#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/34/7013450.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_7013450
loop_
_publ_author_name
'Schottenberger, Herwig'
'Wurst, Klaus'
'Horvath, Ulrike E. I.'
'Cronje, Stephanie'
'Lukasser, Josef'
'Polin, Johann'
'McKenzie, Jean M.'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 Synthesis and characterisation of organometallic imidazolium compounds
 that include a new organometallic ionic liquidThis paper is based on
 work presented at OMCOS 8 held at Santa Barbara, USA, 6?10 August
 1995. Electronic supplementary information (ESI) available: Table of
 ionic liquids and melting points. See
 http://www.rsc.org/suppdata/dt/b3/b308252k/
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4275
_journal_paper_doi               10.1039/b308252k
_journal_year                    2003
_chemical_formula_sum            'C38 H29 B Co2 N2 O6'
_chemical_formula_weight         738.30
_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                99.918(2)
_cell_angle_beta                 98.869(2)
_cell_angle_gamma                91.452(2)
_cell_formula_units_Z            4
_cell_length_a                   9.4434(2)
_cell_length_b                   17.5931(5)
_cell_length_c                   21.6424(7)
_cell_measurement_reflns_used    64696
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     3494.58(17)
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kappa CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17646
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    'mixed, refined at C1 and C1b'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         9694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0419
_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)+(0.0449P)²+3.1441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                7664
_reflns_number_total             9694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308252k.txt
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013450
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 0.39299(5) 0.50552(3) 0.11829(2) 0.04232(15) Uani 1 1 d . . .
Co2 Co 0.38403(6) 0.36293(3) 0.09077(3) 0.05419(17) Uani 1 1 d . . .
N1 N 0.5809(3) 0.49606(16) 0.27339(13) 0.0415(7) Uani 1 1 d . . .
N2 N 0.5143(3) 0.57691(17) 0.34903(14) 0.0455(7) Uani 1 1 d . . .
O1 O 0.3883(3) 0.64814(17) 0.20991(15) 0.0722(8) Uani 1 1 d . . .
O2 O 0.6536(3) 0.5478(2) 0.07081(16) 0.0863(10) Uani 1 1 d . . .
O3 O 0.1438(3) 0.5358(2) 0.02745(17) 0.0878(10) Uani 1 1 d . . .
O4 O 0.3813(4) 0.2111(2) 0.12822(19) 0.1054(12) Uani 1 1 d . . .
O5 O 0.6317(7) 0.3505(2) 0.0236(3) 0.178(3) Uani 1 1 d . . .
O6 O 0.1265(6) 0.3392(2) -0.0057(3) 0.181(3) Uani 1 1 d . . .
C1 C 0.3158(4) 0.4287(2) 0.16094(19) 0.0464(9) Uani 1 1 d . . .
H1 H 0.235(4) 0.424(2) 0.1804(17) 0.056(11) Uiso 1 1 d . . .
C2 C 0.4566(3) 0.42924(18) 0.17120(17) 0.0403(8) Uani 1 1 d . . .
C3 C 0.5792(4) 0.4276(2) 0.22338(18) 0.0481(9) Uani 1 1 d . . .
H3A H 0.5698 0.3806 0.2413 0.058 Uiso 1 1 calc . . .
H3B H 0.6696 0.4270 0.2064 0.058 Uiso 1 1 calc . . .
C4 C 0.4934(4) 0.5053(2) 0.31577(18) 0.0474(9) Uani 1 1 d . . .
H4 H 0.4270 0.4675 0.3216 0.057 Uiso 1 1 calc . . .
C5 C 0.6198(4) 0.6145(2) 0.32626(19) 0.0506(9) Uani 1 1 d . . .
H5 H 0.6561 0.6657 0.3409 0.061 Uiso 1 1 calc . . .
C6 C 0.6604(4) 0.5646(2) 0.27970(19) 0.0520(10) Uani 1 1 d . . .
H6 H 0.7309 0.5742 0.2553 0.062 Uiso 1 1 calc . . .
C7 C 0.4404(5) 0.6070(3) 0.3996(2) 0.0623(11) Uani 1 1 d . . .
H7 H 0.3905 0.5715 0.4173 0.075 Uiso 1 1 calc . . .
C8 C 0.4367(5) 0.6790(3) 0.4228(2) 0.0722(12) Uani 1 1 d . . .
H8A H 0.4853 0.7163 0.4062 0.087 Uiso 1 1 calc . . .
H8B H 0.3853 0.6946 0.4563 0.087 Uiso 1 1 calc . . .
C01 C 0.3898(4) 0.5923(2) 0.1749(2) 0.0508(9) Uani 1 1 d . . .
C02 C 0.5518(4) 0.5306(2) 0.08759(19) 0.0551(10) Uani 1 1 d . . .
C03 C 0.2391(4) 0.5240(2) 0.0617(2) 0.0561(10) Uani 1 1 d . . .
C04 C 0.3827(5) 0.2696(3) 0.1138(2) 0.0652(11) Uani 1 1 d . . .
C05 C 0.5344(7) 0.3540(3) 0.0483(3) 0.100(2) Uani 1 1 d . . .
C06 C 0.2282(7) 0.3486(3) 0.0305(3) 0.105(2) Uani 1 1 d . . .
Co1B Co 0.15181(5) 0.85673(3) 0.08889(2) 0.04834(16) Uani 1 1 d . . .
Co2B Co 0.19739(5) 0.99700(3) 0.12225(2) 0.04181(15) Uani 1 1 d . . .
N1B N 0.0733(3) 0.99442(17) 0.26768(14) 0.0435(7) Uani 1 1 d . . .
N2B N 0.1872(3) 1.07801(18) 0.34487(14) 0.0480(7) Uani 1 1 d . . .
O1B O 0.1528(6) 0.7038(2) 0.1209(2) 0.1465(19) Uani 1 1 d . . .
O2B O -0.1324(3) 0.85044(18) 0.00922(16) 0.0777(9) Uani 1 1 d . . .
O3B O 0.3544(4) 0.8339(2) -0.00331(16) 0.0934(11) Uani 1 1 d . . .
O4B O 0.3288(4) 1.11742(19) 0.22728(16) 0.0899(11) Uani 1 1 d . . .
O5B O -0.0870(3) 1.03994(17) 0.06767(14) 0.0725(8) Uani 1 1 d . . .
O6B O 0.3896(4) 1.0306(2) 0.03400(18) 0.1007(12) Uani 1 1 d . . .
C1B C 0.2747(4) 0.9139(2) 0.16422(18) 0.0444(9) Uani 1 1 d . . .
H1B H 0.362(4) 0.909(2) 0.1864(18) 0.054(11) Uiso 1 1 d . . .
C2B C 0.1386(4) 0.92124(19) 0.17072(16) 0.0406(8) Uani 1 1 d . . .
C3B C 0.0420(4) 0.9236(2) 0.21961(18) 0.0491(9) Uani 1 1 d . . .
H3BA H -0.0583 0.9217 0.1989 0.059 Uiso 1 1 calc . . .
H3BB H 0.0555 0.8783 0.2403 0.059 Uiso 1 1 calc . . .
C4B C 0.1818(4) 1.0057(2) 0.31559(17) 0.0449(9) Uani 1 1 d . . .
H4B H 0.2449 0.9681 0.3269 0.054 Uiso 1 1 calc . . .
C5B C 0.0779(4) 1.1149(2) 0.3146(2) 0.0576(10) Uani 1 1 d . . .
H5B H 0.0570 1.1670 0.3255 0.069 Uiso 1 1 calc . . .
C6B C 0.0070(4) 1.0631(2) 0.2667(2) 0.0545(10) Uani 1 1 d . . .
H6B H -0.0732 1.0719 0.2377 0.065 Uiso 1 1 calc . . .
C7B C 0.2941(5) 1.1088(3) 0.3994(2) 0.0650(11) Uani 1 1 d . . .
H7B H 0.3504 1.0742 0.4197 0.078 Uiso 1 1 calc . . .
C8B C 0.3150(5) 1.1798(3) 0.4208(2) 0.0799(14) Uani 1 1 d . . .
H8BA H 0.2599 1.2155 0.4013 0.096 Uiso 1 1 calc . . .
H8BB H 0.3857 1.1973 0.4564 0.096 Uiso 1 1 calc . . .
C01B C 0.1515(6) 0.7642(3) 0.1080(3) 0.0848(15) Uani 1 1 d . . .
C02B C -0.0240(5) 0.8529(2) 0.0406(2) 0.0543(10) Uani 1 1 d . . .
C03B C 0.2740(5) 0.8420(3) 0.0317(2) 0.0647(11) Uani 1 1 d . . .
C04B C 0.2731(5) 1.0732(2) 0.1855(2) 0.0573(10) Uani 1 1 d . . .
C05B C 0.0243(5) 1.0266(2) 0.08918(18) 0.0504(9) Uani 1 1 d . . .
C06B C 0.3156(5) 1.0163(2) 0.0674(2) 0.0621(11) Uani 1 1 d . . .
B1 B 0.0177(4) 0.3683(2) 0.30477(18) 0.0355(9) Uani 1 1 d . . .
B2 B 0.6629(4) 0.8977(2) 0.33143(18) 0.0353(9) Uani 1 1 d . . .
C9 C 0.0264(3) 0.44155(19) 0.26673(16) 0.0391(8) Uani 1 1 d . . .
C10 C 0.1107(4) 0.5086(2) 0.29577(19) 0.0494(9) Uani 1 1 d . . .
H10 H 0.1619 0.5101 0.3368 0.059 Uiso 1 1 calc . . .
C11 C 0.1230(5) 0.5724(2) 0.2678(2) 0.0657(12) Uani 1 1 d . . .
H11 H 0.1820 0.6157 0.2894 0.079 Uiso 1 1 calc . . .
C12 C 0.0492(5) 0.5724(3) 0.2085(3) 0.0773(15) Uani 1 1 d . . .
H12 H 0.0566 0.6160 0.1892 0.093 Uiso 1 1 calc . . .
C13 C -0.0361(5) 0.5087(3) 0.1770(2) 0.0721(14) Uani 1 1 d . . .
H13 H -0.0867 0.5085 0.1360 0.087 Uiso 1 1 calc . . .
C14 C -0.0474(4) 0.4442(2) 0.20608(18) 0.0497(10) Uani 1 1 d . . .
H14 H -0.1067 0.4012 0.1841 0.060 Uiso 1 1 calc . . .
C15 C -0.0694(3) 0.29417(19) 0.25582(16) 0.0381(8) Uani 1 1 d . . .
C16 C -0.0318(4) 0.2674(2) 0.19547(17) 0.0468(9) Uani 1 1 d . . .
H16 H 0.0510 0.2898 0.1852 0.056 Uiso 1 1 calc . . .
C17 C -0.1091(4) 0.2104(2) 0.15098(18) 0.0586(10) Uani 1 1 d . . .
H17 H -0.0788 0.1951 0.1115 0.070 Uiso 1 1 calc . . .
C18 C -0.2310(4) 0.1753(2) 0.1636(2) 0.0619(11) Uani 1 1 d . . .
H18 H -0.2858 0.1370 0.1330 0.074 Uiso 1 1 calc . . .
C19 C -0.2702(4) 0.1979(2) 0.2226(2) 0.0548(10) Uani 1 1 d . . .
H19 H -0.3509 0.1735 0.2329 0.066 Uiso 1 1 calc . . .
C20 C -0.1926(3) 0.2560(2) 0.26667(17) 0.0435(8) Uani 1 1 d . . .
H20 H -0.2240 0.2707 0.3059 0.052 Uiso 1 1 calc . . .
C21 C 0.1863(3) 0.35124(17) 0.33123(15) 0.0332(7) Uani 1 1 d . . .
C22 C 0.2557(4) 0.3866(2) 0.39158(17) 0.0437(8) Uani 1 1 d . . .
H22 H 0.2018 0.4165 0.4189 0.052 Uiso 1 1 calc . . .
C23 C 0.4006(4) 0.3794(2) 0.41316(18) 0.0498(9) Uani 1 1 d . . .
H23 H 0.4424 0.4051 0.4539 0.060 Uiso 1 1 calc . . .
C24 C 0.4827(4) 0.3354(2) 0.3756(2) 0.0544(10) Uani 1 1 d . . .
H24 H 0.5808 0.3310 0.3898 0.065 Uiso 1 1 calc . . .
C25 C 0.4184(4) 0.2978(2) 0.3166(2) 0.0492(9) Uani 1 1 d . . .
H25 H 0.4728 0.2664 0.2905 0.059 Uiso 1 1 calc . . .
C26 C 0.2742(3) 0.30549(19) 0.29488(17) 0.0413(8) Uani 1 1 d . . .
H26 H 0.2338 0.2790 0.2542 0.050 Uiso 1 1 calc . . .
C27 C -0.0628(3) 0.39381(18) 0.36680(15) 0.0346(8) Uani 1 1 d . . .
C28 C -0.1213(3) 0.4649(2) 0.38272(16) 0.0416(8) Uani 1 1 d . . .
H28 H -0.1191 0.5009 0.3554 0.050 Uiso 1 1 calc . . .
C29 C -0.1828(4) 0.4851(2) 0.43715(19) 0.0516(10) Uani 1 1 d . . .
H29 H -0.2204 0.5340 0.4461 0.062 Uiso 1 1 calc . . .
C30 C -0.1888(4) 0.4338(2) 0.47782(18) 0.0553(10) Uani 1 1 d . . .
H30 H -0.2294 0.4474 0.5150 0.066 Uiso 1 1 calc . . .
C31 C -0.1345(4) 0.3621(2) 0.46363(17) 0.0513(10) Uani 1 1 d . . .
H31 H -0.1402 0.3259 0.4906 0.062 Uiso 1 1 calc . . .
C32 C -0.0718(3) 0.3433(2) 0.40987(17) 0.0449(9) Uani 1 1 d . . .
H32 H -0.0333 0.2945 0.4017 0.054 Uiso 1 1 calc . . .
C33 C 0.7610(3) 0.82796(18) 0.35471(16) 0.0373(8) Uani 1 1 d . . .
C34 C 0.7644(4) 0.8099(2) 0.41505(18) 0.0467(9) Uani 1 1 d . . .
H34 H 0.7087 0.8379 0.4426 0.056 Uiso 1 1 calc . . .
C35 C 0.8465(4) 0.7521(2) 0.43650(19) 0.0546(10) Uani 1 1 d . . .
H35 H 0.8466 0.7426 0.4779 0.066 Uiso 1 1 calc . . .
C36 C 0.9274(4) 0.7089(2) 0.3971(2) 0.0597(12) Uani 1 1 d . . .
H36 H 0.9809 0.6688 0.4108 0.072 Uiso 1 1 calc . . .
C37 C 0.9285(4) 0.7257(2) 0.3372(2) 0.0558(11) Uani 1 1 d . . .
H37 H 0.9838 0.6969 0.3099 0.067 Uiso 1 1 calc . . .
C38 C 0.8492(3) 0.7842(2) 0.31710(18) 0.0453(9) Uani 1 1 d . . .
H38 H 0.8544 0.7952 0.2765 0.054 Uiso 1 1 calc . . .
C39 C 0.6471(3) 0.8928(2) 0.25374(16) 0.0401(8) Uani 1 1 d . . .
C40 C 0.6190(4) 0.8225(2) 0.21095(19) 0.0529(10) Uani 1 1 d . . .
H40 H 0.6064 0.7771 0.2273 0.064 Uiso 1 1 calc . . .
C41 C 0.6089(4) 0.8169(3) 0.1450(2) 0.0721(13) Uani 1 1 d . . .
H41 H 0.5905 0.7685 0.1182 0.087 Uiso 1 1 calc . . .
C42 C 0.6258(4) 0.8822(4) 0.1196(2) 0.0752(14) Uani 1 1 d . . .
H42 H 0.6198 0.8791 0.0754 0.090 Uiso 1 1 calc . . .
C43 C 0.6514(4) 0.9517(3) 0.1595(2) 0.0691(13) Uani 1 1 d . . .
H43 H 0.6627 0.9967 0.1426 0.083 Uiso 1 1 calc . . .
C44 C 0.6612(3) 0.9572(2) 0.22501(18) 0.0503(10) Uani 1 1 d . . .
H44 H 0.6780 1.0063 0.2509 0.060 Uiso 1 1 calc . . .
C45 C 0.5039(3) 0.88475(18) 0.35275(16) 0.0344(7) Uani 1 1 d . . .
C46 C 0.4741(3) 0.9177(2) 0.41257(16) 0.0416(8) Uani 1 1 d . . .
H46 H 0.5432 0.9525 0.4397 0.050 Uiso 1 1 calc . . .
C47 C 0.3465(4) 0.9012(2) 0.43393(17) 0.0461(9) Uani 1 1 d . . .
H47 H 0.3317 0.9245 0.4747 0.055 Uiso 1 1 calc . . .
C48 C 0.2427(4) 0.8511(2) 0.39544(19) 0.0487(9) Uani 1 1 d . . .
H48 H 0.1568 0.8396 0.4096 0.058 Uiso 1 1 calc . . .
C49 C 0.2665(3) 0.8179(2) 0.33588(18) 0.0452(9) Uani 1 1 d . . .
H49 H 0.1962 0.7835 0.3091 0.054 Uiso 1 1 calc . . .
C50 C 0.3940(3) 0.83484(18) 0.31495(16) 0.0384(8) Uani 1 1 d . . .
H50 H 0.4069 0.8118 0.2738 0.046 Uiso 1 1 calc . . .
C51 C 0.7366(3) 0.98176(18) 0.36938(16) 0.0365(8) Uani 1 1 d . . .
C52 C 0.8736(4) 0.9916(2) 0.40559(17) 0.0435(8) Uani 1 1 d . . .
H52 H 0.9283 0.9480 0.4080 0.052 Uiso 1 1 calc . . .
C53 C 0.9326(4) 1.0633(2) 0.43826(18) 0.0538(10) Uani 1 1 d . . .
H53 H 1.0246 1.0670 0.4628 0.065 Uiso 1 1 calc . . .
C54 C 0.8578(5) 1.1282(2) 0.43487(19) 0.0582(11) Uani 1 1 d . . .
H54 H 0.8982 1.1766 0.4567 0.070 Uiso 1 1 calc . . .
C55 C 0.7234(5) 1.1221(2) 0.3994(2) 0.0572(11) Uani 1 1 d . . .
H55 H 0.6711 1.1664 0.3964 0.069 Uiso 1 1 calc . . .
C56 C 0.6645(4) 1.0498(2) 0.36778(18) 0.0474(9) Uani 1 1 d . . .
H56 H 0.5716 1.0468 0.3442 0.057 Uiso 1 1 calc . . .
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'
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'
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
C01 Co1 C02 97.97(17) . . ?
C01 Co1 C03 96.67(17) . . ?
C02 Co1 C03 106.82(18) . . ?
C01 Co1 C1 101.58(16) . . ?
C02 Co1 C1 141.56(17) . . ?
C03 Co1 C1 103.39(17) . . ?
C01 Co1 C2 103.47(16) . . ?
C02 Co1 C2 103.95(15) . . ?
C03 Co1 C2 140.20(16) . . ?
C1 Co1 C2 39.28(14) . . ?
C01 Co1 Co2 150.66(12) . . ?
C02 Co1 Co2 101.03(13) . . ?
C03 Co1 Co2 98.96(12) . . ?
C1 Co1 Co2 50.59(11) . . ?
C2 Co1 Co2 50.22(10) . . ?
C06 Co2 C04 99.2(2) . . ?
C06 Co2 C05 105.2(3) . . ?
C04 Co2 C05 99.2(2) . . ?
C06 Co2 C2 139.9(2) . . ?
C04 Co2 C2 101.35(17) . . ?
C05 Co2 C2 105.0(2) . . ?
C06 Co2 C1 102.3(2) . . ?
C04 Co2 C1 102.87(18) . . ?
C05 Co2 C1 141.2(2) . . ?
C2 Co2 C1 39.50(14) . . ?
C06 Co2 Co1 99.04(16) . . ?
C04 Co2 Co1 150.64(14) . . ?
C05 Co2 Co1 97.94(15) . . ?
C2 Co2 Co1 50.95(10) . . ?
C1 Co2 Co1 50.62(10) . . ?
C4 N1 C6 107.9(3) . . ?
C4 N1 C3 125.1(3) . . ?
C6 N1 C3 126.6(3) . . ?
C4 N2 C5 108.0(3) . . ?
C4 N2 C7 124.7(3) . . ?
C5 N2 C7 127.3(3) . . ?
H1 C1 C2 143(2) . . ?
H1 C1 Co2 132(2) . . ?
C2 C1 Co2 69.8(2) . . ?
H1 C1 Co1 135(2) . . ?
C2 C1 Co1 70.7(2) . . ?
Co2 C1 Co1 78.78(15) . . ?
C1 C2 C3 140.8(3) . . ?
C1 C2 Co2 70.7(2) . . ?
C3 C2 Co2 135.0(2) . . ?
C1 C2 Co1 70.0(2) . . ?
C3 C2 Co1 133.9(2) . . ?
Co2 C2 Co1 78.83(13) . . ?
N1 C3 C2 109.9(3) . . ?
N1 C4 N2 109.0(3) . . ?
C6 C5 N2 107.1(3) . . ?
C5 C6 N1 108.0(3) . . ?
C8 C7 N2 124.9(4) . . ?
O1 C01 Co1 178.7(4) . . ?
O2 C02 Co1 177.2(4) . . ?
O3 C03 Co1 179.3(4) . . ?
O4 C04 Co2 179.7(5) . . ?
O5 C05 Co2 177.2(6) . . ?
O6 C06 Co2 177.3(7) . . ?
C01B Co1B C03B 98.2(2) . . ?
C01B Co1B C02B 100.3(2) . . ?
C03B Co1B C02B 104.23(18) . . ?
C01B Co1B C1B 100.25(19) . . ?
C03B Co1B C1B 102.12(17) . . ?
C02B Co1B C1B 143.65(17) . . ?
C01B Co1B C2B 101.8(2) . . ?
C03B Co1B C2B 139.25(17) . . ?
C02B Co1B C2B 106.63(16) . . ?
C1B Co1B C2B 39.54(14) . . ?
C01B Co1B Co2B 149.63(17) . . ?
C03B Co1B Co2B 97.66(14) . . ?
C02B Co1B Co2B 100.68(12) . . ?
C1B Co1B Co2B 50.96(11) . . ?
C2B Co1B Co2B 50.98(9) . . ?
C04B Co2B C05B 106.89(18) . . ?
C04B Co2B C06B 95.79(18) . . ?
C05B Co2B C06B 104.57(18) . . ?
C04B Co2B C1B 95.13(17) . . ?
C05B Co2B C1B 138.19(16) . . ?
C06B Co2B C1B 108.09(17) . . ?
C04B Co2B C2B 100.41(16) . . ?
C05B Co2B C2B 100.46(15) . . ?
C06B Co2B C2B 144.65(17) . . ?
C1B Co2B C2B 39.59(15) . . ?
C04B Co2B Co1B 145.61(13) . . ?
C05B Co2B Co1B 98.14(12) . . ?
C06B Co2B Co1B 100.38(13) . . ?
C1B Co2B Co1B 51.01(11) . . ?
C2B Co2B Co1B 51.11(10) . . ?
C4B N1B C6B 107.9(3) . . ?
C4B N1B C3B 125.3(3) . . ?
C6B N1B C3B 126.3(3) . . ?
C4B N2B C5B 108.3(3) . . ?
C4B N2B C7B 122.8(3) . . ?
C5B N2B C7B 128.9(4) . . ?
H1B C1B C2B 142(2) . . ?
H1B C1B Co2B 132(2) . . ?
C2B C1B Co2B 70.3(2) . . ?
H1B C1B Co1B 136(2) . . ?
C2B C1B Co1B 70.4(2) . . ?
Co2B C1B Co1B 78.02(14) . . ?
C1B C2B C3B 141.0(3) . . ?
C1B C2B Co2B 70.2(2) . . ?
C3B C2B Co2B 133.4(3) . . ?
C1B C2B Co1B 70.1(2) . . ?
C3B C2B Co1B 136.2(2) . . ?
Co2B C2B Co1B 77.91(13) . . ?
N1B C3B C2B 110.6(3) . . ?
N2B C4B N1B 109.2(3) . . ?
C6B C5B N2B 107.3(3) . . ?
C5B C6B N1B 107.2(3) . . ?
C8B C7B N2B 122.8(4) . . ?
O1B C01B Co1B 179.2(5) . . ?
O2B C02B Co1B 178.4(4) . . ?
O3B C03B Co1B 178.1(4) . . ?
O4B C04B Co2B 174.4(4) . . ?
O5B C05B Co2B 175.4(3) . . ?
O6B C06B Co2B 177.9(4) . . ?
C15 B1 C27 111.0(3) . . ?
C15 B1 C9 109.1(3) . . ?
C27 B1 C9 109.6(3) . . ?
C15 B1 C21 113.1(3) . . ?
C27 B1 C21 107.9(3) . . ?
C9 B1 C21 105.9(2) . . ?
C51 B2 C39 110.8(3) . . ?
C51 B2 C33 109.2(3) . . ?
C39 B2 C33 110.9(3) . . ?
C51 B2 C45 109.0(3) . . ?
C39 B2 C45 110.8(3) . . ?
C33 B2 C45 105.9(3) . . ?
C14 C9 C10 114.6(3) . . ?
C14 C9 B1 125.2(3) . . ?
C10 C9 B1 120.1(3) . . ?
C11 C10 C9 123.9(4) . . ?
C12 C11 C10 119.5(4) . . ?
C11 C12 C13 120.0(4) . . ?
C12 C13 C14 119.8(4) . . ?
C9 C14 C13 122.1(4) . . ?
C20 C15 C16 113.6(3) . . ?
C20 C15 B1 124.4(3) . . ?
C16 C15 B1 121.8(3) . . ?
C17 C16 C15 123.7(3) . . ?
C16 C17 C18 120.6(4) . . ?
C17 C18 C19 118.0(4) . . ?
C20 C19 C18 120.8(3) . . ?
C19 C20 C15 123.3(3) . . ?
C22 C21 C26 114.2(3) . . ?
C22 C21 B1 121.4(3) . . ?
C26 C21 B1 124.2(3) . . ?
C23 C22 C21 123.1(3) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25 118.5(3) . . ?
C24 C25 C26 120.9(3) . . ?
C25 C26 C21 122.7(3) . . ?
C28 C27 C32 114.7(3) . . ?
C28 C27 B1 125.0(3) . . ?
C32 C27 B1 120.2(3) . . ?
C29 C28 C27 123.0(3) . . ?
C30 C29 C28 120.1(3) . . ?
C29 C30 C31 119.2(3) . . ?
C30 C31 C32 120.0(3) . . ?
C31 C32 C27 123.0(3) . . ?
C34 C33 C38 114.7(3) . . ?
C34 C33 B2 121.4(3) . . ?
C38 C33 B2 123.9(3) . . ?
C33 C34 C35 123.0(3) . . ?
C36 C35 C34 120.1(4) . . ?
C35 C36 C37 118.7(3) . . ?
C36 C37 C38 120.6(4) . . ?
C37 C38 C33 122.8(4) . . ?
C44 C39 C40 114.3(3) . . ?
C44 C39 B2 123.4(3) . . ?
C40 C39 B2 122.2(3) . . ?
C41 C40 C39 123.1(4) . . ?
C42 C41 C40 120.0(4) . . ?
C43 C42 C41 118.7(4) . . ?
C42 C43 C44 121.3(4) . . ?
C43 C44 C39 122.6(4) . . ?
C46 C45 C50 114.7(3) . . ?
C46 C45 B2 122.1(3) . . ?
C50 C45 B2 122.9(3) . . ?
C47 C46 C45 123.1(3) . . ?
C48 C47 C46 120.1(3) . . ?
C47 C48 C49 119.0(3) . . ?
C48 C49 C50 120.5(3) . . ?
C49 C50 C45 122.7(3) . . ?
C56 C51 C52 114.5(3) . . ?
C56 C51 B2 121.6(3) . . ?
C52 C51 B2 123.8(3) . . ?
C53 C52 C51 122.7(3) . . ?
C54 C53 C52 120.4(4) . . ?
C53 C54 C55 119.3(3) . . ?
C54 C55 C56 119.7(4) . . ?
C55 C56 C51 123.3(3) . . ?
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 C01 1.789(4) . ?
Co1 C02 1.806(4) . ?
Co1 C03 1.824(4) . ?
Co1 C1 1.949(4) . ?
Co1 C2 1.957(3) . ?
Co1 Co2 2.4726(7) . ?
Co2 C06 1.790(6) . ?
Co2 C04 1.796(4) . ?
Co2 C05 1.803(5) . ?
Co2 C2 1.937(3) . ?
Co2 C1 1.948(4) . ?
N1 C4 1.319(4) . ?
N1 C6 1.378(4) . ?
N1 C3 1.472(5) . ?
N2 C4 1.332(5) . ?
N2 C5 1.380(4) . ?
N2 C7 1.420(5) . ?
O1 C01 1.135(4) . ?
O2 C02 1.131(4) . ?
O3 C03 1.122(5) . ?
O4 C04 1.126(5) . ?
O5 C05 1.129(6) . ?
O6 C06 1.131(6) . ?
C1 H1 0.94(4) . ?
C1 C2 1.313(5) . ?
C2 C3 1.492(5) . ?
C5 C6 1.328(5) . ?
C7 C8 1.284(6) . ?
Co1B C01B 1.747(5) . ?
Co1B C03B 1.809(5) . ?
Co1B C02B 1.813(4) . ?
Co1B C1B 1.952(4) . ?
Co1B C2B 1.955(4) . ?
Co1B Co2B 2.4562(7) . ?
Co2B C04B 1.790(4) . ?
Co2B C05B 1.807(4) . ?
Co2B C06B 1.817(4) . ?
Co2B C1B 1.950(4) . ?
Co2B C2B 1.951(3) . ?
N1B C4B 1.325(4) . ?
N1B C6B 1.377(5) . ?
N1B C3B 1.471(5) . ?
N2B C4B 1.315(5) . ?
N2B C5B 1.374(5) . ?
N2B C7B 1.446(5) . ?
O1B C01B 1.145(5) . ?
O2B C02B 1.133(4) . ?
O3B C03B 1.147(5) . ?
O4B C04B 1.135(5) . ?
O5B C05B 1.130(4) . ?
O6B C06B 1.133(5) . ?
C1B H1B 0.90(4) . ?
C1B C2B 1.321(5) . ?
C2B C3B 1.496(5) . ?
C5B C6B 1.335(6) . ?
C7B C8B 1.254(6) . ?
B1 C15 1.643(5) . ?
B1 C27 1.645(5) . ?
B1 C9 1.652(5) . ?
B1 C21 1.661(5) . ?
B2 C51 1.643(5) . ?
B2 C39 1.652(5) . ?
B2 C33 1.656(5) . ?
B2 C45 1.659(5) . ?
C9 C14 1.397(5) . ?
C9 C10 1.401(5) . ?
C10 C11 1.374(5) . ?
C11 C12 1.362(7) . ?
C12 C13 1.376(7) . ?
C13 C14 1.400(6) . ?
C15 C20 1.400(5) . ?
C15 C16 1.412(5) . ?
C16 C17 1.370(5) . ?
C17 C18 1.379(6) . ?
C18 C19 1.380(6) . ?
C19 C20 1.379(5) . ?
C21 C22 1.399(5) . ?
C21 C26 1.405(4) . ?
C22 C23 1.393(5) . ?
C23 C24 1.368(5) . ?
C24 C25 1.374(5) . ?
C25 C26 1.388(5) . ?
C27 C28 1.390(4) . ?
C27 C32 1.404(5) . ?
C28 C29 1.389(5) . ?
C29 C30 1.370(6) . ?
C30 C31 1.378(5) . ?
C31 C32 1.380(5) . ?
C33 C34 1.392(5) . ?
C33 C38 1.406(5) . ?
C34 C35 1.394(5) . ?
C35 C36 1.376(6) . ?
C36 C37 1.379(6) . ?
C37 C38 1.379(5) . ?
C39 C44 1.397(5) . ?
C39 C40 1.403(5) . ?
C40 C41 1.402(6) . ?
C41 C42 1.372(7) . ?
C42 C43 1.362(7) . ?
C43 C44 1.392(6) . ?
C45 C46 1.397(5) . ?
C45 C50 1.400(4) . ?
C46 C47 1.396(5) . ?
C47 C48 1.373(5) . ?
C48 C49 1.374(5) . ?
C49 C50 1.393(5) . ?
C51 C56 1.395(5) . ?
C51 C52 1.396(5) . ?
C52 C53 1.391(5) . ?
C53 C54 1.365(6) . ?
C54 C55 1.370(6) . ?
C55 C56 1.393(5) . ?
