# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1957909'
loop_
_audit_author_name
_audit_author_address
'Shao-Liang Zhang'
;Liaocheng University
China
;
_audit_update_record             
;
2020-01-01 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            complex1
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C38 H30 Cl F3 Mn2 N4 O10 Se'
_chemical_formula_sum            'C38 H30 Cl F3 Mn2 N4 O10 Se'
_chemical_formula_weight         983.95

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0981(9)
_cell_length_b                   14.1193(12)
_cell_length_c                   14.3189(12)
_cell_angle_alpha                103.946(2)
_cell_angle_beta                 93.8380(10)
_cell_angle_gamma                102.070(2)
_cell_volume                     1922.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3769
_cell_measurement_theta_min      2.6945
_cell_measurement_theta_max      27.266

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.752
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_T_max  0.7791
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 'CCD area detector'
_diffrn_reflns_number            9784
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             6658
_reflns_number_gt                4751
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6658
_refine_ls_number_parameters     548
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_restrained_S_all      0.839
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Se1 Se 0.87710(4) 0.15889(3) 0.28448(3) 0.03736(14) Uani 1 1 d . . . . .
Mn1 Mn 0.89791(6) 0.37862(4) 0.45149(5) 0.03836(17) Uani 1 1 d . . . . .
Mn2 Mn 0.61423(6) 0.09409(4) 0.08314(4) 0.03520(17) Uani 1 1 d . . . . .
Cl1' Cl 0.4934(11) 0.6493(7) 0.2268(7) 0.0726(15) Uani 0.441(6) 1 d . . P A 2
Cl1 Cl 0.4746(8) 0.6160(5) 0.1943(6) 0.0726(15) Uani 0.559(6) 1 d . U P A 1
F1 F 0.8352(3) -0.0291(2) 0.5602(2) 0.0884(10) Uani 1 1 d . . . . .
F2 F 0.5708(3) -0.1224(2) 0.4982(2) 0.0834(10) Uani 1 1 d . . . . .
F3 F 0.4419(3) -0.0893(3) 0.3441(3) 0.0927(10) Uani 1 1 d . U . . .
O1 O 0.8148(3) 0.26018(19) 0.3276(2) 0.0461(7) Uani 1 1 d . . . . .
O2 O 0.7977(3) 0.1114(2) 0.17128(19) 0.0451(7) Uani 1 1 d . . . . .
O3 O 1.0242(3) 0.3214(2) 0.5076(2) 0.0451(7) Uani 1 1 d . . . . .
O4 O 1.0284(3) 0.4578(2) 0.3951(2) 0.0458(7) Uani 1 1 d . . . . .
O5 O 0.5887(2) -0.04811(18) 0.04803(19) 0.0371(6) Uani 1 1 d . . . . .
O6 O 0.4882(3) 0.09391(18) 0.17338(18) 0.0363(6) Uani 1 1 d . . . . .
O7' O 0.371(5) 0.648(2) 0.178(4) 0.127(6) Uani 0.441(6) 1 d . . P A 2
O8' O 0.570(3) 0.637(4) 0.168(4) 0.143(3) Uani 0.441(6) 1 d . . P A 2
O9' O 0.456(6) 0.579(6) 0.271(5) 0.135(8) Uani 0.441(6) 1 d . . P A 2
O10' O 0.5501(15) 0.7364(10) 0.2943(13) 0.174(4) Uani 0.441(6) 1 d . . P A 2
O7 O 0.383(4) 0.6848(17) 0.198(3) 0.127(6) Uani 0.559(6) 1 d . U P A 1
O8 O 0.610(2) 0.648(3) 0.159(3) 0.143(3) Uani 0.559(6) 1 d . . P A 1
O9 O 0.493(5) 0.591(4) 0.287(4) 0.135(8) Uani 0.559(6) 1 d . U P A 1
O10 O 0.4132(12) 0.5248(8) 0.1270(11) 0.174(4) Uani 0.559(6) 1 d . U P A 1
N1 N 0.7542(3) 0.3273(3) 0.5264(3) 0.0449(8) Uani 1 1 d . . . . .
N2 N 0.7587(3) 0.4476(2) 0.4134(3) 0.0423(8) Uani 1 1 d . . . . .
N3 N 0.7241(3) 0.1022(2) -0.0259(2) 0.0393(8) Uani 1 1 d . . . . .
N4 N 0.6202(3) 0.2366(2) 0.0873(2) 0.0406(8) Uani 1 1 d . . . . .
C1 C 0.7780(4) 0.0651(3) 0.3512(3) 0.0410(9) Uani 1 1 d . . . . .
C2 C 0.8443(5) 0.0514(3) 0.4319(3) 0.0494(11) Uani 1 1 d . . . . .
H2 H 0.9353 0.0837 0.4532 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7723(5) -0.0115(3) 0.4808(3) 0.0535(12) Uani 1 1 d . . . . .
C4 C 0.6391(5) -0.0597(3) 0.4504(4) 0.0577(12) Uani 1 1 d . . . . .
C5 C 0.5773(5) -0.0446(4) 0.3699(4) 0.0651(14) Uani 1 1 d . U . . .
C6 C 0.6432(5) 0.0166(4) 0.3196(4) 0.0615(13) Uani 1 1 d . . . . .
H6 H 0.5985 0.0257 0.2647 0.074 Uiso 1 1 calc R U . . .
C7 C 1.0149(4) 0.2783(3) 0.5809(3) 0.0423(10) Uani 1 1 d . . . . .
C8 C 1.1285(5) 0.2487(3) 0.6142(3) 0.0527(11) Uani 1 1 d . . . . .
H8 H 1.2079 0.2594 0.5850 0.063 Uiso 1 1 calc R U . . .
C9 C 1.1246(6) 0.2034(4) 0.6903(4) 0.0628(13) Uani 1 1 d . . . . .
H9 H 1.2019 0.1856 0.7129 0.075 Uiso 1 1 calc R U . . .
C10 C 1.0048(6) 0.1847(4) 0.7330(4) 0.0733(15) Uani 1 1 d . . . . .
H10 H 1.0021 0.1538 0.7836 0.088 Uiso 1 1 calc R U . . .
C11 C 0.8925(6) 0.2114(4) 0.7007(4) 0.0685(14) Uani 1 1 d . . . . .
H11 H 0.8130 0.1979 0.7292 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8928(4) 0.2592(3) 0.6249(3) 0.0491(11) Uani 1 1 d . . . . .
C13 C 0.7689(4) 0.2834(3) 0.5939(3) 0.0522(11) Uani 1 1 d . . . . .
H13 H 0.6933 0.2660 0.6252 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6193(4) 0.3413(4) 0.4941(4) 0.0606(13) Uani 1 1 d . . . . .
H14A H 0.5604 0.3397 0.5448 0.073 Uiso 1 1 calc R U . . .
H14B H 0.5762 0.2884 0.4368 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6427(4) 0.4415(4) 0.4715(3) 0.0565(12) Uani 1 1 d . . . . .
H15A H 0.5617 0.4475 0.4350 0.068 Uiso 1 1 calc R U . . .
H15B H 0.6641 0.4952 0.5309 0.068 Uiso 1 1 calc R U . . .
C16 C 0.7601(4) 0.4864(3) 0.3415(3) 0.0482(11) Uani 1 1 d . . . . .
H16 H 0.6859 0.5120 0.3270 0.058 Uiso 1 1 calc R U . . .
C17 C 0.8689(4) 0.4933(3) 0.2815(3) 0.0438(10) Uani 1 1 d . . . . .
C18 C 0.8479(5) 0.5216(3) 0.1951(4) 0.0591(13) Uani 1 1 d . . . . .
H18 H 0.7646 0.5353 0.1784 0.071 Uiso 1 1 calc R U . . .
C19 C 0.9476(6) 0.5296(4) 0.1348(4) 0.0671(14) Uani 1 1 d . . . . .
H19 H 0.9317 0.5471 0.0771 0.081 Uiso 1 1 calc R U . . .
C20 C 1.0725(6) 0.5111(4) 0.1613(4) 0.0653(14) Uani 1 1 d . . . . .
H20 H 1.1401 0.5151 0.1204 0.078 Uiso 1 1 calc R U . . .
C21 C 1.0981(5) 0.4870(3) 0.2476(4) 0.0569(12) Uani 1 1 d . . . . .
H21 H 1.1836 0.4770 0.2649 0.068 Uiso 1 1 calc R U . . .
C22 C 0.9972(4) 0.4772(3) 0.3097(3) 0.0430(10) Uani 1 1 d . . . . .
C23 C 0.6920(4) -0.0920(3) 0.0220(3) 0.0388(9) Uani 1 1 d . . . . .
C24 C 0.6974(5) -0.1807(3) 0.0473(3) 0.0521(11) Uani 1 1 d . . . . .
H24 H 0.6357 -0.2049 0.0863 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7943(5) -0.2329(4) 0.0145(4) 0.0667(14) Uani 1 1 d . . . . .
H25 H 0.7962 -0.2923 0.0312 0.080 Uiso 1 1 calc R U . . .
C26 C 0.8883(5) -0.1982(4) -0.0426(4) 0.0698(15) Uani 1 1 d . . . . .
H26 H 0.9526 -0.2341 -0.0645 0.084 Uiso 1 1 calc R U . . .
C27 C 0.8855(4) -0.1097(4) -0.0665(3) 0.0562(12) Uani 1 1 d . . . . .
H27 H 0.9483 -0.0864 -0.1052 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7904(4) -0.0545(3) -0.0337(3) 0.0414(10) Uani 1 1 d . . . . .
C29 C 0.7907(4) 0.0367(3) -0.0623(3) 0.0439(10) Uani 1 1 d . . . . .
H29 H 0.8432 0.0492 -0.1109 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7233(5) 0.1926(3) -0.0608(3) 0.0541(12) Uani 1 1 d . . . . .
H30A H 0.6441 0.1804 -0.1082 0.065 Uiso 1 1 calc R U . . .
H30B H 0.8048 0.2103 -0.0910 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7185(5) 0.2765(3) 0.0269(4) 0.0563(12) Uani 1 1 d . . . . .
H31A H 0.8082 0.3026 0.0640 0.068 Uiso 1 1 calc R U . . .
H31B H 0.6908 0.3308 0.0062 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5451(4) 0.2905(3) 0.1347(3) 0.0433(10) Uani 1 1 d . . . . .
H32 H 0.5514 0.3541 0.1252 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4529(4) 0.2614(3) 0.2005(3) 0.0413(9) Uani 1 1 d . . . . .
C34 C 0.3796(5) 0.3299(3) 0.2476(4) 0.0550(12) Uani 1 1 d . . . . .
H34 H 0.3906 0.3922 0.2344 0.066 Uiso 1 1 calc R U . . .
C35 C 0.2919(5) 0.3066(4) 0.3129(3) 0.0579(12) Uani 1 1 d . . . . .
H35 H 0.2442 0.3526 0.3431 0.070 Uiso 1 1 calc R U . . .
C36 C 0.2757(4) 0.2138(4) 0.3328(3) 0.0515(11) Uani 1 1 d . . . . .
H36 H 0.2182 0.1980 0.3777 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3441(4) 0.1447(3) 0.2866(3) 0.0428(10) Uani 1 1 d . . . . .
H37 H 0.3317 0.0827 0.3008 0.051 Uiso 1 1 calc R U . . .
C38 C 0.4311(4) 0.1656(3) 0.2194(3) 0.0351(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.672(3) . ?
Se1 O1 1.681(3) . ?
Se1 C1 1.962(4) . ?
Mn1 O3 1.879(3) . ?
Mn1 O4 1.898(3) . ?
Mn1 N1 1.981(3) . ?
Mn1 N2 1.987(3) . ?
Mn1 O1 2.105(3) . ?
Mn2 O6 1.873(3) . ?
Mn2 O5 1.905(2) . ?
Mn2 N4 1.987(3) . ?
Mn2 N3 1.987(3) . ?
Mn2 O2 2.106(3) . ?
Cl1' O8' 1.19(3) . ?
Cl1' O9' 1.31(8) . ?
Cl1' O10' 1.354(16) . ?
Cl1' O7' 1.37(5) . ?
Cl1 O10 1.400(14) . ?
Cl1 O7 1.47(3) . ?
Cl1 O9 1.47(6) . ?
Cl1 O8 1.510(14) . ?
F1 C3 1.366(5) . ?
F2 C4 1.351(5) . ?
F3 C5 1.364(5) . ?
O3 C7 1.334(5) . ?
O4 C22 1.347(5) . ?
O5 C23 1.350(4) . ?
O6 C38 1.328(4) . ?
N1 C13 1.283(5) . ?
N1 C14 1.478(5) . ?
N2 C16 1.276(5) . ?
N2 C15 1.481(5) . ?
N3 C29 1.287(5) . ?
N3 C30 1.480(5) . ?
N4 C32 1.294(5) . ?
N4 C31 1.472(5) . ?
C1 C2 1.370(6) . ?
C1 C6 1.380(6) . ?
C2 C3 1.380(6) . ?
C3 C4 1.362(6) . ?
C4 C5 1.358(7) . ?
C5 C6 1.353(6) . ?
C7 C8 1.393(6) . ?
C7 C12 1.427(6) . ?
C8 C9 1.390(7) . ?
C9 C10 1.397(7) . ?
C10 C11 1.355(7) . ?
C11 C12 1.408(6) . ?
C12 C13 1.434(6) . ?
C14 C15 1.501(6) . ?
C16 C17 1.442(6) . ?
C17 C18 1.405(6) . ?
C17 C22 1.411(6) . ?
C18 C19 1.375(7) . ?
C19 C20 1.387(7) . ?
C20 C21 1.381(7) . ?
C21 C22 1.403(6) . ?
C23 C24 1.396(6) . ?
C23 C28 1.412(6) . ?
C24 C25 1.385(6) . ?
C25 C26 1.382(7) . ?
C26 C27 1.378(7) . ?
C27 C28 1.396(6) . ?
C28 C29 1.442(6) . ?
C30 C31 1.516(6) . ?
C32 C33 1.438(6) . ?
C33 C34 1.411(6) . ?
C33 C38 1.419(5) . ?
C34 C35 1.379(6) . ?
C35 C36 1.387(6) . ?
C36 C37 1.377(6) . ?
C37 C38 1.389(5) . ?

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
O2 Se1 O1 104.03(14) . . ?
O2 Se1 C1 101.27(15) . . ?
O1 Se1 C1 100.47(15) . . ?
O3 Mn1 O4 95.20(12) . . ?
O3 Mn1 N1 91.82(14) . . ?
O4 Mn1 N1 166.36(14) . . ?
O3 Mn1 N2 170.97(14) . . ?
O4 Mn1 N2 89.31(13) . . ?
N1 Mn1 N2 82.23(15) . . ?
O3 Mn1 O1 99.68(12) . . ?
O4 Mn1 O1 98.97(12) . . ?
N1 Mn1 O1 91.33(13) . . ?
N2 Mn1 O1 87.29(12) . . ?
O6 Mn2 O5 93.96(11) . . ?
O6 Mn2 N4 91.48(13) . . ?
O5 Mn2 N4 166.19(13) . . ?
O6 Mn2 N3 169.91(12) . . ?
O5 Mn2 N3 89.87(12) . . ?
N4 Mn2 N3 82.80(14) . . ?
O6 Mn2 O2 101.55(11) . . ?
O5 Mn2 O2 91.24(11) . . ?
N4 Mn2 O2 100.09(12) . . ?
N3 Mn2 O2 87.68(12) . . ?
O8' Cl1' O9' 118(4) . . ?
O8' Cl1' O10' 108(3) . . ?
O9' Cl1' O10' 109(3) . . ?
O8' Cl1' O7' 107(3) . . ?
O9' Cl1' O7' 101(3) . . ?
O10' Cl1' O7' 114.3(17) . . ?
O10 Cl1 O7 109.1(15) . . ?
O10 Cl1 O9 105(2) . . ?
O7 Cl1 O9 111(3) . . ?
O10 Cl1 O8 103.6(17) . . ?
O7 Cl1 O8 116(2) . . ?
O9 Cl1 O8 111(2) . . ?
Se1 O1 Mn1 126.57(15) . . ?
Se1 O2 Mn2 143.34(16) . . ?
C7 O3 Mn1 129.6(3) . . ?
C22 O4 Mn1 121.9(2) . . ?
C23 O5 Mn2 121.4(2) . . ?
C38 O6 Mn2 131.3(2) . . ?
C13 N1 C14 121.0(4) . . ?
C13 N1 Mn1 126.6(3) . . ?
C14 N1 Mn1 112.3(3) . . ?
C16 N2 C15 121.8(4) . . ?
C16 N2 Mn1 124.9(3) . . ?
C15 N2 Mn1 113.1(3) . . ?
C29 N3 C30 122.9(4) . . ?
C29 N3 Mn2 124.0(3) . . ?
C30 N3 Mn2 113.1(3) . . ?
C32 N4 C31 121.7(3) . . ?
C32 N4 Mn2 125.6(3) . . ?
C31 N4 Mn2 112.7(3) . . ?
C2 C1 C6 120.7(4) . . ?
C2 C1 Se1 118.5(3) . . ?
C6 C1 Se1 120.8(3) . . ?
C1 C2 C3 118.2(4) . . ?
C4 C3 F1 118.1(4) . . ?
C4 C3 C2 121.7(4) . . ?
F1 C3 C2 120.1(4) . . ?
F2 C4 C5 120.7(4) . . ?
F2 C4 C3 120.9(4) . . ?
C5 C4 C3 118.3(4) . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 F3 117.2(4) . . ?
C6 C5 F3 120.5(4) . . ?
C5 C6 C1 118.9(4) . . ?
O3 C7 C8 118.3(4) . . ?
O3 C7 C12 122.8(4) . . ?
C8 C7 C12 118.9(4) . . ?
C9 C8 C7 120.8(5) . . ?
C8 C9 C10 120.1(5) . . ?
C11 C10 C9 119.9(5) . . ?
C10 C11 C12 121.8(5) . . ?
C11 C12 C7 118.5(4) . . ?
C11 C12 C13 118.2(4) . . ?
C7 C12 C13 123.3(4) . . ?
N1 C13 C12 125.2(4) . . ?
N1 C14 C15 107.1(3) . . ?
N2 C15 C14 106.8(4) . . ?
N2 C16 C17 124.5(4) . . ?
C18 C17 C22 119.6(4) . . ?
C18 C17 C16 118.7(4) . . ?
C22 C17 C16 121.7(4) . . ?
C19 C18 C17 121.5(5) . . ?
C18 C19 C20 118.8(5) . . ?
C21 C20 C19 121.0(5) . . ?
C20 C21 C22 121.1(5) . . ?
O4 C22 C21 119.1(4) . . ?
O4 C22 C17 122.9(4) . . ?
C21 C22 C17 117.9(4) . . ?
O5 C23 C24 118.4(4) . . ?
O5 C23 C28 122.7(3) . . ?
C24 C23 C28 118.9(4) . . ?
C25 C24 C23 120.1(5) . . ?
C26 C25 C24 121.2(5) . . ?
C27 C26 C25 119.1(5) . . ?
C26 C27 C28 121.3(5) . . ?
C27 C28 C23 119.3(4) . . ?
C27 C28 C29 118.9(4) . . ?
C23 C28 C29 121.8(4) . . ?
N3 C29 C28 125.1(4) . . ?
N3 C30 C31 107.0(3) . . ?
N4 C31 C30 108.7(3) . . ?
N4 C32 C33 126.2(4) . . ?
C34 C33 C38 118.2(4) . . ?
C34 C33 C32 119.2(4) . . ?
C38 C33 C32 122.6(4) . . ?
C35 C34 C33 121.6(4) . . ?
C34 C35 C36 119.2(4) . . ?
C37 C36 C35 120.5(4) . . ?
C36 C37 C38 121.4(4) . . ?
O6 C38 C37 118.5(3) . . ?
O6 C38 C33 122.5(3) . . ?
C37 C38 C33 119.0(4) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Se1 O1 Mn1 -164.00(17) . . . . ?
C1 Se1 O1 Mn1 91.5(2) . . . . ?
O1 Se1 O2 Mn2 -31.8(3) . . . . ?
C1 Se1 O2 Mn2 72.1(3) . . . . ?
O4 Mn1 O3 C7 159.3(3) . . . . ?
N1 Mn1 O3 C7 -9.0(3) . . . . ?
O1 Mn1 O3 C7 -100.6(3) . . . . ?
O3 Mn1 O4 C22 146.2(3) . . . . ?
N1 Mn1 O4 C22 -93.1(6) . . . . ?
N2 Mn1 O4 C22 -41.6(3) . . . . ?
O1 Mn1 O4 C22 45.5(3) . . . . ?
O5 Mn2 O6 C38 -167.8(3) . . . . ?
N4 Mn2 O6 C38 -0.5(3) . . . . ?
N3 Mn2 O6 C38 -55.7(8) . . . . ?
O2 Mn2 O6 C38 100.1(3) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
Se1 C1 C2 C3 177.4(3) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 F1 178.4(4) . . . . ?
F1 C3 C4 F2 0.7(7) . . . . ?
C2 C3 C4 F2 178.9(4) . . . . ?
F1 C3 C4 C5 -178.1(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
F2 C4 C5 C6 -179.1(5) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
F2 C4 C5 F3 4.7(8) . . . . ?
C3 C4 C5 F3 -176.5(5) . . . . ?
C4 C5 C6 C1 0.1(9) . . . . ?
F3 C5 C6 C1 176.2(5) . . . . ?
C2 C1 C6 C5 0.2(8) . . . . ?
Se1 C1 C6 C5 -177.6(4) . . . . ?
Mn1 O3 C7 C8 -174.9(3) . . . . ?
Mn1 O3 C7 C12 6.7(6) . . . . ?
O3 C7 C8 C9 -180.0(4) . . . . ?
C12 C7 C8 C9 -1.5(6) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C9 C10 C11 C12 -0.7(8) . . . . ?
C10 C11 C12 C7 0.8(7) . . . . ?
C10 C11 C12 C13 178.9(5) . . . . ?
O3 C7 C12 C11 178.7(4) . . . . ?
C8 C7 C12 C11 0.3(6) . . . . ?
O3 C7 C12 C13 0.7(6) . . . . ?
C8 C7 C12 C13 -177.7(4) . . . . ?
C14 N1 C13 C12 174.8(4) . . . . ?
Mn1 N1 C13 C12 -3.0(7) . . . . ?
C11 C12 C13 N1 179.6(4) . . . . ?
C7 C12 C13 N1 -2.3(7) . . . . ?
C13 N1 C14 C15 143.2(4) . . . . ?
Mn1 N1 C14 C15 -38.7(4) . . . . ?
C16 N2 C15 C14 140.2(4) . . . . ?
Mn1 N2 C15 C14 -34.4(4) . . . . ?
N1 C14 C15 N2 45.8(5) . . . . ?
C15 N2 C16 C17 -179.1(4) . . . . ?
Mn1 N2 C16 C17 -5.2(6) . . . . ?
N2 C16 C17 C18 169.1(4) . . . . ?
N2 C16 C17 C22 -14.1(6) . . . . ?
C22 C17 C18 C19 3.1(6) . . . . ?
C16 C17 C18 C19 180.0(4) . . . . ?
C17 C18 C19 C20 -1.4(7) . . . . ?
C18 C19 C20 C21 -1.2(8) . . . . ?
C19 C20 C21 C22 2.1(7) . . . . ?
Mn1 O4 C22 C21 -146.9(3) . . . . ?
Mn1 O4 C22 C17 36.5(5) . . . . ?
C20 C21 C22 O4 -177.1(4) . . . . ?
C20 C21 C22 C17 -0.3(6) . . . . ?
C18 C17 C22 O4 174.5(4) . . . . ?
C16 C17 C22 O4 -2.3(6) . . . . ?
C18 C17 C22 C21 -2.2(6) . . . . ?
C16 C17 C22 C21 -179.0(4) . . . . ?
Mn2 O5 C23 C24 145.6(3) . . . . ?
Mn2 O5 C23 C28 -37.7(5) . . . . ?
O5 C23 C24 C25 174.2(4) . . . . ?
C28 C23 C24 C25 -2.7(6) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C25 C26 C27 C28 0.4(7) . . . . ?
C26 C27 C28 C23 -2.3(6) . . . . ?
C26 C27 C28 C29 -179.0(4) . . . . ?
O5 C23 C28 C27 -173.3(4) . . . . ?
C24 C23 C28 C27 3.5(6) . . . . ?
O5 C23 C28 C29 3.3(6) . . . . ?
C24 C23 C28 C29 -180.0(4) . . . . ?
C30 N3 C29 C28 -177.3(4) . . . . ?
Mn2 N3 C29 C28 3.5(5) . . . . ?
C27 C28 C29 N3 -168.6(4) . . . . ?
C23 C28 C29 N3 14.8(6) . . . . ?
C29 N3 C30 C31 -144.8(4) . . . . ?
Mn2 N3 C30 C31 34.5(4) . . . . ?
C32 N4 C31 C30 -145.1(4) . . . . ?
Mn2 N4 C31 C30 33.2(4) . . . . ?
N3 C30 C31 N4 -42.7(5) . . . . ?
C31 N4 C32 C33 -175.6(4) . . . . ?
Mn2 N4 C32 C33 6.4(6) . . . . ?
N4 C32 C33 C34 179.1(4) . . . . ?
N4 C32 C33 C38 -1.7(6) . . . . ?
C38 C33 C34 C35 2.0(6) . . . . ?
C32 C33 C34 C35 -178.7(4) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C34 C35 C36 C37 -1.3(7) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
Mn2 O6 C38 C37 -177.2(3) . . . . ?
Mn2 O6 C38 C33 4.5(5) . . . . ?
C36 C37 C38 O6 -176.3(4) . . . . ?
C36 C37 C38 C33 2.0(6) . . . . ?
C34 C33 C38 O6 175.2(4) . . . . ?
C32 C33 C38 O6 -4.0(6) . . . . ?
C34 C33 C38 C37 -3.1(5) . . . . ?
C32 C33 C38 C37 177.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30A O7 0.97 2.59 3.19(4) 119.8 2_665
C24 H24 O8 0.93 2.51 3.22(3) 132.4 1_545
C16 H16 O9 0.93 2.53 3.46(5) 176.7 .
C14 H14A O9 0.97 2.51 3.39(6) 151.0 2_666
C6 H6 O6 0.93 2.18 3.067(5) 160.0 .
C2 H2 F1 0.93 2.60 3.314(6) 134.4 2_756
C2 H2 F1 0.93 2.60 3.314(6) 134.4 2_756
C6 H6 O6 0.93 2.18 3.067(5) 160.0 .
C13 H13 O7 0.93 2.66 3.42(4) 138.3 2_666
C14 H14A O9 0.97 2.51 3.39(6) 151.0 2_666
C16 H16 O9 0.93 2.53 3.46(5) 176.7 .
C24 H24 O8 0.93 2.51 3.22(3) 132.4 1_545
C30 H30A O7 0.97 2.59 3.19(4) 119.8 2_665
C2 H2 F1 0.93 2.60 3.314(6) 134.4 2_756
C6 H6 O6 0.93 2.18 3.067(5) 160.0 .
C13 H13 O7 0.93 2.66 3.42(4) 138.3 2_666
C14 H14A O9' 0.97 2.64 3.47(7) 143.4 2_666
C14 H14A O9 0.97 2.51 3.39(6) 151.0 2_666
C16 H16 O9 0.93 2.53 3.46(5) 176.7 .
C24 H24 O8 0.93 2.51 3.22(3) 132.4 1_545
C30 H30A O7 0.97 2.59 3.19(4) 119.8 2_665

_refine_diff_density_max         0.817
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1957910'
loop_
_audit_author_name
_audit_author_address
'Shao-Liang Zhang'
;Liaocheng University
China
;
_audit_update_record             
;
2020-01-01 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            complex2
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C51 H38 F6 Mn2 N4 O10 Se2'
_chemical_formula_sum            'C51 H38 F6 Mn2 N4 O10 Se2'
_chemical_formula_weight         1248.65

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3806(11)
_cell_length_b                   15.7250(13)
_cell_length_c                   25.915(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.002(2)
_cell_angle_gamma                90
_cell_volume                     4996.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2504
_cell_measurement_theta_min      2.4915
_cell_measurement_theta_max      19.901

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.048
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_T_max  0.8371
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 'CCD area detector'
_diffrn_reflns_number            8811
_diffrn_reflns_av_unetI/netI     0.1628
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_full        25.042
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8811
_reflns_number_gt                3894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1059P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8811
_refine_ls_number_parameters     677
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.2411
_refine_ls_wR_factor_gt          0.2136
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Se1 Se 0.13165(9) 0.38217(7) 0.70660(4) 0.0416(3) Uani 1 1 d . . . . .
Se2 Se 0.65022(9) 0.38285(7) 0.78936(4) 0.0410(3) Uani 1 1 d . . . . .
Mn1 Mn 0.38960(15) 0.32156(11) 0.74688(6) 0.0429(5) Uani 1 1 d . . . . .
Mn2 Mn 0.88723(15) 0.33130(11) 0.74479(7) 0.0453(5) Uani 1 1 d . . . . .
F1 F -0.0247(7) 0.5688(5) 0.5442(3) 0.095(3) Uani 1 1 d . . . . .
F2 F 0.1638(8) 0.5675(5) 0.5050(3) 0.099(3) Uani 1 1 d . . . . .
F3 F 0.3371(7) 0.4813(5) 0.5535(3) 0.097(3) Uani 1 1 d . . . . .
F4 F 0.5810(8) 0.5482(6) 0.9576(3) 0.121(4) Uani 1 1 d . . . . .
F5 F 0.7941(7) 0.5432(6) 0.9994(3) 0.105(3) Uani 1 1 d . . . . .
F6 F 0.9385(7) 0.4663(6) 0.9486(3) 0.099(3) Uani 1 1 d . . . . .
O1 O 0.0101(6) 0.3371(5) 0.6905(3) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.2271(6) 0.3070(4) 0.7014(3) 0.046(2) Uani 1 1 d . . . . .
O3 O 0.5398(6) 0.3293(4) 0.8016(3) 0.0448(19) Uani 1 1 d . . . . .
O4 O 0.7527(6) 0.3137(5) 0.7908(3) 0.051(2) Uani 1 1 d . . . . .
O5 O 0.3649(6) 0.4383(5) 0.7533(2) 0.046(2) Uani 1 1 d . . . . .
O6 O 0.4580(7) 0.3345(5) 0.6866(3) 0.059(2) Uani 1 1 d . . . . .
O7 O 0.8585(6) 0.4477(5) 0.7384(3) 0.055(2) Uani 1 1 d . . . . .
O8 O 0.9887(7) 0.3453(5) 0.8044(3) 0.066(2) Uani 1 1 d . . . . .
O9 O -0.1729(11) 0.2552(8) 0.5514(5) 0.121(4) Uani 1 1 d . . . . .
O10 O -0.1305(10) 0.2218(8) 0.4596(4) 0.117(4) Uani 1 1 d . U . . .
H10A H -0.1672 0.2295 0.4832 0.175 Uiso 1 1 calc R U . . .
N1 N 0.3219(8) 0.2933(6) 0.8092(4) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.4044(8) 0.1958(6) 0.7434(4) 0.055(3) Uani 1 1 d . . . . .
N3 N 0.7836(8) 0.3026(6) 0.6816(4) 0.049(3) Uani 1 1 d . . . . .
N4 N 0.9044(8) 0.2046(6) 0.7481(4) 0.055(3) Uani 1 1 d . . . . .
C1 C 0.1410(9) 0.4419(6) 0.6415(4) 0.045(3) Uani 1 1 d D . . . .
C2 C 0.0530(8) 0.4850(7) 0.6162(4) 0.049(3) Uani 1 1 d D . . . .
H2 H -0.0125 0.4848 0.6299 0.059 Uiso 1 1 calc R U . . .
C3 C 0.0605(10) 0.5282(8) 0.5709(5) 0.065(4) Uani 1 1 d D . . . .
C4 C 0.1569(11) 0.5254(8) 0.5500(4) 0.067(4) Uani 1 1 d D . . . .
C5 C 0.2444(9) 0.4833(8) 0.5747(5) 0.060(4) Uani 1 1 d D . . . .
C6 C 0.2391(8) 0.4418(7) 0.6215(4) 0.055(3) Uani 1 1 d D . . . .
H6 H 0.3000 0.4145 0.6390 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3494(9) 0.4798(7) 0.7972(5) 0.044(3) Uani 1 1 d . . . . .
C8 C 0.3579(9) 0.5673(8) 0.7997(5) 0.055(3) Uani 1 1 d . . . . .
H8 H 0.3740 0.5966 0.7706 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3434(11) 0.6135(8) 0.8438(6) 0.069(4) Uani 1 1 d . . . . .
H9 H 0.3495 0.6724 0.8439 0.083 Uiso 1 1 calc R U . . .
C10 C 0.3200(12) 0.5718(9) 0.8870(6) 0.077(4) Uani 1 1 d . . . . .
H10 H 0.3108 0.6024 0.9167 0.093 Uiso 1 1 calc R U . . .
C11 C 0.3099(11) 0.4852(9) 0.8868(5) 0.062(4) Uani 1 1 d . . . . .
H11 H 0.2957 0.4573 0.9168 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3209(9) 0.4378(7) 0.8416(4) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.3043(9) 0.3469(8) 0.8450(5) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.2795 0.3258 0.8747 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2987(11) 0.2033(7) 0.8144(5) 0.060(4) Uani 1 1 d . . . . .
H14A H 0.2277 0.1896 0.7954 0.073 Uiso 1 1 calc R U . . .
H14B H 0.2985 0.1887 0.8508 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3862(11) 0.1549(8) 0.7926(5) 0.063(4) Uani 1 1 d . . . . .
H15A H 0.4530 0.1555 0.8171 0.075 Uiso 1 1 calc R U . . .
H15B H 0.3640 0.0963 0.7863 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4283(10) 0.1534(8) 0.7039(5) 0.061(4) Uani 1 1 d . . . . .
H16 H 0.4305 0.0944 0.7065 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4519(10) 0.1907(10) 0.6560(5) 0.063(4) Uani 1 1 d . . . . .
C18 C 0.4655(13) 0.1335(10) 0.6133(6) 0.090(5) Uani 1 1 d . . . . .
H18 H 0.4596 0.0751 0.6178 0.108 Uiso 1 1 calc R U . . .
C19 C 0.4861(14) 0.1638(13) 0.5681(6) 0.103(6) Uani 1 1 d . . . . .
H19 H 0.4934 0.1266 0.5409 0.124 Uiso 1 1 calc R U . . .
C20 C 0.4968(14) 0.2484(12) 0.5611(7) 0.095(5) Uani 1 1 d . U . . .
H20 H 0.5121 0.2691 0.5293 0.114 Uiso 1 1 calc R U . . .
C21 C 0.4851(11) 0.3041(11) 0.6010(5) 0.076(4) Uani 1 1 d . . . . .
H21 H 0.4921 0.3621 0.5954 0.091 Uiso 1 1 calc R U . . .
C22 C 0.4634(9) 0.2767(10) 0.6488(5) 0.059(4) Uani 1 1 d . . . . .
C23 C 0.6940(9) 0.4346(6) 0.8574(3) 0.043(3) Uani 1 1 d D . . . .
C24 C 0.6186(8) 0.4757(8) 0.8833(4) 0.063(4) Uani 1 1 d D . . . .
H24 H 0.5459 0.4800 0.8686 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6545(10) 0.5104(8) 0.9321(5) 0.065(4) Uani 1 1 d D . . . .
C26 C 0.7587(11) 0.5064(8) 0.9533(4) 0.067(4) Uani 1 1 d D . . . .
C27 C 0.8358(8) 0.4665(8) 0.9265(5) 0.061(4) Uani 1 1 d D . . . .
C28 C 0.8024(9) 0.4326(7) 0.8785(4) 0.055(3) Uani 1 1 d D . . . .
H28 H 0.8532 0.4080 0.8599 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8162(10) 0.4888(7) 0.6939(5) 0.045(3) Uani 1 1 d . . . . .
C30 C 0.8202(11) 0.5776(8) 0.6923(5) 0.061(4) Uani 1 1 d . . . . .
H30 H 0.8504 0.6069 0.7220 0.074 Uiso 1 1 calc R U . . .
C31 C 0.7815(12) 0.6233(9) 0.6485(7) 0.079(4) Uani 1 1 d . . . . .
H31 H 0.7864 0.6823 0.6488 0.095 Uiso 1 1 calc R U . . .
C32 C 0.7341(12) 0.5804(11) 0.6031(6) 0.084(5) Uani 1 1 d . . . . .
H32 H 0.7090 0.6110 0.5730 0.101 Uiso 1 1 calc R U . . .
C33 C 0.7254(11) 0.4950(10) 0.6035(6) 0.075(4) Uani 1 1 d . . . . .
H33 H 0.6929 0.4670 0.5737 0.090 Uiso 1 1 calc R U . . .
C34 C 0.7644(9) 0.4474(7) 0.6479(4) 0.046(3) Uani 1 1 d . . . . .
C35 C 0.7480(10) 0.3572(8) 0.6459(5) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.7075 0.3357 0.6158 0.063 Uiso 1 1 calc R U . . .
C36 C 0.7564(10) 0.2128(7) 0.6772(5) 0.057(3) Uani 1 1 d . . . . .
H36A H 0.7355 0.1974 0.6409 0.069 Uiso 1 1 calc R U . . .
H36B H 0.6958 0.2002 0.6960 0.069 Uiso 1 1 calc R U . . .
C37 C 0.8567(11) 0.1631(8) 0.7001(5) 0.063(4) Uani 1 1 d . . . . .
H37A H 0.8366 0.1051 0.7073 0.076 Uiso 1 1 calc R U . . .
H37B H 0.9091 0.1616 0.6756 0.076 Uiso 1 1 calc R U . . .
C38 C 0.9479(10) 0.1646(8) 0.7883(5) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.9458 0.1055 0.7864 0.068 Uiso 1 1 calc R U . . .
C39 C 1.0003(11) 0.2004(9) 0.8367(5) 0.062(4) Uani 1 1 d . . . . .
C40 C 1.0361(13) 0.1449(10) 0.8785(6) 0.084(5) Uani 1 1 d . . . . .
H40 H 1.0270 0.0864 0.8744 0.101 Uiso 1 1 calc R U . . .
C41 C 1.0837(13) 0.1774(12) 0.9246(6) 0.088(5) Uani 1 1 d . . . . .
H41 H 1.1068 0.1403 0.9519 0.105 Uiso 1 1 calc R U . . .
C42 C 1.0991(11) 0.2633(12) 0.9324(6) 0.079(5) Uani 1 1 d . . . . .
H42 H 1.1310 0.2837 0.9646 0.095 Uiso 1 1 calc R U . . .
C43 C 1.0668(10) 0.3187(10) 0.8920(5) 0.070(4) Uani 1 1 d . . . . .
H43 H 1.0773 0.3768 0.8975 0.084 Uiso 1 1 calc R U . . .
C44 C 1.0185(10) 0.2901(10) 0.8429(5) 0.059(4) Uani 1 1 d . . . . .
C45 C -0.0247(9) 0.2331(9) 0.4778(5) 0.073(4) Uani 1 1 d D . . . .
C46 C 0.0507(14) 0.2223(9) 0.4440(4) 0.087(5) Uani 1 1 d D . . . .
H46 H 0.0279 0.2081 0.4094 0.104 Uiso 1 1 calc R U . . .
C47 C 0.1590(12) 0.2324(10) 0.4616(7) 0.092(5) Uani 1 1 d D . . . .
H47 H 0.2102 0.2239 0.4390 0.111 Uiso 1 1 calc R U . . .
C48 C 0.1933(10) 0.2551(10) 0.5128(7) 0.096(6) Uani 1 1 d D . . . .
H48 H 0.2672 0.2621 0.5245 0.115 Uiso 1 1 calc R U . . .
C49 C 0.1183(14) 0.2674(8) 0.5462(5) 0.082(5) Uani 1 1 d D . . . .
H49 H 0.1410 0.2839 0.5805 0.099 Uiso 1 1 calc R U . . .
C50 C 0.0084(13) 0.2551(8) 0.5289(5) 0.073(4) Uani 1 1 d D . . . .
C51 C -0.0727(17) 0.2650(9) 0.5649(6) 0.086(5) Uani 1 1 d . . . . .
H51 H -0.0482 0.2792 0.5994 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.663(7) . ?
Se1 O2 1.690(7) . ?
Se1 C1 1.949(9) . ?
Se2 O4 1.667(7) . ?
Se2 O3 1.674(7) . ?
Se2 C23 1.950(8) . ?
Mn1 O5 1.872(7) . ?
Mn1 O6 1.889(8) . ?
Mn1 N1 1.972(9) . ?
Mn1 N2 1.990(10) . ?
Mn1 O3 2.180(7) . ?
Mn1 O2 2.197(7) . ?
Mn2 O8 1.865(9) . ?
Mn2 O7 1.868(9) . ?
Mn2 N3 1.987(10) . ?
Mn2 N4 2.004(10) . ?
Mn2 O4 2.198(7) . ?
Mn2 O1 2.212(7) 1_655 ?
F1 C3 1.340(11) . ?
F2 C4 1.354(11) . ?
F3 C5 1.341(11) . ?
F4 C25 1.337(11) . ?
F5 C26 1.344(11) . ?
F6 C27 1.319(11) . ?
O1 Mn2 2.212(7) 1_455 ?
O5 C7 1.347(12) . ?
O6 C22 1.344(14) . ?
O7 C29 1.360(13) . ?
O8 C44 1.334(15) . ?
O9 C51 1.251(19) . ?
O10 C45 1.341(14) . ?
N1 C13 1.293(13) . ?
N1 C14 1.455(13) . ?
N2 C16 1.291(14) . ?
N2 C15 1.471(14) . ?
N3 C35 1.294(13) . ?
N3 C36 1.454(13) . ?
N4 C38 1.272(14) . ?
N4 C37 1.455(15) . ?
C1 C2 1.369(13) . ?
C1 C6 1.385(13) . ?
C2 C3 1.371(13) . ?
C3 C4 1.379(15) . ?
C4 C5 1.354(15) . ?
C5 C6 1.386(13) . ?
C7 C8 1.380(14) . ?
C7 C12 1.414(14) . ?
C8 C9 1.387(16) . ?
C9 C10 1.362(17) . ?
C10 C11 1.367(16) . ?
C11 C12 1.412(15) . ?
C12 C13 1.448(15) . ?
C14 C15 1.498(16) . ?
C16 C17 1.437(18) . ?
C17 C22 1.375(18) . ?
C17 C18 1.455(17) . ?
C18 C19 1.32(2) . ?
C19 C20 1.35(2) . ?
C20 C21 1.379(18) . ?
C21 C22 1.372(17) . ?
C23 C28 1.377(13) . ?
C23 C24 1.384(13) . ?
C24 C25 1.393(14) . ?
C25 C26 1.332(15) . ?
C26 C27 1.404(14) . ?
C27 C28 1.362(13) . ?
C29 C30 1.398(15) . ?
C29 C34 1.430(15) . ?
C30 C31 1.371(17) . ?
C31 C32 1.412(19) . ?
C32 C33 1.348(18) . ?
C33 C34 1.401(16) . ?
C34 C35 1.433(15) . ?
C36 C37 1.516(16) . ?
C38 C39 1.444(18) . ?
C39 C40 1.413(18) . ?
C39 C44 1.434(18) . ?
C40 C41 1.36(2) . ?
C41 C42 1.375(19) . ?
C42 C43 1.378(18) . ?
C43 C44 1.403(17) . ?
C45 C50 1.373(16) . ?
C45 C46 1.376(16) . ?
C46 C47 1.365(17) . ?
C47 C48 1.382(18) . ?
C48 C49 1.369(17) . ?
C49 C50 1.385(17) . ?
C50 C51 1.472(19) . ?

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
O1 Se1 O2 107.5(3) . . ?
O1 Se1 C1 98.6(4) . . ?
O2 Se1 C1 98.1(4) . . ?
O4 Se2 O3 107.8(3) . . ?
O4 Se2 C23 97.8(4) . . ?
O3 Se2 C23 99.7(4) . . ?
O5 Mn1 O6 93.8(3) . . ?
O5 Mn1 N1 93.1(3) . . ?
O6 Mn1 N1 173.1(4) . . ?
O5 Mn1 N2 174.8(4) . . ?
O6 Mn1 N2 90.9(4) . . ?
N1 Mn1 N2 82.3(4) . . ?
O5 Mn1 O3 91.3(3) . . ?
O6 Mn1 O3 95.3(3) . . ?
N1 Mn1 O3 84.3(3) . . ?
N2 Mn1 O3 90.5(3) . . ?
O5 Mn1 O2 90.1(3) . . ?
O6 Mn1 O2 92.8(3) . . ?
N1 Mn1 O2 87.4(3) . . ?
N2 Mn1 O2 87.4(3) . . ?
O3 Mn1 O2 171.6(3) . . ?
O8 Mn2 O7 93.2(4) . . ?
O8 Mn2 N3 173.6(4) . . ?
O7 Mn2 N3 93.2(4) . . ?
O8 Mn2 N4 91.5(4) . . ?
O7 Mn2 N4 174.8(4) . . ?
N3 Mn2 N4 82.1(4) . . ?
O8 Mn2 O4 92.2(3) . . ?
O7 Mn2 O4 91.3(3) . . ?
N3 Mn2 O4 88.2(3) . . ?
N4 Mn2 O4 86.3(3) . . ?
O8 Mn2 O1 94.5(3) . 1_655 ?
O7 Mn2 O1 92.4(3) . 1_655 ?
N3 Mn2 O1 84.7(3) . 1_655 ?
N4 Mn2 O1 89.4(3) . 1_655 ?
O4 Mn2 O1 172.1(3) . 1_655 ?
Se1 O1 Mn2 122.5(4) . 1_455 ?
Se1 O2 Mn1 118.9(4) . . ?
Se2 O3 Mn1 123.3(4) . . ?
Se2 O4 Mn2 122.5(4) . . ?
C7 O5 Mn1 126.5(6) . . ?
C22 O6 Mn1 127.1(8) . . ?
C29 O7 Mn2 126.0(7) . . ?
C44 O8 Mn2 128.8(9) . . ?
C13 N1 C14 120.9(10) . . ?
C13 N1 Mn1 125.0(8) . . ?
C14 N1 Mn1 114.0(7) . . ?
C16 N2 C15 122.8(11) . . ?
C16 N2 Mn1 125.5(9) . . ?
C15 N2 Mn1 111.7(8) . . ?
C35 N3 C36 122.5(11) . . ?
C35 N3 Mn2 123.8(8) . . ?
C36 N3 Mn2 113.7(8) . . ?
C38 N4 C37 123.6(11) . . ?
C38 N4 Mn2 123.9(10) . . ?
C37 N4 Mn2 112.4(8) . . ?
C2 C1 C6 120.2(8) . . ?
C2 C1 Se1 120.9(7) . . ?
C6 C1 Se1 118.9(8) . . ?
C1 C2 C3 120.7(8) . . ?
F1 C3 C2 122.5(11) . . ?
F1 C3 C4 118.3(10) . . ?
C2 C3 C4 119.1(8) . . ?
C5 C4 F2 120.3(11) . . ?
C5 C4 C3 120.6(8) . . ?
F2 C4 C3 119.1(11) . . ?
F3 C5 C4 119.5(10) . . ?
F3 C5 C6 119.7(10) . . ?
C4 C5 C6 120.8(9) . . ?
C1 C6 C5 118.5(8) . . ?
O5 C7 C8 120.3(10) . . ?
O5 C7 C12 122.7(10) . . ?
C8 C7 C12 116.9(11) . . ?
C7 C8 C9 122.9(12) . . ?
C10 C9 C8 119.4(13) . . ?
C9 C10 C11 120.5(13) . . ?
C10 C11 C12 120.6(12) . . ?
C11 C12 C7 119.5(11) . . ?
C11 C12 C13 116.1(11) . . ?
C7 C12 C13 124.4(11) . . ?
N1 C13 C12 124.1(11) . . ?
N1 C14 C15 107.2(10) . . ?
N2 C15 C14 108.1(10) . . ?
N2 C16 C17 124.8(12) . . ?
C22 C17 C16 123.8(12) . . ?
C22 C17 C18 118.6(14) . . ?
C16 C17 C18 117.6(14) . . ?
C19 C18 C17 120.6(16) . . ?
C18 C19 C20 120.5(16) . . ?
C19 C20 C21 120.2(17) . . ?
C22 C21 C20 122.1(16) . . ?
O6 C22 C21 118.7(14) . . ?
O6 C22 C17 123.3(12) . . ?
C21 C22 C17 118.0(13) . . ?
C28 C23 C24 120.2(8) . . ?
C28 C23 Se2 118.9(7) . . ?
C24 C23 Se2 120.8(8) . . ?
C23 C24 C25 118.2(9) . . ?
C26 C25 F4 120.4(11) . . ?
C26 C25 C24 121.6(9) . . ?
F4 C25 C24 118.0(11) . . ?
C25 C26 F5 121.5(11) . . ?
C25 C26 C27 120.2(9) . . ?
F5 C26 C27 118.2(11) . . ?
F6 C27 C28 123.2(10) . . ?
F6 C27 C26 117.8(10) . . ?
C28 C27 C26 119.0(9) . . ?
C27 C28 C23 120.6(8) . . ?
O7 C29 C30 119.3(11) . . ?
O7 C29 C34 124.4(10) . . ?
C30 C29 C34 116.3(11) . . ?
C31 C30 C29 122.6(13) . . ?
C30 C31 C32 119.8(14) . . ?
C33 C32 C31 119.6(15) . . ?
C32 C33 C34 121.3(14) . . ?
C33 C34 C29 120.4(12) . . ?
C33 C34 C35 117.9(12) . . ?
C29 C34 C35 121.7(11) . . ?
N3 C35 C34 126.7(11) . . ?
N3 C36 C37 107.5(10) . . ?
N4 C37 C36 108.5(10) . . ?
N4 C38 C39 127.3(13) . . ?
C40 C39 C44 119.7(14) . . ?
C40 C39 C38 118.6(14) . . ?
C44 C39 C38 121.7(12) . . ?
C41 C40 C39 119.5(16) . . ?
C40 C41 C42 122.3(15) . . ?
C43 C42 C41 119.4(15) . . ?
C42 C43 C44 121.9(15) . . ?
O8 C44 C43 120.5(14) . . ?
O8 C44 C39 122.3(12) . . ?
C43 C44 C39 117.2(14) . . ?
O10 C45 C50 121.2(13) . . ?
O10 C45 C46 118.3(13) . . ?
C50 C45 C46 120.4(11) . . ?
C47 C46 C45 119.7(10) . . ?
C46 C47 C48 120.4(10) . . ?
C49 C48 C47 120.0(11) . . ?
C48 C49 C50 119.8(10) . . ?
C45 C50 C49 119.7(10) . . ?
C45 C50 C51 120.0(14) . . ?
C49 C50 C51 120.3(14) . . ?
O9 C51 C50 123.2(15) . . ?

_refine_diff_density_max         1.320
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.154

