#------------------------------------------------------------------------------
#$Date: 2021-01-06 05:01:25 +0200 (Wed, 06 Jan 2021) $
#$Revision: 260548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060227.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_7060227
loop_
_publ_author_name
'Zhang, Shao-Liang'
'Li, Shan-Shan'
'Li, Xin-Chao'
'Hou, Xian-Hui'
'Wang, Zhi-Cheng'
'Ji, Xiao-Ying'
'Chen, Lei'
_publ_section_title
;
 An aromatic selenite bridged Mn(iii) chain compound showing the
 coexistence of single chain magnet and metamagnet behaviour
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19996
_journal_page_last               20000
_journal_paper_doi               10.1039/D0NJ04763E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C76 H64 Cl2 F2 Mn4 N8 O20 Se2'
_chemical_formula_sum            'C76 H64 Cl2 F2 Mn4 N8 O20 Se2'
_chemical_formula_weight         1895.93
_chemical_melting_point          ?
_chemical_name_common            complex1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-26 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                99.001(2)
_cell_angle_beta                 109.776(3)
_cell_angle_gamma                100.880(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3681(11)
_cell_length_b                   13.6354(14)
_cell_length_c                   14.6562(14)
_cell_measurement_reflns_used    645
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.158
_cell_measurement_theta_min      2.429
_cell_volume                     1859.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_unetI/netI     0.3246
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9576
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.2513
_refine_ls_R_factor_gt           0.1084
_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)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2761
_reflns_number_total             6465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04763e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7060227
_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   0.715
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_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 0.55244(19) 0.87450(12) 0.18692(11) 0.0464(6) Uani 1 1 d . . . . .
Mn1 Mn 0.5149(3) 0.92203(16) 0.40583(15) 0.0354(7) Uani 1 1 d . . . . .
Mn2 Mn 0.4997(3) 0.63023(17) 0.04687(16) 0.0372(7) Uani 1 1 d . . . . .
Cl1 Cl 0.1123(6) 0.4088(4) 0.3116(4) 0.0762(16) Uani 1 1 d . . . . .
F1 F 1.021(3) 1.1337(18) 0.2602(17) 0.103(6) Uani 0.522(12) 1 d . U P A 1
F1' F 0.754(3) 1.0423(18) -0.0442(19) 0.103(6) Uani 0.478(12) 1 d . . P A 2
O1 O 0.6333(11) 0.9169(8) 0.3113(6) 0.057(3) Uani 1 1 d . . . . .
O2 O 0.5952(12) 0.7620(7) 0.1626(7) 0.058(3) Uani 1 1 d . . . . .
O3 O 0.3498(10) 0.9331(7) 0.3125(6) 0.037(3) Uani 1 1 d . . . . .
O4 O 0.5907(11) 1.0654(7) 0.4614(7) 0.035(3) Uani 1 1 d . . . . .
O5 O 0.6095(11) 0.6718(7) -0.0251(7) 0.044(3) Uani 1 1 d . . . . .
O6 O 0.6216(10) 0.5512(7) 0.1088(7) 0.043(3) Uani 1 1 d . . . . .
O7 O 0.091(2) 0.4200(15) 0.2138(12) 0.175(8) Uani 1 1 d . . . . .
O8 O 0.2218(19) 0.3663(13) 0.3467(12) 0.137(6) Uani 1 1 d . U . . .
O9 O -0.017(2) 0.3507(13) 0.3129(12) 0.137(6) Uani 1 1 d . U . . .
O10 O 0.159(2) 0.5107(16) 0.3733(14) 0.159(7) Uani 1 1 d . U . . .
N1 N 0.4355(13) 0.7709(8) 0.3798(9) 0.035(3) Uani 1 1 d . U . . .
N2 N 0.6787(13) 0.8976(9) 0.5092(8) 0.032(3) Uani 1 1 d . U . . .
N3 N 0.3461(14) 0.6797(9) -0.0311(9) 0.042(3) Uani 1 1 d . . . . .
N4 N 0.3595(15) 0.5612(9) 0.0902(9) 0.047(4) Uani 1 1 d . . . . .
C1 C 0.6877(16) 0.9660(9) 0.1589(11) 0.046(5) Uani 1 1 d D . . . .
C2 C 0.8128(16) 1.0288(11) 0.2337(10) 0.061(5) Uani 1 1 d D U . . .
H2 H 0.8307 1.0274 0.3000 0.073 Uiso 1 1 calc R U . . .
C3 C 0.9088(16) 1.0921(13) 0.2108(14) 0.100(8) Uani 1 1 d D U . . .
H3 H 0.9896 1.1357 0.2620 0.120 Uiso 0.522(12) 1 d R U P A 1
C4 C 0.8916(17) 1.0962(12) 0.1153(14) 0.078(6) Uani 1 1 d D U . . .
H4 H 0.9607 1.1366 0.1001 0.094 Uiso 1 1 calc R U . . .
C5 C 0.759(2) 1.0336(15) 0.0390(12) 0.083(7) Uani 1 1 d D . . . .
H5 H 0.7397 1.0376 -0.0269 0.099 Uiso 0.478(12) 1 d R U P A 2
C6 C 0.6716(17) 0.9693(11) 0.0603(11) 0.069(6) Uani 1 1 d D . . . .
H6 H 0.5945 0.9231 0.0081 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2237(15) 0.8625(11) 0.2578(10) 0.028(4) Uani 1 1 d . U . . .
C8 C 0.1111(19) 0.8889(12) 0.1939(11) 0.050(5) Uani 1 1 d . . . . .
H8 H 0.1239 0.9560 0.1859 0.060 Uiso 1 1 calc R U . . .
C9 C -0.0136(19) 0.8236(15) 0.1439(12) 0.064(5) Uani 1 1 d . . . . .
H9 H -0.0867 0.8468 0.1040 0.076 Uiso 1 1 calc R U . . .
C10 C -0.041(2) 0.7186(14) 0.1487(14) 0.072(6) Uani 1 1 d . . . . .
H10 H -0.1282 0.6714 0.1118 0.087 Uiso 1 1 calc R U . . .
C11 C 0.068(2) 0.6934(14) 0.2101(12) 0.058(5) Uani 1 1 d . . . . .
H11 H 0.0525 0.6262 0.2175 0.070 Uiso 1 1 calc R U . . .
C12 C 0.2036(15) 0.7570(11) 0.2643(10) 0.029(4) Uani 1 1 d . . . . .
C13 C 0.3075(19) 0.7196(12) 0.3226(11) 0.043(4) Uani 1 1 d . U . . .
H13 H 0.2833 0.6499 0.3210 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5517(18) 0.7236(12) 0.4316(12) 0.059(5) Uani 1 1 d . U . . .
H14A H 0.5106 0.6596 0.4442 0.070 Uiso 1 1 calc R U . . .
H14B H 0.6031 0.7085 0.3891 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6522(16) 0.7970(12) 0.5290(10) 0.043(4) Uani 1 1 d . U . . .
H15A H 0.6101 0.7970 0.5789 0.052 Uiso 1 1 calc R U . . .
H15B H 0.7402 0.7768 0.5535 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8000(19) 0.9599(14) 0.5514(11) 0.050(5) Uani 1 1 d . U . . .
H16 H 0.8713 0.9369 0.5935 0.060 Uiso 1 1 calc R U . . .
C17 C 0.8391(18) 1.0651(13) 0.5402(10) 0.041(4) Uani 1 1 d . . . . .
C18 C 0.976(2) 1.1185(14) 0.5720(12) 0.064(5) Uani 1 1 d . . . . .
H18 H 1.0473 1.0885 0.6034 0.077 Uiso 1 1 calc R U . . .
C19 C 1.014(2) 1.2176(15) 0.5590(13) 0.069(6) Uani 1 1 d . . . . .
H19 H 1.1086 1.2539 0.5822 0.083 Uiso 1 1 calc R U . . .
C20 C 0.9061(18) 1.2613(13) 0.5105(12) 0.052(5) Uani 1 1 d . . . . .
H20 H 0.9299 1.3265 0.4996 0.062 Uiso 1 1 calc R U . . .
C21 C 0.769(2) 1.2104(11) 0.4794(10) 0.052(5) Uani 1 1 d . . . . .
H21 H 0.7010 1.2430 0.4481 0.063 Uiso 1 1 calc R U . . .
C22 C 0.720(2) 1.1106(12) 0.4910(10) 0.046(5) Uani 1 1 d . . . . .
C23 C 0.5844(19) 0.7243(12) -0.0964(11) 0.043(4) Uani 1 1 d . . . . .
C24 C 0.6951(19) 0.7609(11) -0.1285(11) 0.049(5) Uani 1 1 d . . . . .
H24 H 0.7814 0.7449 -0.1014 0.059 Uiso 1 1 calc R U . . .
C25 C 0.680(2) 0.8186(12) -0.1977(12) 0.072(6) Uani 1 1 d . . . . .
H25 H 0.7548 0.8432 -0.2162 0.087 Uiso 1 1 calc R U . . .
C26 C 0.546(3) 0.8403(13) -0.2411(13) 0.068(6) Uani 1 1 d . . . . .
H26 H 0.5334 0.8787 -0.2891 0.081 Uiso 1 1 calc R U . . .
C27 C 0.4402(18) 0.8067(13) -0.2142(12) 0.052(5) Uani 1 1 d . . . . .
H27 H 0.3542 0.8218 -0.2446 0.062 Uiso 1 1 calc R U . . .
C28 C 0.4509(16) 0.7481(11) -0.1404(11) 0.036(4) Uani 1 1 d . . . . .
C29 C 0.3438(15) 0.7210(11) -0.1063(10) 0.035(4) Uani 1 1 d . . . . .
H29 H 0.2580 0.7337 -0.1416 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2151(17) 0.6569(12) -0.0090(12) 0.053(5) Uani 1 1 d . . . . .
H30A H 0.1322 0.6499 -0.0683 0.063 Uiso 1 1 calc R U . . .
H30B H 0.2189 0.7123 0.0431 0.063 Uiso 1 1 calc R U . . .
C31 C 0.2069(17) 0.5577(12) 0.0249(11) 0.051(5) Uani 1 1 d . . . . .
H31A H 0.1687 0.4991 -0.0322 0.061 Uiso 1 1 calc R U . . .
H31B H 0.1465 0.5523 0.0629 0.061 Uiso 1 1 calc R U . . .
C32 C 0.388(2) 0.5203(12) 0.1651(13) 0.061(6) Uani 1 1 d . . . . .
H32 H 0.3096 0.4963 0.1800 0.073 Uiso 1 1 calc R U . . .
C33 C 0.5028(18) 0.5052(11) 0.2242(11) 0.034(4) Uani 1 1 d . . . . .
C34 C 0.5209(17) 0.4742(11) 0.3118(11) 0.039(4) Uani 1 1 d . U . . .
H34 H 0.4433 0.4580 0.3301 0.047 Uiso 1 1 calc R U . . .
C35 C 0.649(2) 0.4666(12) 0.3719(13) 0.054(5) Uani 1 1 d . U . . .
H35 H 0.6556 0.4443 0.4297 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7749(19) 0.4913(12) 0.3507(11) 0.053(5) Uani 1 1 d . . . . .
H36 H 0.8620 0.4879 0.3949 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7624(15) 0.5204(11) 0.2617(11) 0.044(4) Uani 1 1 d . . . . .
H37 H 0.8407 0.5357 0.2441 0.053 Uiso 1 1 calc R U . . .
C38 C 0.6283(19) 0.5263(11) 0.1992(11) 0.042(4) 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'
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'
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'
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 103.7(5) . . ?
O1 Se1 C1 94.9(6) . . ?
O2 Se1 C1 101.6(5) . . ?
O3 Mn1 O4 95.3(4) . . ?
O3 Mn1 N2 173.6(5) . . ?
O4 Mn1 N2 89.3(5) . . ?
O3 Mn1 N1 90.9(5) . . ?
O4 Mn1 N1 166.3(4) . . ?
N2 Mn1 N1 83.7(5) . . ?
O3 Mn1 O1 97.1(4) . . ?
O4 Mn1 O1 94.0(4) . . ?
N2 Mn1 O1 87.0(4) . . ?
N1 Mn1 O1 97.4(4) . . ?
O5 Mn2 O6 93.1(4) . . ?
O5 Mn2 N4 165.5(5) . . ?
O6 Mn2 N4 88.5(5) . . ?
O5 Mn2 N3 91.8(5) . . ?
O6 Mn2 N3 166.8(5) . . ?
N4 Mn2 N3 83.8(6) . . ?
O5 Mn2 O2 94.3(4) . . ?
O6 Mn2 O2 95.4(4) . . ?
N4 Mn2 O2 100.0(5) . . ?
N3 Mn2 O2 96.5(5) . . ?
O8 Cl1 O9 112.4(11) . . ?
O8 Cl1 O10 104.9(11) . . ?
O9 Cl1 O10 112.8(11) . . ?
O8 Cl1 O7 110.9(12) . . ?
O9 Cl1 O7 109.6(12) . . ?
O10 Cl1 O7 106.0(11) . . ?
Se1 O1 Mn1 121.6(6) . . ?
Se1 O2 Mn2 133.2(6) . . ?
C7 O3 Mn1 131.4(9) . . ?
C22 O4 Mn1 124.0(10) . . ?
C23 O5 Mn2 130.0(10) . . ?
C38 O6 Mn2 122.6(9) . . ?
C13 N1 C14 124.6(13) . . ?
C13 N1 Mn1 126.0(10) . . ?
C14 N1 Mn1 109.3(9) . . ?
C16 N2 C15 120.9(14) . . ?
C16 N2 Mn1 124.8(12) . . ?
C15 N2 Mn1 114.1(10) . . ?
C29 N3 C30 118.9(13) . . ?
C29 N3 Mn2 125.5(10) . . ?
C30 N3 Mn2 115.2(10) . . ?
C32 N4 C31 122.5(16) . . ?
C32 N4 Mn2 124.0(13) . . ?
C31 N4 Mn2 113.5(9) . . ?
C2 C1 C6 116.1(11) . . ?
C2 C1 Se1 122.3(11) . . ?
C6 C1 Se1 121.5(11) . . ?
C3 C2 C1 120.7(12) . . ?
F1 C3 C4 108(2) . . ?
F1 C3 C2 128(2) . . ?
C4 C3 C2 122.9(13) . . ?
C3 C4 C5 115.7(12) . . ?
F1' C5 C6 128(2) . . ?
F1' C5 C4 111(2) . . ?
C6 C5 C4 121.1(12) . . ?
C5 C6 C1 122.9(13) . . ?
O3 C7 C8 121.6(14) . . ?
O3 C7 C12 121.0(12) . . ?
C8 C7 C12 117.5(14) . . ?
C9 C8 C7 122.8(17) . . ?
C8 C9 C10 122.3(17) . . ?
C11 C10 C9 114.6(18) . . ?
C10 C11 C12 126.7(18) . . ?
C11 C12 C13 120.3(15) . . ?
C11 C12 C7 116.0(14) . . ?
C13 C12 C7 123.7(14) . . ?
N1 C13 C12 126.8(15) . . ?
C15 C14 N1 109.8(12) . . ?
N2 C15 C14 106.9(12) . . ?
N2 C16 C17 126.1(15) . . ?
C18 C17 C16 121.5(17) . . ?
C18 C17 C22 121.4(16) . . ?
C16 C17 C22 117.1(15) . . ?
C17 C18 C19 121.6(18) . . ?
C20 C19 C18 118.7(18) . . ?
C21 C20 C19 120.9(17) . . ?
C20 C21 C22 124.6(18) . . ?
O4 C22 C21 123.0(17) . . ?
O4 C22 C17 124.3(15) . . ?
C21 C22 C17 112.7(16) . . ?
O5 C23 C24 118.9(15) . . ?
O5 C23 C28 123.0(16) . . ?
C24 C23 C28 118.0(15) . . ?
C25 C24 C23 122.4(18) . . ?
C24 C25 C26 118.5(19) . . ?
C27 C26 C25 120.9(17) . . ?
C26 C27 C28 123.2(16) . . ?
C29 C28 C23 120.1(15) . . ?
C29 C28 C27 122.8(15) . . ?
C23 C28 C27 117.0(15) . . ?
N3 C29 C28 129.0(14) . . ?
N3 C30 C31 107.5(12) . . ?
C30 C31 N4 106.1(13) . . ?
N4 C32 C33 133.9(19) . . ?
C32 C33 C34 126.4(17) . . ?
C32 C33 C38 117.6(15) . . ?
C34 C33 C38 115.9(15) . . ?
C35 C34 C33 121.6(15) . . ?
C34 C35 C36 123.3(16) . . ?
C37 C36 C35 117.7(16) . . ?
C36 C37 C38 118.4(15) . . ?
O6 C38 C37 115.5(15) . . ?
O6 C38 C33 121.4(14) . . ?
C37 C38 C33 123.1(14) . . ?
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 1.677(9) . ?
Se1 O2 1.694(9) . ?
Se1 C1 1.892(14) . ?
Mn1 O3 1.844(9) . ?
Mn1 O4 1.895(9) . ?
Mn1 N2 1.981(12) . ?
Mn1 N1 1.992(12) . ?
Mn1 O1 2.141(11) . ?
Mn2 O5 1.867(10) . ?
Mn2 O6 1.904(9) . ?
Mn2 N4 1.923(14) . ?
Mn2 N3 1.926(12) . ?
Mn2 O2 2.079(10) . ?
Cl1 O8 1.356(17) . ?
Cl1 O9 1.431(18) . ?
Cl1 O10 1.428(19) . ?
Cl1 O7 1.412(15) . ?
F1 C3 1.12(2) . ?
F1' C5 1.23(2) . ?
O3 C7 1.362(16) . ?
O4 C22 1.255(18) . ?
O5 C23 1.338(17) . ?
O6 C38 1.402(15) . ?
N1 C13 1.291(17) . ?
N1 C14 1.507(18) . ?
N2 C16 1.262(19) . ?
N2 C15 1.441(17) . ?
N3 C29 1.309(17) . ?
N3 C30 1.489(18) . ?
N4 C32 1.279(17) . ?
N4 C31 1.534(18) . ?
C1 C2 1.394(18) . ?
C1 C6 1.407(17) . ?
C2 C3 1.357(19) . ?
C3 C4 1.36(2) . ?
C4 C5 1.44(2) . ?
C5 C6 1.290(19) . ?
C7 C8 1.376(19) . ?
C7 C12 1.437(18) . ?
C8 C9 1.31(2) . ?
C9 C10 1.42(2) . ?
C10 C11 1.33(2) . ?
C11 C12 1.39(2) . ?
C12 C13 1.368(19) . ?
C14 C15 1.509(19) . ?
C16 C17 1.47(2) . ?
C17 C18 1.35(2) . ?
C17 C22 1.50(2) . ?
C18 C19 1.40(2) . ?
C19 C20 1.40(2) . ?
C20 C21 1.34(2) . ?
C21 C22 1.42(2) . ?
C23 C24 1.42(2) . ?
C23 C28 1.44(2) . ?
C24 C25 1.36(2) . ?
C25 C26 1.43(2) . ?
C26 C27 1.31(2) . ?
C27 C28 1.43(2) . ?
C28 C29 1.378(19) . ?
C30 C31 1.51(2) . ?
C32 C33 1.28(2) . ?
C33 C34 1.378(18) . ?
C33 C38 1.46(2) . ?
C34 C35 1.36(2) . ?
C35 C36 1.43(2) . ?
C36 C37 1.394(19) . ?
C37 C38 1.407(19) . ?
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 -111.0(7) . . . . ?
C1 Se1 O1 Mn1 145.9(7) . . . . ?
O1 Se1 O2 Mn2 155.4(8) . . . . ?
C1 Se1 O2 Mn2 -106.6(9) . . . . ?
O4 Mn1 O3 C7 -162.5(10) . . . . ?
N1 Mn1 O3 C7 5.2(10) . . . . ?
O1 Mn1 O3 C7 102.8(10) . . . . ?
O3 Mn1 O4 C22 -142.7(11) . . . . ?
N2 Mn1 O4 C22 41.8(12) . . . . ?
N1 Mn1 O4 C22 101(2) . . . . ?
O1 Mn1 O4 C22 -45.2(11) . . . . ?
O6 Mn2 O5 C23 173.0(12) . . . . ?
N4 Mn2 O5 C23 77(2) . . . . ?
N3 Mn2 O5 C23 5.2(12) . . . . ?
O2 Mn2 O5 C23 -91.4(12) . . . . ?
O1 Se1 C1 C2 7.1(10) . . . . ?
O2 Se1 C1 C2 -98.0(10) . . . . ?
O1 Se1 C1 C6 -177.1(11) . . . . ?
O2 Se1 C1 C6 77.8(12) . . . . ?
C6 C1 C2 C3 2.7(14) . . . . ?
Se1 C1 C2 C3 178.7(11) . . . . ?
C1 C2 C3 F1 -166(3) . . . . ?
C1 C2 C3 C4 -1.8(18) . . . . ?
F1 C3 C4 C5 171(2) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 F1' -180(2) . . . . ?
C3 C4 C5 C6 -8(3) . . . . ?
F1' C5 C6 C1 180(2) . . . . ?
C4 C5 C6 C1 10(3) . . . . ?
C2 C1 C6 C5 -7(2) . . . . ?
Se1 C1 C6 C5 177.2(14) . . . . ?
Mn1 O3 C7 C8 177.6(9) . . . . ?
Mn1 O3 C7 C12 -2.9(17) . . . . ?
O3 C7 C8 C9 -176.7(14) . . . . ?
C12 C7 C8 C9 4(2) . . . . ?
C7 C8 C9 C10 -3(3) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C9 C10 C11 C12 -3(3) . . . . ?
C10 C11 C12 C13 -178.0(16) . . . . ?
C10 C11 C12 C7 4(2) . . . . ?
O3 C7 C12 C11 176.1(12) . . . . ?
C8 C7 C12 C11 -4.4(18) . . . . ?
O3 C7 C12 C13 -1.3(19) . . . . ?
C8 C7 C12 C13 178.2(13) . . . . ?
C14 N1 C13 C12 -171.2(14) . . . . ?
Mn1 N1 C13 C12 4(2) . . . . ?
C11 C12 C13 N1 -176.9(14) . . . . ?
C7 C12 C13 N1 0(2) . . . . ?
C13 N1 C14 C15 -149.0(14) . . . . ?
Mn1 N1 C14 C15 35.1(14) . . . . ?
C16 N2 C15 C14 -142.6(13) . . . . ?
Mn1 N2 C15 C14 33.3(14) . . . . ?
N1 C14 C15 N2 -43.9(16) . . . . ?
C15 N2 C16 C17 -177.8(13) . . . . ?
Mn1 N2 C16 C17 7(2) . . . . ?
N2 C16 C17 C18 -166.6(15) . . . . ?
N2 C16 C17 C22 13(2) . . . . ?
C16 C17 C18 C19 178.2(15) . . . . ?
C22 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C18 C19 C20 C21 2(3) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
Mn1 O4 C22 C21 143.3(11) . . . . ?
Mn1 O4 C22 C17 -35.5(18) . . . . ?
C20 C21 C22 O4 179.6(14) . . . . ?
C20 C21 C22 C17 -1(2) . . . . ?
C18 C17 C22 O4 -178.7(14) . . . . ?
C16 C17 C22 O4 2(2) . . . . ?
C18 C17 C22 C21 2(2) . . . . ?
C16 C17 C22 C21 -177.1(12) . . . . ?
Mn2 O5 C23 C24 169.9(10) . . . . ?
Mn2 O5 C23 C28 -8(2) . . . . ?
O5 C23 C24 C25 -177.2(13) . . . . ?
C28 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
O5 C23 C28 C29 3(2) . . . . ?
C24 C23 C28 C29 -175.1(13) . . . . ?
O5 C23 C28 C27 178.7(13) . . . . ?
C24 C23 C28 C27 0(2) . . . . ?
C26 C27 C28 C29 174.1(16) . . . . ?
C26 C27 C28 C23 -1(2) . . . . ?
C30 N3 C29 C28 -179.8(14) . . . . ?
Mn2 N3 C29 C28 -7(2) . . . . ?
C23 C28 C29 N3 5(2) . . . . ?
C27 C28 C29 N3 -170.3(15) . . . . ?
C29 N3 C30 C31 143.2(13) . . . . ?
Mn2 N3 C30 C31 -30.1(15) . . . . ?
N3 C30 C31 N4 39.0(15) . . . . ?
C32 N4 C31 C30 146.8(14) . . . . ?
Mn2 N4 C31 C30 -34.2(13) . . . . ?
C31 N4 C32 C33 172.7(17) . . . . ?
Mn2 N4 C32 C33 -6(3) . . . . ?
N4 C32 C33 C34 168.9(16) . . . . ?
N4 C32 C33 C38 -9(3) . . . . ?
C32 C33 C34 C35 -175.9(16) . . . . ?
C38 C33 C34 C35 2(2) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
Mn2 O6 C38 C37 -146.6(10) . . . . ?
Mn2 O6 C38 C33 35.0(17) . . . . ?
C36 C37 C38 O6 -177.1(12) . . . . ?
C36 C37 C38 C33 1(2) . . . . ?
C32 C33 C38 O6 -7(2) . . . . ?
C34 C33 C38 O6 175.4(12) . . . . ?
C32 C33 C38 C37 174.9(15) . . . . ?
C34 C33 C38 C37 -3(2) . . . . ?
