#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:04:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178767 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/21/4102164.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_4102164
loop_
_publ_author_name
'Minghuey Shieh'
'Chia-Hua Ho'
'Wen-Shyan Sheu'
'Horng-Wen Chen'
_publ_section_title
;
 Selective Insertion of Oxygen and Selenium into an Electron-Precise
 Paramagnetic Selenium-Manganese Carbonyl Cluster [Se6Mn6(CO)18]4-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4032
_journal_page_last               4033
_journal_paper_doi               10.1021/ja9091566
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C25 H40 Mn3 N2 O9 Se3'
_chemical_formula_sum            'C25 H40 Mn3 N2 O9 Se3'
_chemical_formula_weight         914.29
_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                104.0210(10)
_cell_angle_beta                 97.0140(10)
_cell_angle_gamma                110.2910(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2800(2)
_cell_length_b                   12.0770(2)
_cell_length_c                   15.1550(3)
_cell_measurement_reflns_used    32090
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     1667.67(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22014
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.441
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.2833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.415
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.320
_refine_ls_extinction_coef       0.0123(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+9.7045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                5184
_reflns_number_total             5875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9091566_si_002.cif
_cod_data_source_block           '[Et4N]4[1]'
_cod_original_cell_volume        1667.67(5)
_cod_database_code               4102164
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
C1 C 0.6851(13) 0.9481(8) 0.1528(6) 0.056(3) Uani 1 1 d . . .
C2 C 0.5190(10) 0.7691(7) 0.0047(6) 0.043(2) Uani 1 1 d . . .
C3 C 0.7940(9) 0.8271(7) 0.0461(5) 0.0374(19) Uani 1 1 d . . .
C4 C 0.7015(8) 0.4994(7) 0.2225(5) 0.0282(15) Uani 1 1 d . . .
C5 C 0.4200(8) 0.4573(8) 0.1844(5) 0.0341(17) Uani 1 1 d . . .
C6 C 0.5847(8) 0.5853(7) 0.3351(5) 0.0289(15) Uani 1 1 d . . .
C7 C 0.7808(10) 0.8244(8) 0.4466(5) 0.0411(19) Uani 1 1 d . . .
C8 C 0.5096(13) 0.7812(11) 0.4103(8) 0.063(3) Uani 1 1 d . . .
C9 C 0.6960(11) 0.9641(9) 0.3756(6) 0.046(2) Uani 1 1 d . . .
C10 C 0.4626(17) 0.1064(15) 0.2886(12) 0.039(4) Uiso 0.50 1 d P A 9
H10A H 0.4732 0.0904 0.3482 0.047 Uiso 0.50 1 calc PR A 9
H10B H 0.4978 0.0548 0.2468 0.047 Uiso 0.50 1 calc PR A 9
C10' C 0.3734(15) 0.2093(13) 0.3246(10) 0.030(3) Uiso 0.50 1 d P A 10
H10C H 0.3703 0.2070 0.3879 0.036 Uiso 0.50 1 calc PR A 10
H10D H 0.3327 0.2660 0.3100 0.036 Uiso 0.50 1 calc PR A 10
C12 C 0.2365(17) -0.0708(14) 0.2482(11) 0.036(3) Uiso 0.50 1 d P A 11
H12A H 0.1385 -0.1124 0.2129 0.043 Uiso 0.50 1 calc PR A 11
H12B H 0.2915 -0.1157 0.2213 0.043 Uiso 0.50 1 calc PR A 11
C12' C 0.3444(15) -0.0133(13) 0.2818(10) 0.028(3) Uiso 0.50 1 d P A 12
H12C H 0.4441 0.0268 0.3138 0.034 Uiso 0.50 1 calc PR A 12
H12D H 0.3332 -0.0838 0.2299 0.034 Uiso 0.50 1 calc PR A 12
C14 C 0.2436(17) 0.1466(14) 0.2858(11) 0.036(3) Uiso 0.50 1 d P A 13
H14A H 0.3035 0.2306 0.2896 0.043 Uiso 0.50 1 calc PR A 13
H14B H 0.2413 0.1439 0.3490 0.043 Uiso 0.50 1 calc PR A 13
C14' C 0.1397(17) 0.0410(15) 0.2470(12) 0.037(3) Uiso 0.50 1 d P A 14
H14C H 0.0862 -0.0407 0.2027 0.044 Uiso 0.50 1 calc PR A 14
H14D H 0.1273 0.0341 0.3082 0.044 Uiso 0.50 1 calc PR A 14
C18 C 0.2642(18) -0.0285(15) 0.0804(12) 0.040(4) Uiso 0.50 1 d P B 15
H18A H 0.2822 -0.0081 0.0244 0.060 Uiso 0.50 1 calc PR B 15
H18B H 0.1635 -0.0701 0.0734 0.060 Uiso 0.50 1 calc PR B 15
H18C H 0.3109 -0.0819 0.0913 0.060 Uiso 0.50 1 calc PR B 15
C18' C 0.3731(18) -0.0177(15) 0.0866(12) 0.039(4) Uiso 0.50 1 d P B 16
H18D H 0.3713 -0.0047 0.0265 0.058 Uiso 0.50 1 calc PR B 16
H18E H 0.3162 -0.1029 0.0789 0.058 Uiso 0.50 1 calc PR B 16
H18F H 0.4694 0.0020 0.1170 0.058 Uiso 0.50 1 calc PR B 16
C11 C 0.550(2) 0.2414(19) 0.3018(16) 0.139(7) Uiso 1 1 d . . .
H11A H 0.6482 0.2603 0.3273 0.208 Uiso 1 1 calc R A 9
H11B H 0.5162 0.2926 0.3438 0.208 Uiso 1 1 calc R A 9
H11C H 0.5411 0.2570 0.2426 0.208 Uiso 1 1 calc R A 9
C13 C 0.2458(19) -0.0626(17) 0.3557(12) 0.111(5) Uiso 1 1 d . . .
H13A H 0.2091 -0.1447 0.3612 0.166 Uiso 1 1 calc R A 11
H13B H 0.1907 -0.0181 0.3810 0.166 Uiso 1 1 calc R A 11
H13C H 0.3433 -0.0200 0.3896 0.166 Uiso 1 1 calc R A 11
C16 C 0.0773(14) 0.1137(13) 0.2281(10) 0.081(4) Uiso 1 1 d . . .
H16A H 0.0423 0.1724 0.2602 0.121 Uiso 1 1 calc R A 13
H16B H 0.0162 0.0316 0.2255 0.121 Uiso 1 1 calc R A 13
H16C H 0.0785 0.1182 0.1659 0.121 Uiso 1 1 calc R A 13
C17 C 0.3111(13) 0.0688(11) 0.1481(8) 0.064(3) Uiso 1 1 d . . .
H17A H 0.2647 0.1212 0.1323 0.077 Uiso 1 1 calc R B 15
H17B H 0.4112 0.1101 0.1495 0.077 Uiso 1 1 calc R B 15
C19 C 0.073(3) 0.426(2) 0.0389(17) 0.067(6) Uiso 0.50 1 d P C 1
H19A H 0.1499 0.4789 0.0929 0.080 Uiso 0.50 1 calc PR C 1
H19B H 0.1097 0.3830 -0.0080 0.080 Uiso 0.50 1 calc PR C 1
C23 C 0.115(3) 0.559(2) 0.0773(17) 0.069(6) Uiso 0.50 1 d P C 2
H23A H 0.1930 0.6179 0.0611 0.082 Uiso 0.50 1 calc PR C 2
H23B H 0.1473 0.4981 0.0924 0.082 Uiso 0.50 1 calc PR C 2
C21 C 0.0322(17) 0.4172(15) -0.0831(11) 0.037(3) Uiso 0.50 1 d P . 3
H21A H 0.1219 0.4657 -0.0949 0.044 Uiso 0.50 1 calc PR . 3
H21B H 0.0439 0.3488 -0.0651 0.044 Uiso 0.50 1 calc PR . 3
C24 C 0.1362(15) 0.6014(13) -0.0245(10) 0.030(3) Uiso 0.50 1 d P . 4
H24A H 0.2086 0.6545 0.0317 0.036 Uiso 0.50 1 calc PR . 4
H24B H 0.1785 0.5594 -0.0680 0.036 Uiso 0.50 1 calc PR . 4
C20 C -0.0681(19) 0.3220(17) 0.0696(13) 0.113(5) Uiso 1 1 d . . .
H20A H -0.0342 0.2706 0.0972 0.170 Uiso 1 1 calc R C 1
H20B H -0.1421 0.2709 0.0148 0.170 Uiso 1 1 calc R C 1
H20C H -0.1050 0.3675 0.1137 0.170 Uiso 1 1 calc R C 1
C22 C 0.0770(15) 0.6330(13) 0.1694(10) 0.085(4) Uiso 1 1 d . . .
H22A H 0.1580 0.6677 0.2210 0.128 Uiso 1 1 calc R C 2
H22B H -0.0022 0.5762 0.1847 0.128 Uiso 1 1 calc R C 2
H22C H 0.0526 0.6983 0.1567 0.128 Uiso 1 1 calc R C 2
C25 C 0.0080(16) 0.4184(14) 0.4056(11) 0.033(3) Uiso 0.50 1 d P D 5
H25A H -0.0317 0.4392 0.3535 0.039 Uiso 0.50 1 calc PR D 5
H25B H -0.0435 0.3311 0.3973 0.039 Uiso 0.50 1 calc PR D 5
C30 C 0.1643(17) 0.5317(15) 0.5116(11) 0.038(4) Uiso 0.50 1 d P D 6
H30A H 0.2001 0.5084 0.5635 0.045 Uiso 0.50 1 calc PR D 6
H30B H 0.2163 0.6197 0.5228 0.045 Uiso 0.50 1 calc PR D 6
C27 C -0.0732(18) 0.3644(15) 0.4900(12) 0.039(4) Uiso 0.50 1 d P D 7
H27A H -0.0501 0.3163 0.4377 0.047 Uiso 0.50 1 calc PR D 7
H27B H -0.1754 0.3415 0.4758 0.047 Uiso 0.50 1 calc PR D 7
C29 C -0.0539(18) 0.5308(15) 0.4195(12) 0.038(3) Uiso 0.50 1 d P . 8
H29A H -0.1532 0.5173 0.4168 0.046 Uiso 0.50 1 calc PR . 8
H29B H -0.0493 0.4749 0.3631 0.046 Uiso 0.50 1 calc PR . 8
C26 C 0.1813(13) 0.4515(12) 0.4137(9) 0.076(3) Uiso 1 1 d . . .
H26A H 0.1950 0.4041 0.3574 0.114 Uiso 1 1 calc R D 5
H26B H 0.2187 0.4312 0.4660 0.114 Uiso 1 1 calc R D 5
H26C H 0.2302 0.5384 0.4222 0.114 Uiso 1 1 calc R D 5
C28 C -0.0311(10) 0.3298(9) 0.5788(7) 0.048(2) Uiso 1 1 d . . .
H28A H -0.0820 0.2426 0.5681 0.072 Uiso 1 1 calc R D 7
H28B H -0.0549 0.3760 0.6308 0.072 Uiso 1 1 calc R D 7
H28C H 0.0694 0.3493 0.5922 0.072 Uiso 1 1 calc R D 7
Mn1 Mn 0.65120(13) 0.78687(10) 0.10214(7) 0.0327(3) Uani 1 1 d . . .
Mn2 Mn 0.59131(11) 0.58522(10) 0.21665(7) 0.0239(3) Uani 1 1 d . . .
Mn3 Mn 0.64810(13) 0.80137(12) 0.34805(8) 0.0352(3) Uani 1 1 d . . .
Se1 Se 0.80324(7) 0.77798(6) 0.24096(5) 0.0285(2) Uani 1 1 d . . .
Se2 Se 0.61402(7) 0.56236(6) 0.05172(4) 0.0231(2) Uani 1 1 d . . .
Se3 Se 0.47302(8) 0.72864(8) 0.19927(5) 0.0358(3) Uani 1 1 d . . .
N1 N 0.3020(7) 0.0714(7) 0.2474(5) 0.0407(16) Uani 1 1 d . A .
N2 N 0.0000 0.5000 0.0000 0.044(2) Uani 1 2 d S . .
N3 N 0.0000 0.5000 0.5000 0.034(2) Uani 1 2 d S . .
O1 O 0.7045(10) 1.0502(6) 0.1820(4) 0.0676(16) Uani 1 1 d . . .
O2 O 0.4350(8) 0.7613(6) -0.0564(4) 0.0569(18) Uani 1 1 d . . .
O3 O 0.8926(10) 0.8587(6) 0.0137(4) 0.0676(16) Uani 1 1 d . . .
O4 O 0.7748(6) 0.4461(5) 0.2289(4) 0.0369(12) Uani 1 1 d . . .
O5 O 0.3115(6) 0.3775(6) 0.1676(4) 0.0523(17) Uani 1 1 d . . .
O6 O 0.5724(9) 0.5497(8) 0.4011(5) 0.0676(15) Uani 1 1 d . . .
O7 O 0.8651(8) 0.8415(6) 0.5132(4) 0.0569(13) Uani 1 1 d . . .
O8 O 0.4187(9) 0.7671(8) 0.4520(5) 0.0676(15) Uani 1 1 d . . .
O9 O 0.7303(8) 1.0706(7) 0.3958(4) 0.0569(13) Uani 1 1 d . . .
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'
Se Se -0.0929 2.2259 '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
O1 C1 Mn1 177.7(8) . .
O2 C2 Mn1 177.9(7) . .
O3 C3 Mn1 176.3(7) . .
O4 C4 Mn2 178.1(6) . .
O5 C5 Mn2 177.3(7) . .
O6 C6 Mn2 160.6(7) . .
O6 C6 Mn3 121.4(6) . .
Mn2 C6 Mn3 78.0(2) . .
O7 C7 Mn3 177.6(7) . .
O8 C8 Mn3 179.2(10) . .
O9 C9 Mn3 177.9(8) . .
C11 C10 N1 111.3(14) . .
C11 C10 H10A 109.4 . .
N1 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
N1 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
N1 C10' C11 94.4(10) . .
N1 C10' H10C 112.9 . .
C11 C10' H10C 112.8 . .
N1 C10' H10D 112.9 . .
C11 C10' H10D 112.9 . .
H10C C10' H10D 110.3 . .
C13 C12 N1 105.2(11) . .
C13 C12 H12A 110.7 . .
N1 C12 H12A 110.7 . .
C13 C12 H12B 110.7 . .
N1 C12 H12B 110.7 . .
H12A C12 H12B 108.8 . .
N1 C12' C13 110.5(11) . .
N1 C12' H12C 109.5 . .
C13 C12' H12C 109.5 . .
N1 C12' H12D 109.5 . .
C13 C12' H12D 109.5 . .
H12C C12' H12D 108.1 . .
N1 C14 C16 114.5(12) . .
N1 C14 H14A 108.6 . .
C16 C14 H14A 108.6 . .
N1 C14 H14B 108.6 . .
C16 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
C16 C14' N1 121.8(13) . .
C16 C14' H14C 106.9 . .
N1 C14' H14C 106.9 . .
C16 C14' H14D 106.9 . .
N1 C14' H14D 106.9 . .
H14C C14' H14D 106.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C18' H18D 109.5 . .
C17 C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C17 C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C10 C11 C10' 65.1(11) . .
C10 C11 H11A 109.5 . .
C10' C11 H11A 146.1 . .
C10 C11 H11B 109.5 . .
C10' C11 H11B 50.1 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
C10' C11 H11C 103.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C12 C13 C12' 37.7(8) . .
C12 C13 H13A 109.5 . .
C12' C13 H13A 127.6 . .
C12 C13 H13B 109.5 . .
C12' C13 H13B 119.3 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
C12' C13 H13C 72.0 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C14' C16 C14 48.8(10) . .
C14' C16 H16A 139.0 . .
C14 C16 H16A 109.5 . .
C14' C16 H16B 63.1 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14' C16 H16C 110.9 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 N1 123.9(12) . .
C18 C17 C18' 42.4(10) . .
N1 C17 C18' 122.3(10) . .
C18 C17 H17A 106.4 . .
N1 C17 H17A 106.4 . .
C18' C17 H17A 131.1 . .
C18 C17 H17B 106.4 . .
N1 C17 H17B 106.4 . .
C18' C17 H17B 66.6 . .
H17A C17 H17B 106.4 . .
N2 C19 C20 101.4(14) . .
N2 C19 H19A 111.5 . .
C20 C19 H19A 111.5 . .
N2 C19 H19B 111.5 . .
C20 C19 H19B 111.5 . .
H19A C19 H19B 109.3 . .
N2 C23 C22 113.2(16) . .
N2 C23 H23A 108.9 . .
C22 C23 H23A 108.9 . .
N2 C23 H23B 108.9 . .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C22 C21 N2 114.5(12) 2_565 .
C22 C21 H21A 108.6 2_565 .
N2 C21 H21A 108.6 . .
C22 C21 H21B 108.6 2_565 .
N2 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
C20 C24 N2 104.0(10) 2_565 .
C20 C24 H24A 111.0 2_565 .
N2 C24 H24A 111.0 . .
C20 C24 H24B 111.0 2_565 .
N2 C24 H24B 111.0 . .
H24A C24 H24B 109.0 . .
C24 C20 C19 75.2(12) 2_565 .
C24 C20 H20A 175.2 2_565 .
C19 C20 H20A 109.5 . .
C24 C20 H20B 67.5 2_565 .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C24 C20 H20C 68.9 2_565 .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C21 C22 C23 63.9(12) 2_565 .
C21 C22 H22A 172.2 2_565 .
C23 C22 H22A 109.5 . .
C21 C22 H22B 77.4 2_565 .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 70.6 2_565 .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N3 C25 C26 104.5(10) . .
N3 C25 H25A 110.8 . .
C26 C25 H25A 110.8 . .
N3 C25 H25B 110.8 . .
C26 C25 H25B 110.8 . .
H25A C25 H25B 108.9 . .
N3 C30 C26 105.6(10) . .
N3 C30 H30A 110.6 . .
C26 C30 H30A 110.6 . .
N3 C30 H30B 110.6 . .
C26 C30 H30B 110.6 . .
H30A C30 H30B 108.8 . .
N3 C27 C28 113.7(11) . .
N3 C27 H27A 108.8 . .
C28 C27 H27A 108.8 . .
N3 C27 H27B 108.8 . .
C28 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
N3 C29 C28 114.0(11) . 2_566
N3 C29 H29A 108.8 . .
C28 C29 H29A 108.8 2_566 .
N3 C29 H29B 108.8 . .
C28 C29 H29B 108.8 2_566 .
H29A C29 H29B 107.6 . .
C30 C26 C25 72.7(9) . .
C30 C26 H26A 177.5 . .
C25 C26 H26A 109.5 . .
C30 C26 H26B 68.3 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C30 C26 H26C 70.7 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 C28 C29 63.6(9) . 2_566
C27 C28 H28A 109.5 . .
C29 C28 H28A 171.5 2_566 .
C27 C28 H28B 109.5 . .
C29 C28 H28B 78.2 2_566 .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
C29 C28 H28C 70.1 2_566 .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C3 Mn1 C2 94.6(4) . .
C3 Mn1 C1 90.6(5) . .
C2 Mn1 C1 92.7(4) . .
C3 Mn1 Se3 172.0(3) . .
C2 Mn1 Se3 93.4(3) . .
C1 Mn1 Se3 90.1(4) . .
C3 Mn1 Se2 92.0(3) . .
C2 Mn1 Se2 93.6(3) . .
C1 Mn1 Se2 172.9(3) . .
Se3 Mn1 Se2 86.34(4) . .
C3 Mn1 Se1 93.1(3) . .
C2 Mn1 Se1 169.9(3) . .
C1 Mn1 Se1 93.8(3) . .
Se3 Mn1 Se1 78.93(4) . .
Se2 Mn1 Se1 79.49(4) . .
C4 Mn2 C5 98.3(3) . .
C4 Mn2 C6 85.4(3) . .
C5 Mn2 C6 85.5(3) . .
C4 Mn2 Se3 169.9(2) . .
C5 Mn2 Se3 90.3(2) . .
C6 Mn2 Se3 100.8(2) . .
C4 Mn2 Se1 91.0(2) . .
C5 Mn2 Se1 168.7(2) . .
C6 Mn2 Se1 101.8(2) . .
Se3 Mn2 Se1 79.93(4) . .
C4 Mn2 Se2 86.9(2) . .
C5 Mn2 Se2 93.8(2) . .
C6 Mn2 Se2 172.0(2) . .
Se3 Mn2 Se2 87.16(4) . .
Se1 Mn2 Se2 80.21(4) . .
C4 Mn2 Mn3 121.5(2) . .
C5 Mn2 Mn3 122.4(3) . .
C6 Mn2 Mn3 61.1(2) . .
Se3 Mn2 Mn3 56.56(4) . .
Se1 Mn2 Mn3 56.17(4) . .
Se2 Mn2 Mn3 125.25(5) . .
C9 Mn3 C7 90.6(4) . .
C9 Mn3 C8 93.3(5) . .
C7 Mn3 C8 94.0(5) . .
C9 Mn3 C6 171.5(3) . .
C7 Mn3 C6 83.4(3) . .
C8 Mn3 C6 81.2(4) . .
C9 Mn3 Se1 98.9(3) . .
C7 Mn3 Se1 92.1(3) . .
C8 Mn3 Se1 166.4(4) . .
C6 Mn3 Se1 87.43(17) . .
C9 Mn3 Se3 100.4(3) . .
C7 Mn3 Se3 167.8(3) . .
C8 Mn3 Se3 90.7(4) . .
C6 Mn3 Se3 86.23(18) . .
Se1 Mn3 Se3 81.11(4) . .
C9 Mn3 Mn2 147.6(3) . .
C7 Mn3 Mn2 110.5(3) . .
C8 Mn3 Mn2 108.8(4) . .
C6 Mn3 Mn2 40.93(16) . .
Se1 Mn3 Mn2 57.56(4) . .
Se3 Mn3 Mn2 57.32(4) . .
Mn3 Se1 Mn2 66.26(4) . .
Mn3 Se1 Mn1 96.33(5) . .
Mn2 Se1 Mn1 81.31(4) . .
Se2 Se2 Mn2 109.52(4) 2_665 .
Se2 Se2 Mn1 111.22(5) 2_665 .
Mn2 Se2 Mn1 81.14(4) . .
Mn3 Se3 Mn2 66.12(4) . .
Mn3 Se3 Mn1 96.08(5) . .
Mn2 Se3 Mn1 81.47(4) . .
C14 N1 C12' 130.0(11) . .
C14 N1 C17 113.0(10) . .
C12' N1 C17 116.7(9) . .
C14 N1 C10 117.5(10) . .
C12' N1 C10 60.3(9) . .
C17 N1 C10 98.2(9) . .
C14 N1 C14' 51.8(9) . .
C12' N1 C14' 109.3(9) . .
C17 N1 C14' 104.1(9) . .
C10 N1 C14' 157.6(10) . .
C14 N1 C12 118.3(10) . .
C12' N1 C12 40.3(8) . .
C17 N1 C12 107.3(8) . .
C10 N1 C12 100.1(9) . .
C14' N1 C12 74.7(9) . .
C14 N1 C10' 49.1(9) . .
C12' N1 C10' 110.0(9) . .
C17 N1 C10' 115.2(8) . .
C10 N1 C10' 68.9(8) . .
C14' N1 C10' 99.8(9) . .
C12 N1 C10' 137.1(9) . .
C23 N2 C23 180.000(4) . 2_565
C23 N2 C19 59.6(13) . .
C23 N2 C19 120.4(13) 2_565 .
C23 N2 C19 120.4(13) . 2_565
C23 N2 C19 59.6(13) 2_565 2_565
C19 N2 C19 180.000(4) . 2_565
C23 N2 C21 112.6(11) . .
C23 N2 C21 67.4(11) 2_565 .
C19 N2 C21 72.2(11) . .
C19 N2 C21 107.8(11) 2_565 .
C23 N2 C21 67.4(11) . 2_565
C23 N2 C21 112.6(11) 2_565 2_565
C19 N2 C21 107.8(11) . 2_565
C19 N2 C21 72.2(11) 2_565 2_565
C21 N2 C21 180.0(9) . 2_565
C23 N2 C24 110.7(11) . 2_565
C23 N2 C24 69.3(11) 2_565 2_565
C19 N2 C24 79.3(10) . 2_565
C19 N2 C24 100.7(10) 2_565 2_565
C21 N2 C24 102.7(8) . 2_565
C21 N2 C24 77.3(8) 2_565 2_565
C23 N2 C24 69.3(11) . .
C23 N2 C24 110.7(11) 2_565 .
C19 N2 C24 100.7(10) . .
C19 N2 C24 79.3(10) 2_565 .
C21 N2 C24 77.3(8) . .
C21 N2 C24 102.7(8) 2_565 .
C24 N2 C24 180.0(11) 2_565 .
C29 N3 C29 180.000(5) 2_566 .
C29 N3 C27 68.2(9) 2_566 .
C29 N3 C27 111.8(9) . .
C29 N3 C27 111.8(9) 2_566 2_566
C29 N3 C27 68.2(9) . 2_566
C27 N3 C27 180.000(4) . 2_566
C29 N3 C25 113.0(8) 2_566 .
C29 N3 C25 67.0(8) . .
C27 N3 C25 69.4(8) . .
C27 N3 C25 110.6(8) 2_566 .
C29 N3 C25 67.0(8) 2_566 2_566
C29 N3 C25 113.0(8) . 2_566
C27 N3 C25 110.6(8) . 2_566
C27 N3 C25 69.4(8) 2_566 2_566
C25 N3 C25 180.000(6) . 2_566
C29 N3 C30 69.8(9) 2_566 .
C29 N3 C30 110.2(9) . .
C27 N3 C30 108.0(9) . .
C27 N3 C30 72.0(9) 2_566 .
C25 N3 C30 77.2(8) . .
C25 N3 C30 102.8(8) 2_566 .
C29 N3 C30 110.2(9) 2_566 2_566
C29 N3 C30 69.8(9) . 2_566
C27 N3 C30 72.0(9) . 2_566
C27 N3 C30 108.0(9) 2_566 2_566
C25 N3 C30 102.8(8) . 2_566
C25 N3 C30 77.2(8) 2_566 2_566
C30 N3 C30 180.000(3) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.139(11) .
C1 Mn1 1.801(9) .
C2 O2 1.148(10) .
C2 Mn1 1.797(9) .
C3 O3 1.167(11) .
C3 Mn1 1.766(8) .
C4 O4 1.157(9) .
C4 Mn2 1.788(8) .
C5 O5 1.142(10) .
C5 Mn2 1.807(8) .
C6 O6 1.184(10) .
C6 Mn2 1.805(7) .
C6 Mn3 2.411(7) .
C7 O7 1.172(11) .
C7 Mn3 1.791(9) .
C8 O8 1.178(12) .
C8 Mn3 1.782(11) .
C9 O9 1.158(11) .
C9 Mn3 1.778(9) .
C10 C11 1.51(3) .
C10 N1 1.559(18) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10' N1 1.637(16) .
C10' C11 1.82(3) .
C10' H10C 0.9700 .
C10' H10D 0.9700 .
C12 C13 1.60(2) .
C12 N1 1.616(17) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12' N1 1.422(16) .
C12' C13 1.68(2) .
C12' H12C 0.9700 .
C12' H12D 0.9700 .
C14 N1 1.315(17) .
C14 C16 1.69(2) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14' C16 1.32(2) .
C14' N1 1.578(17) .
C14' H14C 0.9700 .
C14' H14D 0.9700 .
C18 C17 1.252(19) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C18' C17 1.58(2) .
C18' H18D 0.9600 .
C18' H18E 0.9600 .
C18' H18F 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N1 1.514(13) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C19 N2 1.52(2) .
C19 C20 1.76(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C23 N2 1.40(2) .
C23 C22 1.63(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C21 C22 1.46(2) 2_565
C21 N2 1.554(16) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C24 C20 1.57(2) 2_565
C24 N2 1.660(14) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C20 C24 1.57(2) 2_565
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C22 C21 1.46(2) 2_565
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C25 N3 1.558(15) .
C25 C26 1.667(19) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C30 N3 1.574(16) .
C30 C26 1.63(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C27 N3 1.506(16) .
C27 C28 1.559(19) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C29 N3 1.460(16) .
C29 C28 1.598(18) 2_566
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C28 C29 1.598(18) 2_566
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
Mn1 Se3 2.5066(14) .
Mn1 Se2 2.5076(13) .
Mn1 Se1 2.5106(13) .
Mn2 Se3 2.4803(12) .
Mn2 Se1 2.4844(12) .
Mn2 Se2 2.4963(11) .
Mn2 Mn3 2.6946(16) .
Mn3 Se1 2.4454(13) .
Mn3 Se3 2.4591(14) .
Se2 Se2 2.3939(13) 2_665
N2 C23 1.40(2) 2_565
N2 C19 1.52(2) 2_565
N2 C21 1.554(16) 2_565
N2 C24 1.660(14) 2_565
N3 C29 1.460(16) 2_566
N3 C27 1.506(16) 2_566
N3 C25 1.558(15) 2_566
N3 C30 1.574(16) 2_566
