# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_a01_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2004735'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2020-08-24 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            'C132 H123 Mn18 N18 O73'
_chemical_formula_weight         4118.40

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   24.293(8)
_cell_length_b                   24.293(8)
_cell_length_c                   9.537(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4874(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9544
_cell_measurement_theta_min      2.3425
_cell_measurement_theta_max      25.485

_exptl_crystal_description       rodlike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             2075
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.204
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_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 Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35161
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.676
_diffrn_reflns_theta_max         25.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6053
_reflns_number_gt                5041
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0641P)²+1.1020P] 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         6053
_refine_ls_number_parameters     388
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_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 -0.57888(2) 0.27452(2) 1.10280(4) 0.02061(12) Uani 1 1 d . . . . .
Mn2 Mn -0.75239(2) 0.20794(2) 1.07907(4) 0.02050(12) Uani 1 1 d . . . . .
Mn3 Mn -0.67681(2) 0.11168(2) 1.01015(4) 0.02002(12) Uani 1 1 d . . . . .
O1 O -0.67362(8) 0.19223(8) 1.11709(18) 0.0209(4) Uani 1 1 d . . . . .
O2 O -0.74799(10) 0.21161(10) 0.8513(2) 0.0324(5) Uani 1 1 d . . . . .
O3 O -0.58878(10) 0.27264(9) 0.8765(2) 0.0347(5) Uani 1 1 d . . . . .
O4 O -0.77444(10) 0.28538(10) 0.79844(19) 0.0324(5) Uani 1 1 d . . . . .
O5 O -0.83595(9) 0.22537(9) 1.0759(2) 0.0256(4) Uani 1 1 d . . . . .
N1 N -0.57572(12) 0.26423(11) 0.3512(2) 0.0315(6) Uani 1 1 d . . . . .
N2 N -0.76524(11) 0.20739(11) 0.3231(2) 0.0281(5) Uani 1 1 d . . . . .
O8 O -0.61103(9) 0.34033(9) 1.1494(2) 0.0349(5) Uani 1 1 d . . . . .
O2A O -0.70996(9) 0.31185(9) 1.0918(2) 0.0258(4) Uani 1 1 d . . . . .
O6 O -0.63307(10) 0.16889(9) 0.8280(2) 0.0337(5) Uani 1 1 d . . . . .
O3A O -0.92345(9) 0.18496(9) 0.9469(2) 0.0347(5) Uani 1 1 d . . . . .
C6 C -0.60616(13) 0.22631(13) 0.7958(3) 0.0260(6) Uani 1 1 d . . . . .
C19 C -0.65623(13) 0.34989(12) 1.1459(3) 0.0244(6) Uani 1 1 d . . . . .
C3 C -0.59352(13) 0.24131(13) 0.6404(3) 0.0269(6) Uani 1 1 d . . . . .
C12 C -0.76156(13) 0.24285(12) 0.7683(3) 0.0233(6) Uani 1 1 d . . . . .
C10 C -0.77008(14) 0.26742(14) 0.5167(3) 0.0304(7) Uani 1 1 d . . . . .
H10A H -0.774292 0.301457 0.547414 0.036 Uiso 1 1 calc R U . . .
C4 C -0.59296(15) 0.19707(14) 0.5489(3) 0.0341(7) Uani 1 1 d . . . . .
H4A H -0.598794 0.158611 0.582769 0.041 Uiso 1 1 calc R U . . .
C21 C -0.89334(13) 0.18316(13) 1.0507(3) 0.0253(6) Uani 1 1 d . . . . .
C8 C -0.75717(14) 0.17866(14) 0.5603(3) 0.0303(6) Uani 1 1 d . . . . .
H8A H -0.752342 0.151328 0.620745 0.036 Uiso 1 1 calc R U . . .
C9 C -0.76267(12) 0.22886(13) 0.6129(3) 0.0230(6) Uani 1 1 d . . . . .
C11 C -0.77117(15) 0.25523(14) 0.3759(3) 0.0322(7) Uani 1 1 d . . . . .
H11A H -0.776339 0.281742 0.313538 0.039 Uiso 1 1 calc R U . . .
C5 C -0.58375(15) 0.21048(15) 0.4085(3) 0.0361(7) Uani 1 1 d . . . . .
H5A H -0.583042 0.180370 0.349485 0.043 Uiso 1 1 calc R U . . .
C7 C -0.75896(14) 0.16967(14) 0.4165(3) 0.0304(7) Uani 1 1 d . . . . .
H7A H -0.755619 0.135518 0.382877 0.036 Uiso 1 1 calc R U . . .
C1 C -0.57546(19) 0.30684(16) 0.4403(3) 0.0479(9) Uani 1 1 d . . . . .
H1A H -0.569148 0.345049 0.403588 0.057 Uiso 1 1 calc R U . . .
C2 C -0.58398(18) 0.29768(15) 0.5833(3) 0.0451(9) Uani 1 1 d . . . . .
H2A H -0.583299 0.329044 0.640413 0.054 Uiso 1 1 calc R U . . .
C22 C -0.92621(15) 0.12943(16) 1.1531(4) 0.0430(8) Uani 1 1 d . . . . .
H22A H -0.897328 0.134290 1.227102 0.065 Uiso 1 1 calc R U . . .
H22B H -0.962465 0.129840 1.191849 0.065 Uiso 1 1 calc R U . . .
H22C H -0.939839 0.089785 1.105788 0.065 Uiso 1 1 calc R U . . .
C20 C -0.64809(18) 0.40909(18) 1.2181(5) 0.0599(11) Uani 1 1 d . . . . .
H20A H -0.686336 0.411151 1.208042 0.090 Uiso 1 1 calc R U . . .
H20B H -0.639530 0.407576 1.315908 0.090 Uiso 1 1 calc R U . . .
H20C H -0.613254 0.446025 1.176258 0.090 Uiso 1 1 calc R U . . .
O1A O -0.29014(10) 0.58640(9) 1.0851(3) 0.0404(6) Uani 1 1 d . . . . .
O9 O -0.24876(9) 0.52312(10) 1.0906(3) 0.0405(5) Uani 1 1 d . . . . .
N3 N -0.48115(11) 0.36659(10) 1.0974(3) 0.0358(6) Uani 1 1 d D . . . .
C15 C -0.36025(12) 0.47503(12) 1.0919(3) 0.0308(7) Uani 1 1 d D . . . .
C13A C -0.4720(2) 0.42278(17) 1.0531(5) 0.0431(17) Uani 0.5 1 d D U P A 1
H13A H -0.506683 0.425817 1.022286 0.052 Uiso 0.5 1 calc R U P A 1
C14A C -0.41371(17) 0.4752(3) 1.0518(5) 0.0418(16) Uani 0.5 1 d D U P A 1
H14A H -0.410068 0.513378 1.021948 0.050 Uiso 0.5 1 calc R U P A 1
C16A C -0.3701(3) 0.41827(18) 1.1409(6) 0.0504(18) Uani 0.5 1 d D U P A 1
H16A H -0.335611 0.415414 1.174250 0.060 Uiso 0.5 1 calc R U P A 1
C17A C -0.42869(19) 0.3656(3) 1.1426(6) 0.0517(19) Uani 0.5 1 d D U P A 1
H17A H -0.433023 0.327669 1.175880 0.062 Uiso 0.5 1 calc R U P A 1
C13B C -0.4682(2) 0.42346(17) 1.1474(5) 0.0466(18) Uani 0.5 1 d D U P A 2
H13B H -0.501676 0.426445 1.186783 0.056 Uiso 0.5 1 calc R U P A 2
C14B C -0.41066(18) 0.4766(2) 1.1451(5) 0.0446(18) Uani 0.5 1 d D U P A 2
H14B H -0.405820 0.514472 1.180487 0.054 Uiso 0.5 1 calc R U P A 2
C16B C -0.3706(3) 0.41910(18) 1.0362(6) 0.0506(18) Uani 0.5 1 d D U P A 2
H16B H -0.337228 0.416515 0.995214 0.061 Uiso 0.5 1 calc R U P A 2
C17B C -0.42966(19) 0.3670(3) 1.0405(6) 0.0532(19) Uani 0.5 1 d D U P A 2
H17B H -0.435182 0.329365 1.002115 0.064 Uiso 0.5 1 calc R U P A 2
C18 C -0.29428(13) 0.53290(13) 1.0884(3) 0.0280(6) 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 O8 2.148(2) . ?
Mn1 O9 2.156(2) 2_565 ?
Mn1 O3 2.170(2) . ?
Mn1 O1 2.1705(19) . ?
Mn1 N3 2.309(2) . ?
Mn1 N1 2.388(3) 1_556 ?
Mn2 O3A 2.132(2) 5_447 ?
Mn2 O1 2.1608(18) . ?
Mn2 O2 2.175(2) . ?
Mn2 O2A 2.202(2) . ?
Mn2 O5 2.272(2) . ?
Mn2 N2 2.348(3) 1_556 ?
Mn3 O6 2.145(2) . ?
Mn3 O4 2.146(2) 5_447 ?
Mn3 O1 2.1734(18) . ?
Mn3 O1A 2.188(2) 2_565 ?
Mn3 O5 2.216(2) 5_447 ?
Mn3 O2A 2.278(2) 5_447 ?
O2 C12 1.250(3) . ?
O3 C6 1.250(3) . ?
O4 C12 1.253(3) . ?
O5 C21 1.274(3) . ?
N1 C1 1.336(4) . ?
N1 C5 1.337(4) . ?
N2 C11 1.339(4) . ?
N2 C7 1.340(4) . ?
O8 C19 1.231(3) . ?
O2A C19 1.272(3) . ?
O6 C6 1.248(3) . ?
O3A C21 1.245(3) . ?
C6 C3 1.520(4) . ?
C19 C20 1.516(4) . ?
C3 C2 1.381(4) . ?
C3 C4 1.390(4) . ?
C12 C9 1.518(4) . ?
C10 C11 1.372(4) . ?
C10 C9 1.386(4) . ?
C10 H10A 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4A 0.9300 . ?
C21 C22 1.501(4) . ?
C8 C9 1.385(4) . ?
C8 C7 1.386(4) . ?
C8 H8A 0.9300 . ?
C11 H11A 0.9300 . ?
C5 H5A 0.9300 . ?
C7 H7A 0.9300 . ?
C1 C2 1.381(5) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O1A C18 1.253(3) . ?
O9 C18 1.242(3) . ?
N3 C13A 1.337(3) . ?
N3 C13B 1.342(3) . ?
N3 C17A 1.357(3) . ?
N3 C17B 1.359(3) . ?
C15 C14B 1.344(3) . ?
C15 C14A 1.356(3) . ?
C15 C16A 1.359(3) . ?
C15 C16B 1.360(3) . ?
C15 C18 1.514(4) . ?
C13A C14A 1.351(3) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C16A C17A 1.357(3) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
C13B C14B 1.349(3) . ?
C13B H13B 0.9300 . ?
C14B H14B 0.9300 . ?
C16B C17B 1.359(3) . ?
C16B H16B 0.9300 . ?
C17B H17B 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
O8 Mn1 O9 163.33(8) . 2_565 ?
O8 Mn1 O3 98.28(8) . . ?
O9 Mn1 O3 91.58(9) 2_565 . ?
O8 Mn1 O1 93.43(7) . . ?
O9 Mn1 O1 100.14(7) 2_565 . ?
O3 Mn1 O1 89.30(7) . . ?
O8 Mn1 N3 82.19(8) . . ?
O9 Mn1 N3 83.95(8) 2_565 . ?
O3 Mn1 N3 92.73(8) . . ?
O1 Mn1 N3 175.39(7) . . ?
O8 Mn1 N1 85.13(9) . 1_556 ?
O9 Mn1 N1 86.39(9) 2_565 1_556 ?
O3 Mn1 N1 173.69(8) . 1_556 ?
O1 Mn1 N1 85.19(7) . 1_556 ?
N3 Mn1 N1 92.99(9) . 1_556 ?
O3A Mn2 O1 90.70(7) 5_447 . ?
O3A Mn2 O2 85.59(8) 5_447 . ?
O1 Mn2 O2 98.35(7) . . ?
O3A Mn2 O2A 165.10(7) 5_447 . ?
O1 Mn2 O2A 104.18(7) . . ?
O2 Mn2 O2A 91.32(7) . . ?
O3A Mn2 O5 90.70(7) 5_447 . ?
O1 Mn2 O5 171.09(7) . . ?
O2 Mn2 O5 90.53(7) . . ?
O2A Mn2 O5 74.73(7) . . ?
O3A Mn2 N2 95.23(8) 5_447 1_556 ?
O1 Mn2 N2 87.68(7) . 1_556 ?
O2 Mn2 N2 173.91(8) . 1_556 ?
O2A Mn2 N2 86.36(8) . 1_556 ?
O5 Mn2 N2 83.43(7) . 1_556 ?
O6 Mn3 O4 175.63(8) . 5_447 ?
O6 Mn3 O1 90.78(7) . . ?
O4 Mn3 O1 86.65(8) 5_447 . ?
O6 Mn3 O1A 92.30(9) . 2_565 ?
O4 Mn3 O1A 84.59(8) 5_447 2_565 ?
O1 Mn3 O1A 98.47(8) . 2_565 ?
O6 Mn3 O5 96.02(8) . 5_447 ?
O4 Mn3 O5 87.99(8) 5_447 5_447 ?
O1 Mn3 O5 102.51(7) . 5_447 ?
O1A Mn3 O5 157.28(7) 2_565 5_447 ?
O6 Mn3 O2A 93.36(8) . 5_447 ?
O4 Mn3 O2A 89.38(8) 5_447 5_447 ?
O1 Mn3 O2A 175.04(7) . 5_447 ?
O1A Mn3 O2A 84.11(8) 2_565 5_447 ?
O5 Mn3 O2A 74.35(7) 5_447 5_447 ?
Mn2 O1 Mn1 116.85(8) . . ?
Mn2 O1 Mn3 116.37(8) . . ?
Mn1 O1 Mn3 110.11(7) . . ?
C12 O2 Mn2 129.43(18) . . ?
C6 O3 Mn1 128.00(18) . . ?
C12 O4 Mn3 134.95(17) . 6_567 ?
C21 O5 Mn3 124.49(17) . 6_567 ?
C21 O5 Mn2 124.93(16) . . ?
Mn3 O5 Mn2 99.82(7) 6_567 . ?
C1 N1 C5 116.0(3) . . ?
C1 N1 Mn1 122.5(2) . 1_554 ?
C5 N1 Mn1 120.7(2) . 1_554 ?
C11 N2 C7 116.3(2) . . ?
C11 N2 Mn2 116.07(18) . 1_554 ?
C7 N2 Mn2 127.04(18) . 1_554 ?
C19 O8 Mn1 145.62(19) . . ?
C19 O2A Mn2 125.29(17) . . ?
C19 O2A Mn3 134.64(17) . 6_567 ?
Mn2 O2A Mn3 100.07(7) . 6_567 ?
C6 O6 Mn3 137.49(18) . . ?
C21 O3A Mn2 125.56(18) . 6_567 ?
O6 C6 O3 127.4(3) . . ?
O6 C6 C3 116.0(2) . . ?
O3 C6 C3 116.6(2) . . ?
O8 C19 O2A 124.2(2) . . ?
O8 C19 C20 117.4(3) . . ?
O2A C19 C20 118.3(2) . . ?
C2 C3 C4 117.2(3) . . ?
C2 C3 C6 122.4(3) . . ?
C4 C3 C6 120.4(2) . . ?
O2 C12 O4 127.3(2) . . ?
O2 C12 C9 117.6(2) . . ?
O4 C12 C9 115.1(2) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
O3A C21 O5 123.2(3) . . ?
O3A C21 C22 118.8(3) . . ?
O5 C21 C22 118.0(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 117.2(2) . . ?
C8 C9 C12 123.5(2) . . ?
C10 C9 C12 119.3(2) . . ?
N2 C11 C10 123.8(3) . . ?
N2 C11 H11A 118.1 . . ?
C10 C11 H11A 118.1 . . ?
N1 C5 C4 124.0(3) . . ?
N1 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
N2 C7 C8 123.7(3) . . ?
N2 C7 H7A 118.1 . . ?
C8 C7 H7A 118.1 . . ?
N1 C1 C2 124.1(3) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 O1A Mn3 128.77(19) . 3_455 ?
C18 O9 Mn1 137.41(19) . 3_455 ?
C13A N3 C17A 116.1(4) . . ?
C13B N3 C17B 113.2(4) . . ?
C13A N3 Mn1 124.2(3) . . ?
C13B N3 Mn1 125.9(3) . . ?
C17A N3 Mn1 119.7(3) . . ?
C17B N3 Mn1 120.9(3) . . ?
C14A C15 C16A 114.7(4) . . ?
C14B C15 C16B 117.4(4) . . ?
C14B C15 C18 122.6(3) . . ?
C14A C15 C18 124.1(3) . . ?
C16A C15 C18 121.1(3) . . ?
C16B C15 C18 120.0(3) . . ?
N3 C13A C14A 121.8(5) . . ?
N3 C13A H13A 119.1 . . ?
C14A C13A H13A 119.1 . . ?
C13A C14A C15 123.2(5) . . ?
C13A C14A H14A 118.4 . . ?
C15 C14A H14A 118.4 . . ?
C17A C16A C15 122.0(5) . . ?
C17A C16A H16A 119.0 . . ?
C15 C16A H16A 119.0 . . ?
N3 C17A C16A 122.1(5) . . ?
N3 C17A H17A 118.9 . . ?
C16A C17A H17A 118.9 . . ?
N3 C13B C14B 125.2(5) . . ?
N3 C13B H13B 117.4 . . ?
C14B C13B H13B 117.4 . . ?
C15 C14B C13B 120.2(5) . . ?
C15 C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C17B C16B C15 120.0(5) . . ?
C17B C16B H16B 120.0 . . ?
C15 C16B H16B 120.0 . . ?
C16B C17B N3 123.9(5) . . ?
C16B C17B H17B 118.0 . . ?
N3 C17B H17B 118.0 . . ?
O9 C18 O1A 125.6(3) . . ?
O9 C18 C15 116.9(2) . . ?
O1A C18 C15 117.5(2) . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.070



_platon_squeeze_special_details  
;
A solvent mask was calculated and 263 electrons were 
found in a volume of 1401Å^3 in 2 voids. 
This is consistent with the presence of 
7[H2O], 0.5[H2O] per formula unit.
;

####################################################################### 
# 
# 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_lnf-4
_database_code_depnum_ccdc_archive 'CCDC 2004736'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_audit_creation_date             2020-08-10
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H40 Mn6 N8 O24, H2 O, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H58 Mn6 N8 O27'
_chemical_formula_weight         1676.80
_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'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.513(2)
_cell_length_b                   10.486(2)
_cell_length_c                   22.374(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.311(3)
_cell_angle_gamma                90
_cell_volume                     3474.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.043
_cell_measurement_theta_min      2.379
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12170
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.907
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2815
_reflns_number_total             3100
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.099
_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)+(0.0329P)²+4.2300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C13-H13
 0.93 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H13(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) O1W(0.25)
 H1WA(0.25) H1WB(0.25)
5.a Free rotating group:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB)
5.c Me refined with riding coordinates:
 C14A(H14A,H14B,H14C)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.11626(2) 0.95005(3) 0.08091(2) 0.02050(10) Uani 1 1 d . . . . .
Mn2 Mn 0.250000 0.750000 0.000000 0.01892(11) Uani 1 2 d S . P . .
N1 N 0.13820(13) 1.04537(17) 0.17843(8) 0.0344(4) Uani 1 1 d . . . . .
N2 N 0.00489(11) 0.81234(16) 0.08765(8) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.12647(17) 0.9913(2) 0.22909(10) 0.0423(6) Uani 1 1 d . . . . .
H1 H 0.096092 0.913804 0.224505 0.051 Uiso 1 1 calc R U . . .
C2 C 0.15692(18) 1.0439(2) 0.28824(10) 0.0432(6) Uani 1 1 d . . . . .
H2 H 0.147355 1.001832 0.322299 0.052 Uiso 1 1 calc R U . . .
C3 C 0.20147(13) 1.15895(19) 0.29648(9) 0.0276(4) Uani 1 1 d . . . . .
C4 C 0.21146(19) 1.2175(2) 0.24395(10) 0.0487(7) Uani 1 1 d . . . . .
H4 H 0.239999 1.296286 0.247161 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1788(2) 1.1585(2) 0.18626(11) 0.0547(8) Uani 1 1 d . . . . .
H5 H 0.185634 1.200048 0.151223 0.066 Uiso 1 1 calc R U . . .
C6 C 0.24085(13) 1.2202(2) 0.36037(9) 0.0275(4) Uani 1 1 d . . . . .
C7 C -0.07930(14) 0.8456(2) 0.08518(10) 0.0327(5) Uani 1 1 d . . . . .
H7 H -0.091137 0.931258 0.090252 0.039 Uiso 1 1 calc R U . . .
C8 C -0.14959(14) 0.7598(2) 0.07552(10) 0.0327(5) Uani 1 1 d . . . . .
H8 H -0.206784 0.787112 0.075137 0.039 Uiso 1 1 calc R U . . .
C9 C -0.13364(13) 0.63235(19) 0.06640(9) 0.0264(4) Uani 1 1 d . . . . .
C10 C -0.04706(14) 0.5976(2) 0.06765(11) 0.0364(5) Uani 1 1 d . . . . .
H10 H -0.034098 0.513210 0.060783 0.044 Uiso 1 1 calc R U . . .
C11 C 0.01970(14) 0.6887(2) 0.07914(11) 0.0373(5) Uani 1 1 d . . . . .
H11 H 0.077900 0.663263 0.081089 0.045 Uiso 1 1 calc R U . . .
C12 C -0.20742(13) 0.53247(19) 0.05521(9) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.04373(13) 0.8322(2) -0.04805(9) 0.0279(4) Uani 1 1 d D U . . .
H13 H 0.051(3) 0.766(3) -0.0734(19) 0.033 Uiso 0.5 1 d D U P A 1
C14A C 0.0281(4) 0.7566(6) -0.1064(3) 0.0587(16) Uani 0.5 1 d . . P B 2
H14A H 0.081225 0.707825 -0.104519 0.088 Uiso 0.5 1 calc R U P B 2
H14B H -0.021968 0.699996 -0.110654 0.088 Uiso 0.5 1 calc R U P B 2
H14C H 0.015051 0.813169 -0.141688 0.088 Uiso 0.5 1 calc R U P B 2
O1 O 0.22607(12) 1.16670(15) 0.40621(6) 0.0408(4) Uani 1 1 d . . . . .
O2 O 0.28639(10) 1.31848(15) 0.36127(6) 0.0369(4) Uani 1 1 d . . . . .
O3 O -0.27973(9) 0.56601(13) 0.06473(7) 0.0332(3) Uani 1 1 d . . . . .
O4 O -0.18855(10) 0.42577(14) 0.03780(8) 0.0379(4) Uani 1 1 d . . . . .
O5 O 0.11612(8) 0.83295(13) -0.00304(6) 0.0263(3) Uani 1 1 d . . . . .
O6 O -0.02305(10) 0.89526(18) -0.04928(8) 0.0487(4) Uani 1 1 d . . . . .
O1W O 0.3409(9) 0.9225(11) 0.4105(5) 0.092(3) Uani 0.25 1 d G . P . .
H1WA H 0.371730 0.891556 0.445427 0.139 Uiso 0.25 1 d G U P . .
H1WB H 0.307258 0.981874 0.416807 0.139 Uiso 0.25 1 d G U P . .
C1A C 0.0444(3) 0.6388(5) 0.2515(3) 0.139(2) Uani 1 1 d . U . . .
H1AA H 0.079169 0.683697 0.288826 0.167 Uiso 1 1 calc R U . . .
H1AB H 0.052456 0.682458 0.215319 0.167 Uiso 1 1 calc R U . . .
C2A C 0.0749(4) 0.5131(7) 0.2531(4) 0.159(2) Uani 1 1 d . U . . .
H2AA H 0.123321 0.498223 0.291379 0.190 Uiso 1 1 calc R U . . .
H2AB H 0.097886 0.497645 0.217877 0.190 Uiso 1 1 calc R U . . .
O1A O 0.000000 0.4279(9) 0.250000 0.255(4) Uani 1 2 d S TU P . .


_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 N1 2.3311(17) . ?
Mn1 N2 2.2908(16) . ?
Mn1 O2 2.1669(14) 4_545 ?
Mn1 O3 2.1357(14) 3 ?
Mn1 O5 2.2436(14) . ?
Mn1 O6 2.1480(16) 5_575 ?
Mn2 O1 2.2001(14) 6_575 ?
Mn2 O1 2.2001(14) 4_545 ?
Mn2 O4 2.1310(14) 3 ?
Mn2 O4 2.1310(14) 5_565 ?
Mn2 O5 2.2340(13) . ?
Mn2 O5 2.2340(13) 7_565 ?
N1 C1 1.327(3) . ?
N1 C5 1.330(3) . ?
N2 C7 1.337(3) . ?
N2 C11 1.340(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 C4 1.375(3) . ?
C3 C6 1.520(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C6 O1 1.248(2) . ?
C6 O2 1.246(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(3) . ?
C9 C10 1.384(3) . ?
C9 C12 1.516(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9300 . ?
C12 O3 1.253(2) . ?
C12 O4 1.248(2) . ?
C13 H13 0.921(10) . ?
C13 C14A 1.484(6) . ?
C13 O5 1.266(2) . ?
C13 O6 1.223(3) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8498 . ?
C1A C1A 1.359(11) 2 ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.397(7) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A O1A 1.451(7) . ?

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
N2 Mn1 N1 96.41(6) . . ?
O2 Mn1 N1 80.36(6) 4_545 . ?
O2 Mn1 N2 87.97(6) 4_545 . ?
O2 Mn1 O5 88.75(5) 4_545 . ?
O3 Mn1 N1 90.42(6) 3 . ?
O3 Mn1 N2 173.08(6) 3 . ?
O3 Mn1 O2 92.07(6) 3 4_545 ?
O3 Mn1 O5 88.98(5) 3 . ?
O3 Mn1 O6 89.01(6) 3 5_575 ?
O5 Mn1 N1 169.06(6) . . ?
O5 Mn1 N2 84.10(6) . . ?
O6 Mn1 N1 83.17(7) 5_575 . ?
O6 Mn1 N2 92.91(7) 5_575 . ?
O6 Mn1 O2 163.50(6) 5_575 4_545 ?
O6 Mn1 O5 107.73(6) 5_575 . ?
O1 Mn2 O1 180.00(8) 6_575 4_545 ?
O1 Mn2 O5 85.69(5) 6_575 . ?
O1 Mn2 O5 85.69(5) 4_545 7_565 ?
O1 Mn2 O5 94.31(5) 4_545 . ?
O1 Mn2 O5 94.31(5) 6_575 7_565 ?
O4 Mn2 O1 87.92(6) 5_565 4_545 ?
O4 Mn2 O1 87.92(6) 3 6_575 ?
O4 Mn2 O1 92.08(6) 5_565 6_575 ?
O4 Mn2 O1 92.08(6) 3 4_545 ?
O4 Mn2 O4 180.0 3 5_565 ?
O4 Mn2 O5 91.29(5) 5_565 . ?
O4 Mn2 O5 88.71(5) 3 . ?
O4 Mn2 O5 88.71(5) 5_565 7_565 ?
O4 Mn2 O5 91.29(5) 3 7_565 ?
O5 Mn2 O5 180.0 . 7_565 ?
C1 N1 Mn1 126.68(14) . . ?
C1 N1 C5 116.63(18) . . ?
C5 N1 Mn1 115.93(15) . . ?
C7 N2 Mn1 125.39(14) . . ?
C7 N2 C11 116.96(17) . . ?
C11 N2 Mn1 115.85(13) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(2) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.19(19) . . ?
C2 C3 C6 122.83(19) . . ?
C4 C3 C6 119.96(19) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.3(2) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O1 C6 C3 117.53(18) . . ?
O2 C6 C3 115.59(18) . . ?
O2 C6 O1 126.87(18) . . ?
N2 C7 H7 118.2 . . ?
N2 C7 C8 123.5(2) . . ?
C8 C7 H7 118.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C12 122.11(18) . . ?
C10 C9 C8 117.78(18) . . ?
C10 C9 C12 120.11(19) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.2 . . ?
N2 C11 C10 123.2(2) . . ?
N2 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
O3 C12 C9 116.62(18) . . ?
O4 C12 C9 115.79(17) . . ?
O4 C12 O3 127.58(18) . . ?
O5 C13 H13 105(3) . . ?
O5 C13 C14A 125.2(3) . . ?
O6 C13 H13 130(3) . . ?
O6 C13 C14A 110.7(3) . . ?
O6 C13 O5 124.04(19) . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C6 O1 Mn2 125.80(13) . 4 ?
C6 O2 Mn1 145.81(13) . 4 ?
C12 O3 Mn1 128.97(13) . 3_445 ?
C12 O4 Mn2 141.31(13) . 3_445 ?
Mn2 O5 Mn1 114.73(5) . . ?
C13 O5 Mn1 116.69(12) . . ?
C13 O5 Mn2 128.21(13) . . ?
C13 O6 Mn1 154.01(16) . 5_575 ?
H1WA O1W H1WB 109.5 . . ?
C1A C1A H1AA 109.8 2 . ?
C1A C1A H1AB 109.8 2 . ?
C1A C1A C2A 109.4(4) 2 . ?
H1AA C1A H1AB 108.2 . . ?
C2A C1A H1AA 109.8 . . ?
C2A C1A H1AB 109.8 . . ?
C1A C2A H2AA 110.0 . . ?
C1A C2A H2AB 110.0 . . ?
C1A C2A O1A 108.7(6) . . ?
H2AA C2A H2AB 108.3 . . ?
O1A C2A H2AA 110.0 . . ?
O1A C2A H2AB 110.0 . . ?
C2A O1A C2A 103.9(8) 2 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14A H14A O4 0.96 2.34 3.152(6) 141.7 5_565 yes
O1W H1WB O1 0.85 2.28 3.104(12) 161.8 . yes

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
Mn1 N1 C1 C2 167.0(2) . . . . ?
Mn1 N1 C5 C4 -168.0(2) . . . . ?
Mn1 N2 C7 C8 165.14(16) . . . . ?
Mn1 N2 C11 C10 -164.93(19) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N2 C7 C8 C9 -1.5(3) . . . . ?
C1 N1 C5 C4 2.6(4) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C6 -177.1(2) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C2 C3 C6 O1 -5.0(3) . . . . ?
C2 C3 C6 O2 173.7(2) . . . . ?
C3 C4 C5 N1 -0.7(5) . . . . ?
C3 C6 O1 Mn2 -167.11(13) . . . 4 ?
C3 C6 O2 Mn1 -163.97(17) . . . 4 ?
C4 C3 C6 O1 176.5(2) . . . . ?
C4 C3 C6 O2 -4.8(3) . . . . ?
C5 N1 C1 C2 -2.5(4) . . . . ?
C6 C3 C4 C5 177.2(2) . . . . ?
C7 N2 C11 C10 0.6(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C7 C8 C9 C12 -179.72(19) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C8 C9 C12 O3 -11.4(3) . . . . ?
C8 C9 C12 O4 168.9(2) . . . . ?
C9 C10 C11 N2 -1.9(4) . . . . ?
C9 C12 O3 Mn1 -160.39(13) . . . 3_445 ?
C9 C12 O4 Mn2 -167.68(16) . . . 3_445 ?
C10 C9 C12 O3 168.71(19) . . . . ?
C10 C9 C12 O4 -10.9(3) . . . . ?
C11 N2 C7 C8 1.1(3) . . . . ?
C12 C9 C10 C11 -178.7(2) . . . . ?
C14A C13 O5 Mn1 -177.1(3) . . . . ?
C14A C13 O5 Mn2 10.5(4) . . . . ?
C14A C13 O6 Mn1 -72.6(5) . . . 5_575 ?
O1 C6 O2 Mn1 14.6(4) . . . 4 ?
O2 C6 O1 Mn2 14.3(3) . . . 4 ?
O3 C12 O4 Mn2 12.7(4) . . . 3_445 ?
O4 C12 O3 Mn1 19.2(3) . . . 3_445 ?
O5 C13 O6 Mn1 106.8(4) . . . 5_575 ?
O6 C13 O5 Mn1 3.6(3) . . . . ?
O6 C13 O5 Mn2 -168.93(16) . . . . ?
C1A C1A C2A O1A 0.8(10) 2 . . . ?
C1A C2A O1A C2A -0.3(4) . . . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
