#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:16:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179835 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/31/7013131.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_7013131
loop_
_publ_author_name
'Tapan Kanti Paine'
'Thomas Weyhermüller'
'Eberhard Bothe'
'Karl Wieghardt'
'Phalguni Chaudhuri'
_publ_section_title
;
 Manganese complexes of mixed O, X, O-donor ligands (X = S or Se):
 synthesis, characterization and catalytic reactivity
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3136
_journal_page_last               3144
_journal_paper_doi               10.1039/b304765m
_journal_year                    2003
_chemical_formula_structural     '[C56 H80 Mn O4 Se2], [C10 H10 Fe], MeCN'
_chemical_formula_sum            'C68 H93 Fe Mn N O4 Se2'
_chemical_formula_weight         1257.14
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.410(3)
_cell_length_b                   15.052(2)
_cell_length_c                   18.558(2)
_cell_measurement_reflns_used    2098
_cell_measurement_temperature    100(2)
_cell_volume                     6513.3(15)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       'ω, 0.3 deg./frame'
_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  0.1986
_diffrn_reflns_av_sigmaI/netI    0.1676
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40492
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.532
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.904
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         8453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_obs          0.0554
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1450
_refine_ls_wR_factor_obs         0.1154
_reflns_number_observed          4563
_reflns_number_total             8486
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b304765m.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6513.3(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Se1 Se 0.31028(3) 0.85412(5) -0.06197(4) 0.0149(2) Uani 1 d . .
Se2 Se 0.20627(3) 0.89974(5) 0.03652(4) 0.0139(2) Uani 1 d . .
Mn1 Mn 0.24206(5) 0.97479(8) -0.06000(6) 0.0143(3) Uani 1 d . .
O1 O 0.2660(2) 1.0272(3) -0.1356(3) 0.0144(13) Uani 1 d . .
O2 O 0.3012(2) 1.0243(3) 0.0175(3) 0.0148(13) Uani 1 d . .
O3 O 0.1932(2) 1.0670(3) -0.0569(3) 0.0156(13) Uani 1 d . .
O4 O 0.1856(2) 0.9093(3) -0.1306(3) 0.0162(13) Uani 1 d . .
C1 C 0.2883(3) 0.9796(5) -0.1813(4) 0.016(2) Uani 1 d . .
C2 C 0.3156(3) 0.8979(5) -0.1577(4) 0.015(2) Uani 1 d . .
C3 C 0.3394(3) 0.8459(5) -0.2017(4) 0.019(2) Uani 1 d . .
H3 H 0.3569(3) 0.7907(5) -0.1837(4) 0.023 Uiso 1 calc R .
C4 C 0.3371(3) 0.8764(5) -0.2730(4) 0.020(2) Uani 1 d . .
C5 C 0.3108(3) 0.9575(5) -0.2969(4) 0.020(2) Uani 1 d . .
H5 H 0.3098(3) 0.9778(5) -0.3457(4) 0.024 Uiso 1 calc R .
C6 C 0.2857(3) 1.0108(5) -0.2543(4) 0.018(2) Uani 1 d . .
C7 C 0.2544(4) 1.0979(6) -0.2838(4) 0.023(2) Uani 1 d . .
C8 C 0.2588(4) 1.1209(5) -0.3629(4) 0.034(2) Uani 1 d . .
H8A H 0.2385(4) 1.1767(5) -0.3802(4) 0.050 Uiso 1 calc R .
H8B H 0.2415(4) 1.0732(5) -0.3982(4) 0.050 Uiso 1 calc R .
H8C H 0.2992(4) 1.1275(5) -0.3606(4) 0.050 Uiso 1 calc R .
C9 C 0.2797(4) 1.1771(5) -0.2313(5) 0.028(2) Uani 1 d . .
H9A H 0.2588(4) 1.2314(5) -0.2519(5) 0.042 Uiso 1 calc R .
H9B H 0.3203(4) 1.1843(5) -0.2279(5) 0.042 Uiso 1 calc R .
H9C H 0.2760(4) 1.1657(5) -0.1810(5) 0.042 Uiso 1 calc R .
C10 C 0.1901(3) 1.0876(6) -0.2904(5) 0.028(2) Uani 1 d . .
H10A H 0.1700(3) 1.1431(6) -0.3093(5) 0.042 Uiso 1 calc R .
H10B H 0.1859(3) 1.0740(6) -0.2407(5) 0.042 Uiso 1 calc R .
H10C H 0.1737(3) 1.0392(6) -0.3255(5) 0.042 Uiso 1 calc R .
C11 C 0.3600(4) 0.8214(6) -0.3279(5) 0.030(2) Uani 1 d . .
C12 C 0.3096(4) 0.8000(6) -0.3982(5) 0.047(3) Uani 1 d . .
H12A H 0.3235(4) 0.7648(6) -0.4336(5) 0.071 Uiso 1 calc R .
H12B H 0.2928(4) 0.8555(6) -0.4225(5) 0.071 Uiso 1 calc R .
H12C H 0.2805(4) 0.7662(6) -0.3832(5) 0.071 Uiso 1 calc R .
C13 C 0.3867(4) 0.7327(6) -0.2922(5) 0.048(3) Uani 1 d . .
H13A H 0.4189(4) 0.7449(6) -0.2473(5) 0.072 Uiso 1 calc R .
H13B H 0.4003(4) 0.6992(6) -0.3288(5) 0.072 Uiso 1 calc R .
H13C H 0.3576(4) 0.6977(6) -0.2779(5) 0.072 Uiso 1 calc R .
C14 C 0.4067(4) 0.8744(6) -0.3508(5) 0.039(3) Uani 1 d . .
H14A H 0.4386(4) 0.8877(6) -0.3057(5) 0.058 Uiso 1 calc R .
H14B H 0.3903(4) 0.9301(6) -0.3753(5) 0.058 Uiso 1 calc R .
H14C H 0.4208(4) 0.8390(6) -0.3860(5) 0.058 Uiso 1 calc R .
C15 C 0.3540(3) 0.9928(5) 0.0412(4) 0.015(2) Uani 1 d . .
C16 C 0.3710(3) 0.9142(5) 0.0134(4) 0.015(2) Uani 1 d . .
C17 C 0.4257(3) 0.8784(5) 0.0384(4) 0.017(2) Uani 1 d . .
H17 H 0.4343(3) 0.8244(5) 0.0175(4) 0.021 Uiso 1 calc R .
C18 C 0.4678(3) 0.9217(5) 0.0938(4) 0.018(2) Uani 1 d . .
C19 C 0.4513(3) 1.0024(5) 0.1194(4) 0.022(2) Uani 1 d . .
H19 H 0.4799(3) 1.0336(5) 0.1567(4) 0.027 Uiso 1 calc R .
C20 C 0.3976(3) 1.0405(5) 0.0956(4) 0.017(2) Uani 1 d . .
C21 C 0.3836(4) 1.1291(6) 0.1254(5) 0.033(2) Uani 1 d . .
C22 C 0.3633(4) 1.1958(5) 0.0601(5) 0.039(3) Uani 1 d . .
H22A H 0.3544(4) 1.2527(5) 0.0796(5) 0.058 Uiso 1 calc R .
H22B H 0.3289(4) 1.1727(5) 0.0228(5) 0.058 Uiso 1 calc R .
H22C H 0.3937(4) 1.2044(5) 0.0362(5) 0.058 Uiso 1 calc R .
C23 C 0.3374(4) 1.1180(6) 0.1653(5) 0.044(3) Uani 1 d . .
H23A H 0.3291(4) 1.1758(6) 0.1841(5) 0.066 Uiso 1 calc R .
H23B H 0.3510(4) 1.0768(6) 0.2077(5) 0.066 Uiso 1 calc R .
H23C H 0.3023(4) 1.0944(6) 0.1297(5) 0.066 Uiso 1 calc R .
C24 C 0.4374(5) 1.1698(6) 0.1838(6) 0.063(4) Uani 1 d . .
H24A H 0.4271(5) 1.2266(6) 0.2021(6) 0.095 Uiso 1 calc R .
H24B H 0.4676(5) 1.1794(6) 0.1597(6) 0.095 Uiso 1 calc R .
H24C H 0.4513(5) 1.1288(6) 0.2264(6) 0.095 Uiso 1 calc R .
C25 C 0.5291(3) 0.8873(5) 0.1240(4) 0.019(2) Uani 1 d . .
C26 C 0.5684(3) 0.9456(6) 0.0947(5) 0.035(3) Uani 1 d . .
H26A H 0.5647(3) 1.0075(6) 0.1091(5) 0.053 Uiso 1 calc R .
H26B H 0.5577(3) 0.9412(6) 0.0396(5) 0.053 Uiso 1 calc R .
H26C H 0.6081(3) 0.9261(6) 0.1163(5) 0.053 Uiso 1 calc R .
C27 C 0.5483(4) 0.8911(6) 0.2112(5) 0.038(3) Uani 1 d . .
H27A H 0.5229(4) 0.8536(6) 0.2305(5) 0.058 Uiso 1 calc R .
H27B H 0.5462(4) 0.9525(6) 0.2277(5) 0.058 Uiso 1 calc R .
H27C H 0.5878(4) 0.8695(6) 0.2307(5) 0.058 Uiso 1 calc R .
C28 C 0.5352(4) 0.7921(6) 0.1015(6) 0.045(3) Uani 1 d . .
H28A H 0.5098(4) 0.7540(6) 0.1202(6) 0.068 Uiso 1 calc R .
H28B H 0.5750(4) 0.7727(6) 0.1235(6) 0.068 Uiso 1 calc R .
H28C H 0.5247(4) 0.7878(6) 0.0465(6) 0.068 Uiso 1 calc R .
C31 C 0.1577(3) 1.0688(5) -0.0138(4) 0.013(2) Uani 1 d . .
C32 C 0.1557(3) 0.9991(5) 0.0352(4) 0.011(2) Uani 1 d . .
C33 C 0.1213(3) 1.0004(5) 0.0828(4) 0.012(2) Uani 1 d . .
H33 H 0.1219(3) 0.9523(5) 0.1161(4) 0.015 Uiso 1 calc R .
C34 C 0.0856(3) 1.0739(5) 0.0808(4) 0.013(2) Uani 1 d . .
C35 C 0.0873(3) 1.1425(5) 0.0293(4) 0.018(2) Uani 1 d . .
H35 H 0.0633(3) 1.1927(5) 0.0276(4) 0.021 Uiso 1 calc R .
C36 C 0.1207(3) 1.1418(5) -0.0179(4) 0.017(2) Uani 1 d . .
C37 C 0.1186(3) 1.2155(5) -0.0761(4) 0.018(2) Uani 1 d . .
C38 C 0.1774(4) 1.2597(5) -0.0636(5) 0.031(2) Uani 1 d . .
H38A H 0.2057(4) 1.2146(5) -0.0663(5) 0.047 Uiso 1 calc R .
H38B H 0.1892(4) 1.2880(5) -0.0138(5) 0.047 Uiso 1 calc R .
H38C H 0.1747(4) 1.3047(5) -0.1026(5) 0.047 Uiso 1 calc R .
C39 C 0.0763(4) 1.2895(5) -0.0711(5) 0.031(2) Uani 1 d . .
H39A H 0.0381(4) 1.2639(5) -0.0789(5) 0.046 Uiso 1 calc R .
H39B H 0.0748(4) 1.3342(5) -0.1100(5) 0.046 Uiso 1 calc R .
H39C H 0.0893(4) 1.3173(5) -0.0212(5) 0.046 Uiso 1 calc R .
C40 C 0.0967(4) 1.1753(5) -0.1556(4) 0.024(2) Uani 1 d . .
H40A H 0.1227(4) 1.1277(5) -0.1609(4) 0.036 Uiso 1 calc R .
H40B H 0.0954(4) 1.2215(5) -0.1932(4) 0.036 Uiso 1 calc R .
H40C H 0.0582(4) 1.1510(5) -0.1633(4) 0.036 Uiso 1 calc R .
C41 C 0.0454(3) 1.0801(5) 0.1307(4) 0.018(2) Uani 1 d . .
C42 C 0.0449(4) 0.9972(5) 0.1758(5) 0.031(2) Uani 1 d . .
H42A H 0.0335(4) 0.9464(5) 0.1416(5) 0.046 Uiso 1 calc R .
H42B H 0.0174(4) 1.0043(5) 0.2047(5) 0.046 Uiso 1 calc R .
H42C H 0.0832(4) 0.9868(5) 0.2106(5) 0.046 Uiso 1 calc R .
C43 C 0.0630(4) 1.1601(6) 0.1831(5) 0.035(3) Uani 1 d . .
H43A H 0.0632(4) 1.2136(6) 0.1530(5) 0.053 Uiso 1 calc R .
H43B H 0.1015(4) 1.1503(6) 0.2178(5) 0.053 Uiso 1 calc R .
H43C H 0.0357(4) 1.1678(6) 0.2120(5) 0.053 Uiso 1 calc R .
C44 C -0.0171(3) 1.0950(6) 0.0794(4) 0.028(2) Uani 1 d . .
H44A H -0.0186(3) 1.1486(6) 0.0489(4) 0.041 Uiso 1 calc R .
H44B H -0.0427(3) 1.1021(6) 0.1109(4) 0.041 Uiso 1 calc R .
H44C H -0.0294(3) 1.0436(6) 0.0460(4) 0.041 Uiso 1 calc R .
C45 C 0.1584(3) 0.8394(5) -0.1136(4) 0.015(2) Uani 1 d . .
C46 C 0.1614(3) 0.8199(5) -0.0387(4) 0.012(2) Uani 1 d . .
C47 C 0.1361(3) 0.7457(5) -0.0201(4) 0.013(2) Uani 1 d . .
H47 H 0.1399(3) 0.7340(5) 0.0314(4) 0.016 Uiso 1 calc R .
C48 C 0.1050(3) 0.6872(5) -0.0747(4) 0.014(2) Uani 1 d . .
C49 C 0.1004(3) 0.7097(5) -0.1493(4) 0.014(2) Uani 1 d . .
H49 H 0.0779(3) 0.6720(5) -0.1878(4) 0.016 Uiso 1 calc R .
C50 C 0.1262(3) 0.7835(5) -0.1716(4) 0.013(2) Uani 1 d . .
C51 C 0.1172(3) 0.8046(5) -0.2559(4) 0.018(2) Uani 1 d . .
C52 C 0.0847(4) 0.8928(5) -0.2749(4) 0.029(2) Uani 1 d . .
H52A H 0.1067(4) 0.9399(5) -0.2426(4) 0.043 Uiso 1 calc R .
H52B H 0.0471(4) 0.8871(5) -0.2664(4) 0.043 Uiso 1 calc R .
H52C H 0.0795(4) 0.9077(5) -0.3279(4) 0.043 Uiso 1 calc R .
C53 C 0.1751(3) 0.8113(5) -0.2729(4) 0.021(2) Uani 1 d . .
H53A H 0.1984(3) 0.8583(5) -0.2418(4) 0.032 Uiso 1 calc R .
H53B H 0.1684(3) 0.8255(5) -0.3264(4) 0.032 Uiso 1 calc R .
H53C H 0.1954(3) 0.7545(5) -0.2614(4) 0.032 Uiso 1 calc R .
C54 C 0.0834(4) 0.7304(5) -0.3062(4) 0.029(2) Uani 1 d . .
H54A H 0.1045(4) 0.6744(5) -0.2938(4) 0.043 Uiso 1 calc R .
H54B H 0.0782(4) 0.7451(5) -0.3593(4) 0.043 Uiso 1 calc R .
H54C H 0.0458(4) 0.7243(5) -0.2978(4) 0.043 Uiso 1 calc R .
C55 C 0.0770(3) 0.6037(5) -0.0527(4) 0.018(2) Uani 1 d . .
C56 C 0.0471(4) 0.5462(5) -0.1206(4) 0.026(2) Uani 1 d . .
H56A H 0.0181(4) 0.5817(5) -0.1571(4) 0.038 Uiso 1 calc R .
H56B H 0.0285(4) 0.4958(5) -0.1040(4) 0.038 Uiso 1 calc R .
H56C H 0.0753(4) 0.5243(5) -0.1444(4) 0.038 Uiso 1 calc R .
C57 C 0.0309(4) 0.6332(5) -0.0158(5) 0.032(2) Uani 1 d . .
H57A H 0.0017(4) 0.6689(5) -0.0517(5) 0.048 Uiso 1 calc R .
H57B H 0.0489(4) 0.6688(5) 0.0293(5) 0.048 Uiso 1 calc R .
H57C H 0.0129(4) 0.5806(5) -0.0014(5) 0.048 Uiso 1 calc R .
C58 C 0.1220(4) 0.5485(5) 0.0038(5) 0.031(2) Uani 1 d . .
H58A H 0.1413(4) 0.5853(5) 0.0475(5) 0.046 Uiso 1 calc R .
H58B H 0.1503(4) 0.5268(5) -0.0200(5) 0.046 Uiso 1 calc R .
H58C H 0.1035(4) 0.4979(5) 0.0202(5) 0.046 Uiso 1 calc R .
Fe1 Fe 0.28803(7) 1.49530(10) -0.13978(9) 0.0524(5) Uani 1 d . .
C60 C 0.2204(6) 1.5785(10) -0.1489(8) 0.078(4) Uani 1 d . .
H60 H 0.2105(6) 1.6058(10) -0.1083(8) 0.094 Uiso 1 calc R .
C61 C 0.2573(6) 1.6130(8) -0.1859(9) 0.089(5) Uani 1 d . .
H61 H 0.2764(6) 1.6685(8) -0.1750(9) 0.107 Uiso 1 calc R .
C62 C 0.2621(6) 1.5532(10) -0.2422(8) 0.080(4) Uani 1 d . .
H62 H 0.2848(6) 1.5617(10) -0.2752(8) 0.096 Uiso 1 calc R .
C63 C 0.2267(6) 1.4774(9) -0.2411(7) 0.081(4) Uani 1 d . .
H63 H 0.2219(6) 1.4262(9) -0.2723(7) 0.097 Uiso 1 calc R .
C64 C 0.1998(5) 1.4949(9) -0.1824(8) 0.066(4) Uani 1 d . .
H64 H 0.1732(5) 1.4574(9) -0.1688(8) 0.079 Uiso 1 calc R .
C65 C 0.3422(5) 1.3900(7) -0.1197(7) 0.067(4) Uani 1 d . .
H65 H 0.3418(5) 1.3433(7) -0.1543(7) 0.080 Uiso 1 calc R .
C66 C 0.3126(5) 1.3907(9) -0.0662(7) 0.072(4) Uani 1 d . .
H66 H 0.2887(5) 1.3441(9) -0.0584(7) 0.086 Uiso 1 calc R .
C67 C 0.3232(5) 1.4704(9) -0.0256(7) 0.066(4) Uani 1 d . .
H67 H 0.3080(5) 1.4868(9) 0.0140(7) 0.080 Uiso 1 calc R .
C68 C 0.3610(5) 1.5228(8) -0.0542(6) 0.072(4) Uani 1 d . .
H68 H 0.3749(5) 1.5803(8) -0.0369(6) 0.086 Uiso 1 calc R .
C69 C 0.3745(4) 1.4742(8) -0.1134(6) 0.056(3) Uani 1 d . .
H69 H 0.3988(4) 1.4922(8) -0.1423(6) 0.068 Uiso 1 calc R .
N70 N 0.5544(6) 1.3064(7) 0.0830(7) 0.095(4) Uani 1 d . .
C71 C 0.5166(6) 1.3500(9) 0.0811(6) 0.066(4) Uani 1 d . .
C72 C 0.4689(5) 1.4050(8) 0.0780(7) 0.091(4) Uani 1 d . .
H72A H 0.4509(22) 1.3855(35) 0.1160(32) 0.136 Uiso 1 calc R .
H72B H 0.4410(16) 1.4009(42) 0.0277(17) 0.136 Uiso 1 calc R .
H72C H 0.4817(7) 1.4667(12) 0.0880(46) 0.136 Uiso 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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
C2 Se1 C16 105.0(3) . . ?
C2 Se1 Mn1 89.5(2) . . ?
C16 Se1 Mn1 91.2(2) . . ?
C46 Se2 C32 104.4(3) . . ?
C46 Se2 Mn1 90.4(2) . . ?
C32 Se2 Mn1 89.9(2) . . ?
O3 Mn1 O1 93.2(2) . . ?
O3 Mn1 O2 92.0(2) . . ?
O1 Mn1 O2 93.9(2) . . ?
O3 Mn1 O4 94.0(2) . . ?
O1 Mn1 O4 91.5(2) . . ?
O2 Mn1 O4 171.7(2) . . ?
O3 Mn1 Se1 178.1(2) . . ?
O1 Mn1 Se1 86.4(2) . . ?
O2 Mn1 Se1 86.2(2) . . ?
O4 Mn1 Se1 87.9(2) . . ?
O3 Mn1 Se2 87.2(2) . . ?
O1 Mn1 Se2 177.0(2) . . ?
O2 Mn1 Se2 89.0(2) . . ?
O4 Mn1 Se2 85.55(15) . . ?
Se1 Mn1 Se2 93.36(5) . . ?
C1 O1 Mn1 122.0(5) . . ?
C15 O2 Mn1 124.7(5) . . ?
C31 O3 Mn1 124.9(5) . . ?
C45 O4 Mn1 124.3(4) . . ?
O1 C1 C2 120.9(7) . . ?
O1 C1 C6 121.0(7) . . ?
C2 C1 C6 118.1(7) . . ?
C3 C2 C1 123.8(7) . . ?
C3 C2 Se1 120.4(6) . . ?
C1 C2 Se1 115.4(6) . . ?
C2 C3 C4 118.2(7) . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 C11 119.0(7) . . ?
C3 C4 C11 122.2(7) . . ?
C6 C5 C4 124.4(7) . . ?
C5 C6 C1 116.7(7) . . ?
C5 C6 C7 123.1(7) . . ?
C1 C6 C7 120.1(7) . . ?
C6 C7 C10 109.2(7) . . ?
C6 C7 C8 111.4(6) . . ?
C10 C7 C8 107.5(7) . . ?
C6 C7 C9 111.7(7) . . ?
C10 C7 C9 109.5(7) . . ?
C8 C7 C9 107.4(7) . . ?
C12 C11 C4 108.6(7) . . ?
C12 C11 C13 108.2(7) . . ?
C4 C11 C13 111.7(7) . . ?
C12 C11 C14 110.1(7) . . ?
C4 C11 C14 110.2(7) . . ?
C13 C11 C14 108.1(7) . . ?
O2 C15 C16 123.2(7) . . ?
O2 C15 C20 120.3(7) . . ?
C16 C15 C20 116.5(7) . . ?
C17 C16 C15 124.5(7) . . ?
C17 C16 Se1 121.0(6) . . ?
C15 C16 Se1 114.4(6) . . ?
C18 C17 C16 119.6(7) . . ?
C17 C18 C19 115.7(7) . . ?
C17 C18 C25 123.0(7) . . ?
C19 C18 C25 121.2(7) . . ?
C20 C19 C18 126.3(8) . . ?
C19 C20 C15 117.2(7) . . ?
C19 C20 C21 122.8(7) . . ?
C15 C20 C21 119.9(7) . . ?
C20 C21 C23 111.0(7) . . ?
C20 C21 C22 109.8(7) . . ?
C23 C21 C22 110.0(7) . . ?
C20 C21 C24 111.3(7) . . ?
C23 C21 C24 107.3(8) . . ?
C22 C21 C24 107.4(8) . . ?
C26 C25 C28 109.1(7) . . ?
C26 C25 C18 109.1(6) . . ?
C28 C25 C18 112.8(7) . . ?
C26 C25 C27 109.1(7) . . ?
C28 C25 C27 107.4(7) . . ?
C18 C25 C27 109.3(7) . . ?
O3 C31 C32 121.7(7) . . ?
O3 C31 C36 120.0(7) . . ?
C32 C31 C36 118.3(7) . . ?
C33 C32 C31 123.1(7) . . ?
C33 C32 Se2 120.5(6) . . ?
C31 C32 Se2 116.3(5) . . ?
C32 C33 C34 119.0(7) . . ?
C33 C34 C35 116.8(7) . . ?
C33 C34 C41 122.4(7) . . ?
C35 C34 C41 120.8(7) . . ?
C36 C35 C34 124.8(7) . . ?
C35 C36 C31 117.8(7) . . ?
C35 C36 C37 122.9(7) . . ?
C31 C36 C37 119.2(7) . . ?
C39 C37 C38 106.9(7) . . ?
C39 C37 C40 107.2(7) . . ?
C38 C37 C40 111.1(6) . . ?
C39 C37 C36 111.3(6) . . ?
C38 C37 C36 111.7(7) . . ?
C40 C37 C36 108.7(6) . . ?
C42 C41 C43 110.3(7) . . ?
C42 C41 C34 113.4(6) . . ?
C43 C41 C34 108.8(6) . . ?
C42 C41 C44 106.9(7) . . ?
C43 C41 C44 108.4(7) . . ?
C34 C41 C44 108.9(6) . . ?
O4 C45 C46 121.2(7) . . ?
O4 C45 C50 119.7(7) . . ?
C46 C45 C50 119.1(7) . . ?
C47 C46 C45 121.7(7) . . ?
C47 C46 Se2 122.0(6) . . ?
C45 C46 Se2 116.2(6) . . ?
C46 C47 C48 121.6(7) . . ?
C47 C48 C49 115.9(7) . . ?
C47 C48 C55 120.9(7) . . ?
C49 C48 C55 123.2(7) . . ?
C48 C49 C50 125.1(7) . . ?
C49 C50 C45 116.5(7) . . ?
C49 C50 C51 121.5(7) . . ?
C45 C50 C51 122.0(7) . . ?
C54 C51 C52 110.0(7) . . ?
C54 C51 C53 106.6(6) . . ?
C52 C51 C53 109.9(6) . . ?
C54 C51 C50 110.8(6) . . ?
C52 C51 C50 108.6(6) . . ?
C53 C51 C50 110.9(6) . . ?
C58 C55 C56 109.3(7) . . ?
C58 C55 C48 110.0(7) . . ?
C56 C55 C48 112.7(6) . . ?
C58 C55 C57 108.8(6) . . ?
C56 C55 C57 107.2(7) . . ?
C48 C55 C57 108.7(6) . . ?
C62 Fe1 C61 41.0(5) . . ?
C62 Fe1 C65 121.2(6) . . ?
C61 Fe1 C65 155.1(6) . . ?
C62 Fe1 C60 68.6(5) . . ?
C61 Fe1 C60 39.9(4) . . ?
C65 Fe1 C60 164.6(6) . . ?
C62 Fe1 C63 41.4(5) . . ?
C61 Fe1 C63 69.3(5) . . ?
C65 Fe1 C63 109.0(5) . . ?
C60 Fe1 C63 69.5(6) . . ?
C62 Fe1 C68 127.0(6) . . ?
C61 Fe1 C68 106.3(6) . . ?
C65 Fe1 C68 69.2(5) . . ?
C60 Fe1 C68 116.0(6) . . ?
C63 Fe1 C68 166.4(6) . . ?
C62 Fe1 C69 107.9(5) . . ?
C61 Fe1 C69 117.8(5) . . ?
C65 Fe1 C69 42.6(4) . . ?
C60 Fe1 C69 150.2(6) . . ?
C63 Fe1 C69 128.5(6) . . ?
C68 Fe1 C69 41.1(4) . . ?
C62 Fe1 C66 155.1(6) . . ?
C61 Fe1 C66 162.9(7) . . ?
C65 Fe1 C66 39.8(4) . . ?
C60 Fe1 C66 126.6(6) . . ?
C63 Fe1 C66 120.0(6) . . ?
C68 Fe1 C66 67.9(5) . . ?
C69 Fe1 C66 69.2(5) . . ?
C62 Fe1 C64 68.8(5) . . ?
C61 Fe1 C64 67.9(5) . . ?
C65 Fe1 C64 128.2(5) . . ?
C60 Fe1 C64 40.7(4) . . ?
C63 Fe1 C64 41.4(4) . . ?
C68 Fe1 C64 150.2(6) . . ?
C69 Fe1 C64 167.8(6) . . ?
C66 Fe1 C64 108.6(5) . . ?
C62 Fe1 C67 164.3(6) . . ?
C61 Fe1 C67 125.7(6) . . ?
C65 Fe1 C67 67.7(5) . . ?
C60 Fe1 C67 106.1(5) . . ?
C63 Fe1 C67 152.3(6) . . ?
C68 Fe1 C67 40.6(4) . . ?
C69 Fe1 C67 69.0(4) . . ?
C66 Fe1 C67 39.7(4) . . ?
C64 Fe1 C67 117.5(5) . . ?
C61 C60 C64 108.2(12) . . ?
C61 C60 Fe1 69.0(7) . . ?
C64 C60 Fe1 70.5(7) . . ?
C60 C61 C62 109.7(13) . . ?
C60 C61 Fe1 71.0(7) . . ?
C62 C61 Fe1 69.6(7) . . ?
C61 C62 C63 108.3(12) . . ?
C61 C62 Fe1 69.5(7) . . ?
C63 C62 Fe1 70.4(7) . . ?
C62 C63 C64 105.9(12) . . ?
C62 C63 Fe1 68.2(7) . . ?
C64 C63 Fe1 70.0(7) . . ?
C60 C64 C63 107.9(11) . . ?
C60 C64 Fe1 68.7(6) . . ?
C63 C64 Fe1 68.6(6) . . ?
C66 C65 C69 108.3(11) . . ?
C66 C65 Fe1 71.1(7) . . ?
C69 C65 Fe1 69.4(6) . . ?
C65 C66 C67 109.7(11) . . ?
C65 C66 Fe1 69.1(6) . . ?
C67 C66 Fe1 70.8(7) . . ?
C66 C67 C68 108.1(10) . . ?
C66 C67 Fe1 69.5(7) . . ?
C68 C67 Fe1 68.8(6) . . ?
C67 C68 C69 108.8(10) . . ?
C67 C68 Fe1 70.6(7) . . ?
C69 C68 Fe1 69.4(6) . . ?
C68 C69 C65 105.1(10) . . ?
C68 C69 Fe1 69.5(6) . . ?
C65 C69 Fe1 68.1(6) . . ?
N70 C71 C72 179.5(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C2 1.935(7) . ?
Se1 C16 1.935(7) . ?
Se1 Mn1 2.4717(14) . ?
Se2 C46 1.921(7) . ?
Se2 C32 1.934(7) . ?
Se2 Mn1 2.4848(14) . ?
Mn1 O3 1.841(5) . ?
Mn1 O1 1.848(5) . ?
Mn1 O2 1.866(5) . ?
Mn1 O4 1.876(5) . ?
O1 C1 1.343(8) . ?
O2 C15 1.321(9) . ?
O3 C31 1.342(8) . ?
O4 C45 1.332(8) . ?
C1 C2 1.405(10) . ?
C1 C6 1.417(10) . ?
C2 C3 1.378(10) . ?
C3 C4 1.386(10) . ?
C4 C5 1.389(11) . ?
C4 C11 1.540(10) . ?
C5 C6 1.391(10) . ?
C6 C7 1.534(11) . ?
C7 C10 1.546(11) . ?
C7 C8 1.543(10) . ?
C7 C9 1.547(11) . ?
C11 C12 1.538(12) . ?
C11 C13 1.546(12) . ?
C11 C14 1.551(11) . ?
C15 C16 1.401(10) . ?
C15 C20 1.425(10) . ?
C16 C17 1.388(10) . ?
C17 C18 1.383(11) . ?
C18 C19 1.405(10) . ?
C18 C25 1.525(11) . ?
C19 C20 1.379(11) . ?
C20 C21 1.522(11) . ?
C21 C23 1.531(12) . ?
C21 C22 1.539(12) . ?
C21 C24 1.560(12) . ?
C25 C26 1.515(10) . ?
C25 C28 1.511(11) . ?
C25 C27 1.548(11) . ?
C31 C32 1.399(10) . ?
C31 C36 1.411(10) . ?
C32 C33 1.387(9) . ?
C33 C34 1.401(10) . ?
C34 C35 1.416(10) . ?
C34 C41 1.537(10) . ?
C35 C36 1.364(10) . ?
C36 C37 1.538(10) . ?
C37 C39 1.539(10) . ?
C37 C38 1.536(11) . ?
C37 C40 1.536(10) . ?
C41 C42 1.506(10) . ?
C41 C43 1.527(10) . ?
C41 C44 1.559(11) . ?
C45 C46 1.401(10) . ?
C45 C50 1.409(10) . ?
C46 C47 1.369(10) . ?
C47 C48 1.386(10) . ?
C48 C49 1.396(10) . ?
C48 C55 1.541(10) . ?
C49 C50 1.398(10) . ?
C50 C51 1.548(10) . ?
C51 C54 1.531(10) . ?
C51 C52 1.533(11) . ?
C51 C53 1.539(10) . ?
C55 C58 1.522(11) . ?
C55 C56 1.526(10) . ?
C55 C57 1.546(10) . ?
Fe1 C62 2.015(12) . ?
Fe1 C61 2.013(12) . ?
Fe1 C65 2.027(10) . ?
Fe1 C60 2.039(11) . ?
Fe1 C63 2.045(11) . ?
Fe1 C68 2.047(11) . ?
Fe1 C69 2.045(10) . ?
Fe1 C66 2.053(10) . ?
Fe1 C64 2.063(11) . ?
Fe1 C67 2.071(12) . ?
C60 C61 1.384(15) . ?
C60 C64 1.43(2) . ?
C61 C62 1.41(2) . ?
C62 C63 1.44(2) . ?
C63 C64 1.45(2) . ?
C65 C66 1.390(14) . ?
C65 C69 1.479(14) . ?
C66 C67 1.399(15) . ?
C67 C68 1.430(14) . ?
C68 C69 1.436(13) . ?
N70 C71 1.124(14) . ?
C71 C72 1.42(2) . ?
