# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data___tmp__
_database_code_depnum_ccdc_archive 'CCDC 2469490'
loop_
_audit_author_name
_audit_author_address
SS
;South China Normal University
China
;
_audit_update_record             
;
2025-07-03 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2025-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H48 Mn4 N8 O24, 2(C3 H7 N O), 0.71(H2 O1)'
_chemical_formula_sum            'C102 H63.43 Mn4 N10 O26.71'
_chemical_formula_weight         2076.21
_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 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.7346(5)
_cell_length_b                   13.7881(2)
_cell_length_c                   26.2173(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8218.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    210.00
_cell_measurement_theta_max      67.87
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    5.717
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5477
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1332 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.7273.
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    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4237
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50476
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.296
_diffrn_reflns_theta_min         3.892
_diffrn_ambient_temperature      210.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6375
_reflns_number_total             7489
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         7489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.025
_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)+(0.0330P)²+7.2758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O13)=Sof(H13A)=Sof(H13B)=FVAR(1)
3.a Riding coordinates:
 C49(H49A,H49B,H49C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C9(H9), C11(H11), C15(H15), C17(H17), C19(H19),
 C21(H21), C23(H23), C27(H27), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35),
  C37(H37), C39(H39), C41(H41), C43(H43), C44(H44), C45(H45), C47(H47),
 C51(H51), C3(H3)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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 0.47376(2) 1.00952(2) 0.57286(2) 0.01945(9) Uani 1 1 d . . . . .
Mn2 Mn 0.50399(2) 0.77384(3) 0.51242(2) 0.02323(9) Uani 1 1 d . . . . .
O1 O 0.48761(7) 0.84244(11) 0.43880(5) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.53646(8) 0.89477(11) 0.35373(6) 0.0311(4) Uani 1 1 d . . . . .
O4 O 0.53919(6) 0.94802(11) 0.51397(5) 0.0209(3) Uani 1 1 d . . . . .
O5 O 0.46222(7) 0.66113(11) 0.45350(6) 0.0282(4) Uani 1 1 d . . . . .
O6 O 0.56357(6) 0.96271(11) 0.61071(5) 0.0234(3) Uani 1 1 d . . . . .
O7 O 0.64763(7) 0.68976(12) 0.63867(6) 0.0301(4) Uani 1 1 d . . . . .
O8 O 0.62296(7) 0.95018(11) 0.44718(5) 0.0234(3) Uani 1 1 d . . . . .
O9 O 0.44116(7) 0.66788(12) 0.55225(6) 0.0298(4) Uani 1 1 d . . . . .
O10 O 0.45081(7) 0.85358(11) 0.56563(5) 0.0244(3) Uani 1 1 d . . . . .
O11 O 0.42290(8) 0.92879(11) 0.65377(6) 0.0355(4) Uani 1 1 d . . . . .
O12 O 0.56277(7) 0.73081(12) 0.57210(6) 0.0294(4) Uani 1 1 d . . . . .
O14 O 0.58577(7) 0.72295(12) 0.47527(5) 0.0282(4) Uani 1 1 d . . . . .
N1 N 0.59595(7) 0.94096(12) 0.52997(6) 0.0172(3) Uani 1 1 d . . . . .
N3 N 0.61800(8) 0.70975(13) 0.55634(6) 0.0206(4) Uani 1 1 d . . . . .
N4 N 0.43076(8) 0.79605(13) 0.60452(6) 0.0214(4) Uani 1 1 d . . . . .
N5 N 0.49258(8) 0.77781(12) 0.39967(6) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.60536(9) 0.94598(14) 0.58194(7) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.76781(10) 0.67544(15) 0.60909(8) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.7602 0.6765 0.6443 0.029 Uiso 1 1 calc R . . . .
C4 C 0.71198(9) 0.92911(14) 0.56213(8) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.55633(11) 0.70032(19) 0.22820(9) 0.0326(6) Uani 1 1 d . . . . .
H5 H 0.5736 0.7198 0.1973 0.039 Uiso 1 1 calc R . . . .
C6 C 0.69952(9) 0.93256(14) 0.50924(8) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.83822(10) 0.66471(16) 0.54036(9) 0.0270(5) Uani 1 1 d . . . . .
H7 H 0.8774 0.6600 0.5292 0.032 Uiso 1 1 calc R . . . .
C8 C 0.63830(9) 0.94145(14) 0.49221(7) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.55253(10) 0.76614(17) 0.26892(8) 0.0283(5) Uani 1 1 d . . . . .
H9 H 0.5682 0.8288 0.2653 0.034 Uiso 1 1 calc R . . . .
C10 C 0.68736(10) 0.68710(15) 0.48662(8) 0.0201(4) Uani 1 1 d . . . . .
C11 C 0.49043(11) 0.48125(18) 0.28788(10) 0.0342(6) Uani 1 1 d . . . . .
H11 H 0.4934 0.4361 0.2612 0.041 Uiso 1 1 calc R . . . .
C12 C 0.72184(9) 0.68135(14) 0.57495(8) 0.0192(4) Uani 1 1 d . . . . .
C13 C 0.36010(10) 0.61807(16) 0.71974(8) 0.0246(5) Uani 1 1 d . . . . .
C14 C 0.73352(9) 0.67862(14) 0.52194(8) 0.0193(4) Uani 1 1 d . . . . .
C15 C 0.80175(11) 0.66111(17) 0.45112(9) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.8402 0.6520 0.4388 0.034 Uiso 1 1 calc R . . . .
C16 C 0.66635(9) 0.93251(14) 0.59878(8) 0.0188(4) Uani 1 1 d . . . . .
C17 C 0.82597(10) 0.66787(16) 0.59138(9) 0.0277(5) Uani 1 1 d . . . . .
H17 H 0.8570 0.6649 0.6150 0.033 Uiso 1 1 calc R . . . .
C18 C 0.66097(10) 0.69252(15) 0.59365(8) 0.0202(4) Uani 1 1 d . . . . .
C19 C 0.73763(11) 0.91690(17) 0.66637(8) 0.0285(5) Uani 1 1 d . . . . .
H19 H 0.7460 0.9101 0.7013 0.034 Uiso 1 1 calc R . . . .
C20 C 0.50494(9) 0.64435(16) 0.32058(8) 0.0212(4) Uani 1 1 d . . . . .
C21 C 0.36285(11) 0.48157(17) 0.66177(9) 0.0302(5) Uani 1 1 d . . . . .
H21 H 0.3552 0.4158 0.6550 0.036 Uiso 1 1 calc R . . . .
C22 C 0.51973(9) 0.81007(15) 0.35593(8) 0.0221(4) Uani 1 1 d . . . . .
C23 C 0.46737(12) 0.45239(18) 0.33369(10) 0.0360(6) Uani 1 1 d . . . . .
H23 H 0.4548 0.3880 0.3382 0.043 Uiso 1 1 calc R . . . .
C24 C 0.52598(10) 0.73988(16) 0.31421(8) 0.0220(4) Uani 1 1 d . . . . .
C26 C 0.48072(10) 0.61330(16) 0.36762(8) 0.0223(4) Uani 1 1 d . . . . .
C27 C 0.69839(11) 0.68194(16) 0.43509(8) 0.0256(5) Uani 1 1 d . . . . .
H27 H 0.6673 0.6884 0.4117 0.031 Uiso 1 1 calc R . . . .
C28 C 0.77118(9) 0.92334(15) 0.57869(8) 0.0221(4) Uani 1 1 d . . . . .
C29 C 0.46255(10) 0.51898(17) 0.37399(9) 0.0282(5) Uani 1 1 d . . . . .
H29 H 0.4469 0.4990 0.4055 0.034 Uiso 1 1 calc R . . . .
C30 C 0.74468(10) 0.92869(16) 0.47423(8) 0.0240(5) Uani 1 1 d . . . . .
H30 H 0.7362 0.9308 0.4391 0.029 Uiso 1 1 calc R . . . .
C31 C 0.75604(11) 0.66699(18) 0.41734(9) 0.0307(5) Uani 1 1 d . . . . .
H31 H 0.7632 0.6610 0.3822 0.037 Uiso 1 1 calc R . . . .
C32 C 0.47763(9) 0.68278(16) 0.41005(8) 0.0211(4) Uani 1 1 d . . . . .
C33 C 0.80308(10) 0.92164(17) 0.49077(9) 0.0290(5) Uani 1 1 d . . . . .
H33 H 0.8336 0.9183 0.4666 0.035 Uiso 1 1 calc R . . . .
C34 C 0.42481(9) 0.69863(16) 0.59392(8) 0.0220(4) Uani 1 1 d . . . . .
C35 C 0.78244(10) 0.91913(16) 0.63174(9) 0.0279(5) Uani 1 1 d . . . . .
H35 H 0.8216 0.9178 0.6434 0.033 Uiso 1 1 calc R . . . .
C36 C 0.38381(10) 0.67818(15) 0.68100(8) 0.0216(4) Uani 1 1 d . . . . .
C37 C 0.34890(11) 0.51953(17) 0.70842(8) 0.0279(5) Uani 1 1 d . . . . .
H37 H 0.3316 0.4795 0.7333 0.033 Uiso 1 1 calc R . . . .
C38 C 0.39817(9) 0.63715(15) 0.63318(8) 0.0210(4) Uani 1 1 d . . . . .
C39 C 0.53503(11) 0.60807(19) 0.23319(9) 0.0317(5) Uani 1 1 d . . . . .
H39 H 0.5372 0.5648 0.2055 0.038 Uiso 1 1 calc R . . . .
C40 C 0.62760(9) 0.70644(15) 0.50462(8) 0.0197(4) Uani 1 1 d . . . . .
C41 C 0.81629(10) 0.91956(17) 0.54149(9) 0.0281(5) Uani 1 1 d . . . . .
H41 H 0.8558 0.9156 0.5519 0.034 Uiso 1 1 calc R . . . .
C42 C 0.79201(9) 0.66849(15) 0.50430(8) 0.0228(5) Uani 1 1 d . . . . .
C43 C 0.38305(11) 0.81460(17) 0.73856(8) 0.0299(5) Uani 1 1 d . . . . .
H43 H 0.3903 0.8805 0.7452 0.036 Uiso 1 1 calc R . . . .
C44 C 0.38847(11) 0.53988(16) 0.62407(8) 0.0263(5) Uani 1 1 d . . . . .
H44 H 0.3991 0.5127 0.5925 0.032 Uiso 1 1 calc R . . . .
C45 C 0.34941(11) 0.65932(18) 0.76823(9) 0.0321(5) Uani 1 1 d . . . . .
H45 H 0.3340 0.6205 0.7945 0.039 Uiso 1 1 calc R . . . .
C46 C 0.50975(10) 0.57728(17) 0.27992(8) 0.0261(5) Uani 1 1 d . . . . .
C47 C 0.36122(12) 0.75445(18) 0.77733(9) 0.0355(6) Uani 1 1 d . . . . .
H47 H 0.3547 0.7802 0.8100 0.043 Uiso 1 1 calc R . . . .
C48 C 0.39393(10) 0.77746(15) 0.69084(8) 0.0226(4) Uani 1 1 d . . . . .
C50 C 0.41656(10) 0.84119(16) 0.64994(8) 0.0230(5) Uani 1 1 d . . . . .
C51 C 0.67909(10) 0.92471(16) 0.64992(8) 0.0238(5) Uani 1 1 d . . . . .
H51 H 0.6484 0.9246 0.6740 0.029 Uiso 1 1 calc R . . . .
O3 O 0.27973(10) 0.30562(14) 0.71244(8) 0.0521(5) Uani 1 1 d . . . . .
N2 N 0.30381(10) 0.14570(15) 0.71548(7) 0.0338(5) Uani 1 1 d . . . . .
C3 C 0.29496(12) 0.23330(19) 0.73539(10) 0.0377(6) Uani 1 1 d . . . . .
H3 H 0.3011 0.2399 0.7707 0.045 Uiso 1 1 calc R . . . .
C25 C 0.29578(17) 0.1280(2) 0.66131(10) 0.0588(9) Uani 1 1 d . . . . .
H25A H 0.2752 0.1823 0.6461 0.088 Uiso 1 1 calc GR . . . .
H25B H 0.2729 0.0693 0.6566 0.088 Uiso 1 1 calc GR . . . .
H25C H 0.3339 0.1204 0.6451 0.088 Uiso 1 1 calc GR . . . .
C49 C 0.32456(16) 0.0649(2) 0.74546(12) 0.0544(8) Uani 1 1 d . . . . .
H49A H 0.3107 0.0716 0.7803 0.082 Uiso 1 1 d R . . . .
H49B H 0.3672 0.0641 0.7452 0.082 Uiso 1 1 d R . . . .
H49C H 0.3098 0.0047 0.7311 0.082 Uiso 1 1 d R . . . .
O13 O 0.5585(3) 0.5253(4) 0.4957(2) 0.044(2) Uani 0.357(8) 1 d . . P . .
H13A H 0.548(4) 0.463(9) 0.496(4) 0.066 Uiso 0.357(8) 1 d R . P . .
H13B H 0.525(5) 0.544(8) 0.498(4) 0.066 Uiso 0.357(8) 1 d R . 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 O1 2.2432(15) 5_676 ?
Mn1 O2 2.3450(16) 5_676 ?
Mn1 O4 2.3689(14) 5_676 ?
Mn1 O4 2.3057(14) . ?
Mn1 O6 2.3602(15) . ?
Mn1 O8 2.3280(16) 5_676 ?
Mn1 O10 2.2205(15) . ?
Mn2 O1 2.1814(15) . ?
Mn2 O5 2.3882(16) . ?
Mn2 O9 2.2947(16) . ?
Mn2 O10 2.1488(16) . ?
Mn2 O12 2.1414(16) . ?
Mn2 O14 2.2130(16) . ?
O1 Mn1 2.2431(15) 5_676 ?
O1 N5 1.364(2) . ?
O2 Mn1 2.3450(16) 5_676 ?
O2 C22 1.230(3) . ?
O4 Mn1 2.3689(14) 5_676 ?
O4 N1 1.360(2) . ?
O5 C32 1.228(3) . ?
O6 C1 1.235(2) . ?
O7 C18 1.219(3) . ?
O8 Mn1 2.3280(15) 5_676 ?
O8 C8 1.237(2) . ?
O9 C34 1.230(3) . ?
O10 N4 1.370(2) . ?
O11 C50 1.220(3) . ?
O12 N3 1.353(2) . ?
O14 C40 1.244(3) . ?
N1 C1 1.381(3) . ?
N1 C8 1.381(3) . ?
N3 C18 1.403(3) . ?
N3 C40 1.374(3) . ?
N4 C34 1.378(3) . ?
N4 C50 1.382(3) . ?
N5 C22 1.376(3) . ?
N5 C32 1.381(3) . ?
C1 C16 1.467(3) . ?
C2 H2 0.9400 . ?
C2 C12 1.378(3) . ?
C2 C17 1.405(3) . ?
C4 C6 1.416(3) . ?
C4 C16 1.415(3) . ?
C4 C28 1.417(3) . ?
C5 H5 0.9400 . ?
C5 C9 1.404(3) . ?
C5 C39 1.367(4) . ?
C6 C8 1.467(3) . ?
C6 C30 1.378(3) . ?
C7 H7 0.9400 . ?
C7 C17 1.367(3) . ?
C7 C42 1.414(3) . ?
C9 H9 0.9400 . ?
C9 C24 1.380(3) . ?
C10 C14 1.404(3) . ?
C10 C27 1.376(3) . ?
C10 C40 1.463(3) . ?
C11 H11 0.9400 . ?
C11 C23 1.370(4) . ?
C11 C46 1.411(3) . ?
C12 C14 1.415(3) . ?
C12 C18 1.476(3) . ?
C13 C36 1.417(3) . ?
C13 C37 1.414(3) . ?
C13 C45 1.414(3) . ?
C14 C42 1.415(3) . ?
C15 H15 0.9400 . ?
C15 C31 1.368(3) . ?
C15 C42 1.416(3) . ?
C16 C51 1.376(3) . ?
C17 H17 0.9400 . ?
C19 H19 0.9400 . ?
C19 C35 1.365(3) . ?
C19 C51 1.403(3) . ?
C20 C24 1.411(3) . ?
C20 C26 1.417(3) . ?
C20 C46 1.415(3) . ?
C21 H21 0.9400 . ?
C21 C37 1.367(3) . ?
C21 C44 1.401(3) . ?
C22 C24 1.468(3) . ?
C23 H23 0.9400 . ?
C23 C29 1.404(3) . ?
C26 C29 1.375(3) . ?
C26 C32 1.470(3) . ?
C27 H27 0.9400 . ?
C27 C31 1.406(3) . ?
C28 C35 1.415(3) . ?
C28 C41 1.416(3) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C30 C33 1.400(3) . ?
C31 H31 0.9400 . ?
C33 H33 0.9400 . ?
C33 C41 1.364(3) . ?
C34 C38 1.464(3) . ?
C35 H35 0.9400 . ?
C36 C38 1.414(3) . ?
C36 C48 1.412(3) . ?
C37 H37 0.9400 . ?
C38 C44 1.380(3) . ?
C39 H39 0.9400 . ?
C39 C46 1.418(3) . ?
C41 H41 0.9400 . ?
C43 H43 0.9400 . ?
C43 C47 1.403(3) . ?
C43 C48 1.374(3) . ?
C44 H44 0.9400 . ?
C45 H45 0.9400 . ?
C45 C47 1.360(4) . ?
C47 H47 0.9400 . ?
C48 C50 1.479(3) . ?
C51 H51 0.9400 . ?
O3 C3 1.215(3) . ?
N2 C3 1.331(3) . ?
N2 C25 1.453(3) . ?
N2 C49 1.443(3) . ?
C3 H3 0.9400 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C49 H49A 0.9697 . ?
C49 H49B 0.9704 . ?
C49 H49C 0.9704 . ?
O13 H13A 0.89(12) . ?
O13 H13B 0.82(12) . ?

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 O2 68.81(5) 5_676 5_676 ?
O1 Mn1 O4 89.47(5) 5_676 . ?
O1 Mn1 O4 72.11(5) 5_676 5_676 ?
O1 Mn1 O6 88.13(5) 5_676 . ?
O1 Mn1 O8 97.00(5) 5_676 5_676 ?
O2 Mn1 O4 129.59(6) 5_676 5_676 ?
O2 Mn1 O6 83.95(6) 5_676 . ?
O4 Mn1 O2 145.13(6) . 5_676 ?
O4 Mn1 O4 61.80(6) . 5_676 ?
O4 Mn1 O6 67.84(5) . . ?
O4 Mn1 O8 123.09(5) . 5_676 ?
O6 Mn1 O4 125.39(5) . 5_676 ?
O8 Mn1 O2 87.56(6) 5_676 5_676 ?
O8 Mn1 O4 66.84(5) 5_676 5_676 ?
O8 Mn1 O6 167.77(5) 5_676 . ?
O10 Mn1 O1 164.04(5) . 5_676 ?
O10 Mn1 O2 126.28(5) . 5_676 ?
O10 Mn1 O4 74.83(5) . . ?
O10 Mn1 O4 97.36(5) . 5_676 ?
O10 Mn1 O6 88.53(6) . . ?
O10 Mn1 O8 89.42(6) . 5_676 ?
O1 Mn2 O5 69.02(5) . . ?
O1 Mn2 O9 124.92(6) . . ?
O1 Mn2 O14 83.77(6) . . ?
O9 Mn2 O5 68.44(5) . . ?
O10 Mn2 O1 104.87(6) . . ?
O10 Mn2 O5 121.95(6) . . ?
O10 Mn2 O9 71.34(6) . . ?
O10 Mn2 O14 157.03(6) . . ?
O12 Mn2 O1 150.82(6) . . ?
O12 Mn2 O5 122.72(6) . . ?
O12 Mn2 O9 83.08(6) . . ?
O12 Mn2 O10 91.06(6) . . ?
O12 Mn2 O14 73.11(5) . . ?
O14 Mn2 O5 80.97(6) . . ?
O14 Mn2 O9 121.42(6) . . ?
Mn2 O1 Mn1 116.64(6) . 5_676 ?
N5 O1 Mn1 117.36(11) . 5_676 ?
N5 O1 Mn2 111.61(11) . . ?
C22 O2 Mn1 117.73(14) . 5_676 ?
Mn1 O4 Mn1 118.20(6) . 5_676 ?
N1 O4 Mn1 115.59(11) . 5_676 ?
N1 O4 Mn1 115.58(10) . . ?
C32 O5 Mn2 109.16(14) . . ?
C1 O6 Mn1 117.37(13) . . ?
C8 O8 Mn1 120.33(13) . 5_676 ?
C34 O9 Mn2 111.90(14) . . ?
Mn2 O10 Mn1 114.75(6) . . ?
N4 O10 Mn1 125.12(12) . . ?
N4 O10 Mn2 111.97(12) . . ?
N3 O12 Mn2 114.55(11) . . ?
C40 O14 Mn2 115.33(13) . . ?
O4 N1 C1 116.59(16) . . ?
O4 N1 C8 116.10(15) . . ?
C1 N1 C8 126.80(17) . . ?
O12 N3 C18 118.02(16) . . ?
O12 N3 C40 117.10(17) . . ?
C40 N3 C18 124.88(18) . . ?
O10 N4 C34 116.55(17) . . ?
O10 N4 C50 117.27(17) . . ?
C34 N4 C50 126.14(18) . . ?
O1 N5 C22 116.93(16) . . ?
O1 N5 C32 116.83(16) . . ?
C22 N5 C32 125.56(17) . . ?
O6 C1 N1 119.54(19) . . ?
O6 C1 C16 124.54(18) . . ?
N1 C1 C16 115.91(18) . . ?
C12 C2 H2 119.9 . . ?
C12 C2 C17 120.2(2) . . ?
C17 C2 H2 119.9 . . ?
C6 C4 C28 119.48(19) . . ?
C16 C4 C6 121.15(19) . . ?
C16 C4 C28 119.36(18) . . ?
C9 C5 H5 119.8 . . ?
C39 C5 H5 119.8 . . ?
C39 C5 C9 120.4(2) . . ?
C4 C6 C8 119.39(18) . . ?
C30 C6 C4 120.13(19) . . ?
C30 C6 C8 120.48(19) . . ?
C17 C7 H7 120.0 . . ?
C17 C7 C42 120.1(2) . . ?
C42 C7 H7 120.0 . . ?
O8 C8 N1 119.21(19) . . ?
O8 C8 C6 124.50(19) . . ?
N1 C8 C6 116.29(17) . . ?
C5 C9 H9 119.6 . . ?
C24 C9 C5 120.8(2) . . ?
C24 C9 H9 119.6 . . ?
C14 C10 C40 119.76(18) . . ?
C27 C10 C14 120.5(2) . . ?
C27 C10 C40 119.7(2) . . ?
C23 C11 H11 119.3 . . ?
C23 C11 C46 121.4(2) . . ?
C46 C11 H11 119.3 . . ?
C2 C12 C14 119.6(2) . . ?
C2 C12 C18 120.09(19) . . ?
C14 C12 C18 120.31(18) . . ?
C37 C13 C36 118.7(2) . . ?
C37 C13 C45 123.0(2) . . ?
C45 C13 C36 118.3(2) . . ?
C10 C14 C12 120.33(19) . . ?
C10 C14 C42 119.67(19) . . ?
C42 C14 C12 119.99(19) . . ?
C31 C15 H15 119.5 . . ?
C31 C15 C42 121.0(2) . . ?
C42 C15 H15 119.5 . . ?
C4 C16 C1 119.53(18) . . ?
C51 C16 C1 120.13(19) . . ?
C51 C16 C4 120.3(2) . . ?
C2 C17 H17 119.4 . . ?
C7 C17 C2 121.2(2) . . ?
C7 C17 H17 119.4 . . ?
O7 C18 N3 120.5(2) . . ?
O7 C18 C12 123.46(19) . . ?
N3 C18 C12 116.05(17) . . ?
C35 C19 H19 119.9 . . ?
C35 C19 C51 120.1(2) . . ?
C51 C19 H19 119.9 . . ?
C24 C20 C26 121.11(19) . . ?
C24 C20 C46 119.6(2) . . ?
C46 C20 C26 119.2(2) . . ?
C37 C21 H21 119.7 . . ?
C37 C21 C44 120.5(2) . . ?
C44 C21 H21 119.7 . . ?
O2 C22 N5 119.01(19) . . ?
O2 C22 C24 124.2(2) . . ?
N5 C22 C24 116.84(18) . . ?
C11 C23 H23 120.0 . . ?
C11 C23 C29 120.0(2) . . ?
C29 C23 H23 120.0 . . ?
C9 C24 C20 119.7(2) . . ?
C9 C24 C22 120.7(2) . . ?
C20 C24 C22 119.63(19) . . ?
C20 C26 C32 118.72(19) . . ?
C29 C26 C20 120.6(2) . . ?
C29 C26 C32 120.7(2) . . ?
C10 C27 H27 119.9 . . ?
C10 C27 C31 120.2(2) . . ?
C31 C27 H27 119.9 . . ?
C35 C28 C4 118.4(2) . . ?
C35 C28 C41 123.0(2) . . ?
C41 C28 C4 118.6(2) . . ?
C23 C29 H29 119.9 . . ?
C26 C29 C23 120.2(2) . . ?
C26 C29 H29 119.9 . . ?
C6 C30 H30 119.9 . . ?
C6 C30 C33 120.2(2) . . ?
C33 C30 H30 119.9 . . ?
C15 C31 C27 120.2(2) . . ?
C15 C31 H31 119.9 . . ?
C27 C31 H31 119.9 . . ?
O5 C32 N5 118.93(19) . . ?
O5 C32 C26 123.9(2) . . ?
N5 C32 C26 117.22(18) . . ?
C30 C33 H33 119.6 . . ?
C41 C33 C30 120.8(2) . . ?
C41 C33 H33 119.6 . . ?
O9 C34 N4 119.05(19) . . ?
O9 C34 C38 123.4(2) . . ?
N4 C34 C38 117.58(18) . . ?
C19 C35 C28 121.3(2) . . ?
C19 C35 H35 119.3 . . ?
C28 C35 H35 119.4 . . ?
C38 C36 C13 119.29(19) . . ?
C48 C36 C13 119.87(19) . . ?
C48 C36 C38 120.82(19) . . ?
C13 C37 H37 119.5 . . ?
C21 C37 C13 120.9(2) . . ?
C21 C37 H37 119.5 . . ?
C36 C38 C34 119.15(19) . . ?
C44 C38 C34 120.47(19) . . ?
C44 C38 C36 120.36(19) . . ?
C5 C39 H39 119.8 . . ?
C5 C39 C46 120.3(2) . . ?
C46 C39 H39 119.8 . . ?
O14 C40 N3 118.87(19) . . ?
O14 C40 C10 122.93(18) . . ?
N3 C40 C10 118.16(18) . . ?
C28 C41 H41 119.6 . . ?
C33 C41 C28 120.8(2) . . ?
C33 C41 H41 119.6 . . ?
C7 C42 C14 118.9(2) . . ?
C7 C42 C15 122.6(2) . . ?
C14 C42 C15 118.4(2) . . ?
C47 C43 H43 119.9 . . ?
C48 C43 H43 119.9 . . ?
C48 C43 C47 120.2(2) . . ?
C21 C44 H44 119.9 . . ?
C38 C44 C21 120.1(2) . . ?
C38 C44 H44 119.9 . . ?
C13 C45 H45 119.6 . . ?
C47 C45 C13 120.8(2) . . ?
C47 C45 H45 119.6 . . ?
C11 C46 C20 118.5(2) . . ?
C11 C46 C39 122.3(2) . . ?
C20 C46 C39 119.1(2) . . ?
C43 C47 H47 119.6 . . ?
C45 C47 C43 120.9(2) . . ?
C45 C47 H47 119.6 . . ?
C36 C48 C50 120.02(19) . . ?
C43 C48 C36 119.9(2) . . ?
C43 C48 C50 120.1(2) . . ?
O11 C50 N4 119.29(19) . . ?
O11 C50 C48 124.7(2) . . ?
N4 C50 C48 116.00(19) . . ?
C16 C51 C19 120.3(2) . . ?
C16 C51 H51 119.8 . . ?
C19 C51 H51 119.8 . . ?
C3 N2 C25 121.1(2) . . ?
C3 N2 C49 122.5(2) . . ?
C49 N2 C25 116.3(2) . . ?
O3 C3 N2 126.4(2) . . ?
O3 C3 H3 116.8 . . ?
N2 C3 H3 116.8 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C49 H49A 109.4 . . ?
N2 C49 H49B 109.3 . . ?
N2 C49 H49C 109.7 . . ?
H49A C49 H49B 109.4 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H13A O13 H13B 93(9) . . ?

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 N5 C22 -1.5(2) 5_676 . . . ?
Mn1 O1 N5 C32 169.56(14) 5_676 . . . ?
Mn1 O2 C22 N5 4.3(3) 5_676 . . . ?
Mn1 O2 C22 C24 -176.68(16) 5_676 . . . ?
Mn1 O4 N1 C1 160.80(13) 5_676 . . . ?
Mn1 O4 N1 C1 16.7(2) . . . . ?
Mn1 O4 N1 C8 -155.68(13) . . . . ?
Mn1 O4 N1 C8 -11.6(2) 5_676 . . . ?
Mn1 O6 C1 N1 -9.6(2) . . . . ?
Mn1 O6 C1 C16 169.05(15) . . . . ?
Mn1 O8 C8 N1 9.9(2) 5_676 . . . ?
Mn1 O8 C8 C6 -169.24(15) 5_676 . . . ?
Mn1 O10 N4 C34 -173.33(14) . . . . ?
Mn1 O10 N4 C50 8.8(2) . . . . ?
Mn2 O1 N5 C22 -139.90(15) . . . . ?
Mn2 O1 N5 C32 31.1(2) . . . . ?
Mn2 O5 C32 N5 -25.4(2) . . . . ?
Mn2 O5 C32 C26 155.16(17) . . . . ?
Mn2 O9 C34 N4 18.1(2) . . . . ?
Mn2 O9 C34 C38 -162.90(16) . . . . ?
Mn2 O10 N4 C34 -26.6(2) . . . . ?
Mn2 O10 N4 C50 155.49(15) . . . . ?
Mn2 O12 N3 C18 172.35(14) . . . . ?
Mn2 O12 N3 C40 -7.9(2) . . . . ?
Mn2 O14 C40 N3 7.5(2) . . . . ?
Mn2 O14 C40 C10 -170.18(15) . . . . ?
O1 N5 C22 O2 -1.9(3) . . . . ?
O1 N5 C22 C24 178.93(17) . . . . ?
O1 N5 C32 O5 -1.7(3) . . . . ?
O1 N5 C32 C26 177.77(17) . . . . ?
O2 C22 C24 C9 0.8(3) . . . . ?
O2 C22 C24 C20 -179.6(2) . . . . ?
O4 N1 C1 O6 -4.7(3) . . . . ?
O4 N1 C1 C16 176.53(16) . . . . ?
O4 N1 C8 O8 1.5(3) . . . . ?
O4 N1 C8 C6 -179.22(16) . . . . ?
O6 C1 C16 C4 -169.97(19) . . . . ?
O6 C1 C16 C51 9.1(3) . . . . ?
O9 C34 C38 C36 176.5(2) . . . . ?
O9 C34 C38 C44 -2.0(3) . . . . ?
O10 N4 C34 O9 4.8(3) . . . . ?
O10 N4 C34 C38 -174.27(17) . . . . ?
O10 N4 C50 O11 -0.8(3) . . . . ?
O10 N4 C50 C48 178.82(17) . . . . ?
O12 N3 C18 O7 5.2(3) . . . . ?
O12 N3 C18 C12 -173.01(17) . . . . ?
O12 N3 C40 O14 0.2(3) . . . . ?
O12 N3 C40 C10 177.95(18) . . . . ?
N1 C1 C16 C4 8.7(3) . . . . ?
N1 C1 C16 C51 -172.23(19) . . . . ?
N4 C34 C38 C36 -4.5(3) . . . . ?
N4 C34 C38 C44 177.0(2) . . . . ?
N5 C22 C24 C9 179.8(2) . . . . ?
N5 C22 C24 C20 -0.6(3) . . . . ?
C1 N1 C8 O8 -169.95(19) . . . . ?
C1 N1 C8 C6 9.3(3) . . . . ?
C1 C16 C51 C19 -176.7(2) . . . . ?
C2 C12 C14 C10 -178.34(19) . . . . ?
C2 C12 C14 C42 0.9(3) . . . . ?
C2 C12 C18 O7 -5.7(3) . . . . ?
C2 C12 C18 N3 172.51(19) . . . . ?
C4 C6 C8 O8 176.02(19) . . . . ?
C4 C6 C8 N1 -3.2(3) . . . . ?
C4 C6 C30 C33 -0.2(3) . . . . ?
C4 C16 C51 C19 2.4(3) . . . . ?
C4 C28 C35 C19 2.5(3) . . . . ?
C4 C28 C41 C33 0.1(3) . . . . ?
C5 C9 C24 C20 3.1(3) . . . . ?
C5 C9 C24 C22 -177.3(2) . . . . ?
C5 C39 C46 C11 -176.1(2) . . . . ?
C5 C39 C46 C20 2.3(4) . . . . ?
C6 C4 C16 C1 -3.9(3) . . . . ?
C6 C4 C16 C51 177.1(2) . . . . ?
C6 C4 C28 C35 -179.46(19) . . . . ?
C6 C4 C28 C41 -1.0(3) . . . . ?
C6 C30 C33 C41 -0.7(3) . . . . ?
C8 N1 C1 O6 166.75(19) . . . . ?
C8 N1 C1 C16 -12.0(3) . . . . ?
C8 C6 C30 C33 179.1(2) . . . . ?
C9 C5 C39 C46 -1.1(4) . . . . ?
C10 C14 C42 C7 177.01(19) . . . . ?
C10 C14 C42 C15 -3.9(3) . . . . ?
C10 C27 C31 C15 -2.4(4) . . . . ?
C11 C23 C29 C26 0.2(4) . . . . ?
C12 C2 C17 C7 -1.0(3) . . . . ?
C12 C14 C42 C7 -2.2(3) . . . . ?
C12 C14 C42 C15 176.85(19) . . . . ?
C13 C36 C38 C34 -177.6(2) . . . . ?
C13 C36 C38 C44 0.9(3) . . . . ?
C13 C36 C48 C43 2.7(3) . . . . ?
C13 C36 C48 C50 -177.7(2) . . . . ?
C13 C45 C47 C43 1.4(4) . . . . ?
C14 C10 C27 C31 0.7(3) . . . . ?
C14 C10 C40 O14 173.7(2) . . . . ?
C14 C10 C40 N3 -4.0(3) . . . . ?
C14 C12 C18 O7 175.6(2) . . . . ?
C14 C12 C18 N3 -6.2(3) . . . . ?
C16 C4 C6 C8 1.0(3) . . . . ?
C16 C4 C6 C30 -179.70(19) . . . . ?
C16 C4 C28 C35 1.3(3) . . . . ?
C16 C4 C28 C41 179.72(19) . . . . ?
C17 C2 C12 C14 0.7(3) . . . . ?
C17 C2 C12 C18 -177.99(19) . . . . ?
C17 C7 C42 C14 2.0(3) . . . . ?
C17 C7 C42 C15 -177.1(2) . . . . ?
C18 N3 C40 O14 179.86(19) . . . . ?
C18 N3 C40 C10 -2.4(3) . . . . ?
C18 C12 C14 C10 0.4(3) . . . . ?
C18 C12 C14 C42 179.62(18) . . . . ?
C20 C26 C29 C23 -0.5(4) . . . . ?
C20 C26 C32 O5 -173.5(2) . . . . ?
C20 C26 C32 N5 7.1(3) . . . . ?
C22 N5 C32 O5 168.5(2) . . . . ?
C22 N5 C32 C26 -12.1(3) . . . . ?
C23 C11 C46 C20 0.1(4) . . . . ?
C23 C11 C46 C39 178.5(2) . . . . ?
C24 C20 C26 C29 -177.4(2) . . . . ?
C24 C20 C26 C32 0.2(3) . . . . ?
C24 C20 C46 C11 177.6(2) . . . . ?
C24 C20 C46 C39 -0.8(3) . . . . ?
C26 C20 C24 C9 176.1(2) . . . . ?
C26 C20 C24 C22 -3.5(3) . . . . ?
C26 C20 C46 C11 -0.4(3) . . . . ?
C26 C20 C46 C39 -178.8(2) . . . . ?
C27 C10 C14 C12 -178.3(2) . . . . ?
C27 C10 C14 C42 2.5(3) . . . . ?
C27 C10 C40 O14 -3.2(3) . . . . ?
C27 C10 C40 N3 179.1(2) . . . . ?
C28 C4 C6 C8 -178.20(18) . . . . ?
C28 C4 C6 C30 1.1(3) . . . . ?
C28 C4 C16 C1 175.35(18) . . . . ?
C28 C4 C16 C51 -3.7(3) . . . . ?
C29 C26 C32 O5 4.0(3) . . . . ?
C29 C26 C32 N5 -175.4(2) . . . . ?
C30 C6 C8 O8 -3.2(3) . . . . ?
C30 C6 C8 N1 177.56(18) . . . . ?
C30 C33 C41 C28 0.7(4) . . . . ?
C31 C15 C42 C7 -178.7(2) . . . . ?
C31 C15 C42 C14 2.2(3) . . . . ?
C32 N5 C22 O2 -172.1(2) . . . . ?
C32 N5 C22 C24 8.8(3) . . . . ?
C32 C26 C29 C23 -178.0(2) . . . . ?
C34 N4 C50 O11 -178.4(2) . . . . ?
C34 N4 C50 C48 1.2(3) . . . . ?
C34 C38 C44 C21 -179.9(2) . . . . ?
C35 C19 C51 C16 1.4(3) . . . . ?
C35 C28 C41 C33 178.5(2) . . . . ?
C36 C13 C37 C21 2.7(4) . . . . ?
C36 C13 C45 C47 0.4(4) . . . . ?
C36 C38 C44 C21 1.7(3) . . . . ?
C36 C48 C50 O11 174.8(2) . . . . ?
C36 C48 C50 N4 -4.7(3) . . . . ?
C37 C13 C36 C38 -3.0(3) . . . . ?
C37 C13 C36 C48 178.3(2) . . . . ?
C37 C13 C45 C47 179.6(2) . . . . ?
C37 C21 C44 C38 -2.1(4) . . . . ?
C38 C36 C48 C43 -176.0(2) . . . . ?
C38 C36 C48 C50 3.6(3) . . . . ?
C39 C5 C9 C24 -1.6(4) . . . . ?
C40 N3 C18 O7 -174.4(2) . . . . ?
C40 N3 C18 C12 7.3(3) . . . . ?
C40 C10 C14 C12 4.8(3) . . . . ?
C40 C10 C14 C42 -174.43(19) . . . . ?
C40 C10 C27 C31 177.6(2) . . . . ?
C41 C28 C35 C19 -175.9(2) . . . . ?
C42 C7 C17 C2 -0.4(3) . . . . ?
C42 C15 C31 C27 0.9(4) . . . . ?
C43 C48 C50 O11 -5.6(4) . . . . ?
C43 C48 C50 N4 174.9(2) . . . . ?
C44 C21 C37 C13 -0.2(4) . . . . ?
C45 C13 C36 C38 176.2(2) . . . . ?
C45 C13 C36 C48 -2.5(3) . . . . ?
C45 C13 C37 C21 -176.5(2) . . . . ?
C46 C11 C23 C29 0.0(4) . . . . ?
C46 C20 C24 C9 -1.8(3) . . . . ?
C46 C20 C24 C22 178.6(2) . . . . ?
C46 C20 C26 C29 0.6(3) . . . . ?
C46 C20 C26 C32 178.1(2) . . . . ?
C47 C43 C48 C36 -0.8(4) . . . . ?
C47 C43 C48 C50 179.6(2) . . . . ?
C48 C36 C38 C34 1.1(3) . . . . ?
C48 C36 C38 C44 179.6(2) . . . . ?
C48 C43 C47 C45 -1.3(4) . . . . ?
C50 N4 C34 O9 -177.5(2) . . . . ?
C50 N4 C34 C38 3.4(3) . . . . ?
C51 C19 C35 C28 -3.9(3) . . . . ?
C25 N2 C3 O3 0.3(5) . . . . ?
C49 N2 C3 O3 177.1(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_cu_hhjj_0m
_database_code_depnum_ccdc_archive 'CCDC 2476893'
loop_
_audit_author_name
_audit_author_address
'Sasa Xu'
;South China Normal University
China
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2025-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72.7 H41.94 Mn4 N6 O22.67, C3 H6 N O, 7.23(H2 O)'
_chemical_formula_sum            'C75.70 H62.42 Mn4 N7 O30.91'
_chemical_formula_weight         1784.49
_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 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   24.6796(9)
_cell_length_b                   13.6040(5)
_cell_length_c                   21.4970(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.574(2)
_cell_angle_gamma                90
_cell_volume                     7214.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    210
_cell_measurement_theta_max      72.36
_cell_measurement_theta_min      5.58
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    6.423
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1539 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.7070. 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    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3652
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63634
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.487
_diffrn_reflns_theta_min         3.710
_diffrn_ambient_temperature      210.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6486
_reflns_number_total             7130
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         7130
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+5.5095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O17 \\sim O2 \\sim O7 \\sim O15: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O24 \\sim O3 \\sim C41 \\sim O22: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O24)=Sof(O3)=Sof(C41)=Sof(H41)=1-FVAR(1)
 Sof(O22)=Sof(H22)=FVAR(1)
 Sof(O20)=Sof(H20A)=Sof(H20B)=FVAR(2)
 Sof(O17)=Sof(H17A)=Sof(H17B)=FVAR(3)
 Sof(O7)=Sof(H7A)=Sof(H7B)=1-FVAR(4)
 Sof(O15)=Sof(H15A)=Sof(H15B)=FVAR(4)
 Sof(O2)=Sof(H2A)=Sof(H2B)=FVAR(5)
 Sof(Mn2)=1-FVAR(6)
 Sof(Mn3)=FVAR(6)
 Sof(O9)=Sof(N5)=1-FVAR(7)
 Sof(O16)=Sof(N2)=FVAR(7)
 Sof(O19)=Sof(N3A)=1-FVAR(8)
 Sof(O18)=Sof(N3)=FVAR(8)
 Sof(O23)=Sof(H23A)=Sof(H23B)=1-FVAR(9)
 Sof(O21)=Sof(H21A)=Sof(H21B)=FVAR(9)
 Sof(O11)=Sof(H11A)=Sof(H11B)=1-FVAR(10)
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(10)
 Fixed Sof: O13(0.5)
4.a Riding coordinates:
 O7(H7A,H7B), O15(H15A,H15B), O2(H2A,H2B), O17(H17A,H17B), O5(H5A,H5B),
 O21(H21A,H21B), O23(H23A,H23B)
4.b Free rotating group:
 O20(H20A,H20B), O11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C16(H16), C18(H18), C21(H21), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C41(H41)
4.d Tetrahedral OH refined with riding coordinates:
 O22(H22)
4.e Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.21535(2) 0.60583(3) 0.49638(2) 0.04917(13) Uani 1 1 d . . . . .
Mn3 Mn 0.36334(16) 0.6383(4) 0.52357(10) 0.0356(5) Uani 0.689(16) 1 d . . . A 1
O1 O 0.35563(5) 0.99321(12) 0.53262(7) 0.0475(4) Uani 1 1 d . . . . .
O4 O 0.44298(6) 0.70308(11) 0.54310(7) 0.0497(4) Uani 1 1 d . . . . .
O6 O 0.35541(5) 0.80401(13) 0.51853(7) 0.0494(4) Uani 1 1 d . . . . .
O8 O 0.38934(6) 0.65167(13) 0.41627(7) 0.0505(4) Uani 1 1 d . . . . .
O10 O 0.36618(7) 0.63752(15) 0.63605(8) 0.0626(5) Uani 1 1 d . . . . .
O12 O 0.18572(7) 0.61465(13) 0.60455(7) 0.0539(4) Uani 1 1 d . . . . .
O14 O 0.21059(7) 0.62098(14) 0.37930(9) 0.0646(5) Uani 1 1 d . . . . .
O16 O 0.2851(4) 0.6268(18) 0.5642(2) 0.056(3) Uani 0.66(4) 1 d . . . A 1
O18 O 0.2964(3) 0.6230(16) 0.4585(2) 0.047(3) Uani 0.60(4) 1 d . . . A 1
O20 O 0.24165(10) 0.4559(2) 0.51186(13) 0.0985(12) Uani 0.985(7) 1 d . . . A .
H20A H 0.218374 0.410309 0.503552 0.148 Uiso 0.985(7) 1 d G . . . .
H20B H 0.272612 0.427201 0.509195 0.148 Uiso 0.985(7) 1 d G . . . .
N1 N 0.40084(6) 0.85028(13) 0.54081(7) 0.0381(4) Uani 1 1 d . . . . .
N2 N 0.2786(5) 0.6228(12) 0.6269(5) 0.040(2) Uani 0.66(4) 1 d . . . A 1
N3 N 0.3041(4) 0.6305(12) 0.3963(4) 0.0329(17) Uani 0.60(4) 1 d . . . A 1
C1 C 0.21582(8) 0.61502(13) 0.71111(9) 0.0338(4) Uani 1 1 d . . . . .
C2 C 0.26202(8) 0.61625(12) 0.75127(9) 0.0339(4) Uani 1 1 d . . . . .
C3 C 0.44809(7) 1.00154(15) 0.56715(8) 0.0360(4) Uani 1 1 d . . . . .
C4 C 0.49572(7) 0.94657(15) 0.57774(8) 0.0350(4) Uani 1 1 d . . . . .
C5 C 0.36194(8) 0.64720(14) 0.30891(9) 0.0375(4) Uani 1 1 d . . . . .
C6 C 0.44588(8) 0.79235(16) 0.55166(9) 0.0390(4) Uani 1 1 d . . . . .
C7 C 0.39840(7) 0.95058(16) 0.54646(8) 0.0373(4) Uani 1 1 d . . . . .
C8 C 0.54492(8) 0.99599(16) 0.59343(9) 0.0401(4) Uani 1 1 d . . . . .
C9 C 0.31718(8) 0.63942(13) 0.26692(9) 0.0354(4) Uani 1 1 d . . . . .
C10 C 0.31482(8) 0.62246(14) 0.72803(10) 0.0382(4) Uani 1 1 d . . . . .
C11 C 0.54427(9) 1.09975(17) 0.59788(10) 0.0450(5) Uani 1 1 d . . . . .
H11 H 0.576647 1.133665 0.607311 0.054 Uiso 1 1 calc R . . . .
C12 C 0.49579(8) 0.84329(16) 0.57154(9) 0.0389(4) Uani 1 1 d . . . . .
C13 C 0.35308(9) 0.64738(15) 0.37593(9) 0.0414(5) Uani 1 1 d . . . . .
C14 C 0.26376(8) 0.63358(13) 0.28844(10) 0.0387(4) Uani 1 1 d . . . . .
C15 C 0.16473(9) 0.60790(14) 0.73483(10) 0.0401(4) Uani 1 1 d . . . . .
H15 H 0.134190 0.606795 0.707723 0.048 Uiso 1 1 calc R . . . .
C16 C 0.44854(8) 1.10205(16) 0.57323(10) 0.0419(4) Uani 1 1 d . . . . .
H16 H 0.416289 1.137941 0.567088 0.050 Uiso 1 1 calc R . . . .
C17 C 0.25533(10) 0.60917(14) 0.81660(9) 0.0423(5) Uani 1 1 d . . . . .
C18 C 0.22058(10) 0.62872(15) 0.24666(12) 0.0495(5) Uani 1 1 d . . . . .
H18 H 0.184995 0.626003 0.261062 0.059 Uiso 1 1 calc R . . . .
C19 C 0.32622(10) 0.63828(16) 0.20216(10) 0.0459(5) Uani 1 1 d . . . . .
C20 C 0.22266(9) 0.62012(15) 0.64376(9) 0.0413(5) Uani 1 1 d . . . . .
C21 C 0.59250(8) 0.93951(18) 0.60239(11) 0.0507(5) Uani 1 1 d . . . . .
H21 H 0.625503 0.971239 0.612064 0.061 Uiso 1 1 calc R . . . .
C22 C 0.32201(9) 0.63152(16) 0.66090(10) 0.0462(5) Uani 1 1 d . . . . .
C23 C 0.49718(9) 1.15138(17) 0.58864(10) 0.0463(5) Uani 1 1 d . . . . .
H23 H 0.497315 1.220197 0.592606 0.056 Uiso 1 1 calc R . . . .
C24 C 0.54260(9) 0.79033(18) 0.58166(12) 0.0510(5) Uani 1 1 d . . . . .
H24 H 0.542075 0.721451 0.578222 0.061 Uiso 1 1 calc R . . . .
C25 C 0.35937(10) 0.61917(16) 0.76828(12) 0.0490(5) Uani 1 1 d . . . . .
H25 H 0.394451 0.622380 0.752443 0.059 Uiso 1 1 calc R . . . .
C26 C 0.20213(11) 0.60299(16) 0.83910(10) 0.0509(6) Uani 1 1 d . . . . .
H26 H 0.196996 0.599305 0.882209 0.061 Uiso 1 1 calc R . . . .
C27 C 0.41346(9) 0.6536(2) 0.28722(11) 0.0532(6) Uani 1 1 d . . . . .
H27 H 0.443111 0.659435 0.315365 0.064 Uiso 1 1 calc R . . . .
C28 C 0.15811(10) 0.60227(16) 0.79924(11) 0.0493(5) Uani 1 1 d . . . . .
H28 H 0.123088 0.597981 0.815138 0.059 Uiso 1 1 calc R . . . .
C29 C 0.22976(12) 0.62784(17) 0.18261(13) 0.0592(7) Uani 1 1 d . . . . .
H29 H 0.200143 0.624449 0.154256 0.071 Uiso 1 1 calc R . . . .
C30 C 0.35259(12) 0.61108(18) 0.83256(12) 0.0568(6) Uani 1 1 d . . . . .
H30 H 0.383167 0.608450 0.859567 0.068 Uiso 1 1 calc R . . . .
C31 C 0.25453(9) 0.63148(16) 0.35530(11) 0.0471(5) Uani 1 1 d . . . . .
C32 C 0.59128(9) 0.83928(19) 0.59718(13) 0.0589(6) Uani 1 1 d . . . . .
H32 H 0.623257 0.802861 0.604041 0.071 Uiso 1 1 calc R . . . .
C33 C 0.30193(12) 0.60699(17) 0.85622(11) 0.0540(6) Uani 1 1 d . . . . .
H33 H 0.297973 0.602651 0.899495 0.065 Uiso 1 1 calc R . . . .
C34 C 0.28118(12) 0.63184(18) 0.16089(11) 0.0576(6) Uani 1 1 d . . . . .
H34 H 0.286540 0.630262 0.117774 0.069 Uiso 1 1 calc R . . . .
C35 C 0.37947(12) 0.6436(2) 0.18163(11) 0.0632(7) Uani 1 1 d . . . . .
H35 H 0.385899 0.641834 0.138746 0.076 Uiso 1 1 calc R . . . .
C36 C 0.42201(11) 0.6514(3) 0.22288(12) 0.0688(8) Uani 1 1 d . . . . .
H36 H 0.457480 0.655278 0.208213 0.083 Uiso 1 1 calc R . . . .
O22 O 0.40417(15) 0.4955(3) 0.52237(19) 0.0607(10) Uani 0.651(5) 1 d . U . A 1
H22 H 0.396966 0.464412 0.554328 0.091 Uiso 0.651(5) 1 calc R . . A 1
O24 O 0.35793(19) 0.5057(4) 0.5152(2) 0.0552(16) Uani 0.349(5) 1 d . U . A 2
O3 O 0.4076(3) 0.3807(6) 0.5185(3) 0.077(2) Uani 0.349(5) 1 d . U . A 2
C41 C 0.3948(4) 0.4539(8) 0.5126(4) 0.0463(18) Uani 0.349(5) 1 d . U . A 2
H41 H 0.424813 0.491446 0.500789 0.056 Uiso 0.349(5) 1 calc R . . A 2
N4 N 0.500000 0.8993(4) 0.750000 0.0936(13) Uani 1 2 d S T P B .
C37 C 0.500000 0.9989(7) 0.750000 0.105(2) Uani 1 2 d S T P . .
C39 C 0.4502(3) 0.8497(5) 0.7330(2) 0.174(3) Uani 1 1 d . . . . .
H39A H 0.425130 0.896181 0.713656 0.262 Uiso 1 1 calc GR . . B .
H39B H 0.434255 0.822502 0.770031 0.262 Uiso 1 1 calc GR . . . .
H39C H 0.457577 0.797129 0.704019 0.262 Uiso 1 1 calc GR . . . .
O13 O 0.4651(3) 1.0536(7) 0.7416(4) 0.162(3) Uani 0.5 1 d . . . B -1
O7 O 0.32282(17) 0.2419(3) 0.51246(18) 0.0774(14) Uani 0.590(7) 1 d . U . C 2
H7A H 0.287399 0.217853 0.518931 0.116 Uiso 0.590(7) 1 d R . . C 2
H7B H 0.357399 0.213753 0.513801 0.116 Uiso 0.590(7) 1 d R . . C 2
O15 O 0.2884(2) 0.2104(3) 0.4890(3) 0.085(2) Uani 0.410(7) 1 d . U . C 3
H15A H 0.321191 0.195921 0.501341 0.127 Uiso 0.410(7) 1 d R . . C 3
H15B H 0.278231 0.274861 0.499981 0.127 Uiso 0.410(7) 1 d R . . C 3
O2 O 0.3305(2) 0.3452(4) 0.5138(2) 0.0581(17) Uani 0.427(9) 1 d . U . D 1
H2A H 0.364309 0.358858 0.510546 0.087 Uiso 0.427(9) 1 d R . . D 1
H2B H 0.327229 0.286708 0.498996 0.087 Uiso 0.427(9) 1 d R . . D 1
O17 O 0.3530(5) 0.3929(10) 0.5037(6) 0.068(4) Uani 0.189(9) 1 d . U . E 3
H17A H 0.352405 0.336865 0.485215 0.101 Uiso 0.189(9) 1 d R . . E 3
H17B H 0.386875 0.406595 0.508475 0.101 Uiso 0.189(9) 1 d R . . E 3
Mn2 Mn 0.3505(3) 0.6643(5) 0.5159(2) 0.0293(9) Uani 0.311(16) 1 d . . . A 2
O9 O 0.2728(7) 0.6683(13) 0.5594(4) 0.034(3) Uani 0.34(4) 1 d . . . A 2
N5 N 0.2688(7) 0.6485(13) 0.6204(8) 0.028(2) Uani 0.34(4) 1 d . . . A 2
O19 O 0.2847(7) 0.6652(16) 0.4504(6) 0.041(3) Uani 0.40(4) 1 d . . . A 2
N3A N 0.2937(7) 0.6574(12) 0.3887(7) 0.031(2) Uani 0.40(4) 1 d . . . A 2
O5 O 0.5148(9) 0.501(2) 0.5922(8) 0.138(9) Uani 0.236(13) 1 d . U . F 1
H5A H 0.545804 0.519902 0.579330 0.207 Uiso 0.236(13) 1 d R . . F 1
H5B H 0.491644 0.533472 0.569620 0.207 Uiso 0.236(13) 1 d R . . F 1
O21 O 0.48939(15) 0.5853(3) 0.6808(3) 0.1049(18) Uani 0.842(15) 1 d . U . G 1
H21A H 0.493672 0.627709 0.710205 0.157 Uiso 0.842(15) 1 d R . . G 1
H21B H 0.513422 0.539879 0.685025 0.157 Uiso 0.842(15) 1 d R . . G 1
O11 O 0.49826(15) 0.4264(5) 0.59102(19) 0.0989(18) Uani 0.764(13) 1 d . U . F 2
H11A H 0.479721 0.406953 0.558868 0.148 Uiso 0.764(13) 1 d G . . F 2
H11B H 0.531309 0.413261 0.582483 0.148 Uiso 0.764(13) 1 d G . . F 2
O23 O 0.4888(13) 0.567(2) 0.637(2) 0.157(13) Uani 0.158(15) 1 d . U . G 2
H23A H 0.455700 0.553283 0.626623 0.235 Uiso 0.158(15) 1 d R . . G 2
H23B H 0.491890 0.575623 0.676183 0.235 Uiso 0.158(15) 1 d R . . G 2


_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 2.2831(14) 7_566 ?
Mn1 O6 2.1508(17) 7_566 ?
Mn1 O12 2.4597(15) . ?
Mn1 O14 2.525(2) . ?
Mn1 O16 2.243(8) . ?
Mn1 O18 2.192(5) . ?
Mn1 O20 2.164(3) . ?
Mn1 O9 2.112(9) . ?
Mn1 O19 2.156(6) . ?
Mn3 O4 2.184(2) . ?
Mn3 O6 2.265(6) . ?
Mn3 O8 2.418(2) . ?
Mn3 O10 2.417(3) . ?
Mn3 O16 2.147(7) . ?
Mn3 O18 2.146(8) . ?
Mn3 O22 2.189(8) . ?
O1 C7 1.234(3) . ?
O4 C6 1.230(3) . ?
O4 Mn2 2.400(7) . ?
O6 N1 1.3614(19) . ?
O6 Mn2 1.906(7) . ?
O8 C13 1.230(3) . ?
O8 Mn2 2.376(3) . ?
O10 C22 1.230(3) . ?
O12 C20 1.227(3) . ?
O14 C31 1.222(3) . ?
O16 N2 1.364(10) . ?
O18 N3 1.359(9) . ?
O20 H20A 0.8605 . ?
O20 H20B 0.8612 . ?
N1 C6 1.377(3) . ?
N1 C7 1.371(3) . ?
N2 C20 1.438(12) . ?
N2 C22 1.284(13) . ?
N3 C13 1.317(9) . ?
N3 C31 1.487(11) . ?
C1 C2 1.411(3) . ?
C1 C15 1.376(3) . ?
C1 C20 1.464(3) . ?
C2 C10 1.411(3) . ?
C2 C17 1.422(3) . ?
C3 C4 1.406(3) . ?
C3 C7 1.467(2) . ?
C3 C16 1.374(3) . ?
C4 C8 1.420(2) . ?
C4 C12 1.411(3) . ?
C5 C9 1.411(3) . ?
C5 C13 1.463(3) . ?
C5 C27 1.369(3) . ?
C6 C12 1.467(3) . ?
C8 C11 1.415(3) . ?
C8 C21 1.412(3) . ?
C9 C14 1.411(3) . ?
C9 C19 1.416(3) . ?
C10 C22 1.464(3) . ?
C10 C25 1.381(3) . ?
C11 H11 0.9400 . ?
C11 C23 1.368(3) . ?
C12 C24 1.374(3) . ?
C13 N3A 1.504(17) . ?
C14 C18 1.376(3) . ?
C14 C31 1.462(3) . ?
C15 H15 0.9400 . ?
C15 C28 1.401(3) . ?
C16 H16 0.9400 . ?
C16 C23 1.407(3) . ?
C17 C26 1.414(3) . ?
C17 C33 1.412(3) . ?
C18 H18 0.9400 . ?
C18 C29 1.402(4) . ?
C19 C34 1.406(3) . ?
C19 C35 1.400(4) . ?
C20 N5 1.316(18) . ?
C21 H21 0.9400 . ?
C21 C32 1.368(4) . ?
C22 N5 1.572(18) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C24 C32 1.406(3) . ?
C25 H25 0.9400 . ?
C25 C30 1.401(4) . ?
C26 H26 0.9400 . ?
C26 C28 1.365(4) . ?
C27 H27 0.9400 . ?
C27 C36 1.405(3) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
C29 C34 1.365(4) . ?
C30 H30 0.9400 . ?
C30 C33 1.364(4) . ?
C31 N3A 1.240(18) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.360(4) . ?
C36 H36 0.9400 . ?
O22 H22 0.8300 . ?
O24 C41 1.153(12) . ?
O24 Mn2 2.166(9) . ?
O3 C41 1.052(12) . ?
C41 H41 0.9400 . ?
N4 C37 1.355(9) . ?
N4 C39 1.440(5) 2_656 ?
N4 C39 1.440(5) . ?
C37 O13 1.150(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
O7 H7A 0.9470 . ?
O7 H7B 0.9349 . ?
O15 H15A 0.8663 . ?
O15 H15B 0.9445 . ?
O2 H2A 0.8596 . ?
O2 H2B 0.8604 . ?
O17 H17A 0.8603 . ?
O17 H17B 0.8594 . ?
Mn2 O9 2.157(15) . ?
Mn2 O19 2.12(2) . ?
O9 N5 1.346(19) . ?
O19 N3A 1.356(14) . ?
O5 H5A 0.8602 . ?
O5 H5B 0.8597 . ?
O21 H21A 0.8600 . ?
O21 H21B 0.8600 . ?
O11 H11A 0.8602 . ?
O11 H11B 0.8599 . ?
O23 H23A 0.8603 . ?
O23 H23B 0.8600 . ?

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 O12 92.36(5) 7_566 . ?
O1 Mn1 O14 76.21(5) 7_566 . ?
O6 Mn1 O1 71.46(6) 7_566 7_566 ?
O6 Mn1 O12 81.48(6) 7_566 . ?
O6 Mn1 O14 77.85(6) 7_566 . ?
O6 Mn1 O16 129.0(6) 7_566 . ?
O6 Mn1 O18 129.0(6) 7_566 . ?
O6 Mn1 O20 143.08(8) 7_566 . ?
O6 Mn1 O19 111.7(8) 7_566 . ?
O12 Mn1 O14 158.67(7) . . ?
O16 Mn1 O1 145.3(5) . 7_566 ?
O16 Mn1 O12 67.80(14) . . ?
O16 Mn1 O14 130.64(12) . . ?
O18 Mn1 O1 131.5(3) . 7_566 ?
O18 Mn1 O12 130.10(13) . . ?
O18 Mn1 O14 68.8(2) . . ?
O18 Mn1 O16 62.39(19) . . ?
O20 Mn1 O1 73.16(8) . 7_566 ?
O20 Mn1 O12 89.79(9) . . ?
O20 Mn1 O14 103.64(9) . . ?
O20 Mn1 O16 78.4(7) . . ?
O20 Mn1 O18 83.4(6) . . ?
O9 Mn1 O12 65.5(2) . . ?
O9 Mn1 O14 128.2(2) . . ?
O9 Mn1 O20 95.0(6) . . ?
O9 Mn1 O19 67.4(4) . . ?
O19 Mn1 O12 132.5(2) . . ?
O19 Mn1 O14 61.8(4) . . ?
O19 Mn1 O20 100.7(7) . . ?
O4 Mn3 O6 71.57(10) . . ?
O4 Mn3 O8 83.81(7) . . ?
O4 Mn3 O10 78.95(10) . . ?
O4 Mn3 O22 87.0(2) . . ?
O6 Mn3 O8 84.52(15) . . ?
O6 Mn3 O10 93.01(12) . . ?
O10 Mn3 O8 162.46(14) . . ?
O16 Mn3 O4 140.0(2) . . ?
O16 Mn3 O6 90.8(7) . . ?
O16 Mn3 O8 131.2(3) . . ?
O16 Mn3 O10 66.1(2) . . ?
O16 Mn3 O22 111.1(7) . . ?
O18 Mn3 O4 146.9(4) . . ?
O18 Mn3 O6 90.1(7) . . ?
O18 Mn3 O8 66.73(14) . . ?
O18 Mn3 O10 130.74(15) . . ?
O18 Mn3 O16 64.7(2) . . ?
O18 Mn3 O22 104.6(6) . . ?
O22 Mn3 O6 157.21(16) . . ?
O22 Mn3 O8 85.48(16) . . ?
O22 Mn3 O10 90.4(2) . . ?
C7 O1 Mn1 115.69(14) . 7_566 ?
C6 O4 Mn3 118.4(2) . . ?
C6 O4 Mn2 107.7(2) . . ?
Mn1 O6 Mn3 130.05(11) 7_566 . ?
N1 O6 Mn1 116.51(13) . 7_566 ?
N1 O6 Mn3 111.96(16) . . ?
N1 O6 Mn2 121.5(3) . . ?
C13 O8 Mn3 117.52(15) . . ?
C13 O8 Mn2 109.6(2) . . ?
C22 O10 Mn3 115.66(18) . . ?
C20 O12 Mn1 114.69(13) . . ?
C31 O14 Mn1 114.39(17) . . ?
Mn3 O16 Mn1 115.32(19) . . ?
N2 O16 Mn1 122.0(4) . . ?
N2 O16 Mn3 122.4(5) . . ?
Mn3 O18 Mn1 117.5(2) . . ?
N3 O18 Mn1 121.8(4) . . ?
N3 O18 Mn3 120.5(4) . . ?
Mn1 O20 H20A 116.8 . . ?
Mn1 O20 H20B 132.8 . . ?
H20A O20 H20B 104.4 . . ?
O6 N1 C6 116.62(17) . . ?
O6 N1 C7 116.97(16) . . ?
C7 N1 C6 126.27(15) . . ?
O16 N2 C20 112.9(7) . . ?
C22 N2 O16 116.1(7) . . ?
C22 N2 C20 130.6(7) . . ?
O18 N3 C31 116.6(6) . . ?
C13 N3 O18 119.6(6) . . ?
C13 N3 C31 123.3(7) . . ?
C2 C1 C20 119.41(17) . . ?
C15 C1 C2 120.48(18) . . ?
C15 C1 C20 120.10(19) . . ?
C1 C2 C17 119.32(18) . . ?
C10 C2 C1 121.52(17) . . ?
C10 C2 C17 119.16(19) . . ?
C4 C3 C7 119.06(18) . . ?
C16 C3 C4 120.62(17) . . ?
C16 C3 C7 120.26(19) . . ?
C3 C4 C8 119.47(19) . . ?
C3 C4 C12 121.15(16) . . ?
C12 C4 C8 119.36(19) . . ?
C9 C5 C13 119.64(18) . . ?
C27 C5 C9 120.32(19) . . ?
C27 C5 C13 120.04(19) . . ?
O4 C6 N1 119.76(17) . . ?
O4 C6 C12 123.7(2) . . ?
N1 C6 C12 116.51(18) . . ?
O1 C7 N1 119.06(16) . . ?
O1 C7 C3 123.6(2) . . ?
N1 C7 C3 117.31(17) . . ?
C11 C8 C4 118.5(2) . . ?
C21 C8 C4 118.5(2) . . ?
C21 C8 C11 122.99(18) . . ?
C5 C9 C14 121.08(18) . . ?
C5 C9 C19 119.22(19) . . ?
C14 C9 C19 119.70(19) . . ?
C2 C10 C22 119.49(19) . . ?
C25 C10 C2 120.2(2) . . ?
C25 C10 C22 120.3(2) . . ?
C8 C11 H11 119.5 . . ?
C23 C11 C8 120.91(18) . . ?
C23 C11 H11 119.5 . . ?
C4 C12 C6 119.64(19) . . ?
C24 C12 C4 120.69(18) . . ?
C24 C12 C6 119.6(2) . . ?
O8 C13 N3 115.5(5) . . ?
O8 C13 C5 124.66(19) . . ?
O8 C13 N3A 124.1(6) . . ?
N3 C13 C5 119.3(4) . . ?
C5 C13 N3A 110.6(7) . . ?
C9 C14 C31 119.71(19) . . ?
C18 C14 C9 120.2(2) . . ?
C18 C14 C31 120.1(2) . . ?
C1 C15 H15 119.9 . . ?
C1 C15 C28 120.2(2) . . ?
C28 C15 H15 119.9 . . ?
C3 C16 H16 119.9 . . ?
C3 C16 C23 120.1(2) . . ?
C23 C16 H16 119.9 . . ?
C26 C17 C2 118.4(2) . . ?
C33 C17 C2 118.8(2) . . ?
C33 C17 C26 122.7(2) . . ?
C14 C18 H18 120.1 . . ?
C14 C18 C29 119.9(2) . . ?
C29 C18 H18 120.1 . . ?
C34 C19 C9 118.6(2) . . ?
C35 C19 C9 119.0(2) . . ?
C35 C19 C34 122.5(2) . . ?
O12 C20 N2 122.0(5) . . ?
O12 C20 C1 124.94(18) . . ?
O12 C20 N5 113.0(8) . . ?
N2 C20 C1 112.8(5) . . ?
N5 C20 C1 121.1(8) . . ?
C8 C21 H21 119.5 . . ?
C32 C21 C8 120.97(19) . . ?
C32 C21 H21 119.5 . . ?
O10 C22 N2 119.6(4) . . ?
O10 C22 C10 124.5(2) . . ?
O10 C22 N5 119.1(7) . . ?
N2 C22 C10 115.5(4) . . ?
C10 C22 N5 115.9(7) . . ?
C11 C23 C16 120.4(2) . . ?
C11 C23 H23 119.8 . . ?
C16 C23 H23 119.8 . . ?
C12 C24 H24 120.0 . . ?
C12 C24 C32 119.9(2) . . ?
C32 C24 H24 120.0 . . ?
C10 C25 H25 119.8 . . ?
C10 C25 C30 120.4(2) . . ?
C30 C25 H25 119.8 . . ?
C17 C26 H26 119.5 . . ?
C28 C26 C17 121.1(2) . . ?
C28 C26 H26 119.5 . . ?
C5 C27 H27 120.0 . . ?
C5 C27 C36 120.0(2) . . ?
C36 C27 H27 120.0 . . ?
C15 C28 H28 119.7 . . ?
C26 C28 C15 120.5(2) . . ?
C26 C28 H28 119.7 . . ?
C18 C29 H29 119.6 . . ?
C34 C29 C18 120.8(2) . . ?
C34 C29 H29 119.6 . . ?
C25 C30 H30 119.8 . . ?
C33 C30 C25 120.4(2) . . ?
C33 C30 H30 119.8 . . ?
O14 C31 N3 118.3(4) . . ?
O14 C31 C14 125.6(2) . . ?
O14 C31 N3A 118.4(6) . . ?
C14 C31 N3 115.8(4) . . ?
N3A C31 C14 115.1(6) . . ?
C21 C32 C24 120.5(2) . . ?
C21 C32 H32 119.7 . . ?
C24 C32 H32 119.7 . . ?
C17 C33 H33 119.5 . . ?
C30 C33 C17 120.9(2) . . ?
C30 C33 H33 119.5 . . ?
C19 C34 H34 119.6 . . ?
C29 C34 C19 120.9(2) . . ?
C29 C34 H34 119.6 . . ?
C19 C35 H35 119.6 . . ?
C36 C35 C19 120.9(2) . . ?
C36 C35 H35 119.6 . . ?
C27 C36 H36 119.7 . . ?
C35 C36 C27 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
Mn3 O22 H22 109.5 . . ?
C41 O24 Mn2 132.5(7) . . ?
O24 C41 H41 108.1 . . ?
O3 C41 O24 143.9(12) . . ?
O3 C41 H41 108.1 . . ?
C37 N4 C39 117.9(4) . 2_656 ?
C37 N4 C39 117.9(4) . . ?
C39 N4 C39 124.2(8) . 2_656 ?
O13 C37 N4 130.4(7) . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H7A O7 H7B 134.4 . . ?
H15A O15 H15B 112.8 . . ?
H2A O2 H2B 104.5 . . ?
H17A O17 H17B 104.5 . . ?
O6 Mn2 O4 73.36(12) . . ?
O6 Mn2 O8 94.1(2) . . ?
O6 Mn2 O24 171.4(5) . . ?
O6 Mn2 O9 91.0(6) . . ?
O6 Mn2 O19 93.5(8) . . ?
O8 Mn2 O4 80.26(16) . . ?
O24 Mn2 O4 98.1(4) . . ?
O24 Mn2 O8 83.4(2) . . ?
O9 Mn2 O4 137.7(3) . . ?
O9 Mn2 O8 141.1(5) . . ?
O9 Mn2 O24 96.0(5) . . ?
O19 Mn2 O4 150.1(3) . . ?
O19 Mn2 O8 73.9(3) . . ?
O19 Mn2 O24 93.7(6) . . ?
O19 Mn2 O9 67.3(5) . . ?
Mn1 O9 Mn2 107.5(4) . . ?
N5 O9 Mn1 118.6(8) . . ?
N5 O9 Mn2 120.5(10) . . ?
C20 N5 C22 117.7(13) . . ?
C20 N5 O9 121.2(12) . . ?
O9 N5 C22 119.2(12) . . ?
Mn2 O19 Mn1 107.3(8) . . ?
N3A O19 Mn1 125.0(6) . . ?
N3A O19 Mn2 120.4(6) . . ?
C31 N3A C13 128.1(10) . . ?
C31 N3A O19 116.2(9) . . ?
O19 N3A C13 111.9(8) . . ?
H5A O5 H5B 104.5 . . ?
H21A O21 H21B 109.5 . . ?
H11A O11 H11B 104.5 . . ?
H23A O23 H23B 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
