#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323383.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_4323383
loop_
_publ_author_name
'Andreas Kremer-Aach'
'Wolfgang Kläui'
'Ralf Bell'
'Angela Strerath'
'Hartmut Wunderlich'
'Dietrich Mootz'
_publ_contact_author
; Prof. Dr. W. Kläui
  Institut für Anorganische Chemie und Strukturchemie
  Heinrich-Heine-Universität Düsseldorf
  Universitätsstr. 1
  D-40225 Düsseldorf
  Germany
;
_publ_contact_author_email       KLAEUI@UNI-DUESSELDORF.DE
_publ_contact_author_fax         '049 211 8112287'
_publ_contact_author_phone       '049 211 8112286'
_publ_section_title
;
 Cobalt as a Probe for Zinc in Metalloenzyme Model Compounds? A Comparison
 of Spectroscopic Features and Coordination Geometry of Four- and
 Five-Coordinate Complexes. Crystal and Molecular Structures of
 [Co(η³-TpPh)(η²-TpPh)], [(η³-TpPh)Zn(anthranilate)], and
 [(η³-TpPh)M(η²-acac)] (TpPh =
 Hydrotris(3-phenylpyrazol-1-yl)borate, acac = Pentane-2,4-dionate, and M
 = Zn, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1552
_journal_page_last               1563
_journal_paper_doi               10.1021/ic961434r
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'see paper'
_chemical_formula_sum            'C54 H44 B2 Co N12'
_chemical_formula_weight         941.56
_chemical_name_systematic
; 
 Bis[hydrotris(3-phenylpyrazol-1-yl)borato]cobalt(II) 
;
_space_group_IT_number           14
_symmetry_cell_setting           'monoclinic second setting'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.690(5)
_cell_length_b                   34.243(15)
_cell_length_c                   12.923(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.5
_cell_volume                     4703(3)
_computing_cell_refinement       'Siemens P3V'
_computing_data_collection       'Siemens P3V'
_computing_data_reduction        'SHELXTL PLUS Release 4.21/V'
_computing_molecular_graphics    'SHELXTL PLUS Release 4.21/V'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL PLUS Release 4.21/V'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       ω:2θ-scan
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8749
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        'less 1%'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.417
_exptl_crystal_colour            blood-red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.961
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    free
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.858
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         15.000
_refine_ls_shift/esd_mean        0.215
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0664P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2197
_refine_ls_wR_factor_obs         0.0990
_reflns_number_observed          5343
_reflns_number_total             8291
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961434r_1.cif
_cod_data_source_block           col2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0664P)^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^)+(0.0664P)^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_original_cell_volume        4703.2(33)
_cod_database_code               4323383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Co Co 0.22057(4) 0.140017(12) 0.37735(3) 0.03666(13) Uani 1 d . .
B1 B -0.0463(4) 0.15950(12) 0.4360(3) 0.0470(9) Uani 1 d . .
B2 B 0.4044(3) 0.11873(11) 0.2576(3) 0.0437(9) Uani 1 d . .
N11 N 0.0539(2) 0.16793(8) 0.5287(2) 0.0496(7) Uani 1 d . .
N12 N 0.1784(2) 0.16083(8) 0.5227(2) 0.0437(6) Uani 1 d . .
N21 N -0.0198(2) 0.18338(8) 0.3405(2) 0.0463(6) Uani 1 d . .
N22 N 0.0837(2) 0.17614(7) 0.2908(2) 0.0417(6) Uani 1 d . .
N31 N -0.0427(2) 0.11592(8) 0.4077(2) 0.0443(6) Uani 1 d . .
N32 N 0.0632(2) 0.09866(7) 0.3770(2) 0.0388(6) Uani 1 d . .
N42 N 0.3499(2) 0.09521(7) 0.4288(2) 0.0363(6) Uani 1 d . .
N41 N 0.4341(2) 0.09411(7) 0.3565(2) 0.0388(6) Uani 1 d . .
N52 N 0.3628(2) 0.18200(7) 0.3358(2) 0.0403(6) Uani 1 d . .
N51 N 0.4405(2) 0.16141(8) 0.2785(2) 0.0439(6) Uani 1 d . .
N62 N 0.5925(2) 0.10087(8) 0.1694(2) 0.0491(7) Uani 1 d . .
N61 N 0.4642(2) 0.10151(8) 0.1672(2) 0.0468(7) Uani 1 d . .
C11 C 0.2378(3) 0.16639(10) 0.6192(3) 0.0523(9) Uani 1 d . .
C12 C 0.1496(4) 0.17665(14) 0.6855(3) 0.0771(13) Uani 1 d . .
C13 C 0.0371(4) 0.17758(13) 0.6268(3) 0.0718(12) Uani 1 d . .
C14 C 0.3729(3) 0.15887(10) 0.6481(2) 0.0500(8) Uani 1 d . .
C15 C 0.4646(4) 0.16716(12) 0.5842(3) 0.0626(10) Uani 1 d . .
C16 C 0.5896(4) 0.15913(14) 0.6154(4) 0.0758(12) Uani 1 d . .
C17 C 0.6255(5) 0.14379(15) 0.7116(4) 0.0838(13) Uani 1 d . .
C18 C 0.5367(5) 0.1355(2) 0.7762(4) 0.0877(15) Uani 1 d . .
C19 C 0.4120(4) 0.14251(13) 0.7451(3) 0.0718(11) Uani 1 d . .
C21 C 0.0776(3) 0.20139(9) 0.2101(3) 0.0487(8) Uani 1 d . .
C22 C -0.0301(4) 0.22437(13) 0.2103(3) 0.0677(11) Uani 1 d . .
C23 C -0.0878(4) 0.21237(11) 0.2917(3) 0.0611(10) Uani 1 d . .
C24 C 0.1687(3) 0.20266(10) 0.1316(2) 0.0489(8) Uani 1 d . .
C25 C 0.1972(4) 0.17023(13) 0.0767(3) 0.0647(11) Uani 1 d . .
C26 C 0.2752(4) 0.1731(2) -0.0021(3) 0.0766(13) Uani 1 d . .
C27 C 0.3241(4) 0.2075(2) -0.0264(4) 0.0837(14) Uani 1 d . .
C28 C 0.2981(6) 0.2396(2) 0.0274(4) 0.104(2) Uani 1 d . .
C29 C 0.2193(5) 0.23766(14) 0.1065(3) 0.0870(15) Uani 1 d . .
C31 C 0.0337(3) 0.06035(9) 0.3642(2) 0.0422(7) Uani 1 d . .
C32 C -0.0891(3) 0.05418(12) 0.3854(3) 0.0571(10) Uani 1 d . .
C33 C -0.1334(3) 0.08934(12) 0.4118(3) 0.0572(10) Uani 1 d . .
C34 C 0.1215(3) 0.03007(9) 0.3355(2) 0.0438(7) Uani 1 d . .
C35 C 0.1131(4) -0.00721(11) 0.3764(3) 0.0619(10) Uani 1 d . .
C36 C 0.1913(4) -0.03689(12) 0.3509(3) 0.0710(12) Uani 1 d . .
C37 C 0.2796(4) -0.03012(12) 0.2858(3) 0.0635(10) Uani 1 d . .
C38 C 0.2906(3) 0.00670(11) 0.2435(3) 0.0558(9) Uani 1 d . .
C39 C 0.2111(3) 0.03620(11) 0.2683(3) 0.0472(8) Uani 1 d . .
C41 C 0.3902(3) 0.06874(9) 0.5031(2) 0.0413(7) Uani 1 d . .
C42 C 0.5019(3) 0.05199(11) 0.4775(3) 0.0509(9) Uani 1 d . .
C43 C 0.5252(3) 0.06826(10) 0.3860(3) 0.0486(8) Uani 1 d . .
C44 C 0.3251(3) 0.05865(9) 0.5946(2) 0.0449(8) Uani 1 d . .
C45 C 0.3825(4) 0.03316(11) 0.6687(3) 0.0583(10) Uani 1 d . .
C46 C 0.3266(4) 0.02245(13) 0.7556(3) 0.0708(11) Uani 1 d . .
C47 C 0.2122(4) 0.03755(13) 0.7722(3) 0.0728(12) Uani 1 d . .
C48 C 0.1520(4) 0.06261(12) 0.6997(3) 0.0641(10) Uani 1 d . .
C49 C 0.2065(3) 0.07243(11) 0.6114(3) 0.0524(9) Uani 1 d . .
C51 C 0.4095(3) 0.21882(9) 0.3431(2) 0.0461(8) Uani 1 d . .
C52 C 0.5152(4) 0.22083(12) 0.2907(3) 0.0653(11) Uani 1 d . .
C53 C 0.5328(4) 0.18427(11) 0.2520(3) 0.0606(10) Uani 1 d . .
C54 C 0.3512(3) 0.25113(9) 0.3956(2) 0.0462(8) Uani 1 d . .
C55 C 0.2361(4) 0.24811(12) 0.4341(3) 0.0631(10) Uani 1 d . .
C56 C 0.1842(4) 0.27956(12) 0.4825(4) 0.0707(11) Uani 1 d . .
C57 C 0.2459(4) 0.31432(12) 0.4914(4) 0.0716(12) Uani 1 d . .
C58 C 0.3604(5) 0.31779(14) 0.4548(4) 0.0821(14) Uani 1 d . .
C59 C 0.4125(4) 0.28672(12) 0.4080(3) 0.0682(11) Uani 1 d . .
C61 C 0.6166(3) 0.08087(10) 0.0854(2) 0.0463(8) Uani 1 d . .
C62 C 0.5045(4) 0.06886(12) 0.0286(3) 0.0605(10) Uani 1 d . .
C63 C 0.4109(3) 0.08220(11) 0.0829(3) 0.0569(9) Uani 1 d . .
C64 C 0.7475(3) 0.07507(10) 0.0632(2) 0.0495(8) Uani 1 d . .
C65 C 0.8465(3) 0.09205(11) 0.1245(3) 0.0556(9) Uani 1 d . .
C66 C 0.9683(4) 0.08642(13) 0.1037(3) 0.0667(11) Uani 1 d . .
C67 C 0.9945(5) 0.0640(2) 0.0225(4) 0.100(2) Uani 1 d . .
C68 C 0.8984(4) 0.0464(2) -0.0372(3) 0.117(2) Uani 1 d . .
C69 C 0.7759(4) 0.0523(2) -0.0174(4) 0.102(2) Uani 1 d . .
H1 H -0.1397(26) 0.1677(8) 0.4586(21) 0.046(8) Uiso 1 d . .
H2 H 0.2961(23) 0.1172(7) 0.2401(19) 0.028(7) Uiso 1 d . .
H12 H 0.1639(34) 0.1807(11) 0.7529(31) 0.071(12) Uiso 1 d . .
H13 H -0.0477(36) 0.1814(11) 0.6467(29) 0.079(12) Uiso 1 d . .
H15 H 0.4411(30) 0.1794(10) 0.5166(28) 0.061(10) Uiso 1 d . .
H16 H 0.6493(35) 0.1658(11) 0.5705(30) 0.076(12) Uiso 1 d . .
H17 H 0.7174(42) 0.1407(12) 0.7313(33) 0.099(15) Uiso 1 d . .
H18 H 0.5693(40) 0.1257(13) 0.8409(36) 0.100(15) Uiso 1 d . .
H19 H 0.3431(33) 0.1358(10) 0.7885(27) 0.064(11) Uiso 1 d . .
H22 H -0.0539(33) 0.2429(11) 0.1634(30) 0.076(12) Uiso 1 d . .
H23 H -0.1634(32) 0.2189(10) 0.3191(26) 0.063(10) Uiso 1 d . .
H25 H 0.1590(37) 0.1470(12) 0.0972(31) 0.089(14) Uiso 1 d . .
H26 H 0.2954(43) 0.1506(14) -0.0337(36) 0.106(18) Uiso 1 d . .
H27 H 0.3817(34) 0.2098(11) -0.0827(29) 0.077(11) Uiso 1 d . .
H28 H 0.3240(41) 0.2640(14) 0.0132(35) 0.099(16) Uiso 1 d . .
H29 H 0.2060(35) 0.2600(12) 0.1494(31) 0.080(13) Uiso 1 d . .
H32 H -0.1348(31) 0.0311(10) 0.3748(26) 0.064(11) Uiso 1 d . .
H33 H -0.2052(29) 0.0962(9) 0.4345(24) 0.049(9) Uiso 1 d . .
H35 H 0.0472(35) -0.0125(11) 0.4192(29) 0.081(12) Uiso 1 d . .
H36 H 0.1771(32) -0.0616(11) 0.3795(27) 0.070(11) Uiso 1 d . .
H37 H 0.3346(35) -0.0498(11) 0.2642(29) 0.074(12) Uiso 1 d . .
H38 H 0.3592(28) 0.0116(9) 0.1961(23) 0.049(9) Uiso 1 d . .
H39 H 0.2146(28) 0.0598(10) 0.2359(25) 0.052(10) Uiso 1 d . .
H42 H 0.5500(30) 0.0339(10) 0.5183(25) 0.056(10) Uiso 1 d . .
H43 H 0.5841(29) 0.0641(9) 0.3418(25) 0.052(9) Uiso 1 d . .
H45 H 0.4584(33) 0.0235(10) 0.6590(26) 0.064(11) Uiso 1 d . .
H46 H 0.3656(38) 0.0028(13) 0.8026(34) 0.100(15) Uiso 1 d . .
H47 H 0.1696(35) 0.0304(11) 0.8295(31) 0.085(12) Uiso 1 d . .
H48 H 0.0718(33) 0.0734(10) 0.7089(27) 0.065(11) Uiso 1 d . .
H49 H 0.1656(30) 0.0890(10) 0.5623(26) 0.059(10) Uiso 1 d . .
H52 H 0.5688(35) 0.2417(12) 0.2863(30) 0.085(13) Uiso 1 d . .
H53 H 0.5952(29) 0.1739(9) 0.2098(24) 0.051(9) Uiso 1 d . .
H55 H 0.1905(30) 0.2274(10) 0.4273(26) 0.053(10) Uiso 1 d . .
H56 H 0.1090(37) 0.2762(11) 0.5140(30) 0.079(13) Uiso 1 d . .
H57 H 0.2127(36) 0.3350(12) 0.5254(31) 0.080(13) Uiso 1 d . .
H58 H 0.4004(39) 0.3420(14) 0.4541(33) 0.098(15) Uiso 1 d . .
H59 H 0.4943(37) 0.2891(11) 0.3830(30) 0.081(13) Uiso 1 d . .
H62 H 0.4911(29) 0.0551(9) -0.0371(26) 0.058(10) Uiso 1 d . .
H63 H 0.3157(32) 0.0796(10) 0.0665(26) 0.066(10) Uiso 1 d . .
H65 H 0.8285(34) 0.1096(11) 0.1783(30) 0.085(13) Uiso 1 d . .
H66 H 1.0345(34) 0.0969(11) 0.1476(28) 0.071(12) Uiso 1 d . .
H67 H 1.0694(43) 0.0608(14) 0.0018(37) 0.114(18) Uiso 1 d . .
H68 H 0.9115(35) 0.0305(11) -0.0951(31) 0.127(12) Uiso 1 d . .
H69 H 0.7110(44) 0.0359(13) -0.0483(36) 0.108(16) Uiso 1 d . .
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'
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
N12 Co N42 99.19(10) . . ?
N12 Co N22 94.09(10) . . ?
N42 Co N22 165.42(9) . . ?
N12 Co N32 89.00(10) . . ?
N42 Co N32 90.44(10) . . ?
N22 Co N32 83.75(10) . . ?
N12 Co N52 102.50(10) . . ?
N42 Co N52 96.01(10) . . ?
N22 Co N52 86.92(10) . . ?
N32 Co N52 165.69(9) . . ?
C13 N11 N12 109.2(3) . . ?
C13 N11 B1 128.8(3) . . ?
N12 N11 B1 121.4(2) . . ?
C11 N12 N11 106.7(2) . . ?
C11 N12 Co 138.4(2) . . ?
N11 N12 Co 114.5(2) . . ?
C23 N21 N22 109.8(3) . . ?
C23 N21 B1 129.4(3) . . ?
N22 N21 B1 120.9(2) . . ?
C21 N22 N21 105.9(2) . . ?
C21 N22 Co 138.4(2) . . ?
N21 N22 Co 113.8(2) . . ?
C33 N31 N32 110.0(3) . . ?
C33 N31 B1 128.0(3) . . ?
N32 N31 B1 122.0(2) . . ?
C31 N32 N31 105.3(2) . . ?
C31 N32 Co 142.3(2) . . ?
N31 N32 Co 112.1(2) . . ?
C41 N42 N41 106.5(2) . . ?
C41 N42 Co 148.3(2) . . ?
N41 N42 Co 105.1(2) . . ?
C43 N41 N42 109.6(3) . . ?
C43 N41 B2 132.7(3) . . ?
N42 N41 B2 117.5(2) . . ?
C51 N52 N51 106.1(2) . . ?
C51 N52 Co 148.1(2) . . ?
N51 N52 Co 105.7(2) . . ?
C53 N51 N52 110.3(3) . . ?
C53 N51 B2 134.1(3) . . ?
N52 N51 B2 115.6(2) . . ?
C61 N62 N61 105.8(3) . . ?
C63 N61 N62 110.1(3) . . ?
C63 N61 B2 129.7(3) . . ?
N62 N61 B2 119.8(3) . . ?
N12 C11 C12 108.9(3) . . ?
N12 C11 C14 124.0(3) . . ?
C12 C11 C14 126.9(3) . . ?
C13 C12 C11 106.5(4) . . ?
N11 C13 C12 108.8(4) . . ?
C15 C14 C19 117.2(4) . . ?
C15 C14 C11 123.5(3) . . ?
C19 C14 C11 119.3(3) . . ?
C14 C15 C16 120.9(4) . . ?
C17 C16 C15 120.7(4) . . ?
C18 C17 C16 119.5(5) . . ?
C17 C18 C19 120.3(5) . . ?
C18 C19 C14 121.5(4) . . ?
N22 C21 C22 109.3(3) . . ?
N22 C21 C24 124.5(3) . . ?
C22 C21 C24 126.1(3) . . ?
C23 C22 C21 106.2(3) . . ?
C22 C23 N21 108.9(3) . . ?
C25 C24 C29 118.1(4) . . ?
C25 C24 C21 122.0(3) . . ?
C29 C24 C21 119.6(4) . . ?
C24 C25 C26 120.6(4) . . ?
C27 C26 C25 120.9(5) . . ?
C26 C27 C28 119.4(4) . . ?
C27 C28 C29 120.9(5) . . ?
C24 C29 C28 120.1(5) . . ?
N32 C31 C32 109.6(3) . . ?
N32 C31 C34 124.5(3) . . ?
C32 C31 C34 125.8(3) . . ?
C33 C32 C31 106.2(3) . . ?
N31 C33 C32 108.8(3) . . ?
C39 C34 C35 117.3(3) . . ?
C39 C34 C31 123.9(3) . . ?
C35 C34 C31 118.8(3) . . ?
C36 C35 C34 121.4(4) . . ?
C37 C36 C35 120.3(4) . . ?
C36 C37 C38 119.8(4) . . ?
C39 C38 C37 119.6(4) . . ?
C34 C39 C38 121.5(3) . . ?
N42 C41 C42 108.8(3) . . ?
N42 C41 C44 125.6(3) . . ?
C42 C41 C44 125.6(3) . . ?
C43 C42 C41 106.3(3) . . ?
N41 C43 C42 108.8(3) . . ?
C45 C44 C49 116.7(3) . . ?
C45 C44 C41 119.2(3) . . ?
C49 C44 C41 124.1(3) . . ?
C46 C45 C44 122.1(4) . . ?
C47 C46 C45 120.1(4) . . ?
C46 C47 C48 119.3(4) . . ?
C49 C48 C47 120.5(4) . . ?
C48 C49 C44 121.3(4) . . ?
N52 C51 C52 109.1(3) . . ?
N52 C51 C54 124.1(3) . . ?
C52 C51 C54 126.8(3) . . ?
C53 C52 C51 106.6(3) . . ?
N51 C53 C52 108.0(3) . . ?
C55 C54 C59 116.9(3) . . ?
C55 C54 C51 123.2(3) . . ?
C59 C54 C51 119.8(3) . . ?
C54 C55 C56 121.3(4) . . ?
C57 C56 C55 120.1(4) . . ?
C56 C57 C58 119.5(4) . . ?
C57 C58 C59 120.5(4) . . ?
C58 C59 C54 121.6(4) . . ?
N62 C61 C62 110.4(3) . . ?
N62 C61 C64 120.0(3) . . ?
C62 C61 C64 129.5(3) . . ?
C63 C62 C61 105.5(3) . . ?
N61 C63 C62 108.1(3) . . ?
C69 C64 C65 117.4(3) . . ?
C69 C64 C61 121.4(3) . . ?
C65 C64 C61 121.2(3) . . ?
C66 C65 C64 121.0(4) . . ?
C67 C66 C65 120.8(4) . . ?
C66 C67 C68 119.1(4) . . ?
C67 C68 C69 120.4(4) . . ?
C64 C69 C68 121.4(4) . . ?
N21 B1 N31 108.4(3) . . ?
N21 B1 N11 110.6(3) . . ?
N31 B1 N11 109.4(3) . . ?
N61 B2 N51 113.0(3) . . ?
N61 B2 N41 111.2(3) . . ?
N51 B2 N41 110.6(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
Co N12 2.103(2) . ?
Co N42 2.124(2) . ?
Co N22 2.138(3) . ?
Co N32 2.199(2) . ?
Co N52 2.201(2) . ?
N11 C13 1.341(4) . ?
N11 N12 1.364(3) . ?
N11 B1 1.546(5) . ?
N12 C11 1.350(4) . ?
N21 C23 1.346(4) . ?
N21 N22 1.361(3) . ?
N21 B1 1.531(5) . ?
N22 C21 1.350(4) . ?
N31 C33 1.335(4) . ?
N31 N32 1.372(3) . ?
N31 B1 1.538(5) . ?
N32 C31 1.355(4) . ?
N42 C41 1.356(4) . ?
N42 N41 1.366(3) . ?
N41 C43 1.341(4) . ?
N41 B2 1.536(4) . ?
N52 C51 1.356(4) . ?
N52 N51 1.367(3) . ?
N51 C53 1.333(4) . ?
N51 B2 1.528(4) . ?
N62 C61 1.331(4) . ?
N62 N61 1.369(3) . ?
N61 C63 1.348(4) . ?
N61 B2 1.510(4) . ?
C11 C12 1.385(5) . ?
C11 C14 1.475(5) . ?
C12 C13 1.352(6) . ?
C14 C15 1.378(5) . ?
C14 C19 1.395(5) . ?
C15 C16 1.381(6) . ?
C16 C17 1.366(6) . ?
C17 C18 1.360(7) . ?
C18 C19 1.371(6) . ?
C21 C22 1.394(5) . ?
C21 C24 1.480(4) . ?
C22 C23 1.339(5) . ?
C24 C25 1.370(5) . ?
C24 C29 1.368(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.342(6) . ?
C27 C28 1.345(7) . ?
C28 C29 1.394(6) . ?
C31 C32 1.386(4) . ?
C31 C34 1.473(4) . ?
C32 C33 1.351(5) . ?
C34 C39 1.376(4) . ?
C34 C35 1.388(5) . ?
C35 C36 1.379(5) . ?
C36 C37 1.350(5) . ?
C37 C38 1.384(5) . ?
C38 C39 1.380(5) . ?
C41 C42 1.396(4) . ?
C41 C44 1.476(4) . ?
C42 C43 1.355(5) . ?
C44 C45 1.389(5) . ?
C44 C49 1.392(5) . ?
C45 C46 1.377(5) . ?
C46 C47 1.366(6) . ?
C47 C48 1.378(6) . ?
C48 C49 1.378(5) . ?
C51 C52 1.381(5) . ?
C51 C54 1.470(4) . ?
C52 C53 1.369(5) . ?
C54 C55 1.380(5) . ?
C54 C59 1.384(5) . ?
C55 C56 1.391(5) . ?
C56 C57 1.359(6) . ?
C57 C58 1.364(6) . ?
C58 C59 1.371(6) . ?
C61 C62 1.398(5) . ?
C61 C64 1.472(4) . ?
C62 C63 1.362(5) . ?
C64 C69 1.361(5) . ?
C64 C65 1.380(5) . ?
C65 C66 1.371(5) . ?
C66 C67 1.353(6) . ?
C67 C68 1.358(6) . ?
C68 C69 1.376(5) . ?
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
C13 N11 N12 C11 -0.1(4) . . . . ?
B1 N11 N12 C11 -172.3(3) . . . . ?
C13 N11 N12 Co 174.4(3) . . . . ?
B1 N11 N12 Co 2.3(4) . . . . ?
N42 Co N12 C11 35.6(3) . . . . ?
N22 Co N12 C11 -150.4(3) . . . . ?
N32 Co N12 C11 125.9(3) . . . . ?
N52 Co N12 C11 -62.7(3) . . . . ?
N42 Co N12 N11 -136.5(2) . . . . ?
N22 Co N12 N11 37.4(2) . . . . ?
N32 Co N12 N11 -46.2(2) . . . . ?
N52 Co N12 N11 125.2(2) . . . . ?
C23 N21 N22 C21 -0.1(4) . . . . ?
B1 N21 N22 C21 178.8(3) . . . . ?
C23 N21 N22 Co 167.3(2) . . . . ?
B1 N21 N22 Co -13.8(3) . . . . ?
N12 Co N22 C21 129.6(3) . . . . ?
N42 Co N22 C21 -74.8(5) . . . . ?
N32 Co N22 C21 -141.8(3) . . . . ?
N52 Co N22 C21 27.3(3) . . . . ?
N12 Co N22 N21 -31.8(2) . . . . ?
N42 Co N22 N21 123.8(4) . . . . ?
N32 Co N22 N21 56.7(2) . . . . ?
N52 Co N22 N21 -134.1(2) . . . . ?
C33 N31 N32 C31 -0.9(3) . . . . ?
B1 N31 N32 C31 176.9(3) . . . . ?
C33 N31 N32 Co -176.6(2) . . . . ?
B1 N31 N32 Co 1.1(3) . . . . ?
N12 Co N32 C31 -128.7(3) . . . . ?
N42 Co N32 C31 -29.5(3) . . . . ?
N22 Co N32 C31 137.1(3) . . . . ?
N52 Co N32 C31 87.5(5) . . . . ?
N12 Co N32 N31 44.6(2) . . . . ?
N42 Co N32 N31 143.8(2) . . . . ?
N22 Co N32 N31 -49.6(2) . . . . ?
N52 Co N32 N31 -99.2(4) . . . . ?
N12 Co N42 C41 27.6(4) . . . . ?
N22 Co N42 C41 -127.7(4) . . . . ?
N32 Co N42 C41 -61.4(4) . . . . ?
N52 Co N42 C41 131.4(4) . . . . ?
N12 Co N42 N41 -147.0(2) . . . . ?
N22 Co N42 N41 57.7(4) . . . . ?
N32 Co N42 N41 123.9(2) . . . . ?
N52 Co N42 N41 -43.3(2) . . . . ?
C41 N42 N41 C43 -1.2(3) . . . . ?
Co N42 N41 C43 175.9(2) . . . . ?
C41 N42 N41 B2 174.4(3) . . . . ?
Co N42 N41 B2 -8.5(3) . . . . ?
N12 Co N52 C51 -29.4(4) . . . . ?
N42 Co N52 C51 -130.2(4) . . . . ?
N22 Co N52 C51 64.1(4) . . . . ?
N32 Co N52 C51 113.5(5) . . . . ?
N12 Co N52 N51 148.5(2) . . . . ?
N42 Co N52 N51 47.7(2) . . . . ?
N22 Co N52 N51 -118.0(2) . . . . ?
N32 Co N52 N51 -68.7(4) . . . . ?
C51 N52 N51 C53 0.7(4) . . . . ?
Co N52 N51 C53 -178.2(2) . . . . ?
C51 N52 N51 B2 -178.7(3) . . . . ?
Co N52 N51 B2 2.5(3) . . . . ?
C61 N62 N61 C63 -0.1(4) . . . . ?
C61 N62 N61 B2 174.1(3) . . . . ?
N11 N12 C11 C12 0.5(4) . . . . ?
Co N12 C11 C12 -172.0(3) . . . . ?
N11 N12 C11 C14 175.3(3) . . . . ?
Co N12 C11 C14 2.8(6) . . . . ?
N12 C11 C12 C13 -0.7(5) . . . . ?
C14 C11 C12 C13 -175.3(4) . . . . ?
N12 N11 C13 C12 -0.3(5) . . . . ?
B1 N11 C13 C12 171.1(4) . . . . ?
C11 C12 C13 N11 0.6(5) . . . . ?
N12 C11 C14 C15 38.7(5) . . . . ?
C12 C11 C14 C15 -147.5(4) . . . . ?
N12 C11 C14 C19 -141.4(4) . . . . ?
C12 C11 C14 C19 32.5(6) . . . . ?
C19 C14 C15 C16 0.6(6) . . . . ?
C11 C14 C15 C16 -179.4(4) . . . . ?
C14 C15 C16 C17 -1.9(7) . . . . ?
C15 C16 C17 C18 1.5(8) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C17 C18 C19 C14 -1.4(7) . . . . ?
C15 C14 C19 C18 1.0(6) . . . . ?
C11 C14 C19 C18 -179.0(4) . . . . ?
N21 N22 C21 C22 0.2(4) . . . . ?
Co N22 C21 C22 -162.2(3) . . . . ?
N21 N22 C21 C24 -177.1(3) . . . . ?
Co N22 C21 C24 20.5(5) . . . . ?
N22 C21 C22 C23 -0.2(5) . . . . ?
C24 C21 C22 C23 177.0(3) . . . . ?
C21 C22 C23 N21 0.2(5) . . . . ?
N22 N21 C23 C22 -0.1(4) . . . . ?
B1 N21 C23 C22 -178.9(4) . . . . ?
N22 C21 C24 C25 53.6(5) . . . . ?
C22 C21 C24 C25 -123.2(4) . . . . ?
N22 C21 C24 C29 -131.7(4) . . . . ?
C22 C21 C24 C29 51.5(6) . . . . ?
C29 C24 C25 C26 0.0(6) . . . . ?
C21 C24 C25 C26 174.8(4) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C25 C26 C27 C28 0.8(8) . . . . ?
C26 C27 C28 C29 -1.2(9) . . . . ?
C25 C24 C29 C28 -0.4(7) . . . . ?
C21 C24 C29 C28 -175.4(4) . . . . ?
C27 C28 C29 C24 1.0(9) . . . . ?
N31 N32 C31 C32 0.7(3) . . . . ?
Co N32 C31 C32 174.3(3) . . . . ?
N31 N32 C31 C34 -177.4(3) . . . . ?
Co N32 C31 C34 -3.8(5) . . . . ?
N32 C31 C32 C33 -0.3(4) . . . . ?
C34 C31 C32 C33 177.8(3) . . . . ?
N32 N31 C33 C32 0.7(4) . . . . ?
B1 N31 C33 C32 -176.9(3) . . . . ?
C31 C32 C33 N31 -0.3(4) . . . . ?
N32 C31 C34 C39 -35.9(5) . . . . ?
C32 C31 C34 C39 146.3(4) . . . . ?
N32 C31 C34 C35 145.3(3) . . . . ?
C32 C31 C34 C35 -32.5(5) . . . . ?
C39 C34 C35 C36 0.0(6) . . . . ?
C31 C34 C35 C36 178.9(4) . . . . ?
C34 C35 C36 C37 0.7(7) . . . . ?
C35 C36 C37 C38 -0.8(6) . . . . ?
C36 C37 C38 C39 0.0(6) . . . . ?
C35 C34 C39 C38 -0.8(5) . . . . ?
C31 C34 C39 C38 -179.6(3) . . . . ?
C37 C38 C39 C34 0.8(5) . . . . ?
N41 N42 C41 C42 1.6(3) . . . . ?
Co N42 C41 C42 -173.0(3) . . . . ?
N41 N42 C41 C44 -177.2(3) . . . . ?
Co N42 C41 C44 8.2(6) . . . . ?
N42 C41 C42 C43 -1.4(4) . . . . ?
C44 C41 C42 C43 177.3(3) . . . . ?
N42 N41 C43 C42 0.3(4) . . . . ?
B2 N41 C43 C42 -174.4(3) . . . . ?
C41 C42 C43 N41 0.7(4) . . . . ?
N42 C41 C44 C45 -175.0(3) . . . . ?
C42 C41 C44 C45 6.5(5) . . . . ?
N42 C41 C44 C49 6.6(5) . . . . ?
C42 C41 C44 C49 -172.0(3) . . . . ?
C49 C44 C45 C46 -1.1(5) . . . . ?
C41 C44 C45 C46 -179.7(3) . . . . ?
C44 C45 C46 C47 -1.4(6) . . . . ?
C45 C46 C47 C48 2.0(7) . . . . ?
C46 C47 C48 C49 -0.1(7) . . . . ?
C47 C48 C49 C44 -2.5(6) . . . . ?
C45 C44 C49 C48 3.0(5) . . . . ?
C41 C44 C49 C48 -178.5(3) . . . . ?
N51 N52 C51 C52 0.0(4) . . . . ?
Co N52 C51 C52 177.9(3) . . . . ?
N51 N52 C51 C54 177.7(3) . . . . ?
Co N52 C51 C54 -4.4(6) . . . . ?
N52 C51 C52 C53 -0.6(4) . . . . ?
C54 C51 C52 C53 -178.3(3) . . . . ?
N52 N51 C53 C52 -1.0(4) . . . . ?
B2 N51 C53 C52 178.1(4) . . . . ?
C51 C52 C53 N51 1.0(5) . . . . ?
N52 C51 C54 C55 -6.5(5) . . . . ?
C52 C51 C54 C55 170.8(4) . . . . ?
N52 C51 C54 C59 173.6(3) . . . . ?
C52 C51 C54 C59 -9.0(6) . . . . ?
C59 C54 C55 C56 0.4(6) . . . . ?
C51 C54 C55 C56 -179.5(4) . . . . ?
C54 C55 C56 C57 1.0(7) . . . . ?
C55 C56 C57 C58 -1.7(7) . . . . ?
C56 C57 C58 C59 1.0(7) . . . . ?
C57 C58 C59 C54 0.4(7) . . . . ?
C55 C54 C59 C58 -1.1(6) . . . . ?
C51 C54 C59 C58 178.8(4) . . . . ?
N61 N62 C61 C62 0.5(4) . . . . ?
N61 N62 C61 C64 179.2(3) . . . . ?
N62 C61 C62 C63 -0.7(4) . . . . ?
C64 C61 C62 C63 -179.2(4) . . . . ?
N62 N61 C63 C62 -0.3(4) . . . . ?
B2 N61 C63 C62 -173.8(3) . . . . ?
C61 C62 C63 N61 0.5(4) . . . . ?
N62 C61 C64 C69 174.9(4) . . . . ?
C62 C61 C64 C69 -6.7(7) . . . . ?
N62 C61 C64 C65 -4.0(5) . . . . ?
C62 C61 C64 C65 174.4(4) . . . . ?
C69 C64 C65 C66 0.8(6) . . . . ?
C61 C64 C65 C66 179.7(3) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C65 C66 C67 C68 -1.4(8) . . . . ?
C66 C67 C68 C69 2.0(9) . . . . ?
C65 C64 C69 C68 -0.1(8) . . . . ?
C61 C64 C69 C68 -179.1(5) . . . . ?
C67 C68 C69 C64 -1.3(10) . . . . ?
C23 N21 B1 N31 125.9(4) . . . . ?
N22 N21 B1 N31 -52.8(4) . . . . ?
C23 N21 B1 N11 -114.1(4) . . . . ?
N22 N21 B1 N11 67.2(4) . . . . ?
C33 N31 B1 N21 -122.3(3) . . . . ?
N32 N31 B1 N21 60.3(4) . . . . ?
C33 N31 B1 N11 117.0(4) . . . . ?
N32 N31 B1 N11 -60.4(4) . . . . ?
C13 N11 B1 N21 129.6(4) . . . . ?
N12 N11 B1 N21 -59.9(4) . . . . ?
C13 N11 B1 N31 -111.1(4) . . . . ?
N12 N11 B1 N31 59.4(4) . . . . ?
C63 N61 B2 N51 -128.4(4) . . . . ?
N62 N61 B2 N51 58.6(4) . . . . ?
C63 N61 B2 N41 106.5(4) . . . . ?
N62 N61 B2 N41 -66.5(4) . . . . ?
C53 N51 B2 N61 -18.2(5) . . . . ?
N52 N51 B2 N61 160.9(3) . . . . ?
C53 N51 B2 N41 107.2(4) . . . . ?
N52 N51 B2 N41 -73.7(3) . . . . ?
C43 N41 B2 N61 21.2(5) . . . . ?
N42 N41 B2 N61 -153.1(2) . . . . ?
C43 N41 B2 N51 -105.2(4) . . . . ?
N42 N41 B2 N51 80.5(3) . . . . ?
