#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315249.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_4315249
loop_
_publ_author_name
'Elena V. Mutseneck'
'Susanne Bieller'
'Michael Bolte'
'Hans-Wolfram Lerner'
'Matthias Wagner'
_publ_section_title
;
 Fourth Generation Scorpionates: Coordination Behavior of a New Class of
 Conformationally Flexible Mixed-Donor (Pyrazol-1-yl)borates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3540
_journal_page_last               3552
_journal_paper_doi               10.1021/ic100104t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C22 H23 B2 Cl2 Co N7'
_chemical_formula_weight         536.92
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.443(7)
_cell_angle_beta                 105.370(7)
_cell_angle_gamma                96.724(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2228(9)
_cell_length_b                   9.9006(9)
_cell_length_c                   14.4611(13)
_cell_measurement_reflns_used    13171
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.8
_cell_volume                     1250.2(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18031
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         3.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0385
_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)+(0.0472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                3512
_reflns_number_total             4688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100104t_si_002_09.cif
_cod_data_source_block           wa866
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315249
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 0.69190(4) 0.01189(4) 0.78973(3) 0.02493(11) Uani 1 1 d . . .
Cl1 Cl 0.48480(8) -0.14837(7) 0.71679(5) 0.03173(17) Uani 1 1 d . . .
Cl2 Cl 0.91352(8) -0.06899(7) 0.84226(5) 0.03172(17) Uani 1 1 d . . .
N1 N 0.4130(2) 0.1759(2) 0.73066(15) 0.0223(5) Uani 1 1 d . . .
H1 H 0.459(4) 0.096(4) 0.733(2) 0.039(9) Uiso 1 1 d . . .
C1 C 0.2480(3) 0.1135(3) 0.6878(2) 0.0306(6) Uani 1 1 d . . .
H1A H 0.2340 0.0619 0.6233 0.046 Uiso 1 1 calc R . .
H1B H 0.1848 0.1868 0.6822 0.046 Uiso 1 1 calc R . .
H1C H 0.2181 0.0513 0.7299 0.046 Uiso 1 1 calc R . .
B1 B 0.4508(3) 0.2636(3) 0.8378(2) 0.0230(6) Uani 1 1 d . . .
B2 B 0.4829(4) 0.2642(3) 0.6602(2) 0.0254(6) Uani 1 1 d . . .
N11 N 0.5347(2) 0.1847(2) 0.91757(15) 0.0231(5) Uani 1 1 d . . .
N12 N 0.6534(2) 0.1153(2) 0.90762(15) 0.0244(5) Uani 1 1 d . . .
C13 C 0.7274(3) 0.0943(3) 0.99715(19) 0.0275(6) Uani 1 1 d . . .
H13 H 0.8140 0.0487 1.0117 0.033 Uiso 1 1 calc R . .
C14 C 0.6600(3) 0.1481(3) 1.06520(19) 0.0310(6) Uani 1 1 d . . .
H14 H 0.6895 0.1459 1.1331 0.037 Uiso 1 1 calc R . .
C15 C 0.5411(3) 0.2055(3) 1.01327(19) 0.0289(6) Uani 1 1 d . . .
H15 H 0.4740 0.2523 1.0401 0.035 Uiso 1 1 calc R . .
N21 N 0.6050(3) 0.1921(2) 0.62575(16) 0.0261(5) Uani 1 1 d . . .
N22 N 0.7138(3) 0.1340(2) 0.68850(16) 0.0272(5) Uani 1 1 d . . .
C23 C 0.8301(3) 0.1299(3) 0.6494(2) 0.0347(7) Uani 1 1 d . . .
H23 H 0.9205 0.0944 0.6772 0.042 Uiso 1 1 calc R . .
C24 C 0.8014(4) 0.1845(3) 0.5630(2) 0.0398(7) Uani 1 1 d . . .
H24 H 0.8654 0.1933 0.5216 0.048 Uiso 1 1 calc R . .
C25 C 0.6596(4) 0.2227(3) 0.5506(2) 0.0343(7) Uani 1 1 d . . .
H25 H 0.6078 0.2641 0.4978 0.041 Uiso 1 1 calc R . .
N31 N 0.5674(2) 0.3853(2) 0.82813(15) 0.0229(5) Uani 1 1 d . . .
N32 N 0.5716(3) 0.3930(2) 0.73576(16) 0.0261(5) Uani 1 1 d . . .
C33 C 0.6576(3) 0.5122(3) 0.7350(2) 0.0337(7) Uani 1 1 d . . .
H33 H 0.6787 0.5428 0.6793 0.040 Uiso 1 1 calc R . .
C34 C 0.7105(3) 0.5832(3) 0.8290(2) 0.0323(6) Uani 1 1 d . . .
H34 H 0.7739 0.6701 0.8501 0.039 Uiso 1 1 calc R . .
C35 C 0.6507(3) 0.4997(3) 0.8853(2) 0.0286(6) Uani 1 1 d . . .
H35 H 0.6662 0.5203 0.9533 0.034 Uiso 1 1 calc R . .
C41 C 0.3052(3) 0.3192(3) 0.86051(18) 0.0251(6) Uani 1 1 d . . .
C42 C 0.2031(3) 0.2384(3) 0.8974(2) 0.0319(6) Uani 1 1 d . . .
H42 H 0.2234 0.1500 0.9119 0.038 Uiso 1 1 calc R . .
C43 C 0.0736(3) 0.2847(3) 0.9132(2) 0.0382(7) Uani 1 1 d . . .
H43 H 0.0082 0.2287 0.9393 0.046 Uiso 1 1 calc R . .
C44 C 0.0397(4) 0.4111(4) 0.8913(2) 0.0421(8) Uani 1 1 d . . .
H44 H -0.0492 0.4420 0.9017 0.050 Uiso 1 1 calc R . .
C45 C 0.1360(4) 0.4934(3) 0.8537(2) 0.0388(7) Uani 1 1 d . . .
H45 H 0.1125 0.5803 0.8377 0.047 Uiso 1 1 calc R . .
C46 C 0.2677(3) 0.4479(3) 0.8394(2) 0.0295(6) Uani 1 1 d . . .
H46 H 0.3335 0.5058 0.8148 0.035 Uiso 1 1 calc R . .
C51 C 0.3580(3) 0.3049(3) 0.57194(19) 0.0287(6) Uani 1 1 d . . .
C52 C 0.2913(4) 0.2130(3) 0.4860(2) 0.0378(7) Uani 1 1 d . . .
H52 H 0.3275 0.1278 0.4777 0.045 Uiso 1 1 calc R . .
C53 C 0.1727(4) 0.2435(4) 0.4121(2) 0.0450(8) Uani 1 1 d . . .
H53 H 0.1292 0.1791 0.3546 0.054 Uiso 1 1 calc R . .
C54 C 0.1189(4) 0.3669(4) 0.4226(2) 0.0454(8) Uani 1 1 d . . .
H54 H 0.0375 0.3872 0.3729 0.054 Uiso 1 1 calc R . .
C55 C 0.1841(4) 0.4608(4) 0.5059(2) 0.0413(8) Uani 1 1 d . . .
H55 H 0.1485 0.5465 0.5128 0.050 Uiso 1 1 calc R . .
C56 C 0.3022(3) 0.4304(3) 0.5801(2) 0.0328(7) Uani 1 1 d . . .
H56 H 0.3453 0.4958 0.6370 0.039 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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 Co1 N22 112.78(9) . . ?
N12 Co1 Cl2 106.74(7) . . ?
N22 Co1 Cl2 108.02(7) . . ?
N12 Co1 Cl1 107.70(7) . . ?
N22 Co1 Cl1 105.79(7) . . ?
Cl2 Co1 Cl1 115.98(3) . . ?
C1 N1 B1 114.1(2) . . ?
C1 N1 B2 114.1(2) . . ?
B1 N1 B2 110.5(2) . . ?
C1 N1 H1 101(2) . . ?
B1 N1 H1 111(2) . . ?
B2 N1 H1 106(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N11 B1 N31 108.0(2) . . ?
N11 B1 C41 112.7(2) . . ?
N31 B1 C41 110.7(2) . . ?
N11 B1 N1 111.8(2) . . ?
N31 B1 N1 99.62(19) . . ?
C41 B1 N1 113.3(2) . . ?
N21 B2 N32 106.5(2) . . ?
N21 B2 C51 112.4(2) . . ?
N32 B2 C51 112.1(2) . . ?
N21 B2 N1 111.0(2) . . ?
N32 B2 N1 99.5(2) . . ?
C51 B2 N1 114.5(2) . . ?
C15 N11 N12 108.1(2) . . ?
C15 N11 B1 126.7(2) . . ?
N12 N11 B1 122.3(2) . . ?
C13 N12 N11 106.5(2) . . ?
C13 N12 Co1 120.09(18) . . ?
N11 N12 Co1 131.39(16) . . ?
N12 C13 C14 110.8(2) . . ?
N12 C13 H13 124.6 . . ?
C14 C13 H13 124.6 . . ?
C15 C14 C13 105.2(2) . . ?
C15 C14 H14 127.4 . . ?
C13 C14 H14 127.4 . . ?
N11 C15 C14 109.4(2) . . ?
N11 C15 H15 125.3 . . ?
C14 C15 H15 125.3 . . ?
C25 N21 N22 108.2(2) . . ?
C25 N21 B2 124.9(2) . . ?
N22 N21 B2 122.1(2) . . ?
C23 N22 N21 106.3(2) . . ?
C23 N22 Co1 119.87(19) . . ?
N21 N22 Co1 130.26(17) . . ?
N22 C23 C24 111.2(3) . . ?
N22 C23 H23 124.4 . . ?
C24 C23 H23 124.4 . . ?
C25 C24 C23 104.7(2) . . ?
C25 C24 H24 127.6 . . ?
C23 C24 H24 127.6 . . ?
N21 C25 C24 109.5(2) . . ?
N21 C25 H25 125.2 . . ?
C24 C25 H25 125.2 . . ?
C35 N31 N32 108.4(2) . . ?
C35 N31 B1 136.5(2) . . ?
N32 N31 B1 114.2(2) . . ?
C33 N32 N31 108.6(2) . . ?
C33 N32 B2 136.9(2) . . ?
N31 N32 B2 114.5(2) . . ?
N32 C33 C34 108.9(3) . . ?
N32 C33 H33 125.6 . . ?
C34 C33 H33 125.6 . . ?
C33 C34 C35 105.1(3) . . ?
C33 C34 H34 127.4 . . ?
C35 C34 H34 127.4 . . ?
N31 C35 C34 109.0(2) . . ?
N31 C35 H35 125.5 . . ?
C34 C35 H35 125.5 . . ?
C46 C41 C42 116.3(2) . . ?
C46 C41 B1 121.6(2) . . ?
C42 C41 B1 122.0(2) . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 121.8(3) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C52 C51 C56 116.9(3) . . ?
C52 C51 B2 121.5(3) . . ?
C56 C51 B2 121.4(3) . . ?
C51 C52 C53 121.7(3) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.6(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 121.2(3) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
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 N12 2.024(2) . ?
Co1 N22 2.035(2) . ?
Co1 Cl2 2.2568(8) . ?
Co1 Cl1 2.2639(8) . ?
N1 C1 1.508(4) . ?
N1 B1 1.617(4) . ?
N1 B2 1.623(4) . ?
N1 H1 0.94(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 N11 1.553(4) . ?
B1 N31 1.562(4) . ?
B1 C41 1.607(4) . ?
B2 N21 1.559(4) . ?
B2 N32 1.568(4) . ?
B2 C51 1.601(4) . ?
N11 C15 1.361(3) . ?
N11 N12 1.388(3) . ?
N12 C13 1.346(3) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 C25 1.362(3) . ?
N21 N22 1.389(3) . ?
N22 C23 1.341(4) . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N31 C35 1.344(4) . ?
N31 N32 1.357(3) . ?
N32 C33 1.345(4) . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C46 1.404(4) . ?
C41 C42 1.414(4) . ?
C42 C43 1.392(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.400(4) . ?
C51 C56 1.404(4) . ?
C52 C53 1.401(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.399(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl1 0.94(4) 2.45(4) 3.348(2) 160(3) .
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
C1 N1 B1 N11 105.2(3) . . . . ?
B2 N1 B1 N11 -124.6(2) . . . . ?
C1 N1 B1 N31 -140.9(2) . . . . ?
B2 N1 B1 N31 -10.7(3) . . . . ?
C1 N1 B1 C41 -23.4(3) . . . . ?
B2 N1 B1 C41 106.9(2) . . . . ?
C1 N1 B2 N21 -112.4(3) . . . . ?
B1 N1 B2 N21 117.3(2) . . . . ?
C1 N1 B2 N32 135.7(2) . . . . ?
B1 N1 B2 N32 5.5(3) . . . . ?
C1 N1 B2 C51 16.0(3) . . . . ?
B1 N1 B2 C51 -114.2(2) . . . . ?
N31 B1 N11 C15 93.6(3) . . . . ?
C41 B1 N11 C15 -29.0(4) . . . . ?
N1 B1 N11 C15 -157.9(2) . . . . ?
N31 B1 N11 N12 -64.6(3) . . . . ?
C41 B1 N11 N12 172.9(2) . . . . ?
N1 B1 N11 N12 44.0(3) . . . . ?
C15 N11 N12 C13 0.8(3) . . . . ?
B1 N11 N12 C13 162.4(2) . . . . ?
C15 N11 N12 Co1 164.28(19) . . . . ?
B1 N11 N12 Co1 -34.0(3) . . . . ?
N22 Co1 N12 C13 -136.5(2) . . . . ?
Cl2 Co1 N12 C13 -18.0(2) . . . . ?
Cl1 Co1 N12 C13 107.2(2) . . . . ?
N22 Co1 N12 N11 61.8(2) . . . . ?
Cl2 Co1 N12 N11 -179.7(2) . . . . ?
Cl1 Co1 N12 N11 -54.5(2) . . . . ?
N11 N12 C13 C14 0.0(3) . . . . ?
Co1 N12 C13 C14 -165.75(19) . . . . ?
N12 C13 C14 C15 -0.8(3) . . . . ?
N12 N11 C15 C14 -1.3(3) . . . . ?
B1 N11 C15 C14 -161.9(3) . . . . ?
C13 C14 C15 N11 1.2(3) . . . . ?
N32 B2 N21 C25 -87.9(3) . . . . ?
C51 B2 N21 C25 35.2(4) . . . . ?
N1 B2 N21 C25 164.7(3) . . . . ?
N32 B2 N21 N22 64.4(3) . . . . ?
C51 B2 N21 N22 -172.5(2) . . . . ?
N1 B2 N21 N22 -42.9(3) . . . . ?
C25 N21 N22 C23 -0.5(3) . . . . ?
B2 N21 N22 C23 -156.9(3) . . . . ?
C25 N21 N22 Co1 -158.7(2) . . . . ?
B2 N21 N22 Co1 44.9(3) . . . . ?
N12 Co1 N22 C23 132.2(2) . . . . ?
Cl2 Co1 N22 C23 14.5(2) . . . . ?
Cl1 Co1 N22 C23 -110.3(2) . . . . ?
N12 Co1 N22 N21 -72.1(2) . . . . ?
Cl2 Co1 N22 N21 170.2(2) . . . . ?
Cl1 Co1 N22 N21 45.4(2) . . . . ?
N21 N22 C23 C24 0.3(3) . . . . ?
Co1 N22 C23 C24 161.2(2) . . . . ?
N22 C23 C24 C25 0.0(4) . . . . ?
N22 N21 C25 C24 0.5(3) . . . . ?
B2 N21 C25 C24 156.1(3) . . . . ?
C23 C24 C25 N21 -0.3(4) . . . . ?
N11 B1 N31 C35 -63.1(4) . . . . ?
C41 B1 N31 C35 60.7(4) . . . . ?
N1 B1 N31 C35 -179.8(3) . . . . ?
N11 B1 N31 N32 129.9(2) . . . . ?
C41 B1 N31 N32 -106.3(2) . . . . ?
N1 B1 N31 N32 13.2(3) . . . . ?
C35 N31 N32 C33 0.1(3) . . . . ?
B1 N31 N32 C33 170.7(2) . . . . ?
C35 N31 N32 B2 178.3(2) . . . . ?
B1 N31 N32 B2 -11.1(3) . . . . ?
N21 B2 N32 C33 65.3(4) . . . . ?
C51 B2 N32 C33 -57.9(4) . . . . ?
N1 B2 N32 C33 -179.4(3) . . . . ?
N21 B2 N32 N31 -112.3(2) . . . . ?
C51 B2 N32 N31 124.5(2) . . . . ?
N1 B2 N32 N31 3.1(3) . . . . ?
N31 N32 C33 C34 0.1(3) . . . . ?
B2 N32 C33 C34 -177.6(3) . . . . ?
N32 C33 C34 C35 -0.2(3) . . . . ?
N32 N31 C35 C34 -0.2(3) . . . . ?
B1 N31 C35 C34 -167.7(3) . . . . ?
C33 C34 C35 N31 0.2(3) . . . . ?
N11 B1 C41 C46 141.7(3) . . . . ?
N31 B1 C41 C46 20.7(3) . . . . ?
N1 B1 C41 C46 -90.2(3) . . . . ?
N11 B1 C41 C42 -42.0(4) . . . . ?
N31 B1 C41 C42 -163.0(2) . . . . ?
N1 B1 C41 C42 86.1(3) . . . . ?
C46 C41 C42 C43 -0.8(4) . . . . ?
B1 C41 C42 C43 -177.3(3) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C42 C43 C44 C45 -0.4(5) . . . . ?
C43 C44 C45 C46 -0.7(5) . . . . ?
C44 C45 C46 C41 1.1(5) . . . . ?
C42 C41 C46 C45 -0.3(4) . . . . ?
B1 C41 C46 C45 176.1(3) . . . . ?
N21 B2 C51 C52 45.0(4) . . . . ?
N32 B2 C51 C52 164.8(3) . . . . ?
N1 B2 C51 C52 -82.8(3) . . . . ?
N21 B2 C51 C56 -139.9(3) . . . . ?
N32 B2 C51 C56 -20.1(4) . . . . ?
N1 B2 C51 C56 92.3(3) . . . . ?
C56 C51 C52 C53 -1.0(4) . . . . ?
B2 C51 C52 C53 174.3(3) . . . . ?
C51 C52 C53 C54 0.2(5) . . . . ?
C52 C53 C54 C55 0.9(5) . . . . ?
C53 C54 C55 C56 -1.1(5) . . . . ?
C54 C55 C56 C51 0.4(5) . . . . ?
C52 C51 C56 C55 0.7(4) . . . . ?
B2 C51 C56 C55 -174.6(3) . . . . ?
