#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:56:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180217 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/03/7110330.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_7110330
loop_
_publ_author_name
'Shivaiah Vaddypally'
'Sandeep K. Kondaveeti'
'John H. Roudebush'
'Robert J. Cava'
'Michael J. Zdilla'
_publ_section_title
;
 Formation of the tetranuclear, tetrakis-terminal-imido Mn4IV(NtBu)8
 cubane cluster by four-electron reductive elimination of tBuN[double
 bond, length as m-dash]NtBu. The role of the s-block ion in stabilization
 of high-oxidation state intermediates
;
_journal_name_full               Chem.Commun.
_journal_page_first              1061
_journal_paper_doi               10.1039/c3cc42165a
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H72 Mn4 N8'
_chemical_formula_sum            'C32 H72 Mn4 N8'
_chemical_formula_weight         788.73
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.636(2)
_cell_length_b                   12.5912(18)
_cell_length_c                   19.216(2)
_cell_measurement_reflns_used    7553
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.873
_cell_measurement_theta_min      2.922
_cell_volume                     4025.1(9)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'COSMO (Bruker AXS)'
_computing_data_reduction        'SADABS (Bruker AXS)'
_computing_molecular_graphics
;
ORTEP III (Burnett/Johnson, 2000) and Pov-Ray 3.62
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7701
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.983
_diffrn_reflns_theta_min         2.935
_diffrn_source                   'fine-foucs sealed tube'
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
7862 Corrected reflections written to file 
Estimated minimum and maximum transmission:  0.5954  0.7456
Additional spherical absorption correction applied with mu*r =  0.2000
Lambda/2 correction factor = 0.0015
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 1278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.054(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0168P)²+12.7221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.552
_reflns_Friedel_fraction_full    0.661
_reflns_Friedel_fraction_max     0.576
_reflns_number_gt                3722
_reflns_number_total             3938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc42165a.txt
_cod_data_source_block           2
_cod_original_cell_volume        4025.0(9)
_cod_database_code               7110330
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.633
_shelx_estimated_absorpt_t_max   0.917
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.92377(4) 0.16314(6) 0.75537(4) 0.02510(16) Uani 1 1 d . . . . .
Mn2 Mn 1.0000 0.22702(8) 0.64743(5) 0.0220(2) Uani 1 2 d S T P . .
Mn3 Mn 1.0000 0.03129(8) 0.68023(5) 0.0237(2) Uani 1 2 d S T P . .
N1 N 0.9149(2) 0.1266(3) 0.65946(19) 0.0241(8) Uani 1 1 d . . . . .
N2 N 1.0000 0.0566(5) 0.7769(3) 0.0263(12) Uani 1 2 d S T P . .
N3 N 1.0000 0.2744(5) 0.7413(3) 0.0246(12) Uani 1 2 d S T P . .
N4 N 0.8444(3) 0.1770(4) 0.8055(2) 0.0409(12) Uani 1 1 d D . . . .
N5 N 1.0000 0.3114(5) 0.5818(3) 0.0296(13) Uani 1 2 d S T P . .
N6 N 1.0000 -0.0922(4) 0.6512(3) 0.0307(12) Uani 1 2 d DS T P E .
C10 C 0.8410(3) 0.1100(5) 0.6175(3) 0.0325(11) Uani 1 1 d . . . . .
C11 C 0.7910(3) 0.0208(5) 0.6507(4) 0.0470(14) Uani 1 1 d . . . . .
H11A H 0.8224 -0.0450 0.6513 0.070 Uiso 1 1 calc R U . . .
H11B H 0.7418 0.0099 0.6235 0.070 Uiso 1 1 calc R U . . .
H11C H 0.7768 0.0407 0.6985 0.070 Uiso 1 1 calc R U . . .
C12 C 0.8645(4) 0.0795(6) 0.5431(3) 0.0477(15) Uani 1 1 d . . . . .
H12A H 0.8956 0.0133 0.5439 0.072 Uiso 1 1 calc R U . . .
H12B H 0.8972 0.1362 0.5226 0.072 Uiso 1 1 calc R U . . .
H12C H 0.8159 0.0694 0.5151 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7928(3) 0.2138(6) 0.6162(4) 0.0488(15) Uani 1 1 d . . . . .
H13A H 0.8254 0.2700 0.5950 0.073 Uiso 1 1 calc R U . . .
H13B H 0.7786 0.2340 0.6638 0.073 Uiso 1 1 calc R U . . .
H13C H 0.7437 0.2036 0.5888 0.073 Uiso 1 1 calc R U . . .
C20 C 1.0000 -0.0193(9) 0.8349(5) 0.050(2) Uani 1 2 d S T P . .
C21 C 0.9308(15) -0.0816(18) 0.8357(13) 0.258(12) Uani 1 1 d . . . . .
H21A H 0.9259 -0.1195 0.7914 0.387 Uiso 1 1 calc R U . . .
H21B H 0.8837 -0.0360 0.8424 0.387 Uiso 1 1 calc R U . . .
H21C H 0.9341 -0.1330 0.8739 0.387 Uiso 1 1 calc R U . . .
C22 C 1.0000 0.0287(12) 0.9031(5) 0.076(4) Uani 1 2 d S T P . .
H22A H 1.0474 0.0742 0.9080 0.114 Uiso 0.5 1 calc R U P A -1
H22B H 1.0013 -0.0271 0.9386 0.114 Uiso 0.5 1 calc R U P A -1
H22C H 0.9513 0.0715 0.9088 0.114 Uiso 0.5 1 calc R U P A -1
C30 C 1.0000 0.3836(6) 0.7697(4) 0.0378(19) Uani 1 2 d S T P . .
C31 C 0.9252(4) 0.4412(5) 0.7456(4) 0.0569(18) Uani 1 1 d . . . . .
H31A H 0.9254 0.4459 0.6947 0.085 Uiso 1 1 calc R U . . .
H31B H 0.9243 0.5128 0.7655 0.085 Uiso 1 1 calc R U . . .
H31C H 0.8775 0.4020 0.7609 0.085 Uiso 1 1 calc R U . . .
C32 C 1.0000 0.3756(9) 0.8507(5) 0.064(3) Uani 1 2 d S T P . .
H32A H 1.0484 0.3381 0.8661 0.096 Uiso 0.5 1 calc R U P B -1
H32B H 0.9523 0.3365 0.8661 0.096 Uiso 0.5 1 calc R U P B -1
H32C H 0.9993 0.4471 0.8708 0.096 Uiso 0.5 1 calc R U P B -1
C40 C 0.7749(4) 0.1799(6) 0.8518(3) 0.066(2) Uani 1 1 d D U . . .
C41 C 0.7967(7) 0.2432(13) 0.9158(5) 0.102(5) Uani 0.812(16) 1 d D U P C 1
H41A H 0.8087 0.3166 0.9025 0.153 Uiso 0.812(16) 1 calc R U P C 1
H41B H 0.8440 0.2115 0.9381 0.153 Uiso 0.812(16) 1 calc R U P C 1
H41C H 0.7515 0.2424 0.9485 0.153 Uiso 0.812(16) 1 calc R U P C 1
C42 C 0.7555(8) 0.0624(8) 0.8726(6) 0.093(4) Uani 0.812(16) 1 d D U P C 1
H42A H 0.7978 0.0155 0.8548 0.140 Uiso 0.812(16) 1 calc R U P C 1
H42B H 0.7037 0.0416 0.8526 0.140 Uiso 0.812(16) 1 calc R U P C 1
H42C H 0.7530 0.0566 0.9235 0.140 Uiso 0.812(16) 1 calc R U P C 1
C43 C 0.7036(5) 0.2245(12) 0.8109(5) 0.088(5) Uani 0.812(16) 1 d D U P C 1
H43A H 0.7147 0.2983 0.7978 0.132 Uiso 0.812(16) 1 calc R U P C 1
H43B H 0.6551 0.2217 0.8398 0.132 Uiso 0.812(16) 1 calc R U P C 1
H43C H 0.6954 0.1820 0.7688 0.132 Uiso 0.812(16) 1 calc R U P C 1
C41' C 0.7063(19) 0.114(4) 0.8209(19) 0.108(17) Uani 0.188(16) 1 d D U P C 2
H41D H 0.6768 0.1565 0.7868 0.162 Uiso 0.188(16) 1 calc R U P C 2
H41E H 0.6698 0.0914 0.8581 0.162 Uiso 0.188(16) 1 calc R U P C 2
H41F H 0.7286 0.0508 0.7978 0.162 Uiso 0.188(16) 1 calc R U P C 2
C42' C 0.748(3) 0.2980(17) 0.855(3) 0.21(5) Uani 0.188(16) 1 d D U P C 2
H42D H 0.7876 0.3423 0.8307 0.308 Uiso 0.188(16) 1 calc R U P C 2
H42E H 0.7440 0.3206 0.9036 0.308 Uiso 0.188(16) 1 calc R U P C 2
H42F H 0.6955 0.3056 0.8323 0.308 Uiso 0.188(16) 1 calc R U P C 2
C43' C 0.799(2) 0.141(5) 0.9246(12) 0.19(5) Uani 0.188(16) 1 d D U P C 2
H43D H 0.8250 0.1990 0.9500 0.284 Uiso 0.188(16) 1 calc R U P C 2
H43E H 0.8357 0.0811 0.9204 0.284 Uiso 0.188(16) 1 calc R U P C 2
H43F H 0.7504 0.1187 0.9499 0.284 Uiso 0.188(16) 1 calc R U P C 2
C50 C 1.0000 0.3850(7) 0.5233(4) 0.0372(18) Uani 1 2 d S T P . .
C51 C 0.9252(5) 0.4544(7) 0.5266(4) 0.073(3) Uani 1 1 d . . . . .
H51A H 0.9257 0.4958 0.5698 0.110 Uiso 1 1 calc R U . . .
H51B H 0.8772 0.4094 0.5254 0.110 Uiso 1 1 calc R U . . .
H51C H 0.9246 0.5028 0.4866 0.110 Uiso 1 1 calc R U . . .
C52 C 1.0000 0.3220(9) 0.4560(4) 0.085(5) Uani 1 2 d S T P . .
H52A H 1.0479 0.2767 0.4542 0.127 Uiso 0.5 1 calc R U P D -1
H52B H 1.0004 0.3709 0.4163 0.127 Uiso 0.5 1 calc R U P D -1
H52C H 0.9517 0.2775 0.4539 0.127 Uiso 0.5 1 calc R U P D -1
C60 C 1.0000 -0.2022(6) 0.6297(4) 0.0413(19) Uani 1 2 d DS T P . .
C61 C 0.9509(10) -0.2657(11) 0.6848(7) 0.080(5) Uani 0.5 1 d D . P E -1
H61A H 0.9774 -0.2601 0.7302 0.119 Uiso 0.5 1 calc R U P E -1
H61B H 0.9481 -0.3404 0.6708 0.119 Uiso 0.5 1 calc R U P E -1
H61C H 0.8965 -0.2364 0.6879 0.119 Uiso 0.5 1 calc R U P E -1
C62 C 1.0841(6) -0.2420(11) 0.6218(9) 0.070(5) Uani 0.5 1 d D . P E -1
H62A H 1.1125 -0.1987 0.5873 0.105 Uiso 0.5 1 calc R U P E -1
H62B H 1.0830 -0.3162 0.6064 0.105 Uiso 0.5 1 calc R U P E -1
H62C H 1.1120 -0.2373 0.6666 0.105 Uiso 0.5 1 calc R U P E -1
C63 C 0.9518(9) -0.2132(11) 0.5607(6) 0.070(5) Uani 0.5 1 d D . P E -1
H63A H 0.9786 -0.1724 0.5240 0.105 Uiso 0.5 1 calc R U P E -1
H63B H 0.8972 -0.1860 0.5675 0.105 Uiso 0.5 1 calc R U P E -1
H63C H 0.9494 -0.2882 0.5472 0.105 Uiso 0.5 1 calc R U P E -1
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'
N N 0.0061 0.0033 '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
N4 Mn1 N2 119.0(2) . .
N4 Mn1 N1 122.0(2) . .
N2 Mn1 N1 95.3(2) . .
N4 Mn1 N3 122.6(2) . .
N2 Mn1 N3 96.09(17) . .
N1 Mn1 N3 95.3(2) . .
N4 Mn1 Mn1 143.43(17) . 4_755
N2 Mn1 Mn1 47.91(13) . 4_755
N1 Mn1 Mn1 94.46(11) . 4_755
N3 Mn1 Mn1 48.38(11) . 4_755
N5 Mn2 N3 121.6(3) . .
N5 Mn2 N1 121.23(16) . 4_755
N3 Mn2 N1 95.34(16) . 4_755
N5 Mn2 N1 121.23(16) . .
N3 Mn2 N1 95.34(16) . .
N1 Mn2 N1 95.5(2) 4_755 .
N5 Mn2 Mn1 145.26(11) . 4_755
N3 Mn2 Mn1 47.92(13) . 4_755
N1 Mn2 Mn1 47.76(11) 4_755 4_755
N1 Mn2 Mn1 93.51(12) . 4_755
N6 Mn3 N2 119.5(3) . .
N6 Mn3 N1 121.60(16) . .
N2 Mn3 N1 95.76(17) . .
N6 Mn3 N1 121.60(16) . 4_755
N2 Mn3 N1 95.76(18) . 4_755
N1 Mn3 N1 96.5(2) . 4_755
N6 Mn3 Mn1 143.83(13) . 4_755
N2 Mn3 Mn1 47.86(14) . 4_755
N1 Mn3 Mn1 94.52(13) . 4_755
N1 Mn3 Mn1 48.23(12) 4_755 4_755
C10 N1 Mn3 130.0(3) . .
C10 N1 Mn1 128.6(3) . .
Mn3 N1 Mn1 83.76(15) . .
C10 N1 Mn2 129.8(3) . .
Mn3 N1 Mn2 83.73(14) . .
Mn1 N1 Mn2 84.23(16) . .
C20 N2 Mn3 129.6(6) . .
C20 N2 Mn1 128.9(3) . 4_755
Mn3 N2 Mn1 84.48(19) . 4_755
C20 N2 Mn1 128.9(3) . .
Mn3 N2 Mn1 84.49(19) . .
Mn1 N2 Mn1 84.2(2) 4_755 .
C30 N3 Mn2 130.0(4) . .
C30 N3 Mn1 129.1(2) . .
Mn2 N3 Mn1 84.5(2) . .
C30 N3 Mn1 129.1(2) . 4_755
Mn2 N3 Mn1 84.5(2) . 4_755
Mn1 N3 Mn1 83.2(2) . 4_755
C40 N4 Mn1 175.1(5) . .
C50 N5 Mn2 179.4(6) . .
C60 N6 Mn3 176.9(6) . .
N1 C10 C12 109.3(4) . .
N1 C10 C13 108.8(5) . .
C12 C10 C13 109.4(5) . .
N1 C10 C11 109.0(4) . .
C12 C10 C11 110.1(5) . .
C13 C10 C11 110.3(5) . .
C21 C20 C21 112(2) 4_755 .
C21 C20 C22 103.1(12) 4_755 .
C21 C20 C22 103.1(12) . .
C21 C20 N2 112.0(10) 4_755 .
C21 C20 N2 112.0(10) . .
C22 C20 N2 114.6(9) . .
N3 C30 C31 109.4(4) . 4_755
N3 C30 C31 109.4(4) . .
C31 C30 C31 110.7(8) 4_755 .
N3 C30 C32 107.9(7) . .
C31 C30 C32 109.7(5) 4_755 .
C31 C30 C32 109.7(5) . .
N4 C40 C41 108.7(6) . .
N4 C40 C43 108.0(5) . .
C41 C40 C43 114.3(8) . .
N4 C40 C43' 110.1(15) . .
N4 C40 C41' 109.8(13) . .
C43' C40 C41' 111.9(16) . .
N4 C40 C42' 106.0(14) . .
C43' C40 C42' 110.1(16) . .
C41' C40 C42' 108.7(16) . .
N4 C40 C42 107.1(6) . .
C41 C40 C42 109.9(8) . .
C43 C40 C42 108.6(8) . .
N5 C50 C52 109.0(7) . .
N5 C50 C51 109.5(4) . .
C52 C50 C51 109.6(5) . .
N5 C50 C51 109.5(4) . 4_755
C52 C50 C51 109.6(5) . 4_755
C51 C50 C51 109.7(9) . 4_755
N6 C60 C62 110.5(6) . .
N6 C60 C61 107.3(7) . .
C62 C60 C61 112.8(10) . .
N6 C60 C63 109.2(7) . .
C62 C60 C63 111.5(10) . .
C61 C60 C63 105.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N4 1.644(4) .
Mn1 N2 1.892(5) .
Mn1 N1 1.905(4) .
Mn1 N3 1.909(4) .
Mn1 Mn1 2.5364(13) 4_755
Mn2 N5 1.649(6) .
Mn2 N3 1.901(5) .
Mn2 N1 1.913(4) 4_755
Mn2 N1 1.913(4) .
Mn2 Mn1 2.5606(11) 4_755
Mn3 N6 1.651(6) .
Mn3 N2 1.886(5) .
Mn3 N1 1.899(4) .
Mn3 N1 1.899(4) 4_755
Mn3 Mn1 2.5395(12) 4_755
N1 C10 1.484(6) .
N2 C20 1.469(10) .
N2 Mn1 1.892(5) 4_755
N3 C30 1.479(9) .
N3 Mn1 1.909(4) 4_755
N4 C40 1.460(6) .
N5 C50 1.457(9) .
N6 C60 1.446(9) .
C10 C12 1.531(7) .
C10 C13 1.533(8) .
C10 C11 1.537(8) .
C20 C21 1.39(2) 4_755
C20 C21 1.39(2) .
C20 C22 1.442(14) .
C30 C31 1.513(8) 4_755
C30 C31 1.513(8) .
C30 C32 1.559(12) .
C40 C41 1.509(9) .
C40 C43 1.530(8) .
C40 C43' 1.532(12) .
C40 C41' 1.534(12) .
C40 C42' 1.554(12) .
C40 C42 1.566(9) .
C50 C52 1.518(12) .
C50 C51 1.521(9) .
C50 C51 1.521(9) 4_755
C60 C62 1.494(9) .
C60 C61 1.556(10) .
C60 C63 1.556(10) .
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
N6 Mn3 N1 C10 -0.5(5) . .
N2 Mn3 N1 C10 -130.5(4) . .
N1 Mn3 N1 C10 133.0(3) 4_755 .
Mn1 Mn3 N1 C10 -178.5(4) 4_755 .
N6 Mn3 N1 Mn1 136.2(2) . .
N2 Mn3 N1 Mn1 6.2(2) . .
N1 Mn3 N1 Mn1 -90.29(17) 4_755 .
Mn1 Mn3 N1 Mn1 -41.86(12) 4_755 .
N6 Mn3 N1 Mn2 -139.0(3) . .
N2 Mn3 N1 Mn2 91.05(17) . .
N1 Mn3 N1 Mn2 -5.4(2) 4_755 .
Mn1 Mn3 N1 Mn2 43.00(11) 4_755 .
N6 Mn3 N2 C20 0.000(4) . .
N1 Mn3 N2 C20 131.43(13) . .
N1 Mn3 N2 C20 -131.43(13) 4_755 .
Mn1 Mn3 N2 C20 -137.67(12) 4_755 .
N6 Mn3 N2 Mn1 137.67(12) . 4_755
N1 Mn3 N2 Mn1 -90.90(15) . 4_755
N1 Mn3 N2 Mn1 6.23(19) 4_755 4_755
N6 Mn3 N2 Mn1 -137.67(12) . .
N1 Mn3 N2 Mn1 -6.23(19) . .
N1 Mn3 N2 Mn1 90.90(15) 4_755 .
Mn1 Mn3 N2 Mn1 84.7(2) 4_755 .
N4 Mn1 N2 C20 -0.6(7) . .
N1 Mn1 N2 C20 -132.0(6) . .
N3 Mn1 N2 C20 132.1(6) . .
Mn1 Mn1 N2 C20 136.8(7) 4_755 .
N4 Mn1 N2 Mn3 137.6(2) . .
N1 Mn1 N2 Mn3 6.21(18) . .
N3 Mn1 N2 Mn3 -89.7(2) . .
Mn1 Mn1 N2 Mn3 -85.00(17) 4_755 .
N4 Mn1 N2 Mn1 -137.4(2) . 4_755
N1 Mn1 N2 Mn1 91.2(2) . 4_755
N3 Mn1 N2 Mn1 -4.7(2) . 4_755
Mn3 N1 C10 C12 -59.6(6) . .
Mn1 N1 C10 C12 -178.8(4) . .
Mn2 N1 C10 C12 61.3(6) . .
Mn3 N1 C10 C13 -179.0(4) . .
Mn1 N1 C10 C13 61.8(6) . .
Mn2 N1 C10 C13 -58.1(6) . .
Mn3 N1 C10 C11 60.7(5) . .
Mn1 N1 C10 C11 -58.5(6) . .
Mn2 N1 C10 C11 -178.4(4) . .
Mn3 N2 C20 C21 63.1(14) . 4_755
Mn1 N2 C20 C21 -57.5(16) 4_755 4_755
Mn1 N2 C20 C21 -176.4(13) . 4_755
Mn3 N2 C20 C21 -63.1(14) . .
Mn1 N2 C20 C21 176.4(13) 4_755 .
Mn1 N2 C20 C21 57.5(16) . .
Mn3 N2 C20 C22 180.000(4) . .
Mn1 N2 C20 C22 59.5(5) 4_755 .
Mn1 N2 C20 C22 -59.5(5) . .
Mn2 N3 C30 C31 -60.7(5) . 4_755
Mn1 N3 C30 C31 178.1(4) . 4_755
Mn1 N3 C30 C31 60.5(7) 4_755 4_755
Mn2 N3 C30 C31 60.7(5) . .
Mn1 N3 C30 C31 -60.5(7) . .
Mn1 N3 C30 C31 -178.1(4) 4_755 .
Mn2 N3 C30 C32 180.000(3) . .
Mn1 N3 C30 C32 58.8(4) . .
Mn1 N3 C30 C32 -58.8(4) 4_755 .
