# Electronic Supplementary Material (ESI) 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2277540'
loop_
_audit_author_name
_audit_author_address
'Wei Wu'
;Beijing University of technology
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H112 Mn2 O12'
_chemical_formula_weight         1327.53

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7021(3)
_cell_length_b                   22.3914(11)
_cell_length_c                   23.6873(16)
_cell_angle_alpha                112.516(5)
_cell_angle_beta                 90.520(4)
_cell_angle_gamma                99.496(4)
_cell_volume                     3710.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8702
_cell_measurement_theta_min      3.9480
_cell_measurement_theta_max      72.8970

_exptl_crystal_description       thin-plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.221
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1688
_diffrn_reflns_number            45260
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.501
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_full        67.074
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             12769
_reflns_number_gt                8346
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12769
_refine_ls_number_parameters     659
_refine_ls_number_restraints     685
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.1303
_refine_ls_wR_factor_ref         0.3550
_refine_ls_wR_factor_gt          0.3258
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7375(10) 0.6605(4) 0.7238(3) 0.0384(19) Uani 1 1 d . U . . .
C2 C 0.7307(9) 0.5961(4) 0.6711(4) 0.041(2) Uani 1 1 d . U . . .
C3 C 0.8764(11) 0.5891(4) 0.6375(4) 0.045(2) Uani 1 1 d . U . . .
H3 H 0.974744 0.622661 0.649556 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8780(10) 0.5317(4) 0.5853(3) 0.0377(18) Uani 1 1 d . U . . .
H4 H 0.979686 0.526053 0.564484 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7288(10) 0.4837(4) 0.5651(3) 0.0375(18) Uani 1 1 d . U . . .
C6 C 0.5796(10) 0.4898(4) 0.5981(3) 0.0332(17) Uani 1 1 d . U . . .
H6 H 0.479720 0.456855 0.584700 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5809(9) 0.5458(4) 0.6515(3) 0.0356(18) Uani 1 1 d . U . . .
C8 C 0.7246(9) 0.4240(4) 0.5068(3) 0.039(2) Uani 1 1 d . U . . .
C9 C 0.8592(10) 0.3875(4) 0.4995(3) 0.0383(19) Uani 1 1 d . U . . .
H9 H 0.948591 0.399936 0.530639 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8598(10) 0.3326(4) 0.4459(3) 0.0388(19) Uani 1 1 d . U . . .
C11 C 0.7274(10) 0.3156(4) 0.3992(4) 0.044(2) Uani 1 1 d . U . . .
C12 C 0.5937(10) 0.3507(4) 0.4080(3) 0.042(2) Uani 1 1 d . U . . .
H12 H 0.503103 0.337794 0.377212 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5891(10) 0.4055(4) 0.4620(3) 0.044(2) Uani 1 1 d . U . . .
H13 H 0.496877 0.428829 0.467450 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7259(10) 0.2614(4) 0.3365(3) 0.043(2) Uani 1 1 d . U . . .
C21 C 0.2531(9) 0.8119(4) 0.8700(3) 0.042(2) Uani 1 1 d . U . . .
C22 C 0.3967(9) 0.8453(4) 0.9221(3) 0.0389(19) Uani 1 1 d . U . . .
C23 C 0.5629(10) 0.8301(4) 0.9221(3) 0.0370(18) Uani 1 1 d . U . . .
C24 C 0.6906(9) 0.8679(3) 0.9701(3) 0.0348(18) Uani 1 1 d . U . . .
H24 H 0.801620 0.856577 0.969610 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6538(9) 0.9223(4) 1.0187(4) 0.040(2) Uani 1 1 d . U . . .
C26 C 0.4831(10) 0.9353(4) 1.0199(3) 0.050(2) Uani 1 1 d . U . . .
H26 H 0.453116 0.969487 1.053392 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3575(10) 0.8980(4) 0.9719(3) 0.050(2) Uani 1 1 d . U . . .
H27 H 0.245058 0.908267 0.973021 0.060 Uiso 1 1 calc R U . . .
C28 C 0.7977(9) 0.9680(4) 1.0661(3) 0.0378(19) Uani 1 1 d . U . . .
C29 C 0.9696(10) 0.9676(4) 1.0540(4) 0.045(2) Uani 1 1 d . U . . .
H29 H 0.999157 0.935066 1.018999 0.054 Uiso 1 1 calc R U . . .
C30 C 1.1031(10) 1.0164(4) 1.0946(4) 0.049(2) Uani 1 1 d . U . . .
H30 H 1.220380 1.015724 1.085830 0.059 Uiso 1 1 calc R U . . .
C31 C 1.0642(9) 1.0654(4) 1.1471(3) 0.0374(19) Uani 1 1 d . U . . .
C32 C 0.8877(9) 1.0624(3) 1.1602(3) 0.0341(17) Uani 1 1 d . U . . .
C33 C 0.7549(9) 1.0151(4) 1.1206(3) 0.0370(19) Uani 1 1 d . U . . .
H33 H 0.637898 1.014535 1.129999 0.044 Uiso 1 1 calc R U . . .
C34 C 1.2135(9) 1.1185(4) 1.1847(3) 0.0382(19) Uani 1 1 d . U . . .
C51 C 0.2879(9) 0.5033(4) 0.6679(4) 0.050(2) Uani 1 1 d D U . . .
H51A H 0.317827 0.461507 0.664006 0.060 Uiso 1 1 calc R U . . .
H51B H 0.239587 0.498760 0.628250 0.060 Uiso 1 1 calc R U . . .
C52 C 0.1548(10) 0.5217(5) 0.7141(4) 0.050(2) Uani 1 1 d D U . . .
H52A H 0.121440 0.562327 0.716085 0.060 Uiso 1 1 calc R U . . .
H52B H 0.207721 0.529406 0.754186 0.060 Uiso 1 1 calc R U . . .
C53 C -0.0094(10) 0.4686(5) 0.6986(5) 0.063(3) Uani 1 1 d D U . . .
H53A H -0.063097 0.461916 0.658954 0.076 Uiso 1 1 calc R U . . .
H53B H 0.025453 0.427772 0.695215 0.076 Uiso 1 1 calc R U . . .
C54 C -0.1450(11) 0.4840(6) 0.7448(5) 0.072(3) Uani 1 1 d D U . . .
H54A H -0.092497 0.489152 0.784095 0.087 Uiso 1 1 calc R U . . .
H54B H -0.176385 0.525778 0.749331 0.087 Uiso 1 1 calc R U . . .
C55 C -0.3104(12) 0.4331(7) 0.7286(7) 0.103(4) Uani 1 1 d D U . . .
H55A H -0.361085 0.427729 0.688994 0.123 Uiso 1 1 calc R U . . .
H55B H -0.277979 0.391513 0.724201 0.123 Uiso 1 1 calc R U . . .
C56 C -0.4499(14) 0.4463(9) 0.7728(8) 0.126(5) Uani 1 1 d D U . . .
H56A H -0.487298 0.486522 0.775312 0.151 Uiso 1 1 calc R U . . .
H56B H -0.397144 0.454382 0.812974 0.151 Uiso 1 1 calc R U . . .
C57 C -0.6115(15) 0.3937(9) 0.7588(9) 0.154(7) Uani 1 1 d D U . . .
H57A H -0.575309 0.353236 0.756098 0.185 Uiso 1 1 calc R U . . .
H57B H -0.666554 0.385939 0.719047 0.185 Uiso 1 1 calc R U . . .
C58 C -0.7470(17) 0.4097(11) 0.8056(10) 0.188(8) Uani 1 1 d D U . . .
H58A H -0.787689 0.449188 0.807585 0.226 Uiso 1 1 calc R U . . .
H58B H -0.692911 0.418260 0.845757 0.226 Uiso 1 1 calc R U . . .
C59 C -0.9091(18) 0.3514(12) 0.7885(12) 0.213(9) Uani 1 1 d D U . . .
H59A H -0.870575 0.312273 0.788529 0.255 Uiso 1 1 calc R U . . .
H59B H -0.961908 0.341622 0.747939 0.255 Uiso 1 1 calc R U . . .
C60 C -1.049(2) 0.3726(13) 0.8378(13) 0.221(10) Uani 1 1 d D U . . .
H60A H -1.081947 0.413421 0.840096 0.265 Uiso 1 1 calc R U . . .
H60B H -1.000381 0.378822 0.877988 0.265 Uiso 1 1 calc R U . . .
C61 C -1.217(2) 0.3144(13) 0.8156(14) 0.245(11) Uani 1 1 d D U . . .
H61A H -1.265909 0.308586 0.775559 0.294 Uiso 1 1 calc R U . . .
H61B H -1.183234 0.273540 0.812741 0.294 Uiso 1 1 calc R U . . .
C62 C -1.357(3) 0.3346(16) 0.8649(16) 0.294(16) Uani 1 1 d D U . . .
H62A H -1.460297 0.300659 0.853060 0.441 Uiso 1 1 calc R U . . .
H62B H -1.306736 0.340198 0.904210 0.441 Uiso 1 1 calc R U . . .
H62C H -1.389020 0.375078 0.867204 0.441 Uiso 1 1 calc R U . . .
C71 C 1.1240(11) 0.3136(5) 0.4840(4) 0.051(2) Uani 1 1 d D U . . .
H71A H 1.073847 0.317107 0.522283 0.061 Uiso 1 1 calc R U . . .
H71B H 1.193103 0.356029 0.489403 0.061 Uiso 1 1 calc R U . . .
C72 C 1.2399(12) 0.2616(5) 0.4656(5) 0.059(3) Uani 1 1 d D U . . .
H72A H 1.291114 0.258675 0.427589 0.070 Uiso 1 1 calc R U . . .
H72B H 1.169802 0.219077 0.459312 0.070 Uiso 1 1 calc R U . . .
C73 C 1.3873(12) 0.2806(6) 0.5169(5) 0.074(3) Uani 1 1 d D U . . .
H73A H 1.455887 0.323216 0.522653 0.089 Uiso 1 1 calc R U . . .
H73B H 1.333815 0.284842 0.554878 0.089 Uiso 1 1 calc R U . . .
C74 C 1.5114(14) 0.2311(7) 0.5041(7) 0.102(4) Uani 1 1 d D U . . .
H74A H 1.564657 0.226261 0.465992 0.122 Uiso 1 1 calc R U . . .
H74B H 1.444305 0.188598 0.499415 0.122 Uiso 1 1 calc R U . . .
C75 C 1.6567(15) 0.2534(8) 0.5562(7) 0.122(5) Uani 1 1 d D U . . .
H75A H 1.720727 0.296451 0.561184 0.146 Uiso 1 1 calc R U . . .
H75B H 1.601930 0.257920 0.593979 0.146 Uiso 1 1 calc R U . . .
C76 C 1.7875(17) 0.2073(9) 0.5465(9) 0.146(6) Uani 1 1 d D U . . .
H76A H 1.844854 0.203320 0.509242 0.175 Uiso 1 1 calc R U . . .
H76B H 1.724322 0.164022 0.541137 0.175 Uiso 1 1 calc R U . . .
C77 C 1.9283(19) 0.2313(10) 0.6003(9) 0.168(7) Uani 1 1 d D U . . .
H77A H 1.870735 0.236368 0.637692 0.202 Uiso 1 1 calc R U . . .
H77B H 1.993402 0.274112 0.604973 0.202 Uiso 1 1 calc R U . . .
C78 C 2.058(2) 0.1840(11) 0.5913(10) 0.184(8) Uani 1 1 d D U . . .
H78A H 1.991506 0.141180 0.586178 0.220 Uiso 1 1 calc R U . . .
H78B H 2.114424 0.179066 0.553781 0.220 Uiso 1 1 calc R U . . .
C79 C 2.199(2) 0.2057(13) 0.6438(11) 0.191(8) Uani 1 1 d D U . . .
H79A H 2.263071 0.248896 0.649089 0.229 Uiso 1 1 calc R U . . .
H79B H 2.141382 0.210300 0.680996 0.229 Uiso 1 1 calc R U . . .
C80 C 2.333(2) 0.1610(12) 0.6370(12) 0.192(9) Uani 1 1 d D U . . .
H80A H 2.384340 0.153112 0.598134 0.231 Uiso 1 1 calc R U . . .
H80B H 2.271663 0.119048 0.635893 0.231 Uiso 1 1 calc R U . . .
C81 C 2.482(3) 0.1889(13) 0.6886(12) 0.206(10) Uani 1 1 d D U . . .
H81A H 2.548137 0.229413 0.688078 0.247 Uiso 1 1 calc R U . . .
H81B H 2.430351 0.199369 0.727733 0.247 Uiso 1 1 calc R U . . .
C82 C 2.607(3) 0.1419(12) 0.6833(13) 0.201(12) Uani 1 1 d D U . . .
H82A H 2.697374 0.161747 0.716644 0.302 Uiso 1 1 calc R U . . .
H82B H 2.543130 0.101973 0.684797 0.302 Uiso 1 1 calc R U . . .
H82C H 2.660955 0.132027 0.645128 0.302 Uiso 1 1 calc R U . . .
C91 C 0.6919(13) 0.7311(5) 0.8856(4) 0.064(2) Uani 1 1 d D U . . .
H91A H 0.800177 0.754834 0.910994 0.076 Uiso 1 1 calc R U . . .
H91B H 0.724139 0.700687 0.847077 0.076 Uiso 1 1 calc R U . . .
C92 C 0.587(2) 0.6928(11) 0.9163(11) 0.107(6) Uani 0.6 1 d D U P . .
H92A H 0.645830 0.657472 0.915546 0.128 Uiso 0.6 1 calc R U P . .
H92B H 0.580824 0.721108 0.958836 0.128 Uiso 0.6 1 calc R U P . .
C93 C 0.406(3) 0.6647(12) 0.8871(13) 0.106(7) Uani 0.5 1 d D U P . .
H93A H 0.415528 0.641491 0.843614 0.127 Uiso 0.5 1 calc R U P . .
H93B H 0.346826 0.701038 0.891614 0.127 Uiso 0.5 1 calc R U P . .
C94 C 0.291(4) 0.6195(16) 0.9087(19) 0.130(15) Uani 0.4 1 d D U P . .
C111 C 0.7232(14) 1.0901(5) 1.2512(4) 0.066(3) Uani 1 1 d D U . . .
H11A H 0.613958 1.065794 1.226629 0.080 Uiso 1 1 calc R U . . .
H11B H 0.695747 1.129188 1.283295 0.080 Uiso 1 1 calc R U . . .
C112 C 0.787(3) 1.0491(10) 1.2805(9) 0.089(5) Uani 0.6 1 d D U P . .
H11C H 0.790484 1.006039 1.249275 0.107 Uiso 0.6 1 calc R U P . .
H11D H 0.703133 1.043151 1.309207 0.107 Uiso 0.6 1 calc R U P . .
C113 C 0.965(3) 1.0784(18) 1.3137(14) 0.128(12) Uani 0.5 1 d D U P . .
O1 O 0.2964(6) 0.7795(3) 0.8162(2) 0.0455(15) Uani 1 1 d . U . . .
O2 O 0.1007(6) 0.8190(3) 0.8778(2) 0.0436(14) Uani 1 1 d . U . . .
O3 O 0.6037(7) 0.7776(3) 0.8732(2) 0.0447(14) Uani 1 1 d . U . . .
O4 O 1.3684(6) 1.1107(2) 1.1760(2) 0.0402(14) Uani 1 1 d . U . . .
O5 O 1.1812(6) 1.1742(2) 1.2199(2) 0.0400(14) Uani 1 1 d . U . . .
O6 O 0.8444(7) 1.1109(3) 1.2124(2) 0.0462(15) Uani 1 1 d . U . . .
O7 O 0.5988(7) 0.6836(3) 0.7367(2) 0.0442(14) Uani 1 1 d . U . . .
O8 O 0.8874(7) 0.6875(3) 0.7533(3) 0.0506(17) Uani 1 1 d . U . . .
O9 O 0.4414(7) 0.5532(3) 0.6876(2) 0.0465(15) Uani 1 1 d . U . . .
O10 O 0.5769(7) 0.2326(3) 0.3082(2) 0.0473(16) Uani 1 1 d . U . . .
O11 O 0.8728(7) 0.2499(3) 0.3147(2) 0.0465(15) Uani 1 1 d . U . . .
O12 O 0.9864(7) 0.2940(3) 0.4360(2) 0.0455(15) Uani 1 1 d . U . . .
Mn1 Mn 0.54015(14) 0.77687(6) 0.77483(5) 0.0396(4) Uani 1 1 d . U . . .
Mn2 Mn 0.95843(14) 0.22014(6) 0.22770(5) 0.0396(4) Uani 1 1 d . 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
C1 O7 1.252(9) . ?
C1 O8 1.272(9) . ?
C1 C2 1.495(9) . ?
C2 C3 1.377(11) . ?
C2 C7 1.406(10) . ?
C3 C4 1.403(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(11) . ?
C5 C8 1.505(9) . ?
C6 C7 1.397(9) . ?
C6 H6 0.9300 . ?
C7 O9 1.372(9) . ?
C8 C13 1.374(10) . ?
C8 C9 1.396(10) . ?
C9 C10 1.390(9) . ?
C9 H9 0.9300 . ?
C10 O12 1.370(9) . ?
C10 C11 1.393(10) . ?
C11 C12 1.366(11) . ?
C11 C14 1.515(9) . ?
C12 C13 1.399(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O10 1.262(9) . ?
C14 O11 1.272(9) . ?
C21 O2 1.217(9) . ?
C21 O1 1.281(9) . ?
C21 C22 1.517(10) . ?
C21 Mn2 2.607(8) 2_666 ?
C22 C23 1.378(11) . ?
C22 C27 1.391(10) . ?
C23 O3 1.381(8) . ?
C23 C24 1.394(9) . ?
C24 C25 1.392(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(10) . ?
C25 C28 1.503(9) . ?
C26 C27 1.383(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.358(10) . ?
C28 C33 1.402(9) . ?
C29 C30 1.408(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.393(10) . ?
C31 C34 1.499(10) . ?
C32 O6 1.384(8) . ?
C32 C33 1.383(9) . ?
C33 H33 0.9300 . ?
C34 O4 1.242(9) . ?
C34 O5 1.274(8) . ?
C34 Mn1 2.606(8) 2_777 ?
C51 O9 1.421(9) . ?
C51 C52 1.494(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.520(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.501(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.500(11) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.491(13) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.503(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.513(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.57(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.59(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.60(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.59(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C71 O12 1.433(9) . ?
C71 C72 1.518(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.538(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.527(12) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.531(13) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.516(13) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.532(14) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.530(14) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.520(19) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.517(19) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C81 1.54(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.515(19) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C91 O3 1.448(11) . ?
C91 C92 1.475(13) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 C93 1.471(13) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 C94 1.478(13) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C111 O6 1.462(12) . ?
C111 C112 1.482(16) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C112 C113 1.493(18) . ?
C112 H11C 0.9700 . ?
C112 H11D 0.9700 . ?
O1 Mn1 2.124(5) . ?
O1 Mn2 2.215(5) 2_666 ?
O2 Mn2 2.322(5) 2_666 ?
O3 Mn1 2.370(6) . ?
O4 Mn1 2.311(5) 2_777 ?
O5 Mn2 2.117(5) 1_566 ?
O5 Mn1 2.221(5) 2_777 ?
O6 Mn2 2.344(6) 1_566 ?
O7 Mn1 2.064(5) . ?
O8 Mn2 2.088(6) 2_766 ?
O10 Mn1 2.077(6) 2_666 ?
O11 Mn2 2.060(6) . ?

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 C1 O8 124.6(6) . . ?
O7 C1 C2 119.3(6) . . ?
O8 C1 C2 116.1(6) . . ?
C3 C2 C7 119.1(6) . . ?
C3 C2 C1 116.7(7) . . ?
C7 C2 C1 123.9(7) . . ?
C2 C3 C4 120.7(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.8(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 C8 120.4(7) . . ?
C6 C5 C8 119.1(7) . . ?
C5 C6 C7 119.5(7) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
O9 C7 C6 122.3(6) . . ?
O9 C7 C2 117.4(6) . . ?
C6 C7 C2 120.3(7) . . ?
C13 C8 C9 120.8(6) . . ?
C13 C8 C5 120.3(7) . . ?
C9 C8 C5 118.8(6) . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
O12 C10 C9 123.3(6) . . ?
O12 C10 C11 117.5(6) . . ?
C9 C10 C11 119.1(7) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 C14 116.6(7) . . ?
C10 C11 C14 123.6(7) . . ?
C11 C12 C13 121.9(7) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C12 118.1(7) . . ?
C8 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
O10 C14 O11 124.4(6) . . ?
O10 C14 C11 116.9(6) . . ?
O11 C14 C11 118.6(6) . . ?
O2 C21 O1 119.9(7) . . ?
O2 C21 C22 121.0(6) . . ?
O1 C21 C22 118.9(6) . . ?
O2 C21 Mn2 62.9(4) . 2_666 ?
O1 C21 Mn2 58.1(4) . 2_666 ?
C22 C21 Mn2 165.0(7) . 2_666 ?
C23 C22 C27 118.5(6) . . ?
C23 C22 C21 125.4(6) . . ?
C27 C22 C21 116.0(6) . . ?
C22 C23 O3 119.3(6) . . ?
C22 C23 C24 120.8(6) . . ?
O3 C23 C24 119.9(6) . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 118.1(6) . . ?
C26 C25 C28 121.2(6) . . ?
C24 C25 C28 120.6(6) . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C22 121.0(7) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C29 C28 C33 119.7(6) . . ?
C29 C28 C25 120.0(6) . . ?
C33 C28 C25 120.1(6) . . ?
C28 C29 C30 119.9(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 121.7(7) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 117.2(6) . . ?
C30 C31 C34 117.8(7) . . ?
C32 C31 C34 125.0(6) . . ?
O6 C32 C33 119.6(6) . . ?
O6 C32 C31 118.6(6) . . ?
C33 C32 C31 121.8(6) . . ?
C32 C33 C28 119.7(6) . . ?
C32 C33 H33 120.2 . . ?
C28 C33 H33 120.2 . . ?
O4 C34 O5 120.0(7) . . ?
O4 C34 C31 119.9(6) . . ?
O5 C34 C31 119.5(6) . . ?
O4 C34 Mn1 62.5(4) . 2_777 ?
O5 C34 Mn1 58.4(4) . 2_777 ?
C31 C34 Mn1 163.4(6) . 2_777 ?
O9 C51 C52 108.7(6) . . ?
O9 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
O9 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 C53 112.1(7) . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C52 114.1(8) . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C55 C54 C53 114.4(11) . . ?
C55 C54 H54A 108.6 . . ?
C53 C54 H54A 108.6 . . ?
C55 C54 H54B 108.6 . . ?
C53 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
C56 C55 C54 116.5(13) . . ?
C56 C55 H55A 108.2 . . ?
C54 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
C54 C55 H55B 108.2 . . ?
H55A C55 H55B 107.3 . . ?
C55 C56 C57 116.8(15) . . ?
C55 C56 H56A 108.1 . . ?
C57 C56 H56A 108.1 . . ?
C55 C56 H56B 108.1 . . ?
C57 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
C56 C57 C58 114.3(15) . . ?
C56 C57 H57A 108.7 . . ?
C58 C57 H57A 108.7 . . ?
C56 C57 H57B 108.7 . . ?
C58 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 C59 111.0(17) . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C59 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 C60 108(2) . . ?
C58 C59 H59A 110.0 . . ?
C60 C59 H59A 110.0 . . ?
C58 C59 H59B 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 C61 106(2) . . ?
C59 C60 H60A 110.5 . . ?
C61 C60 H60A 110.5 . . ?
C59 C60 H60B 110.5 . . ?
C61 C60 H60B 110.5 . . ?
H60A C60 H60B 108.6 . . ?
C62 C61 C60 107(2) . . ?
C62 C61 H61A 110.3 . . ?
C60 C61 H61A 110.3 . . ?
C62 C61 H61B 110.3 . . ?
C60 C61 H61B 110.3 . . ?
H61A C61 H61B 108.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O12 C71 C72 107.6(6) . . ?
O12 C71 H71A 110.2 . . ?
C72 C71 H71A 110.2 . . ?
O12 C71 H71B 110.2 . . ?
C72 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C71 C72 C73 108.8(8) . . ?
C71 C72 H72A 109.9 . . ?
C73 C72 H72A 109.9 . . ?
C71 C72 H72B 109.9 . . ?
C73 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
C74 C73 C72 113.6(10) . . ?
C74 C73 H73A 108.8 . . ?
C72 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
C72 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 C75 111.1(12) . . ?
C73 C74 H74A 109.4 . . ?
C75 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
C75 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 C74 114.4(14) . . ?
C76 C75 H75A 108.7 . . ?
C74 C75 H75A 108.7 . . ?
C76 C75 H75B 108.7 . . ?
C74 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
C75 C76 C77 112.3(15) . . ?
C75 C76 H76A 109.2 . . ?
C77 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
C77 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C76 C77 C78 112.3(15) . . ?
C76 C77 H77A 109.1 . . ?
C78 C77 H77A 109.1 . . ?
C76 C77 H77B 109.1 . . ?
C78 C77 H77B 109.1 . . ?
H77A C77 H77B 107.9 . . ?
C79 C78 C77 114.2(17) . . ?
C79 C78 H78A 108.7 . . ?
C77 C78 H78A 108.7 . . ?
C79 C78 H78B 108.7 . . ?
C77 C78 H78B 108.7 . . ?
H78A C78 H78B 107.6 . . ?
C80 C79 C78 117(2) . . ?
C80 C79 H79A 108.2 . . ?
C78 C79 H79A 108.2 . . ?
C80 C79 H79B 108.2 . . ?
C78 C79 H79B 108.2 . . ?
H79A C79 H79B 107.3 . . ?
C79 C80 C81 114(2) . . ?
C79 C80 H80A 108.8 . . ?
C81 C80 H80A 108.8 . . ?
C79 C80 H80B 108.8 . . ?
C81 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C82 C81 C80 113(2) . . ?
C82 C81 H81A 109.0 . . ?
C80 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C80 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O3 C91 C92 114.8(11) . . ?
O3 C91 H91A 108.6 . . ?
C92 C91 H91A 108.6 . . ?
O3 C91 H91B 108.6 . . ?
C92 C91 H91B 108.6 . . ?
H91A C91 H91B 107.5 . . ?
C93 C92 C91 112.5(15) . . ?
C93 C92 H92A 109.1 . . ?
C91 C92 H92A 109.1 . . ?
C93 C92 H92B 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C92 C93 C94 118.9(17) . . ?
C92 C93 H93A 107.6 . . ?
C94 C93 H93A 107.6 . . ?
C92 C93 H93B 107.6 . . ?
C94 C93 H93B 107.6 . . ?
H93A C93 H93B 107.0 . . ?
O6 C111 C112 116.2(11) . . ?
O6 C111 H11A 108.2 . . ?
C112 C111 H11A 108.2 . . ?
O6 C111 H11B 108.2 . . ?
C112 C111 H11B 108.2 . . ?
H11A C111 H11B 107.4 . . ?
C111 C112 C113 112.9(16) . . ?
C111 C112 H11C 109.0 . . ?
C113 C112 H11C 109.0 . . ?
C111 C112 H11D 109.0 . . ?
C113 C112 H11D 109.0 . . ?
H11C C112 H11D 107.8 . . ?
C21 O1 Mn1 133.4(4) . . ?
C21 O1 Mn2 92.5(4) . 2_666 ?
Mn1 O1 Mn2 125.2(3) . 2_666 ?
C21 O2 Mn2 89.2(5) . 2_666 ?
C23 O3 C91 118.7(6) . . ?
C23 O3 Mn1 115.6(5) . . ?
C91 O3 Mn1 125.5(4) . . ?
C34 O4 Mn1 89.1(4) . 2_777 ?
C34 O5 Mn2 133.5(4) . 1_566 ?
C34 O5 Mn1 92.4(4) . 2_777 ?
Mn2 O5 Mn1 125.3(3) 1_566 2_777 ?
C32 O6 C111 117.6(6) . . ?
C32 O6 Mn2 116.9(5) . 1_566 ?
C111 O6 Mn2 125.3(5) . 1_566 ?
C1 O7 Mn1 135.1(5) . . ?
C1 O8 Mn2 131.3(6) . 2_766 ?
C7 O9 C51 118.1(5) . . ?
C14 O10 Mn1 132.9(6) . 2_666 ?
C14 O11 Mn2 134.1(5) . . ?
C10 O12 C71 116.5(5) . . ?
O7 Mn1 O10 91.7(2) . 2_666 ?
O7 Mn1 O1 113.1(2) . . ?
O10 Mn1 O1 92.7(2) 2_666 . ?
O7 Mn1 O5 93.5(2) . 2_777 ?
O10 Mn1 O5 106.4(2) 2_666 2_777 ?
O1 Mn1 O5 146.91(18) . 2_777 ?
O7 Mn1 O4 150.1(2) . 2_777 ?
O10 Mn1 O4 102.6(2) 2_666 2_777 ?
O1 Mn1 O4 92.5(2) . 2_777 ?
O5 Mn1 O4 57.45(17) 2_777 2_777 ?
O7 Mn1 O3 88.6(2) . . ?
O10 Mn1 O3 166.2(2) 2_666 . ?
O1 Mn1 O3 74.6(2) . . ?
O5 Mn1 O3 87.4(2) 2_777 . ?
O4 Mn1 O3 83.5(2) 2_777 . ?
O7 Mn1 C34 121.8(2) . 2_777 ?
O10 Mn1 C34 109.4(3) 2_666 2_777 ?
O1 Mn1 C34 118.9(2) . 2_777 ?
O5 Mn1 C34 29.24(19) 2_777 2_777 ?
O4 Mn1 C34 28.5(2) 2_777 2_777 ?
O3 Mn1 C34 81.9(2) . 2_777 ?
O11 Mn2 O8 91.9(2) . 2_766 ?
O11 Mn2 O5 112.6(2) . 1_544 ?
O8 Mn2 O5 93.1(2) 2_766 1_544 ?
O11 Mn2 O1 94.2(2) . 2_666 ?
O8 Mn2 O1 106.0(2) 2_766 2_666 ?
O5 Mn2 O1 146.63(18) 1_544 2_666 ?
O11 Mn2 O2 150.3(2) . 2_666 ?
O8 Mn2 O2 101.8(2) 2_766 2_666 ?
O5 Mn2 O2 92.98(19) 1_544 2_666 ?
O1 Mn2 O2 56.87(18) 2_666 2_666 ?
O11 Mn2 O6 89.2(2) . 1_544 ?
O8 Mn2 O6 167.2(2) 2_766 1_544 ?
O5 Mn2 O6 74.7(2) 1_544 1_544 ?
O1 Mn2 O6 86.6(2) 2_666 1_544 ?
O2 Mn2 O6 83.1(2) 2_666 1_544 ?
O11 Mn2 C21 122.6(2) . 2_666 ?
O8 Mn2 C21 109.1(3) 2_766 2_666 ?
O5 Mn2 C21 118.5(2) 1_544 2_666 ?
O1 Mn2 C21 29.4(2) 2_666 2_666 ?
O2 Mn2 C21 27.8(2) 2_666 2_666 ?
O6 Mn2 C21 80.8(2) 1_544 2_666 ?

_refine_diff_density_max         2.331
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.139




