#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323386.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_4323386
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-40255 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            'C32 H29 B Co N6 O2'
_chemical_formula_weight         599.35
_chemical_name_systematic
; 
 [Hydrotris(3-phenylpyrazol-1-yl)borato](pentane-2.4-dionato)cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.358(7)
_cell_length_b                   11.519(2)
_cell_length_c                   15.847(6)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.5
_cell_volume                     2973.2(18)
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7009
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        'less 1%'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.617
_exptl_crystal_colour            blood-red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.990
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_obs          0.0347
_refine_ls_shift/esd_max         0.288
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1060
_refine_ls_wR_factor_obs         0.0892
_reflns_number_observed          4783
_reflns_number_total             6788
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961434r_4.cif
_cod_data_source_block           co
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0541P)^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^)+(0.0541P)^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               4323386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.23368(2) 0.12478(2) 0.25865(2) 0.03519(9) Uani 1 d . .
B B 0.29817(14) -0.0622(2) 0.3901(2) 0.0422(5) Uani 1 d . .
O1 O 0.24928(8) 0.28682(11) 0.22874(9) 0.0457(3) Uani 1 d . .
O2 O 0.13526(8) 0.11447(11) 0.17554(8) 0.0441(3) Uani 1 d . .
N11 N 0.34964(9) 0.04836(13) 0.40777(10) 0.0403(4) Uani 1 d . .
N12 N 0.34629(9) 0.13912(13) 0.35177(10) 0.0367(3) Uani 1 d . .
N21 N 0.20724(9) -0.03365(14) 0.39795(10) 0.0403(4) Uani 1 d . .
N22 N 0.17216(9) 0.06145(13) 0.35803(10) 0.0380(4) Uani 1 d . .
N31 N 0.30859(9) -0.10365(13) 0.29982(11) 0.0421(4) Uani 1 d . .
N32 N 0.28580(9) -0.03349(13) 0.23211(10) 0.0388(4) Uani 1 d . .
C11 C 0.40446(11) 0.2143(2) 0.38216(12) 0.0395(4) Uani 1 d . .
C12 C 0.44378(14) 0.1716(2) 0.45782(15) 0.0549(6) Uani 1 d . .
C13 C 0.40772(13) 0.0684(2) 0.47132(14) 0.0512(5) Uani 1 d . .
C14 C 0.42823(11) 0.3188(2) 0.33684(13) 0.0412(4) Uani 1 d . .
C15 C 0.45216(15) 0.4192(2) 0.3808(2) 0.0582(6) Uani 1 d . .
C16 C 0.4798(2) 0.5144(2) 0.3387(2) 0.0761(8) Uani 1 d . .
C17 C 0.4863(2) 0.5106(2) 0.2534(2) 0.0736(8) Uani 1 d . .
C18 C 0.46354(15) 0.4115(3) 0.2097(2) 0.0613(6) Uani 1 d . .
C19 C 0.43383(12) 0.3166(2) 0.25011(14) 0.0460(5) Uani 1 d . .
C21 C 0.09277(11) 0.0609(2) 0.37397(12) 0.0367(4) Uani 1 d . .
C22 C 0.07752(13) -0.0355(2) 0.42305(14) 0.0469(5) Uani 1 d . .
C23 C 0.15014(13) -0.0923(2) 0.43661(14) 0.0465(5) Uani 1 d . .
C24 C 0.03555(12) 0.1543(2) 0.34504(12) 0.0414(4) Uani 1 d . .
C25 C 0.06287(15) 0.2658(2) 0.3309(2) 0.0540(6) Uani 1 d . .
C26 C 0.0079(2) 0.3537(2) 0.3073(2) 0.0718(8) Uani 1 d . .
C27 C -0.0747(2) 0.3319(3) 0.2977(2) 0.0829(10) Uani 1 d . .
C28 C -0.1024(2) 0.2220(3) 0.3109(2) 0.0861(10) Uani 1 d . .
C29 C -0.04768(14) 0.1338(2) 0.3350(2) 0.0644(7) Uani 1 d . .
C31 C 0.30142(12) -0.0927(2) 0.16208(14) 0.0435(5) Uani 1 d . .
C32 C 0.33366(15) -0.2014(2) 0.1858(2) 0.0562(6) Uani 1 d . .
C33 C 0.33740(13) -0.2046(2) 0.2716(2) 0.0527(6) Uani 1 d . .
C34 C 0.28318(12) -0.0438(2) 0.07724(14) 0.0465(5) Uani 1 d . .
C35 C 0.28622(14) 0.0737(2) 0.0607(2) 0.0537(6) Uani 1 d . .
C36 C 0.2661(2) 0.1170(3) -0.0197(2) 0.0682(7) Uani 1 d . .
C37 C 0.2433(2) 0.0417(3) -0.0858(2) 0.0825(9) Uani 1 d . .
C38 C 0.2420(2) -0.0743(3) -0.0710(2) 0.0917(10) Uani 1 d . .
C39 C 0.2613(2) -0.1177(3) 0.0096(2) 0.0730(8) Uani 1 d . .
C41 C 0.2443(2) 0.4613(3) 0.1515(3) 0.0739(9) Uani 1 d . .
C42 C 0.21179(12) 0.3413(2) 0.16589(14) 0.0443(5) Uani 1 d . .
C43 C 0.14602(14) 0.2995(2) 0.11388(14) 0.0492(5) Uani 1 d . .
C44 C 0.10984(13) 0.1906(2) 0.12139(13) 0.0466(5) Uani 1 d . .
C45 C 0.0344(3) 0.1582(4) 0.0642(3) 0.0854(10) Uani 1 d . .
H1 H 0.3175(12) -0.1302(17) 0.4373(13) 0.050(6) Uiso 1 d . .
H12 H 0.4827(17) 0.2054(22) 0.4931(17) 0.078(8) Uiso 1 d . .
H13 H 0.4203(14) 0.0129(20) 0.5129(15) 0.060(7) Uiso 1 d . .
H15 H 0.4462(13) 0.4218(20) 0.4374(15) 0.051(6) Uiso 1 d . .
H16 H 0.4947(16) 0.5781(25) 0.3693(17) 0.077(8) Uiso 1 d . .
H17 H 0.5030(16) 0.5767(26) 0.2222(17) 0.083(8) Uiso 1 d . .
H18 H 0.4663(16) 0.4068(23) 0.1539(17) 0.070(8) Uiso 1 d . .
H19 H 0.4193(12) 0.2514(18) 0.2202(12) 0.040(6) Uiso 1 d . .
H22 H 0.0291(13) -0.0545(18) 0.4413(13) 0.050(6) Uiso 1 d . .
H23 H 0.1645(13) -0.1656(20) 0.4660(14) 0.055(6) Uiso 1 d . .
H25 H 0.1188(15) 0.2800(20) 0.3399(15) 0.063(7) Uiso 1 d . .
H26 H 0.0287(16) 0.4213(24) 0.3017(17) 0.072(8) Uiso 1 d . .
H27 H -0.1021(22) 0.3905(30) 0.2861(23) 0.122(13) Uiso 1 d . .
H28 H -0.1593(22) 0.2085(29) 0.3025(21) 0.121(12) Uiso 1 d . .
H29 H -0.0677(15) 0.0600(22) 0.3393(16) 0.067(8) Uiso 1 d . .
H32 H 0.3506(18) -0.2569(24) 0.1507(18) 0.088(9) Uiso 1 d . .
H33 H 0.3532(13) -0.2609(19) 0.3108(14) 0.053(6) Uiso 1 d . .
H35 H 0.3044(15) 0.1256(20) 0.1060(16) 0.067(7) Uiso 1 d . .
H36 H 0.2675(17) 0.1936(26) -0.0301(18) 0.080(9) Uiso 1 d . .
H37 H 0.2315(17) 0.0763(26) -0.1412(20) 0.090(9) Uiso 1 d . .
H38 H 0.2193(21) -0.1290(29) -0.1176(23) 0.122(12) Uiso 1 d . .
H39 H 0.2587(17) -0.1965(26) 0.0213(17) 0.083(9) Uiso 1 d . .
H41A H 0.2175(20) 0.5028(32) 0.1072(22) 0.114(12) Uiso 1 d . .
H41B H 0.2985(22) 0.4573(30) 0.1346(22) 0.119(13) Uiso 1 d . .
H41C H 0.2478(27) 0.5029(39) 0.1969(31) 0.159(21) Uiso 1 d . .
H43 H 0.1263(13) 0.3466(19) 0.0704(14) 0.051(6) Uiso 1 d . .
H45A H 0.0225(26) 0.2159(39) 0.0202(30) 0.159(17) Uiso 1 d . .
H45B H 0.0460(24) 0.0971(37) 0.0407(24) 0.120(16) Uiso 1 d . .
H45C H -0.0124(26) 0.1498(37) 0.0954(25) 0.140(17) 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'
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
O1 Co O2 90.71(6) . . ?
O1 Co N32 136.71(6) . . ?
O2 Co N32 97.83(6) . . ?
O1 Co N22 127.17(6) . . ?
O2 Co N22 93.55(7) . . ?
N32 Co N22 94.71(6) . . ?
O1 Co N12 88.37(6) . . ?
O2 Co N12 179.00(6) . . ?
N32 Co N12 82.58(6) . . ?
N22 Co N12 87.33(7) . . ?
N31 B N11 108.8(2) . . ?
N31 B N21 109.5(2) . . ?
N11 B N21 109.0(2) . . ?
N31 B H1 111.1(11) . . ?
N11 B H1 110.2(11) . . ?
N21 B H1 108.3(11) . . ?
C42 O1 Co 126.36(13) . . ?
C44 O2 Co 126.96(13) . . ?
C13 N11 N12 109.8(2) . . ?
C13 N11 B 128.1(2) . . ?
N12 N11 B 121.73(15) . . ?
C11 N12 N11 105.99(15) . . ?
C11 N12 Co 142.20(12) . . ?
N11 N12 Co 110.44(11) . . ?
C23 N21 N22 109.5(2) . . ?
C23 N21 B 130.2(2) . . ?
N22 N21 B 120.13(15) . . ?
C21 N22 N21 106.30(14) . . ?
C21 N22 Co 133.42(13) . . ?
N21 N22 Co 114.89(11) . . ?
C33 N31 N32 109.1(2) . . ?
C33 N31 B 130.7(2) . . ?
N32 N31 B 120.2(2) . . ?
C31 N32 N31 106.8(2) . . ?
C31 N32 Co 136.52(14) . . ?
N31 N32 Co 116.62(12) . . ?
N12 C11 C12 109.6(2) . . ?
N12 C11 C14 124.2(2) . . ?
C12 C11 C14 125.8(2) . . ?
C13 C12 C11 105.8(2) . . ?
C13 C12 H12 125.4(17) . . ?
C11 C12 H12 128.7(17) . . ?
N11 C13 C12 108.8(2) . . ?
N11 C13 H13 120.8(14) . . ?
C12 C13 H13 130.2(14) . . ?
C19 C14 C15 118.1(2) . . ?
C19 C14 C11 120.9(2) . . ?
C15 C14 C11 120.8(2) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 121.3(15) . . ?
C14 C15 H15 118.0(15) . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 121.1(17) . . ?
C15 C16 H16 118.1(18) . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H17 122.4(17) . . ?
C18 C17 H17 118.5(17) . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 121.1(18) . . ?
C19 C18 H18 117.8(18) . . ?
C18 C19 C14 120.4(2) . . ?
C18 C19 H19 120.0(13) . . ?
C14 C19 H19 119.6(13) . . ?
N22 C21 C22 109.6(2) . . ?
N22 C21 C24 122.3(2) . . ?
C22 C21 C24 128.0(2) . . ?
C23 C22 C21 105.9(2) . . ?
C23 C22 H22 128.3(14) . . ?
C21 C22 H22 125.8(14) . . ?
N21 C23 C22 108.7(2) . . ?
N21 C23 H23 120.1(12) . . ?
C22 C23 H23 131.1(12) . . ?
C29 C24 C25 118.1(2) . . ?
C29 C24 C21 120.3(2) . . ?
C25 C24 C21 121.6(2) . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 121.3(15) . . ?
C24 C25 H25 117.9(15) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 123.6(18) . . ?
C25 C26 H26 115.9(18) . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 127.7(26) . . ?
C26 C27 H27 112.8(26) . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 118.0(21) . . ?
C29 C28 H28 121.6(21) . . ?
C24 C29 C28 120.9(3) . . ?
C24 C29 H29 120.5(16) . . ?
C28 C29 H29 118.4(16) . . ?
N32 C31 C32 109.1(2) . . ?
N32 C31 C34 121.6(2) . . ?
C32 C31 C34 129.2(2) . . ?
C33 C32 C31 106.0(2) . . ?
C33 C32 H32 127.4(18) . . ?
C31 C32 H32 126.6(18) . . ?
N31 C33 C32 109.0(2) . . ?
N31 C33 H33 118.0(14) . . ?
C32 C33 H33 133.0(14) . . ?
C35 C34 C39 117.8(2) . . ?
C35 C34 C31 123.0(2) . . ?
C39 C34 C31 119.3(2) . . ?
C36 C35 C34 121.3(2) . . ?
C36 C35 H35 119.8(14) . . ?
C34 C35 H35 118.9(14) . . ?
C35 C36 C37 119.8(3) . . ?
C35 C36 H36 121.0(19) . . ?
C37 C36 H36 119.2(19) . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 123.9(18) . . ?
C36 C37 H37 116.4(18) . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38 119.7(19) . . ?
C39 C38 H38 119.1(20) . . ?
C38 C39 C34 120.8(3) . . ?
C38 C39 H39 121.9(18) . . ?
C34 C39 H39 117.2(18) . . ?
C42 C41 H41A 116.1(22) . . ?
C42 C41 H41B 110.4(21) . . ?
H41A C41 H41B 101.6(28) . . ?
C42 C41 H41C 112.4(31) . . ?
H41A C41 H41C 109.7(35) . . ?
H41B C41 H41C 105.6(34) . . ?
O1 C42 C43 125.7(2) . . ?
O1 C42 C41 114.6(2) . . ?
C43 C42 C41 119.7(2) . . ?
C42 C43 C44 125.1(2) . . ?
C42 C43 H43 116.5(14) . . ?
C44 C43 H43 118.4(14) . . ?
O2 C44 C43 124.3(2) . . ?
O2 C44 C45 115.7(2) . . ?
C43 C44 C45 120.0(2) . . ?
C44 C45 H45A 111.1(25) . . ?
C44 C45 H45B 105.8(27) . . ?
H45A C45 H45B 107.3(35) . . ?
C44 C45 H45C 111.4(25) . . ?
H45A C45 H45C 109.0(35) . . ?
H45B C45 H45C 112.1(38) . . ?
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 O1 1.9483(14) . ?
Co O2 1.987(2) . ?
Co N32 2.072(2) . ?
Co N22 2.078(2) . ?
Co N12 2.257(2) . ?
B N31 1.533(3) . ?
B N11 1.538(3) . ?
B N21 1.539(3) . ?
B H1 1.11(2) . ?
O1 C42 1.284(2) . ?
O2 C44 1.270(2) . ?
N11 C13 1.339(3) . ?
N11 N12 1.369(2) . ?
N12 C11 1.343(2) . ?
N21 C23 1.346(2) . ?
N21 N22 1.365(2) . ?
N22 C21 1.346(2) . ?
N31 C33 1.347(3) . ?
N31 N32 1.367(2) . ?
N32 C31 1.347(3) . ?
C11 C12 1.397(3) . ?
C11 C14 1.472(3) . ?
C12 C13 1.353(3) . ?
C12 H12 0.90(3) . ?
C13 H13 0.93(2) . ?
C14 C19 1.386(3) . ?
C14 C15 1.388(3) . ?
C15 C16 1.381(4) . ?
C15 H15 0.91(2) . ?
C16 C17 1.366(4) . ?
C16 H16 0.90(3) . ?
C17 C18 1.369(4) . ?
C17 H17 0.96(3) . ?
C18 C19 1.378(3) . ?
C18 H18 0.89(3) . ?
C19 H19 0.91(2) . ?
C21 C22 1.391(3) . ?
C21 C24 1.472(3) . ?
C22 C23 1.356(3) . ?
C22 H22 0.89(2) . ?
C23 H23 0.98(2) . ?
C24 C29 1.377(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.383(3) . ?
C25 H25 0.93(2) . ?
C26 C27 1.368(4) . ?
C26 H26 0.86(3) . ?
C27 C28 1.367(4) . ?
C27 H27 0.82(3) . ?
C28 C29 1.384(3) . ?
C28 H28 0.94(3) . ?
C29 H29 0.92(2) . ?
C31 C32 1.397(3) . ?
C31 C34 1.463(3) . ?
C32 C33 1.355(4) . ?
C32 H32 0.91(3) . ?
C33 H33 0.92(2) . ?
C34 C35 1.380(3) . ?
C34 C39 1.390(3) . ?
C35 C36 1.380(4) . ?
C35 H35 0.96(2) . ?
C36 C37 1.383(4) . ?
C36 H36 0.90(3) . ?
C37 C38 1.357(5) . ?
C37 H37 0.97(3) . ?
C38 C39 1.380(4) . ?
C38 H38 1.01(3) . ?
C39 H39 0.93(3) . ?
C41 C42 1.506(3) . ?
C41 H41A 0.93(4) . ?
C41 H41B 0.95(4) . ?
C41 H41C 0.86(5) . ?
C42 C43 1.380(3) . ?
C43 C44 1.397(3) . ?
C43 H43 0.91(2) . ?
C44 C45 1.509(4) . ?
C45 H45A 0.97(5) . ?
C45 H45B 0.83(4) . ?
C45 H45C 0.95(4) . ?
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
O2 Co O1 C42 -10.5(2) . . . . ?
N32 Co O1 C42 91.8(2) . . . . ?
N22 Co O1 C42 -105.5(2) . . . . ?
N12 Co O1 C42 169.1(2) . . . . ?
O1 Co O2 C44 7.9(2) . . . . ?
N32 Co O2 C44 -129.5(2) . . . . ?
N22 Co O2 C44 135.2(2) . . . . ?
N12 Co O2 C44 -15.4(33) . . . . ?
N31 B N11 C13 -124.8(2) . . . . ?
N21 B N11 C13 116.0(2) . . . . ?
N31 B N11 N12 48.4(2) . . . . ?
N21 B N11 N12 -70.9(2) . . . . ?
C13 N11 N12 C11 0.8(2) . . . . ?
B N11 N12 C11 -173.5(2) . . . . ?
C13 N11 N12 Co -168.96(14) . . . . ?
B N11 N12 Co 16.8(2) . . . . ?
O1 Co N12 C11 0.4(2) . . . . ?
O2 Co N12 C11 23.7(33) . . . . ?
N32 Co N12 C11 137.9(2) . . . . ?
N22 Co N12 C11 -127.0(2) . . . . ?
O1 Co N12 N11 164.10(12) . . . . ?
O2 Co N12 N11 -172.6(32) . . . . ?
N32 Co N12 N11 -58.34(12) . . . . ?
N22 Co N12 N11 36.77(12) . . . . ?
N31 B N21 C23 105.7(2) . . . . ?
N11 B N21 C23 -135.5(2) . . . . ?
N31 B N21 N22 -70.5(2) . . . . ?
N11 B N21 N22 48.3(2) . . . . ?
C23 N21 N22 C21 0.9(2) . . . . ?
B N21 N22 C21 177.8(2) . . . . ?
C23 N21 N22 Co -156.81(14) . . . . ?
B N21 N22 Co 20.1(2) . . . . ?
O1 Co N22 C21 68.2(2) . . . . ?
O2 Co N22 C21 -25.3(2) . . . . ?
N32 Co N22 C21 -123.5(2) . . . . ?
N12 Co N22 C21 154.2(2) . . . . ?
O1 Co N22 N21 -141.87(12) . . . . ?
O2 Co N22 N21 124.55(13) . . . . ?
N32 Co N22 N21 26.38(13) . . . . ?
N12 Co N22 N21 -55.94(13) . . . . ?
N11 B N31 C33 120.4(2) . . . . ?
N21 B N31 C33 -120.6(2) . . . . ?
N11 B N31 N32 -60.5(2) . . . . ?
N21 B N31 N32 58.5(2) . . . . ?
C33 N31 N32 C31 -0.3(2) . . . . ?
B N31 N32 C31 -179.6(2) . . . . ?
C33 N31 N32 Co 177.01(13) . . . . ?
B N31 N32 Co -2.3(2) . . . . ?
O1 Co N32 C31 -53.2(2) . . . . ?
O2 Co N32 C31 46.2(2) . . . . ?
N22 Co N32 C31 140.5(2) . . . . ?
N12 Co N32 C31 -132.8(2) . . . . ?
O1 Co N32 N31 130.56(12) . . . . ?
O2 Co N32 N31 -129.99(12) . . . . ?
N22 Co N32 N31 -35.75(13) . . . . ?
N12 Co N32 N31 50.93(12) . . . . ?
N11 N12 C11 C12 -0.7(2) . . . . ?
Co N12 C11 C12 163.5(2) . . . . ?
N11 N12 C11 C14 173.1(2) . . . . ?
Co N12 C11 C14 -22.7(3) . . . . ?
N12 C11 C12 C13 0.4(3) . . . . ?
C14 C11 C12 C13 -173.3(2) . . . . ?
N12 N11 C13 C12 -0.5(3) . . . . ?
B N11 C13 C12 173.3(2) . . . . ?
C11 C12 C13 N11 0.1(3) . . . . ?
N12 C11 C14 C19 -39.6(3) . . . . ?
C12 C11 C14 C19 133.3(2) . . . . ?
N12 C11 C14 C15 145.8(2) . . . . ?
C12 C11 C14 C15 -41.4(3) . . . . ?
C19 C14 C15 C16 0.7(3) . . . . ?
C11 C14 C15 C16 175.5(2) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C18 C19 C14 -1.6(4) . . . . ?
C15 C14 C19 C18 0.9(3) . . . . ?
C11 C14 C19 C18 -173.9(2) . . . . ?
N21 N22 C21 C22 -0.8(2) . . . . ?
Co N22 C21 C22 150.9(2) . . . . ?
N21 N22 C21 C24 176.6(2) . . . . ?
Co N22 C21 C24 -31.7(3) . . . . ?
N22 C21 C22 C23 0.4(2) . . . . ?
C24 C21 C22 C23 -176.7(2) . . . . ?
N22 N21 C23 C22 -0.6(2) . . . . ?
B N21 C23 C22 -177.2(2) . . . . ?
C21 C22 C23 N21 0.1(3) . . . . ?
N22 C21 C24 C29 156.8(2) . . . . ?
C22 C21 C24 C29 -26.3(3) . . . . ?
N22 C21 C24 C25 -26.1(3) . . . . ?
C22 C21 C24 C25 150.7(2) . . . . ?
C29 C24 C25 C26 0.0(4) . . . . ?
C21 C24 C25 C26 -177.1(2) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C25 C24 C29 C28 0.4(4) . . . . ?
C21 C24 C29 C28 177.5(3) . . . . ?
C27 C28 C29 C24 -0.8(5) . . . . ?
N31 N32 C31 C32 0.5(2) . . . . ?
Co N32 C31 C32 -175.99(15) . . . . ?
N31 N32 C31 C34 179.1(2) . . . . ?
Co N32 C31 C34 2.6(3) . . . . ?
N32 C31 C32 C33 -0.5(2) . . . . ?
C34 C31 C32 C33 -179.0(2) . . . . ?
N32 N31 C33 C32 0.0(2) . . . . ?
B N31 C33 C32 179.2(2) . . . . ?
C31 C32 C33 N31 0.3(3) . . . . ?
N32 C31 C34 C35 31.0(3) . . . . ?
C32 C31 C34 C35 -150.7(2) . . . . ?
N32 C31 C34 C39 -148.6(2) . . . . ?
C32 C31 C34 C39 29.7(3) . . . . ?
C39 C34 C35 C36 1.7(4) . . . . ?
C31 C34 C35 C36 -177.9(2) . . . . ?
C34 C35 C36 C37 -0.9(4) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C36 C37 C38 C39 1.5(5) . . . . ?
C37 C38 C39 C34 -0.6(5) . . . . ?
C35 C34 C39 C38 -1.0(4) . . . . ?
C31 C34 C39 C38 178.6(3) . . . . ?
Co O1 C42 C43 8.7(3) . . . . ?
Co O1 C42 C41 -172.2(2) . . . . ?
O1 C42 C43 C44 -0.2(4) . . . . ?
C41 C42 C43 C44 -179.2(3) . . . . ?
Co O2 C44 C43 -3.1(3) . . . . ?
Co O2 C44 C45 178.3(2) . . . . ?
C42 C43 C44 O2 -2.8(3) . . . . ?
C42 C43 C44 C45 175.8(3) . . . . ?
