#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:30:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178624 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/35/4073549.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_4073549
loop_
_publ_author_name
'Kunz, Kerstin'
'Vitze, Hannes'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Mn(CO)2Complexes of Cyclopentadienyl/Scorpionate Hybrid Ligands
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4663
_journal_paper_doi               10.1021/om700450j
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C34 H37 B Li Mn O4'
_chemical_formula_weight         582.33
_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                109.377(9)
_cell_angle_beta                 114.001(9)
_cell_angle_gamma                96.173(8)
_cell_formula_units_Z            2
_cell_length_a                   10.8317(13)
_cell_length_b                   13.0141(16)
_cell_length_c                   13.2055(15)
_cell_measurement_reflns_used    7659
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.5
_cell_volume                     1539.4(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.980
_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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14175
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.8810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0662
_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)+(0.0883P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                3544
_reflns_number_total             5734
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om700450j-file007.cif
_cod_data_source_block           wa547
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1539.4(3)
_cod_database_code               4073549
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
Mn1 Mn 0.67015(6) 0.45829(6) 0.74710(5) 0.0307(2) Uani 1 1 d .
C1 C 0.5960(4) 0.5678(4) 0.7245(4) 0.0421(11) Uani 1 1 d .
O1 O 0.5450(4) 0.6399(4) 0.7103(4) 0.0727(12) Uani 1 1 d .
C2 C 0.6776(5) 0.4113(4) 0.6079(4) 0.0511(13) Uani 1 1 d .
O2 O 0.6835(5) 0.3791(4) 0.5172(3) 0.0844(14) Uani 1 1 d .
C3 C 0.8487(5) 0.5470(5) 0.8269(4) 0.0443(12) Uani 1 1 d .
O3 O 0.9642(3) 0.6029(4) 0.8785(3) 0.0670(11) Uani 1 1 d .
B1 B 0.3172(5) 0.3821(4) 0.7056(4) 0.0332(11) Uani 1 1 d .
C11 C 0.4854(4) 0.3838(4) 0.7579(3) 0.0315(9) Uani 1 1 d .
C12 C 0.5363(4) 0.2980(4) 0.6993(4) 0.0365(10) Uani 1 1 d .
H12 H 0.4832 0.2418 0.6182 0.044 Uiso 1 1 calc R
C13 C 0.6781(5) 0.3090(4) 0.7804(4) 0.0439(11) Uani 1 1 d .
H13 H 0.7346 0.2620 0.7631 0.053 Uiso 1 1 calc R
C14 C 0.7186(5) 0.4025(4) 0.8910(4) 0.0444(11) Uani 1 1 d .
H14 H 0.8073 0.4297 0.9621 0.053 Uiso 1 1 calc R
C15 C 0.6025(4) 0.4489(4) 0.8768(4) 0.0386(10) Uani 1 1 d .
H15 H 0.6026 0.5136 0.9374 0.046 Uiso 1 1 calc R
C21 C 0.2613(4) 0.3288(4) 0.7823(3) 0.0377(10) Uani 1 1 d .
C22 C 0.3193(5) 0.2531(4) 0.8282(4) 0.0466(12) Uani 1 1 d .
H22 H 0.3969 0.2335 0.8182 0.056 Uiso 1 1 calc R
C23 C 0.2672(6) 0.2050(5) 0.8885(5) 0.0614(15) Uani 1 1 d .
H23 H 0.3105 0.1547 0.9194 0.074 Uiso 1 1 calc R
C24 C 0.1533(6) 0.2302(6) 0.9034(5) 0.0658(16) Uani 1 1 d .
H24 H 0.1185 0.1979 0.9447 0.079 Uiso 1 1 calc R
C25 C 0.0911(6) 0.3025(6) 0.8576(5) 0.0615(15) Uani 1 1 d .
H25 H 0.0115 0.3192 0.8657 0.074 Uiso 1 1 calc R
C26 C 0.1448(5) 0.3516(5) 0.7989(4) 0.0480(12) Uani 1 1 d .
H26 H 0.1010 0.4023 0.7691 0.058 Uiso 1 1 calc R
C31 C 0.2297(4) 0.2980(4) 0.5592(3) 0.0317(9) Uani 1 1 d .
C32 C 0.2584(5) 0.3222(4) 0.4732(4) 0.0398(10) Uani 1 1 d .
H32 H 0.3306 0.3885 0.5011 0.048 Uiso 1 1 calc R
C33 C 0.1847(5) 0.2524(4) 0.3485(4) 0.0443(12) Uani 1 1 d .
H33 H 0.2065 0.2724 0.2935 0.053 Uiso 1 1 calc R
C34 C 0.0811(5) 0.1553(5) 0.3053(4) 0.0472(12) Uani 1 1 d .
H34 H 0.0313 0.1076 0.2207 0.057 Uiso 1 1 calc R
C35 C 0.0497(5) 0.1272(4) 0.3867(4) 0.0481(12) Uani 1 1 d .
H35 H -0.0213 0.0598 0.3580 0.058 Uiso 1 1 calc R
C36 C 0.1234(5) 0.1990(4) 0.5114(4) 0.0413(11) Uani 1 1 d .
H36 H 0.0995 0.1790 0.5655 0.050 Uiso 1 1 calc R
C41 C 0.2901(4) 0.5085(4) 0.7316(3) 0.0317(9) Uani 1 1 d .
C42 C 0.1851(4) 0.5329(4) 0.6439(4) 0.0424(11) Uani 1 1 d .
H42 H 0.1359 0.4772 0.5623 0.051 Uiso 1 1 calc R
C43 C 0.1500(5) 0.6352(4) 0.6715(4) 0.0503(12) Uani 1 1 d .
H43 H 0.0775 0.6470 0.6092 0.060 Uiso 1 1 calc R
C44 C 0.2198(5) 0.7191(5) 0.7882(4) 0.0485(12) Uani 1 1 d .
H44 H 0.1954 0.7884 0.8074 0.058 Uiso 1 1 calc R
C45 C 0.3265(5) 0.7001(4) 0.8771(4) 0.0512(13) Uani 1 1 d .
H45 H 0.3776 0.7577 0.9576 0.061 Uiso 1 1 calc R
C46 C 0.3591(5) 0.5973(4) 0.8488(4) 0.0475(12) Uani 1 1 d .
H46 H 0.4316 0.5864 0.9120 0.057 Uiso 1 1 calc R
Li1 Li 0.3719(9) 0.6898(8) 0.6640(7) 0.051(2) Uani 1 1 d .
C51 C 0.8453(8) 1.1006(7) 0.9480(7) 0.091(2) Uani 1 1 d .
H51A H 0.9351 1.1434 1.0220 0.136 Uiso 1 1 calc R
H51B H 0.7835 1.1502 0.9369 0.136 Uiso 1 1 calc R
H51C H 0.8623 1.0728 0.8776 0.136 Uiso 1 1 calc R
C52 C 0.7772(8) 1.0034(7) 0.9592(7) 0.097(2) Uani 1 1 d .
H52A H 0.8418 0.9550 0.9704 0.116 Uiso 1 1 calc R
H52B H 0.7689 1.0334 1.0348 0.116 Uiso 1 1 calc R
C53 C 0.6446(13) 0.9334(14) 0.8646(12) 0.232(9) Uani 1 1 d .
H53A H 0.6664 0.9015 0.7967 0.278 Uiso 1 1 calc R
H53B H 0.6325 0.8706 0.8893 0.278 Uiso 1 1 calc R
C54 C 0.5276(13) 0.9333(11) 0.8122(12) 0.211(8) Uani 1 1 d .
H54A H 0.5344 1.0025 0.7966 0.253 Uiso 1 1 calc R
H54B H 0.4936 0.9485 0.8734 0.253 Uiso 1 1 calc R
O55 O 0.4135(4) 0.8505(3) 0.7044(3) 0.0579(9) Uani 1 1 d .
C56 C 0.3032(10) 0.9002(8) 0.6629(8) 0.103(3) Uani 1 1 d .
H56A H 0.3015 0.9526 0.7362 0.123 Uiso 1 1 calc R
H56B H 0.2140 0.8383 0.6167 0.123 Uiso 1 1 calc R
C57 C 0.2978(11) 0.9623(10) 0.5885(10) 0.132(4) Uani 1 1 d .
H57A H 0.2182 0.9960 0.5786 0.159 Uiso 1 1 calc R
H57B H 0.3852 1.0259 0.6344 0.159 Uiso 1 1 calc R
C58 C 0.2827(16) 0.9012(8) 0.4699(9) 0.167(5) Uani 1 1 d .
H58A H 0.1871 0.8475 0.4178 0.201 Uiso 1 1 calc R
H58B H 0.3511 0.8558 0.4770 0.201 Uiso 1 1 calc R
C59 C 0.3039(9) 0.9716(7) 0.4093(8) 0.102(2) Uani 1 1 d .
H59A H 0.2921 0.9231 0.3293 0.154 Uiso 1 1 calc R
H59B H 0.3991 1.0239 0.4588 0.154 Uiso 1 1 calc R
H59C H 0.2346 1.0150 0.3990 0.154 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'
Li Li -0.0003 0.0001 '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'
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
C1 Mn1 C2 94.3(2) . .
C1 Mn1 C3 94.1(2) . .
C2 Mn1 C3 90.7(2) . .
C1 Mn1 C13 154.77(19) . .
C2 Mn1 C13 99.7(2) . .
C3 Mn1 C13 106.6(2) . .
C1 Mn1 C12 119.72(19) . .
C2 Mn1 C12 93.4(2) . .
C3 Mn1 C12 145.50(19) . .
C13 Mn1 C12 39.03(17) . .
C1 Mn1 C14 130.5(2) . .
C2 Mn1 C14 135.1(2) . .
C3 Mn1 C14 88.97(19) . .
C13 Mn1 C14 38.53(18) . .
C12 Mn1 C14 64.48(18) . .
C1 Mn1 C15 95.25(19) . .
C2 Mn1 C15 157.0(2) . .
C3 Mn1 C15 109.39(18) . .
C13 Mn1 C15 64.56(18) . .
C12 Mn1 C15 63.75(18) . .
C14 Mn1 C15 38.70(17) . .
C1 Mn1 C11 89.30(18) . .
C2 Mn1 C11 121.0(2) . .
C3 Mn1 C11 147.78(18) . .
C13 Mn1 C11 65.51(16) . .
C12 Mn1 C11 38.46(16) . .
C14 Mn1 C11 65.21(16) . .
C15 Mn1 C11 38.41(15) . .
O1 C1 Mn1 178.7(4) . .
C1 O1 Li1 147.0(5) . .
O2 C2 Mn1 178.9(5) . .
C2 O2 Li1 162.4(5) . 2_666
O3 C3 Mn1 179.1(5) . .
C31 B1 C41 110.9(3) . .
C31 B1 C21 109.9(4) . .
C41 B1 C21 107.0(3) . .
C31 B1 C11 109.3(3) . .
C41 B1 C11 114.5(4) . .
C21 B1 C11 105.0(3) . .
C12 C11 C15 104.4(4) . .
C12 C11 B1 124.4(4) . .
C15 C11 B1 129.7(4) . .
C12 C11 Mn1 68.3(2) . .
C15 C11 Mn1 68.7(2) . .
B1 C11 Mn1 137.4(3) . .
C13 C12 C11 110.3(4) . .
C13 C12 Mn1 70.2(3) . .
C11 C12 Mn1 73.2(3) . .
C13 C12 H12 124.8 . .
C11 C12 H12 124.8 . .
Mn1 C12 H12 123.3 . .
C14 C13 C12 107.3(4) . .
C14 C13 Mn1 71.2(3) . .
C12 C13 Mn1 70.8(3) . .
C14 C13 H13 126.4 . .
C12 C13 H13 126.4 . .
Mn1 C13 H13 123.3 . .
C13 C14 C15 107.6(4) . .
C13 C14 Mn1 70.3(2) . .
C15 C14 Mn1 70.9(2) . .
C13 C14 H14 126.2 . .
C15 C14 H14 126.2 . .
Mn1 C14 H14 124.2 . .
C14 C15 C11 110.3(4) . .
C14 C15 Mn1 70.4(2) . .
C11 C15 Mn1 72.9(2) . .
C14 C15 H15 124.8 . .
C11 C15 H15 124.8 . .
Mn1 C15 H15 123.4 . .
C22 C21 C26 115.2(4) . .
C22 C21 B1 123.0(4) . .
C26 C21 B1 121.7(4) . .
C21 C22 C23 122.4(5) . .
C21 C22 H22 118.8 . .
C23 C22 H22 118.8 . .
C24 C23 C22 120.5(5) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C25 C24 C23 119.1(5) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 120.2(5) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C21 122.6(5) . .
C25 C26 H26 118.7 . .
C21 C26 H26 118.7 . .
C36 C31 C32 115.3(4) . .
C36 C31 B1 123.0(4) . .
C32 C31 B1 121.7(4) . .
C33 C32 C31 122.6(4) . .
C33 C32 H32 118.7 . .
C31 C32 H32 118.7 . .
C34 C33 C32 120.3(4) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 119.3(4) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
C34 C35 C36 119.8(5) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C31 C36 C35 122.8(4) . .
C31 C36 H36 118.6 . .
C35 C36 H36 118.6 . .
C46 C41 C42 114.2(4) . .
C46 C41 B1 121.7(4) . .
C42 C41 B1 123.6(4) . .
C43 C42 C41 123.0(4) . .
C43 C42 Li1 70.2(3) . .
C41 C42 Li1 90.8(3) . .
C43 C42 H42 118.5 . .
C41 C42 H42 118.5 . .
Li1 C42 H42 109.9 . .
C44 C43 C42 120.5(4) . .
C44 C43 Li1 85.0(3) . .
C42 C43 Li1 77.8(3) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
Li1 C43 H43 107.5 . .
C43 C44 C45 118.6(5) . .
C43 C44 Li1 64.8(3) . .
C45 C44 Li1 87.5(3) . .
C43 C44 H44 120.7 . .
C45 C44 H44 120.7 . .
Li1 C44 H44 117.3 . .
C44 C45 C46 120.3(4) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C45 C46 C41 123.3(4) . .
C45 C46 H46 118.3 . .
C41 C46 H46 118.3 . .
O55 Li1 O1 111.6(5) . .
O55 Li1 O2 102.5(4) . 2_666
O1 Li1 O2 93.2(4) . 2_666
O55 Li1 C43 106.8(4) . .
O1 Li1 C43 132.7(5) . .
O2 Li1 C43 104.7(4) 2_666 .
O55 Li1 C42 138.7(4) . .
O1 Li1 C42 104.8(4) . .
O2 Li1 C42 94.2(4) 2_666 .
C43 Li1 C42 31.95(19) . .
O55 Li1 C44 88.6(3) . .
O1 Li1 C44 125.0(4) . .
O2 Li1 C44 133.2(4) 2_666 .
C43 Li1 C44 30.15(18) . .
C42 Li1 C44 53.8(2) . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C53 C52 C51 118.7(9) . .
C53 C52 H52A 107.6 . .
C51 C52 H52A 107.6 . .
C53 C52 H52B 107.6 . .
C51 C52 H52B 107.6 . .
H52A C52 H52B 107.1 . .
C54 C53 C52 142.8(18) . .
C54 C53 H53A 101.3 . .
C52 C53 H53A 101.3 . .
C54 C53 H53B 101.3 . .
C52 C53 H53B 101.3 . .
H53A C53 H53B 104.5 . .
C53 C54 O55 130.8(15) . .
C53 C54 H54A 104.6 . .
O55 C54 H54A 104.6 . .
C53 C54 H54B 104.6 . .
O55 C54 H54B 104.6 . .
H54A C54 H54B 105.7 . .
C54 O55 C56 108.9(8) . .
C54 O55 Li1 124.4(7) . .
C56 O55 Li1 120.4(5) . .
O55 C56 C57 122.4(8) . .
O55 C56 H56A 106.7 . .
C57 C56 H56A 106.7 . .
O55 C56 H56B 106.7 . .
C57 C56 H56B 106.7 . .
H56A C56 H56B 106.6 . .
C58 C57 C56 117.9(9) . .
C58 C57 H57A 107.8 . .
C56 C57 H57A 107.8 . .
C58 C57 H57B 107.8 . .
C56 C57 H57B 107.8 . .
H57A C57 H57B 107.2 . .
C57 C58 C59 115.0(9) . .
C57 C58 H58A 108.5 . .
C59 C58 H58A 108.5 . .
C57 C58 H58B 108.5 . .
C59 C58 H58B 108.5 . .
H58A C58 H58B 107.5 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C1 1.760(5) .
Mn1 C2 1.773(5) .
Mn1 C3 1.800(5) .
Mn1 C13 2.133(5) .
Mn1 C12 2.142(5) .
Mn1 C14 2.144(4) .
Mn1 C15 2.150(4) .
Mn1 C11 2.207(4) .
C1 O1 1.168(6) .
O1 Li1 1.976(9) .
C2 O2 1.162(5) .
O2 Li1 2.045(8) 2_666
C3 O3 1.158(6) .
B1 C31 1.648(6) .
B1 C41 1.650(7) .
B1 C21 1.658(6) .
B1 C11 1.659(6) .
C11 C12 1.434(6) .
C11 C15 1.434(6) .
C12 C13 1.428(6) .
C12 H12 0.9500 .
C13 C14 1.411(7) .
C13 H13 0.9500 .
C14 C15 1.423(6) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C21 C22 1.397(7) .
C21 C26 1.412(6) .
C22 C23 1.402(7) .
C22 H22 0.9500 .
C23 C24 1.381(8) .
C23 H23 0.9500 .
C24 C25 1.374(9) .
C24 H24 0.9500 .
C25 C26 1.401(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C36 1.392(6) .
C31 C32 1.410(6) .
C32 C33 1.399(6) .
C32 H32 0.9500 .
C33 C34 1.370(7) .
C33 H33 0.9500 .
C34 C35 1.391(7) .
C34 H34 0.9500 .
C35 C36 1.404(6) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C46 1.406(6) .
C41 C42 1.408(6) .
C42 C43 1.395(7) .
C42 Li1 2.578(11) .
C42 H42 0.9500 .
C43 C44 1.377(7) .
C43 Li1 2.482(10) .
C43 H43 0.9500 .
C44 C45 1.387(7) .
C44 Li1 2.732(9) .
C44 H44 0.9500 .
C45 C46 1.390(7) .
C45 H45 0.9500 .
C46 H46 0.9500 .
Li1 O55 1.930(10) .
Li1 O2 2.045(8) 2_666
C51 C52 1.476(10) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.399(12) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.171(16) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 O55 1.407(11) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
O55 C56 1.420(8) .
C56 C57 1.454(11) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.432(12) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.457(11) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 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
_geom_torsion_site_symmetry_4
C2 Mn1 C1 O1 136(23) . .
C3 Mn1 C1 O1 -133(23) . .
C13 Mn1 C1 O1 12(24) . .
C12 Mn1 C1 O1 40(23) . .
C14 Mn1 C1 O1 -41(23) . .
C15 Mn1 C1 O1 -23(23) . .
C11 Mn1 C1 O1 15(23) . .
Mn1 C1 O1 Li1 -34(24) . .
C1 Mn1 C2 O2 180(100) . .
C3 Mn1 C2 O2 86(27) . .
C13 Mn1 C2 O2 -21(27) . .
C12 Mn1 C2 O2 -60(27) . .
C14 Mn1 C2 O2 -4(27) . .
C15 Mn1 C2 O2 -66(27) . .
C11 Mn1 C2 O2 -88(27) . .
Mn1 C2 O2 Li1 115(27) . 2_666
C1 Mn1 C3 O3 172(100) . .
C2 Mn1 C3 O3 -94(27) . .
C13 Mn1 C3 O3 7(27) . .
C12 Mn1 C3 O3 3(27) . .
C14 Mn1 C3 O3 41(27) . .
C15 Mn1 C3 O3 75(27) . .
C11 Mn1 C3 O3 77(27) . .
C31 B1 C11 C12 -20.4(6) . .
C41 B1 C11 C12 -145.5(4) . .
C21 B1 C11 C12 97.4(4) . .
C31 B1 C11 C15 176.1(4) . .
C41 B1 C11 C15 51.0(6) . .
C21 B1 C11 C15 -66.1(6) . .
C31 B1 C11 Mn1 74.4(5) . .
C41 B1 C11 Mn1 -50.8(5) . .
C21 B1 C11 Mn1 -167.8(3) . .
C1 Mn1 C11 C12 144.3(3) . .
C2 Mn1 C11 C12 49.7(3) . .
C3 Mn1 C11 C12 -119.2(4) . .
C13 Mn1 C11 C12 -37.0(2) . .
C14 Mn1 C11 C12 -79.5(3) . .
C15 Mn1 C11 C12 -116.3(4) . .
C1 Mn1 C11 C15 -99.4(3) . .
C2 Mn1 C11 C15 166.0(3) . .
C3 Mn1 C11 C15 -2.9(5) . .
C13 Mn1 C11 C15 79.3(3) . .
C12 Mn1 C11 C15 116.3(4) . .
C14 Mn1 C11 C15 36.8(3) . .
C1 Mn1 C11 B1 26.6(4) . .
C2 Mn1 C11 B1 -68.0(5) . .
C3 Mn1 C11 B1 123.1(5) . .
C13 Mn1 C11 B1 -154.7(5) . .
C12 Mn1 C11 B1 -117.7(5) . .
C14 Mn1 C11 B1 162.8(5) . .
C15 Mn1 C11 B1 126.0(5) . .
C15 C11 C12 C13 1.1(5) . .
B1 C11 C12 C13 -165.8(4) . .
Mn1 C11 C12 C13 60.7(3) . .
C15 C11 C12 Mn1 -59.6(3) . .
B1 C11 C12 Mn1 133.5(4) . .
C1 Mn1 C12 C13 -161.8(3) . .
C2 Mn1 C12 C13 101.3(3) . .
C3 Mn1 C12 C13 5.1(4) . .
C14 Mn1 C12 C13 -38.0(3) . .
C15 Mn1 C12 C13 -81.2(3) . .
C11 Mn1 C12 C13 -119.6(4) . .
C1 Mn1 C12 C11 -42.2(3) . .
C2 Mn1 C12 C11 -139.1(3) . .
C3 Mn1 C12 C11 124.7(3) . .
C13 Mn1 C12 C11 119.6(4) . .
C14 Mn1 C12 C11 81.6(3) . .
C15 Mn1 C12 C11 38.4(2) . .
C11 C12 C13 C14 -0.4(5) . .
Mn1 C12 C13 C14 62.2(3) . .
C11 C12 C13 Mn1 -62.6(3) . .
C1 Mn1 C13 C14 -77.3(5) . .
C2 Mn1 C13 C14 159.9(3) . .
C3 Mn1 C13 C14 66.2(3) . .
C12 Mn1 C13 C14 -116.8(4) . .
C15 Mn1 C13 C14 -37.8(3) . .
C11 Mn1 C13 C14 -80.4(3) . .
C1 Mn1 C13 C12 39.5(6) . .
C2 Mn1 C13 C12 -83.3(3) . .
C3 Mn1 C13 C12 -177.0(3) . .
C14 Mn1 C13 C12 116.8(4) . .
C15 Mn1 C13 C12 79.0(3) . .
C11 Mn1 C13 C12 36.4(2) . .
C12 C13 C14 C15 -0.6(5) . .
Mn1 C13 C14 C15 61.4(3) . .
C12 C13 C14 Mn1 -62.0(3) . .
C1 Mn1 C14 C13 146.9(3) . .
C2 Mn1 C14 C13 -28.7(4) . .
C3 Mn1 C14 C13 -118.7(3) . .
C12 Mn1 C14 C13 38.5(3) . .
C15 Mn1 C14 C13 117.7(4) . .
C11 Mn1 C14 C13 81.2(3) . .
C1 Mn1 C14 C15 29.2(4) . .
C2 Mn1 C14 C15 -146.4(3) . .
C3 Mn1 C14 C15 123.6(3) . .
C13 Mn1 C14 C15 -117.7(4) . .
C12 Mn1 C14 C15 -79.2(3) . .
C11 Mn1 C14 C15 -36.5(3) . .
C13 C14 C15 C11 1.3(5) . .
Mn1 C14 C15 C11 62.4(3) . .
C13 C14 C15 Mn1 -61.0(3) . .
C12 C11 C15 C14 -1.5(5) . .
B1 C11 C15 C14 164.5(4) . .
Mn1 C11 C15 C14 -60.8(3) . .
C12 C11 C15 Mn1 59.3(3) . .
B1 C11 C15 Mn1 -134.7(5) . .
C1 Mn1 C15 C14 -158.2(3) . .
C2 Mn1 C15 C14 87.6(6) . .
C3 Mn1 C15 C14 -62.0(3) . .
C13 Mn1 C15 C14 37.6(3) . .
C12 Mn1 C15 C14 81.2(3) . .
C11 Mn1 C15 C14 119.6(4) . .
C1 Mn1 C15 C11 82.2(3) . .
C2 Mn1 C15 C11 -32.0(6) . .
C3 Mn1 C15 C11 178.4(3) . .
C13 Mn1 C15 C11 -82.0(3) . .
C12 Mn1 C15 C11 -38.4(3) . .
C14 Mn1 C15 C11 -119.6(4) . .
C31 B1 C21 C22 89.2(5) . .
C41 B1 C21 C22 -150.3(4) . .
C11 B1 C21 C22 -28.3(5) . .
C31 B1 C21 C26 -86.7(5) . .
C41 B1 C21 C26 33.8(5) . .
C11 B1 C21 C26 155.8(4) . .
C26 C21 C22 C23 -1.2(7) . .
B1 C21 C22 C23 -177.3(4) . .
C21 C22 C23 C24 0.9(8) . .
C22 C23 C24 C25 0.4(9) . .
C23 C24 C25 C26 -1.3(9) . .
C24 C25 C26 C21 1.0(8) . .
C22 C21 C26 C25 0.2(7) . .
B1 C21 C26 C25 176.4(5) . .
C41 B1 C31 C36 -116.8(4) . .
C21 B1 C31 C36 1.3(5) . .
C11 B1 C31 C36 116.0(4) . .
C41 B1 C31 C32 63.2(5) . .
C21 B1 C31 C32 -178.7(4) . .
C11 B1 C31 C32 -64.0(5) . .
C36 C31 C32 C33 0.5(6) . .
B1 C31 C32 C33 -179.5(4) . .
C31 C32 C33 C34 -0.9(7) . .
C32 C33 C34 C35 0.3(7) . .
C33 C34 C35 C36 0.5(7) . .
C32 C31 C36 C35 0.4(6) . .
B1 C31 C36 C35 -179.6(4) . .
C34 C35 C36 C31 -0.9(7) . .
C31 B1 C41 C46 -176.7(4) . .
C21 B1 C41 C46 63.5(5) . .
C11 B1 C41 C46 -52.4(5) . .
C31 B1 C41 C42 11.7(5) . .
C21 B1 C41 C42 -108.1(4) . .
C11 B1 C41 C42 136.0(4) . .
C46 C41 C42 C43 -1.5(7) . .
B1 C41 C42 C43 170.8(4) . .
C46 C41 C42 Li1 65.3(4) . .
B1 C41 C42 Li1 -122.4(4) . .
C41 C42 C43 C44 0.9(8) . .
Li1 C42 C43 C44 -76.7(5) . .
C41 C42 C43 Li1 77.6(5) . .
C42 C43 C44 C45 0.8(8) . .
Li1 C43 C44 C45 -71.9(5) . .
C42 C43 C44 Li1 72.7(5) . .
C43 C44 C45 C46 -1.7(8) . .
Li1 C44 C45 C46 -61.1(5) . .
C44 C45 C46 C41 1.0(8) . .
C42 C41 C46 C45 0.5(7) . .
B1 C41 C46 C45 -171.9(4) . .
C1 O1 Li1 O55 167.8(7) . .
C1 O1 Li1 O2 -87.4(9) . 2_666
C1 O1 Li1 C43 25.9(11) . .
C1 O1 Li1 C42 7.7(10) . .
C1 O1 Li1 C44 63.6(10) . .
C44 C43 Li1 O55 -55.2(4) . .
C42 C43 Li1 O55 -177.9(4) . .
C44 C43 Li1 O1 88.0(6) . .
C42 C43 Li1 O1 -34.7(6) . .
C44 C43 Li1 O2 -163.4(5) . 2_666
C42 C43 Li1 O2 73.9(4) . 2_666
C44 C43 Li1 C42 122.7(4) . .
C42 C43 Li1 C44 -122.7(4) . .
C43 C42 Li1 O55 3.0(6) . .
C41 C42 Li1 O55 -122.0(6) . .
C43 C42 Li1 O1 154.3(4) . .
C41 C42 Li1 O1 29.3(4) . .
C43 C42 Li1 O2 -111.3(4) . 2_666
C41 C42 Li1 O2 123.7(4) . 2_666
C41 C42 Li1 C43 -125.0(4) . .
C43 C42 Li1 C44 31.6(3) . .
C41 C42 Li1 C44 -93.5(3) . .
C43 C44 Li1 O55 128.2(4) . .
C45 C44 Li1 O55 -108.5(4) . .
C43 C44 Li1 O1 -116.3(6) . .
C45 C44 Li1 O1 7.1(6) . .
C43 C44 Li1 O2 22.2(6) . 2_666
C45 C44 Li1 O2 145.6(6) . 2_666
C45 C44 Li1 C43 123.3(5) . .
C43 C44 Li1 C42 -33.5(3) . .
C45 C44 Li1 C42 89.8(4) . .
C51 C52 C53 C54 -63(3) . .
C52 C53 C54 O55 169.7(16) . .
C53 C54 O55 C56 -166.6(19) . .
C53 C54 O55 Li1 42(3) . .
O1 Li1 O55 C54 -40.2(11) . .
O2 Li1 O55 C54 -138.8(10) 2_666 .
C43 Li1 O55 C54 111.5(10) . .
C42 Li1 O55 C54 109.8(11) . .
C44 Li1 O55 C54 87.1(10) . .
O1 Li1 O55 C56 170.8(5) . .
O2 Li1 O55 C56 72.3(6) 2_666 .
C43 Li1 O55 C56 -37.5(6) . .
C42 Li1 O55 C56 -39.1(8) . .
C44 Li1 O55 C56 -61.8(5) . .
C54 O55 C56 C57 84.6(12) . .
Li1 O55 C56 C57 -122.1(9) . .
O55 C56 C57 C58 63.9(15) . .
C56 C57 C58 C59 -169.2(10) . .
