# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_922_sq
_database_code_depnum_ccdc_archive 'CCDC 1998196'
loop_
_audit_author_name
_audit_author_address
'Jian-Hua Qin'
;luoyang normal university
China
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2019-06-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H52 Mn3 O20'
_chemical_formula_sum            'C88 H52 Mn3 O20'
_chemical_formula_weight         1594.11
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5063(4)
_cell_length_b                   14.2794(5)
_cell_length_c                   15.8755(5)
_cell_angle_alpha                82.493(3)
_cell_angle_beta                 79.885(3)
_cell_angle_gamma                78.397(3)
_cell_volume                     2503.06(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11036
_cell_measurement_temperature    286.43(14)
_cell_measurement_theta_max      24.2850
_cell_measurement_theta_min      3.6140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             815
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46113
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      286.43(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   9.00   1.00   25.00    --   -9.62 -38.00 -30.00   88
  2  ω     -6.00  78.00   1.00   25.00    --   10.56  57.00 120.00   84
  3  ω     -8.00  80.00   1.00   25.00    --   10.56  38.00 -90.00   88
  4  ω    -10.00  56.00   1.00   25.00    --   10.56-111.00 -85.00   66
  5  ω    -19.00  82.00   1.00   25.00    --   10.56  19.00-150.00  101
  6  ω    -20.00  50.00   1.00   25.00    --   10.56 -99.00 150.00   70
  7  ω     -6.00  78.00   1.00   25.00    --   10.56  57.00 -30.00   84
  8  ω    -11.00  56.00   1.00   25.00    --   10.56-110.00  34.68   67
  9  ω    -20.00  29.00   1.00   25.00    --   -9.62 -99.00-180.00   49
 10  ω    -55.00  11.00   1.00   25.00    --   -9.62 110.00 119.94   66
 11  ω    -20.00  50.00   1.00   25.00    --   10.56 -99.00 -60.00   70
 12  ω    -20.00   5.00   1.00   25.00    --   10.56 -99.00 120.00   25
 13  ω    -20.00  50.00   1.00   25.00    --   10.56 -99.00  90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0143407000
_diffrn_orient_matrix_UB_12      0.0344707000
_diffrn_orient_matrix_UB_13      -0.0348051000
_diffrn_orient_matrix_UB_21      -0.0480272000
_diffrn_orient_matrix_UB_22      0.0249678000
_diffrn_orient_matrix_UB_23      0.0277707000
_diffrn_orient_matrix_UB_31      0.0392922000
_diffrn_orient_matrix_UB_32      0.0280208000
_diffrn_orient_matrix_UB_33      0.0098728000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6210
_reflns_number_total             8652
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_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       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.060
_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)+(0.0597P)²+1.0370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1393
_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 Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C18(H18), C19(H19),
 C21(H21), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29), C32(H32), C33(H33),
  C35(H35), C36(H36), C39(H39), C40(H40), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.18788(4) 1.02675(3) 0.06400(3) 0.02284(15) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 1.000000 0.000000 0.02484(19) Uani 1 2 d S T P . .
O1 O 1.1141(2) 0.13069(17) 0.16001(15) 0.0382(6) Uani 1 1 d . . . . .
O2 O 1.2678(2) 0.1960(2) 0.17389(19) 0.0705(10) Uani 1 1 d . . . . .
O3 O 1.2442(2) 0.22405(19) 0.91831(17) 0.0490(7) Uani 1 1 d . . . . .
O4 O 1.1116(2) 0.12671(16) 0.96159(14) 0.0316(6) Uani 1 1 d . . . . .
O5 O 0.3489(2) 0.95719(19) 0.95704(17) 0.0513(7) Uani 1 1 d . . . . .
O6 O 0.1855(2) 0.89735(19) 0.97523(16) 0.0487(7) Uani 1 1 d . . . . .
O7 O 0.4585(2) 0.9263(2) 0.12101(16) 0.0614(9) Uani 1 1 d . . . . .
O8 O 0.2631(2) 0.92713(17) 0.16227(14) 0.0369(6) Uani 1 1 d . . . . .
O9 O 0.6485(2) 0.88575(16) -0.03711(14) 0.0386(6) Uani 1 1 d . . . . .
H9A H 0.665757 0.849728 0.007900 0.058 Uiso 1 1 d R . . . .
H9B H 0.666407 0.855008 -0.081500 0.058 Uiso 1 1 d R . . . .
O10 O 0.00429(19) 0.99612(16) 0.10556(14) 0.0323(6) Uani 1 1 d . . . . .
H10A H -0.041508 1.049328 0.096082 0.049 Uiso 1 1 d R . . . .
H10B H -0.014458 0.950858 0.084462 0.049 Uiso 1 1 d R . . . .
C1 C 0.8917(3) 0.3765(2) 0.4866(2) 0.0347(9) Uani 1 1 d . . . . .
C2 C 0.9389(3) 0.3482(3) 0.5617(2) 0.0372(9) Uani 1 1 d . . . . .
H2 H 1.011336 0.305084 0.559678 0.045 Uiso 1 1 calc R . . . .
C3 C 0.8839(3) 0.3808(2) 0.6404(2) 0.0316(8) Uani 1 1 d . . . . .
C4 C 0.7189(3) 0.4907(2) 0.7207(2) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.747570 0.466532 0.771971 0.039 Uiso 1 1 calc R . . . .
C5 C 0.6226(3) 0.5640(2) 0.7223(2) 0.0306(8) Uani 1 1 d . . . . .
H5 H 0.586684 0.588440 0.774065 0.037 Uiso 1 1 calc R . . . .
C6 C 0.4845(3) 0.6851(2) 0.6426(2) 0.0272(8) Uani 1 1 d . . . . .
C7 C 0.4456(3) 0.7230(3) 0.5649(2) 0.0339(8) Uani 1 1 d . . . . .
H7 H 0.384129 0.776377 0.564428 0.041 Uiso 1 1 calc R . . . .
C8 C 0.4953(3) 0.6840(2) 0.4883(2) 0.0287(8) Uani 1 1 d . . . . .
C9 C 0.6388(3) 0.5562(2) 0.4114(2) 0.0331(9) Uani 1 1 d . . . . .
H9 H 0.607267 0.578387 0.360854 0.040 Uiso 1 1 calc R . . . .
C10 C 0.7329(3) 0.4825(3) 0.4109(2) 0.0336(8) Uani 1 1 d . . . . .
H10 H 0.764604 0.454409 0.360098 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7769(3) 0.4497(2) 0.6446(2) 0.0253(7) Uani 1 1 d . . . . .
C12 C 0.5764(3) 0.6037(2) 0.64479(19) 0.0242(7) Uani 1 1 d . . . . .
C13 C 0.5866(3) 0.6010(2) 0.48850(19) 0.0247(7) Uani 1 1 d . . . . .
C14 C 0.7851(3) 0.4465(2) 0.4873(2) 0.0258(8) Uani 1 1 d . . . . .
C15 C 0.6295(3) 0.5625(2) 0.56671(19) 0.0239(7) Uani 1 1 d . . . . .
C16 C 0.7295(3) 0.4844(2) 0.5664(2) 0.0266(8) Uani 1 1 d . . . . .
C17 C 0.9560(3) 0.3319(2) 0.4078(2) 0.0310(8) Uani 1 1 d . . . . .
C18 C 1.0740(4) 0.3406(3) 0.3780(3) 0.0531(11) Uani 1 1 d . . . . .
H18 H 1.110018 0.379016 0.404625 0.064 Uiso 1 1 calc R . . . .
C19 C 1.1396(3) 0.2930(3) 0.3091(3) 0.0516(11) Uani 1 1 d . . . . .
H19 H 1.219088 0.299557 0.290341 0.062 Uiso 1 1 calc R . . . .
C20 C 1.0881(3) 0.2362(2) 0.2682(2) 0.0319(8) Uani 1 1 d . . . . .
C21 C 0.9699(3) 0.2284(3) 0.2965(2) 0.0427(10) Uani 1 1 d . . . . .
H21 H 0.933608 0.190584 0.269406 0.051 Uiso 1 1 calc R . . . .
C22 C 0.9053(3) 0.2760(3) 0.3643(2) 0.0449(10) Uani 1 1 d . . . . .
H22 H 0.825212 0.270662 0.381649 0.054 Uiso 1 1 calc R . . . .
C23 C 1.1620(3) 0.1835(3) 0.1949(2) 0.0342(9) Uani 1 1 d . . . . .
C24 C 0.9458(3) 0.3406(2) 0.7159(2) 0.0319(8) Uani 1 1 d . . . . .
C25 C 0.8899(3) 0.2923(2) 0.7899(2) 0.0350(9) Uani 1 1 d . . . . .
H25 H 0.808338 0.291358 0.795718 0.042 Uiso 1 1 calc R . . . .
C26 C 0.9539(3) 0.2461(2) 0.8545(2) 0.0336(8) Uani 1 1 d . . . . .
H26 H 0.915546 0.212994 0.902193 0.040 Uiso 1 1 calc R . . . .
C27 C 1.0752(3) 0.2491(2) 0.8480(2) 0.0301(8) Uani 1 1 d . . . . .
C28 C 1.1303(3) 0.2993(3) 0.7764(2) 0.0400(9) Uani 1 1 d . . . . .
H28 H 1.210916 0.303222 0.771970 0.048 Uiso 1 1 calc R . . . .
C29 C 1.0662(3) 0.3435(3) 0.7119(2) 0.0395(9) Uani 1 1 d . . . . .
H29 H 1.105119 0.376250 0.664252 0.047 Uiso 1 1 calc R . . . .
C30 C 1.1495(3) 0.1960(2) 0.9139(2) 0.0292(8) Uani 1 1 d . . . . .
C31 C 0.4339(3) 0.7378(2) 0.7211(2) 0.0295(8) Uani 1 1 d . . . . .
C32 C 0.4929(3) 0.8053(3) 0.7401(3) 0.0542(12) Uani 1 1 d . . . . .
H32 H 0.564433 0.815697 0.705888 0.065 Uiso 1 1 calc R . . . .
C33 C 0.4464(3) 0.8582(3) 0.8102(3) 0.0517(11) Uani 1 1 d . . . . .
H33 H 0.487602 0.903165 0.822616 0.062 Uiso 1 1 calc R . . . .
C34 C 0.3403(3) 0.8446(2) 0.8614(2) 0.0285(8) Uani 1 1 d . . . . .
C35 C 0.2822(4) 0.7774(3) 0.8411(3) 0.0522(11) Uani 1 1 d . . . . .
H35 H 0.210160 0.767212 0.874551 0.063 Uiso 1 1 calc R . . . .
C36 C 0.3287(4) 0.7249(3) 0.7720(2) 0.0514(11) Uani 1 1 d . . . . .
H36 H 0.287499 0.679771 0.759891 0.062 Uiso 1 1 calc R . . . .
C37 C 0.2886(3) 0.9025(3) 0.9361(2) 0.0341(9) Uani 1 1 d . . . . .
C38 C 0.4617(3) 0.7366(2) 0.4055(2) 0.0305(8) Uani 1 1 d . . . . .
C39 C 0.5489(3) 0.7705(3) 0.3435(2) 0.0398(9) Uani 1 1 d . . . . .
H39 H 0.628389 0.756993 0.352771 0.048 Uiso 1 1 calc R . . . .
C40 C 0.5197(3) 0.8239(3) 0.2683(2) 0.0403(9) Uani 1 1 d . . . . .
H40 H 0.579428 0.846504 0.228163 0.048 Uiso 1 1 calc R . . . .
C41 C 0.4021(3) 0.8439(2) 0.2526(2) 0.0312(8) Uani 1 1 d . . . . .
C42 C 0.3145(3) 0.8087(3) 0.3146(2) 0.0401(9) Uani 1 1 d . . . . .
H42 H 0.235205 0.820518 0.304972 0.048 Uiso 1 1 calc R . . . .
C43 C 0.3445(3) 0.7566(3) 0.3901(2) 0.0398(9) Uani 1 1 d . . . . .
H43 H 0.284817 0.734846 0.430926 0.048 Uiso 1 1 calc R . . . .
C44 C 0.3707(3) 0.9031(2) 0.1721(2) 0.0327(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.208(2) 1_465 ?
Mn1 O4 2.201(2) 1_464 ?
Mn1 O5 2.429(3) 1_554 ?
Mn1 O6 2.473(3) 1_554 ?
Mn1 O8 2.146(2) . ?
Mn1 O9 2.411(2) 2_675 ?
Mn1 O10 2.213(2) . ?
Mn2 O5 2.194(2) 2_676 ?
Mn2 O5 2.194(2) 1_554 ?
Mn2 O7 2.092(2) 2_675 ?
Mn2 O7 2.092(2) . ?
Mn2 O9 2.169(2) . ?
Mn2 O9 2.169(2) 2_675 ?
O1 C23 1.250(4) . ?
O2 C23 1.247(4) . ?
O3 C30 1.250(4) . ?
O4 C30 1.267(4) . ?
O5 C37 1.253(4) . ?
O6 C37 1.250(4) . ?
O7 C44 1.251(4) . ?
O8 C44 1.248(4) . ?
O9 H9A 0.8527 . ?
O9 H9B 0.8516 . ?
O10 H10A 0.8453 . ?
O10 H10B 0.8453 . ?
C1 C2 1.376(5) . ?
C1 C14 1.417(4) . ?
C1 C17 1.487(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(5) . ?
C3 C11 1.410(4) . ?
C3 C24 1.492(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(4) . ?
C4 C11 1.412(4) . ?
C5 H5 0.9300 . ?
C5 C12 1.430(4) . ?
C6 C7 1.391(4) . ?
C6 C12 1.406(4) . ?
C6 C31 1.508(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(4) . ?
C8 C13 1.417(4) . ?
C8 C38 1.499(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.350(5) . ?
C9 C13 1.436(4) . ?
C10 H10 0.9300 . ?
C10 C14 1.437(4) . ?
C11 C16 1.433(4) . ?
C12 C15 1.427(4) . ?
C13 C15 1.419(4) . ?
C14 C16 1.426(4) . ?
C15 C16 1.432(4) . ?
C17 C18 1.382(5) . ?
C17 C22 1.388(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(5) . ?
C20 C21 1.378(5) . ?
C20 C23 1.506(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(5) . ?
C22 H22 0.9300 . ?
C24 C25 1.403(5) . ?
C24 C29 1.385(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(5) . ?
C27 C28 1.388(5) . ?
C27 C30 1.499(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(5) . ?
C29 H29 0.9300 . ?
C31 C32 1.375(5) . ?
C31 C36 1.364(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.395(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(5) . ?
C34 C35 1.372(5) . ?
C34 C37 1.501(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(5) . ?
C36 H36 0.9300 . ?
C38 C39 1.389(5) . ?
C38 C43 1.379(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(5) . ?
C41 C42 1.401(5) . ?
C41 C44 1.495(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(5) . ?
C43 H43 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 Mn1 O5 150.99(9) 1_465 1_554 ?
O1 Mn1 O6 156.25(9) 1_465 1_554 ?
O1 Mn1 O9 82.57(8) 1_465 2_675 ?
O1 Mn1 O10 78.54(8) 1_465 . ?
O4 Mn1 O1 91.69(9) 1_464 1_465 ?
O4 Mn1 O5 89.46(9) 1_464 1_554 ?
O4 Mn1 O6 86.30(8) 1_464 1_554 ?
O4 Mn1 O9 86.45(8) 1_464 2_675 ?
O4 Mn1 O10 85.93(8) 1_464 . ?
O5 Mn1 O6 52.74(8) 1_554 1_554 ?
O8 Mn1 O1 89.38(9) . 1_465 ?
O8 Mn1 O4 178.91(9) . 1_464 ?
O8 Mn1 O5 89.69(9) . 1_554 ?
O8 Mn1 O6 92.64(9) . 1_554 ?
O8 Mn1 O9 93.88(8) . 2_675 ?
O8 Mn1 O10 94.10(8) . . ?
O9 Mn1 O5 68.56(8) 2_675 1_554 ?
O9 Mn1 O6 120.84(8) 2_675 1_554 ?
O10 Mn1 O5 130.44(8) . 1_554 ?
O10 Mn1 O6 77.71(8) . 1_554 ?
O10 Mn1 O9 159.38(8) . 2_675 ?
O5 Mn2 O5 180.00(12) 1_554 2_676 ?
O7 Mn2 O5 90.01(11) . 2_676 ?
O7 Mn2 O5 89.99(11) 2_675 2_676 ?
O7 Mn2 O5 89.99(11) . 1_554 ?
O7 Mn2 O5 90.01(11) 2_675 1_554 ?
O7 Mn2 O7 180.0 . 2_675 ?
O7 Mn2 O9 88.25(10) . 2_675 ?
O7 Mn2 O9 91.75(10) . . ?
O7 Mn2 O9 91.75(10) 2_675 2_675 ?
O7 Mn2 O9 88.25(10) 2_675 . ?
O9 Mn2 O5 77.33(9) 2_675 1_554 ?
O9 Mn2 O5 102.67(9) . 1_554 ?
O9 Mn2 O5 102.67(9) 2_675 2_676 ?
O9 Mn2 O5 77.33(9) . 2_676 ?
O9 Mn2 O9 180.0 2_675 . ?
C23 O1 Mn1 132.2(2) . 1_645 ?
C30 O4 Mn1 131.6(2) . 1_646 ?
Mn2 O5 Mn1 98.81(9) 1_556 1_556 ?
C37 O5 Mn1 94.1(2) . 1_556 ?
C37 O5 Mn2 158.1(2) . 1_556 ?
C37 O6 Mn1 92.1(2) . 1_556 ?
C44 O7 Mn2 140.9(2) . . ?
C44 O8 Mn1 128.1(2) . . ?
Mn1 O9 H9A 99.9 2_675 . ?
Mn1 O9 H9B 98.8 2_675 . ?
Mn2 O9 Mn1 100.06(9) . 2_675 ?
Mn2 O9 H9A 108.8 . . ?
Mn2 O9 H9B 131.1 . . ?
H9A O9 H9B 111.7 . . ?
Mn1 O10 H10A 104.7 . . ?
Mn1 O10 H10B 117.8 . . ?
H10A O10 H10B 112.7 . . ?
C2 C1 C14 119.1(3) . . ?
C2 C1 C17 118.0(3) . . ?
C14 C1 C17 122.9(3) . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.5(3) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C11 119.5(3) . . ?
C2 C3 C24 116.4(3) . . ?
C11 C3 C24 124.1(3) . . ?
C5 C4 H4 118.6 . . ?
C5 C4 C11 122.8(3) . . ?
C11 C4 H4 118.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C12 120.3(3) . . ?
C12 C5 H5 119.8 . . ?
C7 C6 C12 119.6(3) . . ?
C7 C6 C31 118.6(3) . . ?
C12 C6 C31 121.6(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.3(3) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C13 119.5(3) . . ?
C7 C8 C38 119.3(3) . . ?
C13 C8 C38 120.9(3) . . ?
C10 C9 H9 119.4 . . ?
C10 C9 C13 121.2(3) . . ?
C13 C9 H9 119.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C14 121.2(3) . . ?
C14 C10 H10 119.4 . . ?
C3 C11 C4 123.2(3) . . ?
C3 C11 C16 118.2(3) . . ?
C4 C11 C16 118.5(3) . . ?
C6 C12 C5 121.8(3) . . ?
C6 C12 C15 119.2(3) . . ?
C15 C12 C5 118.9(3) . . ?
C8 C13 C9 121.7(3) . . ?
C8 C13 C15 119.1(3) . . ?
C15 C13 C9 119.2(3) . . ?
C1 C14 C10 122.4(3) . . ?
C1 C14 C16 118.7(3) . . ?
C16 C14 C10 118.9(3) . . ?
C12 C15 C16 120.1(3) . . ?
C13 C15 C12 120.2(3) . . ?
C13 C15 C16 119.7(3) . . ?
C14 C16 C11 121.0(3) . . ?
C14 C16 C15 119.5(3) . . ?
C15 C16 C11 119.4(3) . . ?
C18 C17 C1 119.8(3) . . ?
C18 C17 C22 117.2(3) . . ?
C22 C17 C1 122.9(3) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 C23 119.6(3) . . ?
C21 C20 C23 121.7(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 121.9(3) . . ?
C21 C22 H22 119.0 . . ?
O1 C23 C20 118.5(3) . . ?
O2 C23 O1 124.9(3) . . ?
O2 C23 C20 116.6(3) . . ?
C25 C24 C3 122.9(3) . . ?
C29 C24 C3 119.9(3) . . ?
C29 C24 C25 117.1(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C30 122.1(3) . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 C30 118.9(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.0 . . ?
C28 C29 C24 122.1(3) . . ?
C28 C29 H29 119.0 . . ?
O3 C30 O4 124.7(3) . . ?
O3 C30 C27 117.4(3) . . ?
O4 C30 C27 117.9(3) . . ?
C32 C31 C6 118.8(3) . . ?
C36 C31 C6 122.8(3) . . ?
C36 C31 C32 118.3(3) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C37 121.1(3) . . ?
C35 C34 C33 117.8(3) . . ?
C35 C34 C37 121.1(3) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 121.3(3) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O5 C37 C34 119.1(3) . . ?
O6 C37 O5 120.9(3) . . ?
O6 C37 C34 119.9(3) . . ?
C39 C38 C8 119.9(3) . . ?
C43 C38 C8 121.7(3) . . ?
C43 C38 C39 118.4(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 118.2(3) . . ?
C40 C41 C44 120.2(3) . . ?
C42 C41 C44 121.6(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C42 120.8(3) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
O7 C44 C41 114.7(3) . . ?
O8 C44 O7 126.0(3) . . ?
O8 C44 C41 119.3(3) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.036 0.000 0.500 512 113 ' '
2 -0.072 0.500 0.000 555 118 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.772
