# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dke1-c2
_database_code_depnum_ccdc_archive 'CCDC 2076074'
loop_
_audit_author_name
_audit_author_address
'Gang Wu'
;Jilin University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H44 Mn3 N3 O11, [+ solvents]'
_chemical_formula_sum            'C59 H44 Mn3 N3 O11'
_chemical_formula_weight         1135.79
_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                   16.3760(7)
_cell_length_b                   14.9059(7)
_cell_length_c                   25.2682(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.6090(10)
_cell_angle_gamma                90
_cell_volume                     5878.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    299.62
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34537
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.756
_diffrn_reflns_theta_max         24.756
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      299.62
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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           1.2
_diffrn_source_power             0.06
_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                8189
_reflns_number_total             10005
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.029
_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)+(0.0401P)²+2.5066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0886
_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
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C14(H14), C39(H39), C3(H3), C11(H11), C24(H24), C50(H50), C52(H52),
 C42(H42), C41(H41), C47(H47), C53(H53), C29(H29), C27(H27), C8(H8), C51(H51),
 C28(H28), C40(H40), C6(H6), C23(H23), C4(H4), C5(H5), C15(H15), C44(H44),
 C57(H57), C17(H17), C35(H35), C9(H9), C21(H21), C22(H22), C10(H10), C32(H32),
 C34(H34), C46(H46), C45(H45), C16(H16), C33(H33)
2.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C55(H55A,H55B,H55C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_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
Mn3 Mn 0.83550(2) 0.69905(2) 0.76488(2) 0.03297(9) Uani 1 1 d . . . . .
Mn1 Mn 0.63212(2) 0.62941(2) 0.76877(2) 0.03534(9) Uani 1 1 d . . . . .
Mn2 Mn 0.67261(2) 0.69527(2) 0.65457(2) 0.03461(9) Uani 1 1 d . . . . .
O7 O 0.75926(8) 0.76909(9) 0.70514(5) 0.0313(3) Uani 1 1 d . . . . .
O1 O 0.75365(9) 0.69997(10) 0.80629(5) 0.0341(3) Uani 1 1 d . . . . .
O4 O 0.69814(8) 0.60523(9) 0.71120(5) 0.0332(3) Uani 1 1 d . . . . .
O5 O 0.56746(9) 0.64007(11) 0.61854(6) 0.0434(4) Uani 1 1 d . . . . .
O9 O 0.90178(10) 0.67331(10) 0.71742(6) 0.0421(4) Uani 1 1 d . . . . .
O8 O 0.65782(10) 0.77578(11) 0.59656(6) 0.0470(4) Uani 1 1 d . . . . .
O10 O 0.50489(10) 0.60085(11) 0.74954(6) 0.0469(4) Uani 1 1 d . . . . .
O6 O 0.65378(11) 0.51155(11) 0.79263(6) 0.0480(4) Uani 1 1 d . . . . .
O11 O 0.59906(10) 0.74359(11) 0.73134(6) 0.0464(4) Uani 1 1 d . . . . .
O3 O 0.91344(10) 0.63785(12) 0.82225(6) 0.0487(4) Uani 1 1 d . . . . .
O2 O 0.72209(11) 0.87775(11) 0.81404(7) 0.0543(4) Uani 1 1 d . . . . .
H2 H 0.712254 0.827780 0.799973 0.081 Uiso 1 1 calc R U . . .
N3 N 0.89620(11) 0.83400(13) 0.77615(7) 0.0387(4) Uani 1 1 d . . . . .
N2 N 0.73826(12) 0.59227(13) 0.61975(7) 0.0407(4) Uani 1 1 d . . . . .
N1 N 0.63110(12) 0.66978(13) 0.85218(7) 0.0404(4) Uani 1 1 d . . . . .
C37 C 0.80213(13) 0.83655(14) 0.68159(8) 0.0345(5) Uani 1 1 d . . . . .
C38 C 0.87330(14) 0.87916(15) 0.72839(9) 0.0366(5) Uani 1 1 d . . . . .
C1 C 0.78208(13) 0.70592(15) 0.86590(8) 0.0350(5) Uani 1 1 d . . . . .
C2 C 0.70208(14) 0.70739(15) 0.88559(8) 0.0376(5) Uani 1 1 d . . . . .
C12 C 0.89808(14) 0.59513(16) 0.86521(9) 0.0422(5) Uani 1 1 d . . . . .
C30 C 0.53836(14) 0.56084(16) 0.63207(8) 0.0411(5) Uani 1 1 d . . . . .
C48 C 0.66473(15) 0.86404(17) 0.60595(9) 0.0442(6) Uani 1 1 d . . . . .
C13 C 0.82976(15) 0.79400(16) 0.88386(9) 0.0406(5) Uani 1 1 d . . . . .
C19 C 0.68791(14) 0.51468(15) 0.68837(9) 0.0372(5) Uani 1 1 d . . . . .
C49 C 0.85232(14) 0.78915(15) 0.64752(8) 0.0358(5) Uani 1 1 d . . . . .
C54 C 0.90235(14) 0.71395(15) 0.67025(8) 0.0366(5) Uani 1 1 d . . . . .
C25 C 0.59121(14) 0.49635(15) 0.66548(8) 0.0392(5) Uani 1 1 d . . . . .
C20 C 0.72109(14) 0.51242(16) 0.63782(9) 0.0413(5) Uani 1 1 d . . . . .
C43 C 0.73275(14) 0.90077(15) 0.64868(9) 0.0402(5) Uani 1 1 d . . . . .
C26 C 0.55503(16) 0.41655(17) 0.67612(10) 0.0500(6) Uani 1 1 d . . . . .
H26 H 0.590073 0.372715 0.697735 0.060 Uiso 1 1 calc R U . . .
C7 C 0.83557(14) 0.62332(15) 0.88938(8) 0.0380(5) Uani 1 1 d . . . . .
C36 C 0.71442(15) 0.45666(17) 0.78561(10) 0.0464(6) Uani 1 1 d . . . . .
C14 C 0.90448(16) 0.79897(19) 0.92865(9) 0.0528(6) Uani 1 1 d . . . . .
H14 H 0.929761 0.746461 0.945902 0.063 Uiso 1 1 calc R U . . .
C39 C 0.92048(16) 0.95222(16) 0.71969(10) 0.0493(6) Uani 1 1 d . . . . .
H39 H 0.904661 0.981828 0.685696 0.059 Uiso 1 1 calc R U . . .
C3 C 0.70484(15) 0.73993(17) 0.93776(9) 0.0465(6) Uani 1 1 d . . . . .
H3 H 0.754153 0.767654 0.960051 0.056 Uiso 1 1 calc R U . . .
C31 C 0.73592(15) 0.45336(16) 0.73590(9) 0.0433(5) Uani 1 1 d . . . . .
C18 C 0.79422(16) 0.87467(17) 0.85821(10) 0.0479(6) Uani 1 1 d . . . . .
C11 C 0.94864(16) 0.52076(19) 0.88705(10) 0.0550(7) Uani 1 1 d . . . . .
H11 H 0.990071 0.501989 0.871149 0.066 Uiso 1 1 calc R U . . .
C24 C 0.76335(16) 0.59680(19) 0.57378(10) 0.0543(7) Uani 1 1 d . . . . .
H24 H 0.775194 0.652640 0.561397 0.065 Uiso 1 1 calc R U . . .
C50 C 0.85658(15) 0.82507(16) 0.59727(9) 0.0428(5) Uani 1 1 d . . . . .
H50 H 0.823285 0.874709 0.582126 0.051 Uiso 1 1 calc R U . . .
C52 C 0.95956(17) 0.71604(18) 0.59248(10) 0.0527(6) Uani 1 1 d . . . . .
H52 H 0.995956 0.691757 0.574241 0.063 Uiso 1 1 calc R U . . .
C56 C 0.44216(15) 0.65265(19) 0.72996(10) 0.0486(6) Uani 1 1 d . . . . .
C42 C 0.96596(15) 0.86189(18) 0.81679(10) 0.0493(6) Uani 1 1 d . . . . .
H42 H 0.982526 0.830118 0.850018 0.059 Uiso 1 1 calc R U . . .
C41 C 1.01322(16) 0.9347(2) 0.81122(11) 0.0586(7) Uani 1 1 d . . . . .
H41 H 1.059945 0.953320 0.840415 0.070 Uiso 1 1 calc R U . . .
C47 C 0.60242(17) 0.9199(2) 0.57234(11) 0.0598(7) Uani 1 1 d . . . . .
H47 H 0.559509 0.895899 0.542697 0.072 Uiso 1 1 calc R U . . .
C58 C 0.52447(16) 0.78265(17) 0.71533(10) 0.0470(6) Uani 1 1 d . . . . .
C53 C 0.95706(16) 0.67878(17) 0.64205(10) 0.0483(6) Uani 1 1 d . . . . .
H53 H 0.991912 0.630007 0.656858 0.058 Uiso 1 1 calc R U . . .
C29 C 0.45027(15) 0.54435(19) 0.61103(10) 0.0524(6) Uani 1 1 d . . . . .
H29 H 0.414608 0.587162 0.588824 0.063 Uiso 1 1 calc R U . . .
C27 C 0.46827(18) 0.4013(2) 0.65522(11) 0.0607(7) Uani 1 1 d . . . . .
H27 H 0.445022 0.347746 0.662924 0.073 Uiso 1 1 calc R U . . .
C8 C 0.82611(16) 0.57418(17) 0.93424(9) 0.0485(6) Uani 1 1 d . . . . .
H8 H 0.784239 0.591176 0.950219 0.058 Uiso 1 1 calc R U . . .
C51 C 0.90959(16) 0.78774(18) 0.56990(10) 0.0503(6) Uani 1 1 d . . . . .
H51 H 0.911188 0.811441 0.536176 0.060 Uiso 1 1 calc R U . . .
C28 C 0.41605(18) 0.4656(2) 0.62287(11) 0.0633(8) Uani 1 1 d . . . . .
H28 H 0.357360 0.455623 0.608988 0.076 Uiso 1 1 calc R U . . .
C40 C 0.99019(17) 0.98005(19) 0.76147(12) 0.0599(7) Uani 1 1 d . . . . .
H40 H 1.021888 1.029264 0.756357 0.072 Uiso 1 1 calc R U . . .
C6 C 0.56277(16) 0.66137(18) 0.87073(10) 0.0520(6) Uani 1 1 d . . . . .
H6 H 0.513575 0.634507 0.847669 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7720(2) 0.5218(2) 0.54465(12) 0.0726(9) Uani 1 1 d . . . . .
H23 H 0.791019 0.526320 0.513613 0.087 Uiso 1 1 calc R U . . .
C4 C 0.63458(17) 0.73095(19) 0.95616(10) 0.0550(7) Uani 1 1 d . . . . .
H4 H 0.635792 0.751805 0.991074 0.066 Uiso 1 1 calc R U . . .
C5 C 0.56218(17) 0.69045(19) 0.92191(11) 0.0586(7) Uani 1 1 d . . . . .
H5 H 0.513768 0.683028 0.933422 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9415(2) 0.8808(2) 0.94778(11) 0.0693(9) Uani 1 1 d . . . . .
H15 H 0.991375 0.882949 0.977657 0.083 Uiso 1 1 calc R U . . .
C44 C 0.73038(18) 0.99181(17) 0.65989(11) 0.0553(7) Uani 1 1 d . . . . .
H44 H 0.772086 1.016541 0.689935 0.066 Uiso 1 1 calc R U . . .
C57 C 0.44940(16) 0.74203(19) 0.71445(11) 0.0544(7) Uani 1 1 d . . . . .
H57 H 0.399491 0.775962 0.702752 0.065 Uiso 1 1 calc R U . . .
C17 C 0.8321(2) 0.95595(19) 0.87833(12) 0.0653(8) Uani 1 1 d . . . . .
H17 H 0.807960 1.009152 0.861479 0.078 Uiso 1 1 calc R U . . .
C35 C 0.75545(19) 0.3998(2) 0.82911(11) 0.0639(8) Uani 1 1 d . . . . .
H35 H 0.739774 0.400504 0.861541 0.077 Uiso 1 1 calc R U . . .
C9 C 0.87726(18) 0.5011(2) 0.95548(11) 0.0613(7) Uani 1 1 d . . . . .
H9 H 0.870344 0.469937 0.985727 0.074 Uiso 1 1 calc R U . . .
C21 C 0.72555(19) 0.43467(19) 0.60889(11) 0.0624(7) Uani 1 1 d . . . . .
H21 H 0.710911 0.379594 0.620755 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7522(2) 0.4404(2) 0.56196(13) 0.0785(10) Uani 1 1 d . . . . .
H22 H 0.756581 0.388769 0.542311 0.094 Uiso 1 1 calc R U . . .
C59 C 0.52702(19) 0.87799(19) 0.69760(13) 0.0671(8) Uani 1 1 d . . . . .
H59A H 0.548308 0.915343 0.729792 0.101 Uiso 1 1 calc R U . . .
H59B H 0.470324 0.896989 0.676935 0.101 Uiso 1 1 calc R U . . .
H59C H 0.564079 0.882895 0.674679 0.101 Uiso 1 1 calc R U . . .
C10 C 0.93827(19) 0.4747(2) 0.93173(11) 0.0639(8) Uani 1 1 d . . . . .
H10 H 0.972813 0.425417 0.945877 0.077 Uiso 1 1 calc R U . . .
C32 C 0.80239(19) 0.3967(2) 0.73373(13) 0.0669(8) Uani 1 1 d . . . . .
H32 H 0.819725 0.395812 0.701925 0.080 Uiso 1 1 calc R U . . .
C34 C 0.8185(2) 0.3429(2) 0.82480(15) 0.0816(10) Uani 1 1 d . . . . .
H34 H 0.844808 0.304711 0.854085 0.098 Uiso 1 1 calc R U . . .
C46 C 0.6039(2) 1.0099(2) 0.58259(14) 0.0799(10) Uani 1 1 d . . . . .
H46 H 0.562274 1.046786 0.559583 0.096 Uiso 1 1 calc R U . . .
C45 C 0.6662(2) 1.0464(2) 0.62661(14) 0.0753(9) Uani 1 1 d . . . . .
H45 H 0.665552 1.107454 0.634140 0.090 Uiso 1 1 calc R U . . .
C16 C 0.9049(2) 0.9586(2) 0.92285(13) 0.0759(9) Uani 1 1 d . . . . .
H16 H 0.929593 1.013488 0.936195 0.091 Uiso 1 1 calc R U . . .
C33 C 0.8432(2) 0.3418(2) 0.77790(17) 0.0882(11) Uani 1 1 d . . . . .
H33 H 0.887285 0.304217 0.775619 0.106 Uiso 1 1 calc R U . . .
C55 C 0.35502(17) 0.6138(2) 0.72400(14) 0.0745(9) Uani 1 1 d . . . . .
H55A H 0.346689 0.561068 0.701190 0.112 Uiso 1 1 calc R U . . .
H55B H 0.311811 0.657333 0.707007 0.112 Uiso 1 1 calc R U . . .
H55C H 0.350948 0.598315 0.759986 0.112 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
Mn3 Mn2 3.2233(4) . ?
Mn3 O7 1.9461(13) . ?
Mn3 O1 1.9338(14) . ?
Mn3 O9 1.8846(14) . ?
Mn3 O3 1.8555(15) . ?
Mn3 N3 2.2236(19) . ?
Mn1 O1 2.1965(14) . ?
Mn1 O4 2.0898(13) . ?
Mn1 O10 2.0361(16) . ?
Mn1 O6 1.8564(17) . ?
Mn1 O11 1.9428(17) . ?
Mn1 N1 2.1967(18) . ?
Mn2 O7 1.9391(13) . ?
Mn2 O4 1.9136(14) . ?
Mn2 O5 1.8768(15) . ?
Mn2 O8 1.8526(15) . ?
Mn2 N2 2.2044(19) . ?
O7 C37 1.453(2) . ?
O1 C1 1.438(2) . ?
O4 C19 1.457(3) . ?
O5 C30 1.355(3) . ?
O9 C54 1.339(2) . ?
O8 C48 1.336(3) . ?
O10 C56 1.260(3) . ?
O6 C36 1.339(3) . ?
O11 C58 1.302(3) . ?
O3 C12 1.346(3) . ?
O2 H2 0.8200 . ?
O2 C18 1.359(3) . ?
N3 C38 1.333(3) . ?
N3 C42 1.350(3) . ?
N2 C20 1.335(3) . ?
N2 C24 1.346(3) . ?
N1 C2 1.336(3) . ?
N1 C6 1.343(3) . ?
C37 C38 1.525(3) . ?
C37 C49 1.531(3) . ?
C37 C43 1.525(3) . ?
C38 C39 1.391(3) . ?
C1 C2 1.536(3) . ?
C1 C13 1.525(3) . ?
C1 C7 1.523(3) . ?
C2 C3 1.392(3) . ?
C12 C7 1.406(3) . ?
C12 C11 1.394(3) . ?
C30 C25 1.394(3) . ?
C30 C29 1.400(3) . ?
C48 C43 1.407(3) . ?
C48 C47 1.390(3) . ?
C13 C14 1.395(3) . ?
C13 C18 1.406(3) . ?
C19 C25 1.537(3) . ?
C19 C20 1.532(3) . ?
C19 C31 1.525(3) . ?
C49 C54 1.405(3) . ?
C49 C50 1.399(3) . ?
C54 C53 1.404(3) . ?
C25 C26 1.391(3) . ?
C20 C21 1.384(3) . ?
C43 C44 1.389(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C7 C8 1.397(3) . ?
C36 C31 1.404(3) . ?
C36 C35 1.390(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(3) . ?
C31 C32 1.392(4) . ?
C18 C17 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.369(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(3) . ?
C52 C51 1.362(4) . ?
C56 C57 1.404(4) . ?
C56 C55 1.505(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.365(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.375(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.364(4) . ?
C58 C57 1.365(3) . ?
C58 C59 1.494(4) . ?
C53 H53 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.372(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(4) . ?
C51 H51 0.9300 . ?
C28 H28 0.9300 . ?
C40 H40 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.367(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.361(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.368(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.393(4) . ?
C57 H57 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.370(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.365(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C10 H10 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.382(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.363(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.375(4) . ?
C45 H45 0.9300 . ?
C16 H16 0.9300 . ?
C33 H33 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mn3 Mn2 33.87(4) . . ?
O7 Mn3 N3 76.76(6) . . ?
O1 Mn3 Mn2 86.58(4) . . ?
O1 Mn3 O7 91.65(6) . . ?
O1 Mn3 N3 106.29(6) . . ?
O9 Mn3 Mn2 86.06(5) . . ?
O9 Mn3 O7 88.48(6) . . ?
O9 Mn3 O1 166.58(7) . . ?
O9 Mn3 N3 86.81(7) . . ?
O3 Mn3 Mn2 149.39(6) . . ?
O3 Mn3 O7 176.36(7) . . ?
O3 Mn3 O1 90.37(6) . . ?
O3 Mn3 O9 90.26(7) . . ?
O3 Mn3 N3 99.76(7) . . ?
N3 Mn3 Mn2 110.33(5) . . ?
O1 Mn1 N1 73.96(6) . . ?
O4 Mn1 O1 77.93(5) . . ?
O4 Mn1 N1 150.56(6) . . ?
O10 Mn1 O1 158.64(6) . . ?
O10 Mn1 O4 120.35(6) . . ?
O10 Mn1 N1 88.97(7) . . ?
O6 Mn1 O1 104.70(6) . . ?
O6 Mn1 O4 88.54(6) . . ?
O6 Mn1 O10 87.76(7) . . ?
O6 Mn1 O11 170.01(7) . . ?
O6 Mn1 N1 90.22(7) . . ?
O11 Mn1 O1 82.72(6) . . ?
O11 Mn1 O4 86.49(6) . . ?
O11 Mn1 O10 87.29(7) . . ?
O11 Mn1 N1 98.35(7) . . ?
O7 Mn2 Mn3 34.01(4) . . ?
O7 Mn2 N2 108.07(6) . . ?
O4 Mn2 Mn3 55.19(4) . . ?
O4 Mn2 O7 87.38(6) . . ?
O4 Mn2 N2 77.72(6) . . ?
O5 Mn2 Mn3 145.57(5) . . ?
O5 Mn2 O7 161.71(6) . . ?
O5 Mn2 O4 90.92(6) . . ?
O5 Mn2 N2 89.30(7) . . ?
O8 Mn2 Mn3 123.28(5) . . ?
O8 Mn2 O7 92.77(6) . . ?
O8 Mn2 O4 173.03(7) . . ?
O8 Mn2 O5 91.10(7) . . ?
O8 Mn2 N2 95.64(7) . . ?
N2 Mn2 Mn3 88.93(5) . . ?
Mn2 O7 Mn3 112.13(7) . . ?
C37 O7 Mn3 114.39(11) . . ?
C37 O7 Mn2 118.08(11) . . ?
Mn3 O1 Mn1 116.67(6) . . ?
C1 O1 Mn3 120.62(12) . . ?
C1 O1 Mn1 116.45(12) . . ?
Mn2 O4 Mn1 110.95(7) . . ?
C19 O4 Mn1 114.42(11) . . ?
C19 O4 Mn2 112.38(11) . . ?
C30 O5 Mn2 126.92(13) . . ?
C54 O9 Mn3 129.38(14) . . ?
C48 O8 Mn2 120.92(13) . . ?
C56 O10 Mn1 128.25(16) . . ?
C36 O6 Mn1 127.71(14) . . ?
C58 O11 Mn1 129.80(15) . . ?
C12 O3 Mn3 127.60(14) . . ?
C18 O2 H2 109.5 . . ?
C38 N3 Mn3 110.40(14) . . ?
C38 N3 C42 118.3(2) . . ?
C42 N3 Mn3 128.21(17) . . ?
C20 N2 Mn2 107.81(14) . . ?
C20 N2 C24 119.4(2) . . ?
C24 N2 Mn2 128.50(18) . . ?
C2 N1 Mn1 117.61(14) . . ?
C2 N1 C6 118.44(19) . . ?
C6 N1 Mn1 123.92(16) . . ?
O7 C37 C38 108.74(16) . . ?
O7 C37 C49 108.61(17) . . ?
O7 C37 C43 106.56(16) . . ?
C38 C37 C49 102.35(16) . . ?
C38 C37 C43 115.46(18) . . ?
C43 C37 C49 114.89(17) . . ?
N3 C38 C37 115.56(18) . . ?
N3 C38 C39 121.4(2) . . ?
C39 C38 C37 122.3(2) . . ?
O1 C1 C2 107.61(16) . . ?
O1 C1 C13 109.82(16) . . ?
O1 C1 C7 108.89(16) . . ?
C13 C1 C2 107.55(17) . . ?
C7 C1 C2 109.37(17) . . ?
C7 C1 C13 113.43(18) . . ?
N1 C2 C1 116.99(18) . . ?
N1 C2 C3 121.1(2) . . ?
C3 C2 C1 121.7(2) . . ?
O3 C12 C7 123.2(2) . . ?
O3 C12 C11 117.5(2) . . ?
C11 C12 C7 119.3(2) . . ?
O5 C30 C25 123.52(19) . . ?
O5 C30 C29 117.2(2) . . ?
C25 C30 C29 119.2(2) . . ?
O8 C48 C43 121.6(2) . . ?
O8 C48 C47 118.4(2) . . ?
C47 C48 C43 120.0(2) . . ?
C14 C13 C1 122.1(2) . . ?
C14 C13 C18 117.9(2) . . ?
C18 C13 C1 119.7(2) . . ?
O4 C19 C25 107.19(17) . . ?
O4 C19 C20 108.84(17) . . ?
O4 C19 C31 105.87(16) . . ?
C20 C19 C25 105.49(16) . . ?
C31 C19 C25 114.64(18) . . ?
C31 C19 C20 114.52(19) . . ?
C54 C49 C37 118.96(18) . . ?
C50 C49 C37 121.1(2) . . ?
C50 C49 C54 119.6(2) . . ?
O9 C54 C49 124.39(18) . . ?
O9 C54 C53 117.4(2) . . ?
C53 C54 C49 118.2(2) . . ?
C30 C25 C19 119.04(19) . . ?
C26 C25 C30 118.9(2) . . ?
C26 C25 C19 122.0(2) . . ?
N2 C20 C19 115.47(19) . . ?
N2 C20 C21 121.1(2) . . ?
C21 C20 C19 123.2(2) . . ?
C48 C43 C37 117.4(2) . . ?
C44 C43 C37 124.3(2) . . ?
C44 C43 C48 118.2(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C12 C7 C1 118.74(18) . . ?
C8 C7 C1 123.2(2) . . ?
C8 C7 C12 118.0(2) . . ?
O6 C36 C31 122.4(2) . . ?
O6 C36 C35 117.9(2) . . ?
C35 C36 C31 119.6(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(2) . . ?
C40 C39 H39 120.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C36 C31 C19 118.3(2) . . ?
C32 C31 C19 123.8(2) . . ?
C32 C31 C36 117.9(2) . . ?
O2 C18 C13 122.9(2) . . ?
O2 C18 C17 117.0(2) . . ?
C17 C18 C13 120.1(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(2) . . ?
C10 C11 H11 119.5 . . ?
N2 C24 H24 119.0 . . ?
N2 C24 C23 122.1(3) . . ?
C23 C24 H24 119.0 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(2) . . ?
C51 C50 H50 119.6 . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.1(2) . . ?
O10 C56 C57 124.3(2) . . ?
O10 C56 C55 116.1(3) . . ?
C57 C56 C55 119.6(2) . . ?
N3 C42 H42 118.6 . . ?
N3 C42 C41 122.8(2) . . ?
C41 C42 H42 118.6 . . ?
C42 C41 H41 120.7 . . ?
C42 C41 C40 118.5(2) . . ?
C40 C41 H41 120.7 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
O11 C58 C57 124.2(2) . . ?
O11 C58 C59 114.2(2) . . ?
C57 C58 C59 121.6(2) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.5(2) . . ?
C52 C53 H53 119.7 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.7(2) . . ?
C52 C51 H51 120.1 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
N1 C6 H6 118.5 . . ?
N1 C6 C5 123.1(2) . . ?
C5 C6 H6 118.5 . . ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C56 C57 H57 117.7 . . ?
C58 C57 C56 124.6(2) . . ?
C58 C57 H57 117.7 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.3 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
Mn3 Mn2 O5 C30 -15.1(2) . . . . ?
Mn3 Mn2 O8 C48 -50.49(18) . . . . ?
Mn3 O7 C37 C38 -38.91(19) . . . . ?
Mn3 O7 C37 C49 71.73(17) . . . . ?
Mn3 O7 C37 C43 -163.97(12) . . . . ?
Mn3 O1 C1 C2 178.65(13) . . . . ?
Mn3 O1 C1 C13 61.9(2) . . . . ?
Mn3 O1 C1 C7 -62.9(2) . . . . ?
Mn3 O9 C54 C49 2.1(3) . . . . ?
Mn3 O9 C54 C53 -178.14(16) . . . . ?
Mn3 O3 C12 C7 -32.2(3) . . . . ?
Mn3 O3 C12 C11 149.33(19) . . . . ?
Mn3 N3 C38 C37 9.7(2) . . . . ?
Mn3 N3 C38 C39 -160.64(18) . . . . ?
Mn3 N3 C42 C41 159.00(19) . . . . ?
Mn1 O1 C1 C2 -30.1(2) . . . . ?
Mn1 O1 C1 C13 -146.86(13) . . . . ?
Mn1 O1 C1 C7 88.38(17) . . . . ?
Mn1 O4 C19 C25 53.24(17) . . . . ?
Mn1 O4 C19 C20 166.88(13) . . . . ?
Mn1 O4 C19 C31 -69.55(17) . . . . ?
Mn1 O10 C56 C57 3.8(3) . . . . ?
Mn1 O10 C56 C55 -175.57(18) . . . . ?
Mn1 O6 C36 C31 -40.1(3) . . . . ?
Mn1 O6 C36 C35 141.5(2) . . . . ?
Mn1 O11 C58 C57 -10.9(3) . . . . ?
Mn1 O11 C58 C59 168.92(17) . . . . ?
Mn1 N1 C2 C1 -9.0(3) . . . . ?
Mn1 N1 C2 C3 175.94(17) . . . . ?
Mn1 N1 C6 C5 -177.1(2) . . . . ?
Mn2 Mn3 O9 C54 50.42(18) . . . . ?
Mn2 Mn3 O3 C12 -69.1(2) . . . . ?
Mn2 O7 C37 C38 -174.20(12) . . . . ?
Mn2 O7 C37 C49 -63.56(18) . . . . ?
Mn2 O7 C37 C43 60.74(18) . . . . ?
Mn2 O4 C19 C25 -74.47(16) . . . . ?
Mn2 O4 C19 C20 39.16(19) . . . . ?
Mn2 O4 C19 C31 162.73(13) . . . . ?
Mn2 O5 C30 C25 -18.1(3) . . . . ?
Mn2 O5 C30 C29 161.74(16) . . . . ?
Mn2 O8 C48 C43 45.9(3) . . . . ?
Mn2 O8 C48 C47 -133.92(19) . . . . ?
Mn2 N2 C20 C19 -17.8(2) . . . . ?
Mn2 N2 C20 C21 156.2(2) . . . . ?
Mn2 N2 C24 C23 -153.8(2) . . . . ?
O7 Mn3 O9 C54 16.59(18) . . . . ?
O7 Mn2 O5 C30 -90.2(3) . . . . ?
O7 Mn2 O8 C48 -34.45(17) . . . . ?
O7 C37 C38 N3 16.2(2) . . . . ?
O7 C37 C38 C39 -173.6(2) . . . . ?
O7 C37 C49 C54 -45.6(2) . . . . ?
O7 C37 C49 C50 141.45(19) . . . . ?
O7 C37 C43 C48 -57.7(2) . . . . ?
O7 C37 C43 C44 119.1(2) . . . . ?
O1 Mn3 O9 C54 107.3(3) . . . . ?
O1 Mn3 O3 C12 14.78(19) . . . . ?
O1 Mn1 O6 C36 -56.99(19) . . . . ?
O1 C1 C2 N1 25.1(3) . . . . ?
O1 C1 C2 C3 -159.8(2) . . . . ?
O1 C1 C13 C14 -138.8(2) . . . . ?
O1 C1 C13 C18 47.1(3) . . . . ?
O1 C1 C7 C12 45.5(3) . . . . ?
O1 C1 C7 C8 -135.0(2) . . . . ?
O4 Mn1 O6 C36 20.13(18) . . . . ?
O4 Mn2 O5 C30 -5.76(17) . . . . ?
O4 C19 C25 C30 47.3(2) . . . . ?
O4 C19 C25 C26 -134.1(2) . . . . ?
O4 C19 C20 N2 -10.5(3) . . . . ?
O4 C19 C20 C21 175.6(2) . . . . ?
O4 C19 C31 C36 55.0(3) . . . . ?
O4 C19 C31 C32 -122.3(2) . . . . ?
O5 Mn2 O8 C48 127.67(17) . . . . ?
O5 C30 C25 C19 -0.3(3) . . . . ?
O5 C30 C25 C26 -179.0(2) . . . . ?
O5 C30 C29 C28 179.9(2) . . . . ?
O9 Mn3 O3 C12 -151.8(2) . . . . ?
O9 C54 C53 C52 178.5(2) . . . . ?
O8 Mn2 O5 C30 167.57(18) . . . . ?
O8 C48 C43 C37 4.1(3) . . . . ?
O8 C48 C43 C44 -172.9(2) . . . . ?
O8 C48 C47 C46 175.9(3) . . . . ?
O10 Mn1 O6 C36 140.58(19) . . . . ?
O10 C56 C57 C58 4.2(4) . . . . ?
O6 C36 C31 C19 -0.1(3) . . . . ?
O6 C36 C31 C32 177.3(2) . . . . ?
O6 C36 C35 C34 -179.3(3) . . . . ?
O11 C58 C57 C56 -0.8(4) . . . . ?
O3 Mn3 O9 C54 -159.99(18) . . . . ?
O3 C12 C7 C1 0.3(3) . . . . ?
O3 C12 C7 C8 -179.3(2) . . . . ?
O3 C12 C11 C10 178.5(2) . . . . ?
O2 C18 C17 C16 179.8(3) . . . . ?
N3 Mn3 O9 C54 -60.23(18) . . . . ?
N3 Mn3 O3 C12 121.38(19) . . . . ?
N3 C38 C39 C40 -2.0(4) . . . . ?
N3 C42 C41 C40 -1.9(4) . . . . ?
N2 Mn2 O5 C30 71.95(18) . . . . ?
N2 Mn2 O8 C48 -142.92(17) . . . . ?
N2 C20 C21 C22 3.0(4) . . . . ?
N2 C24 C23 C22 1.9(5) . . . . ?
N1 Mn1 O6 C36 -130.45(19) . . . . ?
N1 C2 C3 C4 2.1(4) . . . . ?
N1 C6 C5 C4 0.5(4) . . . . ?
C37 C38 C39 C40 -171.7(2) . . . . ?
C37 C49 C54 O9 8.4(3) . . . . ?
C37 C49 C54 C53 -171.4(2) . . . . ?
C37 C49 C50 C51 172.6(2) . . . . ?
C37 C43 C44 C45 177.8(2) . . . . ?
C38 N3 C42 C41 0.8(3) . . . . ?
C38 C37 C49 C54 69.3(2) . . . . ?
C38 C37 C49 C50 -103.7(2) . . . . ?
C38 C37 C43 C48 -178.53(18) . . . . ?
C38 C37 C43 C44 -1.7(3) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C1 C2 C3 C4 -172.8(2) . . . . ?
C1 C13 C14 C15 -173.1(2) . . . . ?
C1 C13 C18 O2 -6.2(3) . . . . ?
C1 C13 C18 C17 172.8(2) . . . . ?
C1 C7 C8 C9 -178.2(2) . . . . ?
C2 N1 C6 C5 0.8(4) . . . . ?
C2 C1 C13 C14 104.4(2) . . . . ?
C2 C1 C13 C18 -69.7(2) . . . . ?
C2 C1 C7 C12 162.82(19) . . . . ?
C2 C1 C7 C8 -17.7(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
C12 C11 C10 C9 0.4(4) . . . . ?
C30 C25 C26 C27 -1.3(3) . . . . ?
C30 C29 C28 C27 -0.7(4) . . . . ?
C48 C43 C44 C45 -5.4(4) . . . . ?
C48 C47 C46 C45 -0.8(5) . . . . ?
C13 C1 C2 N1 143.38(19) . . . . ?
C13 C1 C2 C3 -41.6(3) . . . . ?
C13 C1 C7 C12 -77.1(2) . . . . ?
C13 C1 C7 C8 102.4(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C13 C18 C17 C16 0.8(4) . . . . ?
C19 C25 C26 C27 -180.0(2) . . . . ?
C19 C20 C21 C22 176.6(3) . . . . ?
C19 C31 C32 C33 -179.3(3) . . . . ?
C49 C37 C38 N3 -98.6(2) . . . . ?
C49 C37 C38 C39 71.6(3) . . . . ?
C49 C37 C43 C48 62.6(3) . . . . ?
C49 C37 C43 C44 -120.6(2) . . . . ?
C49 C54 C53 C52 -1.7(3) . . . . ?
C49 C50 C51 C52 -1.2(4) . . . . ?
C54 C49 C50 C51 -0.3(3) . . . . ?
C25 C30 C29 C28 -0.2(4) . . . . ?
C25 C19 C20 N2 104.3(2) . . . . ?
C25 C19 C20 C21 -69.6(3) . . . . ?
C25 C19 C31 C36 -63.0(3) . . . . ?
C25 C19 C31 C32 119.7(3) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C20 N2 C24 C23 0.0(4) . . . . ?
C20 C19 C25 C30 -68.6(2) . . . . ?
C20 C19 C25 C26 110.0(2) . . . . ?
C20 C19 C31 C36 174.9(2) . . . . ?
C20 C19 C31 C32 -2.4(3) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C43 C37 C38 N3 135.83(19) . . . . ?
C43 C37 C38 C39 -53.9(3) . . . . ?
C43 C37 C49 C54 -164.81(19) . . . . ?
C43 C37 C49 C50 22.3(3) . . . . ?
C43 C48 C47 C46 -3.9(4) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C7 C1 C2 N1 -93.0(2) . . . . ?
C7 C1 C2 C3 82.0(3) . . . . ?
C7 C1 C13 C14 -16.7(3) . . . . ?
C7 C1 C13 C18 169.21(19) . . . . ?
C7 C12 C11 C10 0.0(4) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C36 C31 C32 C33 3.4(4) . . . . ?
C36 C35 C34 C33 0.9(5) . . . . ?
C14 C13 C18 O2 179.5(2) . . . . ?
C14 C13 C18 C17 -1.5(3) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C31 C19 C25 C30 164.46(19) . . . . ?
C31 C19 C25 C26 -16.9(3) . . . . ?
C31 C19 C20 N2 -128.7(2) . . . . ?
C31 C19 C20 C21 57.4(3) . . . . ?
C31 C36 C35 C34 2.3(4) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
C18 C17 C16 C15 0.5(5) . . . . ?
C11 C12 C7 C1 178.7(2) . . . . ?
C11 C12 C7 C8 -0.9(3) . . . . ?
C24 N2 C20 C19 -176.5(2) . . . . ?
C24 N2 C20 C21 -2.5(3) . . . . ?
C24 C23 C22 C21 -1.3(5) . . . . ?
C50 C49 C54 O9 -178.6(2) . . . . ?
C50 C49 C54 C53 1.7(3) . . . . ?
C42 N3 C38 C37 171.60(19) . . . . ?
C42 N3 C38 C39 1.3(3) . . . . ?
C42 C41 C40 C39 1.1(4) . . . . ?
C47 C48 C43 C37 -176.1(2) . . . . ?
C47 C48 C43 C44 6.9(3) . . . . ?
C47 C46 C45 C44 2.4(5) . . . . ?
C53 C52 C51 C50 1.2(4) . . . . ?
C29 C30 C25 C19 179.87(19) . . . . ?
C29 C30 C25 C26 1.2(3) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C51 C52 C53 C54 0.3(4) . . . . ?
C6 N1 C2 C1 173.0(2) . . . . ?
C6 N1 C2 C3 -2.1(3) . . . . ?
C35 C36 C31 C19 178.3(2) . . . . ?
C35 C36 C31 C32 -4.3(4) . . . . ?
C35 C34 C33 C32 -1.9(6) . . . . ?
C59 C58 C57 C56 179.3(2) . . . . ?
C55 C56 C57 C58 -176.4(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 283 electrons were 
found in a volume of 1524Å³ in 1 void per unit cell. 
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 -0.208 -0.398 1524.0 282.9 '4 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_dke1-c1
_database_code_depnum_ccdc_archive 'CCDC 2076073'
loop_
_audit_author_name
_audit_author_address
'Gang Wu'
;Jilin University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H80 K2 Mn6 N6 O26, [+ solvents]'
_chemical_formula_sum            'C110 H80 K2 Mn6 N6 O26'
_chemical_formula_weight         2309.64
_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'
K K 0.2009 0.2494 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.139(3)
_cell_length_b                   22.693(5)
_cell_length_c                   16.025(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.846(7)
_cell_angle_gamma                90
_cell_volume                     5115.1(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42300
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_min         1.561
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.943
_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                6528
_reflns_number_total             9237
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.056
_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)+(0.1684P)²+2.5631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O13(H13A,H13B), O12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C50(H50), C29(H29), C3(H3), C21(H21), C51(H51), C46(H46), C52(H52),
 C32(H32), C33(H33), C11(H11), C35(H35), C14(H14), C10(H10), C44(H44), C4(H4),
 C24(H24), C28(H28), C47(H47), C26(H26), C45(H45), C6(H6), C17(H17), C23(H23),
 C22(H22), C9(H9), C5(H5), C34(H34), C8(H8), C41(H41), C42(H42), C39(H39),
 C16(H16), C15(H15), C27(H27), C40(H40)
;
_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
Mn3 Mn 0.72024(6) 0.32433(4) 0.65331(5) 0.0338(3) Uani 1 1 d . . . . .
Mn2 Mn 0.74893(6) 0.43041(4) 0.52547(5) 0.0331(3) Uani 1 1 d . . . . .
Mn1 Mn 0.57992(6) 0.45184(4) 0.65660(6) 0.0362(3) Uani 1 1 d . . . . .
K1 K 0.50350(14) 0.65049(9) 0.63283(13) 0.0756(6) Uani 1 1 d . . . . .
O1 O 0.5934(2) 0.35408(17) 0.6609(2) 0.0329(8) Uani 1 1 d . . . . .
O7 O 0.7196(3) 0.34715(16) 0.5356(2) 0.0321(8) Uani 1 1 d . . . . .
O4 O 0.7293(3) 0.43954(17) 0.6409(2) 0.0334(8) Uani 1 1 d . . . . .
O11 O 0.4394(3) 0.56622(17) 0.4819(3) 0.0415(10) Uani 1 1 d . . . . .
O8 O 0.8531(3) 0.3107(2) 0.6572(3) 0.0467(11) Uani 1 1 d . . . . .
O5 O 0.7318(3) 0.51075(17) 0.5059(2) 0.0425(10) Uani 1 1 d . . . . .
O9 O 0.7783(3) 0.41884(19) 0.4157(2) 0.0456(11) Uani 1 1 d . . . . .
O2 O 0.7252(3) 0.2949(2) 0.7616(3) 0.0458(10) Uani 1 1 d . . . . .
O6 O 0.6213(3) 0.4962(2) 0.7642(3) 0.0528(11) Uani 1 1 d . . . . .
O10 O 0.5087(3) 0.52971(18) 0.6012(3) 0.0442(10) Uani 1 1 d . . . . .
O3 O 0.4892(3) 0.3012(2) 0.5370(3) 0.0578(12) Uani 1 1 d . . . . .
N1 N 0.4421(4) 0.4174(2) 0.6894(3) 0.0428(12) Uani 1 1 d . . . . .
N2 N 0.8959(3) 0.4458(2) 0.5870(3) 0.0436(12) Uani 1 1 d . . . . .
N3 N 0.6992(4) 0.2378(2) 0.5806(3) 0.0420(12) Uani 1 1 d . . . . .
C20 C 0.8897(4) 0.4797(3) 0.6550(4) 0.0397(14) Uani 1 1 d . . . . .
C30 C 0.7332(4) 0.5538(3) 0.5631(4) 0.0379(13) Uani 1 1 d . . . . .
C54 C 0.7444(4) 0.3761(3) 0.3657(4) 0.0413(14) Uani 1 1 d . . . . .
C55 C 0.4840(4) 0.5288(2) 0.5245(4) 0.0357(13) Uani 1 1 d . . . . .
C12 C 0.6705(4) 0.3124(3) 0.8217(4) 0.0391(14) Uani 1 1 d . . . . .
C53 C 0.7192(5) 0.3901(3) 0.2800(4) 0.0547(17) Uani 1 1 d . . . . .
H53 H 0.726705 0.428291 0.260788 0.066 Uiso 1 1 calc R U . . .
C50 C 0.6926(5) 0.2772(3) 0.3371(4) 0.0534(17) Uani 1 1 d . . . . .
H50 H 0.681136 0.239191 0.355428 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4800(5) 0.2561(3) 0.5940(4) 0.0493(16) Uani 1 1 d . . . . .
C48 C 0.9088(4) 0.3097(3) 0.5928(4) 0.0452(15) Uani 1 1 d . . . . .
C29 C 0.7115(5) 0.6107(3) 0.5304(4) 0.0495(16) Uani 1 1 d . . . . .
H29 H 0.694325 0.616519 0.473371 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7900(4) 0.4846(3) 0.6833(4) 0.0380(13) Uani 1 1 d . . . . .
C36 C 0.7003(5) 0.4842(3) 0.8116(4) 0.0501(16) Uani 1 1 d . . . . .
C3 C 0.3500(5) 0.3349(3) 0.7206(5) 0.0547(18) Uani 1 1 d . . . . .
H3 H 0.345429 0.294516 0.729404 0.066 Uiso 1 1 calc R U . . .
C37 C 0.7673(4) 0.3049(3) 0.4850(4) 0.0370(13) Uani 1 1 d . . . . .
C1 C 0.5301(4) 0.3257(3) 0.7123(3) 0.0349(13) Uani 1 1 d . . . . .
C13 C 0.5045(4) 0.2640(3) 0.6792(4) 0.0408(14) Uani 1 1 d . . . . .
C21 C 0.9657(5) 0.5132(3) 0.6914(4) 0.0528(17) Uani 1 1 d . . . . .
H21 H 0.958435 0.537615 0.736927 0.063 Uiso 1 1 calc R U . . .
C43 C 0.8751(4) 0.3100(3) 0.5094(4) 0.0410(14) Uani 1 1 d . . . . .
C49 C 0.7342(4) 0.3182(3) 0.3939(4) 0.0397(14) Uani 1 1 d . . . . .
C2 C 0.4362(4) 0.3612(3) 0.7057(4) 0.0414(14) Uani 1 1 d . . . . .
C25 C 0.7577(4) 0.5455(3) 0.6510(4) 0.0384(13) Uani 1 1 d . . . . .
C31 C 0.7866(5) 0.4768(3) 0.7775(4) 0.0439(15) Uani 1 1 d . . . . .
C51 C 0.6674(6) 0.2921(4) 0.2522(5) 0.073(2) Uani 1 1 d . . . . .
H51 H 0.639687 0.263822 0.215377 0.088 Uiso 1 1 calc R U . . .
C46 C 1.0691(5) 0.3075(4) 0.5545(5) 0.067(2) Uani 1 1 d . . . . .
H46 H 1.134263 0.306126 0.569764 0.081 Uiso 1 1 calc R U . . .
C52 C 0.6829(6) 0.3459(4) 0.2243(5) 0.063(2) Uani 1 1 d . . . . .
H52 H 0.669536 0.354476 0.167532 0.075 Uiso 1 1 calc R U . . .
C32 C 0.8666(6) 0.4597(3) 0.8324(5) 0.0611(19) Uani 1 1 d . . . . .
H32 H 0.923320 0.451999 0.809656 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5747(4) 0.3273(3) 0.8031(4) 0.0380(13) Uani 1 1 d . . . . .
C33 C 0.8649(7) 0.4538(4) 0.9180(5) 0.076(2) Uani 1 1 d . . . . .
H33 H 0.919100 0.442434 0.952056 0.092 Uiso 1 1 calc R U . . .
C38 C 0.7449(4) 0.2431(3) 0.5124(4) 0.0439(15) Uani 1 1 d . . . . .
C11 C 0.7138(5) 0.3137(3) 0.9046(4) 0.0545(17) Uani 1 1 d . . . . .
H11 H 0.777890 0.304451 0.915715 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7004(6) 0.4787(4) 0.9009(5) 0.065(2) Uani 1 1 d . . . . .
H35 H 0.644136 0.484672 0.925061 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4962(5) 0.2172(3) 0.7323(4) 0.0499(16) Uani 1 1 d . . . . .
H14 H 0.514735 0.221577 0.789274 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6619(6) 0.3287(4) 0.9690(4) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.690630 0.328027 1.023874 0.078 Uiso 1 1 calc R U . . .
C44 C 0.9397(5) 0.3083(3) 0.4480(4) 0.0537(17) Uani 1 1 d . . . . .
H44 H 0.916493 0.307665 0.391604 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2708(5) 0.3718(4) 0.7216(5) 0.072(2) Uani 1 1 d . . . . .
H4 H 0.212555 0.356166 0.732577 0.086 Uiso 1 1 calc R U . . .
C24 C 0.9805(5) 0.4412(3) 0.5568(5) 0.0530(17) Uani 1 1 d . . . . .
H24 H 0.986465 0.416713 0.511157 0.064 Uiso 1 1 calc R U . . .
C28 C 0.7169(5) 0.6584(3) 0.5873(5) 0.0569(18) Uani 1 1 d . . . . .
H28 H 0.701786 0.696018 0.567143 0.068 Uiso 1 1 calc R U . . .
C47 C 1.0084(5) 0.3095(4) 0.6159(5) 0.061(2) Uani 1 1 d . . . . .
H47 H 1.032243 0.310731 0.672139 0.073 Uiso 1 1 calc R U . . .
C26 C 0.7615(5) 0.5943(3) 0.7025(4) 0.0506(16) Uani 1 1 d . . . . .
H26 H 0.776486 0.589419 0.759964 0.061 Uiso 1 1 calc R U . . .
C45 C 1.0352(5) 0.3076(4) 0.4697(5) 0.068(2) Uani 1 1 d . . . . .
H45 H 1.077147 0.307117 0.428644 0.081 Uiso 1 1 calc R U . . .
O13 O 0.5636(6) 0.7640(4) 0.6855(5) 0.126(3) Uani 1 1 d . . . . .
H13A H 0.629414 0.776021 0.670796 0.189 Uiso 1 1 d R U . . .
H13B H 0.525431 0.797729 0.657074 0.189 Uiso 1 1 d R U . . .
C6 C 0.3619(5) 0.4511(3) 0.6875(5) 0.0553(18) Uani 1 1 d . . . . .
H6 H 0.365008 0.490571 0.672261 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4450(6) 0.2023(4) 0.5630(6) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.428648 0.197634 0.505663 0.089 Uiso 1 1 calc R U . . .
C23 C 1.0594(5) 0.4720(4) 0.5920(5) 0.060(2) Uani 1 1 d . . . . .
H23 H 1.117567 0.467496 0.570421 0.073 Uiso 1 1 calc R U . . .
C22 C 1.0517(5) 0.5092(3) 0.6586(5) 0.063(2) Uani 1 1 d . . . . .
H22 H 1.103572 0.531236 0.681094 0.075 Uiso 1 1 calc R U . . .
C9 C 0.5681(6) 0.3446(4) 0.9537(5) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.533862 0.355844 0.997609 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2785(5) 0.4291(4) 0.7071(6) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.226672 0.453856 0.710492 0.081 Uiso 1 1 calc R U . . .
C34 C 0.7819(8) 0.4649(4) 0.9514(5) 0.082(3) Uani 1 1 d . . . . .
H34 H 0.780302 0.463208 1.009246 0.099 Uiso 1 1 calc R U . . .
C8 C 0.5252(5) 0.3436(3) 0.8723(4) 0.0575(18) Uani 1 1 d . . . . .
H8 H 0.461499 0.354150 0.862521 0.069 Uiso 1 1 calc R U . . .
C41 C 0.7066(7) 0.1337(3) 0.5688(6) 0.081(3) Uani 1 1 d . . . . .
H41 H 0.689533 0.096916 0.587897 0.098 Uiso 1 1 calc R U . . .
C42 C 0.6802(6) 0.1840(3) 0.6083(5) 0.061(2) Uani 1 1 d . . . . .
H42 H 0.648075 0.180363 0.655843 0.074 Uiso 1 1 calc R U . . .
C39 C 0.7785(6) 0.1928(3) 0.4734(5) 0.065(2) Uani 1 1 d . . . . .
H39 H 0.814827 0.197007 0.428474 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4344(7) 0.1561(4) 0.6165(6) 0.085(3) Uani 1 1 d . . . . .
H16 H 0.410151 0.120300 0.595512 0.102 Uiso 1 1 calc R U . . .
C15 C 0.4598(6) 0.1627(3) 0.7015(6) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.452961 0.131553 0.738041 0.086 Uiso 1 1 calc R U . . .
C27 C 0.7435(5) 0.6511(3) 0.6705(5) 0.0584(18) Uani 1 1 d . . . . .
H27 H 0.749641 0.683544 0.706048 0.070 Uiso 1 1 calc R U . . .
O12 O 0.5395(8) 0.6029(5) 0.7895(7) 0.178(5) Uani 1 1 d . . . . .
H12A H 0.593141 0.580163 0.794486 0.268 Uiso 1 1 d R U . . .
H12B H 0.493999 0.576560 0.801970 0.268 Uiso 1 1 d R U . . .
C40 C 0.7580(8) 0.1381(4) 0.5013(6) 0.090(3) Uani 1 1 d . . . . .
H40 H 0.778504 0.104511 0.475098 0.108 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
Mn3 Mn2 3.2135(13) . ?
Mn3 O1 1.932(4) . ?
Mn3 O7 1.955(4) . ?
Mn3 O8 1.899(4) . ?
Mn3 O2 1.853(4) . ?
Mn3 N3 2.287(5) . ?
Mn2 O7 1.945(4) . ?
Mn2 O4 1.910(4) . ?
Mn2 O5 1.862(4) . ?
Mn2 O9 1.866(4) . ?
Mn2 N2 2.234(5) . ?
Mn1 O1 2.227(4) . ?
Mn1 O4 2.170(4) . ?
Mn1 O11 2.246(4) 3_666 ?
Mn1 O6 2.030(5) . ?
Mn1 O10 2.178(4) . ?
Mn1 N1 2.212(5) . ?
K1 O11 3.144(5) . ?
K1 O10 2.790(5) . ?
K1 O3 2.945(5) 3_666 ?
K1 C55 3.258(6) . ?
K1 C50 3.299(7) 3_666 ?
K1 C49 3.419(6) 3_666 ?
K1 C51 3.441(8) 3_666 ?
K1 C28 3.181(7) . ?
K1 O13 2.815(8) . ?
K1 C27 3.385(8) . ?
K1 O12 2.733(10) . ?
O1 C1 1.430(6) . ?
O7 C37 1.464(6) . ?
O4 C19 1.458(7) . ?
O11 C55 1.224(7) . ?
O8 C48 1.361(7) . ?
O5 C30 1.339(7) . ?
O9 C54 1.318(7) . ?
O2 C12 1.354(7) . ?
O6 C36 1.314(8) . ?
O10 C55 1.243(7) . ?
O3 C18 1.387(8) . ?
N1 C2 1.306(8) . ?
N1 C6 1.366(8) . ?
N2 C20 1.345(8) . ?
N2 C24 1.339(8) . ?
N3 C38 1.331(8) . ?
N3 C42 1.337(9) . ?
C20 C19 1.528(8) . ?
C20 C21 1.394(9) . ?
C30 C29 1.416(9) . ?
C30 C25 1.429(9) . ?
C54 C53 1.420(9) . ?
C54 C49 1.401(9) . ?
C55 C55 1.614(11) 3_666 ?
C12 C7 1.399(9) . ?
C12 C11 1.405(9) . ?
C53 H53 0.9300 . ?
C53 C52 1.403(10) . ?
C50 H50 0.9300 . ?
C50 C49 1.390(9) . ?
C50 C51 1.413(11) . ?
C18 C13 1.385(9) . ?
C18 C17 1.390(10) . ?
C48 C43 1.372(9) . ?
C48 C47 1.419(9) . ?
C29 H29 0.9300 . ?
C29 C28 1.412(10) . ?
C19 C25 1.529(8) . ?
C19 C31 1.526(8) . ?
C36 C31 1.398(9) . ?
C36 C35 1.436(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.400(9) . ?
C3 C4 1.400(10) . ?
C37 C43 1.539(8) . ?
C37 C49 1.517(8) . ?
C37 C38 1.513(9) . ?
C1 C13 1.528(8) . ?
C1 C2 1.547(8) . ?
C1 C7 1.525(8) . ?
C13 C14 1.372(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(10) . ?
C43 C44 1.409(8) . ?
C25 C26 1.378(9) . ?
C31 C32 1.415(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.327(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.370(10) . ?
C46 C45 1.395(11) . ?
C52 H52 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.382(11) . ?
C7 C8 1.420(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.363(13) . ?
C38 C39 1.407(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.368(10) . ?
C35 H35 0.9300 . ?
C35 C34 1.375(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.409(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.372(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.359(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.326(12) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.359(10) . ?
C47 H47 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.399(10) . ?
C45 H45 0.9300 . ?
O13 H13A 1.0205 . ?
O13 H13B 1.0169 . ?
C6 H6 0.9300 . ?
C6 C5 1.347(10) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(13) . ?
C23 H23 0.9300 . ?
C23 C22 1.374(11) . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.381(10) . ?
C5 H5 0.9300 . ?
C34 H34 0.9300 . ?
C8 H8 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.373(10) . ?
C41 C40 1.367(12) . ?
C42 H42 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.362(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(13) . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
O12 H12A 0.9145 . ?
O12 H12B 0.9147 . ?
C40 H40 0.9300 . ?

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 Mn3 Mn2 87.51(11) . . ?
O1 Mn3 O7 93.15(15) . . ?
O1 Mn3 N3 104.98(18) . . ?
O7 Mn3 Mn2 34.40(11) . . ?
O7 Mn3 N3 75.43(17) . . ?
O8 Mn3 Mn2 87.37(14) . . ?
O8 Mn3 O1 167.62(19) . . ?
O8 Mn3 O7 88.97(17) . . ?
O8 Mn3 N3 87.36(19) . . ?
O2 Mn3 Mn2 150.62(15) . . ?
O2 Mn3 O1 90.78(16) . . ?
O2 Mn3 O7 173.94(17) . . ?
O2 Mn3 O8 88.17(18) . . ?
O2 Mn3 N3 99.10(19) . . ?
N3 Mn3 Mn2 109.67(13) . . ?
O7 Mn2 Mn3 34.61(11) . . ?
O7 Mn2 N2 108.17(18) . . ?
O4 Mn2 Mn3 54.79(12) . . ?
O4 Mn2 O7 88.34(16) . . ?
O4 Mn2 N2 77.08(17) . . ?
O5 Mn2 Mn3 144.90(13) . . ?
O5 Mn2 O7 160.12(18) . . ?
O5 Mn2 O4 91.56(17) . . ?
O5 Mn2 O9 90.98(18) . . ?
O5 Mn2 N2 91.15(19) . . ?
O9 Mn2 Mn3 123.37(14) . . ?
O9 Mn2 O7 90.69(17) . . ?
O9 Mn2 O4 175.12(19) . . ?
O9 Mn2 N2 98.71(19) . . ?
N2 Mn2 Mn3 90.47(14) . . ?
O1 Mn1 O11 81.39(14) . 3_666 ?
O4 Mn1 O1 78.13(14) . . ?
O4 Mn1 O11 83.33(14) . 3_666 ?
O4 Mn1 O10 118.16(16) . . ?
O4 Mn1 N1 150.85(18) . . ?
O6 Mn1 O1 116.81(17) . . ?
O6 Mn1 O4 87.87(16) . . ?
O6 Mn1 O11 157.69(18) . 3_666 ?
O6 Mn1 O10 91.44(18) . . ?
O6 Mn1 N1 99.09(19) . . ?
O10 Mn1 O1 148.82(15) . . ?
O10 Mn1 O11 74.97(15) . 3_666 ?
O10 Mn1 N1 90.10(18) . . ?
N1 Mn1 O1 73.45(16) . . ?
N1 Mn1 O11 98.55(17) . 3_666 ?
O11 K1 C55 21.95(12) . . ?
O11 K1 C50 103.54(15) . 3_666 ?
O11 K1 C49 80.04(13) . 3_666 ?
O11 K1 C51 118.64(16) . 3_666 ?
O11 K1 C28 93.65(16) . . ?
O11 K1 C27 110.17(15) . . ?
O10 K1 O11 43.41(11) . . ?
O10 K1 O3 101.19(15) . 3_666 ?
O10 K1 C55 22.02(13) . . ?
O10 K1 C50 123.60(17) . 3_666 ?
O10 K1 C49 103.01(15) . 3_666 ?
O10 K1 C51 120.16(19) . 3_666 ?
O10 K1 C28 88.30(15) . . ?
O10 K1 O13 160.2(2) . . ?
O10 K1 C27 89.51(15) . . ?
O3 K1 O11 63.26(13) 3_666 . ?
O3 K1 C55 80.36(15) 3_666 . ?
O3 K1 C50 93.35(17) 3_666 3_666 ?
O3 K1 C49 86.16(15) 3_666 3_666 ?
O3 K1 C51 116.5(2) 3_666 3_666 ?
O3 K1 C28 69.14(18) 3_666 . ?
O3 K1 C27 92.00(17) 3_666 . ?
C55 K1 C50 118.19(17) . 3_666 ?
C55 K1 C49 94.60(15) . 3_666 ?
C55 K1 C51 125.47(19) . 3_666 ?
C55 K1 C27 97.31(16) . . ?
C50 K1 C49 23.80(15) 3_666 3_666 ?
C50 K1 C51 24.09(19) 3_666 3_666 ?
C50 K1 C27 144.49(18) 3_666 . ?
C49 K1 C51 41.73(16) 3_666 3_666 ?
C28 K1 C55 87.50(16) . . ?
C28 K1 C50 146.76(19) . 3_666 ?
C28 K1 C49 154.53(19) . 3_666 ?
C28 K1 C51 146.7(2) . 3_666 ?
C28 K1 C27 23.63(18) . . ?
O13 K1 O11 147.4(2) . . ?
O13 K1 O3 84.2(2) . 3_666 ?
O13 K1 C55 160.4(2) . . ?
O13 K1 C50 74.5(2) . 3_666 ?
O13 K1 C49 96.3(2) . 3_666 ?
O13 K1 C51 72.5(2) . 3_666 ?
O13 K1 C28 75.7(2) . . ?
O13 K1 C27 71.1(2) . . ?
C27 K1 C49 167.47(17) . 3_666 ?
C27 K1 C51 130.44(19) . 3_666 ?
O12 K1 O11 118.6(3) . . ?
O12 K1 O10 76.9(3) . . ?
O12 K1 O3 167.2(3) . 3_666 ?
O12 K1 C55 98.8(3) . . ?
O12 K1 C50 98.2(2) . 3_666 ?
O12 K1 C49 106.6(3) . 3_666 ?
O12 K1 C51 74.5(3) . 3_666 ?
O12 K1 C28 98.1(3) . . ?
O12 K1 O13 93.6(3) . . ?
O12 K1 C27 75.4(3) . . ?
Mn3 O1 Mn1 115.03(17) . . ?
C1 O1 Mn3 121.2(3) . . ?
C1 O1 Mn1 114.2(3) . . ?
Mn2 O7 Mn3 110.98(18) . . ?
C37 O7 Mn3 113.8(3) . . ?
C37 O7 Mn2 118.4(3) . . ?
Mn2 O4 Mn1 111.45(17) . . ?
C19 O4 Mn2 113.0(3) . . ?
C19 O4 Mn1 112.9(3) . . ?
Mn1 O11 K1 150.20(17) 3_666 . ?
C55 O11 Mn1 115.4(4) . 3_666 ?
C55 O11 K1 84.3(3) . . ?
C48 O8 Mn3 128.7(4) . . ?
C30 O5 Mn2 127.4(4) . . ?
C54 O9 Mn2 125.1(4) . . ?
C12 O2 Mn3 126.2(4) . . ?
C36 O6 Mn1 122.9(4) . . ?
Mn1 O10 K1 137.99(19) . . ?
C55 O10 Mn1 117.5(4) . . ?
C55 O10 K1 100.7(3) . . ?
C18 O3 K1 153.9(4) . 3_666 ?
C2 N1 Mn1 117.9(4) . . ?
C2 N1 C6 118.8(5) . . ?
C6 N1 Mn1 123.1(5) . . ?
C20 N2 Mn2 108.2(4) . . ?
C24 N2 Mn2 130.8(5) . . ?
C24 N2 C20 118.1(6) . . ?
C38 N3 Mn3 107.0(4) . . ?
C38 N3 C42 119.0(6) . . ?
C42 N3 Mn3 129.5(5) . . ?
N2 C20 C19 114.8(5) . . ?
N2 C20 C21 122.7(6) . . ?
C21 C20 C19 122.1(6) . . ?
O5 C30 C29 115.1(6) . . ?
O5 C30 C25 124.3(5) . . ?
C29 C30 C25 120.5(6) . . ?
O9 C54 C53 117.6(6) . . ?
O9 C54 C49 122.5(5) . . ?
C49 C54 C53 119.9(6) . . ?
O11 C55 K1 73.8(3) . . ?
O11 C55 O10 128.1(5) . . ?
O11 C55 C55 116.4(6) . 3_666 ?
O10 C55 K1 57.3(3) . . ?
O10 C55 C55 115.5(6) . 3_666 ?
C55 C55 K1 158.9(5) 3_666 . ?
O2 C12 C7 122.0(5) . . ?
O2 C12 C11 117.0(6) . . ?
C7 C12 C11 121.0(6) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 C54 119.7(7) . . ?
C52 C53 H53 120.2 . . ?
K1 C50 H50 103.8 3_666 . ?
C49 C50 K1 82.9(4) . 3_666 ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.3(7) . . ?
C51 C50 K1 83.6(5) . 3_666 ?
C51 C50 H50 119.4 . . ?
O3 C18 C17 117.7(6) . . ?
C13 C18 O3 121.6(6) . . ?
C13 C18 C17 120.7(7) . . ?
O8 C48 C43 124.6(6) . . ?
O8 C48 C47 115.9(6) . . ?
C43 C48 C47 119.4(6) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 C30 117.6(6) . . ?
C28 C29 H29 121.2 . . ?
O4 C19 C20 109.1(4) . . ?
O4 C19 C25 109.6(5) . . ?
O4 C19 C31 107.6(4) . . ?
C20 C19 C25 102.6(5) . . ?
C31 C19 C20 114.1(5) . . ?
C31 C19 C25 113.7(5) . . ?
O6 C36 C31 121.6(6) . . ?
O6 C36 C35 120.6(6) . . ?
C31 C36 C35 117.8(7) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C4 C3 C2 117.2(7) . . ?
O7 C37 C43 108.1(4) . . ?
O7 C37 C49 106.7(4) . . ?
O7 C37 C38 108.9(4) . . ?
C49 C37 C43 115.5(5) . . ?
C38 C37 C43 103.2(5) . . ?
C38 C37 C49 114.2(5) . . ?
O1 C1 C13 110.6(4) . . ?
O1 C1 C2 108.0(4) . . ?
O1 C1 C7 108.5(5) . . ?
C13 C1 C2 106.4(5) . . ?
C7 C1 C13 114.4(5) . . ?
C7 C1 C2 108.8(5) . . ?
C18 C13 C1 119.1(6) . . ?
C14 C13 C18 118.9(6) . . ?
C14 C13 C1 121.7(6) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.5(7) . . ?
C22 C21 H21 120.7 . . ?
C48 C43 C37 119.0(5) . . ?
C48 C43 C44 119.6(6) . . ?
C44 C43 C37 121.0(6) . . ?
C54 C49 K1 84.1(3) . 3_666 ?
C54 C49 C37 117.8(5) . . ?
C50 C49 K1 73.3(4) . 3_666 ?
C50 C49 C54 117.8(6) . . ?
C50 C49 C37 124.4(6) . . ?
C37 C49 K1 111.5(3) . 3_666 ?
N1 C2 C3 121.7(6) . . ?
N1 C2 C1 116.8(5) . . ?
C3 C2 C1 121.5(6) . . ?
C30 C25 C19 119.1(5) . . ?
C26 C25 C30 118.4(6) . . ?
C26 C25 C19 122.1(6) . . ?
C36 C31 C19 119.3(6) . . ?
C36 C31 C32 117.7(6) . . ?
C32 C31 C19 123.0(6) . . ?
K1 C51 H51 109.1 3_666 . ?
C50 C51 K1 72.3(4) . 3_666 ?
C50 C51 H51 119.6 . . ?
C52 C51 K1 88.9(5) . 3_666 ?
C52 C51 C50 120.7(7) . . ?
C52 C51 H51 119.6 . . ?
C47 C46 H46 119.3 . . ?
C47 C46 C45 121.4(7) . . ?
C45 C46 H46 119.3 . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.3(7) . . ?
C51 C52 H52 119.8 . . ?
C31 C32 H32 118.3 . . ?
C33 C32 C31 123.4(8) . . ?
C33 C32 H32 118.3 . . ?
C12 C7 C1 119.7(5) . . ?
C12 C7 C8 116.1(6) . . ?
C8 C7 C1 124.2(6) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(8) . . ?
C34 C33 H33 120.8 . . ?
N3 C38 C37 117.1(5) . . ?
N3 C38 C39 120.4(6) . . ?
C39 C38 C37 122.1(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C36 C35 H35 119.2 . . ?
C34 C35 C36 121.5(8) . . ?
C34 C35 H35 119.2 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(7) . . ?
C15 C14 H14 119.6 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(7) . . ?
C9 C10 H10 119.6 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(7) . . ?
C45 C44 H44 119.4 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
N2 C24 H24 119.1 . . ?
N2 C24 C23 121.7(7) . . ?
C23 C24 H24 119.1 . . ?
K1 C28 H28 86.6 . . ?
C29 C28 K1 96.6(4) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 K1 86.7(5) . . ?
C27 C28 C29 122.1(7) . . ?
C27 C28 H28 118.9 . . ?
C48 C47 H47 120.3 . . ?
C46 C47 C48 119.3(7) . . ?
C46 C47 H47 120.3 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.7(7) . . ?
C27 C26 H26 119.2 . . ?
C46 C45 H45 120.6 . . ?
C44 C45 C46 118.9(7) . . ?
C44 C45 H45 120.6 . . ?
K1 O13 H13A 115.4 . . ?
K1 O13 H13B 115.1 . . ?
H13A O13 H13B 98.6 . . ?
N1 C6 H6 119.0 . . ?
C5 C6 N1 122.1(7) . . ?
C5 C6 H6 119.0 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(8) . . ?
C16 C17 H17 119.8 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 120.0 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(7) . . ?
C23 C22 H22 120.6 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.2(7) . . ?
C8 C9 H9 120.4 . . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C33 C34 C35 121.0(8) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.6(7) . . ?
C9 C8 H8 118.7 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(8) . . ?
N3 C42 C41 122.2(8) . . ?
N3 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(7) . . ?
C40 C39 H39 120.0 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.9(8) . . ?
C15 C16 H16 120.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(7) . . ?
C16 C15 H15 120.3 . . ?
K1 C27 H27 98.2 . . ?
C28 C27 K1 69.7(4) . . ?
C28 C27 C26 119.6(6) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 K1 101.8(4) . . ?
C26 C27 H27 120.2 . . ?
K1 O12 H12A 112.2 . . ?
K1 O12 H12B 112.9 . . ?
H12A O12 H12B 102.0 . . ?
C41 C40 H40 120.9 . . ?
C39 C40 C41 118.3(7) . . ?
C39 C40 H40 120.9 . . ?

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
Mn3 Mn2 O5 C30 30.8(6) . . . . ?
Mn3 Mn2 O9 C54 37.5(6) . . . . ?
Mn3 O1 C1 C13 -65.1(5) . . . . ?
Mn3 O1 C1 C2 178.8(3) . . . . ?
Mn3 O1 C1 C7 61.0(5) . . . . ?
Mn3 O7 C37 C43 -72.7(5) . . . . ?
Mn3 O7 C37 C49 162.4(3) . . . . ?
Mn3 O7 C37 C38 38.7(5) . . . . ?
Mn3 O8 C48 C43 -10.1(10) . . . . ?
Mn3 O8 C48 C47 168.5(5) . . . . ?
Mn3 O2 C12 C7 37.6(8) . . . . ?
Mn3 O2 C12 C11 -143.8(5) . . . . ?
Mn3 N3 C38 C37 -19.7(6) . . . . ?
Mn3 N3 C38 C39 154.1(6) . . . . ?
Mn3 N3 C42 C41 -152.8(7) . . . . ?
Mn2 Mn3 O8 C48 -43.9(5) . . . . ?
Mn2 Mn3 O2 C12 65.8(6) . . . . ?
Mn2 O7 C37 C43 60.4(5) . . . . ?
Mn2 O7 C37 C49 -64.5(5) . . . . ?
Mn2 O7 C37 C38 171.8(4) . . . . ?
Mn2 O4 C19 C20 -41.3(5) . . . . ?
Mn2 O4 C19 C25 70.3(5) . . . . ?
Mn2 O4 C19 C31 -165.6(4) . . . . ?
Mn2 O5 C30 C29 -175.9(4) . . . . ?
Mn2 O5 C30 C25 6.3(8) . . . . ?
Mn2 O9 C54 C53 140.0(5) . . . . ?
Mn2 O9 C54 C49 -40.9(8) . . . . ?
Mn2 N2 C20 C19 14.7(6) . . . . ?
Mn2 N2 C20 C21 -158.4(5) . . . . ?
Mn2 N2 C24 C23 156.0(6) . . . . ?
Mn1 O1 C1 C13 150.3(4) . . . . ?
Mn1 O1 C1 C2 34.2(5) . . . . ?
Mn1 O1 C1 C7 -83.5(4) . . . . ?
Mn1 O4 C19 C20 -169.0(3) . . . . ?
Mn1 O4 C19 C25 -57.4(5) . . . . ?
Mn1 O4 C19 C31 66.8(5) . . . . ?
Mn1 O11 C55 K1 156.6(3) 3_666 . . . ?
Mn1 O11 C55 O10 175.8(5) 3_666 . . . ?
Mn1 O11 C55 C55 -3.5(8) 3_666 . . 3_666 ?
Mn1 O6 C36 C31 46.9(8) . . . . ?
Mn1 O6 C36 C35 -133.6(5) . . . . ?
Mn1 O10 C55 K1 -161.9(4) . . . . ?
Mn1 O10 C55 O11 176.1(5) . . . . ?
Mn1 O10 C55 C55 -4.6(8) . . . 3_666 ?
Mn1 N1 C2 C3 -175.0(5) . . . . ?
Mn1 N1 C2 C1 8.1(7) . . . . ?
Mn1 N1 C6 C5 179.5(6) . . . . ?
K1 O11 C55 O10 19.1(6) . . . . ?
K1 O11 C55 C55 -160.1(6) . . . 3_666 ?
K1 O10 C55 O11 -21.9(7) . . . . ?
K1 O10 C55 C55 157.3(5) . . . 3_666 ?
K1 O3 C18 C13 165.9(6) 3_666 . . . ?
K1 O3 C18 C17 -14.1(13) 3_666 . . . ?
K1 C50 C49 C54 -73.8(5) 3_666 . . . ?
K1 C50 C49 C37 104.9(5) 3_666 . . . ?
K1 C50 C51 C52 77.7(8) 3_666 . . . ?
K1 C51 C52 C53 64.7(7) 3_666 . . . ?
K1 C28 C27 C26 92.3(7) . . . . ?
O1 Mn3 O8 C48 -109.5(9) . . . . ?
O1 Mn3 O2 C12 -20.5(5) . . . . ?
O1 C1 C13 C18 -45.6(7) . . . . ?
O1 C1 C13 C14 141.0(6) . . . . ?
O1 C1 C2 N1 -27.9(7) . . . . ?
O1 C1 C2 C3 155.2(6) . . . . ?
O1 C1 C7 C12 -45.7(7) . . . . ?
O1 C1 C7 C8 133.6(6) . . . . ?
O7 Mn3 O8 C48 -9.5(5) . . . . ?
O7 Mn2 O5 C30 104.9(6) . . . . ?
O7 Mn2 O9 C54 25.4(5) . . . . ?
O7 C37 C43 C48 48.5(7) . . . . ?
O7 C37 C43 C44 -138.8(6) . . . . ?
O7 C37 C49 K1 -40.8(5) . . . 3_666 ?
O7 C37 C49 C54 53.9(6) . . . . ?
O7 C37 C49 C50 -124.8(6) . . . . ?
O7 C37 C38 N3 -8.2(7) . . . . ?
O7 C37 C38 C39 178.1(6) . . . . ?
O4 Mn2 O5 C30 15.4(5) . . . . ?
O4 C19 C25 C30 -42.9(7) . . . . ?
O4 C19 C25 C26 144.5(6) . . . . ?
O4 C19 C31 C36 -63.0(7) . . . . ?
O4 C19 C31 C32 114.2(6) . . . . ?
O8 Mn3 O2 C12 147.1(5) . . . . ?
O8 C48 C43 C37 -6.6(10) . . . . ?
O8 C48 C43 C44 -179.4(6) . . . . ?
O8 C48 C47 C46 179.0(7) . . . . ?
O5 Mn2 O9 C54 -134.8(5) . . . . ?
O5 C30 C29 C28 -176.7(5) . . . . ?
O5 C30 C25 C19 3.5(8) . . . . ?
O5 C30 C25 C26 176.4(5) . . . . ?
O9 Mn2 O5 C30 -160.4(5) . . . . ?
O9 C54 C53 C52 180.0(6) . . . . ?
O9 C54 C49 K1 108.8(5) . . . 3_666 ?
O9 C54 C49 C50 176.3(6) . . . . ?
O9 C54 C49 C37 -2.4(8) . . . . ?
O2 Mn3 O8 C48 165.2(6) . . . . ?
O2 C12 C7 C1 -1.8(8) . . . . ?
O2 C12 C7 C8 178.7(6) . . . . ?
O2 C12 C11 C10 -177.4(6) . . . . ?
O6 C36 C31 C19 1.9(9) . . . . ?
O6 C36 C31 C32 -175.4(6) . . . . ?
O6 C36 C35 C34 178.6(7) . . . . ?
O3 C18 C13 C1 8.1(9) . . . . ?
O3 C18 C13 C14 -178.3(6) . . . . ?
O3 C18 C17 C16 179.9(8) . . . . ?
N1 C6 C5 C4 -6.1(13) . . . . ?
N2 Mn2 O5 C30 -61.7(5) . . . . ?
N2 Mn2 O9 C54 133.9(5) . . . . ?
N2 C20 C19 O4 13.6(7) . . . . ?
N2 C20 C19 C25 -102.6(6) . . . . ?
N2 C20 C19 C31 134.0(6) . . . . ?
N2 C20 C21 C22 -3.0(10) . . . . ?
N2 C24 C23 C22 -1.1(12) . . . . ?
N3 Mn3 O8 C48 66.0(5) . . . . ?
N3 Mn3 O2 C12 -125.8(5) . . . . ?
N3 C38 C39 C40 5.2(12) . . . . ?
C20 N2 C24 C23 -2.5(10) . . . . ?
C20 C19 C25 C30 72.9(6) . . . . ?
C20 C19 C25 C26 -99.7(6) . . . . ?
C20 C19 C31 C36 175.8(5) . . . . ?
C20 C19 C31 C32 -7.0(8) . . . . ?
C20 C21 C22 C23 -0.7(11) . . . . ?
C30 C29 C28 K1 -89.0(6) . . . . ?
C30 C29 C28 C27 1.2(10) . . . . ?
C30 C25 C26 C27 -0.9(10) . . . . ?
C54 C53 C52 C51 3.5(12) . . . . ?
C12 C7 C8 C9 -0.5(10) . . . . ?
C12 C11 C10 C9 -2.4(12) . . . . ?
C53 C54 C49 K1 -72.2(5) . . . 3_666 ?
C53 C54 C49 C50 -4.6(9) . . . . ?
C53 C54 C49 C37 176.6(5) . . . . ?
C50 C51 C52 C53 -3.9(13) . . . . ?
C18 C13 C14 C15 -2.4(10) . . . . ?
C18 C17 C16 C15 -0.9(15) . . . . ?
C48 C43 C44 C45 -1.4(11) . . . . ?
C29 C30 C25 C19 -174.2(5) . . . . ?
C29 C30 C25 C26 -1.3(9) . . . . ?
C29 C28 C27 K1 -95.7(7) . . . . ?
C29 C28 C27 C26 -3.4(11) . . . . ?
C19 C20 C21 C22 -175.6(6) . . . . ?
C19 C25 C26 C27 171.7(6) . . . . ?
C19 C31 C32 C33 178.4(7) . . . . ?
C36 C31 C32 C33 -4.3(11) . . . . ?
C36 C35 C34 C33 -2.5(13) . . . . ?
C3 C4 C5 C6 3.1(14) . . . . ?
C37 C43 C44 C45 -174.1(7) . . . . ?
C37 C38 C39 C40 178.7(8) . . . . ?
C1 C13 C14 C15 171.0(6) . . . . ?
C1 C7 C8 C9 -179.9(7) . . . . ?
C13 C18 C17 C16 -0.1(13) . . . . ?
C13 C1 C2 N1 -146.7(5) . . . . ?
C13 C1 C2 C3 36.4(8) . . . . ?
C13 C1 C7 C12 78.2(7) . . . . ?
C13 C1 C7 C8 -102.4(7) . . . . ?
C13 C14 C15 C16 1.5(12) . . . . ?
C21 C20 C19 O4 -173.2(6) . . . . ?
C21 C20 C19 C25 70.6(7) . . . . ?
C21 C20 C19 C31 -52.8(8) . . . . ?
C43 C48 C47 C46 -2.4(11) . . . . ?
C43 C37 C49 K1 -161.0(4) . . . 3_666 ?
C43 C37 C49 C54 -66.3(7) . . . . ?
C43 C37 C49 C50 115.1(7) . . . . ?
C43 C37 C38 N3 106.4(6) . . . . ?
C43 C37 C38 C39 -67.3(8) . . . . ?
C43 C44 C45 C46 1.1(12) . . . . ?
C49 C54 C53 C52 0.9(10) . . . . ?
C49 C50 C51 K1 -77.7(6) . . . 3_666 ?
C49 C50 C51 C52 0.0(12) . . . . ?
C49 C37 C43 C48 167.9(6) . . . . ?
C49 C37 C43 C44 -19.4(8) . . . . ?
C49 C37 C38 N3 -127.4(6) . . . . ?
C49 C37 C38 C39 58.9(8) . . . . ?
C2 N1 C6 C5 4.2(11) . . . . ?
C2 C3 C4 C5 1.4(12) . . . . ?
C2 C1 C13 C18 71.5(7) . . . . ?
C2 C1 C13 C14 -102.0(7) . . . . ?
C2 C1 C7 C12 -163.0(5) . . . . ?
C2 C1 C7 C8 16.4(8) . . . . ?
C25 C30 C29 C28 1.2(9) . . . . ?
C25 C19 C31 C36 58.7(7) . . . . ?
C25 C19 C31 C32 -124.2(7) . . . . ?
C25 C26 C27 K1 76.5(7) . . . . ?
C25 C26 C27 C28 3.3(11) . . . . ?
C31 C19 C25 C30 -163.4(5) . . . . ?
C31 C19 C25 C26 23.9(8) . . . . ?
C31 C36 C35 C34 -1.9(11) . . . . ?
C31 C32 C33 C34 0.0(13) . . . . ?
C51 C50 C49 K1 78.1(7) . . . 3_666 ?
C51 C50 C49 C54 4.3(10) . . . . ?
C51 C50 C49 C37 -177.0(6) . . . . ?
C32 C33 C34 C35 3.4(14) . . . . ?
C7 C12 C11 C10 1.2(10) . . . . ?
C7 C1 C13 C18 -168.3(5) . . . . ?
C7 C1 C13 C14 18.2(8) . . . . ?
C7 C1 C2 N1 89.7(6) . . . . ?
C7 C1 C2 C3 -87.3(7) . . . . ?
C38 N3 C42 C41 0.3(12) . . . . ?
C38 C37 C43 C48 -66.8(7) . . . . ?
C38 C37 C43 C44 106.0(7) . . . . ?
C38 C37 C49 K1 79.5(5) . . . 3_666 ?
C38 C37 C49 C54 174.3(5) . . . . ?
C38 C37 C49 C50 -4.4(8) . . . . ?
C38 C39 C40 C41 -1.7(15) . . . . ?
C11 C12 C7 C1 179.6(6) . . . . ?
C11 C12 C7 C8 0.2(9) . . . . ?
C11 C10 C9 C8 2.0(13) . . . . ?
C35 C36 C31 C19 -177.6(6) . . . . ?
C35 C36 C31 C32 5.1(9) . . . . ?
C10 C9 C8 C7 -0.5(12) . . . . ?
C4 C3 C2 N1 -3.3(11) . . . . ?
C4 C3 C2 C1 173.5(6) . . . . ?
C24 N2 C20 C19 177.7(6) . . . . ?
C24 N2 C20 C21 4.5(10) . . . . ?
C24 C23 C22 C21 2.6(12) . . . . ?
C47 C48 C43 C37 174.9(6) . . . . ?
C47 C48 C43 C44 2.1(10) . . . . ?
C47 C46 C45 C44 -1.4(13) . . . . ?
C45 C46 C47 C48 2.1(13) . . . . ?
C6 N1 C2 C3 0.5(10) . . . . ?
C6 N1 C2 C1 -176.4(6) . . . . ?
C17 C18 C13 C1 -171.9(7) . . . . ?
C17 C18 C13 C14 1.8(10) . . . . ?
C17 C16 C15 C14 0.2(14) . . . . ?
C42 N3 C38 C37 -178.2(6) . . . . ?
C42 N3 C38 C39 -4.4(10) . . . . ?
C42 C41 C40 C39 -2.4(16) . . . . ?
C40 C41 C42 N3 3.3(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 265.6 130.1 '1 ?'
2 0.500 0.500 1.000 265.6 130.1 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_dke1-c3
_database_code_depnum_ccdc_archive 'CCDC 2076075'
loop_
_audit_author_name
_audit_author_address
'Gang Wu'
;Jilin University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H41 Mn3 N4 O10, [+ solvents]'
_chemical_formula_sum            'C46 H41 Mn3 N4 O10'
_chemical_formula_weight         974.65
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.833(2)
_cell_length_b                   37.692(8)
_cell_length_c                   11.684(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.393(7)
_cell_angle_gamma                90
_cell_volume                     4769.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5884
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            53128
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         2.381
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                5765
_reflns_number_total             8461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.050
_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)+(0.0917P)²+3.0676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1717
_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
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C33(H33), C3(H3), C23(H23), C30(H30), C32(H32), C14(H14),
 C31(H31), C6(H6), C44(H44), C15(H15), C22(H22), C8(H8), C5(H5), C39(H39),
 C4(H4), C20(H20), C24(H24), C11(H11), C21(H21), C9(H9), C10(H10), C26(H26),
 C28(H28), C27(H27)
2.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C41(H41A,H41B,H41C), C37(H37A,H37B,
 H37C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn3 Mn 0.68624(6) 0.66957(2) 0.34591(6) 0.0260(2) Uani 1 1 d . . . . .
Mn1 Mn 0.48037(6) 0.63815(2) 0.19177(6) 0.0307(2) Uani 1 1 d . . . . .
Mn2 Mn 0.67536(6) 0.58877(2) 0.37384(7) 0.0327(2) Uani 1 1 d . . . . .
O1 O 0.5501(3) 0.63933(7) 0.3828(2) 0.0260(7) Uani 1 1 d . . . . .
O3 O 0.6926(3) 0.63214(7) 0.2350(3) 0.0258(7) Uani 1 1 d . . . . .
O10 O 0.5549(3) 0.69085(8) 0.2107(3) 0.0338(8) Uani 1 1 d . . . . .
O2 O 0.6503(3) 0.70183(8) 0.4604(3) 0.0367(8) Uani 1 1 d . . . . .
O4 O 0.8276(3) 0.69139(8) 0.2923(3) 0.0368(8) Uani 1 1 d . . . . .
O6 O 0.7849(3) 0.62788(8) 0.4657(3) 0.0374(8) Uani 1 1 d . . . . .
O9 O 0.3755(3) 0.66387(10) 0.0552(3) 0.0506(10) Uani 1 1 d . . . . .
O7 O 0.5739(3) 0.55347(9) 0.2680(3) 0.0502(10) Uani 1 1 d . . . . .
O8 O 0.4122(3) 0.58557(9) 0.2094(3) 0.0460(9) Uani 1 1 d . . . . .
N1 N 0.3262(3) 0.66093(10) 0.3158(3) 0.0331(9) Uani 1 1 d . . . . .
O5 O 0.7628(3) 0.55277(9) 0.4906(3) 0.0477(9) Uani 1 1 d . . . . .
N3 N 0.5885(4) 0.61209(10) 0.0440(3) 0.0350(10) Uani 1 1 d . . . . .
N2 N 0.5048(4) 0.58187(10) 0.4989(4) 0.0404(10) Uani 1 1 d . . . . .
N4 N 0.8643(4) 0.58242(10) 0.2664(4) 0.0390(10) Uani 1 1 d . . . . .
C2 C 0.3584(4) 0.66640(11) 0.4250(4) 0.0289(11) Uani 1 1 d . . . . .
C1 C 0.4674(4) 0.64442(11) 0.4713(4) 0.0272(10) Uani 1 1 d . . . . .
C17 C 0.6114(4) 0.69087(11) 0.5621(4) 0.0294(11) Uani 1 1 d . . . . .
C12 C 0.5285(4) 0.66233(12) 0.5759(4) 0.0306(11) Uani 1 1 d . . . . .
C13 C 0.4975(5) 0.65310(14) 0.6867(4) 0.0423(13) Uani 1 1 d . . . . .
H13 H 0.445085 0.633951 0.697939 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4197(4) 0.60719(12) 0.5036(4) 0.0325(11) Uani 1 1 d . . . . .
C16 C 0.6525(5) 0.70941(13) 0.6591(4) 0.0393(12) Uani 1 1 d . . . . .
H16 H 0.704443 0.728800 0.649998 0.047 Uiso 1 1 calc R U . . .
C34 C 0.8476(4) 0.69316(12) 0.1796(4) 0.0308(11) Uani 1 1 d . . . . .
C18 C 0.7776(4) 0.62929(11) 0.1470(4) 0.0278(10) Uani 1 1 d . . . . .
C43 C 0.5210(4) 0.72042(12) 0.1685(4) 0.0335(11) Uani 1 1 d . . . . .
C33 C 0.9017(4) 0.72397(12) 0.1371(5) 0.0369(12) Uani 1 1 d . . . . .
H33 H 0.920658 0.742484 0.187067 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2940(4) 0.68980(13) 0.4930(5) 0.0404(12) Uani 1 1 d . . . . .
H3 H 0.318534 0.693770 0.568796 0.048 Uiso 1 1 calc R U . . .
C29 C 0.8190(4) 0.66543(11) 0.1021(4) 0.0288(11) Uani 1 1 d . . . . .
C19 C 0.7102(4) 0.60818(11) 0.0506(4) 0.0315(11) Uani 1 1 d . . . . .
C23 C 0.5255(5) 0.59585(14) -0.0403(5) 0.0455(14) Uani 1 1 d . . . . .
H23 H 0.440362 0.598881 -0.045301 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8415(5) 0.67070(13) -0.0129(4) 0.0398(12) Uani 1 1 d . . . . .
H30 H 0.819051 0.653032 -0.064957 0.048 Uiso 1 1 calc R U . . .
C45 C 0.3675(5) 0.69670(16) 0.0306(5) 0.0480(15) Uani 1 1 d . . . . .
C35 C 0.4672(5) 0.55702(13) 0.2241(5) 0.0393(12) Uani 1 1 d . . . . .
C32 C 0.9276(5) 0.72757(13) 0.0224(5) 0.0431(13) Uani 1 1 d . . . . .
H32 H 0.966600 0.747950 -0.003365 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5428(6) 0.67168(16) 0.7805(5) 0.0527(15) Uani 1 1 d . . . . .
H14 H 0.521160 0.664829 0.853840 0.063 Uiso 1 1 calc R U . . .
C31 C 0.8961(5) 0.70130(15) -0.0531(5) 0.0490(14) Uani 1 1 d . . . . .
H31 H 0.911238 0.703914 -0.130647 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2257(4) 0.67773(14) 0.2728(5) 0.0438(13) Uani 1 1 d . . . . .
H6 H 0.202753 0.673599 0.196728 0.053 Uiso 1 1 calc R U . . .
C44 C 0.4346(5) 0.72405(15) 0.0822(5) 0.0478(14) Uani 1 1 d . . . . .
H44 H 0.419336 0.746913 0.055450 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8905(4) 0.60819(12) 0.1925(4) 0.0315(11) Uani 1 1 d . . . . .
C15 C 0.6193(5) 0.70013(14) 0.7661(5) 0.0480(14) Uani 1 1 d . . . . .
H15 H 0.648277 0.712978 0.829178 0.058 Uiso 1 1 calc R U . . .
C42 C 0.5830(5) 0.75272(13) 0.2195(5) 0.0489(14) Uani 1 1 d . . . . .
H42A H 0.579970 0.751606 0.301443 0.073 Uiso 1 1 calc R U . . .
H42B H 0.541134 0.773682 0.192700 0.073 Uiso 1 1 calc R U . . .
H42C H 0.667592 0.753443 0.196778 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5809(6) 0.57493(15) -0.1196(5) 0.0595(17) Uani 1 1 d . . . . .
H22 H 0.534184 0.563844 -0.177130 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3027(5) 0.60011(14) 0.5376(5) 0.0548(16) Uani 1 1 d . . . . .
H8 H 0.244556 0.618217 0.540340 0.066 Uiso 1 1 calc R U . . .
C40 C 0.8644(4) 0.62394(13) 0.5454(5) 0.0398(12) Uani 1 1 d . . . . .
C5 C 0.1560(5) 0.70044(16) 0.3346(5) 0.0533(15) Uani 1 1 d . . . . .
H5 H 0.085813 0.711066 0.302487 0.064 Uiso 1 1 calc R U . . .
C38 C 0.8433(5) 0.55897(15) 0.5680(5) 0.0470(14) Uani 1 1 d . . . . .
C39 C 0.8953(5) 0.59186(14) 0.5957(5) 0.0511(15) Uani 1 1 d . . . . .
H39 H 0.956239 0.592207 0.653139 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1922(5) 0.70714(15) 0.4454(5) 0.0554(16) Uani 1 1 d . . . . .
H4 H 0.148546 0.723326 0.488853 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7717(6) 0.58710(15) -0.0264(5) 0.0554(16) Uani 1 1 d . . . . .
H20 H 0.856805 0.584105 -0.019765 0.067 Uiso 1 1 calc R U . . .
C24 C 1.0093(5) 0.61411(14) 0.1571(5) 0.0519(15) Uani 1 1 d . . . . .
H24 H 1.024791 0.631828 0.103971 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4723(6) 0.54888(14) 0.5306(5) 0.0578(17) Uani 1 1 d . . . . .
H11 H 0.531692 0.531093 0.528264 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7051(6) 0.57064(17) -0.1129(6) 0.0677(19) Uani 1 1 d . . . . .
H21 H 0.744928 0.556699 -0.166350 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2714(6) 0.56635(16) 0.5675(6) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.191268 0.561217 0.589189 0.083 Uiso 1 1 calc R U . . .
C10 C 0.3584(6) 0.54017(15) 0.5655(6) 0.0653(18) Uani 1 1 d . . . . .
H10 H 0.339852 0.517105 0.587486 0.078 Uiso 1 1 calc R U . . .
C26 C 1.1035(5) 0.59398(16) 0.2002(6) 0.0630(18) Uani 1 1 d . . . . .
H26 H 1.184139 0.598301 0.178347 0.076 Uiso 1 1 calc R U . . .
C46 C 0.2738(6) 0.7058(2) -0.0653(6) 0.083(2) Uani 1 1 d . . . . .
H46A H 0.298995 0.695090 -0.135552 0.125 Uiso 1 1 calc R U . . .
H46B H 0.269801 0.731095 -0.074733 0.125 Uiso 1 1 calc R U . . .
H46C H 0.193905 0.696971 -0.045844 0.125 Uiso 1 1 calc R U . . .
C28 C 0.9593(5) 0.56276(15) 0.3070(5) 0.0555(16) Uani 1 1 d . . . . .
H28 H 0.942872 0.544936 0.359543 0.067 Uiso 1 1 calc R U . . .
C41 C 0.9289(6) 0.65746(16) 0.5859(6) 0.073(2) Uani 1 1 d . . . . .
H41A H 0.935780 0.673602 0.522812 0.109 Uiso 1 1 calc R U . . .
H41B H 1.009868 0.651664 0.615469 0.109 Uiso 1 1 calc R U . . .
H41C H 0.881978 0.668358 0.645010 0.109 Uiso 1 1 calc R U . . .
C27 C 1.0795(6) 0.56768(17) 0.2749(6) 0.0650(18) Uani 1 1 d . . . . .
H27 H 1.142563 0.553259 0.303825 0.078 Uiso 1 1 calc R U . . .
C37 C 0.8908(7) 0.52677(17) 0.6313(6) 0.077(2) Uani 1 1 d . . . . .
H37A H 0.822421 0.513341 0.659051 0.116 Uiso 1 1 calc R U . . .
H37B H 0.942670 0.534117 0.694747 0.116 Uiso 1 1 calc R U . . .
H37C H 0.937625 0.512313 0.580469 0.116 Uiso 1 1 calc R U . . .
C36 C 0.4029(6) 0.52392(16) 0.1888(7) 0.086(2) Uani 1 1 d . . . . .
H36A H 0.445851 0.513097 0.126954 0.129 Uiso 1 1 calc R U . . .
H36B H 0.319852 0.529391 0.164130 0.129 Uiso 1 1 calc R U . . .
H36C H 0.401212 0.507833 0.252450 0.129 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
Mn3 Mn1 3.0697(10) . ?
Mn3 Mn2 3.0654(11) . ?
Mn3 O1 1.921(3) . ?
Mn3 O3 1.918(3) . ?
Mn3 O10 2.248(3) . ?
Mn3 O2 1.856(3) . ?
Mn3 O4 1.860(3) . ?
Mn3 O6 2.345(3) . ?
Mn1 O1 2.339(3) . ?
Mn1 O3 2.353(3) . ?
Mn1 O10 2.153(3) . ?
Mn1 O9 2.165(4) . ?
Mn1 O8 2.127(3) . ?
Mn1 N1 2.397(4) . ?
Mn1 N3 2.328(4) . ?
Mn2 O1 2.343(3) . ?
Mn2 O3 2.313(3) . ?
Mn2 O6 2.162(3) . ?
Mn2 O7 2.108(4) . ?
Mn2 O5 2.130(3) . ?
Mn2 N2 2.397(4) . ?
Mn2 N4 2.438(4) . ?
O1 C1 1.398(5) . ?
O3 C18 1.401(5) . ?
O10 C43 1.270(5) . ?
O2 C17 1.336(5) . ?
O4 C34 1.341(6) . ?
O6 C40 1.262(6) . ?
O9 C45 1.273(6) . ?
O7 C35 1.260(6) . ?
O8 C35 1.240(6) . ?
N1 C2 1.330(6) . ?
N1 C6 1.346(6) . ?
O5 C38 1.263(7) . ?
N3 C19 1.326(6) . ?
N3 C23 1.333(6) . ?
N2 C7 1.329(6) . ?
N2 C11 1.347(6) . ?
N4 C25 1.334(6) . ?
N4 C28 1.345(6) . ?
C2 C1 1.531(6) . ?
C2 C3 1.386(6) . ?
C1 C12 1.533(6) . ?
C1 C7 1.546(6) . ?
C17 C12 1.414(6) . ?
C17 C16 1.395(6) . ?
C12 C13 1.389(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(7) . ?
C7 C8 1.364(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.356(7) . ?
C34 C33 1.397(6) . ?
C34 C29 1.413(6) . ?
C18 C29 1.531(6) . ?
C18 C19 1.547(6) . ?
C18 C25 1.542(6) . ?
C43 C44 1.366(7) . ?
C43 C42 1.506(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.382(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(7) . ?
C29 C30 1.385(7) . ?
C19 C20 1.384(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.366(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(7) . ?
C45 C44 1.391(8) . ?
C45 C46 1.532(7) . ?
C35 C36 1.483(7) . ?
C32 H32 0.9300 . ?
C32 C31 1.364(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(8) . ?
C31 H31 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.361(7) . ?
C44 H44 0.9300 . ?
C25 C24 1.379(7) . ?
C15 H15 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.356(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(8) . ?
C40 C39 1.382(7) . ?
C40 C41 1.514(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.367(8) . ?
C38 C39 1.396(8) . ?
C38 C37 1.506(7) . ?
C39 H39 0.9300 . ?
C4 H4 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.376(8) . ?
C24 H24 0.9300 . ?
C24 C26 1.359(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.349(8) . ?
C21 H21 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.366(8) . ?
C10 H10 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.350(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.377(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C27 H27 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mn2 Mn3 Mn1 69.51(2) . . ?
O1 Mn3 Mn1 49.61(9) . . ?
O1 Mn3 Mn2 49.82(8) . . ?
O1 Mn3 O10 83.86(12) . . ?
O1 Mn3 O6 79.04(12) . . ?
O3 Mn3 Mn1 50.02(9) . . ?
O3 Mn3 Mn2 48.94(9) . . ?
O3 Mn3 O1 75.84(12) . . ?
O3 Mn3 O10 79.66(12) . . ?
O3 Mn3 O6 83.51(12) . . ?
O10 Mn3 Mn1 44.53(8) . . ?
O10 Mn3 Mn2 113.83(8) . . ?
O10 Mn3 O6 158.46(11) . . ?
O2 Mn3 Mn1 120.89(11) . . ?
O2 Mn3 Mn2 124.40(10) . . ?
O2 Mn3 O1 92.96(13) . . ?
O2 Mn3 O3 168.66(14) . . ?
O2 Mn3 O10 97.60(13) . . ?
O2 Mn3 O4 98.15(14) . . ?
O2 Mn3 O6 96.28(13) . . ?
O4 Mn3 Mn1 124.41(10) . . ?
O4 Mn3 Mn2 120.62(11) . . ?
O4 Mn3 O1 168.67(13) . . ?
O4 Mn3 O3 93.11(13) . . ?
O4 Mn3 O10 96.76(13) . . ?
O4 Mn3 O6 97.49(13) . . ?
O6 Mn3 Mn1 113.95(8) . . ?
O6 Mn3 Mn2 44.68(8) . . ?
O1 Mn1 Mn3 38.72(7) . . ?
O1 Mn1 O3 60.36(10) . . ?
O1 Mn1 N1 68.28(12) . . ?
O3 Mn1 Mn3 38.65(7) . . ?
O3 Mn1 N1 126.59(12) . . ?
O10 Mn1 Mn3 47.06(8) . . ?
O10 Mn1 O1 76.87(11) . . ?
O10 Mn1 O3 72.84(11) . . ?
O10 Mn1 O9 81.46(13) . . ?
O10 Mn1 N1 82.67(13) . . ?
O10 Mn1 N3 105.75(13) . . ?
O9 Mn1 Mn3 128.34(11) . . ?
O9 Mn1 O1 147.81(12) . . ?
O9 Mn1 O3 133.92(13) . . ?
O9 Mn1 N1 85.69(14) . . ?
O9 Mn1 N3 84.64(14) . . ?
O8 Mn1 Mn3 123.49(11) . . ?
O8 Mn1 O1 91.73(13) . . ?
O8 Mn1 O3 103.26(12) . . ?
O8 Mn1 O10 168.46(14) . . ?
O8 Mn1 O9 108.14(15) . . ?
O8 Mn1 N1 91.51(13) . . ?
O8 Mn1 N3 82.00(14) . . ?
N1 Mn1 Mn3 90.80(9) . . ?
N3 Mn1 Mn3 103.08(10) . . ?
N3 Mn1 O1 123.98(12) . . ?
N3 Mn1 O3 67.16(12) . . ?
N3 Mn1 N1 166.05(14) . . ?
O1 Mn2 Mn3 38.79(7) . . ?
O1 Mn2 N2 66.77(12) . . ?
O1 Mn2 N4 126.64(12) . . ?
O3 Mn2 Mn3 38.68(7) . . ?
O3 Mn2 O1 60.87(10) . . ?
O3 Mn2 N2 125.50(12) . . ?
O3 Mn2 N4 67.99(12) . . ?
O6 Mn2 Mn3 49.70(8) . . ?
O6 Mn2 O1 74.61(11) . . ?
O6 Mn2 O3 79.24(11) . . ?
O6 Mn2 N2 101.14(14) . . ?
O6 Mn2 N4 82.24(14) . . ?
O7 Mn2 Mn3 125.84(11) . . ?
O7 Mn2 O1 104.19(12) . . ?
O7 Mn2 O3 94.86(13) . . ?
O7 Mn2 O6 173.83(14) . . ?
O7 Mn2 O5 101.03(15) . . ?
O7 Mn2 N2 83.72(15) . . ?
O7 Mn2 N4 93.92(15) . . ?
O5 Mn2 Mn3 133.11(11) . . ?
O5 Mn2 O1 137.60(13) . . ?
O5 Mn2 O3 148.98(13) . . ?
O5 Mn2 O6 83.46(14) . . ?
O5 Mn2 N2 82.95(14) . . ?
O5 Mn2 N4 84.37(14) . . ?
N2 Mn2 Mn3 101.82(9) . . ?
N2 Mn2 N4 166.40(13) . . ?
N4 Mn2 Mn3 90.44(9) . . ?
Mn3 O1 Mn1 91.68(12) . . ?
Mn3 O1 Mn2 91.39(11) . . ?
Mn1 O1 Mn2 96.67(11) . . ?
C1 O1 Mn3 126.4(3) . . ?
C1 O1 Mn1 120.7(2) . . ?
C1 O1 Mn2 121.8(2) . . ?
Mn3 O3 Mn1 91.33(11) . . ?
Mn3 O3 Mn2 92.38(12) . . ?
Mn2 O3 Mn1 97.09(11) . . ?
C18 O3 Mn3 126.0(2) . . ?
C18 O3 Mn1 120.4(3) . . ?
C18 O3 Mn2 121.8(2) . . ?
Mn1 O10 Mn3 88.42(11) . . ?
C43 O10 Mn3 139.3(3) . . ?
C43 O10 Mn1 131.7(3) . . ?
C17 O2 Mn3 121.0(3) . . ?
C34 O4 Mn3 120.5(3) . . ?
Mn2 O6 Mn3 85.62(12) . . ?
C40 O6 Mn3 144.4(3) . . ?
C40 O6 Mn2 130.0(3) . . ?
C45 O9 Mn1 129.3(3) . . ?
C35 O7 Mn2 129.2(3) . . ?
C35 O8 Mn1 130.9(3) . . ?
C2 N1 Mn1 117.7(3) . . ?
C2 N1 C6 118.4(4) . . ?
C6 N1 Mn1 120.8(3) . . ?
C38 O5 Mn2 129.0(3) . . ?
C19 N3 Mn1 121.4(3) . . ?
C19 N3 C23 118.9(4) . . ?
C23 N3 Mn1 118.9(3) . . ?
C7 N2 Mn2 119.5(3) . . ?
C7 N2 C11 117.7(4) . . ?
C11 N2 Mn2 118.6(3) . . ?
C25 N4 Mn2 117.1(3) . . ?
C25 N4 C28 117.1(4) . . ?
C28 N4 Mn2 121.1(4) . . ?
N1 C2 C1 115.9(4) . . ?
N1 C2 C3 121.6(4) . . ?
C3 C2 C1 122.4(4) . . ?
O1 C1 C2 108.4(4) . . ?
O1 C1 C12 112.3(4) . . ?
O1 C1 C7 106.3(3) . . ?
C2 C1 C12 110.9(4) . . ?
C2 C1 C7 108.5(4) . . ?
C12 C1 C7 110.2(4) . . ?
O2 C17 C12 123.5(4) . . ?
O2 C17 C16 117.8(4) . . ?
C16 C17 C12 118.7(4) . . ?
C17 C12 C1 120.5(4) . . ?
C13 C12 C1 121.6(4) . . ?
C13 C12 C17 117.7(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
N2 C7 C1 113.9(4) . . ?
N2 C7 C8 121.5(4) . . ?
C8 C7 C1 124.6(4) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 C17 122.2(5) . . ?
C15 C16 H16 118.9 . . ?
O4 C34 C33 118.0(4) . . ?
O4 C34 C29 123.7(4) . . ?
C33 C34 C29 118.3(5) . . ?
O3 C18 C29 112.8(3) . . ?
O3 C18 C19 105.5(3) . . ?
O3 C18 C25 108.4(4) . . ?
C29 C18 C19 110.2(4) . . ?
C29 C18 C25 109.9(4) . . ?
C25 C18 C19 110.0(4) . . ?
O10 C43 C44 124.2(5) . . ?
O10 C43 C42 115.7(4) . . ?
C44 C43 C42 120.1(4) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.5(5) . . ?
C32 C33 H33 119.2 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C34 C29 C18 120.0(4) . . ?
C30 C29 C34 118.4(4) . . ?
C30 C29 C18 121.3(4) . . ?
N3 C19 C18 115.9(4) . . ?
N3 C19 C20 121.3(5) . . ?
C20 C19 C18 122.8(5) . . ?
N3 C23 H23 118.6 . . ?
N3 C23 C22 122.7(5) . . ?
C22 C23 H23 118.6 . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
O9 C45 C44 126.2(5) . . ?
O9 C45 C46 115.1(6) . . ?
C44 C45 C46 118.7(5) . . ?
O7 C35 C36 116.4(5) . . ?
O8 C35 O7 125.6(5) . . ?
O8 C35 C36 118.1(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.1(5) . . ?
C31 C32 H32 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
N1 C6 H6 118.3 . . ?
N1 C6 C5 123.5(5) . . ?
C5 C6 H6 118.3 . . ?
C43 C44 C45 126.0(5) . . ?
C43 C44 H44 117.0 . . ?
C45 C44 H44 117.0 . . ?
N4 C25 C18 114.8(4) . . ?
N4 C25 C24 121.8(4) . . ?
C24 C25 C18 123.4(4) . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C22 H22 120.6 . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 H22 120.6 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
O6 C40 C39 124.8(5) . . ?
O6 C40 C41 115.7(5) . . ?
C39 C40 C41 119.5(5) . . ?
C6 C5 H5 121.0 . . ?
C6 C5 C4 117.9(5) . . ?
C4 C5 H5 121.0 . . ?
O5 C38 C39 126.7(5) . . ?
O5 C38 C37 115.1(5) . . ?
C39 C38 C37 118.1(6) . . ?
C40 C39 C38 125.9(5) . . ?
C40 C39 H39 117.1 . . ?
C38 C39 H39 117.1 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(6) . . ?
C21 C20 H20 120.5 . . ?
C25 C24 H24 120.1 . . ?
C26 C24 C25 119.8(5) . . ?
C26 C24 H24 120.1 . . ?
N2 C11 H11 118.1 . . ?
N2 C11 C10 123.7(5) . . ?
C10 C11 H11 118.1 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(6) . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 117.8(5) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C24 C26 H26 120.2 . . ?
C27 C26 C24 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C28 H28 118.3 . . ?
N4 C28 C27 123.4(6) . . ?
C27 C28 H28 118.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C26 C27 C28 118.3(5) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Mn3 O1 C1 C2 90.2(4) . . . . ?
Mn3 O1 C1 C12 -32.8(5) . . . . ?
Mn3 O1 C1 C7 -153.4(3) . . . . ?
Mn3 O3 C18 C29 -31.8(5) . . . . ?
Mn3 O3 C18 C19 -152.1(3) . . . . ?
Mn3 O3 C18 C25 90.2(4) . . . . ?
Mn3 O10 C43 C44 179.7(4) . . . . ?
Mn3 O10 C43 C42 0.0(7) . . . . ?
Mn3 O2 C17 C12 -39.0(6) . . . . ?
Mn3 O2 C17 C16 142.9(4) . . . . ?
Mn3 O4 C34 C33 142.6(3) . . . . ?
Mn3 O4 C34 C29 -38.4(6) . . . . ?
Mn3 O6 C40 C39 179.2(4) . . . . ?
Mn3 O6 C40 C41 -1.2(9) . . . . ?
Mn1 Mn3 O2 C17 82.0(3) . . . . ?
Mn1 Mn3 O4 C34 -2.5(4) . . . . ?
Mn1 O1 C1 C2 -28.5(4) . . . . ?
Mn1 O1 C1 C12 -151.5(3) . . . . ?
Mn1 O1 C1 C7 88.0(3) . . . . ?
Mn1 O3 C18 C29 85.5(4) . . . . ?
Mn1 O3 C18 C19 -34.8(4) . . . . ?
Mn1 O3 C18 C25 -152.5(3) . . . . ?
Mn1 O10 C43 C44 -11.3(7) . . . . ?
Mn1 O10 C43 C42 168.9(3) . . . . ?
Mn1 O9 C45 C44 5.9(8) . . . . ?
Mn1 O9 C45 C46 -174.1(4) . . . . ?
Mn1 O8 C35 O7 24.4(8) . . . . ?
Mn1 O8 C35 C36 -156.4(5) . . . . ?
Mn1 N1 C2 C1 -24.2(5) . . . . ?
Mn1 N1 C2 C3 157.8(4) . . . . ?
Mn1 N1 C6 C5 -158.8(4) . . . . ?
Mn1 N3 C19 C18 -13.6(5) . . . . ?
Mn1 N3 C19 C20 168.0(4) . . . . ?
Mn1 N3 C23 C22 -168.8(4) . . . . ?
Mn2 Mn3 O2 C17 -3.1(4) . . . . ?
Mn2 Mn3 O4 C34 82.5(3) . . . . ?
Mn2 O1 C1 C2 -150.3(3) . . . . ?
Mn2 O1 C1 C12 86.7(4) . . . . ?
Mn2 O1 C1 C7 -33.8(4) . . . . ?
Mn2 O3 C18 C29 -152.4(3) . . . . ?
Mn2 O3 C18 C19 87.3(4) . . . . ?
Mn2 O3 C18 C25 -30.5(4) . . . . ?
Mn2 O6 C40 C39 -2.8(8) . . . . ?
Mn2 O6 C40 C41 176.8(4) . . . . ?
Mn2 O7 C35 O8 20.1(8) . . . . ?
Mn2 O7 C35 C36 -159.1(5) . . . . ?
Mn2 O5 C38 C39 -0.1(8) . . . . ?
Mn2 O5 C38 C37 -176.7(4) . . . . ?
Mn2 N2 C7 C1 -26.1(5) . . . . ?
Mn2 N2 C7 C8 155.8(4) . . . . ?
Mn2 N2 C11 C10 -156.3(5) . . . . ?
Mn2 N4 C25 C18 -25.0(5) . . . . ?
Mn2 N4 C25 C24 157.5(4) . . . . ?
Mn2 N4 C28 C27 -156.2(5) . . . . ?
O1 Mn3 O2 C17 38.5(3) . . . . ?
O1 Mn3 O4 C34 52.1(9) . . . . ?
O1 C1 C12 C17 42.0(5) . . . . ?
O1 C1 C12 C13 -143.0(4) . . . . ?
O1 C1 C7 N2 37.1(5) . . . . ?
O1 C1 C7 C8 -144.9(5) . . . . ?
O3 Mn3 O2 C17 47.5(9) . . . . ?
O3 Mn3 O4 C34 39.6(3) . . . . ?
O3 C18 C29 C34 43.1(6) . . . . ?
O3 C18 C29 C30 -143.6(4) . . . . ?
O3 C18 C19 N3 30.0(5) . . . . ?
O3 C18 C19 C20 -151.6(5) . . . . ?
O3 C18 C25 N4 35.0(5) . . . . ?
O3 C18 C25 C24 -147.5(5) . . . . ?
O10 Mn3 O2 C17 122.7(3) . . . . ?
O10 Mn3 O4 C34 -40.4(3) . . . . ?
O10 C43 C44 C45 2.7(9) . . . . ?
O2 Mn3 O4 C34 -139.1(3) . . . . ?
O2 C17 C12 C1 -6.3(7) . . . . ?
O2 C17 C12 C13 178.6(4) . . . . ?
O2 C17 C16 C15 -179.3(5) . . . . ?
O4 Mn3 O2 C17 -139.3(3) . . . . ?
O4 C34 C33 C32 178.7(4) . . . . ?
O4 C34 C29 C18 -7.9(6) . . . . ?
O4 C34 C29 C30 178.6(4) . . . . ?
O6 Mn3 O2 C17 -40.8(3) . . . . ?
O6 Mn3 O4 C34 123.4(3) . . . . ?
O6 C40 C39 C38 -0.9(10) . . . . ?
O9 C45 C44 C43 -0.1(10) . . . . ?
N1 C2 C1 O1 33.6(5) . . . . ?
N1 C2 C1 C12 157.3(4) . . . . ?
N1 C2 C1 C7 -81.4(5) . . . . ?
N1 C2 C3 C4 1.4(7) . . . . ?
N1 C6 C5 C4 1.8(9) . . . . ?
O5 C38 C39 C40 2.5(10) . . . . ?
N3 C19 C20 C21 1.5(8) . . . . ?
N3 C23 C22 C21 -0.4(9) . . . . ?
N2 C7 C8 C9 -0.1(9) . . . . ?
N2 C11 C10 C9 0.7(11) . . . . ?
N4 C25 C24 C26 -1.7(8) . . . . ?
N4 C28 C27 C26 1.2(10) . . . . ?
C2 N1 C6 C5 0.9(8) . . . . ?
C2 C1 C12 C17 -79.5(5) . . . . ?
C2 C1 C12 C13 95.4(5) . . . . ?
C2 C1 C7 N2 153.5(4) . . . . ?
C2 C1 C7 C8 -28.5(7) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C1 C2 C3 C4 -176.5(5) . . . . ?
C1 C12 C13 C14 -173.2(5) . . . . ?
C1 C7 C8 C9 -178.0(6) . . . . ?
C17 C12 C13 C14 1.9(7) . . . . ?
C17 C16 C15 C14 -0.1(8) . . . . ?
C12 C1 C7 N2 -84.8(5) . . . . ?
C12 C1 C7 C8 93.2(6) . . . . ?
C12 C17 C16 C15 2.6(7) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C13 C14 C15 C16 -1.5(9) . . . . ?
C7 N2 C11 C10 0.6(9) . . . . ?
C7 C1 C12 C17 160.2(4) . . . . ?
C7 C1 C12 C13 -24.8(6) . . . . ?
C7 C8 C9 C10 1.4(11) . . . . ?
C16 C17 C12 C1 171.8(4) . . . . ?
C16 C17 C12 C13 -3.4(6) . . . . ?
C34 C33 C32 C31 2.6(8) . . . . ?
C34 C29 C30 C31 3.2(7) . . . . ?
C18 C29 C30 C31 -170.2(5) . . . . ?
C18 C19 C20 C21 -176.8(5) . . . . ?
C18 C25 C24 C26 -179.0(5) . . . . ?
C33 C34 C29 C18 171.0(4) . . . . ?
C33 C34 C29 C30 -2.5(6) . . . . ?
C33 C32 C31 C30 -1.9(8) . . . . ?
C3 C2 C1 O1 -148.4(4) . . . . ?
C3 C2 C1 C12 -24.7(6) . . . . ?
C3 C2 C1 C7 96.5(5) . . . . ?
C29 C34 C33 C32 -0.3(7) . . . . ?
C29 C18 C19 N3 -92.0(5) . . . . ?
C29 C18 C19 C20 86.4(6) . . . . ?
C29 C18 C25 N4 158.7(4) . . . . ?
C29 C18 C25 C24 -23.9(6) . . . . ?
C29 C30 C31 C32 -1.0(8) . . . . ?
C19 N3 C23 C22 0.8(8) . . . . ?
C19 C18 C29 C34 160.7(4) . . . . ?
C19 C18 C29 C30 -26.1(6) . . . . ?
C19 C18 C25 N4 -79.8(5) . . . . ?
C19 C18 C25 C24 97.7(5) . . . . ?
C19 C20 C21 C22 -1.1(10) . . . . ?
C23 N3 C19 C18 177.1(4) . . . . ?
C23 N3 C19 C20 -1.4(7) . . . . ?
C23 C22 C21 C20 0.6(10) . . . . ?
C6 N1 C2 C1 175.5(4) . . . . ?
C6 N1 C2 C3 -2.5(7) . . . . ?
C6 C5 C4 C3 -2.8(9) . . . . ?
C25 N4 C28 C27 -1.0(9) . . . . ?
C25 C18 C29 C34 -78.0(5) . . . . ?
C25 C18 C29 C30 95.3(5) . . . . ?
C25 C18 C19 N3 146.7(4) . . . . ?
C25 C18 C19 C20 -34.9(6) . . . . ?
C25 C24 C26 C27 1.9(10) . . . . ?
C42 C43 C44 C45 -177.5(5) . . . . ?
C8 C9 C10 C11 -1.7(11) . . . . ?
C24 C26 C27 C28 -1.6(10) . . . . ?
C11 N2 C7 C1 177.2(5) . . . . ?
C11 N2 C7 C8 -0.9(8) . . . . ?
C46 C45 C44 C43 179.9(5) . . . . ?
C28 N4 C25 C18 178.8(4) . . . . ?
C28 N4 C25 C24 1.3(7) . . . . ?
C41 C40 C39 C38 179.5(6) . . . . ?
C37 C38 C39 C40 179.0(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 382 electrons were 
found in a volume of 758Å³ in 1 void per unit cell. 
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 378.7 190.7 '2 ?'
2 0.500 0.000 0.500 378.7 190.7 '2 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
