#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515079.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_1515079
loop_
_publ_author_name
'Maekawa, Miyuki'
'Römelt, Michael'
'Daniliuc, Constantin G.'
'Jones, Peter G.'
'White, Peter S.'
'Neese, Frank'
'Walter, Marc D.'
_publ_section_title
;
 Reactivity studies on [Cp′MnX(thf)]2: manganese amide and
 polyhydride synthesis
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              2972
_journal_paper_doi               10.1039/c2sc20737k
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C42 H74 I2 Mn2 O2'
_chemical_formula_sum            'C42 H74 I2 Mn2 O2'
_chemical_formula_weight         974.69
_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                105.125(2)
_cell_angle_beta                 102.783(2)
_cell_angle_gamma                100.418(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2320(4)
_cell_length_b                   9.9138(4)
_cell_length_c                   13.3547(5)
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.40
_cell_measurement_theta_min      3.57
_cell_volume                     1113.14(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15296
_diffrn_reflns_theta_full        71.87
_diffrn_reflns_theta_max         71.87
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    15.724
_exptl_absorpt_correction_T_max  0.5069
_exptl_absorpt_correction_T_min  0.3023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0305
_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)+(0.0327P)²+2.3564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                3895
_reflns_number_total             4115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20737k.txt
_cod_data_source_block           walter_temp
_cod_original_cell_volume        1113.13(8)
_cod_database_code               1515079
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
I1 I 0.35823(3) 0.60930(2) 0.444386(16) 0.02460(8) Uani 1 1 d . . .
Mn1 Mn 0.51430(6) 0.41385(5) 0.34632(4) 0.01522(11) Uani 1 1 d . . .
C1 C 0.5214(4) 0.2018(3) 0.2053(2) 0.0171(6) Uani 1 1 d . . .
C2 C 0.3891(4) 0.1622(3) 0.2428(2) 0.0162(6) Uani 1 1 d . . .
C3 C 0.2863(4) 0.2463(3) 0.2122(2) 0.0172(6) Uani 1 1 d . . .
H3 H 0.1899 0.2427 0.2271 0.021 Uiso 1 1 calc R . .
C4 C 0.3477(4) 0.3349(3) 0.1570(2) 0.0162(6) Uani 1 1 d . . .
C5 C 0.4926(4) 0.3090(3) 0.1545(2) 0.0161(6) Uani 1 1 d . . .
H5 H 0.5614 0.3560 0.1235 0.019 Uiso 1 1 calc R . .
C11 C 0.6662(4) 0.1447(4) 0.2047(3) 0.0228(7) Uani 1 1 d . . .
C12 C 0.6242(5) -0.0168(4) 0.1398(3) 0.0340(9) Uani 1 1 d . . .
H12A H 0.5703 -0.0310 0.0644 0.051 Uiso 1 1 calc R . .
H12B H 0.5575 -0.0718 0.1710 0.051 Uiso 1 1 calc R . .
H12C H 0.7181 -0.0505 0.1427 0.051 Uiso 1 1 calc R . .
C13 C 0.7695(4) 0.1705(4) 0.3192(3) 0.0275(8) Uani 1 1 d . . .
H13A H 0.7118 0.1208 0.3582 0.041 Uiso 1 1 calc R . .
H13B H 0.8030 0.2743 0.3582 0.041 Uiso 1 1 calc R . .
H13C H 0.8596 0.1328 0.3139 0.041 Uiso 1 1 calc R . .
C14 C 0.7675(5) 0.2235(5) 0.1493(3) 0.0368(9) Uani 1 1 d . . .
H14A H 0.8596 0.1872 0.1507 0.055 Uiso 1 1 calc R . .
H14B H 0.7976 0.3274 0.1879 0.055 Uiso 1 1 calc R . .
H14C H 0.7097 0.2060 0.0742 0.055 Uiso 1 1 calc R . .
C21 C 0.3285(4) 0.0386(3) 0.2853(3) 0.0246(7) Uani 1 1 d . . .
C22 C 0.2257(5) -0.0888(4) 0.1862(3) 0.0356(9) Uani 1 1 d . . .
H22A H 0.2869 -0.1210 0.1377 0.053 Uiso 1 1 calc R . .
H22B H 0.1414 -0.0574 0.1477 0.053 Uiso 1 1 calc R . .
H22C H 0.1836 -0.1687 0.2104 0.053 Uiso 1 1 calc R . .
C23 C 0.2286(5) 0.0860(4) 0.3594(3) 0.0354(9) Uani 1 1 d . . .
H23A H 0.1937 0.0078 0.3875 0.053 Uiso 1 1 calc R . .
H23B H 0.1394 0.1083 0.3181 0.053 Uiso 1 1 calc R . .
H23C H 0.2891 0.1721 0.4198 0.053 Uiso 1 1 calc R . .
C24 C 0.4494(5) -0.0162(4) 0.3513(3) 0.0332(9) Uani 1 1 d . . .
H24A H 0.5157 -0.0504 0.3076 0.050 Uiso 1 1 calc R . .
H24B H 0.3981 -0.0957 0.3721 0.050 Uiso 1 1 calc R . .
H24C H 0.5117 0.0627 0.4165 0.050 Uiso 1 1 calc R . .
C41 C 0.2621(4) 0.4198(4) 0.0943(3) 0.0211(7) Uani 1 1 d . . .
C42 C 0.2123(5) 0.3301(4) -0.0270(3) 0.0334(9) Uani 1 1 d . . .
H42A H 0.3034 0.3155 -0.0503 0.050 Uiso 1 1 calc R . .
H42B H 0.1578 0.3818 -0.0697 0.050 Uiso 1 1 calc R . .
H42C H 0.1443 0.2362 -0.0379 0.050 Uiso 1 1 calc R . .
C43 C 0.1207(5) 0.4437(5) 0.1296(3) 0.0365(9) Uani 1 1 d . . .
H43A H 0.0481 0.3502 0.1130 0.055 Uiso 1 1 calc R . .
H43B H 0.0720 0.5026 0.0909 0.055 Uiso 1 1 calc R . .
H43C H 0.1509 0.4936 0.2076 0.055 Uiso 1 1 calc R . .
C44 C 0.3640(5) 0.5664(4) 0.1075(3) 0.0321(8) Uani 1 1 d . . .
H44A H 0.3913 0.6277 0.1829 0.048 Uiso 1 1 calc R . .
H44B H 0.3085 0.6127 0.0605 0.048 Uiso 1 1 calc R . .
H44C H 0.4576 0.5531 0.0876 0.048 Uiso 1 1 calc R . .
O1 O 0.7211(3) 0.5814(3) 0.36399(19) 0.0257(5) Uani 1 1 d D . .
C61 C 0.7174(10) 0.6739(10) 0.2977(8) 0.042(2) Uiso 0.579(11) 1 d PDU A 1
H61A H 0.6210 0.7058 0.2885 0.050 Uiso 0.579(11) 1 calc PR A 1
H61B H 0.7265 0.6243 0.2256 0.050 Uiso 0.579(11) 1 calc PR A 1
C62 C 0.8624(7) 0.8075(7) 0.3629(5) 0.0286(17) Uiso 0.579(11) 1 d PDU A 1
H62A H 0.8914 0.8678 0.3184 0.034 Uiso 0.579(11) 1 calc PR A 1
H62B H 0.8502 0.8681 0.4307 0.034 Uiso 0.579(11) 1 calc PR A 1
C63 C 0.9681(8) 0.7127(8) 0.3816(6) 0.0349(19) Uiso 0.579(11) 1 d PDU A 1
H63A H 1.0717 0.7694 0.4287 0.042 Uiso 0.579(11) 1 calc PR A 1
H63B H 0.9767 0.6509 0.3129 0.042 Uiso 0.579(11) 1 calc PR A 1
C64 C 0.8761(7) 0.6199(8) 0.4416(6) 0.0236(17) Uiso 0.579(11) 1 d PDU A 1
H64A H 0.9138 0.5336 0.4458 0.028 Uiso 0.579(11) 1 calc PR A 1
H64B H 0.8795 0.6789 0.5148 0.028 Uiso 0.579(11) 1 calc PR A 1
C61' C 0.7070(8) 0.7106(9) 0.3274(7) 0.0144(19) Uiso 0.421(11) 1 d PDU A 2
H61C H 0.6874 0.7889 0.3819 0.017 Uiso 0.421(11) 1 calc PR A 2
H61D H 0.6294 0.6858 0.2567 0.017 Uiso 0.421(11) 1 calc PR A 2
C62' C 0.8902(11) 0.7475(12) 0.3189(8) 0.040(3) Uiso 0.421(11) 1 d PDU A 2
H62C H 0.9114 0.6671 0.2672 0.048 Uiso 0.421(11) 1 calc PR A 2
H62D H 0.9195 0.8387 0.3024 0.048 Uiso 0.421(11) 1 calc PR A 2
C63' C 0.9596(10) 0.7604(9) 0.4330(7) 0.026(2) Uiso 0.421(11) 1 d PDU A 2
H63C H 0.9231 0.8276 0.4849 0.031 Uiso 0.421(11) 1 calc PR A 2
H63D H 1.0732 0.7840 0.4540 0.031 Uiso 0.421(11) 1 calc PR A 2
C64' C 0.8818(10) 0.5949(11) 0.4116(11) 0.032(3) Uiso 0.421(11) 1 d PDU A 2
H64C H 0.9236 0.5312 0.3613 0.039 Uiso 0.421(11) 1 calc PR A 2
H64D H 0.8977 0.5708 0.4800 0.039 Uiso 0.421(11) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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_3
Mn1 I1 Mn1 91.853(14) 2_666
O1 Mn1 C3 142.08(10) .
O1 Mn1 C2 139.06(10) .
C3 Mn1 C2 34.27(10) .
O1 Mn1 C5 90.29(10) .
C3 Mn1 C5 55.03(11) .
C2 Mn1 C5 56.38(10) .
O1 Mn1 C1 104.59(10) .
C3 Mn1 C1 56.42(11) .
C2 Mn1 C1 34.49(11) .
C5 Mn1 C1 34.08(10) .
O1 Mn1 C4 109.16(10) .
C3 Mn1 C4 33.23(11) .
C2 Mn1 C4 56.70(10) .
C5 Mn1 C4 33.26(10) .
C1 Mn1 C4 56.60(10) .
O1 Mn1 I1 95.69(7) .
C3 Mn1 I1 95.94(8) .
C2 Mn1 I1 123.13(8) .
C5 Mn1 I1 129.15(7) .
C1 Mn1 I1 152.12(8) .
C4 Mn1 I1 98.89(7) .
O1 Mn1 I1 91.70(6) 2_666
C3 Mn1 I1 124.63(8) 2_666
C2 Mn1 I1 101.20(7) 2_666
C5 Mn1 I1 142.23(7) 2_666
C1 Mn1 I1 109.82(7) 2_666
C4 Mn1 I1 157.03(7) 2_666
I1 Mn1 I1 88.146(14) 2_666
C5 C1 C2 106.2(3) .
C5 C1 C11 120.7(3) .
C2 C1 C11 132.9(3) .
C5 C1 Mn1 72.83(17) .
C2 C1 Mn1 72.09(17) .
C11 C1 Mn1 123.4(2) .
C3 C2 C1 106.4(3) .
C3 C2 C21 117.8(3) .
C1 C2 C21 134.6(3) .
C3 C2 Mn1 72.80(17) .
C1 C2 Mn1 73.42(17) .
C21 C2 Mn1 127.9(2) .
C4 C3 C2 110.7(3) .
C4 C3 Mn1 75.52(18) .
C2 C3 Mn1 72.92(17) .
C4 C3 H3 124.7 .
C2 C3 H3 124.7 .
Mn1 C3 H3 118.5 .
C3 C4 C5 106.1(3) .
C3 C4 C41 126.3(3) .
C5 C4 C41 126.6(3) .
C3 C4 Mn1 71.25(17) .
C5 C4 Mn1 71.86(17) .
C41 C4 Mn1 130.1(2) .
C4 C5 C1 110.6(3) .
C4 C5 Mn1 74.88(17) .
C1 C5 Mn1 73.09(17) .
C4 C5 H5 124.7 .
C1 C5 H5 124.7 .
Mn1 C5 H5 119.0 .
C12 C11 C13 109.7(3) .
C12 C11 C14 106.2(3) .
C13 C11 C14 105.6(3) .
C12 C11 C1 111.4(3) .
C13 C11 C1 113.0(3) .
C14 C11 C1 110.5(3) .
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 .
C24 C21 C23 105.5(3) .
C24 C21 C22 108.8(3) .
C23 C21 C22 107.9(3) .
C24 C21 C2 116.7(3) .
C23 C21 C2 110.4(3) .
C22 C21 C2 107.3(3) .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C21 C23 H23A 109.5 .
C21 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C21 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C21 C24 H24A 109.5 .
C21 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C21 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C43 C41 C44 108.5(3) .
C43 C41 C4 111.6(3) .
C44 C41 C4 112.1(3) .
C43 C41 C42 109.2(3) .
C44 C41 C42 108.0(3) .
C4 C41 C42 107.3(3) .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C41 C44 H44A 109.5 .
C41 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C41 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C61 O1 C64' 105.8(5) .
C61 O1 C64 109.9(4) .
C64' O1 C64 16.9(5) .
C61 O1 C61' 19.5(4) .
C64' O1 C61' 108.6(5) .
C64 O1 C61' 106.7(4) .
C61 O1 Mn1 121.3(3) .
C64' O1 Mn1 130.5(4) .
C64 O1 Mn1 128.8(3) .
C61' O1 Mn1 120.9(3) .
O1 C61 C62 103.9(5) .
O1 C61 H61A 111.0 .
C62 C61 H61A 111.0 .
O1 C61 H61B 111.0 .
C62 C61 H61B 111.0 .
H61A C61 H61B 109.0 .
C63 C62 C61 93.3(6) .
C63 C62 H62A 113.0 .
C61 C62 H62A 113.0 .
C63 C62 H62B 113.0 .
C61 C62 H62B 113.0 .
H62A C62 H62B 110.4 .
C62 C63 C64 99.1(5) .
C62 C63 H63A 111.9 .
C64 C63 H63A 111.9 .
C62 C63 H63B 111.9 .
C64 C63 H63B 111.9 .
H63A C63 H63B 109.6 .
O1 C64 C63 97.9(4) .
O1 C64 H64A 112.2 .
C63 C64 H64A 112.2 .
O1 C64 H64B 112.2 .
C63 C64 H64B 112.2 .
H64A C64 H64B 109.8 .
O1 C61' C62' 94.1(5) .
O1 C61' H61C 112.9 .
C62' C61' H61C 112.9 .
O1 C61' H61D 112.9 .
C62' C61' H61D 112.9 .
H61C C61' H61D 110.3 .
C63' C62' C61' 94.1(7) .
C63' C62' H62C 112.9 .
C61' C62' H62C 112.9 .
C63' C62' H62D 112.9 .
C61' C62' H62D 112.9 .
H62C C62' H62D 110.3 .
C62' C63' C64' 91.1(7) .
C62' C63' H63C 113.4 .
C64' C63' H63C 113.4 .
C62' C63' H63D 113.4 .
C64' C63' H63D 113.4 .
H63C C63' H63D 110.7 .
O1 C64' C63' 103.4(6) .
O1 C64' H64C 111.1 .
C63' C64' H64C 111.1 .
O1 C64' H64D 111.1 .
C63' C64' H64D 111.1 .
H64C C64' H64D 109.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Mn1 2.8401(5) .
I1 Mn1 2.8682(5) 2_666
Mn1 O1 2.216(2) .
Mn1 C3 2.432(3) .
Mn1 C2 2.433(3) .
Mn1 C5 2.448(3) .
Mn1 C1 2.451(3) .
Mn1 C4 2.487(3) .
Mn1 I1 2.8683(5) 2_666
C1 C5 1.435(4) .
C1 C2 1.448(5) .
C1 C11 1.544(4) .
C2 C3 1.434(4) .
C2 C21 1.546(4) .
C3 C4 1.407(5) .
C3 H3 0.9500 .
C4 C5 1.413(5) .
C4 C41 1.533(4) .
C5 H5 0.9500 .
C11 C12 1.539(5) .
C11 C13 1.541(5) .
C11 C14 1.541(5) .
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 .
C21 C24 1.533(5) .
C21 C23 1.540(5) .
C21 C22 1.544(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C41 C43 1.519(5) .
C41 C44 1.525(5) .
C41 C42 1.549(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
O1 C61 1.430(7) .
O1 C64' 1.446(9) .
O1 C64 1.486(6) .
O1 C61' 1.502(7) .
C61 C62 1.595(9) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.498(9) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.617(8) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C61' C62' 1.700(10) .
C61' H61C 0.9900 .
C61' H61D 0.9900 .
C62' C63' 1.479(11) .
C62' H62C 0.9900 .
C62' H62D 0.9900 .
C63' C64' 1.590(10) .
C63' H63C 0.9900 .
C63' H63D 0.9900 .
C64' H64C 0.9900 .
C64' H64D 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
Mn1 I1 Mn1 O1 -91.53(6) 2_666 .
Mn1 I1 Mn1 C3 124.63(8) 2_666 .
Mn1 I1 Mn1 C2 102.18(9) 2_666 .
Mn1 I1 Mn1 C5 173.45(10) 2_666 .
Mn1 I1 Mn1 C1 131.61(16) 2_666 .
Mn1 I1 Mn1 C4 158.02(8) 2_666 .
Mn1 I1 Mn1 I1 0.000(1) 2_666 2_666
O1 Mn1 C1 C5 -67.93(19) . .
C3 Mn1 C1 C5 75.73(19) . .
C2 Mn1 C1 C5 114.0(3) . .
C4 Mn1 C1 C5 35.63(18) . .
I1 Mn1 C1 C5 67.4(3) . .
I1 Mn1 C1 C5 -165.20(16) 2_666 .
O1 Mn1 C1 C2 178.08(17) . .
C3 Mn1 C1 C2 -38.26(17) . .
C5 Mn1 C1 C2 -114.0(3) . .
C4 Mn1 C1 C2 -78.36(19) . .
I1 Mn1 C1 C2 -46.6(3) . .
I1 Mn1 C1 C2 80.81(17) 2_666 .
O1 Mn1 C1 C11 48.0(3) . .
C3 Mn1 C1 C11 -168.3(3) . .
C2 Mn1 C1 C11 -130.1(3) . .
C5 Mn1 C1 C11 115.9(3) . .
C4 Mn1 C1 C11 151.6(3) . .
I1 Mn1 C1 C11 -176.68(17) . .
I1 Mn1 C1 C11 -49.3(3) 2_666 .
C5 C1 C2 C3 0.5(3) . .
C11 C1 C2 C3 -174.9(3) . .
Mn1 C1 C2 C3 65.8(2) . .
C5 C1 C2 C21 167.2(3) . .
C11 C1 C2 C21 -8.1(6) . .
Mn1 C1 C2 C21 -127.4(4) . .
C5 C1 C2 Mn1 -65.4(2) . .
C11 C1 C2 Mn1 119.3(3) . .
O1 Mn1 C2 C3 -116.5(2) . .
C5 Mn1 C2 C3 -75.72(19) . .
C1 Mn1 C2 C3 -113.6(3) . .
C4 Mn1 C2 C3 -35.59(18) . .
I1 Mn1 C2 C3 42.4(2) . .
I1 Mn1 C2 C3 137.57(17) 2_666 .
O1 Mn1 C2 C1 -2.8(2) . .
C3 Mn1 C2 C1 113.6(3) . .
C5 Mn1 C2 C1 37.93(17) . .
C4 Mn1 C2 C1 78.06(19) . .
I1 Mn1 C2 C1 156.06(14) . .
I1 Mn1 C2 C1 -108.78(16) 2_666 .
O1 Mn1 C2 C21 131.3(3) . .
C3 Mn1 C2 C21 -112.2(4) . .
C5 Mn1 C2 C21 172.0(3) . .
C1 Mn1 C2 C21 134.1(4) . .
C4 Mn1 C2 C21 -147.8(3) . .
I1 Mn1 C2 C21 -69.8(3) . .
I1 Mn1 C2 C21 25.3(3) 2_666 .
C1 C2 C3 C4 0.5(3) . .
C21 C2 C3 C4 -168.9(3) . .
Mn1 C2 C3 C4 66.7(2) . .
C1 C2 C3 Mn1 -66.3(2) . .
C21 C2 C3 Mn1 124.4(3) . .
O1 Mn1 C3 C4 -10.0(3) . .
C2 Mn1 C3 C4 -117.4(3) . .
C5 Mn1 C3 C4 -37.41(18) . .
C1 Mn1 C3 C4 -78.9(2) . .
I1 Mn1 C3 C4 97.17(17) . .
I1 Mn1 C3 C4 -170.98(15) 2_666 .
O1 Mn1 C3 C2 107.4(2) . .
C5 Mn1 C3 C2 80.02(19) . .
C1 Mn1 C3 C2 38.51(17) . .
C4 Mn1 C3 C2 117.4(3) . .
I1 Mn1 C3 C2 -145.40(17) . .
I1 Mn1 C3 C2 -53.5(2) 2_666 .
C2 C3 C4 C5 -1.2(3) . .
Mn1 C3 C4 C5 63.9(2) . .
C2 C3 C4 C41 168.5(3) . .
Mn1 C3 C4 C41 -126.4(3) . .
C2 C3 C4 Mn1 -65.1(2) . .
O1 Mn1 C4 C3 173.50(18) . .
C2 Mn1 C4 C3 36.73(18) . .
C5 Mn1 C4 C3 114.8(3) . .
C1 Mn1 C4 C3 78.3(2) . .
I1 Mn1 C4 C3 -87.26(18) . .
I1 Mn1 C4 C3 19.3(3) 2_666 .
O1 Mn1 C4 C5 58.67(19) . .
C3 Mn1 C4 C5 -114.8(3) . .
C2 Mn1 C4 C5 -78.09(19) . .
C1 Mn1 C4 C5 -36.52(18) . .
I1 Mn1 C4 C5 157.91(16) . .
I1 Mn1 C4 C5 -95.5(2) 2_666 .
O1 Mn1 C4 C41 -64.4(3) . .
C3 Mn1 C4 C41 122.2(4) . .
C2 Mn1 C4 C41 158.9(3) . .
C5 Mn1 C4 C41 -123.0(4) . .
C1 Mn1 C4 C41 -159.5(3) . .
I1 Mn1 C4 C41 34.9(3) . .
I1 Mn1 C4 C41 141.5(2) 2_666 .
C3 C4 C5 C1 1.5(3) . .
C41 C4 C5 C1 -168.1(3) . .
Mn1 C4 C5 C1 65.0(2) . .
C3 C4 C5 Mn1 -63.5(2) . .
C41 C4 C5 Mn1 126.9(3) . .
C2 C1 C5 C4 -1.2(3) . .
C11 C1 C5 C4 174.8(3) . .
Mn1 C1 C5 C4 -66.1(2) . .
C2 C1 C5 Mn1 64.9(2) . .
C11 C1 C5 Mn1 -119.1(3) . .
O1 Mn1 C5 C4 -126.20(18) . .
C3 Mn1 C5 C4 37.37(18) . .
C2 Mn1 C5 C4 79.1(2) . .
C1 Mn1 C5 C4 117.5(3) . .
I1 Mn1 C5 C4 -28.6(2) . .
I1 Mn1 C5 C4 140.64(15) 2_666 .
O1 Mn1 C5 C1 116.25(19) . .
C3 Mn1 C5 C1 -80.2(2) . .
C2 Mn1 C5 C1 -38.41(18) . .
C4 Mn1 C5 C1 -117.5(3) . .
I1 Mn1 C5 C1 -146.17(15) . .
I1 Mn1 C5 C1 23.1(2) 2_666 .
C5 C1 C11 C12 -115.2(3) . .
C2 C1 C11 C12 59.6(4) . .
Mn1 C1 C11 C12 155.9(2) . .
C5 C1 C11 C13 120.7(3) . .
C2 C1 C11 C13 -64.5(5) . .
Mn1 C1 C11 C13 31.8(4) . .
C5 C1 C11 C14 2.6(4) . .
C2 C1 C11 C14 177.4(3) . .
Mn1 C1 C11 C14 -86.3(3) . .
C3 C2 C21 C24 -160.4(3) . .
C1 C2 C21 C24 34.0(5) . .
Mn1 C2 C21 C24 -71.1(4) . .
C3 C2 C21 C23 -40.1(4) . .
C1 C2 C21 C23 154.3(4) . .
Mn1 C2 C21 C23 49.2(4) . .
C3 C2 C21 C22 77.3(4) . .
C1 C2 C21 C22 -88.4(4) . .
Mn1 C2 C21 C22 166.5(3) . .
C3 C4 C41 C43 20.7(4) . .
C5 C4 C41 C43 -171.7(3) . .
Mn1 C4 C41 C43 -74.9(4) . .
C3 C4 C41 C44 142.6(3) . .
C5 C4 C41 C44 -49.7(4) . .
Mn1 C4 C41 C44 47.1(4) . .
C3 C4 C41 C42 -99.0(4) . .
C5 C4 C41 C42 68.7(4) . .
Mn1 C4 C41 C42 165.5(3) . .
C3 Mn1 O1 C61 33.9(6) . .
C2 Mn1 O1 C61 89.0(6) . .
C5 Mn1 O1 C61 56.1(6) . .
C1 Mn1 O1 C61 87.3(6) . .
C4 Mn1 O1 C61 28.1(6) . .
I1 Mn1 O1 C61 -73.4(6) . .
I1 Mn1 O1 C61 -161.7(6) 2_666 .
C3 Mn1 O1 C64' -125.9(8) . .
C2 Mn1 O1 C64' -70.8(8) . .
C5 Mn1 O1 C64' -103.8(8) . .
C1 Mn1 O1 C64' -72.5(8) . .
C4 Mn1 O1 C64' -131.7(8) . .
I1 Mn1 O1 C64' 126.8(8) . .
I1 Mn1 O1 C64' 38.5(8) 2_666 .
C3 Mn1 O1 C64 -147.8(5) . .
C2 Mn1 O1 C64 -92.7(5) . .
C5 Mn1 O1 C64 -125.6(5) . .
C1 Mn1 O1 C64 -94.3(5) . .
C4 Mn1 O1 C64 -153.6(5) . .
I1 Mn1 O1 C64 104.9(5) . .
I1 Mn1 O1 C64 16.6(5) 2_666 .
C3 Mn1 O1 C61' 56.8(5) . .
C2 Mn1 O1 C61' 111.8(5) . .
C5 Mn1 O1 C61' 78.9(5) . .
C1 Mn1 O1 C61' 110.2(5) . .
C4 Mn1 O1 C61' 51.0(5) . .
I1 Mn1 O1 C61' -50.5(5) . .
I1 Mn1 O1 C61' -138.8(5) 2_666 .
C64' O1 C61 C62 -35.4(9) . .
C64 O1 C61 C62 -18.1(8) . .
C61' O1 C61 C62 65.7(13) . .
Mn1 O1 C61 C62 160.5(4) . .
O1 C61 C62 C63 47.7(8) . .
C61 C62 C63 C64 -56.6(7) . .
C61 O1 C64 C63 -16.9(7) . .
C64' O1 C64 C63 61.7(16) . .
C61' O1 C64 C63 -37.2(6) . .
Mn1 O1 C64 C63 164.6(3) . .
C62 C63 C64 O1 48.3(7) . .
C61 O1 C61' C62' -62.4(13) . .
C64' O1 C61' C62' 22.6(8) . .
C64 O1 C61' C62' 40.2(7) . .
Mn1 O1 C61' C62' -159.6(4) . .
O1 C61' C62' C63' -57.0(7) . .
C61' C62' C63' C64' 64.3(8) . .
C61 O1 C64' C63' 36.4(10) . .
C64 O1 C64' C63' -70.3(16) . .
C61' O1 C64' C63' 16.1(10) . .
Mn1 O1 C64' C63' -161.5(4) . .
C62' C63' C64' O1 -53.6(10) . .
