#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:32:17 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/01/7040154.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_7040154
loop_
_publ_author_name
'Cho, Yae In'
'Ward, Meredith L.'
'Rose, Michael J.'
_publ_section_title
;
 Substituent effects of N4 Schiff base ligands on the formation of
 fluoride-bridged dicobalt(ii) complexes via B-F abstraction: structures
 and magnetism.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13466
_journal_page_last               13476
_journal_paper_doi               10.1039/c6dt02104b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'2 C27 H22 N4 Cl2, 2 Co 2+, F 1-, 3 B F4 1-, H2 O,  3 C2 H3 N'
_chemical_formula_sum            'C60 H55 B3 Cl4 Co2 F13 N11 O'
_chemical_formula_weight         1485.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.917(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.665(2)
_cell_length_b                   14.6648(13)
_cell_length_c                   18.7222(17)
_cell_measurement_reflns_used    7524
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.0
_cell_volume                     6333.0(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution
;

Sir2004.  Burla M.C., Caliandro, R., Camalli M., Carrozzini, B., Cascarano G.L., 
De Caro, L., Giacovazzo C., Polidori G., Spagna R. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43193
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'reddish pink'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       parallelipipes
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0403P)²+19.6854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6364
_reflns_number_total             7246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02104b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7040154--7040158.cif.'
_cod_original_cell_volume        6332.9(10)
_cod_database_code               7040154
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.73845(9) 0.41088(17) 0.29213(15) 0.0249(5) Uani 1 1 d . U . . .
C2 C 0.72197(10) 0.49756(17) 0.30996(15) 0.0258(5) Uani 1 1 d . U . . .
H2 H 0.6959 0.5325 0.2745 0.031 Uiso 1 1 calc R U . . .
C3 C 0.74358(10) 0.53321(18) 0.37966(15) 0.0294(5) Uani 1 1 d . U . . .
H3 H 0.7326 0.5925 0.3918 0.035 Uiso 1 1 calc R U . . .
C4 C 0.78129(11) 0.4813(2) 0.43107(15) 0.0318(6) Uani 1 1 d . U . . .
C5 C 0.79795(11) 0.3948(2) 0.41463(16) 0.0337(6) Uani 1 1 d . U . . .
H5 H 0.8235 0.3598 0.4507 0.040 Uiso 1 1 calc R U . . .
C6 C 0.77710(10) 0.35968(18) 0.34518(16) 0.0309(6) Uani 1 1 d . U . . .
H6 H 0.7889 0.3008 0.3332 0.037 Uiso 1 1 calc R U . . .
C7 C 0.71782(10) 0.37484(16) 0.21690(15) 0.0254(5) Uani 1 1 d . U . . .
C8 C 0.75815(11) 0.33952(18) 0.17904(17) 0.0328(6) Uani 1 1 d . U . . .
H8 H 0.7977 0.3329 0.2035 0.039 Uiso 1 1 calc R U . . .
C9 C 0.74033(12) 0.3147(2) 0.10699(18) 0.0379(7) Uani 1 1 d . U . . .
H9 H 0.7671 0.2894 0.0814 0.046 Uiso 1 1 calc R U . . .
C10 C 0.68262(12) 0.32691(18) 0.07181(16) 0.0322(6) Uani 1 1 d . U . . .
H10 H 0.6695 0.3139 0.0211 0.039 Uiso 1 1 calc R U . . .
C11 C 0.64466(10) 0.35867(16) 0.11283(14) 0.0244(5) Uani 1 1 d . U . . .
C12 C 0.58267(10) 0.36798(16) 0.07898(14) 0.0235(5) Uani 1 1 d . U . . .
H12 H 0.5696 0.3650 0.0272 0.028 Uiso 1 1 calc R U . . .
C13 C 0.48467(10) 0.38786(17) 0.08398(13) 0.0228(5) Uani 1 1 d . U . . .
H13A H 0.4639 0.3338 0.0966 0.027 Uiso 1 1 calc R U . . .
H13B H 0.4800 0.3889 0.0301 0.027 Uiso 1 1 calc R U . . .
C14 C 0.45791(10) 0.47384(16) 0.10816(14) 0.0219(5) Uani 1 1 d . U . . .
C15 C 0.57333(10) 0.15744(15) 0.14553(13) 0.0217(5) Uani 1 1 d . U . . .
C16 C 0.51389(10) 0.16806(17) 0.13896(15) 0.0263(5) Uani 1 1 d . U . . .
H16 H 0.4996 0.1864 0.1803 0.032 Uiso 1 1 calc R U . . .
C17 C 0.47531(11) 0.15196(18) 0.07231(15) 0.0288(5) Uani 1 1 d . U . . .
H17 H 0.4347 0.1572 0.0683 0.035 Uiso 1 1 calc R U . . .
C18 C 0.49686(11) 0.12824(17) 0.01193(15) 0.0276(5) Uani 1 1 d . U . . .
C19 C 0.55574(11) 0.11951(17) 0.01646(15) 0.0288(5) Uani 1 1 d . U . . .
H19 H 0.5699 0.1046 -0.0257 0.035 Uiso 1 1 calc R U . . .
C20 C 0.59371(11) 0.13285(16) 0.08357(14) 0.0258(5) Uani 1 1 d . U . . .
H20 H 0.6342 0.1252 0.0876 0.031 Uiso 1 1 calc R U . . .
C21 C 0.61451(10) 0.16518(16) 0.21790(13) 0.0219(5) Uani 1 1 d . U . . .
C22 C 0.65358(11) 0.09322(17) 0.24088(15) 0.0273(5) Uani 1 1 d . U . . .
H22 H 0.6551 0.0434 0.2089 0.033 Uiso 1 1 calc R U . . .
C23 C 0.68967(11) 0.09491(18) 0.30965(15) 0.0302(6) Uani 1 1 d . U . . .
H23 H 0.7165 0.0470 0.3255 0.036 Uiso 1 1 calc R U . . .
C24 C 0.68591(10) 0.16824(17) 0.35522(14) 0.0265(5) Uani 1 1 d . U . . .
H24 H 0.7092 0.1705 0.4036 0.032 Uiso 1 1 calc R U . . .
C25 C 0.64751(9) 0.23807(16) 0.32867(13) 0.0207(4) Uani 1 1 d . U . . .
C26 C 0.64325(10) 0.31790(16) 0.37502(13) 0.0205(4) Uani 1 1 d . U . . .
C27 C 0.60685(10) 0.46288(16) 0.39555(13) 0.0210(5) Uani 1 1 d . U . . .
Cl1 Cl 0.80979(3) 0.52657(6) 0.51772(4) 0.04278(18) Uani 1 1 d . U . . .
Cl2 Cl 0.44878(3) 0.10732(5) -0.07175(4) 0.03858(17) Uani 1 1 d . U . . .
Co1 Co 0.58056(2) 0.38183(2) 0.23307(2) 0.01670(9) Uani 1 1 d . U . . .
F1 F 0.5000 0.35710(13) 0.2500 0.0197(4) Uani 1 2 d S TU P B .
F2 F 0.64011(13) 0.70062(13) 0.04729(11) 0.0738(8) Uani 1 1 d . U . . .
F3 F 0.67345(11) 0.64502(16) 0.16267(10) 0.0671(7) Uani 1 1 d . U . . .
F4 F 0.69389(12) 0.5723(2) 0.06610(16) 0.0991(10) Uani 1 1 d . U . . .
F5 F 0.60243(10) 0.57152(15) 0.08049(12) 0.0681(7) Uani 1 1 d . U . . .
B1 B 0.6532(2) 0.6232(3) 0.0892(2) 0.0519(11) Uani 1 1 d . U . . .
F6 F 0.6054(2) 0.8148(3) 0.3430(3) 0.0765(15) Uani 0.5 1 d . U P A 2
F7 F 0.6517(2) 0.6870(3) 0.3830(3) 0.0574(12) Uani 0.5 1 d . U P A 2
F8 F 0.5670(2) 0.7153(4) 0.4101(3) 0.0527(13) Uani 0.5 1 d . U P A 2
F9 F 0.56867(19) 0.6763(3) 0.2970(2) 0.0644(12) Uani 0.5 1 d . U P A 2
B2 B 0.5983(4) 0.7255(5) 0.3565(4) 0.0272(13) Uani 0.5 1 d . U P A 2
N1 N 0.66085(8) 0.38121(13) 0.18451(12) 0.0224(4) Uani 1 1 d . U . . .
N2 N 0.54655(8) 0.38006(13) 0.11904(11) 0.0204(4) Uani 1 1 d . U . . .
N3 N 0.61212(8) 0.23820(13) 0.26066(10) 0.0187(4) Uani 1 1 d . U . . .
N4 N 0.61515(8) 0.38809(13) 0.34667(11) 0.0193(4) Uani 1 1 d . U . . .
N1A N 0.5742(12) 0.5321(16) 0.2304(14) 0.020(3) Uani 0.5 1 d . U P B 1
C1A C 0.5730(2) 0.6054(3) 0.2143(3) 0.0240(10) Uani 0.5 1 d . U P B 1
C2A C 0.5684(2) 0.7008(3) 0.1918(3) 0.0333(12) Uani 0.5 1 d . U P B 1
H2AC H 0.5291 0.7229 0.1903 0.050 Uiso 0.5 1 d R U P B 1
H2AA H 0.5769 0.7070 0.1432 0.050 Uiso 0.5 1 d R U P B 1
H2AB H 0.5964 0.7377 0.2265 0.050 Uiso 0.5 1 d R U P B 1
N1B N 0.4829(3) 0.9623(5) 0.2378(5) 0.068(2) Uani 0.5 1 d . U P C -1
C1B C 0.5455(4) 0.9324(6) 0.2739(6) 0.055(2) Uani 0.5 1 d . U P C -1
C2B C 0.5882(4) 0.9118(5) 0.2961(6) 0.074(3) Uani 0.5 1 d . U P C -1
H2B1 H 0.5932 0.8482 0.2825 0.111 Uiso 0.5 1 calc R U P C -1
H2B2 H 0.5963 0.9171 0.3496 0.111 Uiso 0.5 1 calc R U P C -1
H2B3 H 0.6150 0.9507 0.2769 0.111 Uiso 0.5 1 calc R U P C -1
N1C N 0.5112(3) 0.7141(5) 0.3607(4) 0.0662(18) Uani 0.5 1 d . U P D 1
C2C C 0.5754(4) 0.7081(6) 0.3799(5) 0.0408(18) Uani 0.5 1 d . U P D 1
C3C C 0.6223(3) 0.7073(5) 0.3951(4) 0.0392(14) Uani 0.5 1 d . U P D 1
H3C1 H 0.6375 0.6822 0.3547 0.059 Uiso 0.5 1 calc R U P D 1
H3C2 H 0.6352 0.6694 0.4389 0.059 Uiso 0.5 1 calc R U P D 1
H3C3 H 0.6367 0.7697 0.4055 0.059 Uiso 0.5 1 calc R U P D 1
O1W O 0.5803(9) 0.5229(13) 0.2229(11) 0.022(3) Uani 0.5 1 d . . P B 2
H102 H 0.6218(12) 0.520(2) 0.3808(15) 0.028(7) Uiso 1 1 d . . . . .
H103 H 0.6272(11) 0.4493(18) 0.4459(15) 0.021(7) Uiso 1 1 d . . . . .
H104 H 0.6613(12) 0.3145(19) 0.4255(16) 0.027(7) Uiso 1 1 d . . . . .
H100 H 0.4779(12) 0.4851(19) 0.1558(17) 0.027(7) Uiso 1 1 d . . . . .
H101 H 0.4630(12) 0.523(2) 0.0793(16) 0.029(7) Uiso 1 1 d . . . . .
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'
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
C2 C1 C6 119.4(3) . .
C2 C1 C7 120.2(2) . .
C6 C1 C7 120.3(2) . .
C1 C2 C3 120.2(2) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 119.3(3) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 121.4(3) . .
C5 C4 Cl1 119.1(2) . .
C3 C4 Cl1 119.5(2) . .
C6 C5 C4 119.4(2) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C1 120.3(3) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
N1 C7 C8 121.3(2) . .
N1 C7 C1 119.0(2) . .
C8 C7 C1 119.6(2) . .
C9 C8 C7 119.9(2) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 119.1(2) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 118.1(3) . .
C11 C10 H10 121.0 . .
C9 C10 H10 121.0 . .
N1 C11 C10 123.9(2) . .
N1 C11 C12 116.1(2) . .
C10 C11 C12 120.0(2) . .
N2 C12 C11 119.8(2) . .
N2 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
N2 C13 C14 111.74(19) . .
N2 C13 H13A 109.3 . .
C14 C13 H13A 109.3 . .
N2 C13 H13B 109.3 . .
C14 C13 H13B 109.3 . .
H13A C13 H13B 107.9 . .
C13 C14 C27 112.3(2) . 2_655
C13 C14 H100 106.1(18) . .
C27 C14 H100 110.7(18) 2_655 .
C13 C14 H101 110.8(18) . .
C27 C14 H101 108.4(18) 2_655 .
H100 C14 H101 108(2) . .
C16 C15 C20 118.9(2) . .
C16 C15 C21 121.0(2) . .
C20 C15 C21 119.9(2) . .
C17 C16 C15 120.5(2) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C18 C17 C16 119.2(2) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C19 C18 C17 121.6(2) . .
C19 C18 Cl2 119.0(2) . .
C17 C18 Cl2 119.5(2) . .
C18 C19 C20 118.9(2) . .
C18 C19 H19 120.6 . .
C20 C19 H19 120.6 . .
C19 C20 C15 120.9(2) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
N3 C21 C22 121.8(2) . .
N3 C21 C15 119.8(2) . .
C22 C21 C15 118.3(2) . .
C23 C22 C21 120.0(2) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 118.5(2) . .
C22 C23 H23 120.7 . .
C24 C23 H23 120.7 . .
C25 C24 C23 118.6(2) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
N3 C25 C24 123.7(2) . .
N3 C25 C26 116.2(2) . .
C24 C25 C26 120.1(2) . .
N4 C26 C25 119.6(2) . .
N4 C26 H104 122.4(17) . .
C25 C26 H104 118.0(17) . .
N4 C27 C14 108.82(18) . 2_655
N4 C27 H102 111.2(17) . .
C14 C27 H102 108.6(17) 2_655 .
N4 C27 H103 110.1(16) . .
C14 C27 H103 109.7(16) 2_655 .
H102 C27 H103 108(2) . .
F1 Co1 O1W 102.0(6) . .
F1 Co1 N4 90.95(5) . .
O1W Co1 N4 92.4(6) . .
F1 Co1 N2 89.81(5) . .
O1W Co1 N2 85.8(6) . .
N4 Co1 N2 178.15(8) . .
F1 Co1 N1A 96.9(7) . .
N4 Co1 N1A 89.3(7) . .
N2 Co1 N1A 88.9(7) . .
F1 Co1 N3 94.11(7) . .
O1W Co1 N3 160.9(6) . .
N4 Co1 N3 77.00(7) . .
N2 Co1 N3 104.62(7) . .
N1A Co1 N3 162.6(7) . .
F1 Co1 N1 162.59(6) . .
O1W Co1 N1 87.3(6) . .
N4 Co1 N1 103.44(7) . .
N2 Co1 N1 76.10(7) . .
N1A Co1 N1 93.1(7) . .
N3 Co1 N1 79.92(7) . .
Co1 F1 Co1 159.46(11) 2_655 .
F4 B1 F2 110.8(4) . .
F4 B1 F3 109.2(3) . .
F2 B1 F3 111.0(3) . .
F4 B1 F5 108.4(3) . .
F2 B1 F5 107.6(3) . .
F3 B1 F5 109.8(3) . .
F6 B2 F7 108.9(6) . .
F6 B2 F9 114.7(7) . .
F7 B2 F9 109.7(5) . .
F6 B2 F8 110.5(6) . .
F7 B2 F8 107.1(6) . .
F9 B2 F8 105.7(6) . .
C11 N1 C7 117.5(2) . .
C11 N1 Co1 108.67(15) . .
C7 N1 Co1 131.07(17) . .
C12 N2 C13 118.8(2) . .
C12 N2 Co1 116.44(17) . .
C13 N2 Co1 124.66(15) . .
C21 N3 C25 117.22(19) . .
C21 N3 Co1 131.49(15) . .
C25 N3 Co1 108.60(14) . .
C26 N4 C27 118.2(2) . .
C26 N4 Co1 115.76(16) . .
C27 N4 Co1 125.90(15) . .
C1A N1A Co1 165(2) . .
N1A C1A C2A 177.2(15) . .
C1A C2A N1C 104.2(4) . 2_655
C1A C2A H2AC 109.6 . .
N1C C2A H2AC 30.6 2_655 .
C1A C2A H2AA 109.9 . .
N1C C2A H2AA 84.1 2_655 .
H2AC C2A H2AA 109.5 . .
C1A C2A H2AB 110.0 . .
N1C C2A H2AB 136.0 2_655 .
H2AC C2A H2AB 109.5 . .
H2AA C2A H2AB 108.3 . .
C2B C1B N1B 177.5(12) . .
C1B C2B H2B1 109.5 . .
C1B C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
C1B C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
C2C N1C C2A 161.3(6) . 2_655
C3C C2C N1C 176.9(9) . .
C2C C3C H3C1 109.5 . .
C2C C3C H3C2 109.5 . .
H3C1 C3C H3C2 109.5 . .
C2C C3C H3C3 109.5 . .
H3C1 C3C H3C3 109.5 . .
H3C2 C3C H3C3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.392(3) .
C1 C6 1.407(3) .
C1 C7 1.481(4) .
C2 C3 1.393(4) .
C2 H2 0.9500 .
C3 C4 1.385(4) .
C3 H3 0.9500 .
C4 C5 1.383(4) .
C4 Cl1 1.743(3) .
C5 C6 1.383(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N1 1.352(3) .
C7 C8 1.409(3) .
C8 C9 1.370(4) .
C8 H8 0.9500 .
C9 C10 1.389(4) .
C9 H9 0.9500 .
C10 C11 1.386(3) .
C10 H10 0.9500 .
C11 N1 1.352(3) .
C11 C12 1.469(3) .
C12 N2 1.269(3) .
C12 H12 0.9500 .
C13 N2 1.469(3) .
C13 C14 1.524(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C27 1.527(3) 2_655
C14 H100 0.93(3) .
C14 H101 0.93(3) .
C15 C16 1.393(3) .
C15 C20 1.400(3) .
C15 C21 1.486(3) .
C16 C17 1.392(4) .
C16 H16 0.9500 .
C17 C18 1.384(4) .
C17 H17 0.9500 .
C18 C19 1.383(4) .
C18 Cl2 1.745(3) .
C19 C20 1.386(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 N3 1.346(3) .
C21 C22 1.406(3) .
C22 C23 1.377(4) .
C22 H22 0.9500 .
C23 C24 1.388(4) .
C23 H23 0.9500 .
C24 C25 1.385(3) .
C24 H24 0.9500 .
C25 N3 1.359(3) .
C25 C26 1.474(3) .
C26 N4 1.275(3) .
C26 H104 0.95(3) .
C27 N4 1.469(3) .
C27 C14 1.527(3) 2_655
C27 H102 0.98(3) .
C27 H103 0.98(3) .
Co1 F1 2.0338(5) .
Co1 O1W 2.077(19) .
Co1 N4 2.103(2) .
Co1 N2 2.107(2) .
Co1 N1A 2.21(2) .
Co1 N3 2.2558(19) .
Co1 N1 2.2823(19) .
F1 Co1 2.0338(5) 2_655
F2 B1 1.376(4) .
F3 B1 1.388(4) .
F4 B1 1.364(6) .
F5 B1 1.398(4) .
F6 B2 1.351(8) .
F7 B2 1.373(8) .
F8 B2 1.382(8) .
F9 B2 1.380(8) .
N1A C1A 1.12(2) .
C1A C2A 1.457(7) .
C2A N1C 1.930(9) 2_655
C2A H2AC 0.9801 .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
N1B C1B 1.548(13) .
C1B C2B 1.048(11) .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
N1C C2C 1.484(12) .
N1C C2A 1.930(9) 2_655
C2C C3C 1.082(11) .
C3C H3C1 0.9800 .
C3C H3C2 0.9800 .
C3C H3C3 0.9800 .
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
C6 C1 C2 C3 0.0(3) . .
C7 C1 C2 C3 -176.9(2) . .
C1 C2 C3 C4 -0.4(4) . .
C2 C3 C4 C5 0.0(4) . .
C2 C3 C4 Cl1 178.53(18) . .
C3 C4 C5 C6 0.8(4) . .
Cl1 C4 C5 C6 -177.7(2) . .
C4 C5 C6 C1 -1.2(4) . .
C2 C1 C6 C5 0.8(4) . .
C7 C1 C6 C5 177.7(2) . .
C2 C1 C7 N1 -48.1(3) . .
C6 C1 C7 N1 135.0(2) . .
C2 C1 C7 C8 128.3(3) . .
C6 C1 C7 C8 -48.6(3) . .
N1 C7 C8 C9 3.0(4) . .
C1 C7 C8 C9 -173.3(2) . .
C7 C8 C9 C10 1.5(4) . .
C8 C9 C10 C11 -4.0(4) . .
C9 C10 C11 N1 2.2(4) . .
C9 C10 C11 C12 -176.7(2) . .
N1 C11 C12 N2 -12.4(3) . .
C10 C11 C12 N2 166.6(2) . .
N2 C13 C14 C27 -152.4(2) . 2_655
C20 C15 C16 C17 1.8(4) . .
C21 C15 C16 C17 -173.7(2) . .
C15 C16 C17 C18 -2.2(4) . .
C16 C17 C18 C19 0.5(4) . .
C16 C17 C18 Cl2 179.7(2) . .
C17 C18 C19 C20 1.5(4) . .
Cl2 C18 C19 C20 -177.64(19) . .
C18 C19 C20 C15 -1.9(4) . .
C16 C15 C20 C19 0.3(4) . .
C21 C15 C20 C19 175.8(2) . .
C16 C15 C21 N3 -51.0(3) . .
C20 C15 C21 N3 133.6(2) . .
C16 C15 C21 C22 126.5(3) . .
C20 C15 C21 C22 -49.0(3) . .
N3 C21 C22 C23 1.9(4) . .
C15 C21 C22 C23 -175.5(2) . .
C21 C22 C23 C24 0.7(4) . .
C22 C23 C24 C25 -2.3(4) . .
C23 C24 C25 N3 1.5(4) . .
C23 C24 C25 C26 -178.7(2) . .
N3 C25 C26 N4 -11.5(3) . .
C24 C25 C26 N4 168.7(2) . .
C10 C11 N1 C7 2.2(3) . .
C12 C11 N1 C7 -178.9(2) . .
C10 C11 N1 Co1 -161.0(2) . .
C12 C11 N1 Co1 17.9(2) . .
C8 C7 N1 C11 -4.7(3) . .
C1 C7 N1 C11 171.6(2) . .
C8 C7 N1 Co1 153.94(19) . .
C1 C7 N1 Co1 -29.7(3) . .
C11 C12 N2 C13 -179.1(2) . .
C11 C12 N2 Co1 -1.6(3) . .
C14 C13 N2 C12 -127.2(2) . .
C14 C13 N2 Co1 55.6(2) . .
C22 C21 N3 C25 -2.7(3) . .
C15 C21 N3 C25 174.7(2) . .
C22 C21 N3 Co1 156.38(18) . .
C15 C21 N3 Co1 -26.3(3) . .
C24 C25 N3 C21 1.0(3) . .
C26 C25 N3 C21 -178.79(19) . .
C24 C25 N3 Co1 -162.57(19) . .
C26 C25 N3 Co1 17.6(2) . .
C25 C26 N4 C27 174.10(19) . .
C25 C26 N4 Co1 -2.5(3) . .
C14 C27 N4 C26 -116.8(2) 2_655 .
C14 C27 N4 Co1 59.4(2) 2_655 .
