#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:31:55 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345938.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_4345938
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(Cl O4)'
_chemical_formula_sum            'C56 H68 Cl4 Co2 N16 O12'
_chemical_formula_weight         1416.92
_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                116.9800(10)
_cell_angle_beta                 100.1210(10)
_cell_angle_gamma                105.5310(10)
_cell_formula_units_Z            1
_cell_length_a                   11.5648(5)
_cell_length_b                   12.7207(5)
_cell_length_c                   13.5429(6)
_cell_measurement_reflns_used    7095
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.046
_cell_measurement_theta_min      2.560
_cell_volume                     1604.91(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      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32979
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7101
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0488
_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)+(0.0896P)²+0.8555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                6114
_reflns_number_total             7101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02933_si_001.cif
_cod_data_source_block           2_pa1137as_295K
_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_database_code               4345938
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 0.64716(3) 0.70667(3) 0.55945(3) 0.03944(13) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.5000 0.5000 0.0632(3) Uani 1 2 d S . .
C1 C 0.6335(2) 0.6056(2) 0.2839(2) 0.0431(5) Uani 1 1 d . . .
H1 H 0.6355 0.5983 0.2091 0.052 Uiso 1 1 calc R . .
C2 C 0.3179(2) 0.1691(2) 0.1601(2) 0.0443(5) Uani 1 1 d . . .
H2 H 0.2911 0.1203 0.0737 0.053 Uiso 1 1 calc R . .
C3 C 0.6058(2) 0.4715(2) 0.2636(2) 0.0404(5) Uani 1 1 d . . .
C4 C 0.7047(3) 0.4305(3) 0.2727(2) 0.0467(6) Uani 1 1 d . . .
H4 H 0.7884 0.4858 0.2947 0.056 Uiso 1 1 calc R . .
C5 C 0.6789(3) 0.3073(3) 0.2492(2) 0.0501(6) Uani 1 1 d . . .
H5 H 0.7456 0.2804 0.2559 0.060 Uiso 1 1 calc R . .
C6 C 0.5545(3) 0.2233(2) 0.2155(2) 0.0471(6) Uani 1 1 d . . .
H6 H 0.5376 0.1405 0.1996 0.057 Uiso 1 1 calc R . .
C7 C 0.4558(2) 0.2637(2) 0.2056(2) 0.0400(5) Uani 1 1 d . . .
C8 C 0.4811(2) 0.3876(2) 0.2287(2) 0.0407(5) Uani 1 1 d . . .
H8 H 0.4143 0.4140 0.2207 0.049 Uiso 1 1 calc R . .
C11 C 0.8641(3) 0.7509(3) 0.3509(3) 0.0557(7) Uani 1 1 d . . .
C12 C 0.9590(3) 0.8306(3) 0.4586(3) 0.0647(8) Uani 1 1 d . . .
H12 H 1.0429 0.8794 0.4731 0.078 Uiso 1 1 calc R . .
C13 C 0.9086(3) 0.8259(3) 0.5423(3) 0.0568(7) Uani 1 1 d . . .
C14 C 0.8637(4) 0.7169(4) 0.2296(3) 0.0774(10) Uani 1 1 d . . .
H14A H 0.8336 0.6254 0.1793 0.116 Uiso 1 1 calc R . .
H14B H 0.9490 0.7565 0.2334 0.116 Uiso 1 1 calc R . .
H14C H 0.8084 0.7471 0.1982 0.116 Uiso 1 1 calc R . .
C15 C 0.9737(3) 0.9030(4) 0.6727(3) 0.0764(10) Uani 1 1 d . . .
H15A H 0.9115 0.9157 0.7105 0.115 Uiso 1 1 calc R . .
H15B H 1.0355 0.9849 0.6957 0.115 Uiso 1 1 calc R . .
H15C H 1.0159 0.8582 0.6960 0.115 Uiso 1 1 calc R . .
C21 C 0.4306(3) 0.6356(3) 0.2305(2) 0.0545(7) Uani 1 1 d . . .
C22 C 0.3515(3) 0.6715(3) 0.2899(3) 0.0571(7) Uani 1 1 d . . .
H22 H 0.2735 0.6722 0.2592 0.069 Uiso 1 1 calc R . .
C23 C 0.4095(3) 0.7069(3) 0.4055(2) 0.0492(6) Uani 1 1 d . . .
C24 C 0.4146(4) 0.5837(4) 0.1033(3) 0.0820(11) Uani 1 1 d . . .
H24A H 0.4328 0.5079 0.0725 0.123 Uiso 1 1 calc R . .
H24B H 0.4725 0.6472 0.0957 0.123 Uiso 1 1 calc R . .
H24C H 0.3283 0.5625 0.0599 0.123 Uiso 1 1 calc R . .
C25 C 0.3650(3) 0.7594(4) 0.5074(3) 0.0674(8) Uani 1 1 d . . .
H25A H 0.3788 0.7206 0.5525 0.101 Uiso 1 1 calc R . .
H25B H 0.2755 0.7407 0.4790 0.101 Uiso 1 1 calc R . .
H25C H 0.4121 0.8507 0.5566 0.101 Uiso 1 1 calc R . .
C31 C 0.2634(3) -0.0534(3) 0.1257(3) 0.0555(7) Uani 1 1 d . . .
C32 C 0.2570(3) -0.1009(3) 0.1974(3) 0.0614(8) Uani 1 1 d . . .
H32 H 0.2306 -0.1869 0.1742 0.074 Uiso 1 1 calc R . .
C33 C 0.2973(3) 0.0034(3) 0.3118(3) 0.0541(6) Uani 1 1 d . . .
C34 C 0.2391(4) -0.1207(4) -0.0041(3) 0.0877(12) Uani 1 1 d . . .
H34A H 0.2086 -0.2117 -0.0370 0.131 Uiso 1 1 calc R . .
H34B H 0.3171 -0.0920 -0.0175 0.131 Uiso 1 1 calc R . .
H34C H 0.1759 -0.1015 -0.0411 0.131 Uiso 1 1 calc R . .
C35 C 0.3070(4) -0.0002(3) 0.4214(3) 0.0740(10) Uani 1 1 d . . .
H35A H 0.3919 0.0094 0.4563 0.111 Uiso 1 1 calc R . .
H35B H 0.2463 -0.0810 0.4021 0.111 Uiso 1 1 calc R . .
H35C H 0.2891 0.0685 0.4763 0.111 Uiso 1 1 calc R . .
C41 C 0.1462(3) 0.2466(4) 0.1196(3) 0.0605(8) Uani 1 1 d . . .
C42 C 0.1010(3) 0.3287(4) 0.1906(3) 0.0638(8) Uani 1 1 d . . .
H42 H 0.0420 0.3577 0.1674 0.077 Uiso 1 1 calc R . .
C43 C 0.1606(3) 0.3610(3) 0.3054(3) 0.0535(6) Uani 1 1 d . . .
C44 C 0.1133(5) 0.1761(6) -0.0124(3) 0.0977(15) Uani 1 1 d . . .
H44A H 0.1855 0.2095 -0.0310 0.147 Uiso 1 1 calc R . .
H44B H 0.0417 0.1877 -0.0475 0.147 Uiso 1 1 calc R . .
H44C H 0.0916 0.0862 -0.0430 0.147 Uiso 1 1 calc R . .
C45 C 0.1394(4) 0.4427(4) 0.4151(3) 0.0768(10) Uani 1 1 d . . .
H45A H 0.0780 0.3893 0.4299 0.115 Uiso 1 1 calc R . .
H45B H 0.1078 0.5014 0.4058 0.115 Uiso 1 1 calc R . .
H45C H 0.2187 0.4902 0.4804 0.115 Uiso 1 1 calc R . .
N11 N 0.7851(2) 0.7437(2) 0.48933(19) 0.0474(5) Uani 1 1 d . . .
N12 N 0.7585(2) 0.7004(2) 0.37170(19) 0.0454(5) Uani 1 1 d . . .
N21 N 0.5199(2) 0.6920(2) 0.41773(18) 0.0429(4) Uani 1 1 d . . .
N22 N 0.5333(2) 0.6504(2) 0.30975(17) 0.0430(5) Uani 1 1 d . . .
N31 N 0.3269(2) 0.1129(2) 0.31195(19) 0.0471(5) Uani 1 1 d . . .
N32 N 0.3041(2) 0.0760(2) 0.19589(18) 0.0465(5) Uani 1 1 d . . .
N41 N 0.2403(2) 0.3024(2) 0.30541(17) 0.0435(5) Uani 1 1 d . . .
N42 N 0.2297(2) 0.2309(2) 0.18999(18) 0.0450(5) Uani 1 1 d . . .
Cl1A Cl 0.0068(16) 0.5103(13) 0.0208(14) 0.079(2) Uani 0.25 1 d PD A -1
O11A O -0.1090(13) 0.4976(19) -0.0345(13) 0.118(2) Uiso 0.25 1 d PD A -1
O12A O 0.1123(14) 0.5787(15) 0.0089(15) 0.118(2) Uiso 0.25 1 d PD A -1
O13A O 0.0174(19) 0.3899(13) -0.0149(15) 0.118(2) Uiso 0.25 1 d PD A -1
O14A O 0.0320(15) 0.5609(15) 0.1413(10) 0.118(2) Uiso 0.25 1 d PD A -1
Cl1B Cl -0.0087(16) 0.4762(14) -0.0007(14) 0.079(2) Uani 0.25 1 d PD B -2
O11B O 0.0431(13) 0.6087(11) 0.0562(12) 0.0913(18) Uiso 0.25 1 d PD B -2
O12B O -0.0880(11) 0.4407(12) 0.0568(11) 0.0913(18) Uiso 0.25 1 d PD B -2
O13B O -0.0703(12) 0.4060(13) -0.1192(9) 0.0913(18) Uiso 0.25 1 d PD B -2
O14B O 0.0837(12) 0.4278(14) 0.0107(12) 0.0913(18) Uiso 0.25 1 d PD B -2
Cl2A Cl 0.6554(12) 0.9473(11) 0.2186(10) 0.0752(12) Uani 0.368(4) 1 d PD C 3
O21A O 0.5346(7) 0.9393(8) 0.2167(8) 0.077(2) Uiso 0.368(4) 1 d PD C 3
O22A O 0.7164(14) 0.9329(13) 0.3061(11) 0.135(5) Uiso 0.368(4) 1 d PD C 3
O23A O 0.7337(8) 1.0789(8) 0.2683(8) 0.092(3) Uiso 0.368(4) 1 d PD C 3
O24A O 0.6752(13) 0.8767(13) 0.1159(10) 0.136(4) Uiso 0.368(4) 1 d PD C 3
Cl2B Cl 0.6476(15) 0.9398(14) 0.2006(12) 0.0752(12) Uani 0.235(7) 1 d PD D 4
O21B O 0.7275(15) 1.0479(15) 0.2166(18) 0.114(4) Uiso 0.235(7) 1 d PD D 4
O22B O 0.5610(16) 0.9368(17) 0.2546(15) 0.114(4) Uiso 0.235(7) 1 d PD D 4
O23B O 0.5855(15) 0.8727(15) 0.0752(10) 0.114(4) Uiso 0.235(7) 1 d PD D 4
O24B O 0.7024(14) 0.8546(15) 0.2037(16) 0.114(4) Uiso 0.235(7) 1 d PD D 4
Cl2C Cl 0.6378(10) 0.9108(8) 0.1776(8) 0.0752(12) Uani 0.397(7) 1 d PD E 5
O21C O 0.7103(9) 0.9956(10) 0.1543(10) 0.115(2) Uiso 0.397(7) 1 d PD E 5
O22C O 0.5176(9) 0.9088(10) 0.1577(11) 0.115(2) Uiso 0.397(7) 1 d PD E 5
O23C O 0.6253(10) 0.7912(9) 0.0857(8) 0.115(2) Uiso 0.397(7) 1 d PD E 5
O24C O 0.6916(12) 0.9005(13) 0.2702(11) 0.115(2) Uiso 0.397(7) 1 d PD E 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'
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'
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'
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 102.82(9) . 2_666
N11 Co1 N21 86.34(9) . .
N31 Co1 N21 97.92(9) 2_666 .
N11 Co1 N41 97.51(9) . 2_666
N31 Co1 N41 87.20(9) 2_666 2_666
N21 Co1 N41 172.80(8) . 2_666
N11 Co1 Cl1 126.04(6) . .
N31 Co1 Cl1 131.14(7) 2_666 .
N21 Co1 Cl1 86.81(6) . .
N41 Co1 Cl1 86.01(6) 2_666 .
Co1 Cl1 Co1 180.0 2_666 .
N22 C1 N12 111.2(2) . .
N22 C1 C3 113.1(2) . .
N12 C1 C3 113.2(2) . .
N22 C1 H1 106.2 . .
N12 C1 H1 106.2 . .
C3 C1 H1 106.2 . .
N32 C2 N42 109.9(2) . .
N32 C2 C7 113.3(2) . .
N42 C2 C7 113.5(2) . .
N32 C2 H2 106.5 . .
N42 C2 H2 106.5 . .
C7 C2 H2 106.5 . .
C8 C3 C4 119.6(2) . .
C8 C3 C1 120.3(2) . .
C4 C3 C1 120.0(2) . .
C5 C4 C3 120.0(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.7(2) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C7 C6 C5 119.5(2) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C8 120.2(2) . .
C6 C7 C2 119.8(2) . .
C8 C7 C2 119.9(2) . .
C3 C8 C7 120.1(2) . .
C3 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
N12 C11 C12 105.8(3) . .
N12 C11 C14 122.7(3) . .
C12 C11 C14 131.5(3) . .
C11 C12 C13 107.9(3) . .
C11 C12 H12 126.0 . .
C13 C12 H12 126.0 . .
N11 C13 C12 109.7(3) . .
N11 C13 C15 122.9(3) . .
C12 C13 C15 127.3(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 106.5(2) . .
C22 C21 C24 130.3(3) . .
N22 C21 C24 123.2(3) . .
C21 C22 C23 106.9(3) . .
C21 C22 H22 126.5 . .
C23 C22 H22 126.5 . .
N21 C23 C22 110.2(3) . .
N21 C23 C25 121.4(3) . .
C22 C23 C25 128.4(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 . .
N32 C31 C32 106.7(3) . .
N32 C31 C34 123.0(3) . .
C32 C31 C34 130.2(3) . .
C31 C32 C33 106.9(3) . .
C31 C32 H32 126.5 . .
C33 C32 H32 126.5 . .
N31 C33 C32 110.2(3) . .
N31 C33 C35 122.9(3) . .
C32 C33 C35 126.9(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 106.9(3) . .
N42 C41 C44 122.2(3) . .
C42 C41 C44 130.8(3) . .
C41 C42 C43 106.5(3) . .
C41 C42 H42 126.7 . .
C43 C42 H42 126.7 . .
N41 C43 C42 110.0(3) . .
N41 C43 C45 121.8(3) . .
C42 C43 C45 128.1(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 105.3(2) . .
C13 N11 Co1 130.7(2) . .
N12 N11 Co1 123.17(16) . .
C11 N12 N11 111.2(2) . .
C11 N12 C1 126.8(2) . .
N11 N12 C1 121.8(2) . .
C23 N21 N22 105.4(2) . .
C23 N21 Co1 131.32(18) . .
N22 N21 Co1 123.06(16) . .
C21 N22 N21 111.0(2) . .
C21 N22 C1 126.7(2) . .
N21 N22 C1 121.2(2) . .
C33 N31 N32 105.2(2) . .
C33 N31 Co1 130.14(19) . 2_666
N32 N31 Co1 122.76(16) . 2_666
C31 N32 N31 110.9(2) . .
C31 N32 C2 127.8(2) . .
N31 N32 C2 121.19(19) . .
C43 N41 N42 105.6(2) . .
C43 N41 Co1 132.20(18) . 2_666
N42 N41 Co1 121.94(16) . 2_666
C41 N42 N41 110.9(2) . .
C41 N42 C2 128.2(2) . .
N41 N42 C2 120.0(2) . .
O11A Cl1A O12A 118.5(13) . .
O11A Cl1A O14A 112.4(14) . .
O12A Cl1A O14A 107.1(12) . .
O11A Cl1A O13A 113.0(12) . .
O12A Cl1A O13A 103.1(13) . .
O14A Cl1A O13A 100.9(12) . .
O13B Cl1B O11B 118.6(13) . .
O13B Cl1B O14B 101.9(12) . .
O11B Cl1B O14B 112.2(13) . .
O13B Cl1B O12B 110.6(13) . .
O11B Cl1B O12B 108.4(12) . .
O14B Cl1B O12B 104.0(12) . .
O21A Cl2A O24A 120.0(11) . .
O21A Cl2A O22A 111.8(11) . .
O24A Cl2A O22A 110.1(11) . .
O21A Cl2A O23A 107.3(9) . .
O24A Cl2A O23A 107.6(10) . .
O22A Cl2A O23A 97.5(9) . .
O21B Cl2B O22B 123.1(13) . .
O21B Cl2B O24B 115.7(13) . .
O22B Cl2B O24B 107.3(13) . .
O21B Cl2B O23B 98.5(12) . .
O22B Cl2B O23B 110.6(13) . .
O24B Cl2B O23B 98.3(11) . .
O22C Cl2C O21C 109.1(9) . .
O22C Cl2C O24C 119.0(10) . .
O21C Cl2C O24C 120.1(10) . .
O22C Cl2C O23C 105.2(8) . .
O21C Cl2C O23C 102.6(8) . .
O24C Cl2C O23C 97.2(9) . .
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(2) .
Co1 N31 2.053(2) 2_666
Co1 N21 2.103(2) .
Co1 N41 2.119(2) 2_666
Co1 Cl1 2.3786(3) .
Cl1 Co1 2.3786(3) 2_666
C1 N22 1.451(3) .
C1 N12 1.456(3) .
C1 C3 1.529(3) .
C1 H1 0.9800 .
C2 N32 1.453(3) .
C2 N42 1.453(3) .
C2 C7 1.525(3) .
C2 H2 0.9800 .
C3 C8 1.386(3) .
C3 C4 1.388(4) .
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 C6 1.387(4) .
C5 H5 0.9300 .
C6 C7 1.380(4) .
C6 H6 0.9300 .
C7 C8 1.393(3) .
C8 H8 0.9300 .
C11 N12 1.359(4) .
C11 C12 1.364(5) .
C11 C14 1.495(4) .
C12 C13 1.379(5) .
C12 H12 0.9300 .
C13 N11 1.345(3) .
C13 C15 1.487(4) .
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(4) .
C21 N22 1.359(3) .
C21 C24 1.493(4) .
C22 C23 1.389(4) .
C22 H22 0.9300 .
C23 N21 1.334(3) .
C23 C25 1.488(4) .
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 N32 1.357(3) .
C31 C32 1.358(5) .
C31 C34 1.495(4) .
C32 C33 1.389(4) .
C32 H32 0.9300 .
C33 N31 1.340(3) .
C33 C35 1.492(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 1.354(4) .
C41 C42 1.359(5) .
C41 C44 1.507(5) .
C42 C43 1.397(4) .
C42 H42 0.9300 .
C43 N41 1.332(4) .
C43 C45 1.486(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 1.370(3) .
N21 N22 1.365(3) .
N31 N32 1.371(3) .
N31 Co1 2.053(2) 2_666
N41 N42 1.367(3) .
N41 Co1 2.119(2) 2_666
Cl1A O11A 1.342(15) .
Cl1A O12A 1.378(16) .
Cl1A O14A 1.393(16) .
Cl1A O13A 1.430(15) .
Cl1B O13B 1.356(16) .
Cl1B O11B 1.383(14) .
Cl1B O14B 1.388(16) .
Cl1B O12B 1.414(17) .
Cl2A O21A 1.368(12) .
Cl2A O24A 1.372(12) .
Cl2A O22A 1.382(14) .
Cl2A O23A 1.424(12) .
Cl2B O21B 1.331(15) .
Cl2B O22B 1.342(15) .
Cl2B O24B 1.406(15) .
Cl2B O23B 1.435(15) .
Cl2C O22C 1.360(12) .
Cl2C O21C 1.372(12) .
Cl2C O24C 1.377(12) .
Cl2C O23C 1.409(10) .
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 C8 23.2(3) . .
N12 C1 C3 C8 150.9(2) . .
N22 C1 C3 C4 -160.9(2) . .
N12 C1 C3 C4 -33.3(3) . .
C8 C3 C4 C5 -1.2(4) . .
C1 C3 C4 C5 -177.1(2) . .
C3 C4 C5 C6 0.5(4) . .
C4 C5 C6 C7 -0.1(4) . .
C5 C6 C7 C8 0.4(4) . .
C5 C6 C7 C2 175.6(2) . .
N32 C2 C7 C6 34.7(3) . .
N42 C2 C7 C6 160.9(2) . .
N32 C2 C7 C8 -150.1(2) . .
N42 C2 C7 C8 -23.9(3) . .
C4 C3 C8 C7 1.5(4) . .
C1 C3 C8 C7 177.4(2) . .
C6 C7 C8 C3 -1.1(4) . .
C2 C7 C8 C3 -176.3(2) . .
N12 C11 C12 C13 0.3(4) . .
C14 C11 C12 C13 -179.2(4) . .
C11 C12 C13 N11 1.1(4) . .
C11 C12 C13 C15 -175.7(3) . .
N22 C21 C22 C23 -0.3(3) . .
C24 C21 C22 C23 177.1(4) . .
C21 C22 C23 N21 -0.9(4) . .
C21 C22 C23 C25 176.9(3) . .
N32 C31 C32 C33 -1.2(3) . .
C34 C31 C32 C33 175.9(4) . .
C31 C32 C33 N31 0.6(4) . .
C31 C32 C33 C35 -179.9(3) . .
N42 C41 C42 C43 0.0(4) . .
C44 C41 C42 C43 177.4(4) . .
C41 C42 C43 N41 0.7(4) . .
C41 C42 C43 C45 -176.6(4) . .
C12 C13 N11 N12 -1.9(3) . .
C15 C13 N11 N12 175.1(3) . .
C12 C13 N11 Co1 -171.4(2) . .
C15 C13 N11 Co1 5.5(5) . .
N31 Co1 N11 C13 44.0(3) 2_666 .
N21 Co1 N11 C13 141.3(3) . .
N41 Co1 N11 C13 -44.9(3) 2_666 .
Cl1 Co1 N11 C13 -135.4(2) . .
N31 Co1 N11 N12 -124.0(2) 2_666 .
N21 Co1 N11 N12 -26.7(2) . .
N41 Co1 N11 N12 147.2(2) 2_666 .
Cl1 Co1 N11 N12 56.7(2) . .
C12 C11 N12 N11 -1.5(3) . .
C14 C11 N12 N11 178.0(3) . .
C12 C11 N12 C1 -177.3(3) . .
C14 C11 N12 C1 2.2(5) . .
C13 N11 N12 C11 2.1(3) . .
Co1 N11 N12 C11 172.65(19) . .
C13 N11 N12 C1 178.2(2) . .
Co1 N11 N12 C1 -11.2(3) . .
N22 C1 N12 C11 -126.1(3) . .
C3 C1 N12 C11 105.2(3) . .
N22 C1 N12 N11 58.4(3) . .
C3 C1 N12 N11 -70.2(3) . .
C22 C23 N21 N22 1.7(3) . .
C25 C23 N21 N22 -176.2(3) . .
C22 C23 N21 Co1 -172.4(2) . .
C25 C23 N21 Co1 9.7(4) . .
N11 Co1 N21 C23 -156.2(2) . .
N31 Co1 N21 C23 -53.8(2) 2_666 .
Cl1 Co1 N21 C23 77.4(2) . .
N11 Co1 N21 N22 30.58(19) . .
N31 Co1 N21 N22 133.03(18) 2_666 .
Cl1 Co1 N21 N22 -95.86(18) . .
C22 C21 N22 N21 1.4(3) . .
C24 C21 N22 N21 -176.2(3) . .
C22 C21 N22 C1 169.6(3) . .
C24 C21 N22 C1 -8.0(5) . .
C23 N21 N22 C21 -2.0(3) . .
Co1 N21 N22 C21 172.76(18) . .
C23 N21 N22 C1 -170.9(2) . .
Co1 N21 N22 C1 3.8(3) . .
N12 C1 N22 C21 139.6(3) . .
C3 C1 N22 C21 -91.7(3) . .
N12 C1 N22 N21 -53.3(3) . .
C3 C1 N22 N21 75.3(3) . .
C32 C33 N31 N32 0.2(3) . .
C35 C33 N31 N32 -179.3(3) . .
C32 C33 N31 Co1 164.5(2) . 2_666
C35 C33 N31 Co1 -14.9(5) . 2_666
C32 C31 N32 N31 1.4(3) . .
C34 C31 N32 N31 -175.9(3) . .
C32 C31 N32 C2 -175.5(3) . .
C34 C31 N32 C2 7.2(5) . .
C33 N31 N32 C31 -1.0(3) . .
Co1 N31 N32 C31 -166.77(19) 2_666 .
C33 N31 N32 C2 176.1(2) . .
Co1 N31 N32 C2 10.3(3) 2_666 .
N42 C2 N32 C31 115.6(3) . .
C7 C2 N32 C31 -116.3(3) . .
N42 C2 N32 N31 -61.0(3) . .
C7 C2 N32 N31 67.1(3) . .
C42 C43 N41 N42 -1.0(3) . .
C45 C43 N41 N42 176.5(3) . .
C42 C43 N41 Co1 -175.1(2) . 2_666
C45 C43 N41 Co1 2.4(5) . 2_666
C42 C41 N42 N41 -0.6(4) . .
C44 C41 N42 N41 -178.3(4) . .
C42 C41 N42 C2 -169.5(3) . .
C44 C41 N42 C2 12.9(5) . .
C43 N41 N42 C41 1.0(3) . .
Co1 N41 N42 C41 175.8(2) 2_666 .
C43 N41 N42 C2 170.9(2) . .
Co1 N41 N42 C2 -14.3(3) 2_666 .
N32 C2 N42 C41 -129.7(3) . .
C7 C2 N42 C41 102.3(3) . .
N32 C2 N42 N41 62.4(3) . .
C7 C2 N42 N41 -65.7(3) . .
