5037(15) 0.0191(14) 0.079(3) Uiso 0.25 1 d PD . 1
F11A F -0.1348(12) 0.5362(14) -0.0034(13) 0.117(2) Uiso 0.25 1 d PD A 1
F12A F 0.0776(13) 0.5999(13) 0.0188(15) 0.117(2) Uiso 0.25 1 d PD . 1
F13A F -0.0624(15) 0.3868(11) -0.0738(13) 0.117(2) Uiso 0.25 1 d PD . 1
F14A F 0.0015(17) 0.5301(15) 0.1304(10) 0.117(2) Uiso 0.25 1 d PD . 1
B1B B -0.012(2) 0.4917(19) 0.0077(18) 0.079(3) Uiso 0.25 1 d PD . 2
F11B F 0.0051(19) 0.6113(12) 0.0299(15) 0.138(3) Uiso 0.25 1 d PD . 2
F12B F -0.0829(16) 0.4558(17) 0.0647(18) 0.138(3) Uiso 0.25 1 d PD . 2
F13B F -0.0640(16) 0.4195(16) -0.1159(12) 0.138(3) Uiso 0.25 1 d PD . 2
F14B F 0.1029(15) 0.4679(18) 0.0275(16) 0.138(3) Uiso 0.25 1 d PD . 2
B2A B 0.6678(12) 0.9692(11) 0.2300(11) 0.0651(15) Uiso 0.382(4) 1 d PD B 3
F21A F 0.5364(7) 0.9491(7) 0.2067(9) 0.0860(19) Uiso 0.382(4) 1 d PD B 3
F22A F 0.7213(8) 0.9276(9) 0.2962(8) 0.106(3) Uiso 0.382(4) 1 d PD B 3
F23A F 0.7384(7) 1.0912(6) 0.2875(8) 0.091(2) Uiso 0.382(4) 1 d PD B 3
F24A F 0.6895(9) 0.8959(9) 0.1210(7) 0.108(2) Uiso 0.382(4) 1 d PD B 3
B2B B 0.6535(15) 0.9532(13) 0.2066(13) 0.0651(15) Uiso 0.306(7) 1 d PD C 4
F21B F 0.7293(8) 1.0712(8) 0.2358(10) 0.079(3) Uiso 0.306(7) 1 d PD C 4
F22B F 0.5573(10) 0.9482(10) 0.2568(10) 0.105(3) Uiso 0.306(7) 1 d PD C 4
F23B F 0.6050(16) 0.8908(13) 0.0850(10) 0.160(6) Uiso 0.306(7) 1 d PD C 4
F24B F 0.7157(11) 0.8798(11) 0.2246(12) 0.122(4) Uiso 0.306(7) 1 d PD C 4
B2C B 0.6321(13) 0.9194(13) 0.1753(12) 0.0651(15) Uiso 0.313(6) 1 d PD D 5
F21C F 0.7147(11) 0.9999(13) 0.1526(13) 0.141(3) Uiso 0.313(6) 1 d PD D 5
F22C F 0.5157(11) 0.9181(13) 0.1344(14) 0.141(3) Uiso 0.313(6) 1 d PD D 5
F23C F 0.6377(13) 0.8063(12) 0.0955(10) 0.141(3) Uiso 0.313(6) 1 d PD D 5
F24C F 0.6630(16) 0.9267(13) 0.2810(10) 0.141(3) Uiso 0.313(6) 1 d PD D 5
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'
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 N21 90.97(7) . .
F1 Co1 N41 88.64(6) . 2_666
N21 Co1 N41 179.09(8) . 2_666
F1 Co1 N11 131.73(7) . .
N21 Co1 N11 86.34(10) . .
N41 Co1 N11 93.30(9) 2_666 .
F1 Co1 N31 134.83(7) . 2_666
N21 Co1 N31 93.99(9) . 2_666
N41 Co1 N31 86.86(9) 2_666 2_666
N11 Co1 N31 93.42(9) . 2_666
Co1 F1 Co1 180.00(2) 2_666 .
N12 C1 N22 111.7(2) . .
N12 C1 C3 112.3(2) . .
N22 C1 C3 112.1(2) . .
N12 C1 H1 106.7 . .
N22 C1 H1 106.7 . .
C3 C1 H1 106.7 . .
N32 C2 N42 110.1(2) . .
N32 C2 C7 113.0(2) . .
N42 C2 C7 112.4(2) . .
N32 C2 H2 107.0 . .
N42 C2 H2 107.0 . .
C7 C2 H2 107.0 . .
C8 C3 C4 119.6(3) . .
C8 C3 C1 119.4(3) . .
C4 C3 C1 120.9(3) . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.6(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 119.5(3) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C8 C7 C6 120.1(3) . .
C8 C7 C2 119.2(2) . .
C6 C7 C2 120.6(3) . .
C3 C8 C7 120.3(3) . .
C3 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
N12 C11 C12 106.3(3) . .
N12 C11 C14 123.0(4) . .
C12 C11 C14 130.7(3) . .
C11 C12 C13 107.3(3) . .
C11 C12 H12 126.4 . .
C13 C12 H12 126.4 . .
N11 C13 C12 109.8(3) . .
N11 C13 C15 124.4(3) . .
C12 C13 C15 125.8(3) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 N22 106.4(3) . .
C22 C21 C24 130.1(4) . .
N22 C21 C24 123.4(4) . .
C21 C22 C23 107.2(3) . .
C21 C22 H22 126.4 . .
C23 C22 H22 126.4 . .
N21 C23 C22 110.1(3) . .
N21 C23 C25 121.3(3) . .
C22 C23 C25 128.3(3) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C32 C31 N32 106.7(3) . .
C32 C31 C34 130.5(3) . .
N32 C31 C34 122.7(4) . .
C31 C32 C33 107.0(3) . .
C31 C32 H32 126.5 . .
C33 C32 H32 126.5 . .
N31 C33 C32 109.7(3) . .
N31 C33 C35 124.4(3) . .
C32 C33 C35 125.9(3) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N42 C41 C42 106.5(3) . .
N42 C41 C44 122.9(3) . .
C42 C41 C44 130.7(3) . .
C41 C42 C43 106.5(3) . .
C41 C42 H42 126.8 . .
C43 C42 H42 126.8 . .
N41 C43 C42 110.6(3) . .
N41 C43 C45 121.6(3) . .
C42 C43 C45 127.6(3) . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C13 N11 N12 105.2(2) . .
C13 N11 Co1 131.5(2) . .
N12 N11 Co1 122.03(18) . .
C11 N12 N11 111.3(3) . .
C11 N12 C1 128.0(3) . .
N11 N12 C1 120.5(2) . .
C23 N21 N22 105.3(2) . .
C23 N21 Co1 131.5(2) . .
N22 N21 Co1 123.24(18) . .
C21 N22 N21 110.9(3) . .
C21 N22 C1 128.0(3) . .
N21 N22 C1 120.4(2) . .
C33 N31 N32 104.9(2) . .
C33 N31 Co1 131.2(2) . 2_666
N32 N31 Co1 121.44(18) . 2_666
C31 N32 N31 111.7(3) . .
C31 N32 C2 127.6(3) . .
N31 N32 C2 120.7(2) . .
C43 N41 N42 105.1(2) . .
C43 N41 Co1 132.09(19) . 2_666
N42 N41 Co1 122.39(17) . 2_666
C41 N42 N41 111.3(2) . .
C41 N42 C2 128.4(2) . .
N41 N42 C2 120.0(2) . .
F14A B1A F13A 122.8(15) . .
F14A B1A F11A 108.6(13) . .
F13A B1A F11A 104.4(13) . .
F14A B1A F12A 104.7(12) . .
F13A B1A F12A 112.3(13) . .
F11A B1A F12A 102.1(13) . .
F12B B1B F11B 114.1(15) . .
F12B B1B F14B 107.3(14) . .
F11B B1B F14B 115.9(16) . .
F12B B1B F13B 115.6(16) . .
F11B B1B F13B 102.1(14) . .
F14B B1B F13B 101.4(14) . .
F23A B2A F22A 104.1(9) . .
F23A B2A F21A 110.2(9) . .
F22A B2A F21A 118.7(11) . .
F23A B2A F24A 114.8(10) . .
F22A B2A F24A 100.3(9) . .
F21A B2A F24A 108.6(9) . .
F22B B2B F21B 115.0(11) . .
F22B B2B F24B 105.7(12) . .
F21B B2B F24B 117.9(12) . .
F22B B2B F23B 112.9(13) . .
F21B B2B F23B 102.6(12) . .
F24B B2B F23B 102.1(12) . .
F22C B2C F24C 117.5(13) . .
F22C B2C F21C 103.8(11) . .
F24C B2C F21C 121.4(13) . .
F22C B2C F23C 107.0(12) . .
F24C B2C F23C 105.3(11) . .
F21C B2C F23C 99.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 F1 2.0626(4) .
Co1 N21 2.084(2) .
Co1 N41 2.100(2) 2_666
Co1 N11 2.104(2) .
Co1 N31 2.108(2) 2_666
F1 Co1 2.0626(4) 2_666
C1 N12 1.448(4) .
C1 N22 1.450(4) .
C1 C3 1.522(4) .
C1 H1 0.9800 .
C2 N32 1.450(4) .
C2 N42 1.457(4) .
C2 C7 1.519(4) .
C2 H2 0.9800 .
C3 C8 1.381(4) .
C3 C4 1.390(4) .
C4 C5 1.380(4) .
C4 H4 0.9300 .
C5 C6 1.380(4) .
C5 H5 0.9300 .
C6 C7 1.389(4) .
C6 H6 0.9300 .
C7 C8 1.383(4) .
C8 H8 0.9300 .
C11 N12 1.359(4) .
C11 C12 1.369(5) .
C11 C14 1.492(5) .
C12 C13 1.392(5) .
C12 H12 0.9300 .
C13 N11 1.350(4) .
C13 C15 1.480(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C21 C22 1.356(5) .
C21 N22 1.360(4) .
C21 C24 1.498(5) .
C22 C23 1.389(5) .
C22 H22 0.9300 .
C23 N21 1.336(4) .
C23 C25 1.487(5) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C31 C32 1.350(5) .
C31 N32 1.356(4) .
C31 C34 1.497(5) .
C32 C33 1.406(5) .
C32 H32 0.9300 .
C33 N31 1.347(4) .
C33 C35 1.486(5) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C41 N42 1.355(4) .
C41 C42 1.359(5) .
C41 C44 1.492(5) .
C42 C43 1.392(4) .
C42 H42 0.9300 .
C43 N41 1.329(4) .
C43 C45 1.499(4) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
N11 N12 1.373(3) .
N21 N22 1.370(3) .
N31 N32 1.370(3) .
N31 Co1 2.108(2) 2_666
N41 N42 1.365(3) .
N41 Co1 2.100(2) 2_666
B1A B1A 0.91(3) 2_565
B1A F12A 1.11(2) 2_565
B1A F13A 1.28(2) 2_565
B1A F14A 1.329(16) .
B1A F13A 1.344(15) .
B1A F11A 1.361(16) .
B1A F12A 1.482(16) .
B1A F14A 1.95(2) 2_565
F12A F13A 0.735(18) 2_565
F12A B1A 1.11(2) 2_565
F13A F12A 0.735(18) 2_565
F13A B1A 1.28(2) 2_565
F13A F14A 1.636(19) 2_565
F14A F13A 1.636(19) 2_565
F14A B1A 1.95(2) 2_565
B1B B1B 0.43(4) 2_565
B1B F11B 1.20(3) 2_565
B1B F13B 1.31(3) 2_565
B1B F12B 1.322(17) .
B1B F14B 1.35(3) 2_565
B1B F11B 1.368(18) .
B1B F14B 1.392(18) .
B1B F13B 1.398(18) .
B1B F12B 1.75(3) 2_565
F11B F14B 1.20(2) 2_565
F11B B1B 1.20(3) 2_565
F11B F13B 1.48(2) 2_565
F11B F12B 1.69(2) 2_565
F12B F11B 1.69(2) 2_565
F12B F13B 1.73(2) 2_565
F12B B1B 1.75(3) 2_565
F13B B1B 1.31(3) 2_565
F13B F11B 1.48(2) 2_565
F13B F14B 1.61(2) 2_565
F13B F12B 1.73(2) 2_565
F14B F11B 1.20(2) 2_565
F14B B1B 1.35(3) 2_565
F14B F13B 1.61(2) 2_565
B2A F23A 1.315(12) .
B2A F22A 1.349(13) .
B2A F21A 1.371(12) .
B2A F24A 1.436(13) .
B2B F22B 1.356(15) .
B2B F21B 1.357(14) .
B2B F24B 1.371(15) .
B2B F23B 1.376(15) .
B2C F22C 1.310(14) .
B2C F24C 1.351(14) .
B2C F21C 1.372(14) .
B2C F23C 1.380(14) .
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
N12 C1 C3 C8 145.5(3) . .
N22 C1 C3 C8 18.7(3) . .
N12 C1 C3 C4 -38.1(4) . .
N22 C1 C3 C4 -164.9(3) . .
C8 C3 C4 C5 -1.1(4) . .
C1 C3 C4 C5 -177.6(3) . .
C3 C4 C5 C6 0.8(5) . .
C4 C5 C6 C7 -0.1(5) . .
C5 C6 C7 C8 -0.2(4) . .
C5 C6 C7 C2 174.6(3) . .
N32 C2 C7 C8 -146.9(2) . .
N42 C2 C7 C8 -21.5(3) . .
N32 C2 C7 C6 38.3(3) . .
N42 C2 C7 C6 163.7(2) . .
C4 C3 C8 C7 0.8(4) . .
C1 C3 C8 C7 177.3(2) . .
C6 C7 C8 C3 -0.2(4) . .
C2 C7 C8 C3 -175.0(2) . .
N12 C11 C12 C13 0.7(4) . .
C14 C11 C12 C13 -180.0(4) . .
C11 C12 C13 N11 0.8(4) . .
C11 C12 C13 C15 -176.3(3) . .
N22 C21 C22 C23 -0.7(4) . .
C24 C21 C22 C23 177.8(4) . .
C21 C22 C23 N21 -1.6(4) . .
C21 C22 C23 C25 173.0(4) . .
N32 C31 C32 C33 -1.7(4) . .
C34 C31 C32 C33 176.1(4) . .
C31 C32 C33 N31 1.1(4) . .
C31 C32 C33 C35 -179.1(3) . .
N42 C41 C42 C43 0.1(4) . .
C44 C41 C42 C43 178.7(4) . .
C41 C42 C43 N41 1.0(4) . .
C41 C42 C43 C45 -173.9(4) . .
C12 C13 N11 N12 -1.8(4) . .
C15 C13 N11 N12 175.3(3) . .
C12 C13 N11 Co1 -169.1(2) . .
C15 C13 N11 Co1 8.0(5) . .
F1 Co1 N11 C13 -132.8(3) . .
N21 Co1 N11 C13 139.1(3) . .
N41 Co1 N11 C13 -41.7(3) 2_666 .
N31 Co1 N11 C13 45.4(3) 2_666 .
F1 Co1 N11 N12 61.7(2) . .
N21 Co1 N11 N12 -26.4(2) . .
N41 Co1 N11 N12 152.8(2) 2_666 .
N31 Co1 N11 N12 -120.2(2) 2_666 .
C12 C11 N12 N11 -1.9(4) . .
C14 C11 N12 N11 178.7(3) . .
C12 C11 N12 C1 -177.7(3) . .
C14 C11 N12 C1 2.8(5) . .
C13 N11 N12 C11 2.3(3) . .
Co1 N11 N12 C11 171.1(2) . .
C13 N11 N12 C1 178.5(3) . .
Co1 N11 N12 C1 -12.7(4) . .
N22 C1 N12 C11 -123.3(3) . .
C3 C1 N12 C11 109.7(3) . .
N22 C1 N12 N11 61.2(3) . .
C3 C1 N12 N11 -65.8(3) . .
C22 C23 N21 N22 3.2(3) . .
C25 C23 N21 N22 -171.8(3) . .
C22 C23 N21 Co1 -176.2(2) . .
C25 C23 N21 Co1 8.8(5) . .
F1 Co1 N21 C23 78.3(3) . .
N11 Co1 N21 C23 -150.0(3) . .
N31 Co1 N21 C23 -56.8(3) 2_666 .
F1 Co1 N21 N22 -101.0(2) . .
N11 Co1 N21 N22 30.7(2) . .
N31 Co1 N21 N22 123.9(2) 2_666 .
C22 C21 N22 N21 2.8(4) . .
C24 C21 N22 N21 -175.9(4) . .
C22 C21 N22 C1 173.6(3) . .
C24 C21 N22 C1 -5.1(6) . .
C23 N21 N22 C21 -3.8(3) . .
Co1 N21 N22 C21 175.7(2) . .
C23 N21 N22 C1 -175.3(3) . .
Co1 N21 N22 C1 4.1(3) . .
N12 C1 N22 C21 133.7(3) . .
C3 C1 N22 C21 -99.2(4) . .
N12 C1 N22 N21 -56.3(3) . .
C3 C1 N22 N21 70.8(3) . .
C32 C33 N31 N32 0.0(3) . .
C35 C33 N31 N32 -179.9(3) . .
C32 C33 N31 Co1 161.8(2) . 2_666
C35 C33 N31 Co1 -18.1(5) . 2_666
C32 C31 N32 N31 1.7(4) . .
C34 C31 N32 N31 -176.2(3) . .
C32 C31 N32 C2 -175.2(3) . .
C34 C31 N32 C2 6.9(5) . .
C33 N31 N32 C31 -1.0(3) . .
Co1 N31 N32 C31 -165.1(2) 2_666 .
C33 N31 N32 C2 176.1(2) . .
Co1 N31 N32 C2 12.1(3) 2_666 .
N42 C2 N32 C31 113.7(3) . .
C7 C2 N32 C31 -119.7(3) . .
N42 C2 N32 N31 -62.9(3) . .
C7 C2 N32 N31 63.7(3) . .
C42 C43 N41 N42 -1.7(3) . .
C45 C43 N41 N42 173.6(3) . .
C42 C43 N41 Co1 -173.9(2) . 2_666
C45 C43 N41 Co1 1.4(5) . 2_666
C42 C41 N42 N41 -1.2(4) . .
C44 C41 N42 N41 -179.9(4) . .
C42 C41 N42 C2 -174.4(3) . .
C44 C41 N42 C2 6.9(6) . .
C43 N41 N42 C41 1.8(3) . .
Co1 N41 N42 C41 175.0(2) 2_666 .
C43 N41 N42 C2 175.6(3) . .
Co1 N41 N42 C2 -11.2(3) 2_666 .
N32 C2 N42 C41 -125.1(3) . .
C7 C2 N42 C41 108.0(3) . .
N32 C2 N42 N41 62.3(3) . .
C7 C2 N42 N41 -64.6(3) . .
