#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:17:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180070 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051619.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_7051619
loop_
_publ_author_name
'Jacob, Wilson'
'Mishra, Haritosh'
'Pandey, Sharmila'
'Lloret, Francesc'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Six-coordinate CoIII and four-coordinate MII (M = Co, Zn)
 mixed-valence dimers supported by a deprotonated pyridine amide
 ligand: magnetism of a CoIIICoII complex and C--H⋯O/Cl/Br
 interactions
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              893
_journal_paper_doi               10.1039/b814303j
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C36 H30 Cl2 Co2 N9 O3'
_chemical_formula_sum            'C36 H30 Cl2 Co2 N9 O3'
_chemical_formula_weight         825.45
_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                76.960(5)
_cell_angle_beta                 81.580(5)
_cell_angle_gamma                66.012(5)
_cell_formula_units_Z            2
_cell_length_a                   11.573(5)
_cell_length_b                   11.596(5)
_cell_length_c                   16.367(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.96
_cell_volume                     1951.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13140
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.8200
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1019P)²+6.2353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2465
_reflns_number_gt                6235
_reflns_number_total             9315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814303j.txt
_cod_data_source_block           8maybm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7051619
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 0.71993(7) 0.15895(8) 0.26908(4) 0.0205(2) Uani 1 1 d . . .
Co2 Co 0.66082(7) 0.14027(8) 0.06322(5) 0.0216(2) Uani 1 1 d . . .
Cl1 Cl 0.63510(19) 0.1211(3) -0.06452(12) 0.0589(6) Uani 1 1 d . . .
Cl2A Cl 0.8628(7) 0.3623(8) 0.5080(5) 0.085(2) Uani 0.50 1 d P A 1
Cl2B Cl 0.8033(10) 0.4237(7) 0.4748(6) 0.132(4) Uani 0.50 1 d P B 2
O1 O 0.6417(4) 0.5120(4) 0.1340(3) 0.0368(11) Uani 1 1 d . . .
O2 O 1.0339(4) -0.1137(5) 0.1890(3) 0.0358(11) Uani 1 1 d . . .
O3 O 0.4166(4) 0.0638(4) 0.3070(3) 0.0354(11) Uani 1 1 d . . .
N1 N 0.6196(5) 0.3044(6) 0.3229(3) 0.0333(12) Uani 1 1 d . . .
N2 N 0.7180(4) 0.2924(5) 0.1726(3) 0.0224(10) Uani 1 1 d . . .
N3 N 0.8019(4) 0.2052(5) 0.0501(3) 0.0226(10) Uani 1 1 d . . .
N4 N 0.8840(4) 0.1554(5) 0.2877(3) 0.0218(10) Uani 1 1 d . . .
N5 N 0.8235(4) 0.0166(4) 0.2134(3) 0.0204(9) Uani 1 1 d . . .
N6 N 0.7022(4) -0.0349(4) 0.1354(3) 0.0224(10) Uani 1 1 d . . .
N7 N 0.7124(5) 0.0295(6) 0.3656(3) 0.0303(12) Uani 1 1 d . . .
N8 N 0.5582(4) 0.1570(4) 0.2483(3) 0.0203(10) Uani 1 1 d . . .
N9 N 0.4997(5) 0.2646(5) 0.1114(3) 0.0273(11) Uani 1 1 d . . .
C1 C 0.5723(7) 0.2991(9) 0.4027(4) 0.044(2) Uani 1 1 d . . .
H1 H 0.5993 0.2193 0.4406 0.053 Uiso 1 1 calc R . .
C2 C 0.4853(9) 0.4070(11) 0.4308(7) 0.067(3) Uani 1 1 d . . .
H2 H 0.4517 0.4011 0.4875 0.080 Uiso 1 1 calc R . .
C3 C 0.4469(8) 0.5238(11) 0.3766(7) 0.073(3) Uani 1 1 d . . .
H3 H 0.3869 0.5985 0.3959 0.088 Uiso 1 1 calc R . .
C4 C 0.4965(7) 0.5323(8) 0.2931(6) 0.050(2) Uani 1 1 d . . .
H4 H 0.4709 0.6114 0.2543 0.060 Uiso 1 1 calc R . .
C5 C 0.5848(6) 0.4194(6) 0.2697(4) 0.0324(14) Uani 1 1 d . . .
C6 C 0.6491(6) 0.4153(6) 0.1846(4) 0.0305(13) Uani 1 1 d . . .
C7 C 0.8100(5) 0.2727(5) 0.1046(3) 0.0203(11) Uani 1 1 d . . .
C8 C 0.9068(6) 0.3159(6) 0.0962(4) 0.0274(13) Uani 1 1 d . . .
H8 H 0.9077 0.3666 0.1341 0.033 Uiso 1 1 calc R . .
C9 C 1.0024(6) 0.2867(6) 0.0335(4) 0.0335(14) Uani 1 1 d . . .
C10 C 1.1118(7) 0.3258(8) 0.0276(5) 0.049(2) Uani 1 1 d . . .
H10A H 1.1864 0.2511 0.0487 0.074 Uiso 1 1 calc R . .
H10B H 1.0908 0.3924 0.0613 0.074 Uiso 1 1 calc R . .
H10C H 1.1298 0.3596 -0.0312 0.074 Uiso 1 1 calc R . .
C11 C 0.9925(6) 0.2174(6) -0.0215(4) 0.0317(14) Uani 1 1 d . . .
H11 H 1.0550 0.1960 -0.0662 0.038 Uiso 1 1 calc R . .
C12 C 0.8911(5) 0.1785(6) -0.0119(3) 0.0241(12) Uani 1 1 d . . .
H12 H 0.8857 0.1316 -0.0509 0.029 Uiso 1 1 calc R . .
C13 C 0.9054(6) 0.2387(6) 0.3242(4) 0.0286(13) Uani 1 1 d . . .
H13 H 0.8377 0.2961 0.3538 0.034 Uiso 1 1 calc R . .
C14 C 1.0243(6) 0.2405(7) 0.3186(4) 0.0314(14) Uani 1 1 d . . .
H14 H 1.0370 0.3011 0.3430 0.038 Uiso 1 1 calc R . .
C15 C 1.1247(6) 0.1563(7) 0.2786(4) 0.0354(16) Uani 1 1 d . . .
H15 H 1.2068 0.1577 0.2753 0.043 Uiso 1 1 calc R . .
C16 C 1.1043(5) 0.0690(7) 0.2428(4) 0.0311(14) Uani 1 1 d . . .
H16 H 1.1719 0.0090 0.2147 0.037 Uiso 1 1 calc R . .
C17 C 0.9826(5) 0.0715(6) 0.2491(3) 0.0243(12) Uani 1 1 d . . .
C18 C 0.9505(5) -0.0208(6) 0.2147(3) 0.0250(13) Uani 1 1 d . . .
C19 C 0.7812(5) -0.0745(5) 0.1971(4) 0.0221(11) Uani 1 1 d . . .
C20 C 0.8166(5) -0.1973(6) 0.2455(4) 0.0312(14) Uani 1 1 d . . .
H20 H 0.8749 -0.2241 0.2878 0.037 Uiso 1 1 calc R . .
C21 C 0.7654(7) -0.2807(7) 0.2310(5) 0.0453(19) Uani 1 1 d . . .
C22 C 0.7991(8) -0.4112(8) 0.2836(7) 0.067(3) Uani 1 1 d . . .
H22A H 0.7268 -0.4139 0.3224 0.100 Uiso 1 1 calc R . .
H22B H 0.8721 -0.4311 0.3157 0.100 Uiso 1 1 calc R . .
H22C H 0.8205 -0.4745 0.2473 0.100 Uiso 1 1 calc R . .
C23 C 0.6820(6) -0.2353(7) 0.1671(5) 0.0407(17) Uani 1 1 d . . .
H23 H 0.6457 -0.2895 0.1553 0.049 Uiso 1 1 calc R . .
C24 C 0.6515(6) -0.1144(6) 0.1214(4) 0.0332(14) Uani 1 1 d . . .
H24 H 0.5933 -0.0853 0.0787 0.040 Uiso 1 1 calc R . .
C25 C 0.8018(7) -0.0356(8) 0.4193(4) 0.049(2) Uani 1 1 d . . .
H25 H 0.8720 -0.0119 0.4163 0.059 Uiso 1 1 calc R . .
C26 C 0.7949(8) -0.1385(10) 0.4804(5) 0.067(3) Uani 1 1 d . . .
H26 H 0.8587 -0.1836 0.5195 0.080 Uiso 1 1 calc R . .
C27 C 0.6951(8) -0.1733(10) 0.4830(5) 0.066(3) Uani 1 1 d . . .
H27 H 0.6908 -0.2453 0.5228 0.079 Uiso 1 1 calc R . .
C28 C 0.6006(7) -0.1047(8) 0.4283(4) 0.048(2) Uani 1 1 d . . .
H28 H 0.5290 -0.1263 0.4312 0.058 Uiso 1 1 calc R . .
C29 C 0.6121(6) -0.0043(7) 0.3693(4) 0.0314(14) Uani 1 1 d . . .
C30 C 0.5190(5) 0.0758(6) 0.3056(4) 0.0236(12) Uani 1 1 d . . .
C31 C 0.4689(5) 0.2566(5) 0.1930(3) 0.0197(11) Uani 1 1 d . . .
C32 C 0.3571(6) 0.3426(6) 0.2250(4) 0.0277(13) Uani 1 1 d . . .
H32 H 0.3363 0.3327 0.2838 0.033 Uiso 1 1 calc R . .
C33 C 0.2761(6) 0.4431(6) 0.1701(4) 0.0343(15) Uani 1 1 d . . .
C34 C 0.1552(7) 0.5386(8) 0.2030(6) 0.052(2) Uani 1 1 d . . .
H34C H 0.1557 0.6250 0.1857 0.079 Uiso 1 1 calc R . .
H34B H 0.1484 0.5171 0.2645 0.079 Uiso 1 1 calc R . .
H34A H 0.0828 0.5358 0.1803 0.079 Uiso 1 1 calc R . .
C35 C 0.3104(6) 0.4521(6) 0.0848(4) 0.0326(14) Uani 1 1 d . . .
H35 H 0.2574 0.5196 0.0454 0.039 Uiso 1 1 calc R . .
C36 C 0.4220(5) 0.3622(6) 0.0578(4) 0.0258(12) Uani 1 1 d . . .
H36 H 0.4450 0.3693 -0.0007 0.031 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
N5 Co1 N1 178.2(2) . . ?
N5 Co1 N7 85.9(2) . . ?
N1 Co1 N7 95.6(2) . . ?
N5 Co1 N2 95.77(19) . . ?
N1 Co1 N2 82.8(2) . . ?
N7 Co1 N2 177.1(2) . . ?
N5 Co1 N4 82.91(19) . . ?
N1 Co1 N4 95.8(2) . . ?
N7 Co1 N4 97.0(2) . . ?
N2 Co1 N4 85.6(2) . . ?
N5 Co1 N8 94.97(19) . . ?
N1 Co1 N8 86.3(2) . . ?
N7 Co1 N8 82.7(2) . . ?
N2 Co1 N8 94.7(2) . . ?
N4 Co1 N8 177.9(2) . . ?
N6 Co2 N9 108.9(2) . . ?
N6 Co2 N3 113.70(19) . . ?
N9 Co2 N3 110.5(2) . . ?
N6 Co2 Cl1 106.29(15) . . ?
N9 Co2 Cl1 110.91(16) . . ?
N3 Co2 Cl1 106.49(15) . . ?
C1 N1 C5 119.3(6) . . ?
C1 N1 Co1 126.2(6) . . ?
C5 N1 Co1 114.1(4) . . ?
C6 N2 C7 118.2(5) . . ?
C6 N2 Co1 115.6(4) . . ?
C7 N2 Co1 123.2(4) . . ?
C12 N3 C7 118.5(5) . . ?
C12 N3 Co2 120.0(4) . . ?
C7 N3 Co2 121.4(4) . . ?
C17 N4 C13 118.5(5) . . ?
C17 N4 Co1 113.8(3) . . ?
C13 N4 Co1 126.9(4) . . ?
C18 N5 C19 116.2(5) . . ?
C18 N5 Co1 116.0(4) . . ?
C19 N5 Co1 124.4(4) . . ?
C19 N6 C24 119.3(5) . . ?
C19 N6 Co2 120.4(4) . . ?
C24 N6 Co2 120.3(4) . . ?
C25 N7 C29 119.7(6) . . ?
C25 N7 Co1 125.6(4) . . ?
C29 N7 Co1 114.2(4) . . ?
C30 N8 C31 119.0(4) . . ?
C30 N8 Co1 114.8(4) . . ?
C31 N8 Co1 123.8(3) . . ?
C31 N9 C36 118.8(5) . . ?
C31 N9 Co2 123.1(4) . . ?
C36 N9 Co2 118.1(4) . . ?
N1 C1 C2 121.3(9) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 120.1(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 116.7(9) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
N1 C5 C4 122.8(7) . . ?
N1 C5 C6 114.7(5) . . ?
C4 C5 C6 122.5(7) . . ?
O1 C6 N2 125.8(6) . . ?
O1 C6 C5 122.3(6) . . ?
N2 C6 C5 111.9(5) . . ?
N3 C7 C8 121.5(5) . . ?
N3 C7 N2 116.9(5) . . ?
C8 C7 N2 121.5(5) . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C11 C9 C8 116.4(6) . . ?
C11 C9 C10 122.3(6) . . ?
C8 C9 C10 121.3(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 120.5(6) . . ?
C9 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N3 C12 C11 121.9(6) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N4 C13 C14 120.6(6) . . ?
N4 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.7(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 118.2(6) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
N4 C17 C16 122.8(5) . . ?
N4 C17 C18 114.5(5) . . ?
C16 C17 C18 122.7(6) . . ?
O2 C18 N5 127.5(6) . . ?
O2 C18 C17 121.1(5) . . ?
N5 C18 C17 111.3(5) . . ?
N6 C19 C20 121.9(5) . . ?
N6 C19 N5 116.8(5) . . ?
C20 C19 N5 121.3(5) . . ?
C19 C20 C21 119.3(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C23 C21 C20 117.1(7) . . ?
C23 C21 C22 122.6(7) . . ?
C20 C21 C22 120.2(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
C21 C23 H23 119.5 . . ?
N6 C24 C23 121.4(6) . . ?
N6 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N7 C25 C26 121.2(6) . . ?
N7 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 118.9(7) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 120.3(7) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 118.4(7) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
N7 C29 C28 121.5(6) . . ?
N7 C29 C30 114.3(5) . . ?
C28 C29 C30 124.1(6) . . ?
O3 C30 N8 125.6(6) . . ?
O3 C30 C29 121.1(5) . . ?
N8 C30 C29 113.3(5) . . ?
N9 C31 C32 122.2(5) . . ?
N9 C31 N8 117.1(5) . . ?
C32 C31 N8 120.6(5) . . ?
C33 C32 C31 119.4(6) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C35 C33 C32 118.0(6) . . ?
C35 C33 C34 121.5(6) . . ?
C32 C33 C34 120.5(6) . . ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34C C34 H34B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
C36 C35 C33 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C33 C35 H35 120.3 . . ?
N9 C36 C35 122.3(6) . . ?
N9 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.934(5) . ?
Co1 N1 1.936(5) . ?
Co1 N7 1.937(5) . ?
Co1 N2 1.941(5) . ?
Co1 N4 1.949(4) . ?
Co1 N8 1.961(4) . ?
Co2 N6 2.011(5) . ?
Co2 N9 2.019(5) . ?
Co2 N3 2.026(5) . ?
Co2 Cl1 2.226(2) . ?
O1 C6 1.214(8) . ?
O2 C18 1.228(7) . ?
O3 C30 1.245(6) . ?
N1 C1 1.338(8) . ?
N1 C5 1.357(9) . ?
N2 C6 1.364(8) . ?
N2 C7 1.413(7) . ?
N3 C12 1.329(7) . ?
N3 C7 1.347(7) . ?
N4 C17 1.346(8) . ?
N4 C13 1.360(7) . ?
N5 C18 1.355(7) . ?
N5 C19 1.418(7) . ?
N6 C19 1.337(7) . ?
N6 C24 1.349(8) . ?
N7 C25 1.321(8) . ?
N7 C29 1.358(7) . ?
N8 C30 1.340(7) . ?
N8 C31 1.432(7) . ?
N9 C31 1.323(7) . ?
N9 C36 1.347(7) . ?
C1 C2 1.375(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.480(9) . ?
C7 C8 1.381(8) . ?
C8 C9 1.383(9) . ?
C8 H8 0.9500 . ?
C9 C11 1.378(10) . ?
C9 C10 1.493(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.396(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.373(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.504(8) . ?
C19 C20 1.390(8) . ?
C20 C21 1.397(9) . ?
C20 H20 0.9500 . ?
C21 C23 1.392(11) . ?
C21 C22 1.488(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.361(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.480(9) . ?
C31 C32 1.389(8) . ?
C32 C33 1.389(9) . ?
C32 H32 0.9500 . ?
C33 C35 1.387(9) . ?
C33 C34 1.504(9) . ?
C34 H34C 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34A 0.9800 . ?
C35 C36 1.377(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Co1 N1 C1 -142(7) . . . . ?
N7 Co1 N1 C1 2.2(6) . . . . ?
N2 Co1 N1 C1 179.7(6) . . . . ?
N4 Co1 N1 C1 -95.5(5) . . . . ?
N8 Co1 N1 C1 84.5(5) . . . . ?
N5 Co1 N1 C5 46(7) . . . . ?
N7 Co1 N1 C5 -169.9(4) . . . . ?
N2 Co1 N1 C5 7.6(4) . . . . ?
N4 Co1 N1 C5 92.4(4) . . . . ?
N8 Co1 N1 C5 -87.6(4) . . . . ?
N5 Co1 N2 C6 178.7(4) . . . . ?
N1 Co1 N2 C6 -2.5(4) . . . . ?
N7 Co1 N2 C6 55(4) . . . . ?
N4 Co1 N2 C6 -98.9(4) . . . . ?
N8 Co1 N2 C6 83.2(4) . . . . ?
N5 Co1 N2 C7 -21.4(4) . . . . ?
N1 Co1 N2 C7 157.5(5) . . . . ?
N7 Co1 N2 C7 -145(4) . . . . ?
N4 Co1 N2 C7 61.0(4) . . . . ?
N8 Co1 N2 C7 -116.9(4) . . . . ?
N6 Co2 N3 C12 89.0(5) . . . . ?
N9 Co2 N3 C12 -148.3(4) . . . . ?
Cl1 Co2 N3 C12 -27.7(5) . . . . ?
N6 Co2 N3 C7 -89.3(5) . . . . ?
N9 Co2 N3 C7 33.5(5) . . . . ?
Cl1 Co2 N3 C7 154.0(4) . . . . ?
N5 Co1 N4 C17 5.9(4) . . . . ?
N1 Co1 N4 C17 -172.8(4) . . . . ?
N7 Co1 N4 C17 90.8(4) . . . . ?
N2 Co1 N4 C17 -90.5(4) . . . . ?
N8 Co1 N4 C17 8(6) . . . . ?
N5 Co1 N4 C13 176.0(5) . . . . ?
N1 Co1 N4 C13 -2.6(5) . . . . ?
N7 Co1 N4 C13 -99.0(5) . . . . ?
N2 Co1 N4 C13 79.6(5) . . . . ?
N8 Co1 N4 C13 178(100) . . . . ?
N1 Co1 N5 C18 48(7) . . . . ?
N7 Co1 N5 C18 -95.6(4) . . . . ?
N2 Co1 N5 C18 86.8(4) . . . . ?
N4 Co1 N5 C18 2.0(4) . . . . ?
N8 Co1 N5 C18 -177.9(4) . . . . ?
N1 Co1 N5 C19 -153(7) . . . . ?
N7 Co1 N5 C19 62.7(4) . . . . ?
N2 Co1 N5 C19 -114.8(4) . . . . ?
N4 Co1 N5 C19 160.3(5) . . . . ?
N8 Co1 N5 C19 -19.6(4) . . . . ?
N9 Co2 N6 C19 -94.4(5) . . . . ?
N3 Co2 N6 C19 29.3(5) . . . . ?
Cl1 Co2 N6 C19 146.1(4) . . . . ?
N9 Co2 N6 C24 86.4(5) . . . . ?
N3 Co2 N6 C24 -150.0(4) . . . . ?
Cl1 Co2 N6 C24 -33.1(5) . . . . ?
N5 Co1 N7 C25 80.0(7) . . . . ?
N1 Co1 N7 C25 -98.9(7) . . . . ?
N2 Co1 N7 C25 -156(4) . . . . ?
N4 Co1 N7 C25 -2.3(7) . . . . ?
N8 Co1 N7 C25 175.6(7) . . . . ?
N5 Co1 N7 C29 -91.6(5) . . . . ?
N1 Co1 N7 C29 89.5(5) . . . . ?
N2 Co1 N7 C29 33(4) . . . . ?
N4 Co1 N7 C29 -173.9(5) . . . . ?
N8 Co1 N7 C29 4.0(5) . . . . ?
N5 Co1 N8 C30 86.0(4) . . . . ?
N1 Co1 N8 C30 -95.4(4) . . . . ?
N7 Co1 N8 C30 0.8(4) . . . . ?
N2 Co1 N8 C30 -177.8(4) . . . . ?
N4 Co1 N8 C30 84(6) . . . . ?
N5 Co1 N8 C31 -111.8(4) . . . . ?
N1 Co1 N8 C31 66.9(4) . . . . ?
N7 Co1 N8 C31 163.0(4) . . . . ?
N2 Co1 N8 C31 -15.6(4) . . . . ?
N4 Co1 N8 C31 -114(5) . . . . ?
N6 Co2 N9 C31 34.6(5) . . . . ?
N3 Co2 N9 C31 -90.9(5) . . . . ?
Cl1 Co2 N9 C31 151.2(4) . . . . ?
N6 Co2 N9 C36 -147.3(4) . . . . ?
N3 Co2 N9 C36 87.1(5) . . . . ?
Cl1 Co2 N9 C36 -30.7(5) . . . . ?
C5 N1 C1 C2 2.6(9) . . . . ?
Co1 N1 C1 C2 -169.2(5) . . . . ?
N1 C1 C2 C3 -1.0(11) . . . . ?
C1 C2 C3 C4 0.0(12) . . . . ?
C2 C3 C4 C5 -0.7(11) . . . . ?
C1 N1 C5 C4 -3.4(9) . . . . ?
Co1 N1 C5 C4 169.4(5) . . . . ?
C1 N1 C5 C6 176.2(5) . . . . ?
Co1 N1 C5 C6 -11.0(7) . . . . ?
C3 C4 C5 N1 2.4(10) . . . . ?
C3 C4 C5 C6 -177.2(6) . . . . ?
C7 N2 C6 O1 14.7(9) . . . . ?
Co1 N2 C6 O1 175.7(5) . . . . ?
C7 N2 C6 C5 -163.6(5) . . . . ?
Co1 N2 C6 C5 -2.6(6) . . . . ?
N1 C5 C6 O1 -169.5(6) . . . . ?
C4 C5 C6 O1 10.2(10) . . . . ?
N1 C5 C6 N2 8.9(8) . . . . ?
C4 C5 C6 N2 -171.5(6) . . . . ?
C12 N3 C7 C8 1.1(8) . . . . ?
Co2 N3 C7 C8 179.4(4) . . . . ?
C12 N3 C7 N2 -176.2(5) . . . . ?
Co2 N3 C7 N2 2.0(7) . . . . ?
C6 N2 C7 N3 -125.7(6) . . . . ?
Co1 N2 C7 N3 74.8(6) . . . . ?
C6 N2 C7 C8 56.9(8) . . . . ?
Co1 N2 C7 C8 -102.6(6) . . . . ?
N3 C7 C8 C9 -2.8(9) . . . . ?
N2 C7 C8 C9 174.4(6) . . . . ?
C7 C8 C9 C11 2.6(9) . . . . ?
C7 C8 C9 C10 -175.9(6) . . . . ?
C8 C9 C11 C12 -0.9(9) . . . . ?
C10 C9 C11 C12 177.6(6) . . . . ?
C7 N3 C12 C11 0.6(9) . . . . ?
Co2 N3 C12 C11 -177.7(4) . . . . ?
C9 C11 C12 N3 -0.7(9) . . . . ?
C17 N4 C13 C14 2.6(9) . . . . ?
Co1 N4 C13 C14 -167.1(4) . . . . ?
N4 C13 C14 C15 -1.9(9) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C13 N4 C17 C16 -1.9(8) . . . . ?
Co1 N4 C17 C16 169.1(5) . . . . ?
C13 N4 C17 C18 177.0(5) . . . . ?
Co1 N4 C17 C18 -11.9(6) . . . . ?
C15 C16 C17 N4 0.5(9) . . . . ?
C15 C16 C17 C18 -178.4(6) . . . . ?
C19 N5 C18 O2 14.3(8) . . . . ?
Co1 N5 C18 O2 174.4(5) . . . . ?
C19 N5 C18 C17 -168.6(5) . . . . ?
Co1 N5 C18 C17 -8.5(6) . . . . ?
N4 C17 C18 O2 -169.3(5) . . . . ?
C16 C17 C18 O2 9.6(9) . . . . ?
N4 C17 C18 N5 13.4(7) . . . . ?
C16 C17 C18 N5 -167.7(5) . . . . ?
C24 N6 C19 C20 2.5(8) . . . . ?
Co2 N6 C19 C20 -176.8(4) . . . . ?
C24 N6 C19 N5 -175.0(5) . . . . ?
Co2 N6 C19 N5 5.7(7) . . . . ?
C18 N5 C19 N6 -127.7(5) . . . . ?
Co1 N5 C19 N6 74.0(6) . . . . ?
C18 N5 C19 C20 54.8(7) . . . . ?
Co1 N5 C19 C20 -103.5(6) . . . . ?
N6 C19 C20 C21 -1.9(9) . . . . ?
N5 C19 C20 C21 175.5(6) . . . . ?
C19 C20 C21 C23 0.9(10) . . . . ?
C19 C20 C21 C22 -178.2(7) . . . . ?
C20 C21 C23 C24 -0.4(11) . . . . ?
C22 C21 C23 C24 178.7(7) . . . . ?
C19 N6 C24 C23 -2.0(9) . . . . ?
Co2 N6 C24 C23 177.3(5) . . . . ?
C21 C23 C24 N6 0.9(10) . . . . ?
C29 N7 C25 C26 -0.3(12) . . . . ?
Co1 N7 C25 C26 -171.5(7) . . . . ?
N7 C25 C26 C27 1.3(15) . . . . ?
C25 C26 C27 C28 -2.4(16) . . . . ?
C26 C27 C28 C29 2.5(15) . . . . ?
C25 N7 C29 C28 0.4(11) . . . . ?
Co1 N7 C29 C28 172.5(6) . . . . ?
C25 N7 C29 C30 -179.8(6) . . . . ?
Co1 N7 C29 C30 -7.7(7) . . . . ?
C27 C28 C29 N7 -1.5(12) . . . . ?
C27 C28 C29 C30 178.7(8) . . . . ?
C31 N8 C30 O3 13.1(9) . . . . ?
Co1 N8 C30 O3 176.2(5) . . . . ?
C31 N8 C30 C29 -168.1(5) . . . . ?
Co1 N8 C30 C29 -4.9(6) . . . . ?
N7 C29 C30 O3 -172.8(6) . . . . ?
C28 C29 C30 O3 7.0(10) . . . . ?
N7 C29 C30 N8 8.3(8) . . . . ?
C28 C29 C30 N8 -171.9(7) . . . . ?
C36 N9 C31 C32 2.4(8) . . . . ?
Co2 N9 C31 C32 -179.6(4) . . . . ?
C36 N9 C31 N8 -175.6(5) . . . . ?
Co2 N9 C31 N8 2.4(7) . . . . ?
C30 N8 C31 N9 -126.6(5) . . . . ?
Co1 N8 C31 N9 71.9(6) . . . . ?
C30 N8 C31 C32 55.4(7) . . . . ?
Co1 N8 C31 C32 -106.2(5) . . . . ?
N9 C31 C32 C33 -2.1(9) . . . . ?
N8 C31 C32 C33 175.9(5) . . . . ?
C31 C32 C33 C35 0.8(9) . . . . ?
C31 C32 C33 C34 -179.3(6) . . . . ?
C32 C33 C35 C36 0.1(9) . . . . ?
C34 C33 C35 C36 -179.9(6) . . . . ?
C31 N9 C36 C35 -1.5(9) . . . . ?
Co2 N9 C36 C35 -179.6(5) . . . . ?
C33 C35 C36 N9 0.3(9) . . . . ?
