# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_bera_221018
_database_code_depnum_ccdc_archive 'CCDC 2346921'
loop_
_audit_author_name
_audit_author_address
'Allen G Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-02-09
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H116 Cl2 Mn9 N16 O24'
_chemical_formula_sum            'C124 H116 Cl2 Mn9 N16 O24'
_chemical_formula_weight         2779.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   48.362(2)
_cell_length_b                   48.362(2)
_cell_length_c                   48.362(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     113112(16)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    154.00
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.411
_shelx_estimated_absorpt_T_min   0.253
_exptl_absorpt_coefficient_mu    5.414
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             34152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1733
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            302287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        31.362
_diffrn_reflns_theta_max         31.362
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      154.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1362
_reflns_number_total             1534
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.000016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0945
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1274P)²+5544.8345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.2689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N1-C10
 1.49 with sigma of 0.02
 C10-C11
 1.46 with sigma of 0.02
 C16-C15
 1.4 with sigma of 0.02
 C15-C14
 1.38 with sigma of 0.02
 C13-C14
 1.38 with sigma of 0.02
 C11-C12
 1.38 with sigma of 0.02
 C11-C16
 1.38 with sigma of 0.02
 C23-N4
 1.4 with sigma of 0.02
 C19-N4 = C23-C22 = C21-C20
 1.4 with sigma of 0.02
 C29-C30
 1.4 with sigma of 0.02
 C27-C26 = C28-C29 = C30-C25
 1.4 with sigma of 0.02
 C11-C16 = C15-C14 = C13-C12
 1.4 with sigma of 0.02
 O5-C31 \\sim O4-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C25) = Uanis(C30) = Uanis(C29) = Uanis(C28) = Uanis(C27)
Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(N4)
Uanis(C11) = Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C12)
Uanis(N4) = Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C20)
Uanis(N3) = Uanis(N1) = Uanis(N2)
Uanis(C18) = Uanis(C24) = Uanis(C3) = Uanis(C2) = Uanis(C1)
Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C4) = Uanis(C5) = Uanis(C7) =
Uanis(C17) = Uanis(C31)
Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9)
Uanis(C6) = Uanis(C5) = Uanis(C7) = Uanis(C8) = Uanis(C9)
4.a Ternary CH refined with riding coordinates:
 C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C18(H18A,H18B), C24(H24A,H24B), C4(H4A,H4B), C10(H10A,H10B),
 C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C8(H8), C29(H29), C30(H30), C22(H22), C9(H9), C7(H7),
 C20(H20), C13(H13), C21(H21), C6(H6), C16(H16), C23(H23), C15(H15), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn3 Mn 0.32853(9) 0.61093(10) 0.50151(9) 0.065(2) Uani 1 1 d . . . . .
Mn2 Mn 0.250000 0.625000 0.500000 0.060(3) Uani 1 4 d S T P . .
Mn1 Mn 0.25451(9) 0.57254(9) 0.44275(9) 0.064(2) Uani 1 1 d . . . . .
Cl1 Cl 0.250000 0.5725(2) 0.500000 0.071(4) Uani 1 2 d S T P . .
O2 O 0.2973(3) 0.5800(3) 0.4547(4) 0.052(6) Uani 1 1 d . . . . .
O6 O 0.2943(3) 0.6282(3) 0.4911(3) 0.047(5) Uani 1 1 d . . . . .
O3 O 0.3237(4) 0.5732(4) 0.4920(4) 0.063(6) Uani 1 1 d . . . . .
O4 O 0.2920(3) 0.6515(4) 0.4366(3) 0.055(6) Uani 1 1 d D . . . .
O5 O 0.3182(4) 0.6799(4) 0.4607(4) 0.095(7) Uani 1 1 d D . . . .
O1 O 0.2624(3) 0.6027(3) 0.4124(4) 0.046(5) Uani 1 1 d . . . . .
N3 N 0.2663(5) 0.6471(5) 0.3807(5) 0.067(5) Uani 1 1 d . . . . .
N4 N 0.2121(4) 0.6394(4) 0.3952(4) 0.060(4) Uani 1 1 d D . . . .
N1 N 0.2790(4) 0.5506(5) 0.4045(5) 0.067(5) Uani 1 1 d D . . . .
C27 C 0.3082(5) 0.7216(6) 0.4233(6) 0.061(5) Uani 1 1 d D . . . .
H27 H 0.315007 0.725327 0.441306 0.073 Uiso 1 1 calc R U . . .
N2 N 0.2486(4) 0.5249(4) 0.4454(5) 0.067(5) Uani 1 1 d . . . . .
C28 C 0.3049(5) 0.7441(6) 0.4068(5) 0.061(5) Uani 1 1 d D . . . .
H28 H 0.308194 0.762261 0.413411 0.073 Uiso 1 1 calc R U . . .
C3 C 0.2685(5) 0.6216(6) 0.3689(5) 0.066(5) Uani 1 1 d . . . . .
H3A H 0.281196 0.622637 0.352938 0.079 Uiso 1 1 calc R U . . .
H3B H 0.250101 0.615828 0.361971 0.079 Uiso 1 1 calc R U . . .
C19 C 0.2158(6) 0.6542(5) 0.3707(5) 0.060(4) Uani 1 1 d D . . . .
C8 C 0.2307(5) 0.4860(6) 0.4715(6) 0.069(4) Uani 1 1 d . . . . .
H8 H 0.222732 0.477875 0.487522 0.082 Uiso 1 1 calc R U . . .
C18 C 0.2460(5) 0.6648(6) 0.3656(5) 0.066(5) Uani 1 1 d . . . . .
H18A H 0.250121 0.664435 0.345531 0.079 Uiso 1 1 calc R U . . .
H18B H 0.247631 0.684188 0.372034 0.079 Uiso 1 1 calc R U . . .
C29 C 0.2965(5) 0.7392(5) 0.3795(5) 0.061(5) Uani 1 1 d D . . . .
H29 H 0.293291 0.753914 0.366961 0.073 Uiso 1 1 calc R U . . .
C30 C 0.2930(5) 0.7115(5) 0.3717(6) 0.061(5) Uani 1 1 d D . . . .
H30 H 0.287988 0.707099 0.353169 0.073 Uiso 1 1 calc R U . . .
C25 C 0.2968(5) 0.6903(6) 0.3911(6) 0.061(5) Uani 1 1 d D . . . .
C17 C 0.3124(8) 0.5653(8) 0.4702(9) 0.069(4) Uani 1 1 d . . . . .
C2 C 0.2797(6) 0.5986(6) 0.3902(6) 0.066(5) Uani 1 1 d . . . . .
H2 H 0.299344 0.602359 0.395450 0.079 Uiso 1 1 calc R U . . .
C22 C 0.1616(6) 0.6409(5) 0.3865(5) 0.060(4) Uani 1 1 d D . . . .
H22 H 0.143268 0.637387 0.392589 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2352(5) 0.5128(6) 0.4693(6) 0.069(4) Uani 1 1 d . . . . .
H9 H 0.229548 0.524542 0.483911 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2941(5) 0.6608(6) 0.3781(5) 0.066(5) Uani 1 1 d . . . . .
H24A H 0.298677 0.662144 0.358183 0.079 Uiso 1 1 calc R U . . .
H24B H 0.308063 0.648610 0.386764 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3161(5) 0.5279(5) 0.4345(6) 0.074(5) Uani 1 1 d D . . . .
C4 C 0.2656(6) 0.5264(5) 0.4005(5) 0.069(4) Uani 1 1 d . . . . .
H4A H 0.278248 0.514303 0.389946 0.082 Uiso 1 1 calc R U . . .
H4B H 0.249615 0.530347 0.388390 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2387(5) 0.4697(6) 0.4473(6) 0.069(4) Uani 1 1 d . . . . .
H7 H 0.235188 0.450408 0.447094 0.082 Uiso 1 1 calc R U . . .
C20 C 0.1933(5) 0.6627(5) 0.3526(5) 0.060(4) Uani 1 1 d D . . . .
H20 H 0.195930 0.672845 0.335936 0.071 Uiso 1 1 calc R U . . .
C31 C 0.3049(6) 0.6738(7) 0.4390(8) 0.069(4) Uani 1 1 d D . . . .
C26 C 0.3031(5) 0.6942(6) 0.4178(7) 0.061(5) Uani 1 1 d D . . . .
C13 C 0.3211(5) 0.5167(5) 0.4805(6) 0.074(5) Uani 1 1 d D . . . .
H13 H 0.320623 0.522279 0.499344 0.089 Uiso 1 1 calc R U . . .
C12 C 0.3152(6) 0.5370(7) 0.4610(6) 0.074(5) Uani 1 1 d D . . . .
C21 C 0.1677(5) 0.6543(5) 0.3623(5) 0.060(4) Uani 1 1 d D . . . .
H21 H 0.152426 0.658415 0.350683 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2517(5) 0.4824(6) 0.4240(6) 0.069(4) Uani 1 1 d . . . . .
H6 H 0.257843 0.471512 0.408815 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3088(5) 0.5443(5) 0.4104(5) 0.069(4) Uani 1 1 d D . . . .
H10A H 0.316373 0.534779 0.394015 0.082 Uiso 1 1 calc R U . . .
H10B H 0.318597 0.562216 0.412021 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2552(6) 0.5101(7) 0.4241(6) 0.069(4) Uani 1 1 d . . . . .
C16 C 0.3213(5) 0.5010(5) 0.4265(6) 0.074(5) Uani 1 1 d D . . . .
H16 H 0.322141 0.495953 0.407540 0.089 Uiso 1 1 calc R U . . .
C23 C 0.1851(5) 0.6328(5) 0.4012(5) 0.060(4) Uani 1 1 d D . . . .
H23 H 0.182090 0.621455 0.416948 0.071 Uiso 1 1 calc R U . . .
C1 C 0.2763(5) 0.5695(6) 0.3794(5) 0.066(5) Uani 1 1 d . . . . .
H1A H 0.290806 0.565173 0.365659 0.079 Uiso 1 1 calc R U . . .
H1B H 0.257968 0.567145 0.370633 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3252(5) 0.4814(6) 0.4477(5) 0.074(5) Uani 1 1 d D . . . .
H15 H 0.326227 0.462387 0.442845 0.089 Uiso 1 1 calc R U . . .
C14 C 0.3276(5) 0.4887(5) 0.4756(5) 0.074(5) Uani 1 1 d D . . . .
H14 H 0.333151 0.476181 0.489702 0.089 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 O6 1.921(15) . ?
Mn3 O3 1.89(2) . ?
Mn3 O4 2.176(17) 93_665 ?
Mn3 O1 1.890(17) 93_665 ?
Mn3 N3 2.13(2) 93_665 ?
Mn3 N4 2.29(2) 93_665 ?
Mn2 Cl1 2.537(10) 93_665 ?
Mn2 Cl1 2.537(10) . ?
Mn2 O6 2.192(13) 71_576 ?
Mn2 O6 2.192(13) 93_665 ?
Mn2 O6 2.192(13) 27_545 ?
Mn2 O6 2.192(13) . ?
Mn1 Cl1 2.777(4) . ?
Mn1 O2 2.178(18) . ?
Mn1 O5 2.19(2) 71_576 ?
Mn1 O1 2.103(16) . ?
Mn1 N1 2.44(2) . ?
Mn1 N2 2.33(2) . ?
O2 C17 1.27(4) . ?
O3 C17 1.25(4) . ?
O4 C31 1.25(2) . ?
O5 C31 1.27(2) . ?
O1 C2 1.37(3) . ?
N3 C3 1.36(3) . ?
N3 C18 1.50(3) . ?
N3 C24 1.50(3) . ?
N4 C19 1.398(17) . ?
N4 C23 1.377(17) . ?
N1 C4 1.35(3) . ?
N1 C10 1.501(17) . ?
N1 C1 1.52(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.36(3) . ?
C27 C26 1.372(18) . ?
N2 C9 1.45(3) . ?
N2 C5 1.29(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.61(3) . ?
C19 C18 1.57(3) . ?
C19 C20 1.45(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.32(3) . ?
C8 C7 1.46(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C30 1.402(18) . ?
C30 H30 0.9500 . ?
C30 C25 1.406(18) . ?
C25 C24 1.57(3) . ?
C25 C26 1.34(3) . ?
C17 C12 1.45(4) . ?
C2 H2 1.0000 . ?
C2 C1 1.51(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.37(3) . ?
C22 C23 1.395(18) . ?
C9 H9 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C11 C12 1.357(18) . ?
C11 C10 1.451(18) . ?
C11 C16 1.381(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.48(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.43(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(17) . ?
C31 C26 1.43(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.391(18) . ?
C13 C14 1.409(18) . ?
C21 H21 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.35(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C15 1.410(18) . ?
C23 H23 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.400(14) . ?
C14 H14 0.9500 . ?

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
O6 Mn3 O4 93.8(6) . 93_665 ?
O6 Mn3 N3 164.3(8) . 93_665 ?
O6 Mn3 N4 105.3(7) . 93_665 ?
O3 Mn3 O6 104.5(7) . . ?
O3 Mn3 O4 84.9(7) . 93_665 ?
O3 Mn3 N3 91.1(8) . 93_665 ?
O3 Mn3 N4 81.9(7) . 93_665 ?
O4 Mn3 N4 159.0(7) 93_665 93_665 ?
O1 Mn3 O6 82.4(7) 93_665 . ?
O1 Mn3 O3 173.1(8) 93_665 . ?
O1 Mn3 O4 94.9(6) 93_665 93_665 ?
O1 Mn3 N3 82.0(8) 93_665 93_665 ?
O1 Mn3 N4 96.3(7) 93_665 93_665 ?
N3 Mn3 O4 87.6(8) 93_665 93_665 ?
N3 Mn3 N4 76.4(8) 93_665 93_665 ?
Cl1 Mn2 Cl1 180.0 . 93_665 ?
O6 Mn2 Cl1 85.9(4) . 93_665 ?
O6 Mn2 Cl1 94.1(4) 27_545 . ?
O6 Mn2 Cl1 85.9(4) 27_545 93_665 ?
O6 Mn2 Cl1 85.9(4) 93_665 . ?
O6 Mn2 Cl1 94.1(4) . . ?
O6 Mn2 Cl1 94.1(4) 93_665 93_665 ?
O6 Mn2 Cl1 94.1(4) 71_576 93_665 ?
O6 Mn2 Cl1 85.9(4) 71_576 . ?
O6 Mn2 O6 90.29(5) 93_665 27_545 ?
O6 Mn2 O6 171.8(7) 71_576 93_665 ?
O6 Mn2 O6 90.30(5) 71_576 . ?
O6 Mn2 O6 90.29(5) 71_576 27_545 ?
O6 Mn2 O6 171.8(7) 27_545 . ?
O6 Mn2 O6 90.29(5) 93_665 . ?
O2 Mn1 Cl1 79.1(5) . . ?
O2 Mn1 O5 173.3(7) . 71_576 ?
O2 Mn1 N1 79.2(7) . . ?
O2 Mn1 N2 105.5(7) . . ?
O5 Mn1 Cl1 99.5(6) 71_576 . ?
O5 Mn1 N1 105.3(8) 71_576 . ?
O5 Mn1 N2 80.9(7) 71_576 . ?
O1 Mn1 Cl1 135.3(5) . . ?
O1 Mn1 O2 84.2(6) . . ?
O1 Mn1 O5 92.5(6) . 71_576 ?
O1 Mn1 N1 71.5(7) . . ?
O1 Mn1 N2 138.3(8) . . ?
N1 Mn1 Cl1 142.6(6) . . ?
N2 Mn1 Cl1 86.3(7) . . ?
N2 Mn1 N1 70.8(9) . . ?
Mn2 Cl1 Mn1 90.0(2) . . ?
Mn2 Cl1 Mn1 90.0(2) . 27_545 ?
Mn1 Cl1 Mn1 180.0(4) . 27_545 ?
C17 O2 Mn1 128(2) . . ?
Mn3 O6 Mn2 139.5(7) . . ?
C17 O3 Mn3 124(2) . . ?
C31 O4 Mn3 136(2) . 71_576 ?
C31 O5 Mn1 132(2) . 93_665 ?
Mn3 O1 Mn1 115.6(9) 71_576 . ?
C2 O1 Mn3 118.9(17) . 71_576 ?
C2 O1 Mn1 123.8(16) . . ?
C3 N3 Mn3 104.3(17) . 71_576 ?
C3 N3 C18 111(2) . . ?
C3 N3 C24 107(2) . . ?
C18 N3 Mn3 109.6(15) . 71_576 ?
C18 N3 C24 107(2) . . ?
C24 N3 Mn3 117.3(16) . 71_576 ?
C19 N4 Mn3 111.8(18) . 71_576 ?
C23 N4 Mn3 132.3(18) . 71_576 ?
C23 N4 C19 115(2) . . ?
C4 N1 Mn1 104.6(17) . . ?
C4 N1 C10 108(2) . . ?
C4 N1 C1 111(2) . . ?
C10 N1 Mn1 114.2(15) . . ?
C10 N1 C1 111(2) . . ?
C1 N1 Mn1 107.7(15) . . ?
C28 C27 H27 115.2 . . ?
C28 C27 C26 130(3) . . ?
C26 C27 H27 115.2 . . ?
C9 N2 Mn1 120.0(19) . . ?
C5 N2 Mn1 118(3) . . ?
C5 N2 C9 121(3) . . ?
C27 C28 H28 121.6 . . ?
C27 C28 C29 117(3) . . ?
C29 C28 H28 121.6 . . ?
N3 C3 H3A 109.1 . . ?
N3 C3 H3B 109.1 . . ?
N3 C3 C2 112(2) . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
N4 C19 C18 115(2) . . ?
N4 C19 C20 124(3) . . ?
C20 C19 C18 121(2) . . ?
C9 C8 H8 122.6 . . ?
C9 C8 C7 115(3) . . ?
C7 C8 H8 122.6 . . ?
N3 C18 C19 110(2) . . ?
N3 C18 H18A 109.6 . . ?
N3 C18 H18B 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C28 C29 H29 121.5 . . ?
C28 C29 C30 117(3) . . ?
C30 C29 H29 121.5 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C25 120(3) . . ?
C25 C30 H30 120.0 . . ?
C30 C25 C24 113(3) . . ?
C26 C25 C30 125(3) . . ?
C26 C25 C24 123(3) . . ?
O2 C17 C12 114(4) . . ?
O3 C17 O2 126(4) . . ?
O3 C17 C12 121(4) . . ?
O1 C2 C3 101(2) . . ?
O1 C2 H2 111.0 . . ?
O1 C2 C1 110(2) . . ?
C3 C2 H2 111.0 . . ?
C1 C2 C3 113(2) . . ?
C1 C2 H2 111.0 . . ?
C21 C22 H22 123.5 . . ?
C21 C22 C23 113(3) . . ?
C23 C22 H22 123.5 . . ?
N2 C9 H9 118.7 . . ?
C8 C9 N2 123(3) . . ?
C8 C9 H9 118.7 . . ?
N3 C24 C25 116(2) . . ?
N3 C24 H24A 108.2 . . ?
N3 C24 H24B 108.2 . . ?
C25 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C12 C11 C10 125(3) . . ?
C12 C11 C16 125(3) . . ?
C16 C11 C10 110(2) . . ?
N1 C4 H4A 107.0 . . ?
N1 C4 H4B 107.0 . . ?
N1 C4 C5 121(3) . . ?
H4A C4 H4B 106.8 . . ?
C5 C4 H4A 107.0 . . ?
C5 C4 H4B 107.0 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121(3) . . ?
C6 C7 H7 119.4 . . ?
C19 C20 H20 123.9 . . ?
C21 C20 C19 112(3) . . ?
C21 C20 H20 123.9 . . ?
O4 C31 O5 122(4) . . ?
O4 C31 C26 120(3) . . ?
O5 C31 C26 118(3) . . ?
C27 C26 C31 121(3) . . ?
C25 C26 C27 111(3) . . ?
C25 C26 C31 127(3) . . ?
C12 C13 H13 116.2 . . ?
C12 C13 C14 128(3) . . ?
C14 C13 H13 116.2 . . ?
C11 C12 C17 127(3) . . ?
C11 C12 C13 114(3) . . ?
C13 C12 C17 119(3) . . ?
C22 C21 C20 128(3) . . ?
C22 C21 H21 115.8 . . ?
C20 C21 H21 115.8 . . ?
C7 C6 H6 120.8 . . ?
C5 C6 C7 118(3) . . ?
C5 C6 H6 120.8 . . ?
N1 C10 H10A 107.3 . . ?
N1 C10 H10B 107.3 . . ?
C11 C10 N1 120(2) . . ?
C11 C10 H10A 107.3 . . ?
C11 C10 H10B 107.3 . . ?
H10A C10 H10B 106.9 . . ?
N2 C5 C4 114(3) . . ?
N2 C5 C6 121(3) . . ?
C6 C5 C4 125(3) . . ?
C11 C16 H16 121.5 . . ?
C11 C16 C15 117(3) . . ?
C15 C16 H16 121.5 . . ?
N4 C23 C22 127(3) . . ?
N4 C23 H23 116.5 . . ?
C22 C23 H23 116.5 . . ?
N1 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
C2 C1 N1 106(2) . . ?
C2 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C16 C15 H15 118.6 . . ?
C14 C15 C16 123(3) . . ?
C14 C15 H15 118.6 . . ?
C13 C14 H14 123.6 . . ?
C15 C14 C13 113(3) . . ?
C15 C14 H14 123.6 . . ?

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 O3 C17 O2 -17(4) . . . . ?
Mn3 O3 C17 C12 165(2) . . . . ?
Mn3 O4 C31 O5 135(3) 71_576 . . . ?
Mn3 O4 C31 C26 -40(4) 71_576 . . . ?
Mn3 O1 C2 C3 -37(2) 71_576 . . . ?
Mn3 O1 C2 C1 -156.6(16) 71_576 . . . ?
Mn3 N3 C3 C2 -39(3) 71_576 . . . ?
Mn3 N3 C18 C19 -44(2) 71_576 . . . ?
Mn3 N3 C24 C25 -61(3) 71_576 . . . ?
Mn3 N4 C19 C18 5(3) 71_576 . . . ?
Mn3 N4 C19 C20 -167.2(19) 71_576 . . . ?
Mn3 N4 C23 C22 160.5(19) 71_576 . . . ?
Mn1 O2 C17 O3 -121(3) . . . . ?
Mn1 O2 C17 C12 57(4) . . . . ?
Mn1 O5 C31 O4 -47(5) 93_665 . . . ?
Mn1 O5 C31 C26 128(3) 93_665 . . . ?
Mn1 O1 C2 C3 157.9(14) . . . . ?
Mn1 O1 C2 C1 39(3) . . . . ?
Mn1 N1 C4 C5 -38(3) . . . . ?
Mn1 N1 C10 C11 55(3) . . . . ?
Mn1 N1 C1 C2 40(2) . . . . ?
Mn1 N2 C9 C8 178(2) . . . . ?
Mn1 N2 C5 C4 0(3) . . . . ?
Mn1 N2 C5 C6 -179(2) . . . . ?
O2 C17 C12 C11 35(5) . . . . ?
O2 C17 C12 C13 -154(3) . . . . ?
O6 Mn3 O3 C17 42(3) . . . . ?
O3 C17 C12 C11 -147(3) . . . . ?
O3 C17 C12 C13 24(5) . . . . ?
O4 Mn3 O3 C17 134(2) 93_665 . . . ?
O4 C31 C26 C27 157(3) . . . . ?
O4 C31 C26 C25 -24(5) . . . . ?
O5 C31 C26 C27 -19(4) . . . . ?
O5 C31 C26 C25 161(3) . . . . ?
O1 C2 C1 N1 -50(3) . . . . ?
N3 Mn3 O3 C17 -138(2) 93_665 . . . ?
N3 C3 C2 O1 51(3) . . . . ?
N3 C3 C2 C1 168(2) . . . . ?
N4 Mn3 O3 C17 -62(2) 93_665 . . . ?
N4 C19 C18 N3 25(3) . . . . ?
N4 C19 C20 C21 0(3) . . . . ?
N1 C4 C5 N2 29(4) . . . . ?
N1 C4 C5 C6 -153(3) . . . . ?
C27 C28 C29 C30 -2(3) . . . . ?
C28 C27 C26 C25 8(4) . . . . ?
C28 C27 C26 C31 -173(3) . . . . ?
C28 C29 C30 C25 3(3) . . . . ?
C3 N3 C18 C19 71(3) . . . . ?
C3 N3 C24 C25 -178(2) . . . . ?
C3 C2 C1 N1 -162(2) . . . . ?
C19 N4 C23 C22 -5(4) . . . . ?
C19 C20 C21 C22 3(4) . . . . ?
C8 C7 C6 C5 -4(4) . . . . ?
C18 N3 C3 C2 -157(2) . . . . ?
C18 N3 C24 C25 62(3) . . . . ?
C18 C19 C20 C21 -172(2) . . . . ?
C29 C30 C25 C24 -176(2) . . . . ?
C29 C30 C25 C26 2(4) . . . . ?
C30 C25 C24 N3 -96(3) . . . . ?
C30 C25 C26 C27 -6(4) . . . . ?
C30 C25 C26 C31 174(3) . . . . ?
C9 N2 C5 C4 173(2) . . . . ?
C9 N2 C5 C6 -5(4) . . . . ?
C9 C8 C7 C6 3(4) . . . . ?
C24 N3 C3 C2 86(3) . . . . ?
C24 N3 C18 C19 -172.3(19) . . . . ?
C24 C25 C26 C27 171(2) . . . . ?
C24 C25 C26 C31 -8(4) . . . . ?
C11 C16 C15 C14 -9(4) . . . . ?
C4 N1 C10 C11 -61(3) . . . . ?
C4 N1 C1 C2 155(2) . . . . ?
C7 C8 C9 N2 -3(4) . . . . ?
C7 C6 C5 N2 5(4) . . . . ?
C7 C6 C5 C4 -173(2) . . . . ?
C20 C19 C18 N3 -163(2) . . . . ?
C26 C27 C28 C29 -4(4) . . . . ?
C26 C25 C24 N3 86(3) . . . . ?
C12 C11 C10 N1 -73(4) . . . . ?
C12 C11 C16 C15 2(4) . . . . ?
C12 C13 C14 C15 -6(4) . . . . ?
C21 C22 C23 N4 7(4) . . . . ?
C10 N1 C4 C5 84(3) . . . . ?
C10 N1 C1 C2 -85(3) . . . . ?
C10 C11 C12 C17 -14(5) . . . . ?
C10 C11 C12 C13 175(2) . . . . ?
C10 C11 C16 C15 -172(2) . . . . ?
C5 N2 C9 C8 5(4) . . . . ?
C16 C11 C12 C17 174(3) . . . . ?
C16 C11 C12 C13 2(4) . . . . ?
C16 C11 C10 N1 100(3) . . . . ?
C16 C15 C14 C13 10(4) . . . . ?
C23 N4 C19 C18 173(2) . . . . ?
C23 N4 C19 C20 1(3) . . . . ?
C23 C22 C21 C20 -6(4) . . . . ?
C1 N1 C4 C5 -154(2) . . . . ?
C1 N1 C10 C11 176(2) . . . . ?
C14 C13 C12 C17 -172(3) . . . . ?
C14 C13 C12 C11 0(4) . . . . ?

_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 -0.721 -0.323 -0.320 50287.6 19331.3 ?
2 0.061 0.125 0.811 43.4 2.2 ?
3 0.061 0.375 0.311 43.4 4.1 ?
4 0.061 0.625 0.189 43.4 5.4 ?
5 0.061 0.875 0.689 43.4 3.3 ?
6 0.125 0.189 0.439 43.4 1.5 ?
7 0.125 0.311 0.939 43.4 5.3 ?
8 0.125 0.689 0.561 43.4 3.0 ?
9 0.125 0.811 0.061 43.4 2.8 ?
10 0.189 0.061 0.625 43.4 5.8 ?
11 0.189 0.439 0.125 43.4 2.8 ?
12 0.189 0.561 0.375 43.4 3.0 ?
13 0.189 0.939 0.875 43.4 4.0 ?
14 0.311 0.061 0.375 43.4 4.9 ?
15 0.311 0.439 0.875 43.4 1.9 ?
16 0.311 0.561 0.625 43.4 3.6 ?
17 0.311 0.939 0.125 43.4 4.6 ?
18 0.375 0.189 0.561 43.4 2.4 ?
19 0.375 0.311 0.061 43.4 6.1 ?
20 0.375 0.689 0.439 43.4 4.8 ?
21 0.375 0.811 0.939 43.4 4.6 ?
22 0.439 0.125 0.189 43.4 3.6 ?
23 0.439 0.375 0.689 43.4 5.4 ?
24 0.439 0.625 0.811 43.4 4.3 ?
25 0.439 0.875 0.311 43.4 2.2 ?
26 0.561 0.125 0.689 43.4 5.4 ?
27 0.561 0.375 0.189 43.4 3.3 ?
28 0.561 0.625 0.311 43.4 2.2 ?
29 0.561 0.875 0.811 43.4 4.1 ?
30 0.625 0.189 0.061 43.4 3.0 ?
31 0.625 0.311 0.561 43.4 2.8 ?
32 0.625 0.689 0.939 43.4 1.5 ?
33 0.625 0.811 0.439 43.4 5.3 ?
34 0.689 0.061 0.875 43.4 3.0 ?
35 0.689 0.439 0.375 43.4 4.0 ?
36 0.689 0.561 0.125 43.4 5.8 ?
37 0.689 0.939 0.625 43.4 2.8 ?
38 0.811 0.061 0.125 43.4 3.6 ?
39 0.811 0.439 0.625 43.4 4.6 ?
40 0.811 0.561 0.875 43.4 4.9 ?
41 0.811 0.939 0.375 43.4 1.9 ?
42 0.875 0.189 0.939 43.4 4.8 ?
43 0.875 0.311 0.439 43.4 4.6 ?
44 0.875 0.689 0.061 43.4 2.4 ?
45 0.875 0.811 0.561 43.4 6.1 ?
46 0.939 0.125 0.311 43.4 4.3 ?
47 0.939 0.375 0.811 43.4 2.2 ?
48 0.939 0.625 0.689 43.4 3.6 ?
49 0.939 0.875 0.189 43.4 5.4 ?

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

# start Validation Reply Form
_vrf_THETM01_bera_221018         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This type of alert arises due to the small crystals 
(best one was chosen) diffracted poorly. Radiation damage have been 
found and limited the maximum dose allowed per data collection. Even 
though crystal data was collected up to 0.84 Ang. resolution, the crystal 
(the largest available) still diffracted quite weakly at high angle. 
On repeated recrystallisation, we could get only small sized crystals.
;
_vrf_PLAT088_bera_221018         
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.66 Note  
RESPONSE: This type of alert arises due to the small crystals (best 
one was chosen) diffracted poorly, and were prone to radiation 
damage.
;
_vrf_PLAT341_bera_221018         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03071 Ang.  
RESPONSE: This type of alert arises due to the small crystals 
(best one was chosen) diffracted poorly, and were prone to radiation 
damage. This type of error is due to high model e.s.d., mainly found on 
terminal atoms of flexible hydrocarburic tails.
;
# end Validation Reply Form

