# Electronic Supplementary Material (ESI) for Nanoscale.
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2175171'
loop_
_audit_author_name
_audit_author_address
'Xinde Duan'
;Nanjing University
China
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H62 Mn N8 O26'
_chemical_formula_weight         1390.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.5317(19)
_cell_length_b                   14.206(3)
_cell_length_c                   14.536(3)
_cell_angle_alpha                107.443(6)
_cell_angle_beta                 92.616(7)
_cell_angle_gamma                94.610(8)
_cell_volume                     1475.0(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3783
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.72

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             723
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.324
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8185.
The λ/2 correction factor is 0.00150.
;
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12768
_diffrn_reflns_av_unetI/netI     0.1356
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6670
_reflns_number_gt                3745
_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.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+0.8918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6670
_refine_ls_number_parameters     474
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_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
Mn1 Mn 0.000000 0.500000 0.000000 0.0274(3) Uani 1 2 d S . P . .
O6 O 0.6477(4) 0.63425(18) 0.49797(16) 0.0296(7) Uani 1 1 d D . . . .
O11 O 0.1907(4) 0.02076(19) 0.47713(17) 0.0321(7) Uani 1 1 d D . . . .
O5 O 0.7057(4) 0.41670(19) 0.24632(16) 0.0381(8) Uani 1 1 d . . . . .
O9 O 0.4150(4) 0.0435(2) 0.23562(17) 0.0410(8) Uani 1 1 d . . . . .
O7 O 0.6799(5) 0.70048(19) 0.68198(17) 0.0402(8) Uani 1 1 d D . . . .
O12 O 0.1849(4) 0.0664(2) 0.65306(18) 0.0391(8) Uani 1 1 d . . . . .
O4 O 0.6270(4) 0.56551(19) 0.32235(17) 0.0390(8) Uani 1 1 d . . . . .
O10 O 0.2023(4) -0.0222(2) 0.30189(17) 0.0433(9) Uani 1 1 d D . . . .
O3 O 0.5140(5) 0.6237(2) 0.17197(18) 0.0437(8) Uani 1 1 d D . . . .
O8 O 0.7961(4) 0.61187(19) 0.76348(17) 0.0406(8) Uani 1 1 d . . . . .
O13 O 0.3836(4) 0.1790(2) 0.74952(17) 0.0449(9) Uani 1 1 d . . . . .
N3 N 0.1006(5) 0.8065(2) 0.00681(19) 0.0272(8) Uani 1 1 d . . . . .
N4 N 0.0335(5) 0.6610(2) 0.0268(2) 0.0340(9) Uani 1 1 d . . . . .
O1 O 0.1935(5) 0.5153(2) 0.1209(2) 0.0595(11) Uani 1 1 d D . . . .
N1 N 0.3629(4) 1.1327(2) 0.00950(19) 0.0258(8) Uani 1 1 d . . . . .
O2 O -0.2187(6) 0.5066(2) 0.0987(2) 0.0539(10) Uani 1 1 d D . . . .
N2 N 0.4987(5) 1.2584(2) 0.1181(2) 0.0336(9) Uani 1 1 d . . . . .
C13 C 0.5840(5) 0.1498(2) 0.4206(2) 0.0236(9) Uani 1 1 d . . . . .
H13 H 0.638737 0.155517 0.366220 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7062(5) 0.5487(2) 0.5033(2) 0.0205(9) Uani 1 1 d . . . . .
C6 C 0.8115(5) 0.3665(2) 0.5158(2) 0.0206(9) Uani 1 1 d . . . . .
C7 C 0.7725(5) 0.3822(3) 0.4278(2) 0.0241(9) Uani 1 1 d . . . . .
H7A H 0.780426 0.330224 0.371624 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7516(5) 0.5373(2) 0.5931(2) 0.0227(9) Uani 1 1 d . . . . .
C15 C 0.3384(5) 0.0805(2) 0.4882(2) 0.0216(9) Uani 1 1 d . . . . .
C23 C 0.2646(5) 1.0383(2) -0.0398(2) 0.0240(9) Uani 1 1 d . . . . .
C14 C 0.4258(5) 0.0903(2) 0.4075(2) 0.0218(9) Uani 1 1 d . . . . .
C11 C 0.6660(5) 0.2017(2) 0.5110(2) 0.0213(9) Uani 1 1 d . . . . .
C17 C 0.5750(5) 0.1942(2) 0.5896(2) 0.0240(9) Uani 1 1 d . . . . .
H17 H 0.623711 0.229914 0.651312 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4156(5) 0.1362(2) 0.5805(2) 0.0229(9) Uani 1 1 d . . . . .
C2 C 0.7229(5) 0.4704(3) 0.4187(2) 0.0237(9) Uani 1 1 d . . . . .
C27 C 0.1347(5) 0.8805(2) -0.0404(2) 0.0243(9) Uani 1 1 d . . . . .
C5 C 0.8027(5) 0.4467(3) 0.5975(2) 0.0248(9) Uani 1 1 d . . . . .
H5 H 0.832151 0.439633 0.657765 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8462(5) 0.2641(3) 0.5229(2) 0.0239(9) Uani 1 1 d . . . . .
C19 C 0.3274(6) 0.1297(3) 0.6676(3) 0.0306(10) Uani 1 1 d . . . . .
C1 C 0.6817(6) 0.4835(3) 0.3219(2) 0.0289(10) Uani 1 1 d . . . . .
C8 C 0.7449(6) 0.6177(3) 0.6852(2) 0.0281(10) Uani 1 1 d . . . . .
C24 C 0.2017(6) 1.0205(3) -0.1342(2) 0.0325(11) Uani 1 1 d . . . . .
H24 H 0.226532 1.067183 -0.166149 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0653(6) 0.8619(3) -0.1346(2) 0.0316(11) Uani 1 1 d . . . . .
H26 H -0.004466 0.803028 -0.166370 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2357(5) 0.9686(2) 0.0087(2) 0.0235(9) Uani 1 1 d . . . . .
H28 H 0.282359 0.980635 0.071964 0.028 Uiso 1 1 calc R U . . .
C18 C 0.3488(6) 0.0361(3) 0.3085(2) 0.0284(10) Uani 1 1 d . . . . .
C31 C 0.0536(6) 0.7094(3) -0.0366(2) 0.0329(11) Uani 1 1 d . . . . .
H31 H 0.037298 0.680116 -0.103186 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1016(6) 0.9325(3) -0.1804(2) 0.0343(11) Uani 1 1 d . . . . .
H25 H 0.057317 0.920234 -0.244098 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9478(6) 0.2714(3) 0.6188(3) 0.0335(10) Uani 1 1 d . . . . .
H9A H 1.061009 0.309620 0.624048 0.050 Uiso 1 1 calc R U . . .
H9B H 0.966802 0.206122 0.620992 0.050 Uiso 1 1 calc R U . . .
H9C H 0.879363 0.303217 0.671417 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4186(6) 1.1691(3) 0.1024(2) 0.0314(11) Uani 1 1 d . . . . .
H22 H 0.403268 1.136562 0.148704 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9661(6) 0.2129(3) 0.4433(3) 0.0343(10) Uani 1 1 d . . . . .
H10A H 0.914727 0.212117 0.381435 0.051 Uiso 1 1 calc R U . . .
H10B H 0.975382 0.146032 0.443928 0.051 Uiso 1 1 calc R U . . .
H10C H 1.082819 0.248528 0.455171 0.051 Uiso 1 1 calc R U . . .
C30 C 0.0677(7) 0.7308(3) 0.1153(3) 0.0445(14) Uani 1 1 d . . . . .
H30 H 0.062513 0.718240 0.174334 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1099(7) 0.8206(3) 0.1042(2) 0.0399(13) Uani 1 1 d . . . . .
H29 H 0.139376 0.880153 0.153103 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4101(7) 1.2046(3) -0.0335(3) 0.0514(15) Uani 1 1 d . . . . .
H21 H 0.387598 1.199702 -0.098303 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4940(7) 1.2824(3) 0.0350(3) 0.0475(14) Uani 1 1 d . . . . .
H20 H 0.540370 1.341868 0.026894 0.057 Uiso 1 1 calc R U . . .
H2 H 0.544(7) 1.299(4) 0.175(3) 0.071 Uiso 1 1 d . U . . .
H6 H 0.623(7) 0.622(4) 0.4376(11) 0.071 Uiso 1 1 d D U . . .
H7 H 0.643(7) 0.697(4) 0.6249(16) 0.071 Uiso 1 1 d D U . . .
H11 H 0.177(7) 0.033(4) 0.5376(11) 0.071 Uiso 1 1 d D U . . .
H10 H 0.174(7) -0.016(4) 0.3597(15) 0.071 Uiso 1 1 d D U . . .
H3A H 0.533(4) 0.601(2) 0.2194(15) 0.071 Uiso 1 1 d D U . . .
H3B H 0.535(7) 0.6866(8) 0.192(2) 0.071 Uiso 1 1 d D U . . .
H1A H 0.183(5) 0.482(3) 0.160(3) 0.071 Uiso 1 1 d D U . . .
H1B H 0.299(3) 0.544(3) 0.129(3) 0.071 Uiso 1 1 d D U . . .
H2A H -0.285(4) 0.553(2) 0.109(3) 0.071 Uiso 1 1 d D U . . .
H2B H -0.122(3) 0.525(3) 0.135(3) 0.071 Uiso 1 1 d 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
Mn1 O1 2.179(3) 2_565 ?
Mn1 O1 2.179(3) . ?
Mn1 N4 2.193(3) 2_565 ?
Mn1 N4 2.193(3) . ?
Mn1 O2 2.223(4) 2_565 ?
Mn1 O2 2.223(4) . ?
Mn1 H2B 2.15(5) . ?
O6 C3 1.348(4) . ?
O6 H6 0.850(10) . ?
O11 C15 1.316(4) . ?
O11 H11 0.857(10) . ?
O5 C1 1.249(4) . ?
O9 C18 1.221(4) . ?
O7 C8 1.323(5) . ?
O7 H7 0.850(10) . ?
O12 C19 1.310(5) . ?
O4 C1 1.265(5) . ?
O10 C18 1.307(4) . ?
O10 H10 0.857(10) . ?
O3 H3A 0.856(10) . ?
O3 H3B 0.852(10) . ?
O8 C8 1.212(4) . ?
O13 C19 1.223(4) . ?
N3 C31 1.345(4) . ?
N3 C29 1.367(4) . ?
N3 C27 1.430(4) . ?
N4 C31 1.311(4) . ?
N4 C30 1.367(4) . ?
O1 H1A 0.853(10) . ?
O1 H1B 0.852(10) . ?
N1 C22 1.327(4) . ?
N1 C21 1.380(4) . ?
N1 C23 1.441(4) . ?
O2 H2A 0.846(10) . ?
O2 H2B 0.851(10) . ?
N2 C22 1.311(4) . ?
N2 C20 1.350(5) . ?
N2 H2 0.89(4) . ?
C13 C14 1.376(5) . ?
C13 C11 1.386(5) . ?
C13 H13 0.9300 . ?
C3 C4 1.394(5) . ?
C3 C2 1.408(5) . ?
C6 C5 1.385(5) . ?
C6 C7 1.386(5) . ?
C6 C12 1.531(5) . ?
C7 C2 1.377(5) . ?
C7 H7A 0.9300 . ?
C4 C5 1.392(5) . ?
C4 C8 1.483(5) . ?
C15 C16 1.408(5) . ?
C15 C14 1.408(5) . ?
C23 C24 1.373(5) . ?
C23 C28 1.386(5) . ?
C14 C18 1.479(5) . ?
C11 C17 1.386(4) . ?
C11 C12 1.533(5) . ?
C17 C16 1.378(5) . ?
C17 H17 0.9300 . ?
C16 C19 1.479(5) . ?
C2 C1 1.496(5) . ?
C27 C26 1.384(5) . ?
C27 C28 1.384(5) . ?
C5 H5 0.9300 . ?
C12 C9 1.530(5) . ?
C12 C10 1.542(5) . ?
C24 C25 1.371(5) . ?
C24 H24 0.9300 . ?
C26 C25 1.376(5) . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C31 H31 0.9300 . ?
C25 H25 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C22 H22 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C30 C29 1.347(5) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
C21 C20 1.335(5) . ?
C21 H21 0.9300 . ?
C20 H20 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 O1 180.00(11) 2_565 . ?
O1 Mn1 N4 89.98(12) 2_565 2_565 ?
O1 Mn1 N4 90.02(12) . 2_565 ?
O1 Mn1 N4 90.02(12) 2_565 . ?
O1 Mn1 N4 89.98(12) . . ?
N4 Mn1 N4 180.00(3) 2_565 . ?
O1 Mn1 O2 89.37(15) 2_565 2_565 ?
O1 Mn1 O2 90.63(15) . 2_565 ?
N4 Mn1 O2 93.81(12) 2_565 2_565 ?
N4 Mn1 O2 86.19(12) . 2_565 ?
O1 Mn1 O2 90.63(15) 2_565 . ?
O1 Mn1 O2 89.37(15) . . ?
N4 Mn1 O2 86.19(12) 2_565 . ?
N4 Mn1 O2 93.81(12) . . ?
O2 Mn1 O2 180.0 2_565 . ?
O1 Mn1 H2B 112.4(4) 2_565 . ?
O1 Mn1 H2B 67.6(4) . . ?
N4 Mn1 H2B 91.2(12) 2_565 . ?
N4 Mn1 H2B 88.8(12) . . ?
O2 Mn1 H2B 157.6(3) 2_565 . ?
O2 Mn1 H2B 22.4(3) . . ?
C3 O6 H6 103(4) . . ?
C15 O11 H11 96(3) . . ?
C8 O7 H7 112(4) . . ?
C18 O10 H10 107(3) . . ?
H3A O3 H3B 108.9(16) . . ?
C31 N3 C29 106.8(3) . . ?
C31 N3 C27 126.3(3) . . ?
C29 N3 C27 126.9(3) . . ?
C31 N4 C30 105.5(3) . . ?
C31 N4 Mn1 128.0(2) . . ?
C30 N4 Mn1 125.7(2) . . ?
Mn1 O1 H1A 123(3) . . ?
Mn1 O1 H1B 126(2) . . ?
H1A O1 H1B 108.9(17) . . ?
C22 N1 C21 107.2(3) . . ?
C22 N1 C23 128.2(3) . . ?
C21 N1 C23 124.5(3) . . ?
Mn1 O2 H2A 120(3) . . ?
Mn1 O2 H2B 74(3) . . ?
H2A O2 H2B 110.7(17) . . ?
C22 N2 C20 109.5(3) . . ?
C22 N2 H2 126(3) . . ?
C20 N2 H2 125(3) . . ?
C14 C13 C11 123.3(3) . . ?
C14 C13 H13 118.4 . . ?
C11 C13 H13 118.4 . . ?
O6 C3 C4 120.0(3) . . ?
O6 C3 C2 120.6(3) . . ?
C4 C3 C2 119.4(3) . . ?
C5 C6 C7 116.2(3) . . ?
C5 C6 C12 121.8(3) . . ?
C7 C6 C12 121.8(3) . . ?
C2 C7 C6 123.7(3) . . ?
C2 C7 H7A 118.1 . . ?
C6 C7 H7A 118.1 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C8 118.1(3) . . ?
C3 C4 C8 122.6(3) . . ?
O11 C15 C16 121.6(3) . . ?
O11 C15 C14 120.9(3) . . ?
C16 C15 C14 117.5(3) . . ?
C24 C23 C28 122.0(3) . . ?
C24 C23 N1 118.3(3) . . ?
C28 C23 N1 119.7(3) . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 C18 119.8(3) . . ?
C15 C14 C18 120.2(3) . . ?
C17 C11 C13 116.0(3) . . ?
C17 C11 C12 122.2(3) . . ?
C13 C11 C12 121.8(3) . . ?
C16 C17 C11 123.1(3) . . ?
C16 C17 H17 118.5 . . ?
C11 C17 H17 118.5 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 C19 120.3(3) . . ?
C15 C16 C19 119.6(3) . . ?
C7 C2 C3 118.6(3) . . ?
C7 C2 C1 121.7(3) . . ?
C3 C2 C1 119.7(3) . . ?
C26 C27 C28 121.5(3) . . ?
C26 C27 N3 118.9(3) . . ?
C28 C27 N3 119.6(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C9 C12 C6 111.6(3) . . ?
C9 C12 C11 110.9(3) . . ?
C6 C12 C11 108.3(3) . . ?
C9 C12 C10 105.6(3) . . ?
C6 C12 C10 110.5(3) . . ?
C11 C12 C10 109.9(3) . . ?
O13 C19 O12 120.6(3) . . ?
O13 C19 C16 122.9(3) . . ?
O12 C19 C16 116.5(3) . . ?
O5 C1 O4 123.5(3) . . ?
O5 C1 C2 120.3(4) . . ?
O4 C1 C2 116.2(3) . . ?
O8 C8 O7 118.1(3) . . ?
O8 C8 C4 123.7(4) . . ?
O7 C8 C4 118.2(3) . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C27 C28 C23 117.6(3) . . ?
C27 C28 H28 121.2 . . ?
C23 C28 H28 121.2 . . ?
O9 C18 O10 120.3(3) . . ?
O9 C18 C14 123.5(3) . . ?
O10 C18 C14 116.3(3) . . ?
N4 C31 N3 111.5(3) . . ?
N4 C31 H31 124.2 . . ?
N3 C31 H31 124.2 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C22 N1 108.7(3) . . ?
N2 C22 H22 125.6 . . ?
N1 C22 H22 125.6 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C29 C30 N4 110.0(3) . . ?
C29 C30 H30 125.0 . . ?
N4 C30 H30 125.0 . . ?
C30 C29 N3 106.2(3) . . ?
C30 C29 H29 126.9 . . ?
N3 C29 H29 126.9 . . ?
C20 C21 N1 107.4(3) . . ?
C20 C21 H21 126.3 . . ?
N1 C21 H21 126.3 . . ?
C21 C20 N2 107.0(3) . . ?
C21 C20 H20 126.5 . . ?
N2 C20 H20 126.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C6 C7 C2 -1.7(6) . . . . ?
C12 C6 C7 C2 173.2(4) . . . . ?
O6 C3 C4 C5 176.6(3) . . . . ?
C2 C3 C4 C5 -3.7(5) . . . . ?
O6 C3 C4 C8 -2.3(6) . . . . ?
C2 C3 C4 C8 177.4(3) . . . . ?
C22 N1 C23 C24 172.2(4) . . . . ?
C21 N1 C23 C24 -4.9(7) . . . . ?
C22 N1 C23 C28 -7.6(7) . . . . ?
C21 N1 C23 C28 175.3(4) . . . . ?
C11 C13 C14 C15 0.4(6) . . . . ?
C11 C13 C14 C18 -178.9(4) . . . . ?
O11 C15 C14 C13 -177.2(4) . . . . ?
C16 C15 C14 C13 2.4(5) . . . . ?
O11 C15 C14 C18 2.1(6) . . . . ?
C16 C15 C14 C18 -178.3(4) . . . . ?
C14 C13 C11 C17 -2.8(6) . . . . ?
C14 C13 C11 C12 177.5(4) . . . . ?
C13 C11 C17 C16 2.3(6) . . . . ?
C12 C11 C17 C16 -177.9(4) . . . . ?
C11 C17 C16 C15 0.4(6) . . . . ?
C11 C17 C16 C19 178.6(4) . . . . ?
O11 C15 C16 C17 176.8(4) . . . . ?
C14 C15 C16 C17 -2.8(6) . . . . ?
O11 C15 C16 C19 -1.4(6) . . . . ?
C14 C15 C16 C19 179.0(3) . . . . ?
C6 C7 C2 C3 -1.6(6) . . . . ?
C6 C7 C2 C1 -179.8(3) . . . . ?
O6 C3 C2 C7 -176.1(3) . . . . ?
C4 C3 C2 C7 4.3(5) . . . . ?
O6 C3 C2 C1 2.2(5) . . . . ?
C4 C3 C2 C1 -177.4(3) . . . . ?
C31 N3 C27 C26 21.1(7) . . . . ?
C29 N3 C27 C26 -159.2(4) . . . . ?
C31 N3 C27 C28 -159.0(4) . . . . ?
C29 N3 C27 C28 20.7(7) . . . . ?
C7 C6 C5 C4 2.3(5) . . . . ?
C12 C6 C5 C4 -172.6(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C8 C4 C5 C6 179.3(3) . . . . ?
C5 C6 C12 C9 -25.4(5) . . . . ?
C7 C6 C12 C9 160.0(3) . . . . ?
C5 C6 C12 C11 96.9(4) . . . . ?
C7 C6 C12 C11 -77.7(4) . . . . ?
C5 C6 C12 C10 -142.6(4) . . . . ?
C7 C6 C12 C10 42.8(5) . . . . ?
C17 C11 C12 C9 27.6(5) . . . . ?
C13 C11 C12 C9 -152.7(4) . . . . ?
C17 C11 C12 C6 -95.1(4) . . . . ?
C13 C11 C12 C6 84.6(4) . . . . ?
C17 C11 C12 C10 144.1(4) . . . . ?
C13 C11 C12 C10 -36.2(5) . . . . ?
C17 C16 C19 O13 4.7(6) . . . . ?
C15 C16 C19 O13 -177.1(4) . . . . ?
C17 C16 C19 O12 -174.2(4) . . . . ?
C15 C16 C19 O12 4.0(6) . . . . ?
C7 C2 C1 O5 -5.9(6) . . . . ?
C3 C2 C1 O5 175.9(3) . . . . ?
C7 C2 C1 O4 175.8(4) . . . . ?
C3 C2 C1 O4 -2.4(5) . . . . ?
C5 C4 C8 O8 6.6(6) . . . . ?
C3 C4 C8 O8 -174.5(4) . . . . ?
C5 C4 C8 O7 -173.5(4) . . . . ?
C3 C4 C8 O7 5.4(6) . . . . ?
C28 C23 C24 C25 2.5(7) . . . . ?
N1 C23 C24 C25 -177.3(4) . . . . ?
C28 C27 C26 C25 1.4(7) . . . . ?
N3 C27 C26 C25 -178.7(4) . . . . ?
C26 C27 C28 C23 0.2(6) . . . . ?
N3 C27 C28 C23 -179.7(4) . . . . ?
C24 C23 C28 C27 -2.2(6) . . . . ?
N1 C23 C28 C27 177.6(4) . . . . ?
C13 C14 C18 O9 -2.8(6) . . . . ?
C15 C14 C18 O9 177.9(4) . . . . ?
C13 C14 C18 O10 177.2(4) . . . . ?
C15 C14 C18 O10 -2.2(6) . . . . ?
C30 N4 C31 N3 0.6(5) . . . . ?
Mn1 N4 C31 N3 -169.4(3) . . . . ?
C29 N3 C31 N4 -0.4(5) . . . . ?
C27 N3 C31 N4 179.4(4) . . . . ?
C23 C24 C25 C26 -0.8(7) . . . . ?
C27 C26 C25 C24 -1.1(7) . . . . ?
C20 N2 C22 N1 0.9(5) . . . . ?
C21 N1 C22 N2 -0.7(5) . . . . ?
C23 N1 C22 N2 -178.3(4) . . . . ?
C31 N4 C30 C29 -0.6(6) . . . . ?
Mn1 N4 C30 C29 169.7(3) . . . . ?
N4 C30 C29 N3 0.4(6) . . . . ?
C31 N3 C29 C30 -0.1(5) . . . . ?
C27 N3 C29 C30 -179.8(4) . . . . ?
C22 N1 C21 C20 0.3(6) . . . . ?
C23 N1 C21 C20 177.9(4) . . . . ?
N1 C21 C20 N2 0.3(6) . . . . ?
C22 N2 C20 C21 -0.7(6) . . . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.074

