#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:33:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179506 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/03/4340388.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_4340388
loop_
_publ_author_name
'Bieller, Susanne'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 A chloro-bridged dimanganese complex and an oxo-bridged dititanium
 complex of a ditopic bis(pyrazol-1-yl)borate ligand.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9489
_journal_page_last               9496
_journal_paper_doi               10.1021/ic051689h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C41 H64 B2 Cl2 Mn2 N8 O3'
_chemical_formula_weight         919.40
_chemical_name_systematic        ?
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.833(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9081(6)
_cell_length_b                   13.5164(8)
_cell_length_c                   13.9807(7)
_cell_measurement_reflns_used    27284
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.6
_cell_volume                     2334.7(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 0.990
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.8499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0595
_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)+(0.0561P)²+2.5005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3538
_reflns_number_total             4361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051689hsi20050930_112807.cif
_cod_data_source_block           wa404,_compound_3b_x_THP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4340388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.37812(4) 0.14937(4) 0.65179(4) 0.02175(15) Uani 1 1 d .
Cl1 Cl 0.57049(7) 0.09887(7) 0.66636(6) 0.0280(2) Uani 1 1 d .
B1 B 0.2907(3) 0.3688(3) 0.5750(3) 0.0190(7) Uani 1 1 d .
C1 C 0.2601(3) 0.4868(3) 0.5479(3) 0.0267(8) Uani 1 1 d .
C2 C 0.1595(3) 0.5067(3) 0.4571(3) 0.0394(10) Uani 1 1 d .
H2A H 0.0965 0.4726 0.4671 0.059 Uiso 1 1 calc R
H2B H 0.1733 0.4822 0.3960 0.059 Uiso 1 1 calc R
H2C H 0.1452 0.5780 0.4509 0.059 Uiso 1 1 calc R
C3 C 0.3570(3) 0.5414(3) 0.5275(3) 0.0347(9) Uani 1 1 d .
H3A H 0.4222 0.5302 0.5833 0.052 Uiso 1 1 calc R
H3B H 0.3416 0.6125 0.5207 0.052 Uiso 1 1 calc R
H3C H 0.3685 0.5162 0.4657 0.052 Uiso 1 1 calc R
C4 C 0.2412(4) 0.5410(3) 0.6390(3) 0.0412(10) Uani 1 1 d .
H4A H 0.3032 0.5297 0.6979 0.062 Uiso 1 1 calc R
H4B H 0.1753 0.5154 0.6516 0.062 Uiso 1 1 calc R
H4C H 0.2331 0.6121 0.6251 0.062 Uiso 1 1 calc R
N11 N 0.3113(2) 0.3084(2) 0.48404(19) 0.0192(6) Uani 1 1 d .
N12 N 0.3463(2) 0.2121(2) 0.5017(2) 0.0218(6) Uani 1 1 d .
C13 C 0.3665(3) 0.1798(3) 0.4181(3) 0.0294(8) Uani 1 1 d .
H13 H 0.3913 0.1152 0.4093 0.035 Uiso 1 1 calc R
C14 C 0.3461(4) 0.2538(3) 0.3461(3) 0.0362(9) Uani 1 1 d .
H14 H 0.3542 0.2505 0.2808 0.043 Uiso 1 1 calc R
C15 C 0.3113(3) 0.3332(3) 0.3907(2) 0.0279(8) Uani 1 1 d .
H15 H 0.2906 0.3958 0.3603 0.033 Uiso 1 1 calc R
N21 N 0.1979(2) 0.3094(2) 0.6054(2) 0.0226(6) Uani 1 1 d .
N22 N 0.2236(2) 0.2175(2) 0.6485(2) 0.0258(6) Uani 1 1 d .
C23 C 0.1349(3) 0.1854(3) 0.6719(3) 0.0371(9) Uani 1 1 d .
H23 H 0.1299 0.1237 0.7027 0.045 Uiso 1 1 calc R
C24 C 0.0528(3) 0.2541(4) 0.6452(3) 0.0416(10) Uani 1 1 d .
H24 H -0.0175 0.2495 0.6536 0.050 Uiso 1 1 calc R
C25 C 0.0952(3) 0.3313(3) 0.6036(3) 0.0342(9) Uani 1 1 d .
H25 H 0.0579 0.3905 0.5778 0.041 Uiso 1 1 calc R
C31 C 0.4011(2) 0.3582(2) 0.6680(2) 0.0174(6) Uani 1 1 d .
C32 C 0.5040(3) 0.3568(2) 0.6522(2) 0.0188(6) Uani 1 1 d .
H32 H 0.5086 0.3551 0.5856 0.023 Uiso 1 1 calc R
C33 C 0.5993(3) 0.3579(2) 0.7310(2) 0.0185(6) Uani 1 1 d .
H33 H 0.6667 0.3585 0.7164 0.022 Uiso 1 1 calc R
O41 O 0.3008(3) 0.0086(2) 0.5943(2) 0.0446(8) Uani 1 1 d .
C42 C 0.1924(4) 0.0012(4) 0.5248(3) 0.0480(11) Uani 1 1 d .
H42A H 0.1687 0.0670 0.4954 0.058 Uiso 1 1 calc R
H42B H 0.1410 -0.0210 0.5610 0.058 Uiso 1 1 calc R
C43 C 0.1921(4) -0.0712(4) 0.4432(4) 0.0505(12) Uani 1 1 d .
H43A H 0.2382 -0.0455 0.4031 0.061 Uiso 1 1 calc R
H43B H 0.1175 -0.0783 0.3983 0.061 Uiso 1 1 calc R
C44 C 0.2339(4) -0.1717(4) 0.4854(4) 0.0515(12) Uani 1 1 d .
H44A H 0.1813 -0.2028 0.5157 0.062 Uiso 1 1 calc R
H44B H 0.2416 -0.2152 0.4309 0.062 Uiso 1 1 calc R
C45 C 0.3424(4) -0.1610(3) 0.5638(3) 0.0497(11) Uani 1 1 d .
H45A H 0.3642 -0.2255 0.5971 0.060 Uiso 1 1 calc R
H45B H 0.3978 -0.1411 0.5312 0.060 Uiso 1 1 calc R
C46 C 0.3365(5) -0.0851(3) 0.6401(4) 0.0549(14) Uani 1 1 d .
H46A H 0.2859 -0.1080 0.6767 0.066 Uiso 1 1 calc R
H46B H 0.4089 -0.0774 0.6889 0.066 Uiso 1 1 calc R
C51 C 0.0164(9) 0.1031(7) 0.2049(12) 0.158(7) Uani 1 1 d .
H51A H 0.0964 0.1024 0.2220 0.190 Uiso 1 1 d R
H51B H -0.0112 0.0422 0.1665 0.190 Uiso 1 1 d R
C52 C -0.0195(10) 0.1820(12) 0.1496(8) 0.193(5) Uani 0.50 1 d P
H52A H -0.0995 0.1789 0.1257 0.232 Uiso 0.50 1 calc PR
H52B H 0.0075 0.1797 0.0902 0.232 Uiso 0.50 1 calc PR
O52 O -0.0195(10) 0.1820(12) 0.1496(8) 0.193(5) Uani 0.50 1 d P
C53 C 0.0125(9) 0.2786(7) 0.2010(7) 0.148(5) Uani 1 1 d .
H53A H -0.0237 0.3347 0.1589 0.177 Uiso 1 1 d R
H53B H 0.0918 0.2866 0.2149 0.177 Uiso 1 1 d 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'
Mn Mn 0.3368 0.7283 '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'
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
N22 Mn1 O41 92.42(12) . .
N22 Mn1 N12 84.27(11) . .
O41 Mn1 N12 92.63(10) . .
N22 Mn1 Cl1 170.25(9) . .
O41 Mn1 Cl1 97.32(9) . .
N12 Mn1 Cl1 95.11(8) . .
N22 Mn1 Cl1 96.13(8) . 2_656
O41 Mn1 Cl1 95.37(8) . 2_656
N12 Mn1 Cl1 171.97(8) . 2_656
Cl1 Mn1 Cl1 83.13(4) . 2_656
Mn1 Cl1 Mn1 88.49(3) . 2_656
N11 B1 N21 105.3(3) . .
N11 B1 C31 106.3(3) . .
N21 B1 C31 107.0(2) . .
N11 B1 C1 113.1(3) . .
N21 B1 C1 113.4(3) . .
C31 B1 C1 111.2(3) . .
C4 C1 C3 104.7(3) . .
C4 C1 C2 107.2(3) . .
C3 C1 C2 107.2(3) . .
C4 C1 B1 110.5(3) . .
C3 C1 B1 110.4(3) . .
C2 C1 B1 116.1(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C15 N11 N12 108.5(3) . .
C15 N11 B1 133.7(3) . .
N12 N11 B1 117.5(2) . .
C13 N12 N11 106.8(3) . .
C13 N12 Mn1 132.7(2) . .
N11 N12 Mn1 119.93(19) . .
N12 C13 C14 110.6(3) . .
N12 C13 H13 124.7 . .
C14 C13 H13 124.7 . .
C15 C14 C13 104.6(3) . .
C15 C14 H14 127.7 . .
C13 C14 H14 127.7 . .
N11 C15 C14 109.6(3) . .
N11 C15 H15 125.2 . .
C14 C15 H15 125.2 . .
C25 N21 N22 108.4(3) . .
C25 N21 B1 133.8(3) . .
N22 N21 B1 117.8(3) . .
C23 N22 N21 106.4(3) . .
C23 N22 Mn1 133.9(3) . .
N21 N22 Mn1 119.4(2) . .
N22 C23 C24 111.0(4) . .
N22 C23 H23 124.5 . .
C24 C23 H23 124.5 . .
C23 C24 C25 104.8(3) . .
C23 C24 H24 127.6 . .
C25 C24 H24 127.6 . .
N21 C25 C24 109.4(4) . .
N21 C25 H25 125.3 . .
C24 C25 H25 125.3 . .
C32 C31 C33 115.7(3) . 2_656
C32 C31 B1 121.4(3) . .
C33 C31 B1 122.7(3) 2_656 .
C33 C32 C31 122.1(3) . .
C33 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C32 C33 C31 122.1(3) . 2_656
C32 C33 H33 118.9 . .
C31 C33 H33 118.9 2_656 .
C46 O41 C42 111.1(3) . .
C46 O41 Mn1 123.4(2) . .
C42 O41 Mn1 123.5(3) . .
O41 C42 C43 109.9(4) . .
O41 C42 H42A 109.7 . .
C43 C42 H42A 109.7 . .
O41 C42 H42B 109.7 . .
C43 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
C42 C43 C44 111.4(4) . .
C42 C43 H43A 109.3 . .
C44 C43 H43A 109.3 . .
C42 C43 H43B 109.3 . .
C44 C43 H43B 109.3 . .
H43A C43 H43B 108.0 . .
C45 C44 C43 110.2(4) . .
C45 C44 H44A 109.6 . .
C43 C44 H44A 109.6 . .
C45 C44 H44B 109.6 . .
C43 C44 H44B 109.6 . .
H44A C44 H44B 108.1 . .
C46 C45 C44 110.8(4) . .
C46 C45 H45A 109.5 . .
C44 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
O41 C46 C45 111.3(4) . .
O41 C46 H46A 109.4 . .
C45 C46 H46A 109.4 . .
O41 C46 H46B 109.4 . .
C45 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
C52 C51 C51 111.8(8) . 2
C52 C51 H51A 108.2 . .
C51 C51 H51A 109.8 2 .
C52 C51 H51B 110.1 . .
C51 C51 H51B 108.9 2 .
H51A C51 H51B 108.0 . .
C51 C52 C53 115.1(10) . .
C51 C52 H52A 108.5 . .
C53 C52 H52A 108.5 . .
C51 C52 H52B 108.5 . .
C53 C52 H52B 108.5 . .
H52A C52 H52B 107.5 . .
C52 C53 C53 109.8(8) . 2
C52 C53 H53A 111.5 . .
C53 C53 H53A 110.8 2 .
C52 C53 H53B 108.4 . .
C53 C53 H53B 107.8 2 .
H53A C53 H53B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N22 2.185(3) .
Mn1 O41 2.191(3) .
Mn1 N12 2.189(3) .
Mn1 Cl1 2.5258(10) .
Mn1 Cl1 2.5284(9) 2_656
Cl1 Mn1 2.5284(9) 2_656
B1 N11 1.597(4) .
B1 N21 1.598(5) .
B1 C31 1.634(5) .
B1 C1 1.661(5) .
C1 C4 1.549(5) .
C1 C3 1.548(5) .
C1 C2 1.554(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
N11 C15 1.347(4) .
N11 N12 1.376(4) .
N12 C13 1.342(4) .
C13 C14 1.389(5) .
C13 H13 0.9500 .
C14 C15 1.380(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
N21 C25 1.353(5) .
N21 N22 1.379(4) .
N22 C23 1.349(5) .
C23 C24 1.377(6) .
C23 H23 0.9500 .
C24 C25 1.381(6) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C31 C32 1.408(4) .
C31 C33 1.413(4) 2_656
C32 C33 1.394(5) .
C32 H32 0.9500 .
C33 C31 1.413(4) 2_656
C33 H33 0.9500 .
O41 C46 1.433(5) .
O41 C42 1.458(5) .
C42 C43 1.503(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.517(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.515(7) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.497(7) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C51 C52 1.320(16) .
C51 C51 1.44(3) 2
C51 H51A 0.9913 .
C51 H51B 0.9911 .
C52 C53 1.489(14) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C53 1.49(2) 2
C53 H53A 0.9912 .
C53 H53B 0.9912 .
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_4
N22 Mn1 Cl1 Mn1 56.0(5) . 2_656
O41 Mn1 Cl1 Mn1 -124.80(8) . 2_656
N12 Mn1 Cl1 Mn1 141.88(8) . 2_656
Cl1 Mn1 Cl1 Mn1 -30.24(4) 2_656 2_656
N11 B1 C1 C4 180.0(3) . .
N21 B1 C1 C4 60.1(4) . .
C31 B1 C1 C4 -60.5(4) . .
N11 B1 C1 C3 -64.7(4) . .
N21 B1 C1 C3 175.5(3) . .
C31 B1 C1 C3 54.9(4) . .
N11 B1 C1 C2 57.6(4) . .
N21 B1 C1 C2 -62.2(4) . .
C31 B1 C1 C2 177.2(3) . .
N21 B1 N11 C15 126.0(4) . .
C31 B1 N11 C15 -120.6(4) . .
C1 B1 N11 C15 1.7(5) . .
N21 B1 N11 N12 -61.2(3) . .
C31 B1 N11 N12 52.2(4) . .
C1 B1 N11 N12 174.5(3) . .
C15 N11 N12 C13 -0.4(4) . .
B1 N11 N12 C13 -174.9(3) . .
C15 N11 N12 Mn1 172.0(2) . .
B1 N11 N12 Mn1 -2.5(4) . .
N22 Mn1 N12 C13 -144.2(3) . .
O41 Mn1 N12 C13 -52.0(3) . .
Cl1 Mn1 N12 C13 45.6(3) . .
Cl1 Mn1 N12 C13 122.5(5) 2_656 .
N22 Mn1 N12 N11 45.6(2) . .
O41 Mn1 N12 N11 137.8(2) . .
Cl1 Mn1 N12 N11 -124.6(2) . .
Cl1 Mn1 N12 N11 -47.6(7) 2_656 .
N11 N12 C13 C14 0.6(4) . .
Mn1 N12 C13 C14 -170.5(3) . .
N12 C13 C14 C15 -0.5(5) . .
N12 N11 C15 C14 0.1(4) . .
B1 N11 C15 C14 173.4(3) . .
C13 C14 C15 N11 0.2(5) . .
N11 B1 N21 C25 -115.8(4) . .
C31 B1 N21 C25 131.3(4) . .
C1 B1 N21 C25 8.4(5) . .
N11 B1 N21 N22 68.8(3) . .
C31 B1 N21 N22 -44.1(4) . .
C1 B1 N21 N22 -167.1(3) . .
C25 N21 N22 C23 0.2(4) . .
B1 N21 N22 C23 176.7(3) . .
C25 N21 N22 Mn1 174.1(2) . .
B1 N21 N22 Mn1 -9.4(4) . .
O41 Mn1 N22 C23 40.6(4) . .
N12 Mn1 N22 C23 133.0(4) . .
Cl1 Mn1 N22 C23 -140.2(4) . .
Cl1 Mn1 N22 C23 -55.1(4) 2_656 .
O41 Mn1 N22 N21 -131.3(2) . .
N12 Mn1 N22 N21 -38.9(2) . .
Cl1 Mn1 N22 N21 47.9(6) . .
Cl1 Mn1 N22 N21 133.0(2) 2_656 .
N21 N22 C23 C24 -0.1(4) . .
Mn1 N22 C23 C24 -172.8(3) . .
N22 C23 C24 C25 0.0(5) . .
N22 N21 C25 C24 -0.1(4) . .
B1 N21 C25 C24 -175.9(3) . .
C23 C24 C25 N21 0.1(5) . .
N11 B1 C31 C32 36.3(4) . .
N21 B1 C31 C32 148.5(3) . .
C1 B1 C31 C32 -87.2(4) . .
N11 B1 C31 C33 -148.9(3) . 2_656
N21 B1 C31 C33 -36.7(4) . 2_656
C1 B1 C31 C33 87.6(4) . 2_656
C33 C31 C32 C33 -1.7(4) 2_656 .
B1 C31 C32 C33 173.4(3) . .
C31 C32 C33 C31 1.4(5) . 2_656
N22 Mn1 O41 C46 -129.6(4) . .
N12 Mn1 O41 C46 146.0(4) . .
Cl1 Mn1 O41 C46 50.5(4) . .
Cl1 Mn1 O41 C46 -33.2(4) 2_656 .
N22 Mn1 O41 C42 32.5(3) . .
N12 Mn1 O41 C42 -51.9(3) . .
Cl1 Mn1 O41 C42 -147.4(3) . .
Cl1 Mn1 O41 C42 128.9(3) 2_656 .
C46 O41 C42 C43 -60.7(5) . .
Mn1 O41 C42 C43 135.3(3) . .
O41 C42 C43 C44 56.2(6) . .
C42 C43 C44 C45 -52.2(6) . .
C43 C44 C45 C46 51.7(6) . .
C42 O41 C46 C45 61.5(6) . .
Mn1 O41 C46 C45 -134.5(3) . .
C44 C45 C46 O41 -56.8(6) . .
C51 C51 C52 C53 56.1(17) 2 .
C51 C52 C53 C53 -49.9(16) . 2
