#------------------------------------------------------------------------------
#$Date: 2023-08-05 11:18:56 +0200 (Sat 05 de Aug de 2023) $
#$Revision: 285484 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/25/7062543.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_7062543
loop_
_publ_author_name
'Zhang, Shao-Liang'
'Liu, Yu-Wen'
'Yue, Cai-Ran'
'Zhao, Xin-Hua'
'Wang, Yan-Lan'
'Li, Shan-Shan'
_publ_section_title
;
 Single chain magnetic behaviour in a selenite-bridged out-of-plane Mn2O2
 dimer motif
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14528
_journal_page_last               14533
_journal_paper_doi               10.1039/D3NJ02304D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C76 H64 Cl4 Mn4 N8 O20 Se2'
_chemical_formula_sum            'C76 H64 Cl4 Mn4 N8 O20 Se2'
_chemical_formula_weight         1928.83
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-05-19 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                110.446(3)
_cell_angle_beta                 99.274(2)
_cell_angle_gamma                97.571(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2780(13)
_cell_length_b                   15.0938(15)
_cell_length_c                   20.7588(18)
_cell_measurement_reflns_used    2579
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.093
_cell_measurement_theta_min      2.3735
_cell_volume                     3766.9(6)
_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 0.959
_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  0.0645
_diffrn_reflns_av_unetI/netI     0.1729
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.946
_exptl_transmission_factor_min   0.772
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         13071
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0724
_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)+(0.0619P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5725
_reflns_number_total             13071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02304d2.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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062543.cif.
;
_cod_database_code               7062543
_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   0.782
_shelx_estimated_absorpt_t_max   0.947
_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 0.36722(6) 0.19875(7) 0.02153(4) 0.0457(3) Uani 1 1 d . . . . .
Se2 Se 0.63268(7) 0.82568(7) 0.49179(5) 0.0528(3) Uani 1 1 d . . . . .
Mn1 Mn 0.13051(9) 0.05249(9) 0.00224(6) 0.0408(3) Uani 1 1 d . . . . .
Mn2 Mn 0.41487(8) 0.40886(9) 0.00455(6) 0.0360(3) Uani 1 1 d . . . . .
Mn3 Mn 0.56578(9) 0.59881(9) 0.47136(7) 0.0463(4) Uani 1 1 d . . . . .
Mn4 Mn 0.90218(9) 0.92367(9) 0.50913(6) 0.0385(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6316(2) 0.0630(2) 0.24336(15) 0.0920(9) Uani 1 1 d . . . . .
Cl2 Cl 0.3238(2) 0.9509(3) 0.28522(17) 0.1153(12) Uani 1 1 d . . . . .
Cl3 Cl 0.11640(19) 0.70762(19) 0.70174(12) 0.0610(7) Uani 1 1 d . . . . .
Cl4 Cl 0.0835(2) 0.6815(2) 0.18875(14) 0.0670(7) Uani 1 1 d . . . . .
O1 O 0.2495(4) 0.1726(4) 0.0401(3) 0.0521(15) Uani 1 1 d . . . . .
O2 O 0.4030(4) 0.3191(4) 0.0622(3) 0.0492(15) Uani 1 1 d . . . . .
O3 O 0.1778(4) -0.0167(4) 0.0564(3) 0.0463(14) Uani 1 1 d . . . . .
O4 O 0.0462(4) 0.1092(4) 0.0630(3) 0.0474(15) Uani 1 1 d . . . . .
O5 O 0.4342(4) 0.3155(4) -0.0769(3) 0.0415(14) Uani 1 1 d . . . . .
O6 O 0.5592(3) 0.4620(4) 0.0454(3) 0.0401(14) Uani 1 1 d . . . . .
O7 O 0.6252(4) 0.7074(4) 0.4431(3) 0.0517(15) Uani 1 1 d . . . . .
O8 O 0.7433(4) 0.8890(5) 0.4890(4) 0.085(2) Uani 1 1 d . . . . .
O9 O 0.4231(4) 0.5801(4) 0.4291(3) 0.0574(16) Uani 1 1 d . . . . .
O10 O 0.5456(4) 0.6715(5) 0.5598(3) 0.0602(17) Uani 1 1 d . . . . .
O11 O 0.9200(4) 0.8206(4) 0.4337(3) 0.0499(15) Uani 1 1 d . . . . .
O12 O 0.9019(4) 1.0121(4) 0.4617(2) 0.0392(13) Uani 1 1 d . . . . .
O13 O 0.1584(5) 0.6766(5) 0.6402(3) 0.092(2) Uani 1 1 d . . . . .
O14 O 0.1774(5) 0.6939(7) 0.7579(4) 0.122(3) Uani 1 1 d . . . . .
O15 O 0.0120(5) 0.6565(5) 0.6849(3) 0.087(2) Uani 1 1 d . . . . .
O16 O 0.1127(7) 0.8065(6) 0.7224(4) 0.134(3) Uani 1 1 d . . . . .
O17 O 0.1770(9) 0.6838(8) 0.2159(9) 0.307(11) Uani 1 1 d . . . . .
O18 O 0.0577(9) 0.6235(8) 0.1200(5) 0.183(5) Uani 1 1 d . . . . .
O19 O 0.0253(14) 0.6361(12) 0.2166(9) 0.308(11) Uani 1 1 d . . . . .
O20 O 0.0566(6) 0.7728(6) 0.1993(4) 0.114(3) Uani 1 1 d . . . . .
N1 N 0.1819(5) -0.0275(5) -0.0790(3) 0.0498(19) Uani 1 1 d . . . . .
N2 N 0.0576(5) 0.0941(5) -0.0700(3) 0.0435(18) Uani 1 1 d . . . . .
N3 N 0.2633(4) 0.3850(5) -0.0363(4) 0.0381(16) Uani 1 1 d . . . . .
N4 N 0.3792(5) 0.5124(5) 0.0821(3) 0.0402(17) Uani 1 1 d . . . . .
N5 N 0.5847(6) 0.4934(6) 0.3872(4) 0.065(2) Uani 1 1 d . . . . .
N6 N 0.6958(6) 0.5739(6) 0.5152(4) 0.059(2) Uani 1 1 d . . . . .
N7 N 0.9304(5) 0.8552(5) 0.5741(3) 0.0416(17) Uani 1 1 d . . . . .
N8 N 0.9068(5) 1.0318(5) 0.5985(3) 0.0405(17) Uani 1 1 d . . . . .
C1 C 0.5653(6) 0.1020(7) 0.1820(5) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.5776(6) 0.1989(7) 0.1961(4) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.6233 0.2434 0.2368 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5204(6) 0.2299(6) 0.1485(4) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.5268 0.2955 0.1574 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4535(5) 0.1613(6) 0.0872(4) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.4489(6) 0.0645(6) 0.0738(4) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.4071 0.0187 0.0320 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5050(6) 0.0345(7) 0.1212(5) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.5016 -0.0309 0.1117 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2274(6) -0.0897(6) 0.0407(5) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.2581(6) -0.1242(7) 0.0930(5) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.2429 -0.0966 0.1371 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3104(6) -0.1983(8) 0.0801(6) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.3312 -0.2199 0.1160 0.084 Uiso 1 1 calc R U . . .
C10 C 0.3334(6) -0.2427(7) 0.0143(6) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.3709 -0.2919 0.0066 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2993(7) -0.2120(7) -0.0388(5) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.3109 -0.2432 -0.0834 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2476(5) -0.1348(6) -0.0272(5) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.2213(6) -0.1024(6) -0.0835(5) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.2336 -0.1383 -0.1270 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1634(7) 0.0014(7) -0.1394(4) 0.058(3) Uani 1 1 d . . . . .
H14A H 0.1627 -0.0521 -0.1824 0.070 Uiso 1 1 calc R U . . .
H14B H 0.2182 0.0548 -0.1334 0.070 Uiso 1 1 calc R U . . .
C15 C 0.0592(7) 0.0317(7) -0.1437(4) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.0521 0.0675 -0.1744 0.075 Uiso 1 1 calc R U . . .
H15B H 0.0027 -0.0244 -0.1619 0.075 Uiso 1 1 calc R U . . .
C16 C 0.0127(6) 0.1660(7) -0.0569(5) 0.050(2) Uani 1 1 d . . . . .
H16 H -0.0157 0.1816 -0.0945 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0031(6) 0.2243(7) 0.0120(5) 0.047(2) Uani 1 1 d . . . . .
C18 C -0.0305(6) 0.3119(7) 0.0226(6) 0.059(3) Uani 1 1 d . . . . .
H18 H -0.0468 0.3301 -0.0157 0.070 Uiso 1 1 calc R U . . .
C19 C -0.0397(6) 0.3693(7) 0.0854(6) 0.065(3) Uani 1 1 d . . . . .
H19 H -0.0573 0.4288 0.0911 0.078 Uiso 1 1 calc R U . . .
C20 C -0.0230(6) 0.3414(7) 0.1439(5) 0.064(3) Uani 1 1 d . . . . .
H20 H -0.0322 0.3801 0.1877 0.077 Uiso 1 1 calc R U . . .
C21 C 0.0075(6) 0.2544(7) 0.1333(5) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.0193 0.2351 0.1713 0.069 Uiso 1 1 calc R U . . .
C22 C 0.0212(6) 0.1954(6) 0.0701(5) 0.047(2) Uani 1 1 d . . . . .
C23 C 0.3709(6) 0.2660(6) -0.1392(4) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.4080(7) 0.2050(6) -0.1944(5) 0.052(2) Uani 1 1 d . . . . .
H24 H 0.4764 0.1969 -0.1856 0.062 Uiso 1 1 calc R U . . .
C25 C 0.3466(8) 0.1568(7) -0.2612(5) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.3746 0.1182 -0.2967 0.073 Uiso 1 1 calc R U . . .
C26 C 0.2429(8) 0.1650(7) -0.2765(5) 0.062(3) Uani 1 1 d . . . . .
H26 H 0.2014 0.1332 -0.3218 0.075 Uiso 1 1 calc R U . . .
C27 C 0.2037(7) 0.2220(7) -0.2220(5) 0.060(3) Uani 1 1 d . . . . .
H27 H 0.1342 0.2270 -0.2311 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2653(6) 0.2727(6) -0.1531(4) 0.041(2) Uani 1 1 d . . . . .
C29 C 0.2179(6) 0.3295(6) -0.1010(5) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.1470 0.3267 -0.1146 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2051(6) 0.4331(7) 0.0142(5) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.1887 0.3952 0.0418 0.075 Uiso 1 1 calc R U . . .
H30B H 0.1405 0.4417 -0.0100 0.075 Uiso 1 1 calc R U . . .
C31 C 0.2746(6) 0.5313(6) 0.0619(5) 0.056(2) Uani 1 1 d . . . . .
H31A H 0.2776 0.5748 0.0369 0.067 Uiso 1 1 calc R U . . .
H31B H 0.2476 0.5602 0.1035 0.067 Uiso 1 1 calc R U . . .
C32 C 0.4368(7) 0.5577(6) 0.1435(4) 0.048(2) Uani 1 1 d . . . . .
H32 H 0.4105 0.6026 0.1764 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5414(6) 0.5438(6) 0.1656(4) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.5897(7) 0.5864(7) 0.2377(5) 0.064(3) Uani 1 1 d . . . . .
H34 H 0.5540 0.6217 0.2694 0.077 Uiso 1 1 calc R U . . .
C35 C 0.6882(9) 0.5771(8) 0.2623(6) 0.079(3) Uani 1 1 d . . . . .
H35 H 0.7199 0.6061 0.3100 0.094 Uiso 1 1 calc R U . . .
C36 C 0.7387(7) 0.5239(8) 0.2146(6) 0.077(3) Uani 1 1 d . . . . .
H36 H 0.8045 0.5151 0.2311 0.092 Uiso 1 1 calc R U . . .
C37 C 0.6948(6) 0.4820(6) 0.1416(5) 0.052(2) Uani 1 1 d . . . . .
H37 H 0.7317 0.4468 0.1107 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5962(6) 0.4936(6) 0.1161(4) 0.038(2) Uani 1 1 d . . . . .
C39 C 0.3759(7) 0.5348(6) 0.3625(5) 0.054(2) Uani 1 1 d . . . . .
C40 C 0.2736(7) 0.5472(7) 0.3404(6) 0.060(3) Uani 1 1 d . . . . .
H40 H 0.2425 0.5878 0.3728 0.072 Uiso 1 1 calc R U . . .
C41 C 0.2203(8) 0.4993(8) 0.2713(6) 0.078(3) Uani 1 1 d . . . . .
H41 H 0.1535 0.5085 0.2579 0.094 Uiso 1 1 calc R U . . .
C42 C 0.2627(8) 0.4385(8) 0.2216(6) 0.073(3) Uani 1 1 d . . . . .
H42 H 0.2258 0.4076 0.1750 0.088 Uiso 1 1 calc R U . . .
C43 C 0.3610(8) 0.4242(7) 0.2425(5) 0.062(3) Uani 1 1 d . . . . .
H43 H 0.3894 0.3811 0.2098 0.075 Uiso 1 1 calc R U . . .
C44 C 0.4183(7) 0.4724(6) 0.3106(5) 0.050(2) Uani 1 1 d . . . . .
C45 C 0.5191(8) 0.4540(7) 0.3292(5) 0.064(3) Uani 1 1 d . . . . .
H45 H 0.5393 0.4068 0.2939 0.076 Uiso 1 1 calc R U . . .
C46 C 0.6871(9) 0.4666(10) 0.3949(6) 0.133(5) Uani 1 1 d D . . . .
H46A H 0.6792 0.3974 0.3712 0.160 Uiso 1 1 calc R U . . .
H46B H 0.7318 0.4982 0.3733 0.160 Uiso 1 1 calc R U . . .
C47 C 0.7328(9) 0.4952(10) 0.4677(6) 0.119(5) Uani 1 1 d D . . . .
H47A H 0.8077 0.5143 0.4746 0.143 Uiso 1 1 calc R U . . .
H47B H 0.7198 0.4396 0.4807 0.143 Uiso 1 1 calc R U . . .
C48 C 0.7465(7) 0.6169(8) 0.5789(6) 0.061(3) Uani 1 1 d . . . . .
H48 H 0.8091 0.5996 0.5918 0.073 Uiso 1 1 calc R U . . .
C49 C 0.7139(7) 0.6904(7) 0.6325(5) 0.049(2) Uani 1 1 d . . . . .
C50 C 0.7793(7) 0.7366(8) 0.7007(5) 0.062(3) Uani 1 1 d . . . . .
H50 H 0.8436 0.7195 0.7087 0.075 Uiso 1 1 calc R U . . .
C51 C 0.7541(8) 0.8045(8) 0.7552(5) 0.070(3) Uani 1 1 d . . . . .
H51 H 0.7994 0.8346 0.7992 0.084 Uiso 1 1 calc R U . . .
C52 C 0.6545(9) 0.8266(8) 0.7406(6) 0.073(3) Uani 1 1 d . . . . .
H52 H 0.6336 0.8722 0.7765 0.087 Uiso 1 1 calc R U . . .
C53 C 0.5895(8) 0.7840(8) 0.6770(6) 0.068(3) Uani 1 1 d . . . . .
H53 H 0.5254 0.8019 0.6700 0.082 Uiso 1 1 calc R U . . .
C54 C 0.6147(7) 0.7133(7) 0.6205(6) 0.058(3) Uani 1 1 d . . . . .
C55 C 0.9466(6) 0.7381(6) 0.4305(4) 0.042(2) Uani 1 1 d . . . . .
C56 C 0.9537(6) 0.6723(6) 0.3663(4) 0.052(2) Uani 1 1 d . . . . .
H56 H 0.9361 0.6852 0.3257 0.062 Uiso 1 1 calc R U . . .
C57 C 0.9862(6) 0.5882(7) 0.3618(5) 0.059(3) Uani 1 1 d . . . . .
H57 H 0.9930 0.5462 0.3184 0.071 Uiso 1 1 calc R U . . .
C58 C 1.0093(7) 0.5645(7) 0.4204(5) 0.069(3) Uani 1 1 d . . . . .
H58 H 1.0303 0.5068 0.4165 0.082 Uiso 1 1 calc R U . . .
C59 C 1.0005(7) 0.6268(7) 0.4835(5) 0.061(3) Uani 1 1 d . . . . .
H59 H 1.0164 0.6116 0.5232 0.073 Uiso 1 1 calc R U . . .
C60 C 0.9683(6) 0.7129(6) 0.4904(5) 0.048(2) Uani 1 1 d . . . . .
C61 C 0.9591(6) 0.7748(6) 0.5592(5) 0.048(2) Uani 1 1 d . . . . .
H61 H 0.9756 0.7538 0.5960 0.057 Uiso 1 1 calc R U . . .
C62 C 0.9185(7) 0.9105(6) 0.6474(4) 0.054(2) Uani 1 1 d . . . . .
H62A H 0.9615 0.8926 0.6814 0.064 Uiso 1 1 calc R U . . .
H62B H 0.8464 0.8964 0.6506 0.064 Uiso 1 1 calc R U . . .
C63 C 0.9522(6) 1.0162(6) 0.6623(4) 0.049(2) Uani 1 1 d . . . . .
H63A H 0.9275 1.0550 0.7024 0.058 Uiso 1 1 calc R U . . .
H63B H 1.0277 1.0343 0.6729 0.058 Uiso 1 1 calc R U . . .
C64 C 0.8684(6) 1.1070(6) 0.6020(4) 0.043(2) Uani 1 1 d . . . . .
H64 H 0.8685 1.1509 0.6465 0.052 Uiso 1 1 calc R U . . .
C65 C 0.8259(6) 1.1280(6) 0.5424(4) 0.039(2) Uani 1 1 d . . . . .
C66 C 0.7668(6) 1.1997(7) 0.5519(5) 0.056(2) Uani 1 1 d . . . . .
H66 H 0.7573 1.2333 0.5967 0.067 Uiso 1 1 calc R U . . .
C67 C 0.7227(7) 1.2218(7) 0.4964(5) 0.061(3) Uani 1 1 d . . . . .
H67 H 0.6817 1.2683 0.5033 0.073 Uiso 1 1 calc R U . . .
C68 C 0.7397(6) 1.1742(7) 0.4304(5) 0.055(2) Uani 1 1 d . . . . .
H68 H 0.7105 1.1897 0.3929 0.066 Uiso 1 1 calc R U . . .
C69 C 0.7994(6) 1.1033(6) 0.4185(4) 0.044(2) Uani 1 1 d . . . . .
H69 H 0.8102 1.0726 0.3735 0.052 Uiso 1 1 calc R U . . .
C70 C 0.8433(6) 1.0779(6) 0.4738(4) 0.037(2) Uani 1 1 d . . . . .
C71 C 0.5426(6) 0.8605(6) 0.4260(4) 0.041(2) Uani 1 1 d . . . . .
C72 C 0.4613(6) 0.7915(7) 0.3754(5) 0.057(2) Uani 1 1 d . . . . .
H72 H 0.4512 0.7277 0.3721 0.068 Uiso 1 1 calc R U . . .
C73 C 0.3952(7) 0.8185(8) 0.3301(5) 0.068(3) Uani 1 1 d . . . . .
H73 H 0.3417 0.7731 0.2948 0.082 Uiso 1 1 calc R U . . .
C74 C 0.4110(7) 0.9158(8) 0.3387(5) 0.059(3) Uani 1 1 d . . . . .
C75 C 0.4902(7) 0.9815(7) 0.3873(5) 0.055(2) Uani 1 1 d . . . . .
H75 H 0.4995 1.0456 0.3914 0.066 Uiso 1 1 calc R U . . .
C76 C 0.5582(6) 0.9545(6) 0.4317(4) 0.047(2) Uani 1 1 d . . . . .
H76 H 0.6139 0.9999 0.4649 0.056 Uiso 1 1 calc R U . . .
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'
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
O2 Se1 O1 103.8(3) . . ?
O2 Se1 C4 99.5(3) . . ?
O1 Se1 C4 99.9(3) . . ?
O8 Se2 O7 108.4(3) . . ?
O8 Se2 C71 96.2(3) . . ?
O7 Se2 C71 100.5(3) . . ?
O3 Mn1 O4 93.3(2) . . ?
O3 Mn1 N2 165.7(3) . . ?
O4 Mn1 N2 89.5(3) . . ?
O3 Mn1 N1 91.7(3) . . ?
O4 Mn1 N1 164.2(3) . . ?
N2 Mn1 N1 82.1(3) . . ?
O3 Mn1 O1 101.1(2) . . ?
O4 Mn1 O1 95.2(2) . . ?
N2 Mn1 O1 92.6(2) . . ?
N1 Mn1 O1 98.5(2) . . ?
O5 Mn2 O6 95.9(2) . . ?
O5 Mn2 N3 91.2(2) . . ?
O6 Mn2 N3 166.5(2) . . ?
O5 Mn2 N4 171.8(2) . . ?
O6 Mn2 N4 89.7(2) . . ?
N3 Mn2 N4 82.1(3) . . ?
O5 Mn2 O2 96.5(2) . . ?
O6 Mn2 O2 94.2(2) . . ?
N3 Mn2 O2 96.3(2) . . ?
N4 Mn2 O2 89.0(2) . . ?
O5 Mn2 O6 91.57(19) . 2_665 ?
O6 Mn2 O6 80.42(19) . 2_665 ?
N3 Mn2 O6 88.0(2) . 2_665 ?
N4 Mn2 O6 83.5(2) . 2_665 ?
O2 Mn2 O6 170.79(19) . 2_665 ?
O10 Mn3 O9 91.8(3) . . ?
O10 Mn3 N6 90.7(3) . . ?
O9 Mn3 N6 160.1(3) . . ?
O10 Mn3 N5 164.6(3) . . ?
O9 Mn3 N5 90.6(3) . . ?
N6 Mn3 N5 82.0(3) . . ?
O10 Mn3 O7 99.6(2) . . ?
O9 Mn3 O7 99.4(2) . . ?
N6 Mn3 O7 99.7(3) . . ?
N5 Mn3 O7 95.0(3) . . ?
O11 Mn4 O12 95.6(2) . . ?
O11 Mn4 N8 170.0(2) . . ?
O12 Mn4 N8 89.3(2) . . ?
O11 Mn4 N7 91.5(3) . . ?
O12 Mn4 N7 166.6(2) . . ?
N8 Mn4 N7 82.1(3) . . ?
O11 Mn4 O8 97.2(3) . . ?
O12 Mn4 O8 93.4(2) . . ?
N8 Mn4 O8 91.3(3) . . ?
N7 Mn4 O8 97.0(2) . . ?
O14 Cl3 O16 108.6(6) . . ?
O14 Cl3 O15 111.6(5) . . ?
O16 Cl3 O15 106.7(5) . . ?
O14 Cl3 O13 110.9(5) . . ?
O16 Cl3 O13 110.3(5) . . ?
O15 Cl3 O13 108.7(4) . . ?
O17 Cl4 O19 106.3(10) . . ?
O17 Cl4 O18 110.9(10) . . ?
O19 Cl4 O18 102.9(10) . . ?
O17 Cl4 O20 115.6(7) . . ?
O19 Cl4 O20 109.0(7) . . ?
O18 Cl4 O20 111.3(6) . . ?
Se1 O1 Mn1 134.7(3) . . ?
Se1 O2 Mn2 121.3(3) . . ?
C7 O3 Mn1 130.2(5) . . ?
C22 O4 Mn1 122.9(5) . . ?
C23 O5 Mn2 131.7(5) . . ?
C38 O6 Mn2 120.8(4) . . ?
C38 O6 Mn2 114.1(4) . 2_665 ?
Mn2 O6 Mn2 99.58(19) . 2_665 ?
Se2 O7 Mn3 122.9(3) . . ?
Se2 O8 Mn4 152.0(3) . . ?
C39 O9 Mn3 128.4(6) . . ?
C54 O10 Mn3 128.8(6) . . ?
C55 O11 Mn4 131.0(5) . . ?
C70 O12 Mn4 121.4(4) . . ?
C13 N1 C14 120.3(8) . . ?
C13 N1 Mn1 126.3(6) . . ?
C14 N1 Mn1 113.2(6) . . ?
C16 N2 C15 121.9(7) . . ?
C16 N2 Mn1 124.9(6) . . ?
C15 N2 Mn1 113.2(5) . . ?
C29 N3 C30 121.9(7) . . ?
C29 N3 Mn2 124.7(6) . . ?
C30 N3 Mn2 113.4(5) . . ?
C32 N4 C31 122.0(7) . . ?
C32 N4 Mn2 125.3(6) . . ?
C31 N4 Mn2 112.6(5) . . ?
C45 N5 C46 120.0(9) . . ?
C45 N5 Mn3 125.1(7) . . ?
C46 N5 Mn3 114.8(6) . . ?
C48 N6 C47 119.3(8) . . ?
C48 N6 Mn3 127.1(7) . . ?
C47 N6 Mn3 113.6(7) . . ?
C61 N7 C62 120.8(7) . . ?
C61 N7 Mn4 126.2(6) . . ?
C62 N7 Mn4 113.0(5) . . ?
C64 N8 C63 121.9(7) . . ?
C64 N8 Mn4 124.0(5) . . ?
C63 N8 Mn4 114.0(5) . . ?
C6 C1 C2 122.4(8) . . ?
C6 C1 Cl1 118.3(8) . . ?
C2 C1 Cl1 119.3(7) . . ?
C1 C2 C3 119.1(8) . . ?
C2 C3 C4 119.2(8) . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 Se1 119.3(6) . . ?
C3 C4 Se1 121.5(6) . . ?
C6 C5 C4 121.2(8) . . ?
C1 C6 C5 118.8(9) . . ?
O3 C7 C8 117.7(8) . . ?
O3 C7 C12 122.9(7) . . ?
C8 C7 C12 119.3(8) . . ?
C9 C8 C7 120.3(9) . . ?
C8 C9 C10 121.7(9) . . ?
C11 C10 C9 118.5(9) . . ?
C10 C11 C12 121.5(9) . . ?
C11 C12 C7 118.7(8) . . ?
C11 C12 C13 118.3(8) . . ?
C7 C12 C13 123.0(8) . . ?
N1 C13 C12 125.3(8) . . ?
N1 C14 C15 107.9(6) . . ?
N2 C15 C14 106.0(6) . . ?
N2 C16 C17 124.2(8) . . ?
C18 C17 C22 117.9(9) . . ?
C18 C17 C16 119.3(8) . . ?
C22 C17 C16 122.7(8) . . ?
C19 C18 C17 121.9(9) . . ?
C18 C19 C20 120.9(9) . . ?
C21 C20 C19 117.2(9) . . ?
C22 C21 C20 123.3(9) . . ?
O4 C22 C21 119.9(8) . . ?
O4 C22 C17 121.4(8) . . ?
C21 C22 C17 118.6(9) . . ?
O5 C23 C24 120.3(7) . . ?
O5 C23 C28 122.0(8) . . ?
C24 C23 C28 117.7(8) . . ?
C25 C24 C23 122.2(8) . . ?
C24 C25 C26 120.9(9) . . ?
C27 C26 C25 117.8(8) . . ?
C26 C27 C28 122.4(8) . . ?
C23 C28 C27 119.0(8) . . ?
C23 C28 C29 122.9(8) . . ?
C27 C28 C29 118.1(8) . . ?
N3 C29 C28 126.8(8) . . ?
N3 C30 C31 106.7(6) . . ?
N4 C31 C30 106.3(7) . . ?
N4 C32 C33 124.3(8) . . ?
C34 C33 C38 120.1(8) . . ?
C34 C33 C32 118.2(8) . . ?
C38 C33 C32 121.6(7) . . ?
C35 C34 C33 121.5(9) . . ?
C36 C35 C34 118.1(10) . . ?
C35 C36 C37 122.6(9) . . ?
C38 C37 C36 119.5(9) . . ?
O6 C38 C37 119.0(7) . . ?
O6 C38 C33 122.8(7) . . ?
C37 C38 C33 118.0(7) . . ?
O9 C39 C44 124.9(8) . . ?
O9 C39 C40 118.3(9) . . ?
C44 C39 C40 116.8(9) . . ?
C41 C40 C39 120.2(10) . . ?
C42 C41 C40 122.2(10) . . ?
C41 C42 C43 118.4(10) . . ?
C44 C43 C42 121.5(10) . . ?
C43 C44 C39 120.9(9) . . ?
C43 C44 C45 119.0(9) . . ?
C39 C44 C45 120.0(9) . . ?
N5 C45 C44 128.5(9) . . ?
C47 C46 N5 109.3(10) . . ?
C46 C47 N6 115.3(10) . . ?
N6 C48 C49 124.8(8) . . ?
C54 C49 C50 118.4(9) . . ?
C54 C49 C48 121.7(9) . . ?
C50 C49 C48 119.7(9) . . ?
C51 C50 C49 124.1(9) . . ?
C50 C51 C52 115.8(9) . . ?
C53 C52 C51 122.2(10) . . ?
C52 C53 C54 122.3(10) . . ?
O10 C54 C53 119.4(9) . . ?
O10 C54 C49 123.5(9) . . ?
C53 C54 C49 117.2(9) . . ?
O11 C55 C56 119.2(8) . . ?
O11 C55 C60 123.0(8) . . ?
C56 C55 C60 117.8(8) . . ?
C57 C56 C55 120.7(8) . . ?
C56 C57 C58 121.5(9) . . ?
C59 C58 C57 118.7(9) . . ?
C58 C59 C60 121.7(9) . . ?
C59 C60 C55 119.6(9) . . ?
C59 C60 C61 118.4(8) . . ?
C55 C60 C61 122.0(8) . . ?
N7 C61 C60 126.0(7) . . ?
N7 C62 C63 107.3(6) . . ?
N8 C63 C62 106.9(6) . . ?
N8 C64 C65 124.8(8) . . ?
C66 C65 C64 118.8(8) . . ?
C66 C65 C70 119.6(7) . . ?
C64 C65 C70 121.6(7) . . ?
C67 C66 C65 121.4(9) . . ?
C66 C67 C68 119.2(8) . . ?
C67 C68 C69 121.5(8) . . ?
C68 C69 C70 120.4(8) . . ?
O12 C70 C69 119.4(7) . . ?
O12 C70 C65 122.7(7) . . ?
C69 C70 C65 117.9(7) . . ?
C76 C71 C72 121.0(8) . . ?
C76 C71 Se2 118.9(6) . . ?
C72 C71 Se2 120.1(6) . . ?
C73 C72 C71 119.3(9) . . ?
C72 C73 C74 118.4(9) . . ?
C75 C74 C73 121.6(9) . . ?
C75 C74 Cl2 120.0(8) . . ?
C73 C74 Cl2 118.4(8) . . ?
C74 C75 C76 120.3(9) . . ?
C71 C76 C75 119.3(8) . . ?
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 1.676(5) . ?
Se1 O1 1.698(5) . ?
Se1 C4 1.922(8) . ?
Se2 O8 1.665(5) . ?
Se2 O7 1.697(5) . ?
Se2 C71 1.927(8) . ?
Mn1 O3 1.875(5) . ?
Mn1 O4 1.879(5) . ?
Mn1 N2 1.982(6) . ?
Mn1 N1 1.983(7) . ?
Mn1 O1 2.062(5) . ?
Mn2 O5 1.865(5) . ?
Mn2 O6 1.906(4) . ?
Mn2 N3 1.986(6) . ?
Mn2 N4 1.986(7) . ?
Mn2 O2 2.105(5) . ?
Mn2 O6 2.519(5) 2_665 ?
Mn3 O10 1.864(6) . ?
Mn3 O9 1.894(5) . ?
Mn3 N6 1.963(7) . ?
Mn3 N5 1.988(8) . ?
Mn3 O7 2.033(5) . ?
Mn4 O11 1.856(6) . ?
Mn4 O12 1.916(5) . ?
Mn4 N8 1.983(7) . ?
Mn4 N7 1.985(6) . ?
Mn4 O8 2.042(5) . ?
Cl1 C1 1.744(9) . ?
Cl2 C74 1.735(9) . ?
Cl3 O14 1.402(7) . ?
Cl3 O16 1.412(8) . ?
Cl3 O15 1.419(6) . ?
Cl3 O13 1.429(6) . ?
Cl4 O17 1.268(9) . ?
Cl4 O19 1.296(12) . ?
Cl4 O18 1.345(10) . ?
Cl4 O20 1.420(7) . ?
O3 C7 1.329(9) . ?
O4 C22 1.349(9) . ?
O5 C23 1.321(8) . ?
O6 C38 1.357(8) . ?
O6 Mn2 2.519(5) 2_665 ?
O9 C39 1.311(10) . ?
O10 C54 1.322(10) . ?
O11 C55 1.322(9) . ?
O12 C70 1.321(8) . ?
N1 C13 1.287(10) . ?
N1 C14 1.461(9) . ?
N2 C16 1.275(10) . ?
N2 C15 1.496(10) . ?
N3 C29 1.300(9) . ?
N3 C30 1.449(9) . ?
N4 C32 1.271(9) . ?
N4 C31 1.479(9) . ?
N5 C45 1.260(10) . ?
N5 C46 1.468(11) . ?
N6 C48 1.273(10) . ?
N6 C47 1.456(12) . ?
N7 C61 1.270(10) . ?
N7 C62 1.504(9) . ?
N8 C64 1.289(9) . ?
N8 C63 1.473(9) . ?
C1 C6 1.354(11) . ?
C1 C2 1.369(11) . ?
C2 C3 1.396(10) . ?
C3 C4 1.398(10) . ?
C4 C5 1.380(10) . ?
C5 C6 1.376(10) . ?
C7 C8 1.386(10) . ?
C7 C12 1.423(11) . ?
C8 C9 1.365(12) . ?
C9 C10 1.400(12) . ?
C10 C11 1.373(11) . ?
C11 C12 1.397(11) . ?
C12 C13 1.429(11) . ?
C14 C15 1.511(11) . ?
C16 C17 1.429(11) . ?
C17 C18 1.408(11) . ?
C17 C22 1.416(10) . ?
C18 C19 1.325(12) . ?
C19 C20 1.413(12) . ?
C20 C21 1.381(12) . ?
C21 C22 1.361(11) . ?
C23 C24 1.403(11) . ?
C23 C28 1.410(10) . ?
C24 C25 1.376(11) . ?
C25 C26 1.394(11) . ?
C26 C27 1.385(11) . ?
C27 C28 1.411(11) . ?
C28 C29 1.418(11) . ?
C30 C31 1.532(11) . ?
C32 C33 1.456(10) . ?
C33 C34 1.405(10) . ?
C33 C38 1.414(11) . ?
C34 C35 1.369(12) . ?
C35 C36 1.368(13) . ?
C36 C37 1.409(12) . ?
C37 C38 1.388(10) . ?
C39 C44 1.411(11) . ?
C39 C40 1.420(11) . ?
C40 C41 1.376(12) . ?
C41 C42 1.373(13) . ?
C42 C43 1.377(12) . ?
C43 C44 1.376(11) . ?
C44 C45 1.423(11) . ?
C46 C47 1.421(8) . ?
C48 C49 1.441(12) . ?
C49 C54 1.412(11) . ?
C49 C50 1.413(11) . ?
C50 C51 1.357(12) . ?
C51 C52 1.418(12) . ?
C52 C53 1.340(12) . ?
C53 C54 1.404(12) . ?
C55 C56 1.383(11) . ?
C55 C60 1.420(10) . ?
C56 C57 1.372(11) . ?
C57 C58 1.384(11) . ?
C58 C59 1.353(11) . ?
C59 C60 1.388(11) . ?
C60 C61 1.442(11) . ?
C62 C63 1.505(11) . ?
C64 C65 1.430(10) . ?
C65 C66 1.396(11) . ?
C65 C70 1.434(10) . ?
C66 C67 1.372(10) . ?
C67 C68 1.379(11) . ?
C68 C69 1.392(11) . ?
C69 C70 1.397(9) . ?
C71 C76 1.367(10) . ?
C71 C72 1.389(10) . ?
C72 C73 1.385(11) . ?
C73 C74 1.398(12) . ?
C74 C75 1.338(11) . ?
C75 C76 1.385(10) . ?
