# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 872936'
loop_
_audit_author_name
_audit_author_address
'Dr. Arpan Hazra'
;Technische Universitat Dresden
Germany
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 Br3 Mn3 N4 O16'
_chemical_formula_weight         1181.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.165(4)
_cell_length_b                   9.981(3)
_cell_length_c                   25.338(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.27(2)
_cell_angle_gamma                90
_cell_volume                     4594(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2428
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      21.98

_exptl_crystal_description       needle
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.007
_exptl_absorpt_coefficient_mu    3.491
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51273
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.121
_diffrn_reflns_theta_max         22.028
_diffrn_reflns_theta_full        22.028
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5652
_reflns_number_gt                4595
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0597P)²+8.8701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   NOREF
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5652
_refine_ls_number_parameters     612
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_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
Mn1 Mn 0.24543(4) -0.01849(7) 0.10878(3) 0.0352(2) Uani 1 1 d . . . . .
Mn2 Mn 0.25122(3) 0.05579(6) 0.24881(2) 0.0294(2) Uani 1 1 d . . . . .
Mn3 Mn 0.25257(4) 0.14350(7) 0.38740(3) 0.0356(2) Uani 1 1 d . . . . .
Br1 Br 0.41764(9) 0.2857(2) 0.04449(6) 0.0972(8) Uani 0.437(2) 1 d . . P . .
Br1A Br 0.53997(9) 0.4455(2) 0.05107(6) 0.0985(8) Uani 0.442(2) 1 d . . P A 1
Br1B Br 0.4904(4) 0.0795(13) 0.2575(4) 0.184(6) Uani 0.122(2) 1 d . . P B 2
Br2 Br -0.08534(7) 0.32179(19) 0.04833(5) 0.1402(9) Uani 0.635(2) 1 d . . P . .
Br2A Br 0.04740(15) 0.2073(4) 0.04651(10) 0.1157(16) Uani 0.273(2) 1 d . . P C
3
Br2B Br -0.0217(6) 0.4840(16) 0.2752(4) 0.160(7) Uani 0.092(2) 1 d . . P D 4
Br3 Br 0.40503(6) 0.56951(10) 0.17596(5) 0.0635(4) Uani 0.5221(15) 1 d . . P .
.
Br3A Br 0.09347(7) 0.54946(11) 0.31801(5) 0.0632(5) Uani 0.4774(15) 1 d . . P E
5
N1 N 0.2727(4) -0.1209(7) -0.0446(2) 0.104(2) Uani 1 1 d . . . . .
N2 N 0.0267(5) -0.1810(10) 0.0920(4) 0.136(3) Uani 1 1 d . . . . .
N3 N 0.4605(4) 0.3369(10) 0.4032(5) 0.152(4) Uani 1 1 d . . . . .
N4 N 0.2231(5) 0.0595(8) 0.5430(3) 0.125(2) Uani 1 1 d . U . . .
O1 O 0.34387(18) 0.0908(4) 0.11902(15) 0.0561(9) Uani 1 1 d . . . . .
O2 O 0.3432(2) 0.1242(5) 0.20530(17) 0.0877(15) Uani 1 1 d . . . . .
O3 O 0.66808(17) 0.4900(4) 0.12026(15) 0.0551(9) Uani 1 1 d . . . . .
O4 O 0.6772(2) 0.4379(4) 0.20425(17) 0.0827(14) Uani 1 1 d . . . . .
O5 O 0.16679(18) 0.1329(4) 0.12018(14) 0.0563(10) Uani 1 1 d . . . . .
O6 O 0.1771(2) 0.1774(4) 0.20506(16) 0.0825(14) Uani 1 1 d . . . . .
O7 O -0.15766(18) 0.5255(4) 0.12148(15) 0.0568(9) Uani 1 1 d . . . . .
O8 O -0.1586(2) 0.4853(5) 0.20708(17) 0.0880(15) Uani 1 1 d . . . . .
O9 O 0.26618(18) 0.2225(3) 0.30424(12) 0.0436(8) Uani 1 1 d . . . . .
O10 O 0.1980(2) 0.3396(3) 0.35767(15) 0.0624(10) Uani 1 1 d . . . . .
O11 O 0.29568(19) 0.7758(3) 0.13294(14) 0.0558(9) Uani 1 1 d . . . . .
O12 O 0.23443(18) 0.8959(3) 0.19062(12) 0.0437(8) Uani 1 1 d . . . . .
O13 O 0.2573(4) -0.0040(5) 0.02708(17) 0.121(2) Uani 1 1 d . . . . .
O14 O 0.1476(3) -0.1510(4) 0.09186(19) 0.0877(14) Uani 1 1 d . . . . .
O15 O 0.3445(3) 0.2796(5) 0.40617(19) 0.0887(14) Uani 1 1 d . . . . .
C1 C 0.3699(3) 0.1356(5) 0.1610(2) 0.0490(13) Uani 1 1 d . . . . .
C2 C 0.4424(3) 0.2103(5) 0.1585(2) 0.0491(13) Uani 1 1 d . . . . .
C3 C 0.4865(3) 0.2173(6) 0.2034(2) 0.0708(17) Uani 1 1 d . . . . .
C4 C 0.5516(3) 0.2871(6) 0.2029(2) 0.0689(17) Uani 1 1 d . . . . .
H4 H 0.580866 0.288452 0.233185 0.083 Uiso 1 1 calc R U . . .
C5 C 0.5748(3) 0.3555(5) 0.1586(2) 0.0458(13) Uani 1 1 d . . . . .
C6 C 0.5300(3) 0.3504(5) 0.11396(19) 0.0488(13) Uani 1 1 d . . . . .
C7 C 0.4656(3) 0.2767(6) 0.1135(2) 0.0539(14) Uani 1 1 d . . . . .
C8 C 0.6456(3) 0.4349(5) 0.1613(2) 0.0451(12) Uani 1 1 d . . . . .
C9 C 0.1449(3) 0.1840(5) 0.1625(2) 0.0468(13) Uani 1 1 d . . . . .
C10 C 0.0740(2) 0.2604(5) 0.16035(19) 0.0442(12) Uani 1 1 d . . . . .
C11 C 0.0479(3) 0.3224(6) 0.2056(2) 0.0633(16) Uani 1 1 d . . . . .
H11 H 0.075500 0.317547 0.236506 0.076 Uiso 1 1 calc R U . . .
C12 C -0.0185(3) 0.3916(6) 0.2059(2) 0.0648(16) Uani 1 1 d . . . . .
C13 C -0.0606(2) 0.3999(5) 0.1605(2) 0.0464(13) Uani 1 1 d . . . . .
C14 C -0.0349(3) 0.3392(6) 0.1156(2) 0.0598(15) Uani 1 1 d . . . . .
C15 C 0.0308(3) 0.2688(6) 0.11498(19) 0.0540(14) Uani 1 1 d . . . . .
C16 C -0.1317(3) 0.4750(5) 0.1633(2) 0.0536(14) Uani 1 1 d . . . . .
C17 C 0.2312(3) 0.3281(5) 0.3154(2) 0.0416(12) Uani 1 1 d . . . . .
C18 C 0.2378(3) 0.4463(5) 0.27792(19) 0.0432(12) Uani 1 1 d . . . . .
C19 C 0.1868(3) 0.5524(4) 0.27781(19) 0.0456(13) Uani 1 1 d . . . . .
C20 C 0.1992(3) 0.6621(5) 0.24619(18) 0.0452(13) Uani 1 1 d . . . . .
H20 H 0.165796 0.732790 0.246808 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2605(3) 0.6704(5) 0.21312(19) 0.0433(12) Uani 1 1 d . . . . .
C22 C 0.3095(3) 0.5633(5) 0.21354(19) 0.0477(13) Uani 1 1 d . . . . .
C23 C 0.2988(3) 0.4526(5) 0.2459(2) 0.0476(13) Uani 1 1 d . . . . .
H23 H 0.332834 0.382893 0.246016 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2657(3) 0.7859(5) 0.1764(2) 0.0432(12) Uani 1 1 d . . . . .
C25 C 0.2521(5) -0.0288(9) -0.0180(3) 0.102(2) Uani 1 1 d . . . . .
H25 H 0.226931 0.036376 -0.037103 0.122 Uiso 1 1 calc R U . . .
C26 C 0.2961(9) -0.2378(18) -0.0148(7) 0.273(8) Uani 1 1 d . . . . .
H26A H 0.348647 -0.246014 -0.016582 0.409 Uiso 1 1 calc R U . . .
H26B H 0.273606 -0.316533 -0.029574 0.409 Uiso 1 1 calc R U . . .
H26C H 0.281383 -0.228226 0.021314 0.409 Uiso 1 1 calc R U . . .
C27 C 0.2693(9) -0.1463(15) -0.0986(5) 0.244(8) Uani 1 1 d . . . . .
H27A H 0.246272 -0.231476 -0.104582 0.367 Uiso 1 1 calc R U . . .
H27B H 0.318262 -0.147518 -0.112739 0.367 Uiso 1 1 calc R U . . .
H27C H 0.241175 -0.077219 -0.115661 0.367 Uiso 1 1 calc R U . . .
C28 C 0.0860(5) -0.1322(9) 0.0821(4) 0.125(3) Uani 1 1 d . . . . .
H28 H 0.080579 -0.057829 0.060311 0.150 Uiso 1 1 calc R U . . .
C29 C -0.0437(9) -0.1504(18) 0.0662(6) 0.265(8) Uani 1 1 d . . . . .
H29A H -0.083099 -0.164227 0.090703 0.398 Uiso 1 1 calc R U . . .
H29B H -0.050311 -0.208283 0.036279 0.398 Uiso 1 1 calc R U . . .
H29C H -0.043723 -0.058798 0.054694 0.398 Uiso 1 1 calc R U . . .
C30 C 0.0183(10) -0.2757(19) 0.1321(7) 0.274(9) Uani 1 1 d . . . . .
H30A H -0.014879 -0.241585 0.158240 0.411 Uiso 1 1 calc R U . . .
H30B H 0.065219 -0.293751 0.148102 0.411 Uiso 1 1 calc R U . . .
H30C H -0.001406 -0.356980 0.117439 0.411 Uiso 1 1 calc R U . . .
C31 C 0.4041(5) 0.2754(9) 0.4041(5) 0.170(6) Uani 1 1 d . . . . .
H31 H 0.416615 0.185196 0.402150 0.204 Uiso 1 1 calc R U . . .
O16 O 0.2252(3) 0.1661(5) 0.46684(16) 0.1093(18) Uani 1 1 d . . . . .
C33 C 0.4858(11) 0.3743(19) 0.3528(7) 0.290(10) Uani 1 1 d . . . . .
H33A H 0.501246 0.466303 0.353539 0.434 Uiso 1 1 calc R U . . .
H33B H 0.446806 0.363646 0.327477 0.434 Uiso 1 1 calc R U . . .
H33C H 0.526639 0.318565 0.343148 0.434 Uiso 1 1 calc R U . . .
C32 C 0.5257(12) 0.333(2) 0.4315(7) 0.300(10) Uani 1 1 d . . . . .
H32A H 0.565939 0.354604 0.408725 0.450 Uiso 1 1 calc R U . . .
H32B H 0.532690 0.244119 0.445566 0.450 Uiso 1 1 calc R U . . .
H32C H 0.523595 0.395949 0.459973 0.450 Uiso 1 1 calc R U . . .
C34 C 0.2171(5) 0.1274(9) 0.5057(4) 0.125(2) Uani 1 1 d . . . . .
H34 H 0.181920 0.187607 0.517773 0.150 Uiso 1 1 calc R U . . .
C36 C 0.2798(8) 0.0609(14) 0.5771(6) 0.219(5) Uani 1 1 d . U . . .
H36A H 0.271574 -0.004268 0.604289 0.329 Uiso 0.5 1 calc R U P . .
H36B H 0.324418 0.039622 0.558710 0.329 Uiso 0.5 1 calc R U P . .
H36C H 0.284048 0.148273 0.592610 0.329 Uiso 0.5 1 calc R U P . .
H36D H 0.315119 0.126686 0.566117 0.329 Uiso 0.5 1 calc R U P . .
H36E H 0.262276 0.082796 0.611696 0.329 Uiso 0.5 1 calc R U P . .
H36F H 0.302645 -0.025855 0.577796 0.329 Uiso 0.5 1 calc R U P . .
C35 C 0.1752(8) -0.0175(15) 0.5746(5) 0.213(4) Uani 1 1 d . U . . .
H35A H 0.202861 -0.059569 0.602448 0.319 Uiso 0.5 1 calc R U P . .
H35B H 0.138384 0.039805 0.589616 0.319 Uiso 0.5 1 calc R U P . .
H35C H 0.151949 -0.084893 0.553322 0.319 Uiso 0.5 1 calc R U P . .
H35D H 0.125935 -0.010203 0.561143 0.319 Uiso 0.5 1 calc R U P . .
H35E H 0.190412 -0.109576 0.573974 0.319 Uiso 0.5 1 calc R U P . .
H35F H 0.176847 0.015122 0.610268 0.319 Uiso 0.5 1 calc R U P . .


_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
Mn1 O13 2.087(4) . ?
Mn1 O5 2.100(3) . ?
Mn1 O1 2.110(3) . ?
Mn1 O12 2.253(3) 1_545 ?
Mn1 O14 2.255(4) . ?
Mn1 O11 2.327(3) 1_545 ?
Mn1 C24 2.623(5) 1_545 ?
Mn2 O4 2.116(4) 2_645 ?
Mn2 O2 2.119(4) . ?
Mn2 O6 2.121(4) . ?
Mn2 O8 2.143(4) 2_545 ?
Mn2 O12 2.193(3) 1_545 ?
Mn2 O9 2.193(3) . ?
Mn3 O16 2.088(4) . ?
Mn3 O7 2.099(3) 2_545 ?
Mn3 O3 2.113(3) 2_645 ?
Mn3 O15 2.203(4) . ?
Mn3 O9 2.264(3) . ?
Mn3 O10 2.318(3) . ?
Mn3 C17 2.621(5) . ?
Br1 C7 1.953(5) . ?
Br1 Br1A 2.740(2) . ?
Br1A C6 1.865(5) . ?
Br1B C3 1.943(9) . ?
Br1B Br3 2.535(7) 2_645 ?
Br2 C14 1.938(5) . ?
Br2 Br2A 2.669(3) . ?
Br2A C15 1.866(5) . ?
Br2B C12 1.984(11) . ?
Br3 C22 1.984(5) . ?
Br3A C19 1.982(5) . ?
N1 C25 1.201(9) . ?
N1 C27 1.393(13) . ?
N1 C26 1.451(16) . ?
N2 C28 1.209(9) . ?
N2 C30 1.396(17) . ?
N2 C29 1.466(16) . ?
N3 C31 1.195(10) . ?
N3 C32 1.382(19) . ?
N3 C33 1.409(17) . ?
N4 C34 1.170(10) . ?
N4 C36 1.340(15) . ?
N4 C35 1.412(14) . ?
O1 C1 1.245(6) . ?
O2 C1 1.230(6) . ?
O3 C8 1.248(6) . ?
O4 C8 1.227(6) . ?
O5 C9 1.255(6) . ?
O6 C9 1.225(6) . ?
O7 C16 1.262(6) . ?
O8 C16 1.219(6) . ?
O9 C17 1.264(5) . ?
O10 C17 1.237(6) . ?
O11 C24 1.236(6) . ?
O12 C24 1.288(6) . ?
O13 C25 1.172(9) . ?
O14 C28 1.161(9) . ?
O15 C31 1.084(9) . ?
C1 C2 1.516(7) . ?
C2 C7 1.386(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.374(8) . ?
C4 C5 1.382(7) . ?
C5 C6 1.391(7) . ?
C5 C8 1.512(7) . ?
C6 C7 1.383(7) . ?
C9 C10 1.498(7) . ?
C10 C11 1.389(7) . ?
C10 C15 1.391(7) . ?
C11 C12 1.388(7) . ?
C12 C13 1.381(7) . ?
C13 C14 1.373(7) . ?
C13 C16 1.495(7) . ?
C14 C15 1.386(7) . ?
C17 C18 1.520(7) . ?
C18 C23 1.379(7) . ?
C18 C19 1.406(7) . ?
C19 C20 1.376(6) . ?
C20 C21 1.400(7) . ?
C21 C22 1.391(7) . ?
C21 C24 1.484(7) . ?
C22 C23 1.391(7) . ?
O16 C34 1.068(8) . ?

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
O13 Mn1 O5 99.2(2) . . ?
O13 Mn1 O1 89.71(19) . . ?
O5 Mn1 O1 100.82(14) . . ?
O13 Mn1 O12 161.67(17) . 1_545 ?
O5 Mn1 O12 94.75(13) . 1_545 ?
O1 Mn1 O12 99.31(13) . 1_545 ?
O13 Mn1 O14 86.4(2) . . ?
O5 Mn1 O14 84.95(16) . . ?
O1 Mn1 O14 173.50(17) . . ?
O12 Mn1 O14 83.06(15) 1_545 . ?
O13 Mn1 O11 106.24(19) . 1_545 ?
O5 Mn1 O11 149.82(13) . 1_545 ?
O1 Mn1 O11 95.32(14) . 1_545 ?
O12 Mn1 O11 57.30(12) 1_545 1_545 ?
O14 Mn1 O11 80.82(15) . 1_545 ?
O13 Mn1 C24 133.2(2) . 1_545 ?
O5 Mn1 C24 122.61(16) . 1_545 ?
O1 Mn1 C24 100.85(14) . 1_545 ?
O12 Mn1 C24 29.40(13) 1_545 1_545 ?
O14 Mn1 C24 78.22(15) . 1_545 ?
O11 Mn1 C24 28.11(13) 1_545 1_545 ?
O4 Mn2 O2 89.3(2) 2_645 . ?
O4 Mn2 O6 177.30(15) 2_645 . ?
O2 Mn2 O6 92.5(2) . . ?
O4 Mn2 O8 90.37(19) 2_645 2_545 ?
O2 Mn2 O8 179.6(2) . 2_545 ?
O6 Mn2 O8 87.9(2) . 2_545 ?
O4 Mn2 O12 93.22(14) 2_645 1_545 ?
O2 Mn2 O12 89.55(14) . 1_545 ?
O6 Mn2 O12 88.82(14) . 1_545 ?
O8 Mn2 O12 90.27(14) 2_545 1_545 ?
O4 Mn2 O9 89.31(14) 2_645 . ?
O2 Mn2 O9 89.61(14) . . ?
O6 Mn2 O9 88.67(14) . . ?
O8 Mn2 O9 90.59(14) 2_545 . ?
O12 Mn2 O9 177.32(11) 1_545 . ?
O16 Mn3 O7 88.00(18) . 2_545 ?
O16 Mn3 O3 109.41(19) . 2_645 ?
O7 Mn3 O3 98.25(14) 2_545 2_645 ?
O16 Mn3 O15 84.8(2) . . ?
O7 Mn3 O15 172.11(17) 2_545 . ?
O3 Mn3 O15 87.14(17) 2_645 . ?
O16 Mn3 O9 152.52(17) . . ?
O7 Mn3 O9 100.88(13) 2_545 . ?
O3 Mn3 O9 95.13(13) 2_645 . ?
O15 Mn3 O9 84.28(15) . . ?
O16 Mn3 O10 96.83(18) . . ?
O7 Mn3 O10 95.14(14) 2_545 . ?
O3 Mn3 O10 150.81(14) 2_645 . ?
O15 Mn3 O10 82.64(16) . . ?
O9 Mn3 O10 56.78(12) . . ?
O16 Mn3 C17 124.07(19) . . ?
O7 Mn3 C17 101.58(15) 2_545 . ?
O3 Mn3 C17 123.01(16) 2_645 . ?
O15 Mn3 C17 80.02(16) . . ?
O9 Mn3 C17 28.83(13) . . ?
O10 Mn3 C17 28.16(13) . . ?
C7 Br1 Br1A 67.30(16) . . ?
C6 Br1A Br1 70.95(15) . . ?
C3 Br1B Br3 121.4(4) . 2_645 ?
C14 Br2 Br2A 68.31(16) . . ?
C15 Br2A Br2 72.14(17) . . ?
C22 Br3 Br1B 109.7(3) . 2_655 ?
C25 N1 C27 132.7(9) . . ?
C25 N1 C26 114.6(9) . . ?
C27 N1 C26 112.1(10) . . ?
C28 N2 C30 121.7(13) . . ?
C28 N2 C29 126.8(13) . . ?
C30 N2 C29 111.5(11) . . ?
C31 N3 C32 135.0(14) . . ?
C31 N3 C33 115.9(14) . . ?
C32 N3 C33 101.3(11) . . ?
C34 N4 C36 125.7(12) . . ?
C34 N4 C35 136.0(11) . . ?
C36 N4 C35 96.6(9) . . ?
C1 O1 Mn1 127.5(3) . . ?
C1 O2 Mn2 145.1(4) . . ?
C8 O3 Mn3 128.5(3) . 2_655 ?
C8 O4 Mn2 142.6(4) . 2_655 ?
C9 O5 Mn1 128.9(3) . . ?
C9 O6 Mn2 142.1(4) . . ?
C16 O7 Mn3 128.1(3) . 2 ?
C16 O8 Mn2 145.2(4) . 2 ?
C17 O9 Mn2 135.6(3) . . ?
C17 O9 Mn3 91.4(3) . . ?
Mn2 O9 Mn3 108.55(13) . . ?
C17 O10 Mn3 89.6(3) . . ?
C24 O11 Mn1 89.4(3) . 1_565 ?
C24 O12 Mn2 138.4(3) . 1_565 ?
C24 O12 Mn1 91.5(3) . 1_565 ?
Mn2 O12 Mn1 109.28(13) 1_565 1_565 ?
C25 O13 Mn1 160.7(6) . . ?
C28 O14 Mn1 134.8(6) . . ?
C31 O15 Mn3 136.1(7) . . ?
O2 C1 O1 126.6(5) . . ?
O2 C1 C2 115.5(5) . . ?
O1 C1 C2 117.9(5) . . ?
C7 C2 C3 118.3(5) . . ?
C7 C2 C1 122.4(5) . . ?
C3 C2 C1 119.2(5) . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 Br1B 109.7(5) . . ?
C2 C3 Br1B 124.2(5) . . ?
C3 C4 C5 121.6(5) . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C8 118.9(5) . . ?
C6 C5 C8 123.4(5) . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 Br1A 110.5(4) . . ?
C5 C6 Br1A 128.1(4) . . ?
C6 C7 C2 120.5(5) . . ?
C6 C7 Br1 110.9(4) . . ?
C2 C7 Br1 128.6(4) . . ?
O4 C8 O3 125.1(5) . . ?
O4 C8 C5 116.6(5) . . ?
O3 C8 C5 118.3(5) . . ?
O6 C9 O5 125.4(5) . . ?
O6 C9 C10 117.8(5) . . ?
O5 C9 C10 116.8(5) . . ?
C11 C10 C15 117.5(4) . . ?
C11 C10 C9 119.6(4) . . ?
C15 C10 C9 122.9(5) . . ?
C10 C11 C12 121.8(5) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 Br2B 133.6(5) . . ?
C11 C12 Br2B 105.4(5) . . ?
C14 C13 C12 118.3(4) . . ?
C14 C13 C16 123.9(5) . . ?
C12 C13 C16 117.8(5) . . ?
C13 C14 C15 121.9(5) . . ?
C13 C14 Br2 127.4(4) . . ?
C15 C14 Br2 110.4(4) . . ?
C14 C15 C10 120.3(5) . . ?
C14 C15 Br2A 108.6(4) . . ?
C10 C15 Br2A 131.0(4) . . ?
O8 C16 O7 125.5(5) . . ?
O8 C16 C13 115.8(5) . . ?
O7 C16 C13 118.7(5) . . ?
O10 C17 O9 121.3(4) . . ?
O10 C17 C18 120.6(4) . . ?
O9 C17 C18 117.8(4) . . ?
O10 C17 Mn3 62.2(3) . . ?
O9 C17 Mn3 59.7(2) . . ?
C18 C17 Mn3 165.7(3) . . ?
C23 C18 C19 119.8(4) . . ?
C23 C18 C17 117.9(4) . . ?
C19 C18 C17 122.1(4) . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 Br3A 116.9(4) . . ?
C18 C19 Br3A 123.5(3) . . ?
C19 C20 C21 121.9(4) . . ?
C22 C21 C20 117.5(4) . . ?
C22 C21 C24 124.0(5) . . ?
C20 C21 C24 118.3(4) . . ?
C23 C22 C21 121.6(5) . . ?
C23 C22 Br3 115.6(4) . . ?
C21 C22 Br3 122.2(4) . . ?
C18 C23 C22 119.9(5) . . ?
O11 C24 O12 121.0(4) . . ?
O11 C24 C21 121.7(5) . . ?
O12 C24 C21 117.3(4) . . ?
O11 C24 Mn1 62.5(2) . 1_565 ?
O12 C24 Mn1 59.1(2) . 1_565 ?
C21 C24 Mn1 168.0(3) . 1_565 ?
O13 C25 N1 133.2(9) . . ?
O14 C28 N2 138.5(12) . . ?
O15 C31 N3 146.9(11) . . ?
C34 O16 Mn3 152.1(7) . . ?
O16 C34 N4 160.5(11) . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method Solvothermal
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 872937'
loop_
_audit_author_name
_audit_author_address
'Dr. Arpan Hazra'
;Technische Universitat Dresden
Germany
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 Mn3 N7 O22'
_chemical_formula_weight         1079.50

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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8775(7)
_cell_length_b                   18.0953(11)
_cell_length_c                   27.2297(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4866.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2418
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      19.4

_exptl_crystal_description       needle
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    0.850
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20174
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         19.429
_diffrn_reflns_theta_full        19.429
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2088
_reflns_number_gt                1880
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0459P)²+54.7220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   NOREF
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2088
_refine_ls_number_parameters     367
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0914
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1996
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_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
Mn1 Mn 0.4232(2) -0.00141(10) 0.63127(7) 0.0601(7) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.000000 0.500000 0.0469(8) Uani 1 2 d S . P . .
O1 O 0.5785(9) 0.0781(4) 0.6243(3) 0.070(3) Uani 1 1 d . . . . .
O2 O 0.6353(8) 0.0568(4) 0.5472(3) 0.063(2) Uani 1 1 d . . . . .
O3 O 0.9521(9) 0.3965(4) 0.5348(3) 0.068(3) Uani 1 1 d . . . . .
O4 O 0.9708(10) 0.4005(5) 0.6169(3) 0.077(3) Uani 1 1 d . . . . .
O7 O 0.3398(8) 0.0203(4) 0.5541(3) 0.052(2) Uani 1 1 d . . . . .
O8 O 0.2197(9) -0.0487(6) 0.6043(4) 0.083(3) Uani 1 1 d . . . . .
C1 C 0.6398(12) 0.0947(7) 0.5850(5) 0.050(3) Uani 1 1 d . U . . .
C2 C 0.7180(11) 0.1641(6) 0.5852(5) 0.046(3) Uani 1 1 d . . . . .
C3 C 0.7675(15) 0.1923(7) 0.5404(5) 0.075(4) Uani 1 1 d . . . . .
H3 H 0.752758 0.165883 0.511567 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8356(14) 0.2566(7) 0.5385(5) 0.073(4) Uani 1 1 d . . . . .
C5 C 0.8558(12) 0.3010(6) 0.5803(5) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.8105(13) 0.2757(7) 0.6238(6) 0.063(4) Uani 1 1 d . . . . .
C7 C 0.7415(15) 0.2102(8) 0.6274(5) 0.070(4) Uani 1 1 d . . . . .
C8 C 0.9314(12) 0.3738(6) 0.5780(6) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.2364(15) -0.0139(7) 0.5661(5) 0.056(3) Uani 1 1 d . . . . .
C10 C 0.1139(15) -0.0107(9) 0.5324(4) 0.068(4) Uani 1 1 d D . . . .
C11 C -0.0012(17) -0.0559(8) 0.5366(6) 0.070(4) Uani 1 1 d . . . . .
C12 C -0.1096(15) -0.0477(7) 0.5050(5) 0.080(5) Uani 1 1 d . . . . .
H12 H -0.182138 -0.080267 0.507474 0.096 Uiso 1 1 calc R U . . .
N1 N 0.685(4) 0.1910(18) 0.6744(14) 0.120(13) Uani 0.553(11) 1 d . . P . .
O5 O 0.584(3) 0.2151(13) 0.6876(11) 0.137(11) Uani 0.553(11) 1 d . . P . .
O6 O 0.752(3) 0.1614(16) 0.7010(9) 0.130(10) Uani 0.553(11) 1 d . . P . .
N1A N 0.818(5) 0.303(3) 0.671(2) 0.105(15) Uani 0.305(11) 1 d . U P . .
O5A O 0.761(4) 0.358(2) 0.6826(15) 0.125(15) Uani 0.305(11) 1 d . . P . .
O6A O 0.886(5) 0.275(4) 0.7004(14) 0.18(3) Uani 0.305(11) 1 d . . P . .
N1B N 0.894(11) 0.270(5) 0.489(4) 0.10(3) Uani 0.142(12) 1 d . U P . .
O5B O 0.843(14) 0.323(8) 0.465(5) 0.22(6) Uani 0.142(12) 1 d . U P . .
O6B O 1.001(11) 0.242(5) 0.480(3) 0.14(4) Uani 0.142(12) 1 d . U P . .
N2 N -0.004(4) -0.113(2) 0.5651(11) 0.110(10) Uani 0.5 1 d . . P . .
O9 O -0.081(2) -0.1206(14) 0.5980(10) 0.114(8) Uani 0.5 1 d . . P . .
O10 O 0.065(3) -0.1671(17) 0.5605(10) 0.125(9) Uani 0.5 1 d . . P . .
N3 N 0.427670 -0.006400 0.785860 0.176(5) Uani 1 1 d . U . . .
O11 O 0.4320(14) -0.0338(7) 0.7069(5) 0.139(4) Uani 1 1 d . U . . .
C13 C 0.400660 0.002950 0.741580 0.168(5) Uani 1 1 d . U . . .
H13 H 0.348732 0.044470 0.734485 0.201 Uiso 1 1 calc R U . . .
C14 C 0.507(2) -0.0750(12) 0.7951(8) 0.187(8) Uani 1 1 d . U . . .
H14A H 0.524568 -0.079460 0.829631 0.280 Uiso 0.5 1 calc R U P . .
H14B H 0.455522 -0.117018 0.784196 0.280 Uiso 0.5 1 calc R U P . .
H14C H 0.590660 -0.072725 0.777479 0.280 Uiso 0.5 1 calc R U P . .
H14D H 0.522599 -0.100008 0.764573 0.280 Uiso 0.5 1 calc R U P . .
H14E H 0.591645 -0.062450 0.810008 0.280 Uiso 0.5 1 calc R U P . .
H14F H 0.456507 -0.106743 0.816724 0.280 Uiso 0.5 1 calc R U P . .
C15 C 0.409(2) 0.0193(12) 0.8339(7) 0.179(7) Uani 1 1 d . U . . .
H15A H 0.457866 -0.011730 0.856331 0.269 Uiso 0.5 1 calc R U P . .
H15B H 0.441875 0.069085 0.836415 0.269 Uiso 0.5 1 calc R U P . .
H15C H 0.314329 0.018194 0.841906 0.269 Uiso 0.5 1 calc R U P . .
H15D H 0.351514 0.062096 0.833437 0.269 Uiso 0.5 1 calc R U P . .
H15E H 0.367505 -0.018719 0.853353 0.269 Uiso 0.5 1 calc R U P . .
H15F H 0.495051 0.032172 0.847862 0.269 Uiso 0.5 1 calc R U P . .
N4 N 0.244080 0.204249 0.650121 0.223(8) Uani 1 1 d . U . . .
O12 O 0.2899(12) 0.0906(7) 0.6562(5) 0.137(4) Uani 1 1 d . . . . .
C16 C 0.316360 0.153581 0.659480 0.225(9) Uani 1 1 d . U . . .
H16 H 0.402851 0.165112 0.670590 0.270 Uiso 1 1 calc R U . . .
C17 C 0.196(3) 0.2202(15) 0.6032(10) 0.235(13) Uani 1 1 d . . . . .
H17A H 0.139328 0.263431 0.604539 0.353 Uiso 0.5 1 calc R U P . .
H17B H 0.270416 0.229004 0.581518 0.353 Uiso 0.5 1 calc R U P . .
H17C H 0.143467 0.179143 0.591317 0.353 Uiso 0.5 1 calc R U P . .
H17D H 0.229479 0.184287 0.580376 0.353 Uiso 0.5 1 calc R U P . .
H17E H 0.098392 0.218714 0.603398 0.353 Uiso 0.5 1 calc R U P . .
H17F H 0.225340 0.268576 0.593599 0.353 Uiso 0.5 1 calc R U P . .
C18 C 0.227(3) 0.2760(15) 0.6718(9) 0.225(13) Uani 1 1 d . . . . .
H18A H 0.157863 0.302586 0.654245 0.338 Uiso 0.5 1 calc R U P . .
H18B H 0.199749 0.270496 0.705518 0.338 Uiso 0.5 1 calc R U P . .
H18C H 0.310342 0.302740 0.670219 0.338 Uiso 0.5 1 calc R U P . .
H18D H 0.287440 0.281296 0.699077 0.338 Uiso 0.5 1 calc R U P . .
H18E H 0.245554 0.313385 0.647804 0.338 Uiso 0.5 1 calc R U P . .
H18F H 0.134960 0.281141 0.683102 0.338 Uiso 0.5 1 calc R U P . .


_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
Mn1 O4 2.097(9) 7_755 ?
Mn1 O1 2.112(8) . ?
Mn1 O11 2.144(13) . ?
Mn1 O12 2.229(12) . ?
Mn1 O7 2.291(8) . ?
Mn1 O8 2.304(9) . ?
Mn1 C9 2.569(14) . ?
Mn2 O2 2.119(7) 5_656 ?
Mn2 O2 2.119(7) . ?
Mn2 O3 2.151(8) 7_755 ?
Mn2 O3 2.151(8) 3_456 ?
Mn2 O7 2.192(8) 5_656 ?
Mn2 O7 2.192(8) . ?
O1 C1 1.267(13) . ?
O2 C1 1.238(13) . ?
O3 C8 1.262(14) . ?
O4 C8 1.228(14) . ?
O7 C9 1.238(15) . ?
O8 C9 1.227(14) . ?
C1 C2 1.474(16) . ?
C2 C3 1.409(16) . ?
C2 C7 1.441(16) . ?
C3 C4 1.346(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(16) . ?
C4 N1B 1.48(10) . ?
C5 C6 1.346(16) . ?
C5 C8 1.515(16) . ?
C6 C7 1.371(17) . ?
C6 N1A 1.37(6) . ?
C7 N1 1.44(4) . ?
C9 C10 1.521(18) . ?
C10 C11 1.405(18) . ?
C10 C12 1.469(8) 5_556 ?
C11 N2 1.29(4) . ?
C11 C12 1.381(18) . ?
C12 H12 0.9300 . ?
N1 O6 1.12(4) . ?
N1 O5 1.15(4) . ?
N1A O6A 1.16(6) . ?
N1A O5A 1.20(6) . ?
N1B O6B 1.20(11) . ?
N1B O5B 1.28(14) . ?
N2 O9 1.18(3) . ?
N2 O10 1.20(4) . ?
N3 C13 1.24643(9) . ?
N3 C15 1.401(19) . ?
N3 C14 1.49(2) . ?
O11 C13 1.195(12) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?
N4 C16 1.18967(5) . ?
N4 C17 1.39(3) . ?
N4 C18 1.44(3) . ?
O12 C16 1.172(12) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?

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
O4 Mn1 O1 101.4(4) 7_755 . ?
O4 Mn1 O11 85.8(4) 7_755 . ?
O1 Mn1 O11 104.1(4) . . ?
O4 Mn1 O12 169.7(4) 7_755 . ?
O1 Mn1 O12 87.0(4) . . ?
O11 Mn1 O12 86.3(5) . . ?
O4 Mn1 O7 98.8(3) 7_755 . ?
O1 Mn1 O7 93.6(3) . . ?
O11 Mn1 O7 160.6(4) . . ?
O12 Mn1 O7 86.5(4) . . ?
O4 Mn1 O8 93.5(4) 7_755 . ?
O1 Mn1 O8 149.1(4) . . ?
O11 Mn1 O8 103.9(5) . . ?
O12 Mn1 O8 81.9(4) . . ?
O7 Mn1 O8 57.2(3) . . ?
O4 Mn1 C9 98.9(4) 7_755 . ?
O1 Mn1 C9 121.3(4) . . ?
O11 Mn1 C9 131.9(5) . . ?
O12 Mn1 C9 81.5(4) . . ?
O7 Mn1 C9 28.8(3) . . ?
O8 Mn1 C9 28.5(3) . . ?
O2 Mn2 O2 180.0 5_656 . ?
O2 Mn2 O3 89.1(3) 5_656 7_755 ?
O2 Mn2 O3 90.9(3) . 7_755 ?
O2 Mn2 O3 90.9(3) 5_656 3_456 ?
O2 Mn2 O3 89.1(3) . 3_456 ?
O3 Mn2 O3 180.0(4) 7_755 3_456 ?
O2 Mn2 O7 88.1(3) 5_656 5_656 ?
O2 Mn2 O7 91.9(3) . 5_656 ?
O3 Mn2 O7 89.5(3) 7_755 5_656 ?
O3 Mn2 O7 90.5(3) 3_456 5_656 ?
O2 Mn2 O7 91.9(3) 5_656 . ?
O2 Mn2 O7 88.1(3) . . ?
O3 Mn2 O7 90.5(3) 7_755 . ?
O3 Mn2 O7 89.5(3) 3_456 . ?
O7 Mn2 O7 180.0 5_656 . ?
C1 O1 Mn1 125.8(8) . . ?
C1 O2 Mn2 142.7(8) . . ?
C8 O3 Mn2 136.8(8) . 3_556 ?
C8 O4 Mn1 130.7(8) . 7_765 ?
C9 O7 Mn2 133.6(7) . . ?
C9 O7 Mn1 88.1(8) . . ?
Mn2 O7 Mn1 109.2(3) . . ?
C9 O8 Mn1 87.8(8) . . ?
O2 C1 O1 123.7(11) . . ?
O2 C1 C2 119.6(11) . . ?
O1 C1 C2 116.7(12) . . ?
C3 C2 C7 115.2(11) . . ?
C3 C2 C1 119.1(11) . . ?
C7 C2 C1 125.5(12) . . ?
C4 C3 C2 121.3(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 122.3(13) . . ?
C3 C4 N1B 112(4) . . ?
C5 C4 N1B 126(4) . . ?
C6 C5 C4 118.0(11) . . ?
C6 C5 C8 119.8(12) . . ?
C4 C5 C8 122.1(13) . . ?
C5 C6 C7 121.5(13) . . ?
C5 C6 N1A 133(2) . . ?
C7 C6 N1A 105(2) . . ?
C6 C7 N1 117.8(17) . . ?
C6 C7 C2 121.6(14) . . ?
N1 C7 C2 120.5(19) . . ?
O4 C8 O3 128.7(11) . . ?
O4 C8 C5 117.5(12) . . ?
O3 C8 C5 113.7(13) . . ?
O8 C9 O7 126.3(13) . . ?
O8 C9 C10 115.1(13) . . ?
O7 C9 C10 118.5(13) . . ?
O8 C9 Mn1 63.7(7) . . ?
O7 C9 Mn1 63.1(7) . . ?
C10 C9 Mn1 170.2(8) . . ?
C11 C10 C12 116.9(13) . 5_556 ?
C11 C10 C9 125.0(15) . . ?
C12 C10 C9 118.0(15) 5_556 . ?
N2 C11 C12 116(2) . . ?
N2 C11 C10 122(2) . . ?
C12 C11 C10 121.0(14) . . ?
C11 C12 C10 122.1(13) . 5_556 ?
C11 C12 H12 118.9 . . ?
C10 C12 H12 118.9 5_556 . ?
O6 N1 O5 120(5) . . ?
O6 N1 C7 118(4) . . ?
O5 N1 C7 122(4) . . ?
O6A N1A O5A 117(7) . . ?
O6A N1A C6 122(6) . . ?
O5A N1A C6 121(5) . . ?
O6B N1B O5B 124(10) . . ?
O6B N1B C4 118(10) . . ?
O5B N1B C4 116(10) . . ?
O9 N2 O10 110(4) . . ?
O9 N2 C11 124(4) . . ?
O10 N2 C11 125(3) . . ?
C13 N3 C15 146.1(9) . . ?
C13 N3 C14 112.9(9) . . ?
C15 N3 C14 100.8(12) . . ?
C13 O11 Mn1 126.6(8) . . ?
O11 C13 N3 129.2(6) . . ?
O11 C13 H13 115.4 . . ?
N3 C13 H13 115.4 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C16 N4 C17 124.2(12) . . ?
C16 N4 C18 132.9(11) . . ?
C17 N4 C18 98.5(14) . . ?
C16 O12 Mn1 128.2(8) . . ?
O12 C16 N4 126.8(6) . . ?
O12 C16 H16 116.6 . . ?
N4 C16 H16 116.6 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.074


_exptl_crystal_recrystallization_method Solvothermal
_chemical_properties_physical    Air-sensitive
