#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:39:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178575 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/85/4068540.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_4068540
loop_
_publ_author_name
'Walter, Marc D.'
'Sofield, Chadwick D.'
'Booth, Corwin H.'
'Andersen, Richard A.'
_publ_section_title
;
 Spin Equilibria in Monomeric Manganocenes: Solid-State Magnetic and EXAFS
 Studies
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2005
_journal_paper_doi               10.1021/om800922j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C26 H42 Mn'
_chemical_formula_sum            'C26 H42 Mn'
_chemical_formula_weight         409.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            8
_cell_length_a                   11.6930(2)
_cell_length_b                   12.3169(2)
_cell_length_c                   32.8766(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2.4
_cell_volume                     4734.94(15)
_computing_cell_refinement       'Bruker SAINT V. 6.40'
_computing_data_collection       'Bruker SMART V. 5.054D'
_computing_data_reduction        'Bruker SAINT V. 6.40'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       /w-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  0.1165
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17641
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.8847
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0687
_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)+(0.0356P)²+9.4119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2382
_reflns_number_total             3401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800922j_si_002.cif
_cod_data_source_block           tBu4Mn
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4068540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, 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 0.2500 1.2500 0.04352(3) 0.0241(3) Uani 1 2 d S
Mn2 Mn 0.2500 0.7500 0.18118(3) 0.0247(3) Uani 1 2 d S
C1 C 0.0912(4) 1.2970(4) 0.07363(14) 0.0268(12) Uani 1 1 d .
C2 C 0.0734(4) 1.2506(4) 0.03460(13) 0.0289(11) Uani 1 1 d .
H2 H 0.0314 1.1862 0.0292 0.035 Uiso 1 1 calc R
C3 C 0.1285(4) 1.3162(4) 0.00494(14) 0.0270(12) Uani 1 1 d .
H3 H 0.1284 1.3035 -0.0236 0.032 Uiso 1 1 calc R
C4 C 0.1834(4) 1.4035(4) 0.02499(14) 0.0250(12) Uani 1 1 d .
C5 C 0.1600(4) 1.3898(4) 0.06729(14) 0.0251(11) Uani 1 1 d .
H5 H 0.1868 1.4364 0.0882 0.030 Uiso 1 1 calc R
C6 C 0.0945(4) 0.6738(4) 0.16271(14) 0.0270(12) Uani 1 1 d .
C7 C 0.1917(4) 0.6297(4) 0.14267(15) 0.0266(12) Uani 1 1 d .
H7 H 0.2049 0.6316 0.1142 0.032 Uiso 1 1 calc R
C8 C 0.2657(5) 0.5825(4) 0.17184(14) 0.0318(13) Uani 1 1 d .
H8 H 0.3365 0.5478 0.1663 0.038 Uiso 1 1 calc R
C9 C 0.2149(4) 0.5963(4) 0.21133(14) 0.0263(12) Uani 1 1 d .
C10 C 0.1101(4) 0.6524(4) 0.20480(15) 0.0271(12) Uani 1 1 d .
H10 H 0.0579 0.6726 0.2256 0.032 Uiso 1 1 calc R
C11 C 0.0360(4) 1.2622(4) 0.11359(14) 0.0289(12) Uani 1 1 d .
C12 C 0.0885(5) 1.3201(4) 0.15013(15) 0.0409(14) Uani 1 1 d .
H12A H 0.1712 1.3074 0.1505 0.061 Uiso 1 1 calc R
H12B H 0.0544 1.2918 0.1752 0.061 Uiso 1 1 calc R
H12C H 0.0735 1.3982 0.1481 0.061 Uiso 1 1 calc R
C13 C -0.0921(4) 1.2889(4) 0.11117(16) 0.0393(14) Uani 1 1 d .
H13A H -0.1019 1.3668 0.1062 0.059 Uiso 1 1 calc R
H13B H -0.1291 1.2692 0.1369 0.059 Uiso 1 1 calc R
H13C H -0.1269 1.2477 0.0889 0.059 Uiso 1 1 calc R
C14 C 0.0486(5) 1.1382(4) 0.11984(17) 0.0411(15) Uani 1 1 d .
H14A H 0.0167 1.0999 0.0963 0.062 Uiso 1 1 calc R
H14B H 0.0074 1.1163 0.1445 0.062 Uiso 1 1 calc R
H14C H 0.1298 1.1198 0.1227 0.062 Uiso 1 1 calc R
C15 C 0.2425(5) 1.5000(4) 0.00480(14) 0.0277(11) Uani 1 1 d .
C16 C 0.1494(5) 1.5862(4) -0.00311(18) 0.0474(16) Uani 1 1 d .
H16A H 0.0905 1.5557 -0.0210 0.071 Uiso 1 1 calc R
H16B H 0.1839 1.6498 -0.0161 0.071 Uiso 1 1 calc R
H16C H 0.1146 1.6077 0.0228 0.071 Uiso 1 1 calc R
C17 C 0.3342(5) 1.5495(4) 0.03193(16) 0.0393(14) Uani 1 1 d .
H17A H 0.3001 1.5710 0.0579 0.059 Uiso 1 1 calc R
H17B H 0.3669 1.6134 0.0185 0.059 Uiso 1 1 calc R
H17C H 0.3945 1.4958 0.0368 0.059 Uiso 1 1 calc R
C18 C 0.2970(5) 1.4676(4) -0.03579(15) 0.0406(15) Uani 1 1 d .
H18A H 0.3574 1.4140 -0.0309 0.061 Uiso 1 1 calc R
H18B H 0.3300 1.5320 -0.0488 0.061 Uiso 1 1 calc R
H18C H 0.2385 1.4362 -0.0536 0.061 Uiso 1 1 calc R
C19 C -0.0111(4) 0.7205(4) 0.14235(14) 0.0287(13) Uani 1 1 d .
C20 C -0.0796(4) 0.7927(4) 0.17186(15) 0.0383(14) Uani 1 1 d .
H20A H -0.1043 0.7495 0.1953 0.057 Uiso 1 1 calc R
H20B H -0.1469 0.8220 0.1578 0.057 Uiso 1 1 calc R
H20C H -0.0313 0.8527 0.1812 0.057 Uiso 1 1 calc R
C21 C 0.0214(5) 0.7877(4) 0.10465(14) 0.0385(14) Uani 1 1 d .
H21A H 0.0702 0.8486 0.1129 0.058 Uiso 1 1 calc R
H21B H -0.0481 0.8157 0.0917 0.058 Uiso 1 1 calc R
H21C H 0.0629 0.7417 0.0853 0.058 Uiso 1 1 calc R
C22 C -0.0873(5) 0.6250(4) 0.12904(16) 0.0391(14) Uani 1 1 d .
H22A H -0.0449 0.5788 0.1100 0.059 Uiso 1 1 calc R
H22B H -0.1561 0.6531 0.1157 0.059 Uiso 1 1 calc R
H22C H -0.1093 0.5824 0.1530 0.059 Uiso 1 1 calc R
C23 C 0.2590(5) 0.5451(4) 0.25034(14) 0.0305(12) Uani 1 1 d .
C24 C 0.1902(5) 0.5870(4) 0.28708(15) 0.0422(15) Uani 1 1 d .
H24A H 0.1952 0.6664 0.2882 0.063 Uiso 1 1 calc R
H24B H 0.2216 0.5560 0.3122 0.063 Uiso 1 1 calc R
H24C H 0.1099 0.5653 0.2842 0.063 Uiso 1 1 calc R
C25 C 0.3856(5) 0.5693(5) 0.25673(17) 0.0456(16) Uani 1 1 d .
H25A H 0.4291 0.5442 0.2330 0.068 Uiso 1 1 calc R
H25B H 0.4126 0.5315 0.2811 0.068 Uiso 1 1 calc R
H25C H 0.3964 0.6477 0.2601 0.068 Uiso 1 1 calc R
C26 C 0.2406(5) 0.4216(4) 0.24696(16) 0.0421(14) Uani 1 1 d .
H26A H 0.1598 0.4066 0.2415 0.063 Uiso 1 1 calc R
H26B H 0.2631 0.3867 0.2725 0.063 Uiso 1 1 calc R
H26C H 0.2874 0.3928 0.2247 0.063 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'
Mn Mn 0.3368 0.7283 '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
C3 Mn1 C3 104.5(3) . 2_575
C3 Mn1 C2 39.95(18) . .
C3 Mn1 C2 126.47(19) 2_575 .
C3 Mn1 C2 126.47(19) . 2_575
C3 Mn1 C2 39.95(18) 2_575 2_575
C2 Mn1 C2 163.8(3) . 2_575
C3 Mn1 C4 39.32(17) . .
C3 Mn1 C4 115.08(18) 2_575 .
C2 Mn1 C4 66.1(2) . .
C2 Mn1 C4 108.9(2) 2_575 .
C3 Mn1 C4 115.08(18) . 2_575
C3 Mn1 C4 39.32(17) 2_575 2_575
C2 Mn1 C4 108.9(2) . 2_575
C2 Mn1 C4 66.1(2) 2_575 2_575
C4 Mn1 C4 146.8(3) . 2_575
C3 Mn1 C5 64.81(18) . .
C3 Mn1 C5 150.19(18) 2_575 .
C2 Mn1 C5 64.30(19) . .
C2 Mn1 C5 122.4(2) 2_575 .
C4 Mn1 C5 38.79(16) . .
C4 Mn1 C5 170.27(18) 2_575 .
C3 Mn1 C5 150.19(18) . 2_575
C3 Mn1 C5 64.81(18) 2_575 2_575
C2 Mn1 C5 122.4(2) . 2_575
C2 Mn1 C5 64.30(19) 2_575 2_575
C4 Mn1 C5 170.27(18) . 2_575
C4 Mn1 C5 38.79(16) 2_575 2_575
C5 Mn1 C5 137.7(2) . 2_575
C3 Mn1 C1 164.92(18) . 2_575
C3 Mn1 C1 65.78(18) 2_575 2_575
C2 Mn1 C1 155.1(2) . 2_575
C2 Mn1 C1 38.78(17) 2_575 2_575
C4 Mn1 C1 132.43(18) . 2_575
C4 Mn1 C1 65.44(18) 2_575 2_575
C5 Mn1 C1 117.45(17) . 2_575
C5 Mn1 C1 37.95(17) 2_575 2_575
C3 Mn1 C1 65.78(18) . .
C3 Mn1 C1 164.92(18) 2_575 .
C2 Mn1 C1 38.78(17) . .
C2 Mn1 C1 155.1(2) 2_575 .
C4 Mn1 C1 65.44(18) . .
C4 Mn1 C1 132.43(18) 2_575 .
C5 Mn1 C1 37.95(17) . .
C5 Mn1 C1 117.45(17) 2_575 .
C1 Mn1 C1 126.1(2) 2_575 .
C7 Mn2 C7 104.4(3) . 2_565
C7 Mn2 C8 126.02(19) . 2_565
C7 Mn2 C8 39.83(18) 2_565 2_565
C7 Mn2 C8 39.83(18) . .
C7 Mn2 C8 126.02(19) 2_565 .
C8 Mn2 C8 163.1(3) 2_565 .
C7 Mn2 C6 39.52(18) . .
C7 Mn2 C6 114.98(19) 2_565 .
C8 Mn2 C6 108.5(2) 2_565 .
C8 Mn2 C6 66.4(2) . .
C7 Mn2 C6 114.98(19) . 2_565
C7 Mn2 C6 39.52(18) 2_565 2_565
C8 Mn2 C6 66.4(2) 2_565 2_565
C8 Mn2 C6 108.5(2) . 2_565
C6 Mn2 C6 146.9(3) . 2_565
C7 Mn2 C10 149.82(19) . 2_565
C7 Mn2 C10 64.76(19) 2_565 2_565
C8 Mn2 C10 64.75(19) 2_565 2_565
C8 Mn2 C10 122.10(19) . 2_565
C6 Mn2 C10 170.41(19) . 2_565
C6 Mn2 C10 38.49(17) 2_565 2_565
C7 Mn2 C10 64.76(19) . .
C7 Mn2 C10 149.82(19) 2_565 .
C8 Mn2 C10 122.10(19) 2_565 .
C8 Mn2 C10 64.75(19) . .
C6 Mn2 C10 38.49(17) . .
C6 Mn2 C10 170.41(19) 2_565 .
C10 Mn2 C10 138.1(3) 2_565 .
C7 Mn2 C9 164.98(18) . 2_565
C7 Mn2 C9 65.97(18) 2_565 2_565
C8 Mn2 C9 39.29(17) 2_565 2_565
C8 Mn2 C9 155.18(19) . 2_565
C6 Mn2 C9 132.27(18) . 2_565
C6 Mn2 C9 65.58(18) 2_565 2_565
C10 Mn2 C9 38.21(17) 2_565 2_565
C10 Mn2 C9 117.41(17) . 2_565
C7 Mn2 C9 65.97(18) . .
C7 Mn2 C9 164.98(18) 2_565 .
C8 Mn2 C9 155.18(19) 2_565 .
C8 Mn2 C9 39.29(17) . .
C6 Mn2 C9 65.58(18) . .
C6 Mn2 C9 132.27(18) 2_565 .
C10 Mn2 C9 117.41(17) 2_565 .
C10 Mn2 C9 38.21(17) . .
C9 Mn2 C9 125.8(2) 2_565 .
C5 C1 C2 106.0(4) . .
C5 C1 C11 126.5(4) . .
C2 C1 C11 127.1(5) . .
C5 C1 Mn1 70.3(3) . .
C2 C1 Mn1 66.9(3) . .
C11 C1 Mn1 132.6(3) . .
C1 C2 C3 109.0(5) . .
C1 C2 Mn1 74.3(3) . .
C3 C2 Mn1 69.5(3) . .
C1 C2 H2 125.5 . .
C3 C2 H2 125.5 . .
Mn1 C2 H2 122.3 . .
C4 C3 C2 108.6(4) . .
C4 C3 Mn1 72.7(3) . .
C2 C3 Mn1 70.6(3) . .
C4 C3 H3 125.7 . .
C2 C3 H3 125.7 . .
Mn1 C3 H3 122.7 . .
C3 C4 C5 106.0(4) . .
C3 C4 C15 126.5(4) . .
C5 C4 C15 127.1(4) . .
C3 C4 Mn1 68.0(3) . .
C5 C4 Mn1 71.8(3) . .
C15 C4 Mn1 130.5(3) . .
C1 C5 C4 110.4(4) . .
C1 C5 Mn1 71.7(3) . .
C4 C5 Mn1 69.5(3) . .
C1 C5 H5 124.8 . .
C4 C5 H5 124.8 . .
Mn1 C5 H5 125.6 . .
C10 C6 C7 106.2(4) . .
C10 C6 C19 127.1(4) . .
C7 C6 C19 126.2(4) . .
C10 C6 Mn2 72.3(3) . .
C7 C6 Mn2 67.6(3) . .
C19 C6 Mn2 130.7(3) . .
C8 C7 C6 109.4(4) . .
C8 C7 Mn2 71.2(3) . .
C6 C7 Mn2 72.9(3) . .
C8 C7 H7 125.3 . .
C6 C7 H7 125.3 . .
Mn2 C7 H7 122.3 . .
C7 C8 C9 108.1(5) . .
C7 C8 Mn2 69.0(3) . .
C9 C8 Mn2 73.4(3) . .
C7 C8 H8 125.9 . .
C9 C8 H8 125.9 . .
Mn2 C8 H8 123.2 . .
C10 C9 C8 106.1(4) . .
C10 C9 C23 128.3(4) . .
C8 C9 C23 125.0(4) . .
C10 C9 Mn2 70.8(3) . .
C8 C9 Mn2 67.3(3) . .
C23 C9 Mn2 133.0(3) . .
C6 C10 C9 110.3(4) . .
C6 C10 Mn2 69.2(3) . .
C9 C10 Mn2 71.0(3) . .
C6 C10 H10 124.8 . .
C9 C10 H10 124.8 . .
Mn2 C10 H10 126.6 . .
C1 C11 C12 112.1(4) . .
C1 C11 C13 107.9(4) . .
C12 C11 C13 109.5(4) . .
C1 C11 C14 110.5(4) . .
C12 C11 C14 108.6(4) . .
C13 C11 C14 108.1(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17 C15 C4 112.0(4) . .
C17 C15 C18 108.8(4) . .
C4 C15 C18 111.3(4) . .
C17 C15 C16 108.7(4) . .
C4 C15 C16 106.8(4) . .
C18 C15 C16 109.0(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C6 C19 C21 111.0(4) . .
C6 C19 C22 107.9(4) . .
C21 C19 C22 109.0(4) . .
C6 C19 C20 111.4(4) . .
C21 C19 C20 109.0(4) . .
C22 C19 C20 108.7(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C9 C23 C25 111.4(4) . .
C9 C23 C24 110.3(4) . .
C25 C23 C24 109.5(4) . .
C9 C23 C26 107.5(4) . .
C25 C23 C26 109.7(5) . .
C24 C23 C26 108.3(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C3 2.072(5) .
Mn1 C3 2.072(5) 2_575
Mn1 C2 2.086(5) .
Mn1 C2 2.086(5) 2_575
Mn1 C4 2.134(5) .
Mn1 C4 2.134(5) 2_575
Mn1 C5 2.164(5) .
Mn1 C5 2.164(5) 2_575
Mn1 C1 2.183(5) 2_575
Mn1 C1 2.183(5) .
Mn2 C7 2.065(5) .
Mn2 C7 2.065(5) 2_565
Mn2 C8 2.094(5) 2_565
Mn2 C8 2.094(5) .
Mn2 C6 2.134(5) .
Mn2 C6 2.134(5) 2_565
Mn2 C10 2.174(5) 2_565
Mn2 C10 2.174(5) .
Mn2 C9 2.176(5) 2_565
Mn2 C9 2.176(5) .
C1 C5 1.413(6) .
C1 C2 1.420(6) .
C1 C11 1.525(6) .
C2 C3 1.420(6) .
C2 H2 0.9500 .
C3 C4 1.416(6) .
C3 H3 0.9500 .
C4 C5 1.428(6) .
C4 C15 1.527(6) .
C5 H5 0.9500 .
C6 C10 1.421(6) .
C6 C7 1.421(6) .
C6 C19 1.518(6) .
C7 C8 1.417(7) .
C7 H7 0.9500 .
C8 C9 1.437(6) .
C8 H8 0.9500 .
C9 C10 1.424(6) .
C9 C23 1.519(6) .
C10 H10 0.9500 .
C11 C12 1.526(7) .
C11 C13 1.535(6) .
C11 C14 1.548(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.522(7) .
C15 C18 1.532(6) .
C15 C16 1.542(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C21 1.538(6) .
C19 C22 1.538(6) .
C19 C20 1.541(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.525(7) .
C23 C24 1.540(7) .
C23 C26 1.541(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
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
C3 Mn1 C1 C5 -79.5(3) .
C3 Mn1 C1 C5 -131.6(7) 2_575
C2 Mn1 C1 C5 -118.0(4) .
C2 Mn1 C1 C5 45.9(6) 2_575
C4 Mn1 C1 C5 -36.2(3) .
C4 Mn1 C1 C5 177.9(3) 2_575
C5 Mn1 C1 C5 133.5(3) 2_575
C1 Mn1 C1 C5 89.6(3) 2_575
C3 Mn1 C1 C2 38.5(3) .
C3 Mn1 C1 C2 -13.6(8) 2_575
C2 Mn1 C1 C2 163.9(3) 2_575
C4 Mn1 C1 C2 81.9(3) .
C4 Mn1 C1 C2 -64.1(4) 2_575
C5 Mn1 C1 C2 118.0(4) .
C5 Mn1 C1 C2 -108.4(3) 2_575
C1 Mn1 C1 C2 -152.3(3) 2_575
C3 Mn1 C1 C11 158.5(5) .
C3 Mn1 C1 C11 106.4(8) 2_575
C2 Mn1 C1 C11 120.0(6) .
C2 Mn1 C1 C11 -76.1(7) 2_575
C4 Mn1 C1 C11 -158.1(5) .
C4 Mn1 C1 C11 55.9(5) 2_575
C5 Mn1 C1 C11 -122.0(6) .
C5 Mn1 C1 C11 11.5(5) 2_575
C1 Mn1 C1 C11 -32.3(4) 2_575
C5 C1 C2 C3 -1.4(5) .
C11 C1 C2 C3 172.0(4) .
Mn1 C1 C2 C3 -61.2(3) .
C5 C1 C2 Mn1 59.8(3) .
C11 C1 C2 Mn1 -126.9(5) .
C3 Mn1 C2 C1 -117.8(4) .
C3 Mn1 C2 C1 175.6(3) 2_575
C2 Mn1 C2 C1 -155.3(3) 2_575
C4 Mn1 C2 C1 -79.9(3) .
C4 Mn1 C2 C1 135.4(3) 2_575
C5 Mn1 C2 C1 -37.0(3) .
C5 Mn1 C2 C1 94.7(3) 2_575
C1 Mn1 C2 C1 63.2(7) 2_575
C3 Mn1 C2 C3 -66.6(4) 2_575
C2 Mn1 C2 C3 -37.5(2) 2_575
C4 Mn1 C2 C3 37.9(3) .
C4 Mn1 C2 C3 -106.8(3) 2_575
C5 Mn1 C2 C3 80.7(3) .
C5 Mn1 C2 C3 -147.5(3) 2_575
C1 Mn1 C2 C3 -179.0(4) 2_575
C1 Mn1 C2 C3 117.8(4) .
C1 C2 C3 C4 1.1(6) .
Mn1 C2 C3 C4 -63.2(3) .
C1 C2 C3 Mn1 64.2(3) .
C3 Mn1 C3 C4 -112.0(3) 2_575
C2 Mn1 C3 C4 117.6(4) .
C2 Mn1 C3 C4 -74.6(4) 2_575
C4 Mn1 C3 C4 -152.5(3) 2_575
C5 Mn1 C3 C4 38.3(3) .
C5 Mn1 C3 C4 -176.4(3) 2_575
C1 Mn1 C3 C4 -64.0(8) 2_575
C1 Mn1 C3 C4 80.2(3) .
C3 Mn1 C3 C2 130.3(3) 2_575
C2 Mn1 C3 C2 167.8(2) 2_575
C4 Mn1 C3 C2 -117.6(4) .
C4 Mn1 C3 C2 89.9(3) 2_575
C5 Mn1 C3 C2 -79.3(3) .
C5 Mn1 C3 C2 66.0(5) 2_575
C1 Mn1 C3 C2 178.4(6) 2_575
C1 Mn1 C3 C2 -37.4(3) .
C2 C3 C4 C5 -0.3(5) .
Mn1 C3 C4 C5 -62.1(3) .
C2 C3 C4 C15 -173.3(4) .
Mn1 C3 C4 C15 124.9(5) .
C2 C3 C4 Mn1 61.8(3) .
C3 Mn1 C4 C3 82.2(4) 2_575
C2 Mn1 C4 C3 -38.5(3) .
C2 Mn1 C4 C3 125.0(3) 2_575
C4 Mn1 C4 C3 49.9(2) 2_575
C5 Mn1 C4 C3 -116.5(4) .
C5 Mn1 C4 C3 169.4(10) 2_575
C1 Mn1 C4 C3 161.5(3) 2_575
C1 Mn1 C4 C3 -81.1(3) .
C3 Mn1 C4 C5 116.5(4) .
C3 Mn1 C4 C5 -161.2(3) 2_575
C2 Mn1 C4 C5 78.1(3) .
C2 Mn1 C4 C5 -118.5(3) 2_575
C4 Mn1 C4 C5 166.4(3) 2_575
C5 Mn1 C4 C5 -74.1(12) 2_575
C1 Mn1 C4 C5 -81.9(3) 2_575
C1 Mn1 C4 C5 35.4(3) .
C3 Mn1 C4 C15 -119.9(5) .
C3 Mn1 C4 C15 -37.6(5) 2_575
C2 Mn1 C4 C15 -158.3(5) .
C2 Mn1 C4 C15 5.1(5) 2_575
C4 Mn1 C4 C15 -70.0(4) 2_575
C5 Mn1 C4 C15 123.6(5) .
C5 Mn1 C4 C15 49.5(13) 2_575
C1 Mn1 C4 C15 41.7(5) 2_575
C1 Mn1 C4 C15 159.0(5) .
C2 C1 C5 C4 1.2(5) .
C11 C1 C5 C4 -172.2(4) .
Mn1 C1 C5 C4 58.8(3) .
C2 C1 C5 Mn1 -57.6(3) .
C11 C1 C5 Mn1 129.0(5) .
C3 C4 C5 C1 -0.6(5) .
C15 C4 C5 C1 172.4(4) .
Mn1 C4 C5 C1 -60.2(3) .
C3 C4 C5 Mn1 59.6(3) .
C15 C4 C5 Mn1 -127.4(5) .
C3 Mn1 C5 C1 82.3(3) .
C3 Mn1 C5 C1 157.0(3) 2_575
C2 Mn1 C5 C1 37.8(3) .
C2 Mn1 C5 C1 -159.1(3) 2_575
C4 Mn1 C5 C1 121.1(4) .
C4 Mn1 C5 C1 -9.4(12) 2_575
C5 Mn1 C5 C1 -72.9(2) 2_575
C1 Mn1 C5 C1 -114.4(3) 2_575
C3 Mn1 C5 C4 -38.8(3) .
C3 Mn1 C5 C4 35.9(5) 2_575
C2 Mn1 C5 C4 -83.2(3) .
C2 Mn1 C5 C4 79.9(3) 2_575
C4 Mn1 C5 C4 -130.5(10) 2_575
C5 Mn1 C5 C4 166.0(3) 2_575
C1 Mn1 C5 C4 124.6(3) 2_575
C1 Mn1 C5 C4 -121.1(4) .
C7 Mn2 C6 C10 116.6(4) .
C7 Mn2 C6 C10 -161.2(3) 2_565
C8 Mn2 C6 C10 -118.7(3) 2_565
C8 Mn2 C6 C10 78.5(3) .
C6 Mn2 C6 C10 166.4(3) 2_565
C10 Mn2 C6 C10 -75.0(13) 2_565
C9 Mn2 C6 C10 -81.7(3) 2_565
C9 Mn2 C6 C10 35.4(3) .
C7 Mn2 C6 C7 82.2(4) 2_565
C8 Mn2 C6 C7 124.7(3) 2_565
C8 Mn2 C6 C7 -38.0(3) .
C6 Mn2 C6 C7 49.8(3) 2_565
C10 Mn2 C6 C7 168.4(11) 2_565
C10 Mn2 C6 C7 -116.6(4) .
C9 Mn2 C6 C7 161.7(3) 2_565
C9 Mn2 C6 C7 -81.2(3) .
C7 Mn2 C6 C19 -119.3(5) .
C7 Mn2 C6 C19 -37.0(5) 2_565
C8 Mn2 C6 C19 5.5(5) 2_565
C8 Mn2 C6 C19 -157.3(5) .
C6 Mn2 C6 C19 -69.4(4) 2_565
C10 Mn2 C6 C19 49.2(14) 2_565
C10 Mn2 C6 C19 124.1(6) .
C9 Mn2 C6 C19 42.4(5) 2_565
C9 Mn2 C6 C19 159.5(5) .
C10 C6 C7 C8 -0.2(5) .
C19 C6 C7 C8 -172.8(4) .
Mn2 C6 C7 C8 62.2(3) .
C10 C6 C7 Mn2 -62.5(3) .
C19 C6 C7 Mn2 124.9(5) .
C7 Mn2 C7 C8 129.9(3) 2_565
C8 Mn2 C7 C8 167.3(2) 2_565
C6 Mn2 C7 C8 -118.1(4) .
C6 Mn2 C7 C8 89.3(3) 2_565
C10 Mn2 C7 C8 65.7(5) 2_565
C10 Mn2 C7 C8 -80.2(3) .
C9 Mn2 C7 C8 177.9(6) 2_565
C9 Mn2 C7 C8 -38.0(3) .
C7 Mn2 C7 C6 -112.0(3) 2_565
C8 Mn2 C7 C6 -74.6(4) 2_565
C8 Mn2 C7 C6 118.1(4) .
C6 Mn2 C7 C6 -152.6(3) 2_565
C10 Mn2 C7 C6 -176.2(3) 2_565
C10 Mn2 C7 C6 38.0(3) .
C9 Mn2 C7 C6 -64.0(8) 2_565
C9 Mn2 C7 C6 80.2(3) .
C6 C7 C8 C9 0.2(6) .
Mn2 C7 C8 C9 63.5(3) .
C6 C7 C8 Mn2 -63.3(3) .
C7 Mn2 C8 C7 -66.8(5) 2_565
C8 Mn2 C8 C7 -37.8(3) 2_565
C6 Mn2 C8 C7 37.8(3) .
C6 Mn2 C8 C7 -107.1(3) 2_565
C10 Mn2 C8 C7 -147.3(3) 2_565
C10 Mn2 C8 C7 80.2(3) .
C9 Mn2 C8 C7 -178.7(4) 2_565
C9 Mn2 C8 C7 117.5(4) .
C7 Mn2 C8 C9 -117.5(4) .
C7 Mn2 C8 C9 175.7(3) 2_565
C8 Mn2 C8 C9 -155.3(3) 2_565
C6 Mn2 C8 C9 -79.7(3) .
C6 Mn2 C8 C9 135.4(3) 2_565
C10 Mn2 C8 C9 95.3(3) 2_565
C10 Mn2 C8 C9 -37.3(3) .
C9 Mn2 C8 C9 63.8(6) 2_565
C7 C8 C9 C10 0.0(5) .
Mn2 C8 C9 C10 60.6(3) .
C7 C8 C9 C23 171.9(4) .
Mn2 C8 C9 C23 -127.5(5) .
C7 C8 C9 Mn2 -60.6(3) .
C7 Mn2 C9 C10 -79.1(3) .
C7 Mn2 C9 C10 -131.2(7) 2_565
C8 Mn2 C9 C10 45.6(6) 2_565
C8 Mn2 C9 C10 -117.6(4) .
C6 Mn2 C9 C10 -35.6(3) .
C6 Mn2 C9 C10 178.2(3) 2_565
C10 Mn2 C9 C10 134.2(3) 2_565
C9 Mn2 C9 C10 90.1(3) 2_565
C7 Mn2 C9 C8 38.5(3) .
C7 Mn2 C9 C8 -13.6(8) 2_565
C8 Mn2 C9 C8 163.2(3) 2_565
C6 Mn2 C9 C8 82.0(3) .
C6 Mn2 C9 C8 -64.2(4) 2_565
C10 Mn2 C9 C8 -108.1(3) 2_565
C10 Mn2 C9 C8 117.6(4) .
C9 Mn2 C9 C8 -152.3(3) 2_565
C7 Mn2 C9 C23 155.9(5) .
C7 Mn2 C9 C23 103.8(8) 2_565
C8 Mn2 C9 C23 -79.4(6) 2_565
C8 Mn2 C9 C23 117.4(6) .
C6 Mn2 C9 C23 -160.6(5) .
C6 Mn2 C9 C23 53.2(5) 2_565
C10 Mn2 C9 C23 9.2(5) 2_565
C10 Mn2 C9 C23 -125.0(6) .
C9 Mn2 C9 C23 -34.9(4) 2_565
C7 C6 C10 C9 0.2(5) .
C19 C6 C10 C9 172.7(4) .
Mn2 C6 C10 C9 -59.2(3) .
C7 C6 C10 Mn2 59.4(3) .
C19 C6 C10 Mn2 -128.1(5) .
C8 C9 C10 C6 -0.1(5) .
C23 C9 C10 C6 -171.7(5) .
Mn2 C9 C10 C6 58.2(3) .
C8 C9 C10 Mn2 -58.3(3) .
C23 C9 C10 Mn2 130.2(5) .
C7 Mn2 C10 C6 -39.0(3) .
C7 Mn2 C10 C6 35.6(5) 2_565
C8 Mn2 C10 C6 79.2(3) 2_565
C8 Mn2 C10 C6 -83.2(3) .
C6 Mn2 C10 C6 -129.7(11) 2_565
C10 Mn2 C10 C6 166.0(3) 2_565
C9 Mn2 C10 C6 124.4(3) 2_565
C9 Mn2 C10 C6 -121.6(4) .
C7 Mn2 C10 C9 82.6(3) .
C7 Mn2 C10 C9 157.2(3) 2_565
C8 Mn2 C10 C9 -159.3(3) 2_565
C8 Mn2 C10 C9 38.3(3) .
C6 Mn2 C10 C9 121.6(4) .
C6 Mn2 C10 C9 -8.1(13) 2_565
C10 Mn2 C10 C9 -72.4(3) 2_565
C9 Mn2 C10 C9 -114.0(3) 2_565
C5 C1 C11 C12 -16.2(7) .
C2 C1 C11 C12 171.8(5) .
Mn1 C1 C11 C12 80.2(6) .
C5 C1 C11 C13 104.5(6) .
C2 C1 C11 C13 -67.6(6) .
Mn1 C1 C11 C13 -159.2(4) .
C5 C1 C11 C14 -137.5(5) .
C2 C1 C11 C14 50.5(7) .
Mn1 C1 C11 C14 -41.1(6) .
C3 C4 C15 C17 -154.7(5) .
C5 C4 C15 C17 33.8(7) .
Mn1 C4 C15 C17 -63.6(6) .
C3 C4 C15 C18 -32.6(7) .
C5 C4 C15 C18 155.9(5) .
Mn1 C4 C15 C18 58.5(6) .
C3 C4 C15 C16 86.4(6) .
C5 C4 C15 C16 -85.1(6) .
Mn1 C4 C15 C16 177.4(4) .
C10 C6 C19 C21 148.9(5) .
C7 C6 C19 C21 -40.0(6) .
Mn2 C6 C19 C21 50.4(6) .
C10 C6 C19 C22 -91.8(6) .
C7 C6 C19 C22 79.3(6) .
Mn2 C6 C19 C22 169.7(4) .
C10 C6 C19 C20 27.3(7) .
C7 C6 C19 C20 -161.6(5) .
Mn2 C6 C19 C20 -71.2(5) .
C10 C9 C23 C25 -137.3(5) .
C8 C9 C23 C25 52.7(6) .
Mn2 C9 C23 C25 -37.8(6) .
C10 C9 C23 C24 -15.5(7) .
C8 C9 C23 C24 174.4(5) .
Mn2 C9 C23 C24 84.0(6) .
C10 C9 C23 C26 102.5(6) .
C8 C9 C23 C26 -67.6(6) .
Mn2 C9 C23 C26 -158.1(4) .
