#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:45:40 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062424.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_7062424
loop_
_publ_author_name
'Dasgupta, Sanchari'
'Karim, Suhana'
'Khatua, Somanjana'
'Adhikary, Amit'
'Acharya, Krishnendu'
'Zangrando, Ennio'
'Maity, Suvendu'
'Das, Debasis'
_publ_section_title
;
 Unprecedented pseudo-zeroth-order kinetics of the catecholase-like
 activity of mixed-valence MnIIMn2III complexes
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9681
_journal_page_last               9691
_journal_paper_doi               10.1039/D2NJ06357C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C30 H40 Br2 Mn3 N2 O14, 5(H2 O)'
_chemical_formula_sum            'C30 H50 Br2 Mn3 N2 O19'
_chemical_formula_weight         1067.36
_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
;
2019-05-17 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.945(5)
_cell_angle_beta                 90.352(5)
_cell_angle_gamma                108.241(5)
_cell_formula_units_Z            2
_cell_length_a                   10.981(5)
_cell_length_b                   11.954(5)
_cell_length_c                   17.826(5)
_cell_measurement_reflns_used    3287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.05
_cell_volume                     2176.5(15)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31467
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.154
_diffrn_reflns_theta_max         25.154
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7641
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+2.2998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4840
_reflns_number_total             7641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj06357c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062424--7062425.cif.
;
_cod_database_code               7062424
_shelx_shelxl_version_number     2014/7
_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'
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
Mn1 Mn 1.03403(7) 0.56325(6) 0.30817(4) 0.0299(2) Uani 1 1 d . . . . .
Mn2 Mn 0.91857(7) 0.25276(6) 0.23531(4) 0.0300(2) Uani 1 1 d . . . . .
Mn3 Mn 0.82153(7) -0.05589(6) 0.16269(4) 0.0292(2) Uani 1 1 d . . . . .
Br1 Br 1.45896(9) 1.19188(6) 0.43873(5) 0.0865(3) Uani 1 1 d . . . . .
Br2 Br 0.42870(8) -0.70096(5) 0.06937(4) 0.0697(2) Uani 1 1 d . . . . .
O1W O 0.9911(5) 0.6001(4) 0.4360(2) 0.0495(12) Uani 1 1 d . . . . .
H22 H 1.041(7) 0.617(6) 0.470(4) 0.074 Uiso 1 1 d . U . . .
H21 H 0.953(7) 0.642(6) 0.446(4) 0.074 Uiso 1 1 d . U . . .
O2W O 0.8347(4) -0.0808(3) 0.0305(2) 0.0463(10) Uani 1 1 d D . . . .
H11 H 0.896(4) -0.108(5) 0.016(3) 0.069 Uiso 1 1 d D U . . .
H12 H 0.866(6) -0.011(3) 0.024(3) 0.069 Uiso 1 1 d D U . . .
O1 O 1.0501(3) 0.7240(3) 0.30526(19) 0.0400(9) Uani 1 1 d . . . . .
O2 O 0.8284(3) -0.2122(3) 0.15842(19) 0.0381(9) Uani 1 1 d . . . . .
O3 O 1.0357(3) 0.4099(3) 0.31503(17) 0.0318(8) Uani 1 1 d . . . . .
O4 O 0.7983(3) 0.0930(3) 0.16077(17) 0.0292(8) Uani 1 1 d . . . . .
N1 N 1.2191(4) 0.6107(4) 0.3459(2) 0.0333(10) Uani 1 1 d . . . . .
N2 N 0.6306(4) -0.1173(3) 0.1460(2) 0.0309(10) Uani 1 1 d . . . . .
C1 C 1.1413(5) 0.8239(4) 0.3374(3) 0.0341(12) Uani 1 1 d . . . . .
C2 C 1.1189(6) 0.9342(5) 0.3400(3) 0.0466(15) Uani 1 1 d . . . . .
H2 H 1.0402 0.9345 0.3207 0.056 Uiso 1 1 calc R U . . .
C3 C 1.2118(7) 1.0415(5) 0.3705(3) 0.0535(17) Uani 1 1 d . . . . .
H3 H 1.1953 1.1136 0.3720 0.064 Uiso 1 1 calc R U . . .
C4 C 1.3297(6) 1.0425(5) 0.3990(3) 0.0501(16) Uani 1 1 d . . . . .
C5 C 1.3544(6) 0.9372(5) 0.3983(3) 0.0444(14) Uani 1 1 d . . . . .
H5 H 1.4336 0.9391 0.4183 0.053 Uiso 1 1 calc R U . . .
C6 C 1.2612(5) 0.8258(4) 0.3677(3) 0.0374(13) Uani 1 1 d . . . . .
C7 C 1.2934(5) 0.7194(5) 0.3694(3) 0.0402(13) Uani 1 1 d . . . . .
H7 H 1.3755 0.7296 0.3894 0.048 Uiso 1 1 calc R U . . .
C8 C 1.2613(5) 0.5042(5) 0.3497(3) 0.0362(13) Uani 1 1 d . . . . .
C9 C 1.3096(6) 0.4648(5) 0.2728(3) 0.0516(16) Uani 1 1 d . . . . .
H9A H 1.2434 0.4485 0.2330 0.077 Uiso 1 1 calc R U . . .
H9B H 1.3319 0.3933 0.2730 0.077 Uiso 1 1 calc R U . . .
H9C H 1.3841 0.5276 0.2637 0.077 Uiso 1 1 calc R U . . .
C10 C 1.3633(6) 0.5283(5) 0.4149(3) 0.0561(17) Uani 1 1 d . . . . .
H10A H 1.4445 0.5775 0.4019 0.084 Uiso 1 1 calc R U . . .
H10B H 1.3707 0.4533 0.4227 0.084 Uiso 1 1 calc R U . . .
H10C H 1.3385 0.5691 0.4611 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7375(5) -0.3173(4) 0.1382(3) 0.0341(12) Uani 1 1 d . . . . .
C12 C 0.7719(6) -0.4225(5) 0.1287(3) 0.0429(14) Uani 1 1 d . . . . .
H12A H 0.8579 -0.4158 0.1367 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6825(6) -0.5353(5) 0.1078(3) 0.0432(14) Uani 1 1 d . . . . .
H13 H 0.7079 -0.6036 0.1008 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5547(6) -0.5453(5) 0.0974(3) 0.0433(14) Uani 1 1 d . . . . .
C15 C 0.5166(6) -0.4462(5) 0.1063(3) 0.0439(14) Uani 1 1 d . . . . .
H15 H 0.4299 -0.4551 0.0989 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6068(5) -0.3306(4) 0.1265(3) 0.0345(12) Uani 1 1 d . . . . .
C17 C 0.5619(5) -0.2279(5) 0.1319(3) 0.0377(13) Uani 1 1 d . . . . .
H17 H 0.4737 -0.2443 0.1242 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5710(5) -0.0197(4) 0.1476(3) 0.0345(12) Uani 1 1 d . . . . .
C19 C 0.5402(6) 0.0210(5) 0.2296(3) 0.0504(15) Uani 1 1 d . . . . .
H19A H 0.4782 -0.0449 0.2458 0.076 Uiso 1 1 calc R U . . .
H19B H 0.5058 0.0861 0.2318 0.076 Uiso 1 1 calc R U . . .
H19C H 0.6174 0.0475 0.2627 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4534(5) -0.0570(5) 0.0919(3) 0.0473(15) Uani 1 1 d . . . . .
H20A H 0.4705 -0.0985 0.0436 0.071 Uiso 1 1 calc R U . . .
H20B H 0.4336 0.0132 0.0848 0.071 Uiso 1 1 calc R U . . .
H20C H 0.3816 -0.1093 0.1122 0.071 Uiso 1 1 calc R U . . .
C21 C 1.1400(5) 0.4104(4) 0.3636(3) 0.0365(13) Uani 1 1 d . . . . .
H21A H 1.1515 0.3319 0.3530 0.044 Uiso 1 1 calc R U . . .
H21B H 1.1210 0.4278 0.4168 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6788(5) 0.0795(4) 0.1228(3) 0.0353(12) Uani 1 1 d . . . . .
H22A H 0.6842 0.0598 0.0679 0.042 Uiso 1 1 calc R U . . .
H22B H 0.6601 0.1548 0.1350 0.042 Uiso 1 1 calc R U . . .
O5 O 0.8231(4) -0.0280(3) 0.28927(18) 0.0405(9) Uani 1 1 d . . . . .
O6 O 0.8647(4) 0.1683(3) 0.33400(18) 0.0455(10) Uani 1 1 d . . . . .
O7 O 1.0074(3) -0.0056(3) 0.1663(2) 0.0417(9) Uani 1 1 d . . . . .
O8 O 1.0795(4) 0.1878(3) 0.2233(2) 0.0550(11) Uani 1 1 d . . . . .
O9 O 1.0640(4) 0.5361(3) 0.18599(18) 0.0407(9) Uani 1 1 d . . . . .
O10 O 0.9778(4) 0.3402(3) 0.13768(19) 0.0465(10) Uani 1 1 d . . . . .
O11 O 0.8472(3) 0.5231(3) 0.29542(19) 0.0376(9) Uani 1 1 d . . . . .
O12 O 0.7637(3) 0.3248(3) 0.2521(2) 0.0436(9) Uani 1 1 d . . . . .
C31 C 0.8356(5) 0.0630(5) 0.3420(3) 0.0399(13) Uani 1 1 d . . . . .
C32 C 0.8141(9) 0.0402(6) 0.4219(3) 0.096(3) Uani 1 1 d . . . . .
H32A H 0.7922 -0.0444 0.4208 0.144 Uiso 1 1 calc R U . . .
H32B H 0.8912 0.0826 0.4544 0.144 Uiso 1 1 calc R U . . .
H32C H 0.7452 0.0681 0.4416 0.144 Uiso 1 1 calc R U . . .
C33 C 1.0961(5) 0.0933(5) 0.1921(3) 0.0339(12) Uani 1 1 d . . . . .
C34 C 1.2296(5) 0.0898(5) 0.1810(3) 0.0499(15) Uani 1 1 d . . . . .
H34A H 1.2494 0.0950 0.1292 0.075 Uiso 1 1 calc R U . . .
H34B H 1.2360 0.0158 0.1913 0.075 Uiso 1 1 calc R U . . .
H34C H 1.2891 0.1564 0.2155 0.075 Uiso 1 1 calc R U . . .
C35 C 1.0474(5) 0.4448(5) 0.1342(3) 0.0372(13) Uani 1 1 d . . . . .
C36 C 1.1165(7) 0.4593(6) 0.0621(3) 0.068(2) Uani 1 1 d . . . . .
H36A H 1.1603 0.5431 0.0639 0.101 Uiso 1 1 calc R U . . .
H36B H 1.0554 0.4276 0.0185 0.101 Uiso 1 1 calc R U . . .
H36C H 1.1779 0.4167 0.0581 0.101 Uiso 1 1 calc R U . . .
C37 C 0.7540(5) 0.4242(5) 0.2798(3) 0.0329(12) Uani 1 1 d . . . . .
C38 C 0.6255(5) 0.4330(5) 0.2989(4) 0.0554(16) Uani 1 1 d . . . . .
H38A H 0.5601 0.3667 0.2680 0.083 Uiso 1 1 calc R U . . .
H38B H 0.6189 0.5072 0.2891 0.083 Uiso 1 1 calc R U . . .
H38C H 0.6145 0.4307 0.3521 0.083 Uiso 1 1 calc R U . . .
O3W O 0.9462(5) 0.1548(3) 0.0063(2) 0.0579(12) Uani 1 1 d D . . . .
H31 H 0.960(6) 0.212(4) 0.045(2) 0.087 Uiso 1 1 d D U . . .
H32 H 0.909(6) 0.174(5) -0.028(2) 0.087 Uiso 1 1 d D U . . .
O4W O 0.8958(5) 0.2281(4) -0.1317(3) 0.0663(12) Uani 1 1 d D . . . .
H41 H 0.895(7) 0.289(4) -0.148(4) 0.099 Uiso 1 1 d D U . . .
H42 H 0.947(6) 0.199(6) -0.155(4) 0.099 Uiso 1 1 d D U . . .
O5W O 0.7580(6) 0.7416(4) 0.3297(3) 0.0806(15) Uani 1 1 d D . . . .
H51 H 0.800(7) 0.702(6) 0.304(4) 0.121 Uiso 1 1 d D U . . .
H52 H 0.777(8) 0.809(3) 0.318(4) 0.121 Uiso 1 1 d D U . . .
O6W O 1.1703(5) 0.6441(4) 0.5527(2) 0.0575(12) Uani 1 1 d . . . . .
H62 H 1.137(7) 0.581(5) 0.557(4) 0.086 Uiso 1 1 d D U . . .
H61 H 1.162(7) 0.699(5) 0.584(4) 0.086 Uiso 1 1 d D U . . .
O7W O 0.8266(10) 0.7318(9) 0.4718(5) 0.149(5) Uani 1 1 d . . . . .
H71 H 0.770(13) 0.732(12) 0.434(8) 0.224 Uiso 1 1 d . U . . .
H72 H 0.882(17) 0.781(16) 0.468(10) 0.224 Uiso 1 1 d . 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O3 Mn1 O1 174.11(15) . . ?
O3 Mn1 O11 96.69(14) . . ?
O1 Mn1 O11 89.00(15) . . ?
O3 Mn1 N1 82.91(15) . . ?
O1 Mn1 N1 91.21(16) . . ?
O11 Mn1 N1 167.36(15) . . ?
O3 Mn1 O9 93.16(13) . . ?
O1 Mn1 O9 87.76(14) . . ?
O11 Mn1 O9 95.70(14) . . ?
N1 Mn1 O9 96.94(15) . . ?
O3 Mn1 O1W 90.37(15) . . ?
O1 Mn1 O1W 89.02(15) . . ?
O11 Mn1 O1W 81.06(15) . . ?
N1 Mn1 O1W 86.31(16) . . ?
O9 Mn1 O1W 175.47(14) . . ?
O12 Mn2 O8 176.99(13) . . ?
O12 Mn2 O4 91.80(13) . . ?
O8 Mn2 O4 91.15(13) . . ?
O12 Mn2 O3 87.72(13) . . ?
O8 Mn2 O3 89.30(13) . . ?
O4 Mn2 O3 177.22(13) . . ?
O12 Mn2 O6 89.10(15) . . ?
O8 Mn2 O6 90.29(16) . . ?
O4 Mn2 O6 90.08(13) . . ?
O3 Mn2 O6 87.18(13) . . ?
O12 Mn2 O10 91.68(15) . . ?
O8 Mn2 O10 88.86(16) . . ?
O4 Mn2 O10 91.19(13) . . ?
O3 Mn2 O10 91.56(13) . . ?
O6 Mn2 O10 178.48(15) . . ?
O2 Mn3 O4 174.04(14) . . ?
O2 Mn3 O7 86.25(15) . . ?
O4 Mn3 O7 98.82(14) . . ?
O2 Mn3 N2 91.36(16) . . ?
O4 Mn3 N2 83.24(15) . . ?
O7 Mn3 N2 173.13(15) . . ?
O2 Mn3 O5 89.82(13) . . ?
O4 Mn3 O5 93.13(13) . . ?
O7 Mn3 O5 91.68(14) . . ?
N2 Mn3 O5 94.76(15) . . ?
O2 Mn3 O2W 90.01(14) . . ?
O4 Mn3 O2W 87.38(14) . . ?
O7 Mn3 O2W 84.51(15) . . ?
N2 Mn3 O2W 89.05(15) . . ?
O5 Mn3 O2W 176.19(14) . . ?
Mn1 O1W H22 125(5) . . ?
Mn1 O1W H21 115(6) . . ?
H22 O1W H21 105(7) . . ?
Mn3 O2W H11 112(4) . . ?
Mn3 O2W H12 104(4) . . ?
H11 O2W H12 99(6) . . ?
C1 O1 Mn1 129.3(3) . . ?
C11 O2 Mn3 130.1(3) . . ?
C21 O3 Mn1 113.7(3) . . ?
C21 O3 Mn2 123.7(3) . . ?
Mn1 O3 Mn2 120.95(15) . . ?
C22 O4 Mn3 112.3(3) . . ?
C22 O4 Mn2 125.9(3) . . ?
Mn3 O4 Mn2 119.73(15) . . ?
C7 N1 C8 122.2(4) . . ?
C7 N1 Mn1 125.2(4) . . ?
C8 N1 Mn1 112.5(3) . . ?
C17 N2 C18 121.0(4) . . ?
C17 N2 Mn3 125.4(4) . . ?
C18 N2 Mn3 113.5(3) . . ?
O1 C1 C2 118.3(5) . . ?
O1 C1 C6 123.2(5) . . ?
C2 C1 C6 118.5(5) . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 Br1 119.8(5) . . ?
C3 C4 Br1 119.7(4) . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 117.6(5) . . ?
C1 C6 C7 123.2(5) . . ?
N1 C7 C6 125.9(5) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C21 103.7(4) . . ?
N1 C8 C9 108.2(4) . . ?
C21 C8 C9 110.7(4) . . ?
N1 C8 C10 113.4(4) . . ?
C21 C8 C10 109.6(5) . . ?
C9 C8 C10 111.0(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C16 123.7(4) . . ?
O2 C11 C12 118.8(5) . . ?
C16 C11 C12 117.5(5) . . ?
C13 C12 C11 122.1(6) . . ?
C13 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 Br2 119.2(5) . . ?
C13 C14 Br2 119.6(4) . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.7(5) . . ?
C11 C16 C17 121.9(5) . . ?
C15 C16 C17 118.4(5) . . ?
N2 C17 C16 126.8(5) . . ?
N2 C17 H17 116.6 . . ?
C16 C17 H17 116.6 . . ?
N2 C18 C20 113.2(4) . . ?
N2 C18 C19 108.7(4) . . ?
C20 C18 C19 111.7(4) . . ?
N2 C18 C22 102.5(4) . . ?
C20 C18 C22 109.8(4) . . ?
C19 C18 C22 110.7(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C8 109.7(4) . . ?
O3 C21 H21A 109.7 . . ?
C8 C21 H21A 109.7 . . ?
O3 C21 H21B 109.7 . . ?
C8 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O4 C22 C18 110.5(4) . . ?
O4 C22 H22A 109.6 . . ?
C18 C22 H22A 109.6 . . ?
O4 C22 H22B 109.6 . . ?
C18 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C31 O5 Mn3 133.7(3) . . ?
C31 O6 Mn2 132.7(3) . . ?
C33 O7 Mn3 134.1(3) . . ?
C33 O8 Mn2 135.2(4) . . ?
C35 O9 Mn1 133.8(3) . . ?
C35 O10 Mn2 131.8(3) . . ?
C37 O11 Mn1 133.9(3) . . ?
C37 O12 Mn2 135.3(4) . . ?
O6 C31 O5 126.0(5) . . ?
O6 C31 C32 117.2(5) . . ?
O5 C31 C32 116.7(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 O7 125.6(5) . . ?
O8 C33 C34 119.5(5) . . ?
O7 C33 C34 114.9(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 C35 O10 125.0(5) . . ?
O9 C35 C36 118.3(5) . . ?
O10 C35 C36 116.8(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C37 O11 125.4(5) . . ?
O12 C37 C38 119.1(5) . . ?
O11 C37 C38 115.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H31 O3W H32 106(3) . . ?
H41 O4W H42 109(3) . . ?
H51 O5W H52 108(3) . . ?
H62 O6W H61 119(7) . . ?
H71 O7W H72 102(10) . . ?
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
Mn1 O3 1.865(3) . ?
Mn1 O1 1.884(3) . ?
Mn1 O11 1.956(4) . ?
Mn1 N1 2.005(4) . ?
Mn1 O9 2.183(3) . ?
Mn1 O1W 2.317(4) . ?
Mn2 O12 2.132(4) . ?
Mn2 O8 2.139(4) . ?
Mn2 O4 2.143(3) . ?
Mn2 O3 2.157(3) . ?
Mn2 O6 2.186(4) . ?
Mn2 O10 2.197(4) . ?
Mn3 O2 1.881(3) . ?
Mn3 O4 1.881(3) . ?
Mn3 O7 1.936(4) . ?
Mn3 N2 1.992(4) . ?
Mn3 O5 2.217(3) . ?
Mn3 O2W 2.329(4) . ?
Br1 C4 1.904(6) . ?
Br2 C14 1.912(5) . ?
O1W H22 0.77(6) . ?
O1W H21 0.74(7) . ?
O2W H11 0.85(2) . ?
O2W H12 0.83(2) . ?
O1 C1 1.320(6) . ?
O2 C11 1.321(6) . ?
O3 C21 1.430(5) . ?
O4 C22 1.422(6) . ?
N1 C7 1.286(6) . ?
N1 C8 1.497(6) . ?
N2 C17 1.276(6) . ?
N2 C18 1.502(6) . ?
C1 C2 1.407(7) . ?
C1 C6 1.411(7) . ?
C2 C3 1.375(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(8) . ?
C5 C6 1.409(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(7) . ?
C7 H7 0.9300 . ?
C8 C21 1.506(7) . ?
C8 C9 1.518(7) . ?
C8 C10 1.530(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.403(7) . ?
C11 C12 1.403(7) . ?
C12 C13 1.378(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(7) . ?
C15 C16 1.404(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.447(7) . ?
C17 H17 0.9300 . ?
C18 C20 1.519(7) . ?
C18 C19 1.525(7) . ?
C18 C22 1.527(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O5 C31 1.265(6) . ?
O6 C31 1.235(6) . ?
O7 C33 1.275(6) . ?
O8 C33 1.229(6) . ?
O9 C35 1.253(6) . ?
O10 C35 1.258(6) . ?
O11 C37 1.279(6) . ?
O12 C37 1.235(6) . ?
C31 C32 1.507(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.492(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.507(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.484(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O3W H31 0.845(19) . ?
O3W H32 0.848(19) . ?
O4W H41 0.84(2) . ?
O4W H42 0.83(2) . ?
O5W H51 0.84(2) . ?
O5W H52 0.83(2) . ?
O6W H62 0.75(6) . ?
O6W H61 0.81(6) . ?
O7W H71 0.92(13) . ?
O7W H72 0.71(18) . ?
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
O11 Mn1 O1 C1 151.6(4) . . . . ?
N1 Mn1 O1 C1 -15.8(4) . . . . ?
O9 Mn1 O1 C1 -112.7(4) . . . . ?
O1W Mn1 O1 C1 70.5(4) . . . . ?
O7 Mn3 O2 C11 -163.6(4) . . . . ?
N2 Mn3 O2 C11 9.9(4) . . . . ?
O5 Mn3 O2 C11 104.7(4) . . . . ?
O2W Mn3 O2 C11 -79.1(4) . . . . ?
O11 Mn1 O3 C21 -147.8(3) . . . . ?
N1 Mn1 O3 C21 19.5(3) . . . . ?
O9 Mn1 O3 C21 116.1(3) . . . . ?
O1W Mn1 O3 C21 -66.7(3) . . . . ?
O11 Mn1 O3 Mn2 46.2(2) . . . . ?
N1 Mn1 O3 Mn2 -146.5(2) . . . . ?
O9 Mn1 O3 Mn2 -49.9(2) . . . . ?
O1W Mn1 O3 Mn2 127.3(2) . . . . ?
O7 Mn3 O4 C22 152.0(3) . . . . ?
N2 Mn3 O4 C22 -21.4(3) . . . . ?
O5 Mn3 O4 C22 -115.9(3) . . . . ?
O2W Mn3 O4 C22 67.9(3) . . . . ?
O7 Mn3 O4 Mn2 -43.5(2) . . . . ?
N2 Mn3 O4 Mn2 143.1(2) . . . . ?
O5 Mn3 O4 Mn2 48.70(19) . . . . ?
O2W Mn3 O4 Mn2 -127.52(19) . . . . ?
Mn1 O1 C1 C2 -167.2(4) . . . . ?
Mn1 O1 C1 C6 14.4(7) . . . . ?
O1 C1 C2 C3 -177.9(5) . . . . ?
C6 C1 C2 C3 0.6(8) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C2 C3 C4 C5 -1.1(9) . . . . ?
C2 C3 C4 Br1 178.4(4) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
Br1 C4 C5 C6 -178.6(4) . . . . ?
C4 C5 C6 C1 0.0(8) . . . . ?
C4 C5 C6 C7 -179.5(5) . . . . ?
O1 C1 C6 C5 177.6(5) . . . . ?
C2 C1 C6 C5 -0.8(7) . . . . ?
O1 C1 C6 C7 -2.9(8) . . . . ?
C2 C1 C6 C7 178.7(5) . . . . ?
C8 N1 C7 C6 179.8(5) . . . . ?
Mn1 N1 C7 C6 -5.1(7) . . . . ?
C5 C6 C7 N1 178.1(5) . . . . ?
C1 C6 C7 N1 -1.4(8) . . . . ?
C7 N1 C8 C21 147.1(5) . . . . ?
Mn1 N1 C8 C21 -28.6(4) . . . . ?
C7 N1 C8 C9 -95.3(5) . . . . ?
Mn1 N1 C8 C9 89.0(4) . . . . ?
C7 N1 C8 C10 28.4(7) . . . . ?
Mn1 N1 C8 C10 -147.3(4) . . . . ?
Mn3 O2 C11 C16 -10.5(7) . . . . ?
Mn3 O2 C11 C12 170.3(3) . . . . ?
O2 C11 C12 C13 179.9(5) . . . . ?
C16 C11 C12 C13 0.7(7) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C12 C13 C14 C15 1.1(8) . . . . ?
C12 C13 C14 Br2 -179.4(4) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
Br2 C14 C15 C16 -179.7(4) . . . . ?
O2 C11 C16 C15 -179.0(5) . . . . ?
C12 C11 C16 C15 0.2(7) . . . . ?
O2 C11 C16 C17 3.4(7) . . . . ?
C12 C11 C16 C17 -177.5(4) . . . . ?
C14 C15 C16 C11 -0.4(8) . . . . ?
C14 C15 C16 C17 177.3(5) . . . . ?
C18 N2 C17 C16 178.2(4) . . . . ?
Mn3 N2 C17 C16 1.3(7) . . . . ?
C11 C16 C17 N2 1.1(8) . . . . ?
C15 C16 C17 N2 -176.6(5) . . . . ?
C17 N2 C18 C20 -32.3(6) . . . . ?
Mn3 N2 C18 C20 144.9(4) . . . . ?
C17 N2 C18 C19 92.4(5) . . . . ?
Mn3 N2 C18 C19 -90.4(4) . . . . ?
C17 N2 C18 C22 -150.5(4) . . . . ?
Mn3 N2 C18 C22 26.7(4) . . . . ?
Mn1 O3 C21 C8 -42.1(5) . . . . ?
Mn2 O3 C21 C8 123.5(3) . . . . ?
N1 C8 C21 O3 43.7(5) . . . . ?
C9 C8 C21 O3 -72.1(5) . . . . ?
C10 C8 C21 O3 165.1(4) . . . . ?
Mn3 O4 C22 C18 43.8(4) . . . . ?
Mn2 O4 C22 C18 -119.7(4) . . . . ?
N2 C18 C22 O4 -43.8(5) . . . . ?
C20 C18 C22 O4 -164.3(4) . . . . ?
C19 C18 C22 O4 71.9(5) . . . . ?
Mn2 O6 C31 O5 -4.2(9) . . . . ?
Mn2 O6 C31 C32 175.1(5) . . . . ?
Mn3 O5 C31 O6 -8.2(9) . . . . ?
Mn3 O5 C31 C32 172.4(5) . . . . ?
Mn2 O8 C33 O7 -12.6(9) . . . . ?
Mn2 O8 C33 C34 166.4(4) . . . . ?
Mn3 O7 C33 O8 -0.3(8) . . . . ?
Mn3 O7 C33 C34 -179.3(4) . . . . ?
Mn1 O9 C35 O10 18.2(8) . . . . ?
Mn1 O9 C35 C36 -161.0(4) . . . . ?
Mn2 O10 C35 O9 -26.4(8) . . . . ?
Mn2 O10 C35 C36 152.8(4) . . . . ?
Mn2 O12 C37 O11 13.6(8) . . . . ?
Mn2 O12 C37 C38 -164.9(4) . . . . ?
Mn1 O11 C37 O12 -16.8(8) . . . . ?
Mn1 O11 C37 C38 161.7(4) . . . . ?
