#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:31:55 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345940.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_4345940
loop_
_publ_author_name
'Reger, Daniel L.'
'Pascui, Andrea E.'
'Foley, Elizabeth A.'
'Smith, Mark D.'
'Jezierska, Julia'
'Wojciechowska, Agnieszka'
'Stoian, Sebastian A.'
'Ozarowski, Andrew'
_publ_section_title
;
 Dinuclear Metallacycles with Single M-X-M Bridges (X = Cl(-), Br(-); M =
 Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)): Strong Antiferromagnetic
 Superexchange Interactions.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02933
_journal_year                    2017
_chemical_formula_moiety         'C56 H68 Cl Co2 N16, 3(B F4)'
_chemical_formula_sum            'C56 H68 B3 Cl Co2 F12 N16'
_chemical_formula_weight         1379.00
_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                117.7400(10)
_cell_angle_beta                 100.6540(10)
_cell_angle_gamma                103.8410(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2707(5)
_cell_length_b                   12.6503(5)
_cell_length_c                   13.6992(6)
_cell_measurement_reflns_used    6189
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.354
_cell_measurement_theta_min      2.602
_cell_volume                     1575.65(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31359
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0556
_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)+(0.1016P)²+1.0233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                5579
_reflns_number_total             6442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02933_si_001.cif
_cod_data_source_block           3_pa39brts_296K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1575.64(12)
_cod_database_code               4345940
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 0.65025(4) 0.70516(3) 0.56096(3) 0.04287(16) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.5000 0.5000 0.0653(3) Uani 1 2 d S . .
C1 C 0.6396(3) 0.6032(3) 0.2882(2) 0.0476(6) Uani 1 1 d . . .
H1 H 0.6422 0.5948 0.2139 0.057 Uiso 1 1 calc R . .
C2 C 0.3201(3) 0.1695(3) 0.1610(2) 0.0465(6) Uani 1 1 d . . .
H2 H 0.2943 0.1205 0.0751 0.056 Uiso 1 1 calc R . .
C3 C 0.6130(3) 0.4700(3) 0.2684(2) 0.0442(6) Uani 1 1 d . . .
C4 C 0.7139(3) 0.4261(3) 0.2783(3) 0.0505(7) Uani 1 1 d . . .
H4 H 0.7992 0.4801 0.3010 0.061 Uiso 1 1 calc R . .
C5 C 0.6879(3) 0.3027(3) 0.2546(3) 0.0536(7) Uani 1 1 d . . .
H5 H 0.7562 0.2746 0.2623 0.064 Uiso 1 1 calc R . .
C6 C 0.5620(3) 0.2203(3) 0.2196(3) 0.0499(7) Uani 1 1 d . . .
H6 H 0.5453 0.1370 0.2033 0.060 Uiso 1 1 calc R . .
C7 C 0.4600(3) 0.2630(3) 0.2089(2) 0.0429(6) Uani 1 1 d . . .
C8 C 0.4858(3) 0.3865(3) 0.2321(2) 0.0443(6) Uani 1 1 d . . .
H8 H 0.4174 0.4141 0.2234 0.053 Uiso 1 1 calc R . .
C11 C 0.8728(4) 0.7505(3) 0.3577(3) 0.0626(8) Uani 1 1 d . . .
C12 C 0.9690(4) 0.8283(4) 0.4651(4) 0.0737(10) Uani 1 1 d . . .
H12 H 1.0541 0.8768 0.4805 0.088 Uiso 1 1 calc R . .
C13 C 0.9167(3) 0.8218(3) 0.5471(3) 0.0632(8) Uani 1 1 d . . .
C14 C 0.8740(5) 0.7190(5) 0.2387(4) 0.0883(13) Uani 1 1 d . . .
H14A H 0.8514 0.6280 0.1886 0.132 Uiso 1 1 calc R . .
H14B H 0.9594 0.7642 0.2448 0.132 Uiso 1 1 calc R . .
H14C H 0.8120 0.7447 0.2061 0.132 Uiso 1 1 calc R . .
C15 C 0.9830(4) 0.8964(5) 0.6777(4) 0.0853(13) Uani 1 1 d . . .
H15A H 0.9214 0.9185 0.7157 0.128 Uiso 1 1 calc R . .
H15B H 1.0529 0.9736 0.7016 0.128 Uiso 1 1 calc R . .
H15C H 1.0171 0.8448 0.6995 0.128 Uiso 1 1 calc R . .
C21 C 0.4319(4) 0.6352(3) 0.2332(3) 0.0580(8) Uani 1 1 d . . .
C22 C 0.3494(4) 0.6728(3) 0.2918(3) 0.0604(8) Uani 1 1 d . . .
H22 H 0.2695 0.6740 0.2607 0.072 Uiso 1 1 calc R . .
C23 C 0.4082(3) 0.7087(3) 0.4064(3) 0.0527(7) Uani 1 1 d . . .
C24 C 0.4173(5) 0.5837(5) 0.1075(3) 0.0860(13) Uani 1 1 d . . .
H24A H 0.4286 0.5028 0.0743 0.129 Uiso 1 1 calc R . .
H24B H 0.4818 0.6437 0.1018 0.129 Uiso 1 1 calc R . .
H24C H 0.3320 0.5714 0.0653 0.129 Uiso 1 1 calc R . .
C25 C 0.3622(4) 0.7630(4) 0.5081(3) 0.0718(10) Uani 1 1 d . . .
H25A H 0.3791 0.7259 0.5539 0.108 Uiso 1 1 calc R . .
H25B H 0.2703 0.7432 0.4796 0.108 Uiso 1 1 calc R . .
H25C H 0.4074 0.8547 0.5561 0.108 Uiso 1 1 calc R . .
C31 C 0.2635(3) -0.0542(3) 0.1254(3) 0.0580(8) Uani 1 1 d . . .
C32 C 0.2548(4) -0.1014(3) 0.1952(3) 0.0657(9) Uani 1 1 d . . .
H32 H 0.2268 -0.1878 0.1713 0.079 Uiso 1 1 calc R . .
C33 C 0.2953(3) 0.0030(3) 0.3093(3) 0.0589(8) Uani 1 1 d . . .
C34 C 0.2409(5) -0.1208(4) -0.0031(4) 0.0900(14) Uani 1 1 d . . .
H34A H 0.2159 -0.2118 -0.0360 0.135 Uiso 1 1 calc R . .
H34B H 0.3194 -0.0888 -0.0153 0.135 Uiso 1 1 calc R . .
H34C H 0.1727 -0.1048 -0.0406 0.135 Uiso 1 1 calc R . .
C35 C 0.3037(5) -0.0007(4) 0.4174(4) 0.0793(11) Uani 1 1 d . . .
H35A H 0.3932 0.0255 0.4615 0.119 Uiso 1 1 calc R . .
H35B H 0.2562 -0.0867 0.3959 0.119 Uiso 1 1 calc R . .
H35C H 0.2670 0.0568 0.4645 0.119 Uiso 1 1 calc R . .
C41 C 0.1475(3) 0.2541(4) 0.1197(3) 0.0622(9) Uani 1 1 d . . .
C42 C 0.0998(3) 0.3374(4) 0.1898(3) 0.0653(9) Uani 1 1 d . . .
H42 H 0.0408 0.3686 0.1666 0.078 Uiso 1 1 calc R . .
C43 C 0.1564(3) 0.3671(3) 0.3035(3) 0.0554(7) Uani 1 1 d . . .
C44 C 0.1190(5) 0.1861(6) -0.0103(3) 0.1009(17) Uani 1 1 d . . .
H44A H 0.1982 0.2083 -0.0255 0.151 Uiso 1 1 calc R . .
H44B H 0.0580 0.2118 -0.0441 0.151 Uiso 1 1 calc R . .
H44C H 0.0826 0.0947 -0.0446 0.151 Uiso 1 1 calc R . .
C45 C 0.1313(4) 0.4497(4) 0.4118(4) 0.0789(11) Uani 1 1 d . . .
H45A H 0.0633 0.3973 0.4215 0.118 Uiso 1 1 calc R . .
H45B H 0.1052 0.5135 0.4048 0.118 Uiso 1 1 calc R . .
H45C H 0.2092 0.4916 0.4788 0.118 Uiso 1 1 calc R . .
N11 N 0.7922(2) 0.7395(3) 0.4933(2) 0.0525(6) Uani 1 1 d . . .
N12 N 0.7659(3) 0.6977(2) 0.3764(2) 0.0503(6) Uani 1 1 d . . .
N21 N 0.5220(2) 0.6928(2) 0.4199(2) 0.0463(5) Uani 1 1 d . . .
N22 N 0.5369(3) 0.6502(2) 0.3130(2) 0.0477(6) Uani 1 1 d . . .
N31 N 0.3258(3) 0.1132(2) 0.3107(2) 0.0506(6) Uani 1 1 d . . .
N32 N 0.3047(2) 0.0764(2) 0.1963(2) 0.0502(6) Uani 1 1 d . . .
N41 N 0.2369(2) 0.3053(2) 0.3041(2) 0.0470(5) Uani 1 1 d . . .
N42 N 0.2297(2) 0.2348(2) 0.1903(2) 0.0477(6) Uani 1 1 d . . .
B1A B -0.0028(17) 0.5033(18) 0.0170(16) 0.068(3) Uiso 0.25 1 d PD A -1
F11A F -0.1212(12) 0.4924(19) -0.0343(13) 0.130(2) Uiso 0.25 1 d PD A -1
F12A F 0.0944(14) 0.5805(14) 0.0017(15) 0.130(2) Uiso 0.25 1 d PD A -1
F13A F 0.014(2) 0.3880(13) -0.0233(14) 0.130(2) Uiso 0.25 1 d PD A -1
F14A F 0.0282(16) 0.5564(14) 0.1342(10) 0.130(2) Uiso 0.25 1 d PD A -1
B1B B -0.0101(16) 0.4830(15) 0.0102(14) 0.068(3) Uiso 0.25 1 d PD B -2
F11B F 0.0515(12) 0.6133(9) 0.0750(11) 0.0956(17) Uiso 0.25 1 d PD B -2
F12B F -0.0854(11) 0.4477(11) 0.0633(11) 0.0956(17) Uiso 0.25 1 d PD B -2
F13B F -0.0748(11) 0.4184(13) -0.1105(9) 0.0956(17) Uiso 0.25 1 d PD B -2
F14B F 0.0875(12) 0.4314(13) 0.0078(11) 0.0956(17) Uiso 0.25 1 d PD B -2
B2A B 0.6567(16) 0.9423(17) 0.2255(16) 0.0675(17) Uiso 0.232(4) 1 d PD C 1
F21A F 0.5372(8) 0.9396(10) 0.2098(10) 0.061(2) Uiso 0.232(4) 1 d PD C 1
F22A F 0.729(2) 0.972(2) 0.3281(16) 0.184(10) Uiso 0.232(4) 1 d PD C 1
F23A F 0.7207(11) 1.0339(13) 0.2044(14) 0.090(3) Uiso 0.232(4) 1 d PD C 1
F24A F 0.6663(17) 0.8214(13) 0.1485(18) 0.115(5) Uiso 0.232(4) 1 d PD C 1
B2B B 0.6322(10) 0.9023(11) 0.1621(10) 0.0675(17) Uiso 0.453(7) 1 d PD D 2
F21B F 0.7100(7) 0.9816(8) 0.1403(7) 0.100(2) Uiso 0.453(7) 1 d PD D 2
F22B F 0.5125(8) 0.8966(10) 0.1413(10) 0.142(4) Uiso 0.453(7) 1 d PD D 2
F23B F 0.6208(11) 0.7821(10) 0.0784(10) 0.155(4) Uiso 0.453(7) 1 d PD D 2
F24B F 0.6955(12) 0.9147(14) 0.2703(11) 0.162(4) Uiso 0.453(7) 1 d PD D 2
B2C B 0.6510(15) 0.9401(15) 0.2039(13) 0.0675(17) Uiso 0.315(7) 1 d PD E 3
F21C F 0.7094(14) 0.8615(15) 0.2211(16) 0.147(3) Uiso 0.315(7) 1 d PD E 3
F22C F 0.6352(15) 0.9064(15) 0.0941(10) 0.147(3) Uiso 0.315(7) 1 d PD E 3
F23C F 0.5479(13) 0.9271(15) 0.2393(14) 0.147(3) Uiso 0.315(7) 1 d PD E 3
F24C F 0.7276(13) 1.0670(11) 0.2813(13) 0.147(3) Uiso 0.315(7) 1 d PD E 3
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N11 Co1 N31 102.97(11) . 2_666
N11 Co1 N21 86.43(10) . .
N31 Co1 N21 97.74(10) 2_666 .
N11 Co1 N41 97.64(10) . 2_666
N31 Co1 N41 87.04(10) 2_666 2_666
N21 Co1 N41 172.91(10) . 2_666
N11 Co1 Cl1 126.34(8) . .
N31 Co1 Cl1 130.69(8) 2_666 .
N21 Co1 Cl1 86.75(7) . .
N41 Co1 Cl1 86.16(7) 2_666 .
Co1 Cl1 Co1 180.0 2_666 .
N22 C1 N12 110.9(2) . .
N22 C1 C3 113.3(2) . .
N12 C1 C3 113.3(2) . .
N22 C1 H1 106.3 . .
N12 C1 H1 106.3 . .
C3 C1 H1 106.3 . .
N32 C2 N42 109.7(2) . .
N32 C2 C7 113.5(2) . .
N42 C2 C7 112.7(2) . .
N32 C2 H2 106.8 . .
N42 C2 H2 106.8 . .
C7 C2 H2 106.8 . .
C4 C3 C8 118.8(3) . .
C4 C3 C1 120.7(3) . .
C8 C3 C1 120.3(3) . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.9(3) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C7 119.4(3) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C8 C7 C6 119.8(3) . .
C8 C7 C2 120.3(3) . .
C6 C7 C2 119.7(3) . .
C7 C8 C3 120.8(3) . .
C7 C8 H8 119.6 . .
C3 C8 H8 119.6 . .
N12 C11 C12 106.1(3) . .
N12 C11 C14 122.9(4) . .
C12 C11 C14 131.0(4) . .
C11 C12 C13 107.6(3) . .
C11 C12 H12 126.2 . .
C13 C12 H12 126.2 . .
N11 C13 C12 110.0(3) . .
N11 C13 C15 122.8(3) . .
C12 C13 C15 127.2(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 . .
N22 C21 C22 106.4(3) . .
N22 C21 C24 123.4(3) . .
C22 C21 C24 130.2(3) . .
C21 C22 C23 106.6(3) . .
C21 C22 H22 126.7 . .
C23 C22 H22 126.7 . .
N21 C23 C22 110.6(3) . .
N21 C23 C25 120.8(3) . .
C22 C23 C25 128.5(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 130.7(3) . .
N32 C31 C34 122.6(3) . .
C31 C32 C33 107.2(3) . .
C31 C32 H32 126.4 . .
C33 C32 H32 126.4 . .
N31 C33 C32 110.1(3) . .
N31 C33 C35 122.8(3) . .
C32 C33 C35 127.0(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 . .
C42 C41 N42 106.5(3) . .
C42 C41 C44 131.1(3) . .
N42 C41 C44 122.4(3) . .
C41 C42 C43 106.8(3) . .
C41 C42 H42 126.6 . .
C43 C42 H42 126.6 . .
N41 C43 C42 110.1(3) . .
N41 C43 C45 122.0(3) . .
C42 C43 C45 127.9(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(3) . .
C13 N11 Co1 130.6(2) . .
N12 N11 Co1 122.91(19) . .
C11 N12 N11 111.1(3) . .
C11 N12 C1 127.2(3) . .
N11 N12 C1 121.5(2) . .
C23 N21 N22 105.2(2) . .
C23 N21 Co1 131.4(2) . .
N22 N21 Co1 123.10(19) . .
C21 N22 N21 111.1(3) . .
C21 N22 C1 126.6(3) . .
N21 N22 C1 121.1(2) . .
C33 N31 N32 105.1(3) . .
C33 N31 Co1 130.2(2) . 2_666
N32 N31 Co1 122.79(19) . 2_666
N31 N32 C31 110.9(3) . .
N31 N32 C2 121.6(2) . .
C31 N32 C2 127.5(3) . .
C43 N41 N42 105.5(2) . .
C43 N41 Co1 132.3(2) . 2_666
N42 N41 Co1 122.04(19) . 2_666
C41 N42 N41 111.1(3) . .
C41 N42 C2 127.6(3) . .
N41 N42 C2 120.3(2) . .
F11A B1A F14A 112.9(14) . .
F11A B1A F13A 114.0(15) . .
F14A B1A F13A 104.5(14) . .
F11A B1A F12A 112.2(14) . .
F14A B1A F12A 106.3(14) . .
F13A B1A F12A 106.3(13) . .
F12B B1B F11B 109.2(13) . .
F12B B1B F13B 111.7(13) . .
F11B B1B F13B 120.4(13) . .
F12B B1B F14B 109.2(13) . .
F11B B1B F14B 106.6(12) . .
F13B B1B F14B 98.7(12) . .
F22A B2A F21A 119.3(16) . .
F22A B2A F23A 106.9(15) . .
F21A B2A F23A 105.9(12) . .
F22A B2A F24A 101.1(14) . .
F21A B2A F24A 114.5(14) . .
F23A B2A F24A 108.8(13) . .
F22B B2B F21B 114.8(9) . .
F22B B2B F23B 103.5(9) . .
F21B B2B F23B 103.9(9) . .
F22B B2B F24B 117.1(10) . .
F21B B2B F24B 112.3(9) . .
F23B B2B F24B 103.1(9) . .
F22C B2C F23C 120.6(14) . .
F22C B2C F24C 111.7(13) . .
F23C B2C F24C 102.7(12) . .
F22C B2C F21C 105.2(13) . .
F23C B2C F21C 105.6(12) . .
F24C B2C F21C 110.8(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N11 2.050(3) .
Co1 N31 2.052(3) 2_666
Co1 N21 2.104(2) .
Co1 N41 2.119(2) 2_666
Co1 Cl1 2.3785(4) .
Cl1 Co1 2.3785(4) 2_666
C1 N22 1.448(4) .
C1 N12 1.456(4) .
C1 C3 1.519(4) .
C1 H1 0.9800 .
C2 N32 1.454(4) .
C2 N42 1.458(4) .
C2 C7 1.523(4) .
C2 H2 0.9800 .
C3 C4 1.391(4) .
C3 C8 1.393(4) .
C4 C5 1.379(5) .
C4 H4 0.9300 .
C5 C6 1.381(4) .
C5 H5 0.9300 .
C6 C7 1.393(4) .
C6 H6 0.9300 .
C7 C8 1.383(4) .
C8 H8 0.9300 .
C11 N12 1.360(4) .
C11 C12 1.363(6) .
C11 C14 1.492(5) .
C12 C13 1.387(5) .
C12 H12 0.9300 .
C13 N11 1.342(4) .
C13 C15 1.498(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 N22 1.361(4) .
C21 C22 1.366(5) .
C21 C24 1.489(5) .
C22 C23 1.385(5) .
C22 H22 0.9300 .
C23 N21 1.338(4) .
C23 C25 1.492(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 1.349(5) .
C31 N32 1.364(4) .
C31 C34 1.491(5) .
C32 C33 1.386(5) .
C32 H32 0.9300 .
C33 N31 1.344(4) .
C33 C35 1.490(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 C42 1.357(5) .
C41 N42 1.360(4) .
C41 C44 1.499(5) .
C42 C43 1.395(5) .
C42 H42 0.9300 .
C43 N41 1.333(4) .
C43 C45 1.492(5) .
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 1.376(3) .
N21 N22 1.365(3) .
N31 N32 1.364(3) .
N31 Co1 2.052(2) 2_666
N41 N42 1.362(3) .
N41 Co1 2.119(2) 2_666
B1A F11A 1.330(16) .
B1A F14A 1.352(16) .
B1A F13A 1.372(17) .
B1A F12A 1.402(17) .
B1B F12B 1.341(16) .
B1B F11B 1.359(16) .
B1B F13B 1.395(16) .
B1B F14B 1.405(16) .
B2A F22A 1.312(17) .
B2A F21A 1.314(15) .
B2A F23A 1.391(16) .
B2A F24A 1.443(16) .
B2B F22B 1.304(11) .
B2B F21B 1.350(11) .
B2B F23B 1.368(12) .
B2B F24B 1.439(12) .
B2C F22C 1.320(14) .
B2C F23C 1.343(15) .
B2C F24C 1.364(15) .
B2C F21C 1.397(15) .
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
N22 C1 C3 C4 -160.7(3) . .
N12 C1 C3 C4 -33.3(4) . .
N22 C1 C3 C8 23.7(4) . .
N12 C1 C3 C8 151.1(3) . .
C8 C3 C4 C5 -1.2(4) . .
C1 C3 C4 C5 -176.8(3) . .
C3 C4 C5 C6 0.7(5) . .
C4 C5 C6 C7 -0.4(5) . .
C5 C6 C7 C8 0.7(4) . .
C5 C6 C7 C2 175.1(3) . .
N32 C2 C7 C8 -149.9(2) . .
N42 C2 C7 C8 -24.5(4) . .
N32 C2 C7 C6 35.7(3) . .
N42 C2 C7 C6 161.1(2) . .
C6 C7 C8 C3 -1.2(4) . .
C2 C7 C8 C3 -175.6(2) . .
C4 C3 C8 C7 1.5(4) . .
C1 C3 C8 C7 177.1(2) . .
N12 C11 C12 C13 -0.7(5) . .
C14 C11 C12 C13 -179.0(4) . .
C11 C12 C13 N11 1.7(5) . .
C11 C12 C13 C15 -176.3(4) . .
N22 C21 C22 C23 -0.5(4) . .
C24 C21 C22 C23 178.0(4) . .
C21 C22 C23 N21 -0.9(4) . .
C21 C22 C23 C25 176.9(4) . .
N32 C31 C32 C33 -1.9(4) . .
C34 C31 C32 C33 175.7(4) . .
C31 C32 C33 N31 1.5(4) . .
C31 C32 C33 C35 -179.5(4) . .
N42 C41 C42 C43 0.3(4) . .
C44 C41 C42 C43 177.7(5) . .
C41 C42 C43 N41 0.4(4) . .
C41 C42 C43 C45 -176.9(4) . .
C12 C13 N11 N12 -2.0(4) . .
C15 C13 N11 N12 176.2(4) . .
C12 C13 N11 Co1 -169.2(3) . .
C15 C13 N11 Co1 9.0(6) . .
N31 Co1 N11 C13 42.6(3) 2_666 .
N21 Co1 N11 C13 139.7(3) . .
N41 Co1 N11 C13 -46.1(3) 2_666 .
Cl1 Co1 N11 C13 -137.0(3) . .
N31 Co1 N11 N12 -122.7(2) 2_666 .
N21 Co1 N11 N12 -25.5(2) . .
N41 Co1 N11 N12 148.6(2) 2_666 .
Cl1 Co1 N11 N12 57.8(3) . .
C12 C11 N12 N11 -0.5(4) . .
C14 C11 N12 N11 177.9(4) . .
C12 C11 N12 C1 -176.9(3) . .
C14 C11 N12 C1 1.5(6) . .
C13 N11 N12 C11 1.6(4) . .
Co1 N11 N12 C11 170.0(2) . .
C13 N11 N12 C1 178.2(3) . .
Co1 N11 N12 C1 -13.3(4) . .
N22 C1 N12 C11 -123.7(3) . .
C3 C1 N12 C11 107.7(3) . .
N22 C1 N12 N11 60.2(4) . .
C3 C1 N12 N11 -68.4(3) . .
C22 C23 N21 N22 1.9(3) . .
C25 C23 N21 N22 -176.1(3) . .
C22 C23 N21 Co1 -171.4(2) . .
C25 C23 N21 Co1 10.6(5) . .
N11 Co1 N21 C23 -157.1(3) . .
N31 Co1 N21 C23 -54.5(3) 2_666 .
Cl1 Co1 N21 C23 76.2(3) . .
N11 Co1 N21 N22 30.7(2) . .
N31 Co1 N21 N22 133.3(2) 2_666 .
Cl1 Co1 N21 N22 -96.1(2) . .
C22 C21 N22 N21 1.7(4) . .
C24 C21 N22 N21 -176.9(4) . .
C22 C21 N22 C1 169.0(3) . .
C24 C21 N22 C1 -9.6(6) . .
C23 N21 N22 C21 -2.3(3) . .
Co1 N21 N22 C21 171.7(2) . .
C23 N21 N22 C1 -170.3(3) . .
Co1 N21 N22 C1 3.7(4) . .
N12 C1 N22 C21 140.1(3) . .
C3 C1 N22 C21 -91.3(4) . .
N12 C1 N22 N21 -53.8(3) . .
C3 C1 N22 N21 74.8(3) . .
C32 C33 N31 N32 -0.4(4) . .
C35 C33 N31 N32 -179.5(3) . .
C32 C33 N31 Co1 163.7(3) . 2_666
C35 C33 N31 Co1 -15.4(5) . 2_666
C33 N31 N32 C31 -0.8(3) . .
Co1 N31 N32 C31 -166.4(2) 2_666 .
C33 N31 N32 C2 176.5(3) . .
Co1 N31 N32 C2 10.9(4) 2_666 .
C32 C31 N32 N31 1.7(4) . .
C34 C31 N32 N31 -176.1(3) . .
C32 C31 N32 C2 -175.4(3) . .
C34 C31 N32 C2 6.9(5) . .
N42 C2 N32 N31 -60.8(3) . .
C7 C2 N32 N31 66.2(3) . .
N42 C2 N32 C31 116.0(3) . .
C7 C2 N32 C31 -117.0(3) . .
C42 C43 N41 N42 -0.9(4) . .
C45 C43 N41 N42 176.5(3) . .
C42 C43 N41 Co1 -176.9(2) . 2_666
C45 C43 N41 Co1 0.6(5) . 2_666
C42 C41 N42 N41 -0.9(4) . .
C44 C41 N42 N41 -178.6(4) . .
C42 C41 N42 C2 -169.7(3) . .
C44 C41 N42 C2 12.6(6) . .
C43 N41 N42 C41 1.1(4) . .
Co1 N41 N42 C41 177.6(2) 2_666 .
C43 N41 N42 C2 170.8(3) . .
Co1 N41 N42 C2 -12.7(3) 2_666 .
N32 C2 N42 C41 -131.3(3) . .
C7 C2 N42 C41 101.3(4) . .
N32 C2 N42 N41 60.9(3) . .
C7 C2 N42 N41 -66.6(3) . .
