#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:49:31 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178918 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/47/4114723.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_4114723
loop_
_publ_author_name
'Matthew P. Shores'
'Jeffrey R. Long'
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jlong@cchem.berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
 Tetracyanide-Bridged Divanadium Complexes: Redox Switching between Strong
 Antiferromagnetic and Strong Ferromagnetic Coupling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3512
_journal_page_last               3513
_journal_paper_doi               10.1021/ja025512n
_journal_volume                  124
_journal_year                    2002
_chemical_compound_source        synthetic
_chemical_formula_sum            'C44 H64 Co N18 V2'
_chemical_formula_weight         1005.94
_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_method           SHELXL
_cell_angle_alpha                102.69
_cell_angle_beta                 91.4980(10)
_cell_angle_gamma                98.5300(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5777(10)
_cell_length_b                   14.3912(11)
_cell_length_c                   14.5461(11)
_cell_measurement_temperature    165(2)
_cell_volume                     2535.5(3)
_computing_cell_refinement
;
  SMART (Siemens, 1995), SAINT (Siemens, 1995)
;
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
  SAINT (Siemens, 1995), XPREP (Siemens, 1995)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      165(2)
_diffrn_detector_type            'CCD area detector'
_diffrn_measurement_device       SMART
_diffrn_measurement_method       'omega scans with profile analysis'
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12091
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.354124
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_obs          0.0605
_refine_ls_shift/esd_max         0.091
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1595
_refine_ls_wR_factor_obs         0.1318
_reflns_number_observed          4830
_reflns_number_total             7611
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja025512n_s2_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
' was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4114723
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
V1 V 0.09433(7) 0.45596(6) 0.71813(6) 0.0185(2) Uani 1 d . .
N1 N 0.0602(3) 0.4846(3) 0.6122(3) 0.0250(11) Uani 1 d . .
C1 C 0.0418(6) 0.5116(5) 0.5303(4) 0.058(2) Uani 1 d . .
C2 C 0.1279(5) 0.5843(4) 0.4976(4) 0.0280(13) Uani 1 d . .
N2 N 0.1993(4) 0.6368(3) 0.4856(3) 0.0315(12) Uani 1 d . .
C3 C -0.0644(5) 0.4329(4) 0.7655(4) 0.0259(13) Uani 1 d . .
N3 N -0.1495(4) 0.4185(4) 0.7940(3) 0.0430(14) Uani 1 d . .
C4 C 0.1187(4) 0.6016(4) 0.7995(4) 0.0246(13) Uani 1 d . .
N4 N 0.1328(4) 0.6806(3) 0.8417(3) 0.0329(12) Uani 1 d . .
N5 N 0.1523(3) 0.4119(3) 0.8501(3) 0.0224(10) Uani 1 d . .
N6 N 0.0931(3) 0.2994(3) 0.6653(3) 0.0212(10) Uani 1 d . .
N7 N 0.2665(3) 0.4551(3) 0.6964(3) 0.0187(10) Uani 1 d . .
C5 C 0.1447(4) 0.3046(3) 0.8320(4) 0.0251(13) Uani 1 d . .
H8A H 0.1189(4) 0.2826(3) 0.8870(4) 0.030 Uiso 1 calc R .
H8B H 0.2156(4) 0.2871(3) 0.8213(4) 0.030 Uiso 1 calc R .
C6 C 0.0690(4) 0.2554(4) 0.7469(3) 0.0264(13) Uani 1 d . .
H7A H 0.0755(4) 0.1875(4) 0.7297(3) 0.032 Uiso 1 calc R .
H7B H -0.0046(4) 0.2602(4) 0.7630(3) 0.032 Uiso 1 calc R .
C7 C 0.2002(4) 0.2824(4) 0.6294(4) 0.0239(12) Uani 1 d . .
H6A H 0.1898(4) 0.2334(4) 0.5709(4) 0.029 Uiso 1 calc R .
H6B H 0.2401(4) 0.2586(4) 0.6749(4) 0.029 Uiso 1 calc R .
C8 C 0.2651(4) 0.3739(4) 0.6121(4) 0.0258(13) Uani 1 d . .
H5A H 0.3382(4) 0.3635(4) 0.5994(4) 0.031 Uiso 1 calc R .
H5B H 0.2336(4) 0.3902(4) 0.5573(4) 0.031 Uiso 1 calc R .
C9 C 0.3270(4) 0.4379(4) 0.7799(3) 0.0242(13) Uani 1 d . .
H10A H 0.3379(4) 0.3711(4) 0.7677(3) 0.029 Uiso 1 calc R .
H10B H 0.3972(4) 0.4783(4) 0.7895(3) 0.029 Uiso 1 calc R .
C10 C 0.2663(4) 0.4605(4) 0.8673(4) 0.0277(13) Uani 1 d . .
H9A H 0.3005(4) 0.4392(4) 0.9179(4) 0.033 Uiso 1 calc R .
H9B H 0.2683(4) 0.5297(4) 0.8869(4) 0.033 Uiso 1 calc R .
C11 C 0.0943(5) 0.4468(4) 0.9362(4) 0.0334(14) Uani 1 d . .
H13A H 0.0216(9) 0.4132(18) 0.9288(10) 0.050 Uiso 1 calc R .
H13B H 0.0935(24) 0.5148(6) 0.9445(14) 0.050 Uiso 1 calc R .
H13C H 0.1304(16) 0.4350(22) 0.9904(5) 0.050 Uiso 1 calc R .
C12 C 0.0071(4) 0.2575(4) 0.5890(4) 0.0296(14) Uani 1 d . .
H12A H 0.0221(14) 0.2853(17) 0.5356(9) 0.044 Uiso 1 calc R .
H12B H -0.0612(6) 0.2713(19) 0.6116(8) 0.044 Uiso 1 calc R .
H12C H 0.0049(17) 0.1889(5) 0.5706(16) 0.044 Uiso 1 calc R .
C13 C 0.3198(4) 0.5449(4) 0.6729(4) 0.0272(13) Uani 1 d . .
H11A H 0.3215(23) 0.5978(5) 0.7265(8) 0.041 Uiso 1 calc R .
H11B H 0.2806(15) 0.5572(13) 0.6204(15) 0.041 Uiso 1 calc R .
H11C H 0.3921(9) 0.5380(9) 0.6564(22) 0.041 Uiso 1 calc R .
V2 V 0.59260(7) 0.00671(6) 0.27040(6) 0.0179(2) Uani 1 d . .
N8 N 0.5477(3) 0.0076(3) 0.3822(3) 0.0267(11) Uani 1 d . .
C14 C 0.4972(11) 0.0281(12) 0.4681(9) 0.036(6) Uiso 0.47(3) d P .
C14A C 0.5326(8) -0.0234(7) 0.4643(7) 0.009(4) Uiso 0.53(3) d P .
C15 C 0.5735(5) -0.1049(4) 0.4926(4) 0.0374(15) Uani 1 d . .
N9 N 0.6171(4) -0.1678(4) 0.4955(3) 0.0374(13) Uani 1 d . .
C16 C 0.4393(5) -0.0177(4) 0.1985(4) 0.0221(12) Uani 1 d . .
N10 N 0.3551(4) -0.0279(3) 0.1589(3) 0.0353(12) Uani 1 d . .
C17 C 0.6014(4) -0.1426(4) 0.2378(4) 0.0256(13) Uani 1 d . .
N11 N 0.6054(4) -0.2244(3) 0.2194(3) 0.0347(12) Uani 1 d . .
N12 N 0.6699(3) 0.0060(3) 0.1307(3) 0.0212(10) Uani 1 d . .
N13 N 0.7640(3) 0.0496(3) 0.3158(3) 0.0218(10) Uani 1 d . .
N14 N 0.6089(3) 0.1584(3) 0.2668(3) 0.0218(10) Uani 1 d . .
C18 C 0.7798(4) -0.0177(4) 0.1450(4) 0.0313(14) Uani 1 d . .
H18A H 0.8214(4) -0.0095(4) 0.0913(4) 0.038 Uiso 1 calc R .
H18B H 0.7742(4) -0.0846(4) 0.1492(4) 0.038 Uiso 1 calc R .
C19 C 0.8373(4) 0.0472(4) 0.2346(4) 0.0310(14) Uani 1 d . .
H19A H 0.9023(4) 0.0231(4) 0.2494(4) 0.037 Uiso 1 calc R .
H19B H 0.8579(4) 0.1119(4) 0.2251(4) 0.037 Uiso 1 calc R .
C20 C 0.7667(4) 0.1504(3) 0.3710(3) 0.0253(13) Uani 1 d . .
H20A H 0.8406(4) 0.1796(3) 0.3906(3) 0.030 Uiso 1 calc R .
H20B H 0.7272(4) 0.1496(3) 0.4273(3) 0.030 Uiso 1 calc R .
C21 C 0.7176(4) 0.2096(4) 0.3128(4) 0.0283(13) Uani 1 d . .
H21A H 0.7657(4) 0.2220(4) 0.2643(4) 0.034 Uiso 1 calc R .
H21B H 0.7092(4) 0.2711(4) 0.3530(4) 0.034 Uiso 1 calc R .
C22 C 0.6006(4) 0.1629(4) 0.1651(4) 0.0292(13) Uani 1 d . .
H22A H 0.6172(4) 0.2295(4) 0.1600(4) 0.035 Uiso 1 calc R .
H22B H 0.5274(4) 0.1380(4) 0.1393(4) 0.035 Uiso 1 calc R .
C23 C 0.6774(5) 0.1045(4) 0.1089(3) 0.0280(13) Uani 1 d . .
H23A H 0.6606(5) 0.0974(4) 0.0420(3) 0.034 Uiso 1 calc R .
H23B H 0.7505(5) 0.1385(4) 0.1237(3) 0.034 Uiso 1 calc R .
C24 C 0.6124(5) -0.0675(4) 0.0490(3) 0.0308(14) Uani 1 d . .
H24A H 0.5405(10) -0.0547(14) 0.0401(14) 0.046 Uiso 1 calc R .
H24B H 0.6095(23) -0.1306(4) 0.0613(10) 0.046 Uiso 1 calc R .
H24C H 0.6502(15) -0.0644(16) -0.0070(6) 0.046 Uiso 1 calc R .
C25 C 0.8019(5) -0.0084(4) 0.3798(4) 0.0317(14) Uani 1 d . .
H25A H 0.8008(26) -0.0735(7) 0.3452(7) 0.047 Uiso 1 calc R .
H25B H 0.7551(16) -0.0080(20) 0.4310(13) 0.047 Uiso 1 calc R .
H25C H 0.8739(11) 0.0191(15) 0.4045(19) 0.047 Uiso 1 calc R .
C26 C 0.5217(5) 0.2050(4) 0.3150(4) 0.0322(14) Uani 1 d . .
H26A H 0.5296(16) 0.2083(21) 0.3815(5) 0.048 Uiso 1 calc R .
H26B H 0.4531(5) 0.1680(13) 0.2901(16) 0.048 Uiso 1 calc R .
H26C H 0.5259(16) 0.2690(9) 0.3046(19) 0.048 Uiso 1 calc R .
Co1 Co 0.18505(7) 0.27161(6) 0.23974(5) 0.0324(2) Uani 1 d . .
C27 C 0.1819(8) 0.3912(6) 0.3398(5) 0.070(2) Uani 1 d . .
H27 H 0.1899(8) 0.4536(6) 0.3301(5) 0.085 Uiso 1 calc R .
C28 C 0.2664(7) 0.3446(5) 0.3625(4) 0.059(2) Uani 1 d . .
H28 H 0.3392(7) 0.3704(5) 0.3713(4) 0.071 Uiso 1 calc R .
C29 C 0.2201(5) 0.2526(5) 0.3694(4) 0.044(2) Uani 1 d . .
H29 H 0.2576(5) 0.2057(5) 0.3831(4) 0.053 Uiso 1 calc R .
C30 C 0.1094(6) 0.2414(5) 0.3527(4) 0.050(2) Uani 1 d . .
H30 H 0.0604(6) 0.1865(5) 0.3535(4) 0.060 Uiso 1 calc R .
C31 C 0.0838(7) 0.3292(7) 0.3340(4) 0.066(3) Uani 1 d . .
H31 H 0.0157(7) 0.3425(7) 0.3206(4) 0.079 Uiso 1 calc R .
C32 C 0.2922(6) 0.2531(6) 0.1397(4) 0.057(2) Uani 1 d . .
H32 H 0.3667(6) 0.2686(6) 0.1489(4) 0.068 Uiso 1 calc R .
C33 C 0.2310(7) 0.1650(6) 0.1424(4) 0.057(2) Uani 1 d . .
H33 H 0.2576(7) 0.1114(6) 0.1541(4) 0.068 Uiso 1 calc R .
C34 C 0.1224(6) 0.1707(6) 0.1243(4) 0.062(2) Uani 1 d . .
H34 H 0.0642(6) 0.1220(6) 0.1218(4) 0.074 Uiso 1 calc R .
C35 C 0.1179(6) 0.2642(6) 0.1106(4) 0.057(2) Uani 1 d . .
H35 H 0.0558(6) 0.2878(6) 0.0970(4) 0.068 Uiso 1 calc R .
C36 C 0.2220(6) 0.3147(6) 0.1208(4) 0.058(2) Uani 1 d . .
H36 H 0.2418(6) 0.3783(6) 0.1159(4) 0.070 Uiso 1 calc R .
N15 N 0.0334(7) 0.9072(6) 0.1045(6) 0.096(3) Uani 1 d . .
C37 C 0.0895(8) 0.8522(7) 0.0919(5) 0.065(3) Uani 1 d . .
C38 C 0.1651(7) 0.7833(5) 0.0761(4) 0.068(3) Uani 1 d . .
H38A H 0.1576(27) 0.7488(24) 0.0113(9) 0.102 Uiso 1 calc R .
H38B H 0.1501(24) 0.7386(21) 0.1161(24) 0.102 Uiso 1 calc R .
H38C H 0.2373(7) 0.8173(6) 0.0907(31) 0.102 Uiso 1 calc R .
N16 N 0.3896(18) 0.6908(17) 0.3512(15) 0.091(7) Uiso 0.50 d P 1
C39 C 0.4151(21) 0.6271(22) 0.3641(19) 0.096(9) Uiso 0.50 d P 1
C40 C 0.4393(17) 0.5569(17) 0.3765(16) 0.104(7) Uiso 0.50 d P 1
H40A H 0.5133(35) 0.5551(48) 0.3627(96) 0.156 Uiso 0.50 calc PR 1
H40B H 0.3945(75) 0.5028(17) 0.3359(71) 0.156 Uiso 0.50 calc PR 1
H40C H 0.4303(108) 0.5539(50) 0.4412(28) 0.156 Uiso 0.50 calc PR 1
N16A N 0.4199(12) 0.5344(11) 0.3190(11) 0.073(4) Uiso 0.50 d P 2
C39A C 0.4051(16) 0.6048(17) 0.3288(15) 0.061(6) Uiso 0.50 d P 2
C40A C 0.3727(16) 0.7169(14) 0.3484(14) 0.057(6) Uiso 0.50 d P 2
H40D H 0.4288(34) 0.7594(19) 0.3280(55) 0.085 Uiso 0.50 calc PR 2
H40E H 0.3647(67) 0.7398(27) 0.4146(16) 0.085 Uiso 0.50 calc PR 2
H40F H 0.3062(37) 0.7154(17) 0.3137(48) 0.085 Uiso 0.50 calc PR 2
N17 N 0.0893(12) 0.0330(10) 0.3955(11) 0.063(4) Uiso 0.50 d P .
N17A N 0.0998(15) 0.0054(14) 0.3579(13) 0.080(6) Uiso 0.50 d P .
C41 C 0.1579(8) -0.0286(7) 0.3636(6) 0.076(3) Uani 1 d . .
C42 C 0.2378(7) -0.0931(6) 0.3474(5) 0.076(3) Uani 1 d . .
H42A H 0.2542(30) -0.1119(29) 0.4049(10) 0.113 Uiso 1 calc R .
H42B H 0.3022(15) -0.0605(13) 0.3273(34) 0.113 Uiso 1 calc R .
H42C H 0.2098(16) -0.1494(17) 0.2995(25) 0.113 Uiso 1 calc R .
N18 N 0.5111(6) 0.3593(6) 1.0559(5) 0.103(3) Uani 1 d . .
C43 C 0.5491(7) 0.3653(6) 0.9889(6) 0.072(2) Uani 1 d . .
C44 C 0.5938(7) 0.3807(8) 0.9013(6) 0.118(4) Uani 1 d . .
H44A H 0.6478(45) 0.3404(41) 0.8845(29) 0.178 Uiso 1 calc R .
H44B H 0.6257(56) 0.4471(13) 0.9095(18) 0.178 Uiso 1 calc R .
H44C H 0.5375(13) 0.3648(56) 0.8519(14) 0.178 Uiso 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'
V V 0.3005 0.5294 '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
N1 V1 C3 97.5(2) . .
N1 V1 C4 95.4(2) . .
C3 V1 C4 90.4(2) . .
N1 V1 N7 97.1(2) . .
C3 V1 N7 164.2(2) . .
C4 V1 N7 94.0(2) . .
N1 V1 N6 98.7(2) . .
C3 V1 N6 92.1(2) . .
C4 V1 N6 165.2(2) . .
N7 V1 N6 79.99(15) . .
N1 V1 N5 174.5(2) . .
C3 V1 N5 87.1(2) . .
C4 V1 N5 87.5(2) . .
N7 V1 N5 78.00(15) . .
N6 V1 N5 78.06(15) . .
N1 V1 V1 5.49(15) . 2_566
C3 V1 V1 92.78(14) . 2_566
C4 V1 V1 98.19(13) . 2_566
N7 V1 V1 101.56(11) . 2_566
N6 V1 V1 96.23(10) . 2_566
N5 V1 V1 174.27(11) . 2_566
C1 N1 V1 175.2(5) . .
C1 C1 N1 130.9(10) 2_566 .
C1 C1 C2 109.3(8) 2_566 .
N1 C1 C2 119.7(6) . .
N2 C2 C1 169.6(6) . .
N3 C3 V1 177.2(5) . .
N4 C4 V1 178.5(5) . .
C10 N5 C11 107.7(4) . .
C10 N5 C5 111.4(4) . .
C11 N5 C5 109.5(4) . .
C10 N5 V1 103.7(3) . .
C11 N5 V1 114.3(3) . .
C5 N5 V1 110.3(3) . .
C6 N6 C12 108.8(4) . .
C6 N6 C7 111.6(4) . .
C12 N6 C7 109.8(4) . .
C6 N6 V1 105.8(3) . .
C12 N6 V1 111.2(3) . .
C7 N6 V1 109.6(3) . .
C13 N7 C8 108.5(4) . .
C13 N7 C9 109.0(4) . .
C8 N7 C9 111.2(4) . .
C13 N7 V1 112.6(3) . .
C8 N7 V1 102.7(3) . .
C9 N7 V1 112.7(3) . .
N5 C5 C6 111.1(4) . .
N6 C6 C5 111.4(4) . .
N6 C7 C8 111.6(4) . .
N7 C8 C7 110.2(4) . .
C10 C9 N7 110.8(4) . .
N5 C10 C9 110.9(4) . .
N8 V2 C16 97.0(2) . .
N8 V2 C17 94.4(2) . .
C16 V2 C17 91.6(2) . .
N8 V2 N14 101.9(2) . .
C16 V2 N14 89.7(2) . .
C17 V2 N14 163.3(2) . .
N8 V2 N13 95.9(2) . .
C16 V2 N13 165.5(2) . .
C17 V2 N13 94.0(2) . .
N14 V2 N13 81.2(2) . .
N8 V2 N12 173.7(2) . .
C16 V2 N12 89.2(2) . .
C17 V2 N12 84.5(2) . .
N14 V2 N12 78.87(14) . .
N13 V2 N12 77.99(15) . .
N8 V2 V2 1.93(15) . 2_656
C16 V2 V2 97.05(13) . 2_656
C17 V2 V2 92.51(14) . 2_656
N14 V2 V2 103.85(11) . 2_656
N13 V2 V2 96.11(10) . 2_656
N12 V2 V2 173.15(11) . 2_656
C14A N8 C14 38.2(5) . .
C14A N8 V2 157.0(6) . .
C14 N8 V2 164.8(8) . .
C14A C14 C14A 93.6(22) . 2_656
C14A C14 C14 51.8(15) . 2_656
C14A C14 C14 41.8(10) 2_656 2_656
C14A C14 N8 68.7(12) . .
C14A C14 N8 162.2(22) 2_656 .
C14 C14 N8 120.4(19) 2_656 .
C14A C14 C15 159.7(18) . 2_656
C14A C14 C15 66.1(13) 2_656 2_656
C14 C14 C15 107.9(14) 2_656 2_656
N8 C14 C15 131.6(13) . 2_656
C14 C14A C14 86.4(22) . 2_656
C14 C14A N8 73.2(12) . .
C14 C14A N8 159.5(19) 2_656 .
C14 C14A C14A 47.6(13) . 2_656
C14 C14A C14A 38.8(11) 2_656 2_656
N8 C14A C14A 120.7(12) . 2_656
C14 C14A C15 158.8(16) . .
C14 C14A C15 72.4(13) 2_656 .
N8 C14A C15 128.0(9) . .
C14A C14A C15 111.2(9) 2_656 .
N9 C15 C14A 164.0(7) . .
N9 C15 C14 154.4(8) . 2_656
C14A C15 C14 41.5(5) . 2_656
N10 C16 V2 177.7(5) . .
N11 C17 V2 179.4(5) . .
C18 N12 C24 108.3(4) . .
C18 N12 C23 110.3(4) . .
C24 N12 C23 108.9(4) . .
C18 N12 V2 105.3(3) . .
C24 N12 V2 114.2(3) . .
C23 N12 V2 109.8(3) . .
C20 N13 C25 108.5(4) . .
C20 N13 C19 110.8(4) . .
C25 N13 C19 109.0(4) . .
C20 N13 V2 101.7(3) . .
C25 N13 V2 113.1(3) . .
C19 N13 V2 113.6(3) . .
C26 N14 C22 108.2(4) . .
C26 N14 C21 110.1(4) . .
C22 N14 C21 110.7(4) . .
C26 N14 V2 111.9(3) . .
C22 N14 V2 106.9(3) . .
C21 N14 V2 109.0(3) . .
N12 C18 C19 110.7(4) . .
N13 C19 C18 110.0(4) . .
N13 C20 C21 110.8(4) . .
C20 C21 N14 111.5(4) . .
N14 C22 C23 110.9(4) . .
N12 C23 C22 111.2(4) . .
C27 Co1 C36 106.6(3) . .
C27 Co1 C32 126.5(4) . .
C36 Co1 C32 40.9(3) . .
C27 Co1 C29 68.1(3) . .
C36 Co1 C29 153.6(3) . .
C32 Co1 C29 120.2(3) . .
C27 Co1 C33 164.5(4) . .
C36 Co1 C33 68.6(3) . .
C32 Co1 C33 40.5(3) . .
C29 Co1 C33 109.2(3) . .
C27 Co1 C35 118.0(3) . .
C36 Co1 C35 40.4(3) . .
C32 Co1 C35 68.2(3) . .
C29 Co1 C35 165.3(3) . .
C33 Co1 C35 68.5(3) . .
C27 Co1 C30 68.5(3) . .
C36 Co1 C30 164.0(3) . .
C32 Co1 C30 154.0(3) . .
C29 Co1 C30 40.3(2) . .
C33 Co1 C30 120.0(3) . .
C35 Co1 C30 127.2(3) . .
C27 Co1 C34 152.8(4) . .
C36 Co1 C34 68.6(3) . .
C32 Co1 C34 68.4(3) . .
C29 Co1 C34 128.0(3) . .
C33 Co1 C34 40.7(3) . .
C35 Co1 C34 41.0(3) . .
C30 Co1 C34 108.3(3) . .
C27 Co1 C31 40.7(3) . .
C36 Co1 C31 125.1(3) . .
C32 Co1 C31 163.4(4) . .
C29 Co1 C31 68.7(3) . .
C33 Co1 C31 154.0(4) . .
C35 Co1 C31 106.6(3) . .
C30 Co1 C31 41.4(3) . .
C34 Co1 C31 118.8(3) . .
C27 Co1 C28 40.9(3) . .
C36 Co1 C28 118.7(3) . .
C32 Co1 C28 107.9(3) . .
C29 Co1 C28 40.3(3) . .
C33 Co1 C28 127.3(3) . .
C35 Co1 C28 152.5(3) . .
C30 Co1 C28 68.3(3) . .
C34 Co1 C28 165.1(3) . .
C31 Co1 C28 69.0(3) . .
C31 C27 C28 109.5(7) . .
C31 C27 Co1 70.5(4) . .
C28 C27 Co1 70.5(4) . .
C29 C28 C27 106.8(7) . .
C29 C28 Co1 69.3(4) . .
C27 C28 Co1 68.6(4) . .
C30 C29 C28 109.5(6) . .
C30 C29 Co1 70.1(3) . .
C28 C29 Co1 70.4(3) . .
C29 C30 C31 107.9(7) . .
C29 C30 Co1 69.7(3) . .
C31 C30 Co1 69.5(4) . .
C27 C31 C30 106.2(6) . .
C27 C31 Co1 68.8(4) . .
C30 C31 Co1 69.1(3) . .
C33 C32 C36 108.2(7) . .
C33 C32 Co1 69.8(4) . .
C36 C32 Co1 69.4(4) . .
C32 C33 C34 108.2(7) . .
C32 C33 Co1 69.7(4) . .
C34 C33 Co1 69.8(4) . .
C33 C34 C35 107.3(7) . .
C33 C34 Co1 69.4(4) . .
C35 C34 Co1 69.4(4) . .
C36 C35 C34 108.3(7) . .
C36 C35 Co1 69.5(4) . .
C34 C35 Co1 69.6(4) . .
C35 C36 C32 108.0(7) . .
C35 C36 Co1 70.1(4) . .
C32 C36 Co1 69.7(4) . .
N15 C37 C38 178.2(10) . .
N16 C39 C40 177.6(37) . .
N16A C39A C40A 175.9(21) . .
N17A N17 C41 39.6(23) . .
N17 N17A C41 115.3(33) . .
N17A C41 N17 25.1(14) . .
N17A C41 C42 165.2(17) . .
N17 C41 C42 169.5(10) . .
N18 C43 C44 174.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 N1 1.740(4) .
V1 C3 2.132(6) .
V1 C4 2.141(6) .
V1 N7 2.197(4) .
V1 N6 2.213(4) .
V1 N5 2.285(4) .
V1 V1 7.152(2) 2_566
N1 C1 1.356(7) .
C1 C1 1.308(13) 2_566
C1 C2 1.550(10) .
C2 N2 1.129(6) .
C3 N3 1.165(6) .
C4 N4 1.153(7) .
N5 C10 1.487(6) .
N5 C11 1.494(6) .
N5 C5 1.496(6) .
N6 C6 1.481(6) .
N6 C12 1.489(6) .
N6 C7 1.492(6) .
N7 C13 1.479(6) .
N7 C8 1.495(6) .
N7 C9 1.502(6) .
C5 C6 1.514(7) .
C7 C8 1.516(7) .
C9 C10 1.500(7) .
V2 N8 1.733(4) .
V2 C16 2.113(6) .
V2 C17 2.117(6) .
V2 N14 2.175(4) .
V2 N13 2.195(4) .
V2 N12 2.274(4) .
V2 V2 7.164(2) 2_656
N8 C14A 1.372(10) .
N8 C14 1.410(14) .
C14 C14A 0.911(14) .
C14 C14A 1.074(12) 2_656
C14 C14 1.36(3) 2_656
C14 C15 1.54(2) 2_656
C14A C14 1.074(12) 2_656
C14A C14A 1.45(2) 2_656
C14A C15 1.480(13) .
C15 N9 1.133(7) .
C15 C14 1.54(2) 2_656
C16 N10 1.167(6) .
C17 N11 1.157(6) .
N12 C18 1.493(6) .
N12 C24 1.493(6) .
N12 C23 1.509(6) .
N13 C20 1.492(6) .
N13 C25 1.492(6) .
N13 C19 1.514(6) .
N14 C26 1.481(6) .
N14 C22 1.497(6) .
N14 C21 1.515(6) .
C18 C19 1.519(7) .
C20 C21 1.505(7) .
C22 C23 1.512(7) .
Co1 C27 2.001(7) .
Co1 C36 2.006(6) .
Co1 C32 2.010(6) .
Co1 C29 2.011(6) .
Co1 C33 2.012(6) .
Co1 C35 2.015(6) .
Co1 C30 2.017(6) .
Co1 C34 2.017(7) .
Co1 C31 2.023(6) .
Co1 C28 2.025(6) .
C27 C31 1.399(10) .
C27 C28 1.407(10) .
C28 C29 1.391(9) .
C29 C30 1.387(8) .
C30 C31 1.428(9) .
C32 C33 1.392(10) .
C32 C36 1.403(9) .
C33 C34 1.403(10) .
C34 C35 1.411(10) .
C35 C36 1.388(9) .
N15 C37 1.127(11) .
C37 C38 1.459(12) .
N16 C39 1.07(3) .
C39 C40 1.15(3) .
N16A C39A 1.04(2) .
C39A C40A 1.69(3) .
N17 N17A 0.63(2) .
N17 C41 1.35(2) .
N17A C41 0.95(2) .
C41 C42 1.456(12) .
N18 C43 1.111(9) .
C43 C44 1.455(11) .
