#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/39/4343991.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_4343991
loop_
_publ_author_name
'Kumar, Sushil'
'Mandon, Dominique'
_publ_section_title
;
 Versatile Coordination Mode of a New Pyridine-Based Ditopic Ligand with
 Transition Metals: From Regular Pyridine to Alkyne and Alkenyl Bindings
 and Indolizinium Formation.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7481
_journal_page_last               7491
_journal_paper_doi               10.1021/acs.inorgchem.5b01096
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
;
        2(C38 H32 Cl4 Co2 N6), C H2 Cl2
;
_chemical_formula_sum            'C77 H66 Cl10 Co4 N12'
_chemical_formula_weight         1749.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2015-05-04T15:56:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                114.033(2)
_cell_angle_beta                 104.092(2)
_cell_angle_gamma                103.262(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4848(3)
_cell_length_b                   14.0632(4)
_cell_length_c                   14.6640(3)
_cell_measurement_reflns_used    12952
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.635
_cell_measurement_theta_min      3.74
_cell_volume                     1948.36(11)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0064812
_diffrn_orient_matrix_UB_12      0.0180538
_diffrn_orient_matrix_UB_13      0.050622
_diffrn_orient_matrix_UB_21      0.0153164
_diffrn_orient_matrix_UB_22      -0.0447191
_diffrn_orient_matrix_UB_23      0.0036758
_diffrn_orient_matrix_UB_31      0.0665196
_diffrn_orient_matrix_UB_32      0.0347919
_diffrn_orient_matrix_UB_33      0.0264435
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28002
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  0.8447
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             890
_exptl_crystal_recrystallization_method
;
from solution in dichloromethane at room temperature,
by slow diffusion of diethylether
;
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.7770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                6517
_reflns_number_total             7948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01096_si_003.cif
_cod_data_source_block           sk-9g
_cod_depositor_comments
'Adding full bibliography for 4343989--4343994.cif.'
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4343991
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
C1 C 0.3987(2) -0.04336(18) 0.27237(18) 0.0225(5) Uani 1 1 d .
C2 C 0.5053(2) -0.08391(18) 0.31414(18) 0.0226(5) Uani 1 1 d .
H2A H 0.4948 -0.0937 0.3752 0.027 Uiso 1 1 calc R
H2B H 0.4921 -0.1581 0.2558 0.027 Uiso 1 1 calc R
C3 C 0.6411(2) -0.00530(18) 0.35060(19) 0.0226(5) Uani 1 1 d .
C4 C 0.7104(2) 0.07499(19) 0.4579(2) 0.0287(5) Uani 1 1 d .
H4 H 0.6729 0.0796 0.5098 0.034 Uiso 1 1 calc R
C5 C 0.8339(2) 0.1485(2) 0.4898(2) 0.0348(6) Uani 1 1 d .
H5 H 0.8821 0.2032 0.5635 0.042 Uiso 1 1 calc R
C6 C 0.8860(3) 0.1413(2) 0.4129(2) 0.0378(6) Uani 1 1 d .
H6 H 0.97 0.1918 0.4323 0.045 Uiso 1 1 calc R
C7 C 0.8138(2) 0.0595(2) 0.3076(2) 0.0369(6) Uani 1 1 d .
H7 H 0.8499 0.0541 0.2548 0.044 Uiso 1 1 calc R
C8 C 0.3924(2) -0.04528(19) 0.16353(18) 0.0258(5) Uani 1 1 d .
H8A H 0.3372 -0.0045 0.1485 0.031 Uiso 1 1 calc R
H8B H 0.4803 -0.0057 0.171 0.031 Uiso 1 1 calc R
C9 C 0.3392(2) -0.1625(2) 0.07011(19) 0.0271(5) Uani 1 1 d .
C10 C 0.2085(3) -0.2153(2) 0.0055(2) 0.0371(6) Uani 1 1 d .
H10 H 0.1526 -0.175 0.0161 0.045 Uiso 1 1 calc R
C11 C 0.1595(3) -0.3255(3) -0.0738(2) 0.0438(7) Uani 1 1 d .
H11 H 0.0701 -0.3619 -0.1181 0.053 Uiso 1 1 calc R
C12 C 0.2419(3) -0.3824(2) -0.0882(2) 0.0424(7) Uani 1 1 d .
H12 H 0.2101 -0.4592 -0.1414 0.051 Uiso 1 1 calc R
C13 C 0.3711(3) -0.3262(2) -0.0241(2) 0.0363(6) Uani 1 1 d .
H13 H 0.4281 -0.3655 -0.0346 0.044 Uiso 1 1 calc R
C14 C 0.2657(2) -0.11947(19) 0.25378(18) 0.0247(5) Uani 1 1 d .
C15 C 0.1650(2) -0.0814(2) 0.2558(2) 0.0393(7) Uani 1 1 d .
H15 H 0.1791 -0.0049 0.2775 0.047 Uiso 1 1 calc R
C16 C 0.0425(3) -0.1578(3) 0.2252(3) 0.0495(8) Uani 1 1 d .
H16 H -0.0291 -0.1347 0.224 0.059 Uiso 1 1 calc R
C17 C 0.0272(3) -0.2669(3) 0.1969(2) 0.0439(7) Uani 1 1 d .
H17 H -0.0554 -0.3211 0.1748 0.053 Uiso 1 1 calc R
C18 C 0.1335(3) -0.2963(2) 0.2013(2) 0.0415(7) Uani 1 1 d .
H18 H 0.1226 -0.3714 0.1841 0.05 Uiso 1 1 calc R
C19 C 0.4283(2) 0.07257(19) 0.35364(18) 0.0233(5) Uani 1 1 d .
C20 C 0.4527(2) 0.16644(18) 0.42035(18) 0.0220(5) Uani 1 1 d .
C21 C 0.4868(2) 0.28282(18) 0.50395(18) 0.0216(5) Uani 1 1 d .
C22 C 0.5106(2) 0.36281(19) 0.45600(19) 0.0238(5) Uani 1 1 d .
H22A H 0.4265 0.353 0.4077 0.029 Uiso 1 1 calc R
H22B H 0.5503 0.4414 0.5155 0.029 Uiso 1 1 calc R
C23 C 0.5970(2) 0.34198(19) 0.39375(19) 0.0241(5) Uani 1 1 d .
C24 C 0.5467(2) 0.2697(2) 0.28360(19) 0.0285(5) Uani 1 1 d .
H24 H 0.4557 0.2372 0.245 0.034 Uiso 1 1 calc R
C25 C 0.6279(3) 0.2444(2) 0.2292(2) 0.0327(6) Uani 1 1 d .
H25 H 0.5937 0.1945 0.1536 0.039 Uiso 1 1 calc R
C26 C 0.7598(3) 0.2932(2) 0.2872(2) 0.0324(6) Uani 1 1 d .
H26 H 0.8182 0.2764 0.2527 0.039 Uiso 1 1 calc R
C27 C 0.8046(2) 0.3663(2) 0.3957(2) 0.0288(5) Uani 1 1 d .
H27 H 0.8954 0.401 0.4349 0.035 Uiso 1 1 calc R
C28 C 0.6103(2) 0.31104(18) 0.59968(18) 0.0218(5) Uani 1 1 d .
H28A H 0.5955 0.2497 0.6176 0.026 Uiso 1 1 calc R
H28B H 0.6839 0.3139 0.5758 0.026 Uiso 1 1 calc R
C29 C 0.6462(2) 0.42002(18) 0.69982(18) 0.0228(5) Uani 1 1 d .
C30 C 0.6034(3) 0.4238(2) 0.7817(2) 0.0308(5) Uani 1 1 d .
H30 H 0.5526 0.3565 0.776 0.037 Uiso 1 1 calc R
C31 C 0.6350(3) 0.5254(2) 0.8710(2) 0.0407(7) Uani 1 1 d .
H31 H 0.6074 0.5289 0.9279 0.049 Uiso 1 1 calc R
C32 C 0.7076(3) 0.6227(2) 0.8767(2) 0.0427(7) Uani 1 1 d .
H32 H 0.7287 0.6941 0.9365 0.051 Uiso 1 1 calc R
C33 C 0.7483(3) 0.6135(2) 0.7942(2) 0.0387(6) Uani 1 1 d .
H33 H 0.7985 0.68 0.7982 0.046 Uiso 1 1 calc R
C34 C 0.3782(2) 0.29288(19) 0.54701(18) 0.0235(5) Uani 1 1 d .
C35 C 0.2981(2) 0.2027(2) 0.5463(2) 0.0300(5) Uani 1 1 d .
H35 H 0.3031 0.1309 0.5126 0.036 Uiso 1 1 calc R
C36 C 0.2108(3) 0.2187(2) 0.5953(2) 0.0363(6) Uani 1 1 d .
H36 H 0.1556 0.1584 0.5973 0.044 Uiso 1 1 calc R
C37 C 0.2050(3) 0.3238(3) 0.6415(2) 0.0382(6) Uani 1 1 d .
H37 H 0.1455 0.3374 0.6757 0.046 Uiso 1 1 calc R
C38 C 0.2864(3) 0.4083(2) 0.6372(2) 0.0364(6) Uani 1 1 d .
H38 H 0.2805 0.4801 0.6681 0.044 Uiso 1 1 calc R
N1 N 0.69335(19) -0.01388(16) 0.27580(16) 0.0267(4) Uani 1 1 d .
N2 N 0.42053(19) -0.21723(16) 0.05316(16) 0.0280(4) Uani 1 1 d .
N3 N 0.2521(2) -0.22497(17) 0.22854(17) 0.0312(5) Uani 1 1 d .
N4 N 0.72637(18) 0.39170(16) 0.44966(16) 0.0243(4) Uani 1 1 d .
N5 N 0.72047(19) 0.51437(16) 0.70753(16) 0.0263(4) Uani 1 1 d .
N6 N 0.3745(2) 0.39558(17) 0.59166(17) 0.0309(5) Uani 1 1 d .
Cl1 Cl 0.67979(7) -0.27837(6) 0.13547(6) 0.04693(19) Uani 1 1 d .
Cl2 Cl 0.67686(8) -0.07585(8) 0.02009(7) 0.0659(3) Uani 1 1 d .
Cl3 Cl 0.89365(7) 0.68571(5) 0.64022(6) 0.04034(17) Uani 1 1 d .
Cl4 Cl 0.97464(6) 0.45049(5) 0.66494(5) 0.03285(15) Uani 1 1 d .
Co1 Co 0.61718(3) -0.14413(3) 0.12140(3) 0.03025(11) Uani 1 1 d .
Co2 Co 0.82088(3) 0.51030(3) 0.60920(3) 0.02467(10) Uani 1 1 d .
C39 C -0.0059(10) 0.0340(7) -0.0008(8) 0.086(3) Uani 0.5 1 d PD
Cl5 Cl -0.0444(3) -0.08687(17) -0.12268(19) 0.0796(6) Uani 0.5 1 d PD
Cl6 Cl 0.0707(4) 0.0262(5) 0.1098(3) 0.1493(18) Uani 0.5 1 d PD
H39A H 0.056(8) 0.094(5) -0.004(3) 0.224 Uiso 0.5 1 d PD
H39B H -0.092(4) 0.036(8) 0.001(3) 0.224 Uiso 0.5 1 d PD
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 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.075
0 1 -1 0.075
0 0 1 0.08
0 0 -1 0.11
-1 1 0 0.15
1 -1 0 0.15
1 0 0 0.25
-1 0 0 0.3
3 -5 2 0.13
3 -2 -2 0.175
0 -1 2 0.085
1 -1 -1 0.17
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
C19 C1 C14 109.85(18) . .
C19 C1 C2 108.63(18) . .
C14 C1 C2 109.80(18) . .
C19 C1 C8 108.08(18) . .
C14 C1 C8 108.10(18) . .
C2 C1 C8 112.34(18) . .
C3 C2 C1 114.02(18) . .
C3 C2 H2A 108.7 . .
C1 C2 H2A 108.7 . .
C3 C2 H2B 108.7 . .
C1 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
N1 C3 C4 120.7(2) . .
N1 C3 C2 118.4(2) . .
C4 C3 C2 120.9(2) . .
C5 C4 C3 120.3(2) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C6 C5 C4 119.0(2) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C7 C6 C5 118.5(2) . .
C7 C6 H6 120.8 . .
C5 C6 H6 120.8 . .
N1 C7 C6 123.0(2) . .
N1 C7 H7 118.5 . .
C6 C7 H7 118.5 . .
C9 C8 C1 112.34(19) . .
C9 C8 H8A 109.1 . .
C1 C8 H8A 109.1 . .
C9 C8 H8B 109.1 . .
C1 C8 H8B 109.1 . .
H8A C8 H8B 107.9 . .
N2 C9 C10 120.5(2) . .
N2 C9 C8 118.4(2) . .
C10 C9 C8 121.1(2) . .
C11 C10 C9 120.4(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 119.0(3) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C11 C12 C13 118.8(2) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
N2 C13 C12 122.7(2) . .
N2 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
N3 C14 C15 122.9(2) . .
N3 C14 C1 115.9(2) . .
C15 C14 C1 121.0(2) . .
C14 C15 C16 118.6(3) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C17 C16 C15 118.8(3) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C18 C17 C16 118.7(3) . .
C18 C17 H17 120.7 . .
C16 C17 H17 120.7 . .
N3 C18 C17 123.8(3) . .
N3 C18 H18 118.1 . .
C17 C18 H18 118.1 . .
C20 C19 C1 179.4(3) . .
C19 C20 C21 178.4(2) . .
C20 C21 C34 110.47(18) . .
C20 C21 C22 109.70(19) . .
C34 C21 C22 109.91(18) . .
C20 C21 C28 106.78(17) . .
C34 C21 C28 107.71(18) . .
C22 C21 C28 112.21(18) . .
C23 C22 C21 112.87(18) . .
C23 C22 H22A 109 . .
C21 C22 H22A 109 . .
C23 C22 H22B 109 . .
C21 C22 H22B 109 . .
H22A C22 H22B 107.8 . .
N4 C23 C24 120.6(2) . .
N4 C23 C22 117.9(2) . .
C24 C23 C22 121.4(2) . .
C23 C24 C25 120.5(2) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C26 C25 C24 118.5(2) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
C27 C26 C25 118.6(2) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
N4 C27 C26 123.4(2) . .
N4 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
C29 C28 C21 113.99(18) . .
C29 C28 H28A 108.8 . .
C21 C28 H28A 108.8 . .
C29 C28 H28B 108.8 . .
C21 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
N5 C29 C30 120.9(2) . .
N5 C29 C28 117.9(2) . .
C30 C29 C28 121.2(2) . .
C31 C30 C29 119.8(2) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C32 119.1(2) . .
C30 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C33 C32 C31 118.4(2) . .
C33 C32 H32 120.8 . .
C31 C32 H32 120.8 . .
N5 C33 C32 123.1(2) . .
N5 C33 H33 118.5 . .
C32 C33 H33 118.5 . .
N6 C34 C35 123.4(2) . .
N6 C34 C21 115.4(2) . .
C35 C34 C21 121.0(2) . .
C36 C35 C34 118.9(2) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C35 C36 C37 118.7(3) . .
C35 C36 H36 120.7 . .
C37 C36 H36 120.7 . .
C38 C37 C36 118.8(2) . .
C38 C37 H37 120.6 . .
C36 C37 H37 120.6 . .
N6 C38 C37 123.7(2) . .
N6 C38 H38 118.1 . .
C37 C38 H38 118.1 . .
C3 N1 C7 118.6(2) . .
C3 N1 Co1 124.84(15) . .
C7 N1 Co1 115.89(17) . .
C9 N2 C13 118.6(2) . .
C9 N2 Co1 125.01(16) . .
C13 N2 Co1 115.86(17) . .
C14 N3 C18 117.2(2) . .
C27 N4 C23 118.2(2) . .
C27 N4 Co2 114.64(16) . .
C23 N4 Co2 127.03(16) . .
C29 N5 C33 118.7(2) . .
C29 N5 Co2 121.87(15) . .
C33 N5 Co2 118.26(17) . .
C34 N6 C38 116.5(2) . .
N2 Co1 N1 115.88(8) . .
N2 Co1 Cl2 106.25(6) . .
N1 Co1 Cl2 106.94(6) . .
N2 Co1 Cl1 103.88(6) . .
N1 Co1 Cl1 104.45(6) . .
Cl2 Co1 Cl1 119.98(4) . .
N5 Co2 N4 116.78(8) . .
N5 Co2 Cl3 104.64(6) . .
N4 Co2 Cl3 114.62(6) . .
N5 Co2 Cl4 103.45(6) . .
N4 Co2 Cl4 102.38(6) . .
Cl3 Co2 Cl4 114.80(3) . .
C39 C39 Cl6 91.0(11) 2 2
C39 C39 Cl5 84.5(11) 2 2
Cl6 C39 Cl5 168.8(10) 2 2
C39 C39 Cl6 52.9(9) 2 .
Cl6 C39 Cl6 143.9(6) 2 .
Cl5 C39 Cl6 32.9(2) 2 .
C39 C39 Cl5 60.8(9) 2 .
Cl6 C39 Cl5 31.8(2) 2 .
Cl5 C39 Cl5 145.2(6) 2 .
Cl6 C39 Cl5 113.0(4) . .
C39 C39 H39A 128(7) 2 .
Cl6 C39 H39A 94(2) 2 .
Cl5 C39 H39A 97(2) 2 .
Cl6 C39 H39A 108(4) . .
Cl5 C39 H39A 104(4) . .
C39 C39 H39B 111(7) 2 .
Cl6 C39 H39B 84(2) 2 .
Cl5 C39 H39B 88(2) 2 .
Cl6 C39 H39B 107(4) . .
Cl5 C39 H39B 104(4) . .
H39A C39 H39B 121(10) . .
Cl6 Cl5 C39 83.6(4) 2 2
Cl6 Cl5 C39 50.3(3) 2 .
C39 Cl5 C39 34.8(6) 2 .
Cl5 Cl6 C39 97.9(4) 2 2
Cl5 Cl6 C39 63.5(4) 2 .
C39 Cl6 C39 36.1(6) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C19 1.470(3) .
C1 C14 1.538(3) .
C1 C2 1.561(3) .
C1 C8 1.569(3) .
C2 C3 1.504(3) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 N1 1.350(3) .
C3 C4 1.384(3) .
C4 C5 1.382(4) .
C4 H4 0.95 .
C5 C6 1.380(4) .
C5 H5 0.95 .
C6 C7 1.374(4) .
C6 H6 0.95 .
C7 N1 1.354(3) .
C7 H7 0.95 .
C8 C9 1.503(3) .
C8 H8A 0.99 .
C8 H8B 0.99 .
C9 N2 1.347(3) .
C9 C10 1.388(4) .
C10 C11 1.372(4) .
C10 H10 0.95 .
C11 C12 1.374(4) .
C11 H11 0.95 .
C12 C13 1.374(4) .
C12 H12 0.95 .
C13 N2 1.352(3) .
C13 H13 0.95 .
C14 N3 1.335(3) .
C14 C15 1.382(3) .
C15 C16 1.393(4) .
C15 H15 0.95 .
C16 C17 1.372(4) .
C16 H16 0.95 .
C17 C18 1.371(4) .
C17 H17 0.95 .
C18 N3 1.342(3) .
C18 H18 0.95 .
C19 C20 1.193(3) .
C20 C21 1.474(3) .
C21 C34 1.539(3) .
C21 C22 1.559(3) .
C21 C28 1.567(3) .
C22 C23 1.503(3) .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 N4 1.354(3) .
C23 C24 1.384(3) .
C24 C25 1.385(4) .
C24 H24 0.95 .
C25 C26 1.381(4) .
C25 H25 0.95 .
C26 C27 1.371(4) .
C26 H26 0.95 .
C27 N4 1.351(3) .
C27 H27 0.95 .
C28 C29 1.502(3) .
C28 H28A 0.99 .
C28 H28B 0.99 .
C29 N5 1.346(3) .
C29 C30 1.390(3) .
C30 C31 1.378(4) .
C30 H30 0.95 .
C31 C32 1.387(4) .
C31 H31 0.95 .
C32 C33 1.369(4) .
C32 H32 0.95 .
C33 N5 1.347(3) .
C33 H33 0.95 .
C34 N6 1.337(3) .
C34 C35 1.380(3) .
C35 C36 1.377(3) .
C35 H35 0.95 .
C36 C37 1.379(4) .
C36 H36 0.95 .
C37 C38 1.368(4) .
C37 H37 0.95 .
C38 N6 1.348(3) .
C38 H38 0.95 .
N1 Co1 2.042(2) .
N2 Co1 2.038(2) .
N4 Co2 2.0464(19) .
N5 Co2 2.046(2) .
Cl1 Co1 2.2341(8) .
Cl2 Co1 2.2259(9) .
Cl3 Co2 2.2239(7) .
Cl4 Co2 2.2433(7) .
C39 C39 1.005(16) 2
C39 Cl6 1.362(9) 2
C39 Cl5 1.537(10) 2
C39 Cl6 1.707(10) .
C39 Cl5 1.753(9) .
C39 H39A 1.00(2) .
C39 H39B 1.00(2) .
Cl5 Cl6 0.933(4) 2
Cl5 C39 1.537(10) 2
Cl6 Cl5 0.933(4) 2
Cl6 C39 1.362(9) 2
