# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2262215'
loop_
_audit_author_name
_audit_author_address
'Meng Yang'
;Guangzhou University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Mn3 N14 O10, C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C33 H39 Mn3 N15 O13'
_chemical_formula_weight         1018.61
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.7912(13)
_cell_length_b                   20.2706(13)
_cell_length_c                   10.2341(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.939(2)
_cell_angle_gamma                90
_cell_volume                     4405.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4595
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.345
_cell_measurement_theta_min      2.642
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0710 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.8801. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_temperature      120.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3637
_reflns_number_total             5066
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1674
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O6-C16
 1.24 with sigma of 0.01
 N10-C16
 1.34 with sigma of 0.01
 N10-C17 = N10-C18
 1.48 with sigma of 0.01
 N10-C17 \\sim N10-C18
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(N10) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(N8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(N8) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(N4) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N5) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N7) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(N5)=Sof(N7)=1-FVAR(1)
 Sof(N6)=Sof(N4)=FVAR(1)
 Fixed Sof: H17A(0.5) H17B(0.5) H17C(0.5) N10(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C16(0.5) H16(0.5) O6(0.5) O7(0.6) H7A(0.6) H7B(0.6) O8(0.4) H8A(0.4)
 H8B(0.4)
4.a Riding coordinates:
 C18(H18A,H18B,H18C)
4.b Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
4.c Rotating group:
 O3(H3A)
4.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C8(H8), C9(H9), C13(H13), C10(H10), C16(H16)
4.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.31034(2) 0.28949(2) 0.61059(5) 0.01322(17) Uani 1 1 d . . . . .
Mn2 Mn 0.5000 0.27619(4) 0.7500 0.0153(2) Uani 1 2 d S T P A .
O1 O 0.20614(12) 0.29500(12) 0.5360(2) 0.0165(5) Uani 1 1 d . . . . .
O4 O 0.09451(11) 0.25701(13) 0.3669(3) 0.0209(6) Uani 1 1 d . . . . .
O5 O 0.00865(12) 0.29537(14) 0.4146(3) 0.0256(6) Uani 1 1 d . . . . .
O2 O 0.29258(14) 0.22960(14) 0.7753(3) 0.0297(7) Uani 1 1 d . . . . .
O3 O 0.32106(17) 0.35081(17) 0.4444(3) 0.0372(8) Uani 1 1 d . . . . .
H3A H 0.3338 0.3270 0.3838 0.056 Uiso 1 1 d R U . . .
N2 N 0.26595(14) 0.38656(14) 0.6939(3) 0.0163(6) Uani 1 1 d . . . . .
N8 N 0.29864(15) 0.42790(16) 0.7754(3) 0.0234(7) Uani 1 1 d . U . . .
N1 N 0.38131(15) 0.35070(15) 0.7652(3) 0.0213(7) Uani 1 1 d . U . . .
N9 N 0.32729(18) 0.1739(2) 0.9703(4) 0.0360(9) Uani 1 1 d . . . . .
N3 N 0.44385(16) 0.35030(17) 0.8188(3) 0.0280(8) Uani 1 1 d . U . . .
C4 C 0.10535(16) 0.34508(17) 0.5261(3) 0.0150(7) Uani 1 1 d . . . . .
C7 C 0.10096(17) 0.45184(18) 0.6359(3) 0.0172(7) Uani 1 1 d . . . . .
C2 C 0.20267(16) 0.39645(17) 0.6503(3) 0.0143(7) Uani 1 1 d . . . . .
C12 C 0.16730(17) 0.45300(17) 0.6814(3) 0.0160(7) Uani 1 1 d . . . . .
C3 C 0.17306(16) 0.34290(17) 0.5680(3) 0.0147(7) Uani 1 1 d . . . . .
N6 N 0.4102(4) 0.4469(5) 0.8616(14) 0.022(3) Uani 0.44(3) 1 d . U P A 1
C6 C 0.07234(17) 0.39647(18) 0.5619(3) 0.0186(8) Uani 1 1 d . . . . .
H6 H 0.0277 0.3951 0.5358 0.022 Uiso 1 1 calc R U . . .
C11 C 0.19360(18) 0.51052(19) 0.7526(4) 0.0226(8) Uani 1 1 d . . . . .
H11 H 0.2379 0.5134 0.7852 0.027 Uiso 1 1 calc R U . . .
C8 C 0.06341(18) 0.5047(2) 0.6623(4) 0.0233(8) Uani 1 1 d . . . . .
H8 H 0.0189 0.5023 0.6330 0.028 Uiso 1 1 calc R U . . .
C5 C 0.06807(17) 0.29573(17) 0.4330(4) 0.0173(7) Uani 1 1 d . . . . .
N4 N 0.4612(4) 0.4113(6) 0.8674(14) 0.022(3) Uani 0.44(3) 1 d . U P A 1
C9 C 0.09059(19) 0.5599(2) 0.7299(4) 0.0274(9) Uani 1 1 d . . . . .
H9 H 0.0653 0.5959 0.7457 0.033 Uiso 1 1 calc R U . . .
C1 C 0.36163(19) 0.4061(2) 0.8095(4) 0.0272(9) Uani 1 1 d . U . . .
C13 C 0.3357(2) 0.2092(2) 0.8677(4) 0.0285(9) Uani 1 1 d . . . . .
H13 H 0.3777 0.2200 0.8640 0.034 Uiso 1 1 calc R U . . .
C10 C 0.15610(19) 0.5618(2) 0.7749(4) 0.0276(9) Uani 1 1 d . . . . .
H10 H 0.1751 0.5996 0.8222 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2644(3) 0.1548(3) 0.9840(6) 0.0580(16) Uani 1 1 d . . . . .
H14A H 0.2575 0.1710 1.0697 0.087 Uiso 1 1 calc R U . . .
H14B H 0.2608 0.1066 0.9811 0.087 Uiso 1 1 calc R U . . .
H14C H 0.2329 0.1739 0.9102 0.087 Uiso 1 1 calc R U . . .
C15 C 0.3808(3) 0.1507(3) 1.0706(5) 0.0579(16) Uani 1 1 d . . . . .
H15A H 0.4198 0.1663 1.0482 0.087 Uiso 1 1 calc R U . . .
H15B H 0.3806 0.1024 1.0727 0.087 Uiso 1 1 calc R U . . .
H15C H 0.3781 0.1679 1.1587 0.087 Uiso 1 1 calc R U . . .
C17 C 0.5000 0.4289(6) 0.2500 0.120(5) Uani 1 2 d DS TU P . .
H17A H 0.5320 0.4270 0.1963 0.180 Uiso 0.5 1 calc R U P B -1
H17B H 0.5195 0.4437 0.3410 0.180 Uiso 0.5 1 calc R U P B -1
H17C H 0.4668 0.4599 0.2088 0.180 Uiso 0.5 1 calc R U P B -1
N10 N 0.4729(6) 0.3634(6) 0.2558(14) 0.100(4) Uani 0.5 1 d D U P C -1
C18 C 0.5000 0.2987(8) 0.2500 0.207(10) Uani 1 2 d DS TU P . .
H18A H 0.4903 0.2826 0.1574 0.311 Uiso 0.5 1 d R U P C -1
H18B H 0.4824 0.2684 0.3066 0.311 Uiso 0.5 1 d R U P C -1
H18C H 0.5458 0.3013 0.2829 0.311 Uiso 0.5 1 d R U P C -1
C16 C 0.4102(7) 0.3575(8) 0.234(2) 0.133(7) Uani 0.5 1 d D U P C -1
H16 H 0.3849 0.3952 0.2048 0.159 Uiso 0.5 1 calc R U P C -1
O6 O 0.3833(5) 0.3046(5) 0.2516(11) 0.090(3) Uani 0.5 1 d D U P C -1
O7 O 0.5926(3) 0.4459(3) 0.9570(6) 0.0326(13) Uani 0.6 1 d G U P D 1
H7A H 0.6011 0.4770 1.0170 0.049 Uiso 0.6 1 d G U P D 1
H7B H 0.5903 0.4662 0.8811 0.049 Uiso 0.6 1 d G U P D 1
O8 O 0.5892(5) 0.4305(5) 1.0139(11) 0.049(3) Uani 0.4 1 d G U P E 2
H8A H 0.5814 0.4137 1.0866 0.074 Uiso 0.4 1 d G U P E 2
H8B H 0.5555 0.4285 0.9498 0.074 Uiso 0.4 1 d G U P E 2
N5 N 0.4579(3) 0.3986(4) 0.9074(11) 0.020(2) Uani 0.56(3) 1 d . U P A 2
N7 N 0.4064(3) 0.4357(4) 0.9034(11) 0.019(2) Uani 0.56(3) 1 d . U P A 2
H3B H 0.343(3) 0.387(3) 0.470(6) 0.08(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.252(2) 7_556 ?
Mn1 O1 2.230(3) . ?
Mn1 O4 2.242(2) 7_556 ?
Mn1 O2 2.181(3) . ?
Mn1 O3 2.161(3) . ?
Mn1 N2 2.430(3) . ?
Mn1 N1 2.311(3) . ?
Mn2 O4 2.241(2) 8_556 ?
Mn2 O4 2.241(2) 7_556 ?
Mn2 O5 2.199(3) 8_556 ?
Mn2 O5 2.199(3) 7_556 ?
Mn2 N3 2.153(3) 2_656 ?
Mn2 N3 2.153(3) . ?
Mn2 C5 2.567(4) 7_556 ?
Mn2 C5 2.567(4) 8_556 ?
O1 Mn1 2.252(2) 7_556 ?
O1 C3 1.294(4) . ?
O4 Mn1 2.242(2) 7_556 ?
O4 Mn2 2.241(2) 7_556 ?
O4 C5 1.257(4) . ?
O5 Mn2 2.199(3) 7_556 ?
O5 C5 1.266(4) . ?
O2 C13 1.245(5) . ?
O3 H3A 0.8787 . ?
O3 H3B 0.88(7) . ?
N2 N8 1.280(4) . ?
N2 C2 1.366(4) . ?
N8 C1 1.410(5) . ?
N1 N3 1.350(4) . ?
N1 C1 1.318(5) . ?
N9 C13 1.317(5) . ?
N9 C14 1.460(6) . ?
N9 C15 1.448(6) . ?
N3 N4 1.355(10) . ?
N3 N5 1.324(7) . ?
C4 C3 1.442(5) . ?
C4 C6 1.362(5) . ?
C4 C5 1.490(5) . ?
C7 C12 1.416(5) . ?
C7 C6 1.418(5) . ?
C7 C8 1.411(5) . ?
C2 C12 1.456(5) . ?
C2 C3 1.436(5) . ?
C12 C11 1.426(5) . ?
N6 N4 1.316(12) . ?
N6 C1 1.354(10) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.373(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(5) . ?
C5 Mn2 2.567(4) 7_556 ?
C9 H9 0.9500 . ?
C9 C10 1.399(6) . ?
C1 N7 1.347(8) . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 N10 1.459(8) . ?
N10 C18 1.445(8) . ?
N10 C16 1.340(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9801 . ?
C16 H16 0.9500 . ?
C16 O6 1.253(9) . ?
O7 H7A 0.8700 . ?
O7 H7B 0.8703 . ?
O8 H8A 0.8697 . ?
O8 H8B 0.8696 . ?
N5 N7 1.343(9) . ?

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 Mn1 O1 79.15(9) . 7_556 ?
O1 Mn1 O4 154.61(9) . 7_556 ?
O1 Mn1 N2 67.96(9) . . ?
O1 Mn1 N2 146.41(10) 7_556 . ?
O1 Mn1 N1 147.89(10) 7_556 . ?
O1 Mn1 N1 132.96(10) . . ?
O4 Mn1 O1 75.80(9) 7_556 7_556 ?
O4 Mn1 N2 137.40(10) 7_556 . ?
O4 Mn1 N1 72.16(10) 7_556 . ?
O2 Mn1 O1 87.09(10) . . ?
O2 Mn1 O1 93.55(10) . 7_556 ?
O2 Mn1 O4 90.38(10) . 7_556 ?
O2 Mn1 N2 91.49(11) . . ?
O2 Mn1 N1 88.68(11) . . ?
O3 Mn1 O1 86.70(12) . 7_556 ?
O3 Mn1 O1 89.02(12) . . ?
O3 Mn1 O4 93.57(12) . 7_556 ?
O3 Mn1 O2 175.98(12) . . ?
O3 Mn1 N2 86.11(12) . . ?
O3 Mn1 N1 93.24(13) . . ?
N1 Mn1 N2 65.35(10) . . ?
O4 Mn2 O4 145.05(14) 7_556 8_556 ?
O4 Mn2 C5 29.33(10) 8_556 8_556 ?
O4 Mn2 C5 122.06(11) 7_556 8_556 ?
O4 Mn2 C5 122.06(11) 8_556 7_556 ?
O4 Mn2 C5 29.33(10) 7_556 7_556 ?
O5 Mn2 O4 96.99(10) 8_556 7_556 ?
O5 Mn2 O4 58.81(9) 8_556 8_556 ?
O5 Mn2 O4 58.81(9) 7_556 7_556 ?
O5 Mn2 O4 96.99(10) 7_556 8_556 ?
O5 Mn2 O5 97.44(16) 7_556 8_556 ?
O5 Mn2 C5 29.54(11) 7_556 7_556 ?
O5 Mn2 C5 29.54(11) 8_556 8_556 ?
O5 Mn2 C5 96.93(11) 8_556 7_556 ?
O5 Mn2 C5 96.93(11) 7_556 8_556 ?
N3 Mn2 O4 82.09(11) . 7_556 ?
N3 Mn2 O4 123.83(11) 2_656 7_556 ?
N3 Mn2 O4 82.09(11) 2_656 8_556 ?
N3 Mn2 O4 123.83(11) . 8_556 ?
N3 Mn2 O5 99.64(12) . 8_556 ?
N3 Mn2 O5 99.64(12) 2_656 7_556 ?
N3 Mn2 O5 138.87(11) 2_656 8_556 ?
N3 Mn2 O5 138.87(11) . 7_556 ?
N3 Mn2 N3 91.50(19) 2_656 . ?
N3 Mn2 C5 110.91(12) 2_656 8_556 ?
N3 Mn2 C5 115.82(12) . 8_556 ?
N3 Mn2 C5 115.82(12) 2_656 7_556 ?
N3 Mn2 C5 110.91(12) . 7_556 ?
C5 Mn2 C5 110.79(16) 7_556 8_556 ?
Mn1 O1 Mn1 100.85(9) . 7_556 ?
C3 O1 Mn1 122.2(2) . . ?
C3 O1 Mn1 136.4(2) . 7_556 ?
Mn2 O4 Mn1 130.30(12) 7_556 7_556 ?
C5 O4 Mn1 137.0(2) . 7_556 ?
C5 O4 Mn2 89.9(2) . 7_556 ?
C5 O5 Mn2 91.6(2) . 7_556 ?
C13 O2 Mn1 122.5(3) . . ?
Mn1 O3 H3A 110.2 . . ?
Mn1 O3 H3B 113(4) . . ?
H3A O3 H3B 115.5 . . ?
N8 N2 Mn1 123.5(2) . . ?
N8 N2 C2 119.4(3) . . ?
C2 N2 Mn1 117.1(2) . . ?
N2 N8 C1 109.0(3) . . ?
N3 N1 Mn1 137.3(2) . . ?
C1 N1 Mn1 118.3(3) . . ?
C1 N1 N3 104.0(3) . . ?
C13 N9 C14 121.4(4) . . ?
C13 N9 C15 120.5(4) . . ?
C15 N9 C14 118.0(4) . . ?
N1 N3 Mn2 117.9(2) . . ?
N1 N3 N4 108.5(4) . . ?
N4 N3 Mn2 128.7(5) . . ?
N5 N3 Mn2 132.8(4) . . ?
N5 N3 N1 109.3(4) . . ?
C3 C4 C5 123.0(3) . . ?
C6 C4 C3 120.7(3) . . ?
C6 C4 C5 116.1(3) . . ?
C12 C7 C6 118.9(3) . . ?
C8 C7 C12 121.2(3) . . ?
C8 C7 C6 119.9(3) . . ?
N2 C2 C12 126.1(3) . . ?
N2 C2 C3 111.7(3) . . ?
C3 C2 C12 122.2(3) . . ?
C7 C12 C2 117.8(3) . . ?
C7 C12 C11 116.4(3) . . ?
C11 C12 C2 125.7(3) . . ?
O1 C3 C4 122.6(3) . . ?
O1 C3 C2 120.9(3) . . ?
C2 C3 C4 116.5(3) . . ?
N4 N6 C1 105.1(7) . . ?
C4 C6 C7 123.6(3) . . ?
C4 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
O4 C5 Mn2 60.81(18) . 7_556 ?
O4 C5 O5 119.5(3) . . ?
O4 C5 C4 120.9(3) . . ?
O5 C5 Mn2 58.89(18) . 7_556 ?
O5 C5 C4 119.5(3) . . ?
C4 C5 Mn2 172.2(2) . 7_556 ?
N6 N4 N3 108.7(7) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
N1 C1 N8 123.8(4) . . ?
N1 C1 N6 111.7(5) . . ?
N1 C1 N7 112.6(4) . . ?
N6 C1 N8 122.5(5) . . ?
N7 C1 N8 123.1(4) . . ?
O2 C13 N9 124.8(4) . . ?
O2 C13 H13 117.6 . . ?
N9 C13 H13 117.6 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N9 C14 H14A 109.5 . . ?
N9 C14 H14B 109.5 . . ?
N9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N9 C15 H15A 109.5 . . ?
N9 C15 H15B 109.5 . . ?
N9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N10 C17 H17A 109.5 . . ?
N10 C17 H17B 109.5 . . ?
N10 C17 H17C 109.5 . . ?
C18 N10 C17 130.6(11) . . ?
C16 N10 C17 118.8(11) . . ?
C16 N10 C18 108.9(11) . . ?
N10 C18 H18A 109.9 . . ?
N10 C18 H18B 109.2 . . ?
N10 C18 H18C 109.4 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N10 C16 H16 118.5 . . ?
O6 C16 N10 123.0(15) . . ?
O6 C16 H16 118.5 . . ?
H7A O7 H7B 104.4 . . ?
H8A O8 H8B 109.5 . . ?
N3 N5 N7 109.3(5) . . ?
N5 N7 C1 103.9(5) . . ?

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
Mn1 O1 C3 C4 13.6(5) 7_556 . . . ?
Mn1 O1 C3 C4 -176.6(2) . . . . ?
Mn1 O1 C3 C2 -167.6(2) 7_556 . . . ?
Mn1 O1 C3 C2 2.2(4) . . . . ?
Mn1 O4 C5 Mn2 -161.2(4) 7_556 . . 7_556 ?
Mn1 O4 C5 O5 -156.5(3) 7_556 . . . ?
Mn1 O4 C5 C4 27.7(5) 7_556 . . . ?
Mn1 O2 C13 N9 178.9(3) . . . . ?
Mn1 N2 N8 C1 -2.0(4) . . . . ?
Mn1 N2 C2 C12 -176.3(3) . . . . ?
Mn1 N2 C2 C3 4.3(4) . . . . ?
Mn1 N1 N3 Mn2 1.1(5) . . . . ?
Mn1 N1 N3 N4 158.3(7) . . . . ?
Mn1 N1 N3 N5 -178.9(6) . . . . ?
Mn1 N1 C1 N8 4.8(5) . . . . ?
Mn1 N1 C1 N6 -159.5(8) . . . . ?
Mn1 N1 C1 N7 177.2(6) . . . . ?
Mn2 O4 C5 O5 4.7(3) 7_556 . . . ?
Mn2 O4 C5 C4 -171.1(3) 7_556 . . . ?
Mn2 O5 C5 O4 -4.8(4) 7_556 . . . ?
Mn2 O5 C5 C4 171.1(3) 7_556 . . . ?
Mn2 N3 N4 N6 162.2(6) . . . . ?
Mn2 N3 N5 N7 173.5(5) . . . . ?
N2 N8 C1 N1 -1.8(5) . . . . ?
N2 N8 C1 N6 160.8(9) . . . . ?
N2 N8 C1 N7 -173.4(7) . . . . ?
N2 C2 C12 C7 -174.8(3) . . . . ?
N2 C2 C12 C11 6.1(6) . . . . ?
N2 C2 C3 O1 -4.3(5) . . . . ?
N2 C2 C3 C4 174.6(3) . . . . ?
N8 N2 C2 C12 3.8(5) . . . . ?
N8 N2 C2 C3 -175.7(3) . . . . ?
N8 C1 N7 N5 178.0(5) . . . . ?
N1 N3 N4 N6 8.2(9) . . . . ?
N1 N3 N5 N7 -6.4(8) . . . . ?
N1 C1 N7 N5 5.5(8) . . . . ?
N3 N1 C1 N8 178.4(4) . . . . ?
N3 N1 C1 N6 14.2(8) . . . . ?
N3 N1 C1 N7 -9.2(7) . . . . ?
N3 N5 N7 C1 0.7(8) . . . . ?
C7 C12 C11 C10 -0.2(5) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C2 N2 N8 C1 177.9(3) . . . . ?
C2 C12 C11 C10 178.9(4) . . . . ?
C12 C7 C6 C4 -3.2(5) . . . . ?
C12 C7 C8 C9 1.8(6) . . . . ?
C12 C2 C3 O1 176.2(3) . . . . ?
C12 C2 C3 C4 -4.9(5) . . . . ?
C12 C11 C10 C9 0.5(6) . . . . ?
C3 C4 C6 C7 2.9(5) . . . . ?
C3 C4 C5 O4 -13.5(5) . . . . ?
C3 C4 C5 O5 170.6(3) . . . . ?
C3 C2 C12 C7 4.6(5) . . . . ?
C3 C2 C12 C11 -174.5(3) . . . . ?
C6 C4 C3 O1 -180.0(3) . . . . ?
C6 C4 C3 C2 1.2(5) . . . . ?
C6 C4 C5 O4 161.3(3) . . . . ?
C6 C4 C5 O5 -14.6(5) . . . . ?
C6 C7 C12 C2 -0.6(5) . . . . ?
C6 C7 C12 C11 178.6(3) . . . . ?
C6 C7 C8 C9 -177.7(4) . . . . ?
C8 C7 C12 C2 179.9(3) . . . . ?
C8 C7 C12 C11 -0.9(5) . . . . ?
C8 C7 C6 C4 176.4(3) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C5 C4 C3 O1 -5.4(5) . . . . ?
C5 C4 C3 C2 175.7(3) . . . . ?
C5 C4 C6 C7 -172.0(3) . . . . ?
N4 N6 C1 N8 -173.9(6) . . . . ?
N4 N6 C1 N1 -9.4(9) . . . . ?
C1 N1 N3 Mn2 -170.6(3) . . . . ?
C1 N1 N3 N4 -13.4(8) . . . . ?
C1 N1 N3 N5 9.4(7) . . . . ?
C1 N6 N4 N3 0.5(10) . . . . ?
C14 N9 C13 O2 0.3(7) . . . . ?
C15 N9 C13 O2 178.0(5) . . . . ?
C17 N10 C16 O6 -172.0(16) . . . . ?
C18 N10 C16 O6 21(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2262217'
loop_
_audit_author_name
_audit_author_address
'Meng Yang'
;Guangzhou University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2022-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 Mn2 N12 O10'
_chemical_formula_sum            'C28 H28 Mn2 N12 O10'
_chemical_formula_weight         802.50
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.7765(9)
_cell_length_b                   13.3012(11)
_cell_length_c                   11.2337(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.472(3)
_cell_angle_gamma                90
_cell_volume                     1592.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1290 before and 0.0677 after correction. The Ratio of minimum to maximum transmission is 0.8164. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28648
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_min         2.388
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2940
_reflns_number_total             3699
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O2-H2
 0.87 with sigma of 0.01
 O3-H3
 0.87 with sigma of 0.01
 C14-H2
 1.924206 with sigma of 0.02
 Mn1-H2
 2.690825 with sigma of 0.02
 C10-H3
 1.906059 with sigma of 0.02
 Mn1-H3
 2.70532 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C8(H8), C9(H9), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.61901(3) 0.45695(2) 0.14375(3) 0.01078(14) Uani 1 1 d D . . . .
O2 O 0.47184(17) 0.42692(14) 0.24037(17) 0.0241(4) Uani 1 1 d D . . . .
H2 H 0.474(2) 0.3670(10) 0.279(2) 0.036 Uiso 1 1 d D U . . .
O5 O 0.89878(17) 0.19295(14) 0.53672(17) 0.0279(4) Uani 1 1 d . . . . .
O4 O 0.81014(19) 0.20160(14) 0.34717(17) 0.0279(4) Uani 1 1 d . . . . .
H4 H 0.7737 0.2450 0.3001 0.042 Uiso 1 1 calc R U . . .
O3 O 0.78459(18) 0.48308(14) 0.06402(17) 0.0249(4) Uani 1 1 d D . . . .
H3 H 0.8412(19) 0.4344(15) 0.068(2) 0.037 Uiso 1 1 d D U . . .
O1 O 0.73430(16) 0.36741(13) 0.26139(16) 0.0213(4) Uani 1 1 d . . . . .
N5 N 0.5157(2) 0.75328(16) 0.1297(2) 0.0224(5) Uani 1 1 d . . . . .
N4 N 0.4437(2) 0.73325(16) 0.0236(2) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.6885(2) 0.56006(15) 0.27920(19) 0.0179(4) Uani 1 1 d . . . . .
N6 N 0.6561(2) 0.65418(16) 0.27182(19) 0.0198(5) Uani 1 1 d . . . . .
N1 N 0.54141(19) 0.59445(16) 0.08266(18) 0.0192(5) Uani 1 1 d . . . . .
N3 N 0.45998(19) 0.63800(15) -0.00335(18) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.5737(2) 0.66798(18) 0.1637(2) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.7776(2) 0.41288(19) 0.3620(2) 0.0180(5) Uani 1 1 d . . . . .
C3 C 0.8055(2) 0.6733(2) 0.5078(2) 0.0219(5) Uani 1 1 d . . . . .
H3A H 0.7633 0.7153 0.4464 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8405(2) 0.35590(19) 0.4603(2) 0.0202(5) Uani 1 1 d . . . . .
C5 C 0.8793(2) 0.5085(2) 0.5807(2) 0.0196(5) Uani 1 1 d . . . . .
C6 C 0.8525(2) 0.2441(2) 0.4516(2) 0.0215(5) Uani 1 1 d . . . . .
C7 C 0.8144(2) 0.5691(2) 0.4873(2) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.8577(2) 0.7146(2) 0.6167(2) 0.0249(6) Uani 1 1 d . . . . .
H8 H 0.8507 0.7849 0.6291 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9204(2) 0.6550(2) 0.7089(2) 0.0258(6) Uani 1 1 d . . . . .
H9 H 0.9549 0.6845 0.7835 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7996(3) 0.5413(2) -0.0403(3) 0.0288(7) Uani 1 1 d D . . . .
H10A H 0.7978 0.4967 -0.1099 0.043 Uiso 1 1 calc R U . . .
H10B H 0.8800 0.5769 -0.0263 0.043 Uiso 1 1 calc R U . . .
H10C H 0.7311 0.5903 -0.0559 0.043 Uiso 1 1 calc R U . . .
C11 C 0.8889(2) 0.4028(2) 0.5644(2) 0.0208(5) Uani 1 1 d . . . . .
H11 H 0.9307 0.3635 0.6287 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9321(3) 0.5532(2) 0.6908(2) 0.0239(6) Uani 1 1 d . . . . .
H12 H 0.9759 0.5127 0.7529 0.029 Uiso 1 1 calc R U . . .
C13 C 0.7618(2) 0.51944(19) 0.3773(2) 0.0182(5) Uani 1 1 d . . . . .
C14 C 0.4178(3) 0.4968(2) 0.3152(3) 0.0335(7) Uani 1 1 d D . . . .
H14A H 0.3861 0.5554 0.2674 0.050 Uiso 1 1 calc R U . . .
H14B H 0.4819 0.5183 0.3814 0.050 Uiso 1 1 calc R U . . .
H14C H 0.3485 0.4643 0.3480 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.0881(17) . ?
Mn1 O3 2.1397(19) . ?
Mn1 O1 2.0554(18) . ?
Mn1 N2 2.103(2) . ?
Mn1 N1 2.085(2) . ?
Mn1 N3 2.100(2) 3_665 ?
O2 H2 0.904(9) . ?
O2 C14 1.433(3) . ?
O5 C6 1.219(3) . ?
O4 H4 0.8400 . ?
O4 C6 1.321(3) . ?
O3 H3 0.886(9) . ?
O3 C10 1.433(3) . ?
O1 C2 1.306(3) . ?
N5 N4 1.349(3) . ?
N5 C1 1.325(3) . ?
N4 N3 1.320(3) . ?
N2 N6 1.299(3) . ?
N2 C13 1.369(3) . ?
N6 C1 1.406(3) . ?
N1 N3 1.338(3) . ?
N1 C1 1.347(3) . ?
N3 Mn1 2.100(2) 3_665 ?
C2 C4 1.425(4) . ?
C2 C13 1.441(4) . ?
C3 H3A 0.9500 . ?
C3 C7 1.410(4) . ?
C3 C8 1.383(4) . ?
C4 C6 1.497(4) . ?
C4 C11 1.360(4) . ?
C5 C7 1.423(4) . ?
C5 C11 1.423(4) . ?
C5 C12 1.415(4) . ?
C7 C13 1.441(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C12 1.378(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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 Mn1 O3 173.12(7) . . ?
O2 Mn1 N2 88.02(8) . . ?
O2 Mn1 N3 91.18(8) . 3_665 ?
O1 Mn1 O2 89.34(7) . . ?
O1 Mn1 O3 84.31(7) . . ?
O1 Mn1 N2 78.20(8) . . ?
O1 Mn1 N1 153.53(8) . . ?
O1 Mn1 N3 105.91(8) . 3_665 ?
N2 Mn1 O3 88.10(8) . . ?
N1 Mn1 O2 92.32(8) . . ?
N1 Mn1 O3 92.20(8) . . ?
N1 Mn1 N2 75.45(8) . . ?
N1 Mn1 N3 100.47(8) . 3_665 ?
N3 Mn1 O3 93.10(8) 3_665 . ?
N3 Mn1 N2 175.81(8) 3_665 . ?
Mn1 O2 H2 116.6(12) . . ?
C14 O2 Mn1 125.90(17) . . ?
C14 O2 H2 106.0(12) . . ?
C6 O4 H4 109.5 . . ?
Mn1 O3 H3 118.0(12) . . ?
C10 O3 Mn1 129.14(17) . . ?
C10 O3 H3 106.2(12) . . ?
C2 O1 Mn1 113.16(15) . . ?
C1 N5 N4 105.7(2) . . ?
N3 N4 N5 108.3(2) . . ?
N6 N2 Mn1 121.23(17) . . ?
N6 N2 C13 123.3(2) . . ?
C13 N2 Mn1 115.28(16) . . ?
N2 N6 C1 108.1(2) . . ?
N3 N1 Mn1 143.74(17) . . ?
N3 N1 C1 104.5(2) . . ?
C1 N1 Mn1 111.30(16) . . ?
N4 N3 Mn1 134.15(17) . 3_665 ?
N4 N3 N1 110.17(19) . . ?
N1 N3 Mn1 115.61(15) . 3_665 ?
N5 C1 N6 124.9(2) . . ?
N5 C1 N1 111.3(2) . . ?
N1 C1 N6 123.8(2) . . ?
O1 C2 C4 119.5(2) . . ?
O1 C2 C13 121.7(2) . . ?
C4 C2 C13 118.8(2) . . ?
C7 C3 H3A 119.8 . . ?
C8 C3 H3A 119.8 . . ?
C8 C3 C7 120.4(3) . . ?
C2 C4 C6 120.9(2) . . ?
C11 C4 C2 120.0(2) . . ?
C11 C4 C6 119.1(2) . . ?
C7 C5 C11 120.1(2) . . ?
C12 C5 C7 119.8(2) . . ?
C12 C5 C11 120.0(2) . . ?
O5 C6 O4 120.4(2) . . ?
O5 C6 C4 122.2(2) . . ?
O4 C6 C4 117.4(2) . . ?
C3 C7 C5 118.4(2) . . ?
C3 C7 C13 124.2(2) . . ?
C5 C7 C13 117.4(2) . . ?
C3 C8 H8 119.3 . . ?
C3 C8 C9 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C12 C9 C8 119.5(3) . . ?
C12 C9 H9 120.2 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C5 122.5(2) . . ?
C4 C11 H11 118.7 . . ?
C5 C11 H11 118.7 . . ?
C5 C12 H12 119.7 . . ?
C9 C12 C5 120.6(3) . . ?
C9 C12 H12 119.7 . . ?
N2 C13 C2 110.9(2) . . ?
N2 C13 C7 128.1(2) . . ?
C2 C13 C7 121.0(2) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
Mn1 O1 C2 C4 169.06(17) . . . . ?
Mn1 O1 C2 C13 -9.9(3) . . . . ?
Mn1 N2 N6 C1 -0.3(3) . . . . ?
Mn1 N2 C13 C2 2.0(2) . . . . ?
Mn1 N2 C13 C7 -174.9(2) . . . . ?
Mn1 N1 N3 Mn1 -6.2(3) . . . 3_665 ?
Mn1 N1 N3 N4 171.1(2) . . . . ?
Mn1 N1 C1 N5 -174.49(16) . . . . ?
Mn1 N1 C1 N6 3.9(3) . . . . ?
O1 C2 C4 C6 -2.7(3) . . . . ?
O1 C2 C4 C11 178.3(2) . . . . ?
O1 C2 C13 N2 5.3(3) . . . . ?
O1 C2 C13 C7 -177.6(2) . . . . ?
N5 N4 N3 Mn1 176.57(17) . . . 3_665 ?
N5 N4 N3 N1 -0.1(3) . . . . ?
N4 N5 C1 N6 -178.2(2) . . . . ?
N4 N5 C1 N1 0.2(3) . . . . ?
N2 N6 C1 N5 175.7(2) . . . . ?
N2 N6 C1 N1 -2.5(3) . . . . ?
N6 N2 C13 C2 177.5(2) . . . . ?
N6 N2 C13 C7 0.6(4) . . . . ?
N3 N1 C1 N5 -0.2(3) . . . . ?
N3 N1 C1 N6 178.2(2) . . . . ?
C1 N5 N4 N3 -0.1(3) . . . . ?
C1 N1 N3 Mn1 -177.15(15) . . . 3_665 ?
C1 N1 N3 N4 0.2(3) . . . . ?
C2 C4 C6 O5 -175.4(2) . . . . ?
C2 C4 C6 O4 4.4(3) . . . . ?
C2 C4 C11 C5 0.2(4) . . . . ?
C3 C7 C13 N2 -5.0(4) . . . . ?
C3 C7 C13 C2 178.4(2) . . . . ?
C3 C8 C9 C12 0.8(4) . . . . ?
C4 C2 C13 N2 -173.6(2) . . . . ?
C4 C2 C13 C7 3.5(3) . . . . ?
C5 C7 C13 N2 175.0(2) . . . . ?
C5 C7 C13 C2 -1.6(3) . . . . ?
C6 C4 C11 C5 -178.8(2) . . . . ?
C7 C3 C8 C9 0.1(4) . . . . ?
C7 C5 C11 C4 1.7(3) . . . . ?
C7 C5 C12 C9 0.4(4) . . . . ?
C8 C3 C7 C5 -0.7(4) . . . . ?
C8 C3 C7 C13 179.3(2) . . . . ?
C8 C9 C12 C5 -1.0(4) . . . . ?
C11 C4 C6 O5 3.6(4) . . . . ?
C11 C4 C6 O4 -176.6(2) . . . . ?
C11 C5 C7 C3 179.1(2) . . . . ?
C11 C5 C7 C13 -0.9(3) . . . . ?
C11 C5 C12 C9 -178.2(2) . . . . ?
C12 C5 C7 C3 0.4(3) . . . . ?
C12 C5 C7 C13 -179.6(2) . . . . ?
C12 C5 C11 C4 -179.7(2) . . . . ?
C13 N2 N6 C1 -175.6(2) . . . . ?
C13 C2 C4 C6 176.2(2) . . . . ?
C13 C2 C4 C11 -2.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2262216'
loop_
_audit_author_name
_audit_author_address
'Meng Yang'
;Guangzhou University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C24.6 H23.80 Mn3 N12 O12.30 S0.3), 7.4(C2 H6 O S), H0.50'
_chemical_formula_sum            'C64 H93 Mn6 N24 O32.50 S8'
_chemical_formula_weight         2304.75
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6758(13)
_cell_length_b                   12.4221(15)
_cell_length_c                   19.041(2)
_cell_angle_alpha                82.3150(10)
_cell_angle_beta                 79.293(2)
_cell_angle_gamma                72.4750(10)
_cell_volume                     2357.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6740
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.250
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0550 before and 0.0345 after correction. The Ratio of minimum to maximum transmission is 0.8830. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1183
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19002
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         1.092
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   '\f and \w scans'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8258
_reflns_number_total             10085
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         10085
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+19.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2152
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 S5-C30
 1.78 with sigma of 0.01
 S4-C31 = S4-C32
 1.78 with sigma of 0.01
 S3-O16 = S4-O17
 1.5 with sigma of 0.01
 S3-C33 = S3-C34 = S4-C31 = S4-C32
 1.78 with sigma of 0.01
 S5-O18 = S6-O19
 1.5 with sigma of 0.01
 S6-C36 = S5-C29 = S5-C30 = S6-C35
 1.78 with sigma of 0.01
 O16-H14A
 1.8 with sigma of 0.01
 C29-C30
 2.7 with sigma of 0.01
 O17-C31 = O17-C32
 2.65 with sigma of 0.01
 S4-C31 \\sim S4-C32
 with sigma of 0.02
 S3-O16 \\sim S4-O17
 with sigma of 0.02
 S3-C33 \\sim S3-C34 \\sim S4-C31 \\sim S4-C32
 with sigma of 0.02
 S5-O18 \\sim S6-O19
 with sigma of 0.02
 S5-C29 \\sim S6-C36 \\sim S5-C30 \\sim S6-C35
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 O16, S3, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S4, O17, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S6, C35, C36, O19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O18, S5, C29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: S5(0.6) S4(0.7) O17(0.7) O18(0.6) C29(0.6) H29A(0.6) H29B(0.6)
 H29C(0.6) C30(0.6) H30A(0.6) H30B(0.6) H30C(0.6) C31(0.7) H31A(0.7) H31B(0.7)
 H31C(0.7) C32(0.7) H32A(0.7) H32B(0.7) H32C(0.7) O14(0.42) H14A(0.42)
 H14B(0.42) S3(0.3) C33(0.3) H33A(0.3) H33B(0.3) H33C(0.3) C34(0.3) H34A(0.3)
 H34B(0.3) H34C(0.3) O16(0.3) S6(0.4) C35(0.4) H35A(0.4) H35B(0.4) H35C(0.4)
 C36(0.4) H36A(0.4) H36B(0.4) H36C(0.4) O19(0.4) O20(0.25) H20A(0.25)
 H20B(0.25) O15(0.58) H15A(0.58) H15B(0.58)
5.a Free rotating group:
 O14(H14A,H14B), O20(H20A,H20B), O15(H15A,H15B)
5.b Rotating group:
 O10(H10A,H10B), O3(H3A,H3B), O2(H2A,H2B), O11(H11A,H11B), O7(H7A,H7B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C11(H11), C12(H12), C14(H14), C18(H18), C22(H22), C23(H23),
 C24(H24), C26(H26)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mn3 Mn 0.46386(8) 0.41780(6) 0.08056(4) 0.01380(19) Uani 1 1 d . . . . .
Mn1 Mn 0.56720(8) 0.06313(6) 0.41772(4) 0.01513(19) Uani 1 1 d . . . . .
Mn2 Mn 0.49732(8) 0.37821(6) 0.29342(4) 0.01580(19) Uani 1 1 d . . . . .
S2 S 0.99902(17) 0.22038(15) 0.36589(10) 0.0383(4) Uani 1 1 d . . . . .
S1 S 0.3173(2) -0.22391(18) 0.36293(10) 0.0432(5) Uani 1 1 d . . . . .
S5 S 0.9202(4) 0.1327(3) -0.07666(17) 0.0618(12) Uani 0.6 1 d D U P A 1
O9 O 0.5277(4) 0.5695(3) 0.03876(18) 0.0182(8) Uani 1 1 d . . . . .
O1 O 0.4119(4) 0.1042(3) 0.51837(19) 0.0171(8) Uani 1 1 d . . . . .
O8 O 0.5359(4) 0.4545(3) 0.17645(19) 0.0175(8) Uani 1 1 d . . . . .
O10 O 0.6576(4) 0.2916(3) 0.0719(2) 0.0224(8) Uani 1 1 d . . . . .
H10A H 0.6824 0.2741 0.1141 0.034 Uiso 1 1 d R U . . .
H10B H 0.7172 0.3218 0.0465 0.034 Uiso 1 1 d R U . . .
O4 O 0.4730(4) 0.2427(3) 0.3968(2) 0.0298(10) Uani 1 1 d . . . . .
O3 O 0.7277(5) 0.0927(4) 0.4617(2) 0.0304(10) Uani 1 1 d . . . . .
H3A H 0.6978 0.1167 0.5045 0.046 Uiso 1 1 d R U . . .
H3B H 0.7530 0.1487 0.4364 0.046 Uiso 1 1 d R U . . .
O2 O 0.4271(4) 0.0300(3) 0.3587(2) 0.0263(9) Uani 1 1 d . . . . .
H2A H 0.3650 0.0075 0.3887 0.039 Uiso 1 1 d R U . . .
H2B H 0.3832 0.0934 0.3370 0.039 Uiso 1 1 d R U . . .
O11 O 0.2675(4) 0.5401(3) 0.1075(2) 0.0301(10) Uani 1 1 d . . . . .
H11A H 0.2064 0.5047 0.1165 0.045 Uiso 1 1 d R U . . .
H11B H 0.2478 0.5865 0.0700 0.045 Uiso 1 1 d R U . . .
O6 O 0.4378(5) 0.5692(3) 0.2612(2) 0.0314(10) Uani 1 1 d . . . . .
N7 N 0.6202(4) 0.6886(4) -0.1738(2) 0.0161(9) Uani 1 1 d . . . . .
O5 O 0.3601(5) 0.4184(3) 0.3935(2) 0.0339(11) Uani 1 1 d . . . . .
S4 S 1.0105(3) 0.4257(4) 0.0743(3) 0.0853(13) Uani 0.7 1 d D U P B 1
N4 N 0.1763(5) -0.0871(4) 0.7901(2) 0.0201(10) Uani 1 1 d . . . . .
N6 N 0.2577(5) 0.0846(4) 0.6406(2) 0.0182(9) Uani 1 1 d . . . . .
N10 N 0.7236(5) 0.8201(4) -0.2163(2) 0.0211(10) Uani 1 1 d . . . . .
N2 N 0.3413(5) -0.2173(4) 0.7381(2) 0.0195(9) Uani 1 1 d . . . . .
N5 N 0.1859(5) 0.0669(4) 0.7009(2) 0.0179(9) Uani 1 1 d . . . . .
N8 N 0.6338(4) 0.6982(4) -0.2453(2) 0.0170(9) Uani 1 1 d . . . . .
N11 N 0.6730(5) 0.7880(4) -0.0876(2) 0.0199(9) Uani 1 1 d . . . . .
N12 N 0.6164(4) 0.7233(4) -0.0427(2) 0.0155(9) Uani 1 1 d . . . . .
N3 N 0.2499(4) -0.1971(4) 0.7956(2) 0.0204(10) Uani 1 1 d . . . . .
N9 N 0.6967(5) 0.7766(4) -0.2708(2) 0.0210(10) Uani 1 1 d . . . . .
N1 N 0.3323(4) -0.1225(4) 0.6941(2) 0.0172(9) Uani 1 1 d . . . . .
O12 O 0.2731(6) -0.1130(4) 0.3985(3) 0.0451(13) Uani 1 1 d . . . . .
O13 O 0.8517(5) 0.2477(5) 0.3943(3) 0.0480(14) Uani 1 1 d . . . . .
O7 O 0.6555(6) 0.4186(5) 0.3369(3) 0.0490(13) Uani 1 1 d . U . . .
H7A H 0.7109 0.3561 0.3519 0.073 Uiso 1 1 d R U . . .
H7B H 0.7036 0.4481 0.3019 0.073 Uiso 1 1 d R U . . .
C1 C 0.5625(6) 0.8359(4) 0.1371(3) 0.0197(11) Uani 1 1 d . . . . .
C2 C 0.2308(5) -0.0455(4) 0.7276(3) 0.0149(10) Uani 1 1 d . . . . .
C3 C 0.6029(5) 0.8330(4) 0.0623(3) 0.0180(10) Uani 1 1 d . . . . .
C4 C 0.5439(5) 0.6489(4) 0.0705(3) 0.0172(10) Uani 1 1 d . . . . .
C5 C 0.5605(6) 0.9293(5) 0.1728(3) 0.0243(12) Uani 1 1 d . . . . .
H5 H 0.5323 0.9300 0.2231 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4917(6) 0.5543(4) 0.1979(3) 0.0183(11) Uani 1 1 d . . . . .
C7 C 0.6441(6) 0.9265(5) 0.0251(3) 0.0239(12) Uani 1 1 d . . . . .
H7 H 0.6737 0.9271 -0.0252 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6743(5) 0.7638(4) -0.1578(3) 0.0166(10) Uani 1 1 d . . . . .
C9 C 0.5926(5) 0.7382(4) 0.0291(3) 0.0173(10) Uani 1 1 d . . . . .
C10 C 0.5160(6) 0.6523(4) 0.1479(3) 0.0180(10) Uani 1 1 d . . . . .
C11 C 0.5224(6) 0.7434(5) 0.1772(3) 0.0222(11) Uani 1 1 d . . . . .
H11 H 0.4987 0.7459 0.2277 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5991(6) 1.0187(5) 0.1349(3) 0.0244(12) Uani 1 1 d . . . . .
H12 H 0.5969 1.0819 0.1587 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3193(5) 0.1942(4) 0.5387(3) 0.0174(10) Uani 1 1 d . . . . .
C14 C 0.6417(6) 1.0164(5) 0.0611(3) 0.0257(12) Uani 1 1 d . . . . .
H14 H 0.6697 1.0781 0.0351 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3027(6) 0.3025(4) 0.4962(3) 0.0192(11) Uani 1 1 d . . . . .
C16 C 0.2299(6) 0.1911(4) 0.6048(3) 0.0207(11) Uani 1 1 d . . . . .
C17 C 0.3841(5) 0.3220(4) 0.4254(3) 0.0175(10) Uani 1 1 d . . . . .
O17 O 1.0409(9) 0.4605(9) 0.1396(6) 0.075(3) Uani 0.7 1 d D U P B 1
C18 C 0.2033(6) 0.3957(4) 0.5204(3) 0.0268(13) Uani 1 1 d . . . . .
H18 H 0.1933 0.4654 0.4916 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1159(7) 0.3934(5) 0.5852(3) 0.0289(14) Uani 1 1 d . . . . .
C20 C 0.1242(6) 0.2895(5) 0.6286(3) 0.0294(14) Uani 1 1 d . . . . .
O18 O 0.8373(9) 0.2427(7) -0.0448(5) 0.0441(18) Uani 0.6 1 d D U P A 1
C21 C 1.0822(7) 0.1637(7) 0.4409(4) 0.0427(17) Uani 1 1 d . . . . .
H21A H 1.0571 0.2203 0.4761 0.064 Uiso 1 1 calc R U . . .
H21B H 1.1785 0.1439 0.4251 0.064 Uiso 1 1 calc R U . . .
H21C H 1.0570 0.0958 0.4628 0.064 Uiso 1 1 calc R U . . .
C22 C -0.0729(8) 0.4945(6) 0.6672(4) 0.046(2) Uani 1 1 d . . . . .
H22 H -0.1366 0.5630 0.6811 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0291(8) 0.2932(6) 0.6916(4) 0.049(2) Uani 1 1 d . . . . .
H23 H 0.0324 0.2263 0.7227 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0172(8) 0.4933(5) 0.6057(4) 0.0406(18) Uani 1 1 d . . . . .
H24 H 0.0132 0.5617 0.5759 0.049 Uiso 1 1 calc R U . . .
C25 C 1.0384(8) 0.0937(7) 0.3231(4) 0.0466(19) Uani 1 1 d . . . . .
H25A H 1.0052 0.0370 0.3558 0.070 Uiso 1 1 calc R U . . .
H25B H 1.1351 0.0649 0.3101 0.070 Uiso 1 1 calc R U . . .
H25C H 0.9967 0.1089 0.2797 0.070 Uiso 1 1 calc R U . . .
C26 C -0.0692(9) 0.3928(6) 0.7089(4) 0.055(2) Uani 1 1 d . . . . .
H26 H -0.1349 0.3914 0.7500 0.066 Uiso 1 1 calc R U . . .
C27 C 0.2246(10) -0.3079(7) 0.4162(6) 0.063(3) Uani 1 1 d . . . . .
H27A H 0.2281 -0.3042 0.4669 0.095 Uiso 1 1 calc R U . . .
H27B H 0.2618 -0.3865 0.4038 0.095 Uiso 1 1 calc R U . . .
H27C H 0.1321 -0.2799 0.4077 0.095 Uiso 1 1 calc R U . . .
C28 C 0.4687(11) -0.2945(11) 0.3858(7) 0.092(4) Uani 1 1 d . . . . .
H28A H 0.5285 -0.2464 0.3720 0.137 Uiso 1 1 calc R U . . .
H28B H 0.5053 -0.3641 0.3609 0.137 Uiso 1 1 calc R U . . .
H28C H 0.4596 -0.3140 0.4378 0.137 Uiso 1 1 calc R U . . .
C29 C 1.0580(11) 0.1806(13) -0.1229(7) 0.069(3) Uani 0.6 1 d D U P A 1
H29A H 1.0265 0.2457 -0.1568 0.103 Uiso 0.6 1 calc R U P A 1
H29B H 1.1225 0.1193 -0.1490 0.103 Uiso 0.6 1 calc R U P A 1
H29C H 1.1006 0.2032 -0.0881 0.103 Uiso 0.6 1 calc R U P A 1
C30 C 0.8576(14) 0.1137(14) -0.1536(5) 0.074(3) Uani 0.6 1 d D U P A 1
H30A H 0.7741 0.0936 -0.1382 0.111 Uiso 0.6 1 calc R U P A 1
H30B H 0.9228 0.0529 -0.1799 0.111 Uiso 0.6 1 calc R U P A 1
H30C H 0.8416 0.1843 -0.1849 0.111 Uiso 0.6 1 calc R U P A 1
C31 C 1.0003(18) 0.2841(8) 0.0941(11) 0.103(5) Uani 0.7 1 d D U P B 1
H31A H 1.0882 0.2332 0.1008 0.154 Uiso 0.7 1 calc R U P B 1
H31B H 0.9700 0.2614 0.0544 0.154 Uiso 0.7 1 calc R U P B 1
H31C H 0.9372 0.2796 0.1382 0.154 Uiso 0.7 1 calc R U P B 1
C32 C 0.8396(8) 0.4976(16) 0.0692(9) 0.095(5) Uani 0.7 1 d D U P B 1
H32A H 0.7861 0.4904 0.1164 0.143 Uiso 0.7 1 calc R U P B 1
H32B H 0.8091 0.4640 0.0343 0.143 Uiso 0.7 1 calc R U P B 1
H32C H 0.8299 0.5779 0.0542 0.143 Uiso 0.7 1 calc R U P B 1
O14 O 0.7779(13) 0.4371(13) 0.2458(9) 0.060(4) Uani 0.42 1 d G . P C 2
H14A H 0.8422 0.3812 0.2600 0.090 Uiso 0.42 1 d DG U P C 2
H14B H 0.7192 0.4052 0.2394 0.090 Uiso 0.42 1 d G U P C 2
S3 S 1.0035(6) 0.4067(7) 0.1551(4) 0.0521(18) Uani 0.3 1 d D U P C 2
C33 C 1.047(3) 0.520(2) 0.0993(15) 0.056(5) Uani 0.3 1 d D U P C 2
H33A H 1.1396 0.4935 0.0761 0.083 Uiso 0.3 1 calc R U P C 2
H33B H 1.0370 0.5820 0.1283 0.083 Uiso 0.3 1 calc R U P C 2
H33C H 0.9888 0.5459 0.0627 0.083 Uiso 0.3 1 calc R U P C 2
C34 C 0.977(4) 0.317(3) 0.0974(17) 0.062(5) Uani 0.3 1 d D U P C 2
H34A H 0.9430 0.3626 0.0552 0.093 Uiso 0.3 1 calc R U P C 2
H34B H 0.9119 0.2785 0.1231 0.093 Uiso 0.3 1 calc R U P C 2
H34C H 1.0610 0.2606 0.0822 0.093 Uiso 0.3 1 calc R U P C 2
O16 O 0.8553(11) 0.4629(19) 0.1749(15) 0.076(4) Uani 0.3 1 d D U P C 2
S6 S 0.8814(8) 0.1668(7) -0.1211(5) 0.089(2) Uani 0.4 1 d D U P D 2
C35 C 0.857(4) 0.0308(16) -0.116(2) 0.103(7) Uani 0.4 1 d D U P D 2
H35A H 0.9275 -0.0164 -0.1494 0.154 Uiso 0.4 1 calc R U P D 2
H35B H 0.7704 0.0383 -0.1299 0.154 Uiso 0.4 1 calc R U P D 2
H35C H 0.8598 -0.0047 -0.0674 0.154 Uiso 0.4 1 calc R U P D 2
C36 C 1.0435(16) 0.141(3) -0.0995(18) 0.094(6) Uani 0.4 1 d D U P D 2
H36A H 1.0443 0.1106 -0.0493 0.140 Uiso 0.4 1 calc R U P D 2
H36B H 1.0683 0.2117 -0.1068 0.140 Uiso 0.4 1 calc R U P D 2
H36C H 1.1072 0.0855 -0.1306 0.140 Uiso 0.4 1 calc R U P D 2
O19 O 0.7826(12) 0.2271(9) -0.0607(6) 0.036(3) Uani 0.4 1 d D U P D 2
O20 O 0.5000 -0.5000 0.5000 0.091(7) Uani 0.5 2 d GS U P . .
H20A H 0.5352 -0.5125 0.4558 0.136 Uiso 0.25 1 d G U P . .
H20B H 0.4859 -0.4275 0.5014 0.136 Uiso 0.25 1 d G U P . .
O15 O 0.8114(9) 0.5498(10) 0.2449(6) 0.054(3) Uani 0.58 1 d G . P . .
H15A H 0.8850 0.5008 0.2285 0.081 Uiso 0.58 1 d G U P C 1
H15B H 0.8347 0.5871 0.2733 0.081 Uiso 0.58 1 d G U P C 1


_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
Mn3 O9 2.195(3) . ?
Mn3 O9 2.243(4) 2_665 ?
Mn3 O8 2.256(4) . ?
Mn3 O10 2.180(4) . ?
Mn3 O11 2.204(4) . ?
Mn3 N7 2.280(4) 2_665 ?
Mn3 N12 2.407(4) 2_665 ?
Mn1 O1 2.292(3) . ?
Mn1 O1 2.235(3) 2_656 ?
Mn1 O4 2.169(4) . ?
Mn1 O3 2.183(4) . ?
Mn1 O2 2.189(4) . ?
Mn1 N6 2.408(4) 2_656 ?
Mn1 N1 2.332(4) 2_656 ?
Mn2 O8 2.315(3) . ?
Mn2 O4 2.443(4) . ?
Mn2 O6 2.293(4) . ?
Mn2 O5 2.192(4) . ?
Mn2 N2 2.278(5) 2_656 ?
Mn2 N8 2.283(5) 2_665 ?
Mn2 O7 2.220(5) . ?
S2 O13 1.515(5) . ?
S2 C21 1.774(7) . ?
S2 C25 1.771(8) . ?
S1 O12 1.523(5) . ?
S1 C27 1.750(9) . ?
S1 C28 1.697(11) . ?
S5 O18 1.520(6) . ?
S5 C29 1.789(7) . ?
S5 C30 1.789(6) . ?
O9 Mn3 2.243(4) 2_665 ?
O9 C4 1.292(6) . ?
O1 Mn1 2.235(3) 2_656 ?
O1 C13 1.299(6) . ?
O8 C6 1.280(6) . ?
O10 H10A 0.8712 . ?
O10 H10B 0.8719 . ?
O4 C17 1.247(6) . ?
O3 H3A 0.8762 . ?
O3 H3B 0.8750 . ?
O2 H2A 0.8789 . ?
O2 H2B 0.8795 . ?
O11 H11A 0.8715 . ?
O11 H11B 0.8711 . ?
O6 C6 1.248(7) . ?
N7 Mn3 2.280(4) 2_665 ?
N7 N8 1.335(6) . ?
N7 C8 1.329(7) . ?
O5 C17 1.244(6) . ?
S4 O17 1.489(7) . ?
S4 C31 1.781(6) . ?
S4 C32 1.789(6) . ?
N4 N3 1.357(6) . ?
N4 C2 1.334(6) . ?
N6 Mn1 2.408(4) 2_656 ?
N6 N5 1.290(6) . ?
N6 C16 1.378(7) . ?
N10 N9 1.343(7) . ?
N10 C8 1.343(6) . ?
N2 Mn2 2.278(5) 2_656 ?
N2 N3 1.320(6) . ?
N2 N1 1.340(6) . ?
N5 C2 1.390(7) . ?
N8 Mn2 2.283(5) 2_665 ?
N8 N9 1.334(6) . ?
N11 N12 1.288(6) . ?
N11 C8 1.405(7) . ?
N12 Mn3 2.407(4) 2_665 ?
N12 C9 1.371(7) . ?
N1 Mn1 2.332(4) 2_656 ?
N1 C2 1.333(6) . ?
O7 H7A 0.8727 . ?
O7 H7B 0.8735 . ?
C1 C3 1.411(7) . ?
C1 C5 1.414(7) . ?
C1 C11 1.424(7) . ?
C3 C7 1.420(7) . ?
C3 C9 1.450(7) . ?
C4 C9 1.443(7) . ?
C4 C10 1.452(7) . ?
C5 H5 0.9500 . ?
C5 C12 1.369(8) . ?
C6 C10 1.498(7) . ?
C7 H7 0.9500 . ?
C7 C14 1.377(8) . ?
C10 C11 1.350(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C14 1.396(9) . ?
C13 C15 1.454(7) . ?
C13 C16 1.435(7) . ?
C14 H14 0.9500 . ?
C15 C17 1.495(7) . ?
C15 C18 1.379(7) . ?
C16 C20 1.450(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(8) . ?
C19 C20 1.425(8) . ?
C19 C24 1.411(8) . ?
C20 C23 1.416(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C24 1.370(9) . ?
C22 C26 1.393(10) . ?
C23 H23 0.9500 . ?
C23 C26 1.393(9) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O14 H7B 1.2037 . ?
O14 H14A 0.8701 . ?
O14 H14B 0.8694 . ?
O14 O15 1.543(18) . ?
S3 C33 1.766(9) . ?
S3 C34 1.778(9) . ?
S3 O16 1.522(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O16 O15 1.73(3) . ?
S6 C35 1.774(9) . ?
S6 C36 1.777(9) . ?
S6 O19 1.517(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O20 H20A 0.8694 . ?
O20 H20B 0.8700 . ?
O15 H15A 0.8702 . ?
O15 H15B 0.8698 . ?

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
O9 Mn3 O9 73.96(14) . 2_665 ?
O9 Mn3 O8 149.33(13) 2_665 . ?
O9 Mn3 O8 78.48(13) . . ?
O9 Mn3 O11 84.18(16) . . ?
O9 Mn3 N7 134.03(14) 2_665 2_665 ?
O9 Mn3 N7 150.34(15) . 2_665 ?
O9 Mn3 N12 141.19(14) . 2_665 ?
O9 Mn3 N12 67.56(13) 2_665 2_665 ?
O8 Mn3 N7 75.87(14) . 2_665 ?
O8 Mn3 N12 140.04(13) . 2_665 ?
O10 Mn3 O9 90.41(15) . 2_665 ?
O10 Mn3 O9 99.16(15) . . ?
O10 Mn3 O8 80.86(14) . . ?
O10 Mn3 O11 171.06(16) . . ?
O10 Mn3 N7 91.26(15) . 2_665 ?
O10 Mn3 N12 86.24(15) . 2_665 ?
O11 Mn3 O9 98.50(16) . 2_665 ?
O11 Mn3 O8 91.76(15) . . ?
O11 Mn3 N7 81.98(16) . 2_665 ?
O11 Mn3 N12 96.38(16) . 2_665 ?
N7 Mn3 N12 66.73(15) 2_665 2_665 ?
O1 Mn1 O1 76.12(14) 2_656 . ?
O1 Mn1 N6 68.49(14) 2_656 2_656 ?
O1 Mn1 N6 144.55(14) . 2_656 ?
O1 Mn1 N1 134.30(14) 2_656 2_656 ?
O1 Mn1 N1 149.52(14) . 2_656 ?
O4 Mn1 O1 153.40(14) . 2_656 ?
O4 Mn1 O1 77.41(13) . . ?
O4 Mn1 O3 93.05(18) . . ?
O4 Mn1 O2 88.07(17) . . ?
O4 Mn1 N6 138.03(15) . 2_656 ?
O4 Mn1 N1 72.12(15) . 2_656 ?
O3 Mn1 O1 91.87(15) . 2_656 ?
O3 Mn1 O1 95.34(15) . . ?
O3 Mn1 O2 171.46(16) . . ?
O3 Mn1 N6 84.13(16) . 2_656 ?
O3 Mn1 N1 86.71(16) . 2_656 ?
O2 Mn1 O1 90.90(14) . 2_656 ?
O2 Mn1 O1 93.17(15) . . ?
O2 Mn1 N6 89.37(16) . 2_656 ?
O2 Mn1 N1 85.57(16) . 2_656 ?
N1 Mn1 N6 65.92(15) 2_656 2_656 ?
O8 Mn2 O4 161.52(13) . . ?
O6 Mn2 O8 56.92(13) . . ?
O6 Mn2 O4 140.79(14) . . ?
O5 Mn2 O8 139.99(15) . . ?
O5 Mn2 O4 54.98(14) . . ?
O5 Mn2 O6 86.46(15) . . ?
O5 Mn2 N2 131.40(15) . 2_656 ?
O5 Mn2 N8 95.84(18) . 2_665 ?
O5 Mn2 O7 90.7(2) . . ?
N2 Mn2 O8 88.31(14) 2_656 . ?
N2 Mn2 O4 76.64(14) 2_656 . ?
N2 Mn2 O6 140.14(16) 2_656 . ?
N2 Mn2 N8 83.69(17) 2_656 2_665 ?
N8 Mn2 O8 82.13(14) 2_665 . ?
N8 Mn2 O4 85.57(16) 2_665 . ?
N8 Mn2 O6 107.42(17) 2_665 . ?
O7 Mn2 O8 99.06(19) . . ?
O7 Mn2 O4 90.3(2) . . ?
O7 Mn2 O6 82.63(19) . . ?
O7 Mn2 N2 84.70(19) . 2_656 ?
O7 Mn2 N8 168.29(19) . 2_665 ?
O13 S2 C21 106.3(3) . . ?
O13 S2 C25 105.5(3) . . ?
C25 S2 C21 98.0(4) . . ?
O12 S1 C27 104.5(4) . . ?
O12 S1 C28 106.1(4) . . ?
C28 S1 C27 98.6(6) . . ?
O18 S5 C29 98.0(7) . . ?
O18 S5 C30 110.5(7) . . ?
C29 S5 C30 97.9(5) . . ?
Mn3 O9 Mn3 106.04(14) . 2_665 ?
C4 O9 Mn3 131.9(3) . . ?
C4 O9 Mn3 121.6(3) . 2_665 ?
Mn1 O1 Mn1 103.88(14) 2_656 . ?
C13 O1 Mn1 134.4(3) . . ?
C13 O1 Mn1 121.4(3) . 2_656 ?
Mn3 O8 Mn2 126.76(16) . . ?
C6 O8 Mn3 118.9(3) . . ?
C6 O8 Mn2 90.0(3) . . ?
Mn3 O10 H10A 109.5 . . ?
Mn3 O10 H10B 109.3 . . ?
H10A O10 H10B 104.4 . . ?
Mn1 O4 Mn2 132.99(18) . . ?
C17 O4 Mn1 140.2(3) . . ?
C17 O4 Mn2 86.8(3) . . ?
Mn1 O3 H3A 109.8 . . ?
Mn1 O3 H3B 109.8 . . ?
H3A O3 H3B 104.2 . . ?
Mn1 O2 H2A 110.0 . . ?
Mn1 O2 H2B 110.0 . . ?
H2A O2 H2B 104.0 . . ?
Mn3 O11 H11A 109.5 . . ?
Mn3 O11 H11B 109.5 . . ?
H11A O11 H11B 104.4 . . ?
C6 O6 Mn2 91.8(3) . . ?
N8 N7 Mn3 137.7(3) . 2_665 ?
C8 N7 Mn3 117.2(3) . 2_665 ?
C8 N7 N8 105.1(4) . . ?
C17 O5 Mn2 98.7(3) . . ?
O17 S4 C31 107.3(6) . . ?
O17 S4 C32 106.6(5) . . ?
C31 S4 C32 99.6(9) . . ?
C2 N4 N3 103.7(4) . . ?
N5 N6 Mn1 123.1(3) . 2_656 ?
N5 N6 C16 119.5(4) . . ?
C16 N6 Mn1 117.3(3) . 2_656 ?
N9 N10 C8 103.5(4) . . ?
N3 N2 Mn2 131.1(3) . 2_656 ?
N3 N2 N1 110.0(4) . . ?
N1 N2 Mn2 118.9(3) . 2_656 ?
N6 N5 C2 110.0(4) . . ?
N7 N8 Mn2 115.8(3) . 2_665 ?
N9 N8 Mn2 132.8(3) . 2_665 ?
N9 N8 N7 108.8(4) . . ?
N12 N11 C8 109.2(4) . . ?
N11 N12 Mn3 122.4(3) . 2_665 ?
N11 N12 C9 120.0(4) . . ?
C9 N12 Mn3 117.6(3) . 2_665 ?
N2 N3 N4 109.2(4) . . ?
N8 N9 N10 110.0(4) . . ?
N2 N1 Mn1 139.1(3) . 2_656 ?
C2 N1 Mn1 116.8(3) . 2_656 ?
C2 N1 N2 104.1(4) . . ?
Mn2 O7 H7A 109.7 . . ?
Mn2 O7 H7B 109.0 . . ?
H7A O7 H7B 104.3 . . ?
C3 C1 C5 121.2(5) . . ?
C3 C1 C11 119.4(5) . . ?
C5 C1 C11 119.5(5) . . ?
N4 C2 N5 123.0(5) . . ?
N1 C2 N4 113.0(4) . . ?
N1 C2 N5 124.0(4) . . ?
C1 C3 C7 117.0(5) . . ?
C1 C3 C9 117.6(5) . . ?
C7 C3 C9 125.3(5) . . ?
O9 C4 C9 120.2(5) . . ?
O9 C4 C10 122.5(4) . . ?
C9 C4 C10 117.4(4) . . ?
C1 C5 H5 120.0 . . ?
C12 C5 C1 120.1(5) . . ?
C12 C5 H5 120.0 . . ?
O8 C6 C10 119.1(5) . . ?
O6 C6 O8 120.6(5) . . ?
O6 C6 C10 120.0(5) . . ?
C3 C7 H7 119.6 . . ?
C14 C7 C3 120.7(5) . . ?
C14 C7 H7 119.6 . . ?
N7 C8 N10 112.6(5) . . ?
N7 C8 N11 124.3(4) . . ?
N10 C8 N11 123.0(5) . . ?
N12 C9 C3 127.1(5) . . ?
N12 C9 C4 111.0(4) . . ?
C4 C9 C3 121.8(5) . . ?
C4 C10 C6 122.7(4) . . ?
C11 C10 C4 119.4(5) . . ?
C11 C10 C6 117.7(5) . . ?
C1 C11 H11 117.9 . . ?
C10 C11 C1 124.1(5) . . ?
C10 C11 H11 118.0 . . ?
C5 C12 H12 120.2 . . ?
C5 C12 C14 119.5(5) . . ?
C14 C12 H12 120.2 . . ?
O1 C13 C15 121.6(4) . . ?
O1 C13 C16 121.1(4) . . ?
C16 C13 C15 117.2(4) . . ?
C7 C14 C12 121.4(5) . . ?
C7 C14 H14 119.3 . . ?
C12 C14 H14 119.3 . . ?
C13 C15 C17 125.0(5) . . ?
C18 C15 C13 119.3(5) . . ?
C18 C15 C17 115.6(5) . . ?
N6 C16 C13 111.5(4) . . ?
N6 C16 C20 125.9(5) . . ?
C13 C16 C20 122.6(5) . . ?
O4 C17 C15 121.2(5) . . ?
O5 C17 O4 119.4(5) . . ?
O5 C17 C15 119.3(5) . . ?
C15 C18 H18 118.1 . . ?
C15 C18 C19 123.8(5) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 C24 119.7(5) . . ?
C24 C19 C20 120.4(5) . . ?
C19 C20 C16 117.1(5) . . ?
C23 C20 C16 126.4(5) . . ?
C23 C20 C19 116.5(5) . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 H22 120.7 . . ?
C24 C22 C26 118.5(6) . . ?
C26 C22 H22 120.7 . . ?
C20 C23 H23 119.3 . . ?
C26 C23 C20 121.5(6) . . ?
C26 C23 H23 119.3 . . ?
C19 C24 H24 119.1 . . ?
C22 C24 C19 121.8(6) . . ?
C22 C24 H24 119.1 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C23 121.2(6) . . ?
C22 C26 H26 119.4 . . ?
C23 C26 H26 119.4 . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S5 C29 H29A 109.5 . . ?
S5 C29 H29B 109.5 . . ?
S5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S5 C30 H30A 109.5 . . ?
S5 C30 H30B 109.5 . . ?
S5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S4 C31 H31A 109.5 . . ?
S4 C31 H31B 109.5 . . ?
S4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S4 C32 H32A 109.5 . . ?
S4 C32 H32B 109.5 . . ?
S4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H7B O14 H14A 98.4 . . ?
H7B O14 H14B 78.1 . . ?
H14A O14 H14B 104.5 . . ?
O15 O14 H7B 94.8 . . ?
O15 O14 H14A 109.5 . . ?
O15 O14 H14B 145.9 . . ?
C33 S3 C34 106.5(17) . . ?
O16 S3 C33 98.8(14) . . ?
O16 S3 C34 92.7(17) . . ?
S3 C33 H33A 109.5 . . ?
S3 C33 H33B 109.5 . . ?
S3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S3 C34 H34A 109.5 . . ?
S3 C34 H34B 109.5 . . ?
S3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
S3 O16 O15 115.6(15) . . ?
C35 S6 C36 104.9(18) . . ?
O19 S6 C35 105.8(12) . . ?
O19 S6 C36 107.7(13) . . ?
S6 C35 H35A 109.5 . . ?
S6 C35 H35B 109.5 . . ?
S6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S6 C36 H36A 109.5 . . ?
S6 C36 H36B 109.5 . . ?
S6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H20A O20 H20B 104.3 . . ?
O14 O15 O16 53.9(10) . . ?
H15A O15 H15B 104.5 . . ?

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
Mn3 O9 C4 C9 177.6(4) . . . . ?
Mn3 O9 C4 C9 -11.7(7) 2_665 . . . ?
Mn3 O9 C4 C10 168.9(4) 2_665 . . . ?
Mn3 O9 C4 C10 -1.8(8) . . . . ?
Mn3 O8 C6 O6 124.8(5) . . . . ?
Mn3 O8 C6 C10 -60.5(6) . . . . ?
Mn3 N7 N8 Mn2 17.9(6) 2_665 . . 2_665 ?
Mn3 N7 N8 N9 -178.2(4) 2_665 . . . ?
Mn3 N7 C8 N10 178.5(3) 2_665 . . . ?
Mn3 N7 C8 N11 -5.5(7) 2_665 . . . ?
Mn3 N12 C9 C3 -164.6(4) 2_665 . . . ?
Mn3 N12 C9 C4 11.0(6) 2_665 . . . ?
Mn1 O1 C13 C15 -5.0(8) . . . . ?
Mn1 O1 C13 C15 -178.1(4) 2_656 . . . ?
Mn1 O1 C13 C16 175.8(4) . . . . ?
Mn1 O1 C13 C16 2.7(7) 2_656 . . . ?
Mn1 O4 C17 O5 179.7(5) . . . . ?
Mn1 O4 C17 C15 -2.5(10) . . . . ?
Mn1 N6 N5 C2 3.8(6) 2_656 . . . ?
Mn1 N6 C16 C13 -3.1(6) 2_656 . . . ?
Mn1 N6 C16 C20 176.3(5) 2_656 . . . ?
Mn1 N1 C2 N4 178.0(4) 2_656 . . . ?
Mn1 N1 C2 N5 -2.3(7) 2_656 . . . ?
Mn2 O8 C6 O6 -8.3(6) . . . . ?
Mn2 O8 C6 C10 166.3(5) . . . . ?
Mn2 O4 C17 O5 -3.4(6) . . . . ?
Mn2 O4 C17 C15 174.5(5) . . . . ?
Mn2 O6 C6 O8 8.4(6) . . . . ?
Mn2 O6 C6 C10 -166.2(5) . . . . ?
Mn2 O5 C17 O4 3.8(6) . . . . ?
Mn2 O5 C17 C15 -174.1(4) . . . . ?
Mn2 N2 N3 N4 179.7(4) 2_656 . . . ?
Mn2 N2 N1 Mn1 3.2(7) 2_656 . . 2_656 ?
Mn2 N2 N1 C2 -179.6(3) 2_656 . . . ?
Mn2 N8 N9 N10 159.4(4) 2_665 . . . ?
O9 C4 C9 N12 -0.4(7) . . . . ?
O9 C4 C9 C3 175.5(5) . . . . ?
O9 C4 C10 C6 12.1(9) . . . . ?
O9 C4 C10 C11 -173.5(5) . . . . ?
O1 C13 C15 C17 2.0(9) . . . . ?
O1 C13 C15 C18 -179.6(6) . . . . ?
O1 C13 C16 N6 0.5(8) . . . . ?
O1 C13 C16 C20 -179.0(6) . . . . ?
O8 C6 C10 C4 22.4(8) . . . . ?
O8 C6 C10 C11 -152.2(5) . . . . ?
O6 C6 C10 C4 -162.9(6) . . . . ?
O6 C6 C10 C11 22.5(8) . . . . ?
N7 N8 N9 N10 -0.7(6) . . . . ?
N6 N5 C2 N4 178.7(5) . . . . ?
N6 N5 C2 N1 -1.0(7) . . . . ?
N6 C16 C20 C19 177.2(6) . . . . ?
N6 C16 C20 C23 -1.6(12) . . . . ?
N2 N1 C2 N4 0.1(6) . . . . ?
N2 N1 C2 N5 179.8(5) . . . . ?
N5 N6 C16 C13 -179.5(5) . . . . ?
N5 N6 C16 C20 -0.1(9) . . . . ?
N8 N7 C8 N10 -0.9(6) . . . . ?
N8 N7 C8 N11 175.2(5) . . . . ?
N11 N12 C9 C3 11.5(8) . . . . ?
N11 N12 C9 C4 -172.9(5) . . . . ?
N12 N11 C8 N7 2.4(7) . . . . ?
N12 N11 C8 N10 178.1(5) . . . . ?
N3 N4 C2 N5 -179.3(5) . . . . ?
N3 N4 C2 N1 0.4(6) . . . . ?
N3 N2 N1 Mn1 -177.8(4) . . . 2_656 ?
N3 N2 N1 C2 -0.6(6) . . . . ?
N9 N10 C8 N7 0.4(6) . . . . ?
N9 N10 C8 N11 -175.7(5) . . . . ?
N1 N2 N3 N4 0.9(6) . . . . ?
C1 C3 C7 C14 -1.2(9) . . . . ?
C1 C3 C9 N12 174.6(5) . . . . ?
C1 C3 C9 C4 -0.5(8) . . . . ?
C1 C5 C12 C14 -0.7(9) . . . . ?
C2 N4 N3 N2 -0.8(6) . . . . ?
C3 C1 C5 C12 -0.5(9) . . . . ?
C3 C1 C11 C10 -2.2(9) . . . . ?
C3 C7 C14 C12 0.0(9) . . . . ?
C4 C10 C11 C1 -3.6(9) . . . . ?
C5 C1 C3 C7 1.4(8) . . . . ?
C5 C1 C3 C9 -175.5(5) . . . . ?
C5 C1 C11 C10 177.4(6) . . . . ?
C5 C12 C14 C7 0.9(9) . . . . ?
C6 C10 C11 C1 171.1(5) . . . . ?
C7 C3 C9 N12 -2.0(9) . . . . ?
C7 C3 C9 C4 -177.1(5) . . . . ?
C8 N7 N8 Mn2 -163.0(3) . . . 2_665 ?
C8 N7 N8 N9 1.0(6) . . . . ?
C8 N10 N9 N8 0.2(6) . . . . ?
C8 N11 N12 Mn3 1.8(6) . . . 2_665 ?
C8 N11 N12 C9 -174.1(5) . . . . ?
C9 C3 C7 C14 175.4(6) . . . . ?
C9 C4 C10 C6 -167.4(5) . . . . ?
C9 C4 C10 C11 7.1(8) . . . . ?
C10 C4 C9 N12 179.1(5) . . . . ?
C10 C4 C9 C3 -5.1(8) . . . . ?
C11 C1 C3 C7 -178.9(5) . . . . ?
C11 C1 C3 C9 4.2(8) . . . . ?
C11 C1 C5 C12 179.8(6) . . . . ?
C13 C15 C17 O4 1.5(9) . . . . ?
C13 C15 C17 O5 179.4(6) . . . . ?
C13 C15 C18 C19 0.8(10) . . . . ?
C13 C16 C20 C19 -3.4(10) . . . . ?
C13 C16 C20 C23 177.8(7) . . . . ?
C15 C13 C16 N6 -178.8(5) . . . . ?
C15 C13 C16 C20 1.7(9) . . . . ?
C15 C18 C19 C20 -2.5(11) . . . . ?
C15 C18 C19 C24 179.9(7) . . . . ?
C16 N6 N5 C2 -180.0(5) . . . . ?
C16 C13 C15 C17 -178.7(5) . . . . ?
C16 C13 C15 C18 -0.4(8) . . . . ?
C16 C20 C23 C26 -179.5(8) . . . . ?
C17 C15 C18 C19 179.3(6) . . . . ?
C18 C15 C17 O4 -176.9(6) . . . . ?
C18 C15 C17 O5 1.0(8) . . . . ?
C18 C19 C20 C16 3.7(10) . . . . ?
C18 C19 C20 C23 -177.4(7) . . . . ?
C18 C19 C24 C22 177.8(8) . . . . ?
C19 C20 C23 C26 1.6(13) . . . . ?
C20 C19 C24 C22 0.2(13) . . . . ?
C20 C23 C26 C22 -3.9(16) . . . . ?
C24 C19 C20 C16 -178.8(7) . . . . ?
C24 C19 C20 C23 0.2(11) . . . . ?
C24 C22 C26 C23 4.3(15) . . . . ?
C26 C22 C24 C19 -2.4(14) . . . . ?
S3 O16 O15 O14 -113.6(19) . . . . ?
C33 S3 O16 O15 -82.8(18) . . . . ?
C34 S3 O16 O15 170.0(18) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_ALERT_2_B           
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PROBLEM: D-H Bond Without Acceptor  O15      --H15B     .     Please Check
RESPONSE: Check. This is related to the data set quality since the UNcoordinated water molecule was disordered. Therefore it is difficult to add the H atom correctly.Other crystals were tried and crystallized from other solvent, unfortunately, better quality crystals was not obtained.
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