#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:33:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179506 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/03/4340390.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_4340390
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            'C38 H58 B2 Cl2 Mn2 N8 O3'
_chemical_formula_weight         877.32
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.6133(13)
_cell_length_b                   11.2328(9)
_cell_length_c                   15.2303(8)
_cell_measurement_reflns_used    16894
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.5
_cell_volume                     4381.9(5)
_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_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54459
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.9096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+7.6377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                2895
_reflns_number_total             4218
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic051689hsi20050930_112753.cif
_cod_data_source_block           wa397,_compound_3a_x_THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 nma'
_cod_database_code               4340390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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_group
Mn1 Mn 0.46520(5) 0.7500 0.38747(8) 0.0224(3) Uani 1 2 d S .
Mn2 Mn 0.34343(5) 0.7500 0.49161(8) 0.0232(3) Uani 1 2 d S .
Cl1 Cl 0.41518(6) 0.59873(14) 0.47565(10) 0.0282(4) Uani 1 1 d . .
B1 B 0.4561(4) 0.7500 0.1722(6) 0.021(2) Uani 1 2 d S .
C1 C 0.4456(4) 0.7500 0.0657(6) 0.027(2) Uani 1 2 d S .
C3 C 0.4128(3) 0.6400(7) 0.0387(4) 0.0410(19) Uani 1 1 d . .
H3A H 0.4317 0.5671 0.0544 0.061 Uiso 1 1 calc R .
H3B H 0.4068 0.6415 -0.0248 0.061 Uiso 1 1 calc R .
H3C H 0.3792 0.6417 0.0694 0.061 Uiso 1 1 calc R .
C4 C 0.4964(4) 0.7500 0.0064(6) 0.037(2) Uani 1 2 d S .
H4A H 0.5172 0.8212 0.0191 0.055 Uiso 1 1 d R .
H4B H 0.4864 0.7500 -0.0557 0.055 Uiso 1 2 d SR .
B2 B 0.2424(4) 0.7500 0.3585(6) 0.020(2) Uani 1 2 d S .
C2 C 0.1945(4) 0.7500 0.2862(6) 0.029(2) Uani 1 2 d S .
C5 C 0.1996(3) 0.8602(8) 0.2245(5) 0.048(2) Uani 1 1 d . .
H5A H 0.2349 0.8624 0.1993 0.071 Uiso 1 1 calc R .
H5B H 0.1934 0.9331 0.2582 0.071 Uiso 1 1 calc R .
H5C H 0.1739 0.8543 0.1771 0.071 Uiso 1 1 calc R .
C6 C 0.1383(4) 0.7500 0.3241(7) 0.046(3) Uani 1 2 d S .
H6A H 0.1334 0.6788 0.3603 0.068 Uiso 1 1 d R .
H6B H 0.1129 0.7500 0.2762 0.068 Uiso 1 2 d SR .
N11 N 0.4893(2) 0.6367(5) 0.2044(3) 0.0230(11) Uani 1 1 d . .
N12 N 0.4951(2) 0.6203(5) 0.2934(3) 0.0267(12) Uani 1 1 d . .
C13 C 0.5231(3) 0.5192(6) 0.3026(5) 0.0429(19) Uani 1 1 d . .
H13 H 0.5333 0.4859 0.3573 0.051 Uiso 1 1 calc R .
C14 C 0.5348(4) 0.4712(8) 0.2218(5) 0.059(2) Uani 1 1 d . .
H14 H 0.5537 0.4001 0.2101 0.071 Uiso 1 1 calc R .
C15 C 0.5134(3) 0.5477(6) 0.1618(4) 0.0397(18) Uani 1 1 d . .
H15 H 0.5154 0.5392 0.0998 0.048 Uiso 1 1 calc R .
N21 N 0.2398(2) 0.6369(5) 0.4220(3) 0.0261(12) Uani 1 1 d . .
N22 N 0.28147(19) 0.6199(5) 0.4777(3) 0.0272(12) Uani 1 1 d . .
C23 C 0.2733(3) 0.5153(7) 0.5181(5) 0.0426(18) Uani 1 1 d . .
H23 H 0.2960 0.4816 0.5607 0.051 Uiso 1 1 calc R .
C24 C 0.2275(3) 0.4629(8) 0.4895(6) 0.056(2) Uani 1 1 d . .
H24 H 0.2133 0.3886 0.5073 0.068 Uiso 1 1 calc R .
C25 C 0.2070(3) 0.5420(7) 0.4295(6) 0.0453(19) Uani 1 1 d . .
H25 H 0.1751 0.5320 0.3984 0.054 Uiso 1 1 calc R .
C31 C 0.4012(3) 0.7500 0.2285(5) 0.0198(18) Uani 1 2 d S .
C32 C 0.3753(2) 0.6438(5) 0.2509(4) 0.0196(13) Uani 1 1 d . .
H32 H 0.3914 0.5697 0.2379 0.024 Uiso 1 1 calc R .
C33 C 0.3266(2) 0.6449(6) 0.2917(4) 0.0246(14) Uani 1 1 d . .
H33 H 0.3106 0.5708 0.3053 0.030 Uiso 1 1 calc R .
C34 C 0.2998(3) 0.7500 0.3138(5) 0.0217(19) Uani 1 2 d S .
O41 O 0.5333(2) 0.7500 0.4714(4) 0.0368(16) Uani 1 2 d S .
C42 C 0.5322(5) 0.7500 0.5658(8) 0.085(5) Uani 1 2 d S .
H42 H 0.5138 0.6784 0.5878 0.102 Uiso 1 1 d R .
C43 C 0.5866(7) 0.7500 0.5951(10) 0.089(5) Uani 1 2 d S .
H43 H 0.5935 0.8215 0.6313 0.107 Uiso 1 1 d R .
C44 C 0.6198(5) 0.7500 0.5194(12) 0.078(5) Uani 1 2 d S .
H44 H 0.6424 0.6785 0.5195 0.094 Uiso 1 1 d R .
C45 C 0.5872(5) 0.7500 0.4441(8) 0.079(5) Uani 1 2 d S .
H45A H 0.5944 0.6786 0.4081 0.095 Uiso 1 1 d R .
O51 O 0.3383(3) 0.7500 0.6366(5) 0.050(2) Uani 1 2 d S .
C52 C 0.2922(4) 0.7500 0.6821(6) 0.039(3) Uani 1 2 d S .
H52 H 0.2717 0.8212 0.6656 0.047 Uiso 1 1 d R .
C53 C 0.3002(6) 0.7500 0.7692(8) 0.063(4) Uani 1 2 d S .
H53 H 0.2843 0.6784 0.7960 0.076 Uiso 1 1 d R .
C54 C 0.3521(5) 0.7500 0.7823(7) 0.073(4) Uani 1 2 d S .
H54 H 0.3630 0.6783 0.8155 0.088 Uiso 1 1 d R .
C55 C 0.3747(5) 0.7500 0.6966(7) 0.076(5) Uani 1 2 d S .
H55 H 0.3970 0.8213 0.6895 0.091 Uiso 1 1 d R .
O61 O 0.1816(14) 0.7500 0.707(2) 0.151(12) Uiso 0.50 2 d SP 1
C62 C 0.1571(9) 0.648(2) 0.6387(16) 0.076(6) Uiso 0.50 1 d P 1
H62A H 0.1674 0.6602 0.5767 0.091 Uiso 0.50 1 calc PR 1
H62B H 0.1650 0.5650 0.6571 0.091 Uiso 0.50 1 calc PR 1
C63 C 0.1041(7) 0.6816(16) 0.6560(14) 0.054(5) Uiso 0.50 1 d P 1
H63A H 0.0925 0.6505 0.7137 0.065 Uiso 0.50 1 calc PR 1
H63B H 0.0805 0.6505 0.6099 0.065 Uiso 0.50 1 calc PR 1
O61' O 0.1906(7) 0.7500 0.6460(12) 0.055(4) Uiso 0.50 2 d SP 2
C62' C 0.1596(8) 0.6512(17) 0.6838(13) 0.056(5) Uiso 0.50 1 d P 2
H62C H 0.1503 0.6630 0.7463 0.067 Uiso 0.50 1 calc PR 2
H62D H 0.1751 0.5716 0.6743 0.067 Uiso 0.50 1 calc PR 2
C63' C 0.1121(8) 0.6834(17) 0.6152(14) 0.058(5) Uiso 0.50 1 d P 2
H63C H 0.1193 0.6515 0.5559 0.069 Uiso 0.50 1 calc PR 2
H63D H 0.0783 0.6515 0.6362 0.069 Uiso 0.50 1 calc PR 2
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
O41 Mn1 N12 96.02(19) . 8_575
O41 Mn1 N12 96.02(19) . .
N12 Mn1 N12 83.8(3) 8_575 .
O41 Mn1 Cl1 95.45(13) . .
N12 Mn1 Cl1 168.51(15) 8_575 .
N12 Mn1 Cl1 94.49(14) . .
O41 Mn1 Cl1 95.45(13) . 8_575
N12 Mn1 Cl1 94.50(14) 8_575 8_575
N12 Mn1 Cl1 168.51(15) . 8_575
Cl1 Mn1 Cl1 84.94(8) . 8_575
N22 Mn2 N22 84.8(3) 8_575 .
N22 Mn2 O51 93.1(2) 8_575 .
N22 Mn2 O51 93.1(2) . .
N22 Mn2 Cl1 94.03(14) 8_575 8_575
N22 Mn2 Cl1 168.85(14) . 8_575
O51 Mn2 Cl1 98.04(16) . 8_575
N22 Mn2 Cl1 168.85(14) 8_575 .
N22 Mn2 Cl1 94.03(14) . .
O51 Mn2 Cl1 98.04(16) . .
Cl1 Mn2 Cl1 85.01(8) 8_575 .
Mn2 Cl1 Mn1 88.13(6) . .
N11 B1 N11 104.7(7) . 8_575
N11 B1 C1 112.8(5) . .
N11 B1 C1 112.8(5) 8_575 .
N11 B1 C31 107.1(5) . .
N11 B1 C31 107.1(5) 8_575 .
C1 B1 C31 112.0(7) . .
C3 C1 C3 105.7(8) . 8_575
C3 C1 C4 107.1(5) . .
C3 C1 C4 107.1(5) 8_575 .
C3 C1 B1 110.5(5) . .
C3 C1 B1 110.5(5) 8_575 .
C4 C1 B1 115.4(8) . .
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 109.4 . .
C1 C4 H4B 109.6 . .
H4A C4 H4B 109.5 . .
N21 B2 N21 105.3(6) 8_575 .
N21 B2 C34 107.0(5) 8_575 .
N21 B2 C34 107.0(5) . .
N21 B2 C2 111.9(5) 8_575 .
N21 B2 C2 111.9(5) . .
C34 B2 C2 113.3(7) . .
C6 C2 C5 107.6(6) . 8_575
C6 C2 C5 107.6(6) . .
C5 C2 C5 105.0(8) 8_575 .
C6 C2 B2 116.2(7) . .
C5 C2 B2 109.8(5) 8_575 .
C5 C2 B2 109.9(5) . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C2 C6 H6A 109.3 . .
C2 C6 H6B 109.9 . .
H6A C6 H6B 109.5 . .
C15 N11 N12 109.1(5) . .
C15 N11 B1 133.3(6) . .
N12 N11 B1 117.6(5) . .
C13 N12 N11 105.9(5) . .
C13 N12 Mn1 132.8(4) . .
N11 N12 Mn1 121.3(4) . .
N12 C13 C14 110.6(6) . .
N12 C13 H13 124.7 . .
C14 C13 H13 124.7 . .
C15 C14 C13 105.3(6) . .
C15 C14 H14 127.3 . .
C13 C14 H14 127.3 . .
N11 C15 C14 109.2(6) . .
N11 C15 H15 125.4 . .
C14 C15 H15 125.4 . .
C25 N21 N22 108.6(5) . .
C25 N21 B2 134.3(6) . .
N22 N21 B2 116.7(5) . .
C23 N22 N21 106.4(5) . .
C23 N22 Mn2 131.3(5) . .
N21 N22 Mn2 122.3(4) . .
N22 C23 C24 111.2(7) . .
N22 C23 H23 124.4 . .
C24 C23 H23 124.4 . .
C25 C24 C23 105.0(7) . .
C25 C24 H24 127.5 . .
C23 C24 H24 127.5 . .
N21 C25 C24 108.9(7) . .
N21 C25 H25 125.6 . .
C24 C25 H25 125.6 . .
C32 C31 C32 116.1(7) . 8_575
C32 C31 B1 121.9(4) . .
C32 C31 B1 121.9(4) 8_575 .
C33 C32 C31 121.5(6) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C32 C33 C34 123.3(6) . .
C32 C33 H33 118.3 . .
C34 C33 H33 118.3 . .
C33 C34 C33 114.3(8) 8_575 .
C33 C34 B2 122.8(4) 8_575 .
C33 C34 B2 122.8(4) . .
C42 O41 C45 107.9(9) . .
C42 O41 Mn1 125.1(7) . .
C45 O41 Mn1 127.0(6) . .
O41 C42 C43 106.6(12) . .
O41 C42 H42 110.3 . .
C43 C42 H42 110.4 . .
C44 C43 C42 108.7(11) . .
C44 C43 H43 109.9 . .
C42 C43 H43 109.9 . .
C45 C44 C43 107.4(10) . .
C45 C44 H44 110.3 . .
C43 C44 H44 110.2 . .
C44 C45 O41 109.4(10) . .
C44 C45 H45A 109.7 . .
O41 C45 H45A 109.9 . .
C55 O51 C52 105.1(9) . .
C55 O51 Mn2 131.0(7) . .
C52 O51 Mn2 123.8(6) . .
C53 C52 O51 111.6(11) . .
C53 C52 H52 109.4 . .
O51 C52 H52 109.2 . .
C54 C53 C52 107.3(12) . .
C54 C53 H53 110.3 . .
C52 C53 H53 110.1 . .
C53 C54 C55 105.4(11) . .
C53 C54 H54 110.7 . .
C55 C54 H54 110.6 . .
O51 C55 C54 110.5(11) . .
O51 C55 H55 109.7 . .
C54 C55 H55 109.5 . .
C62 O61 C62 87(2) . 8_575
C63 C62 O61 93.3(19) . .
C63 C62 H62A 113.1 . .
O61 C62 H62A 113.1 . .
C63 C62 H62B 113.1 . .
O61 C62 H62B 113.1 . .
H62A C62 H62B 110.4 . .
C62 C63 C63 105.5(12) . 8_575
C62 C63 H63A 110.7 . .
C63 C63 H63A 110.7 8_575 .
C62 C63 H63B 110.7 . .
C63 C63 H63B 110.7 8_575 .
H63A C63 H63B 108.8 . .
C62' O61' C62' 96.9(19) 8_575 .
O61' C62' C63' 89.2(14) . .
O61' C62' H62C 113.8 . .
C63' C62' H62C 113.8 . .
O61' C62' H62D 113.8 . .
C63' C62' H62D 113.8 . .
H62C C62' H62D 111.0 . .
C63' C63' C62' 102.7(9) 8_575 .
C63' C63' H63C 111.2 8_575 .
C62' C63' H63C 111.2 . .
C63' C63' H63D 111.2 8_575 .
C62' C63' H63D 111.2 . .
H63C C63' H63D 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O41 2.163(6) .
Mn1 N12 2.183(5) 8_575
Mn1 N12 2.183(5) .
Mn1 Cl1 2.5164(18) .
Mn1 Cl1 2.5164(18) 8_575
Mn2 N22 2.167(5) 8_575
Mn2 N22 2.167(5) .
Mn2 O51 2.212(7) .
Mn2 Cl1 2.5147(18) 8_575
Mn2 Cl1 2.5148(18) .
B1 N11 1.608(8) .
B1 N11 1.608(8) 8_575
B1 C1 1.644(12) .
B1 C31 1.646(12) .
C1 C3 1.550(9) .
C1 C3 1.550(9) 8_575
C1 C4 1.585(12) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9799 .
B2 N21 1.599(7) 8_575
B2 N21 1.599(7) .
B2 C34 1.620(12) .
B2 C2 1.648(13) .
C2 C6 1.550(13) .
C2 C5 1.559(9) 8_575
C2 C5 1.559(9) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9799 .
C6 H6B 0.9800 .
N11 C15 1.343(8) .
N11 N12 1.376(7) .
N12 C13 1.349(8) .
C13 C14 1.378(10) .
C13 H13 0.9500 .
C14 C15 1.368(10) .
C14 H14 0.9500 .
C15 H15 0.9500 .
N21 C25 1.362(8) .
N21 N22 1.377(7) .
N22 C23 1.343(8) .
C23 C24 1.381(11) .
C23 H23 0.9500 .
C24 C25 1.380(11) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C31 C32 1.406(7) .
C31 C32 1.406(7) 8_575
C32 C33 1.396(8) .
C32 H32 0.9500 .
C33 C34 1.406(8) .
C33 H33 0.9500 .
C34 C33 1.406(8) 8_575
O41 C42 1.437(13) .
O41 C45 1.441(12) .
C42 C43 1.463(19) .
C42 H42 0.9900 .
C43 C44 1.43(2) .
C43 H43 0.9900 .
C44 C45 1.419(18) .
C44 H44 0.9900 .
C45 H45A 0.9900 .
O51 C55 1.306(13) .
O51 C52 1.369(12) .
C52 C53 1.342(15) .
C52 H52 0.9900 .
C53 C54 1.344(18) .
C53 H53 0.9900 .
C54 C55 1.428(16) .
C54 H54 0.9900 .
C55 H55 0.9900 .
O61 C62 1.67(3) .
O61 C62 1.67(3) 8_575
C62 C63 1.44(3) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C63 1.54(4) 8_575
C63 H63A 0.9900 .
C63 H63B 0.9900 .
O61' C62' 1.48(2) 8_575
O61' C62' 1.48(2) .
C62' C63' 1.64(3) .
C62' H62C 0.9900 .
C62' H62D 0.9900 .
C63' C63' 1.50(4) 8_575
C63' H63C 0.9900 .
C63' H63D 0.9900 .
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 Mn2 Cl1 Mn1 58.0(8) 8_575 .
N22 Mn2 Cl1 Mn1 141.30(14) . .
O51 Mn2 Cl1 Mn1 -125.00(15) . .
Cl1 Mn2 Cl1 Mn1 -27.56(7) 8_575 .
O41 Mn1 Cl1 Mn2 122.56(12) . .
N12 Mn1 Cl1 Mn2 -60.1(7) 8_575 .
N12 Mn1 Cl1 Mn2 -140.95(15) . .
Cl1 Mn1 Cl1 Mn2 27.54(8) 8_575 .
N11 B1 C1 C3 62.5(9) . .
N11 B1 C1 C3 -179.2(6) 8_575 .
C31 B1 C1 C3 -58.3(5) . .
N11 B1 C1 C3 179.2(6) . 8_575
N11 B1 C1 C3 -62.5(9) 8_575 8_575
C31 B1 C1 C3 58.3(5) . 8_575
N11 B1 C1 C4 -59.2(5) . .
N11 B1 C1 C4 59.2(5) 8_575 .
C31 B1 C1 C4 180.000(1) . .
N21 B2 C2 C6 -58.9(5) 8_575 .
N21 B2 C2 C6 58.9(5) . .
C34 B2 C2 C6 180.0 . .
N21 B2 C2 C5 178.6(6) 8_575 8_575
N21 B2 C2 C5 -63.5(8) . 8_575
C34 B2 C2 C5 57.5(5) . 8_575
N21 B2 C2 C5 63.5(8) 8_575 .
N21 B2 C2 C5 -178.6(6) . .
C34 B2 C2 C5 -57.5(5) . .
N11 B1 N11 C15 -116.9(7) 8_575 .
C1 B1 N11 C15 6.0(11) . .
C31 B1 N11 C15 129.6(8) . .
N11 B1 N11 N12 64.4(8) 8_575 .
C1 B1 N11 N12 -172.6(6) . .
C31 B1 N11 N12 -49.0(7) . .
C15 N11 N12 C13 -0.3(8) . .
B1 N11 N12 C13 178.7(6) . .
C15 N11 N12 Mn1 176.8(5) . .
B1 N11 N12 Mn1 -4.3(7) . .
O41 Mn1 N12 C13 39.8(7) . .
N12 Mn1 N12 C13 135.2(6) 8_575 .
Cl1 Mn1 N12 C13 -56.2(7) . .
Cl1 Mn1 N12 C13 -143.0(7) 8_575 .
O41 Mn1 N12 N11 -136.4(5) . .
N12 Mn1 N12 N11 -41.0(5) 8_575 .
Cl1 Mn1 N12 N11 127.6(4) . .
Cl1 Mn1 N12 N11 40.9(11) 8_575 .
N11 N12 C13 C14 -0.3(9) . .
Mn1 N12 C13 C14 -176.9(6) . .
N12 C13 C14 C15 0.8(11) . .
N12 N11 C15 C14 0.8(9) . .
B1 N11 C15 C14 -177.9(7) . .
C13 C14 C15 N11 -0.9(10) . .
N21 B2 N21 C25 121.5(7) 8_575 .
C34 B2 N21 C25 -124.8(8) . .
C2 B2 N21 C25 -0.2(10) . .
N21 B2 N21 N22 -66.1(7) 8_575 .
C34 B2 N21 N22 47.5(7) . .
C2 B2 N21 N22 172.1(5) . .
C25 N21 N22 C23 0.0(7) . .
B2 N21 N22 C23 -174.3(5) . .
C25 N21 N22 Mn2 -178.4(5) . .
B2 N21 N22 Mn2 7.4(7) . .
N22 Mn2 N22 C23 -140.9(5) 8_575 .
O51 Mn2 N22 C23 -48.1(6) . .
Cl1 Mn2 N22 C23 134.9(7) 8_575 .
Cl1 Mn2 N22 C23 50.2(6) . .
N22 Mn2 N22 N21 37.0(5) 8_575 .
O51 Mn2 N22 N21 129.8(4) . .
Cl1 Mn2 N22 N21 -47.3(11) 8_575 .
Cl1 Mn2 N22 N21 -131.9(4) . .
N21 N22 C23 C24 0.6(8) . .
Mn2 N22 C23 C24 178.7(5) . .
N22 C23 C24 C25 -0.9(10) . .
N22 N21 C25 C24 -0.5(9) . .
B2 N21 C25 C24 172.3(7) . .
C23 C24 C25 N21 0.8(10) . .
N11 B1 C31 C32 -36.6(9) . .
N11 B1 C31 C32 -148.5(6) 8_575 .
C1 B1 C31 C32 87.4(6) . .
N11 B1 C31 C32 148.5(6) . 8_575
N11 B1 C31 C32 36.6(9) 8_575 8_575
C1 B1 C31 C32 -87.4(6) . 8_575
C32 C31 C32 C33 0.9(11) 8_575 .
B1 C31 C32 C33 -174.3(6) . .
C31 C32 C33 C34 -0.3(10) . .
C32 C33 C34 C33 -0.4(11) . 8_575
C32 C33 C34 B2 178.0(7) . .
N21 B2 C34 C33 -34.7(9) 8_575 8_575
N21 B2 C34 C33 -147.1(6) . 8_575
C2 B2 C34 C33 89.1(7) . 8_575
N21 B2 C34 C33 147.1(6) 8_575 .
N21 B2 C34 C33 34.7(9) . .
C2 B2 C34 C33 -89.1(7) . .
N12 Mn1 O41 C42 137.83(14) 8_575 .
N12 Mn1 O41 C42 -137.83(14) . .
Cl1 Mn1 O41 C42 -42.71(4) . .
Cl1 Mn1 O41 C42 42.71(4) 8_575 .
N12 Mn1 O41 C45 -42.17(14) 8_575 .
N12 Mn1 O41 C45 42.17(14) . .
Cl1 Mn1 O41 C45 137.29(4) . .
Cl1 Mn1 O41 C45 -137.29(4) 8_575 .
C45 O41 C42 C43 0.000(2) . .
Mn1 O41 C42 C43 180.000(1) . .
O41 C42 C43 C44 0.000(2) . .
C42 C43 C44 C45 0.000(2) . .
C43 C44 C45 O41 0.000(2) . .
C42 O41 C45 C44 0.000(2) . .
Mn1 O41 C45 C44 180.000(2) . .
N22 Mn2 O51 C55 -137.54(14) 8_575 .
N22 Mn2 O51 C55 137.55(14) . .
Cl1 Mn2 O51 C55 -43.03(5) 8_575 .
Cl1 Mn2 O51 C55 43.03(5) . .
N22 Mn2 O51 C52 42.46(14) 8_575 .
N22 Mn2 O51 C52 -42.45(14) . .
Cl1 Mn2 O51 C52 136.97(5) 8_575 .
Cl1 Mn2 O51 C52 -136.97(5) . .
C55 O51 C52 C53 0.000(2) . .
Mn2 O51 C52 C53 180.000(2) . .
O51 C52 C53 C54 0.000(2) . .
C52 C53 C54 C55 0.000(2) . .
C52 O51 C55 C54 0.000(2) . .
Mn2 O51 C55 C54 180.000(2) . .
C53 C54 C55 O51 0.000(2) . .
C62 O61 C62 C63 -65(2) 8_575 .
O61 C62 C63 C63 43.0(16) . 8_575
C62' O61' C62' C63' 71.6(18) 8_575 .
O61' C62' C63' C63' -40.2(11) . 8_575
