# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_JLNU-104
_database_code_depnum_ccdc_archive 'CCDC 2167660'
loop_
_audit_author_name
_audit_author_address
'Wei Jiang'
;Jilin Normal University
China
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        JLNU-104
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H76 Mn3 N3 O25.50'
_chemical_formula_weight         1688.28

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'
O O 0.0106 0.0060 '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'

_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                   10.269(7)
_cell_length_b                   10.620(6)
_cell_length_c                   18.045(12)
_cell_angle_alpha                100.310(12)
_cell_angle_beta                 95.681(12)
_cell_angle_gamma                108.820(11)
_cell_volume                     1806(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    37
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      15

_exptl_crystal_description       colorless
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             874
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  multi-scan
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11939
_diffrn_reflns_av_unetI/netI     0.1541
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         27.860
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8022
_reflns_number_gt                4087
_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       ' Bruker XSCANS'
_computing_cell_refinement       ' Bruker XSCANS'
_computing_data_reduction        ' Bruker SHELXTL'
_computing_structure_solution    ' Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0564P)²+18.5406P] 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         8022
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.1264
_refine_ls_wR_factor_ref         0.3393
_refine_ls_wR_factor_gt          0.3214
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_restrained_S_all      1.237
_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 0.7460(10) 0.0749(10) -0.8704(5) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.7662(10) 0.0709(11) -0.7867(5) 0.032(2) Uani 1 1 d . . . . .
C3 C 0.8451(10) 0.1923(11) -0.7345(6) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.8828 0.2725 -0.7510 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8665(11) 0.1914(11) -0.6571(5) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.9164 0.2721 -0.6215 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8140(10) 0.0711(10) -0.6332(5) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.7320(11) -0.0491(12) -0.6842(6) 0.043(3) Uani 1 1 d . . . . .
H6 H 0.6930 -0.1291 -0.6677 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7100(11) -0.0455(11) -0.7619(6) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.6555 -0.1249 -0.7973 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7723(10) -0.0172(11) -0.5186(5) 0.031(2) Uani 1 1 d . . . . .
H8A H 0.8251 -0.0070 -0.4689 0.037 Uiso 1 1 calc R U . . .
H8B H 0.7592 -0.1070 -0.5487 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6306(10) -0.0075(10) -0.5083(5) 0.028(2) Uani 1 1 d . . . . .
C10 C 0.5372(10) -0.1072(10) -0.4788(5) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.4091(10) -0.0963(10) -0.4719(5) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.3457 -0.1621 -0.4530 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5722(10) -0.2222(10) -0.4566(5) 0.029(2) Uani 1 1 d . . . . .
H12A H 0.4978 -0.2728 -0.4327 0.035 Uiso 1 1 calc R U . . .
H12B H 0.5763 -0.2835 -0.5024 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7058(10) -0.1207(10) -0.3293(5) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.5943(10) -0.1033(11) -0.2991(5) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.5074 -0.1303 -0.3297 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6129(10) -0.0441(11) -0.2209(5) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.5375 -0.0318 -0.2000 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7392(10) -0.0044(10) -0.1752(5) 0.031(2) Uani 1 1 d . . . . .
C17 C 0.8515(10) -0.0221(12) -0.2073(6) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.9389 0.0060 -0.1770 0.053 Uiso 1 1 calc R U . . .
C18 C 0.8338(11) -0.0810(12) -0.2836(6) 0.043(3) Uani 1 1 d . . . . .
H18 H 0.9089 -0.0942 -0.3044 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7625(11) 0.0703(11) -0.0933(5) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.6209(10) 0.3179(11) 0.1004(5) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.6503(10) 0.3988(10) 0.1807(5) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.7861(11) 0.4850(12) 0.2116(6) 0.042(3) Uani 1 1 d . . . . .
H22 H 0.8542 0.4921 0.1806 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8246(10) 0.5605(11) 0.2859(6) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.9173 0.6138 0.3053 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7222(10) 0.5552(11) 0.3314(5) 0.031(2) Uani 1 1 d . . . . .
C25 C 0.5863(11) 0.4719(12) 0.3001(6) 0.040(3) Uani 1 1 d . . . . .
H25 H 0.5166 0.4690 0.3296 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5506(11) 0.3931(11) 0.2264(6) 0.038(3) Uani 1 1 d . . . . .
H26 H 0.4588 0.3360 0.2079 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8852(10) 0.6906(10) 0.4472(5) 0.030(2) Uani 1 1 d . . . . .
H27A H 0.8873 0.7582 0.4917 0.036 Uiso 1 1 calc R U . . .
H27B H 0.9464 0.7373 0.4155 0.036 Uiso 1 1 calc R U . . .
C28 C 0.9400(10) 0.5891(10) 0.4727(5) 0.026(2) Uani 1 1 d . . . . .
C29 C 0.8709(10) 0.5009(10) 0.5182(5) 0.027(2) Uani 1 1 d . . . . .
C30 C 0.9317(10) 0.4144(10) 0.5428(5) 0.028(2) Uani 1 1 d . . . . .
H30 H 0.8843 0.3553 0.5714 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7336(10) 0.5073(11) 0.5384(5) 0.032(2) Uani 1 1 d . . . . .
H31A H 0.7488 0.5979 0.5683 0.038 Uiso 1 1 calc R U . . .
H31B H 0.6698 0.4927 0.4917 0.038 Uiso 1 1 calc R U . . .
C32 C 0.7229(9) 0.4297(10) 0.6580(5) 0.027(2) Uani 1 1 d . . . . .
C33 C 0.8082(11) 0.5560(11) 0.7008(6) 0.040(3) Uani 1 1 d . . . . .
H33 H 0.8343 0.6317 0.6790 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8543(10) 0.5664(11) 0.7778(5) 0.036(2) Uani 1 1 d . . . . .
H34 H 0.9090 0.6512 0.8084 0.043 Uiso 1 1 calc R U . . .
C35 C 0.8203(10) 0.4533(10) 0.8094(5) 0.032(2) Uani 1 1 d . . . . .
C36 C 0.7325(13) 0.3272(12) 0.7631(6) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.7073 0.2502 0.7838 0.057 Uiso 1 1 calc R U . . .
C37 C 0.6835(12) 0.3163(12) 0.6877(6) 0.045(3) Uani 1 1 d . . . . .
H37 H 0.6245 0.2329 0.6573 0.054 Uiso 1 1 calc R U . . .
C38 C 0.8768(10) 0.4653(12) 0.8925(5) 0.036(2) Uani 1 1 d . . . . .
O1 O 0.6500(7) -0.0244(7) -0.9160(4) 0.0376(17) Uani 1 1 d . . . . .
O2 O 0.8229(8) 0.1823(8) -0.8884(4) 0.0444(19) Uani 1 1 d . . . . .
O3 O 0.6605(7) 0.0892(8) -0.0656(4) 0.0380(18) Uani 1 1 d . . . . .
O4 O 0.8860(8) 0.1223(9) -0.0568(4) 0.054(2) Uani 1 1 d . . . . .
O5 O 0.5239(8) 0.2023(8) 0.0821(4) 0.048(2) Uani 1 1 d . . . . .
O6 O 0.6987(8) 0.3680(7) 0.0558(4) 0.0417(19) Uani 1 1 d . . . . .
O7 O 0.8340(10) 0.3630(10) 0.9178(4) 0.072(3) Uani 1 1 d . . . . .
O8 O 0.9587(9) 0.5794(8) 0.9289(4) 0.058(2) Uani 1 1 d . . . . .
O9 O 0.6706(7) 0.4086(7) 0.5807(3) 0.0338(16) Uani 1 1 d . . . . .
O10 O 0.7442(7) 0.6318(7) 0.4046(3) 0.0346(17) Uani 1 1 d . . . . .
O11 O 0.7025(7) -0.1801(7) -0.4049(3) 0.0341(17) Uani 1 1 d . . . . .
O12 O 0.8512(7) 0.0849(8) -0.5555(4) 0.0357(17) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.0000 0.0000 0.0314(5) Uani 1 2 d S . P . .
Mn2 Mn 0.84546(16) 0.28346(16) 0.01839(8) 0.0342(4) 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
C1 O1 1.273(10) . ?
C1 O2 1.277(11) . ?
C1 C2 1.514(12) . ?
C2 C7 1.360(15) . ?
C2 C3 1.395(14) . ?
C3 C4 1.394(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(14) . ?
C5 O12 1.384(11) . ?
C6 C7 1.409(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O12 1.441(11) . ?
C8 C9 1.518(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.382(13) 2_654 ?
C9 C10 1.405(14) . ?
C10 C11 1.374(13) . ?
C10 C12 1.487(13) . ?
C11 C9 1.381(13) 2_654 ?
C11 H11 0.9300 . ?
C12 O11 1.442(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.366(13) . ?
C13 O11 1.388(10) . ?
C13 C18 1.375(13) . ?
C14 C15 1.404(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(14) . ?
C16 C19 1.503(12) . ?
C17 C18 1.374(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O3 1.261(12) . ?
C19 O4 1.264(11) . ?
C19 Mn2 2.587(9) . ?
C20 O6 1.255(12) . ?
C20 O5 1.268(12) . ?
C20 C21 1.494(13) . ?
C21 C26 1.369(14) . ?
C21 C22 1.390(13) . ?
C22 C23 1.381(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(14) . ?
C23 H23 0.9300 . ?
C24 O10 1.377(10) . ?
C24 C25 1.385(14) . ?
C25 C26 1.381(14) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O10 1.449(11) . ?
C27 C28 1.486(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C30 1.384(13) 2_766 ?
C28 C29 1.420(14) . ?
C29 C30 1.375(13) . ?
C29 C31 1.510(13) . ?
C30 C28 1.384(13) 2_766 ?
C30 H30 0.9300 . ?
C31 O9 1.430(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.364(15) . ?
C32 C33 1.378(14) . ?
C32 O9 1.396(10) . ?
C33 C34 1.396(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.406(14) . ?
C35 C38 1.519(12) . ?
C36 C37 1.375(14) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 O7 1.222(13) . ?
C38 O8 1.247(12) . ?
O1 Mn1 2.161(6) 1_554 ?
O2 Mn2 2.145(8) 1_554 ?
O3 Mn1 2.191(7) . ?
O3 Mn2 2.438(7) . ?
O4 Mn2 2.164(8) . ?
O5 Mn1 2.307(7) . ?
O6 Mn2 2.096(8) . ?
O7 Mn2 2.142(8) 1_556 ?
O8 Mn2 2.075(7) 2_766 ?
Mn1 O1 2.161(6) 2_654 ?
Mn1 O1 2.161(6) 1_556 ?
Mn1 O3 2.190(7) 2_655 ?
Mn1 O5 2.307(7) 2_655 ?
Mn2 O8 2.075(7) 2_766 ?
Mn2 O7 2.142(8) 1_554 ?
Mn2 O2 2.145(8) 1_556 ?

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 C1 O2 125.4(8) . . ?
O1 C1 C2 118.0(9) . . ?
O2 C1 C2 116.5(8) . . ?
C7 C2 C3 120.2(9) . . ?
C7 C2 C1 122.2(9) . . ?
C3 C2 C1 117.6(9) . . ?
C4 C3 C2 118.9(10) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 O12 125.2(9) . . ?
C6 C5 C4 121.3(9) . . ?
O12 C5 C4 113.5(9) . . ?
C5 C6 C7 117.4(10) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C2 C7 C6 121.9(9) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O12 C8 C9 112.7(8) . . ?
O12 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
O12 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C11 C9 C10 119.3(9) 2_654 . ?
C11 C9 C8 121.5(9) 2_654 . ?
C10 C9 C8 119.2(9) . . ?
C11 C10 C9 117.3(9) . . ?
C11 C10 C12 120.3(10) . . ?
C9 C10 C12 122.4(9) . . ?
C10 C11 C9 123.4(10) . 2_654 ?
C10 C11 H11 118.3 . . ?
C9 C11 H11 118.3 2_654 . ?
O11 C12 C10 113.9(8) . . ?
O11 C12 H12A 108.8 . . ?
C10 C12 H12A 108.8 . . ?
O11 C12 H12B 108.8 . . ?
C10 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 O11 125.5(8) . . ?
C14 C13 C18 120.2(9) . . ?
O11 C13 C18 114.4(9) . . ?
C13 C14 C15 119.0(8) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 121.3(9) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 118.8(9) . . ?
C15 C16 C19 121.3(9) . . ?
C17 C16 C19 119.6(9) . . ?
C18 C17 C16 120.2(9) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.5(10) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
O3 C19 O4 122.3(9) . . ?
O3 C19 C16 118.9(8) . . ?
O4 C19 C16 118.5(9) . . ?
O3 C19 Mn2 69.0(5) . . ?
O4 C19 Mn2 56.5(5) . . ?
C16 C19 Mn2 155.2(8) . . ?
O6 C20 O5 124.3(9) . . ?
O6 C20 C21 116.8(9) . . ?
O5 C20 C21 118.9(10) . . ?
C26 C21 C22 117.5(9) . . ?
C26 C21 C20 123.7(9) . . ?
C22 C21 C20 118.7(9) . . ?
C23 C22 C21 123.1(10) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C22 C23 C24 118.7(9) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
O10 C24 C25 117.0(9) . . ?
O10 C24 C23 124.8(9) . . ?
C25 C24 C23 118.1(9) . . ?
C26 C25 C24 122.3(10) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C21 C26 C25 120.1(10) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O10 C27 C28 113.9(8) . . ?
O10 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
O10 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C30 C28 C29 117.5(9) 2_766 . ?
C30 C28 C27 119.8(9) 2_766 . ?
C29 C28 C27 122.5(9) . . ?
C30 C29 C28 119.1(9) . . ?
C30 C29 C31 122.6(9) . . ?
C28 C29 C31 118.3(8) . . ?
C29 C30 C28 123.4(10) . 2_766 ?
C29 C30 H30 118.3 . . ?
C28 C30 H30 118.3 2_766 . ?
O9 C31 C29 113.1(8) . . ?
O9 C31 H31A 109.0 . . ?
C29 C31 H31A 109.0 . . ?
O9 C31 H31B 109.0 . . ?
C29 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C37 C32 C33 122.9(9) . . ?
C37 C32 O9 115.0(9) . . ?
C33 C32 O9 122.1(9) . . ?
C32 C33 C34 117.6(10) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
C35 C34 C33 121.3(9) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.5(9) . . ?
C34 C35 C38 120.6(9) . . ?
C36 C35 C38 120.9(10) . . ?
C37 C36 C35 120.8(11) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C32 C37 C36 118.9(10) . . ?
C32 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
O7 C38 O8 126.2(10) . . ?
O7 C38 C35 116.7(9) . . ?
O8 C38 C35 117.1(10) . . ?
C1 O1 Mn1 123.8(6) . 1_554 ?
C1 O2 Mn2 141.4(6) . 1_554 ?
C19 O3 Mn1 141.5(7) . . ?
C19 O3 Mn2 82.1(5) . . ?
Mn1 O3 Mn2 109.3(3) . . ?
C19 O4 Mn2 94.3(6) . . ?
C20 O5 Mn1 132.4(7) . . ?
C20 O6 Mn2 120.9(7) . . ?
C38 O7 Mn2 143.9(7) . 1_556 ?
C38 O8 Mn2 153.3(9) . 2_766 ?
C32 O9 C31 119.8(7) . . ?
C24 O10 C27 118.7(7) . . ?
C13 O11 C12 117.5(7) . . ?
C5 O12 C8 119.4(8) . . ?
O1 Mn1 O1 180.0(4) 2_654 1_556 ?
O1 Mn1 O3 92.6(3) 2_654 2_655 ?
O1 Mn1 O3 87.4(3) 1_556 2_655 ?
O1 Mn1 O3 87.4(3) 2_654 . ?
O1 Mn1 O3 92.6(3) 1_556 . ?
O3 Mn1 O3 180.0 2_655 . ?
O1 Mn1 O5 92.8(3) 2_654 . ?
O1 Mn1 O5 87.2(3) 1_556 . ?
O3 Mn1 O5 83.8(3) 2_655 . ?
O3 Mn1 O5 96.2(3) . . ?
O1 Mn1 O5 87.2(3) 2_654 2_655 ?
O1 Mn1 O5 92.8(3) 1_556 2_655 ?
O3 Mn1 O5 96.2(3) 2_655 2_655 ?
O3 Mn1 O5 83.8(3) . 2_655 ?
O5 Mn1 O5 180.0 . 2_655 ?
O8 Mn2 O6 107.1(3) 2_766 . ?
O8 Mn2 O7 96.8(3) 2_766 1_554 ?
O6 Mn2 O7 89.0(4) . 1_554 ?
O8 Mn2 O2 92.5(3) 2_766 1_556 ?
O6 Mn2 O2 87.6(3) . 1_556 ?
O7 Mn2 O2 170.7(3) 1_554 1_556 ?
O8 Mn2 O4 104.9(3) 2_766 . ?
O6 Mn2 O4 147.8(3) . . ?
O7 Mn2 O4 83.8(4) 1_554 . ?
O2 Mn2 O4 94.6(3) 1_556 . ?
O8 Mn2 O3 161.9(3) 2_766 . ?
O6 Mn2 O3 90.8(3) . . ?
O7 Mn2 O3 80.4(3) 1_554 . ?
O2 Mn2 O3 91.1(3) 1_556 . ?
O4 Mn2 O3 57.1(3) . . ?
O8 Mn2 C19 133.1(4) 2_766 . ?
O6 Mn2 C19 118.8(3) . . ?
O7 Mn2 C19 75.5(3) 1_554 . ?
O2 Mn2 C19 98.7(3) 1_556 . ?
O4 Mn2 C19 29.2(3) . . ?
O3 Mn2 C19 28.9(3) . . ?

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
O1 C1 C2 C7 15.6(15) . . . . ?
O2 C1 C2 C7 -168.1(10) . . . . ?
O1 C1 C2 C3 -164.2(9) . . . . ?
O2 C1 C2 C3 12.2(14) . . . . ?
C7 C2 C3 C4 0.8(15) . . . . ?
C1 C2 C3 C4 -179.4(9) . . . . ?
C2 C3 C4 C5 2.0(15) . . . . ?
C3 C4 C5 C6 -4.1(16) . . . . ?
C3 C4 C5 O12 176.2(9) . . . . ?
O12 C5 C6 C7 -177.2(10) . . . . ?
C4 C5 C6 C7 3.1(16) . . . . ?
C3 C2 C7 C6 -1.8(17) . . . . ?
C1 C2 C7 C6 178.4(10) . . . . ?
C5 C6 C7 C2 -0.1(17) . . . . ?
O12 C8 C9 C11 -4.5(12) . . . 2_654 ?
O12 C8 C9 C10 174.8(7) . . . . ?
C11 C9 C10 C11 0.7(13) 2_654 . . . ?
C8 C9 C10 C11 -178.7(8) . . . . ?
C11 C9 C10 C12 179.8(8) 2_654 . . . ?
C8 C9 C10 C12 0.4(12) . . . . ?
C9 C10 C11 C9 -0.7(14) . . . 2_654 ?
C12 C10 C11 C9 -179.8(8) . . . 2_654 ?
C11 C10 C12 O11 -128.5(9) . . . . ?
C9 C10 C12 O11 52.4(11) . . . . ?
O11 C13 C14 C15 178.6(10) . . . . ?
C18 C13 C14 C15 0.3(16) . . . . ?
C13 C14 C15 C16 -0.2(16) . . . . ?
C14 C15 C16 C17 0.7(17) . . . . ?
C14 C15 C16 C19 174.4(10) . . . . ?
C15 C16 C17 C18 -1.2(18) . . . . ?
C19 C16 C17 C18 -175.0(11) . . . . ?
C16 C17 C18 C13 1.2(19) . . . . ?
C14 C13 C18 C17 -0.8(18) . . . . ?
O11 C13 C18 C17 -179.3(11) . . . . ?
C15 C16 C19 O3 4.2(16) . . . . ?
C17 C16 C19 O3 177.9(11) . . . . ?
C15 C16 C19 O4 -169.7(11) . . . . ?
C17 C16 C19 O4 4.0(16) . . . . ?
C15 C16 C19 Mn2 -98.4(18) . . . . ?
C17 C16 C19 Mn2 75(2) . . . . ?
O6 C20 C21 C26 151.9(10) . . . . ?
O5 C20 C21 C26 -30.6(15) . . . . ?
O6 C20 C21 C22 -28.3(14) . . . . ?
O5 C20 C21 C22 149.2(10) . . . . ?
C26 C21 C22 C23 2.0(17) . . . . ?
C20 C21 C22 C23 -177.8(11) . . . . ?
C21 C22 C23 C24 -2.9(18) . . . . ?
C22 C23 C24 O10 -175.5(10) . . . . ?
C22 C23 C24 C25 1.2(16) . . . . ?
O10 C24 C25 C26 178.3(10) . . . . ?
C23 C24 C25 C26 1.2(17) . . . . ?
C22 C21 C26 C25 0.6(16) . . . . ?
C20 C21 C26 C25 -179.6(10) . . . . ?
C24 C25 C26 C21 -2.2(17) . . . . ?
O10 C27 C28 C30 128.6(9) . . . 2_766 ?
O10 C27 C28 C29 -56.5(11) . . . . ?
C30 C28 C29 C30 -1.7(13) 2_766 . . . ?
C27 C28 C29 C30 -176.7(8) . . . . ?
C30 C28 C29 C31 177.6(8) 2_766 . . . ?
C27 C28 C29 C31 2.5(12) . . . . ?
C28 C29 C30 C28 1.8(14) . . . 2_766 ?
C31 C29 C30 C28 -177.4(8) . . . 2_766 ?
C30 C29 C31 O9 -4.0(12) . . . . ?
C28 C29 C31 O9 176.7(7) . . . . ?
C37 C32 C33 C34 -0.6(16) . . . . ?
O9 C32 C33 C34 179.7(9) . . . . ?
C32 C33 C34 C35 2.5(16) . . . . ?
C33 C34 C35 C36 -2.8(16) . . . . ?
C33 C34 C35 C38 177.2(10) . . . . ?
C34 C35 C36 C37 1.0(18) . . . . ?
C38 C35 C36 C37 -178.9(11) . . . . ?
C33 C32 C37 C36 -1.0(17) . . . . ?
O9 C32 C37 C36 178.7(10) . . . . ?
C35 C36 C37 C32 0.8(18) . . . . ?
C34 C35 C38 O7 174.9(11) . . . . ?
C36 C35 C38 O7 -5.2(16) . . . . ?
C34 C35 C38 O8 -2.9(15) . . . . ?
C36 C35 C38 O8 177.0(11) . . . . ?
O2 C1 O1 Mn1 -43.5(14) . . . 1_554 ?
C2 C1 O1 Mn1 132.5(8) . . . 1_554 ?
O1 C1 O2 Mn2 7.5(18) . . . 1_554 ?
C2 C1 O2 Mn2 -168.5(8) . . . 1_554 ?
O4 C19 O3 Mn1 -91.6(14) . . . . ?
C16 C19 O3 Mn1 94.8(12) . . . . ?
Mn2 C19 O3 Mn1 -111.3(9) . . . . ?
O4 C19 O3 Mn2 19.7(11) . . . . ?
C16 C19 O3 Mn2 -154.0(9) . . . . ?
O3 C19 O4 Mn2 -22.1(12) . . . . ?
C16 C19 O4 Mn2 151.5(9) . . . . ?
O6 C20 O5 Mn1 33.1(15) . . . . ?
C21 C20 O5 Mn1 -144.1(8) . . . . ?
O5 C20 O6 Mn2 -68.8(12) . . . . ?
C21 C20 O6 Mn2 108.5(9) . . . . ?
O8 C38 O7 Mn2 -1(2) . . . 1_556 ?
C35 C38 O7 Mn2 -178.4(11) . . . 1_556 ?
O7 C38 O8 Mn2 75(2) . . . 2_766 ?
C35 C38 O8 Mn2 -107.3(17) . . . 2_766 ?
C37 C32 O9 C31 -162.6(9) . . . . ?
C33 C32 O9 C31 17.2(13) . . . . ?
C29 C31 O9 C32 76.0(10) . . . . ?
C25 C24 O10 C27 163.4(9) . . . . ?
C23 C24 O10 C27 -19.8(14) . . . . ?
C28 C27 O10 C24 -72.1(11) . . . . ?
C14 C13 O11 C12 2.6(15) . . . . ?
C18 C13 O11 C12 -179.0(9) . . . . ?
C10 C12 O11 C13 74.3(11) . . . . ?
C6 C5 O12 C8 -18.7(14) . . . . ?
C4 C5 O12 C8 161.1(8) . . . . ?
C9 C8 O12 C5 -74.2(10) . . . . ?

_refine_diff_density_max         1.432
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.157



