# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_complex1a
_database_code_depnum_ccdc_archive 'CCDC 2006722'
loop_
_audit_author_name
_audit_author_address
YangDongdong
;ShanXiUniversity
China
;
_audit_update_record             
;
2020-05-30 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C54 H58 N4 Mn3 O24 [+ solvent = 2(C3 H7 N O),5(H2 O)]'
_chemical_formula_sum            'C60 H82 Mn3 N6 O31'
_chemical_formula_weight         1548.13

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   26.8910(15)
_cell_length_b                   16.3784(9)
_cell_length_c                   20.2907(12)
_cell_angle_alpha                90
_cell_angle_beta                 130.136(3)
_cell_angle_gamma                90
_cell_volume                     6832.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5300
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      23.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             3228
_exptl_transmission_factor_min   0.6688
_exptl_transmission_factor_max   0.7544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.640
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            29196
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.813
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6036
_reflns_number_gt                3755
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6036
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.025
_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 0.2500 0.2500 0.5000 0.0270(2) Uani 1 2 d S . P . .
Mn2 Mn 0.14439(3) 0.13088(3) 0.29805(3) 0.03109(16) Uani 1 1 d . . . . .
C1 C 0.34262(16) 0.1734(2) 0.3899(2) 0.0284(8) Uani 1 1 d . . . . .
C2 C 0.33014(16) 0.1305(2) 0.3222(2) 0.0334(9) Uani 1 1 d . . . . .
H2 H 0.2901 0.1051 0.2822 0.040 Uiso 1 1 calc R U . . .
C3 C 0.37717(17) 0.1251(2) 0.3140(2) 0.0334(9) Uani 1 1 d . . . . .
C4 C 0.43766(17) 0.1595(2) 0.3746(2) 0.0396(9) Uani 1 1 d . . . . .
H4 H 0.4697 0.1541 0.3698 0.047 Uiso 1 1 calc R U . . .
C5 C 0.45003(18) 0.2021(2) 0.4422(2) 0.0448(10) Uani 1 1 d . . . . .
H5 H 0.4908 0.2254 0.4837 0.054 Uiso 1 1 calc R U . . .
C6 C 0.40214(17) 0.2105(2) 0.4492(2) 0.0366(9) Uani 1 1 d . . . . .
H6 H 0.4103 0.2411 0.4938 0.044 Uiso 1 1 calc R U . . .
C7 C 0.29080(18) 0.1797(2) 0.3986(2) 0.0335(9) Uani 1 1 d . . . . .
C8 C 0.30991(16) 0.0850(2) 0.1649(2) 0.0324(9) Uani 1 1 d . . . . .
C9 C 0.27629(18) 0.1574(2) 0.1296(2) 0.0368(9) Uani 1 1 d . . . . .
H9 H 0.2909 0.2047 0.1626 0.044 Uiso 1 1 calc R U . . .
C10 C 0.22048(18) 0.1579(2) 0.0444(2) 0.0328(9) Uani 1 1 d . . . . .
C11 C 0.19901(17) 0.0885(2) -0.0065(2) 0.0319(8) Uani 1 1 d . . . . .
H11 H 0.1617 0.0900 -0.0643 0.038 Uiso 1 1 calc R U . . .
C12 C 0.23447(17) 0.0161(2) 0.0306(2) 0.0294(8) Uani 1 1 d . . . . .
C13 C 0.28955(17) 0.0148(2) 0.1169(2) 0.0309(8) Uani 1 1 d . . . . .
H13 H 0.3127 -0.0336 0.1422 0.037 Uiso 1 1 calc R U . . .
C14 C 0.21215(18) 0.0608(2) 0.4771(2) 0.0325(9) Uani 1 1 d . . . . .
C15 C 0.17720(18) 0.2824(2) 0.0495(2) 0.0348(9) Uani 1 1 d . . . . .
C16 C 0.16238(17) 0.2557(2) 0.0997(2) 0.0352(9) Uani 1 1 d . . . . .
H16 H 0.1578 0.2002 0.1042 0.042 Uiso 1 1 calc R U . . .
C17 C 0.15445(17) 0.3112(2) 0.1431(2) 0.0327(9) Uani 1 1 d . . . . .
C18 C 0.16003(19) 0.3944(2) 0.1347(3) 0.0453(10) Uani 1 1 d . . . . .
H18 H 0.1545 0.4324 0.1636 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1738(2) 0.4201(2) 0.0833(3) 0.0527(12) Uani 1 1 d . . . . .
H19 H 0.1770 0.4756 0.0771 0.063 Uiso 1 1 calc R U . . .
C20 C 0.1829(2) 0.3643(2) 0.0408(3) 0.0474(11) Uani 1 1 d . . . . .
H20 H 0.1927 0.3820 0.0067 0.057 Uiso 1 1 calc R U . . .
C21 C 0.14258(17) 0.2813(2) 0.2028(2) 0.0337(9) Uani 1 1 d . . . . .
C22 C 0.15307(19) 0.0022(2) 0.1972(3) 0.0480(11) Uani 1 1 d . . . . .
H22 H 0.1607 0.0456 0.1752 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1877(2) -0.0871(3) 0.1381(3) 0.0774(15) Uani 1 1 d . . . . .
H23A H 0.1893 -0.0368 0.1152 0.116 Uiso 1 1 calc R U . . .
H23B H 0.1582 -0.1241 0.0916 0.116 Uiso 1 1 calc R U . . .
H23C H 0.2303 -0.1109 0.1760 0.116 Uiso 1 1 calc R U . . .
C24 C 0.1583(3) -0.1403(3) 0.2230(3) 0.0783(16) Uani 1 1 d . . . . .
H24A H 0.1900 -0.1811 0.2392 0.117 Uiso 1 1 calc R U . . .
H24B H 0.1154 -0.1628 0.1817 0.117 Uiso 1 1 calc R U . . .
H24C H 0.1646 -0.1230 0.2732 0.117 Uiso 1 1 calc R U . . .
C25 C 0.01461(19) 0.3246(3) 0.3491(2) 0.0495(11) Uani 1 1 d . . . . .
H25 H -0.0235 0.3113 0.3386 0.059 Uiso 1 1 calc R U . . .
C26 C 0.0914(2) 0.4295(3) 0.3829(3) 0.0723(14) Uani 1 1 d . . . . .
H26A H 0.0921 0.4078 0.3396 0.108 Uiso 1 1 calc R U . . .
H26B H 0.1289 0.4107 0.4387 0.108 Uiso 1 1 calc R U . . .
H26C H 0.0918 0.4881 0.3814 0.108 Uiso 1 1 calc R U . . .
C27 C -0.0033(3) 0.4616(3) 0.3737(4) 0.110(2) Uani 1 1 d . . . . .
H27A H 0.0216 0.4772 0.4329 0.165 Uiso 1 1 calc R U . . .
H27B H -0.0438 0.4379 0.3530 0.165 Uiso 1 1 calc R U . . .
H27C H -0.0118 0.5088 0.3398 0.165 Uiso 1 1 calc R U . . .
N1 N 0.16545(15) -0.07118(19) 0.1856(2) 0.0459(8) Uani 1 1 d . . . . .
N2 N 0.03290(16) 0.4024(2) 0.3664(2) 0.0523(9) Uani 1 1 d . . . . .
O1 O 0.24357(12) 0.13147(16) 0.35300(17) 0.0509(7) Uani 1 1 d . . . . .
O2 O 0.29963(12) 0.23120(15) 0.45050(16) 0.0411(6) Uani 1 1 d . . . . .
O3 O 0.36816(11) 0.08002(16) 0.24882(15) 0.0478(7) Uani 1 1 d . . . . .
O4 O 0.18513(13) 0.22888(14) 0.00369(15) 0.0455(7) Uani 1 1 d . . . . .
O5 O 0.16152(12) 0.05817(14) 0.39949(16) 0.0421(7) Uani 1 1 d . . . . .
O6 O 0.24761(12) 0.12222(14) 0.51643(15) 0.0427(7) Uani 1 1 d . . . . .
O7 O 0.12879(14) 0.20734(16) 0.19799(16) 0.0510(7) Uani 1 1 d . . . . .
O8 O 0.14757(12) 0.33247(15) 0.25283(16) 0.0422(6) Uani 1 1 d . . . . .
O9 O 0.15241(10) 0.24667(13) 0.36412(13) 0.0302(5) Uani 1 1 d . . . . .
H9A H 0.1532 0.2888 0.3414 0.045 Uiso 1 1 d R U . . .
H9B H 0.1334 0.2582 0.3830 0.045 Uiso 1 1 d R U . . .
O10 O 0.03735(12) 0.13078(15) 0.21742(17) 0.0534(7) Uani 1 1 d . . . . .
H10A H 0.0191 0.1718 0.2154 0.080 Uiso 1 1 d R U . . .
H10B H 0.0640 0.1153 0.2673 0.080 Uiso 1 1 d R U . . .
O11 O 0.13252(13) 0.01854(15) 0.23415(18) 0.0518(7) Uani 1 1 d . . . . .
O12 O 0.04301(12) 0.26873(16) 0.34544(16) 0.0455(7) 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 O6 2.127(2) 7_556 ?
Mn1 O6 2.127(2) . ?
Mn1 O2 2.148(2) . ?
Mn1 O2 2.148(2) 7_556 ?
Mn1 O9 2.272(2) 7_556 ?
Mn1 O9 2.272(2) . ?
Mn2 O1 2.127(3) . ?
Mn2 O11 2.153(3) . ?
Mn2 O5 2.155(2) . ?
Mn2 O7 2.184(2) . ?
Mn2 O10 2.212(2) . ?
Mn2 O9 2.251(2) . ?
Mn2 H10B 1.8396 . ?
C1 C6 1.377(5) . ?
C1 C2 1.377(4) . ?
C1 C7 1.517(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(5) . ?
C3 O3 1.392(4) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.247(4) . ?
C7 O1 1.256(4) . ?
C8 C13 1.372(4) . ?
C8 C9 1.379(5) . ?
C8 O3 1.386(4) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 O4 1.388(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.398(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(5) . ?
C12 C14 1.512(5) 6 ?
C13 H13 0.9300 . ?
C14 O5 1.254(4) . ?
C14 O6 1.255(4) . ?
C14 C12 1.512(5) 6_556 ?
C15 C20 1.376(5) . ?
C15 C16 1.383(4) . ?
C15 O4 1.390(4) . ?
C16 C17 1.374(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(5) . ?
C17 C21 1.519(5) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O8 1.256(4) . ?
C21 O7 1.252(4) . ?
C22 O11 1.213(4) . ?
C22 N1 1.308(5) . ?
C22 H22 0.9300 . ?
C23 N1 1.449(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N1 1.444(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O12 1.224(5) . ?
C25 N2 1.329(5) . ?
C25 H25 0.9300 . ?
C26 N2 1.450(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N2 1.446(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O9 H9A 0.8382 . ?
O9 H9B 0.8341 . ?
O10 H10A 0.8179 . ?
O10 H10B 0.8163 . ?

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
O6 Mn1 O6 180.0 7_556 . ?
O6 Mn1 O2 88.68(9) 7_556 . ?
O6 Mn1 O2 91.31(9) . . ?
O6 Mn1 O2 91.32(9) 7_556 7_556 ?
O6 Mn1 O2 88.69(9) . 7_556 ?
O2 Mn1 O2 180.00(6) . 7_556 ?
O6 Mn1 O9 92.21(8) 7_556 7_556 ?
O6 Mn1 O9 87.79(8) . 7_556 ?
O2 Mn1 O9 89.49(9) . 7_556 ?
O2 Mn1 O9 90.51(9) 7_556 7_556 ?
O6 Mn1 O9 87.79(8) 7_556 . ?
O6 Mn1 O9 92.21(8) . . ?
O2 Mn1 O9 90.51(9) . . ?
O2 Mn1 O9 89.49(9) 7_556 . ?
O9 Mn1 O9 180.0 7_556 . ?
O1 Mn2 O11 88.20(10) . . ?
O1 Mn2 O5 94.48(10) . . ?
O11 Mn2 O5 87.73(10) . . ?
O1 Mn2 O7 84.79(11) . . ?
O11 Mn2 O7 93.73(10) . . ?
O5 Mn2 O7 178.34(10) . . ?
O1 Mn2 O10 169.19(10) . . ?
O11 Mn2 O10 86.38(10) . . ?
O5 Mn2 O10 94.65(10) . . ?
O7 Mn2 O10 86.23(10) . . ?
O1 Mn2 O9 94.45(9) . . ?
O11 Mn2 O9 177.14(9) . . ?
O5 Mn2 O9 90.99(9) . . ?
O7 Mn2 O9 87.58(9) . . ?
O10 Mn2 O9 91.18(8) . . ?
O1 Mn2 H10B 168.6 . . ?
O11 Mn2 H10B 89.5 . . ?
O5 Mn2 H10B 74.3 . . ?
O7 Mn2 H10B 106.5 . . ?
O10 Mn2 H10B 20.8 . . ?
O9 Mn2 H10B 87.7 . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 C7 120.4(3) . . ?
C2 C1 C7 119.9(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 O3 122.5(3) . . ?
C4 C3 O3 116.6(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O2 C7 O1 126.8(3) . . ?
O2 C7 C1 117.1(3) . . ?
O1 C7 C1 116.1(3) . . ?
C13 C8 C9 121.6(3) . . ?
C13 C8 O3 116.2(3) . . ?
C9 C8 O3 122.1(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 O4 121.8(3) . . ?
C9 C10 C11 121.6(3) . . ?
O4 C10 C11 116.6(3) . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 C14 120.0(3) . 6 ?
C11 C12 C14 120.1(3) . 6 ?
C8 C13 C12 119.8(3) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O5 C14 O6 126.2(3) . . ?
O5 C14 C12 118.7(3) . 6_556 ?
O6 C14 C12 115.1(3) . 6_556 ?
C20 C15 C16 120.7(3) . . ?
C20 C15 O4 116.8(3) . . ?
C16 C15 O4 122.4(3) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 C21 119.7(3) . . ?
C18 C17 C21 120.5(3) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 H20 120.5 . . ?
C15 C20 H20 120.5 . . ?
O8 C21 O7 125.5(3) . . ?
O8 C21 C17 117.5(3) . . ?
O7 C21 C17 117.0(3) . . ?
O11 C22 N1 125.7(4) . . ?
O11 C22 H22 117.1 . . ?
N1 C22 H22 117.1 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C25 N2 126.4(4) . . ?
O12 C25 H25 116.8 . . ?
N2 C25 H25 116.8 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 N1 C24 119.4(4) . . ?
C22 N1 C23 123.2(4) . . ?
C24 N1 C23 117.5(3) . . ?
C25 N2 C27 120.7(4) . . ?
C25 N2 C26 121.1(4) . . ?
C27 N2 C26 118.1(4) . . ?
C7 O1 Mn2 136.0(2) . . ?
C7 O2 Mn1 130.9(2) . . ?
C8 O3 C3 120.2(3) . . ?
C10 O4 C15 118.2(3) . . ?
C14 O5 Mn2 124.9(2) . . ?
C14 O6 Mn1 140.9(2) . . ?
C21 O7 Mn2 127.8(2) . . ?
Mn2 O9 Mn1 109.58(9) . . ?
Mn2 O9 H9A 113.2 . . ?
Mn1 O9 H9A 103.2 . . ?
Mn2 O9 H9B 127.8 . . ?
Mn1 O9 H9B 90.4 . . ?
H9A O9 H9B 107.9 . . ?
Mn2 O10 H10A 119.4 . . ?
Mn2 O10 H10B 53.0 . . ?
H10A O10 H10B 109.7 . . ?
C22 O11 Mn2 127.7(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
C6 C1 C2 C3 -0.3(5) . . . . ?
C7 C1 C2 C3 179.7(3) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
C1 C2 C3 O3 177.6(3) . . . . ?
C2 C3 C4 C5 -2.2(6) . . . . ?
O3 C3 C4 C5 -177.6(3) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C2 C1 C6 C5 -2.2(5) . . . . ?
C7 C1 C6 C5 177.8(3) . . . . ?
C4 C5 C6 C1 2.5(6) . . . . ?
C6 C1 C7 O2 13.1(5) . . . . ?
C2 C1 C7 O2 -166.9(3) . . . . ?
C6 C1 C7 O1 -166.2(3) . . . . ?
C2 C1 C7 O1 13.8(5) . . . . ?
C13 C8 C9 C10 1.0(5) . . . . ?
O3 C8 C9 C10 176.7(3) . . . . ?
C8 C9 C10 O4 -178.1(3) . . . . ?
C8 C9 C10 C11 -2.0(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
O4 C10 C11 C12 177.5(3) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C10 C11 C12 C14 179.6(3) . . . 6 ?
C9 C8 C13 C12 0.8(5) . . . . ?
O3 C8 C13 C12 -175.1(3) . . . . ?
C11 C12 C13 C8 -1.6(5) . . . . ?
C14 C12 C13 C8 179.4(3) 6 . . . ?
C20 C15 C16 C17 -1.4(6) . . . . ?
O4 C15 C16 C17 -179.4(3) . . . . ?
C15 C16 C17 C18 1.4(6) . . . . ?
C15 C16 C17 C21 -176.0(3) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C21 C17 C18 C19 177.0(4) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C18 C19 C20 C15 0.8(6) . . . . ?
C16 C15 C20 C19 0.3(6) . . . . ?
O4 C15 C20 C19 178.4(4) . . . . ?
C16 C17 C21 O8 167.2(3) . . . . ?
C18 C17 C21 O8 -10.2(5) . . . . ?
C16 C17 C21 O7 -12.7(5) . . . . ?
C18 C17 C21 O7 170.0(3) . . . . ?
O11 C22 N1 C24 -3.8(6) . . . . ?
O11 C22 N1 C23 177.6(4) . . . . ?
O12 C25 N2 C27 -176.4(4) . . . . ?
O12 C25 N2 C26 0.5(6) . . . . ?
O2 C7 O1 Mn2 27.3(6) . . . . ?
C1 C7 O1 Mn2 -153.4(2) . . . . ?
O1 C7 O2 Mn1 10.3(6) . . . . ?
C1 C7 O2 Mn1 -169.0(2) . . . . ?
C13 C8 O3 C3 -145.8(3) . . . . ?
C9 C8 O3 C3 38.2(5) . . . . ?
C2 C3 O3 C8 44.2(5) . . . . ?
C4 C3 O3 C8 -140.5(3) . . . . ?
C9 C10 O4 C15 -40.3(5) . . . . ?
C11 C10 O4 C15 143.5(3) . . . . ?
C20 C15 O4 C10 138.7(4) . . . . ?
C16 C15 O4 C10 -43.2(5) . . . . ?
O6 C14 O5 Mn2 31.2(5) . . . . ?
C12 C14 O5 Mn2 -148.4(2) 6_556 . . . ?
O5 C14 O6 Mn1 8.5(6) . . . . ?
C12 C14 O6 Mn1 -171.9(2) 6_556 . . . ?
O8 C21 O7 Mn2 -25.4(5) . . . . ?
C17 C21 O7 Mn2 154.4(2) . . . . ?
N1 C22 O11 Mn2 154.6(3) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_complex3b
_database_code_depnum_ccdc_archive 'CCDC 2006726'
loop_
_audit_author_name
_audit_author_address
YangDongdong
;ShanXiUniversity
China
;
_audit_update_record             
;
2020-05-30 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H49 Mn3 N6 O18 [+ 4 H2O]'
_chemical_formula_sum            'C78 H57 Mn3 N6 O22'
_chemical_formula_weight         1595.11

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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   13.706(3)
_cell_length_b                   10.943(2)
_cell_length_c                   23.695(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.11(3)
_cell_angle_gamma                90
_cell_volume                     3414.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20047
_cell_measurement_theta_min      0.108
_cell_measurement_theta_max      2.089

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.634
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0829
_exptl_absorpt_correction_T_max  0.0882
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.710
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19535
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         31.256
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10999
_reflns_number_gt                9902
_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       'HKL 2000 (Otwinowski et al., 1997)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2000)'
_computing_data_reduction        'HKL 2000 (Otwinowski et al., 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0427P)²+2.1481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10999
_refine_ls_number_parameters     510
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_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
C38 C 0.4886(2) 1.04413(19) 0.24212(11) 0.0326(12) Uani 0.494(4) 1 d G . P A 1
C36 C 0.4495(3) 1.15885(15) 0.22313(12) 0.0403(11) Uani 0.494(4) 1 d DG . P A 1
C37 C 0.3590(3) 1.16900(19) 0.17874(12) 0.0427(13) Uani 0.494(4) 1 d G . P A 1
H37 H 0.3323 1.2474 0.1658 0.051 Uiso 0.494(4) 1 calc R U P A 1
C34 C 0.3076(2) 1.0644(3) 0.15335(11) 0.0490(13) Uani 0.494(4) 1 d G . P A 1
H34 H 0.2458 1.0714 0.1230 0.059 Uiso 0.494(4) 1 calc R U P A 1
C35 C 0.3467(2) 0.9497(2) 0.17235(10) 0.0445(12) Uani 0.494(4) 1 d G . P A 1
H35 H 0.3116 0.8782 0.1550 0.053 Uiso 0.494(4) 1 calc R U P A 1
N3 N 0.4372(2) 0.93955(15) 0.21673(10) 0.0297(7) Uani 0.494(4) 1 d G . P A 1
C39 C 0.5000 1.2648(2) 0.2500 0.0515(9) Uani 1 2 d DS T P A 1
H39B H 0.4781 1.3373 0.2786 0.062 Uiso 0.5 1 d R U P A 1
C35A C 0.42375(18) 1.03122(17) 0.21546(9) 0.0328(9) Uani 0.506(4) 1 d G . P A 2
N3A N 0.38731(18) 0.91430(14) 0.19885(9) 0.0273(7) Uani 0.506(4) 1 d G . P A 2
C34A C 0.29508(19) 0.89884(16) 0.15642(10) 0.0326(7) Uani 0.506(4) 1 d G . P A
2
C36A C 0.23929(18) 1.0003(2) 0.13059(10) 0.0386(9) Uani 0.506(4) 1 d G . P A 2
H36A H 0.1763 0.9897 0.1016 0.046 Uiso 0.506(4) 1 calc R U P A 2
C37A C 0.2757(2) 1.11721(18) 0.14719(11) 0.0466(12) Uani 0.506(4) 1 d G . P A 2
H37A H 0.2376 1.1865 0.1295 0.056 Uiso 0.506(4) 1 calc R U P A 2
C38A C 0.3680(2) 1.13267(13) 0.18963(12) 0.0426(13) Uani 0.506(4) 1 d DG . P A
2
C39A C 0.4085(4) 1.2507(3) 0.20706(18) 0.0484(12) Uani 0.5 1 d D . P A 2
H39A H 0.3599 1.3268 0.1887 0.058 Uiso 0.5 1 d R U P A 2
Mn1 Mn 0.54790(2) -0.45380(2) 0.12284(2) 0.02198(6) Uani 1 1 d . . . . .
O1 O 0.55381(10) -0.26884(9) 0.17086(5) 0.0278(2) Uani 1 1 d . . . . .
H1A H 0.6147 -0.2548 0.1726 0.042 Uiso 1 1 d R U . . .
H1B H 0.5141 -0.2229 0.1376 0.042 Uiso 1 1 d R U . . .
Mn2 Mn 0.5000 0.75647(3) 0.2500 0.02873(8) Uani 1 2 d S T P . .
O2 O 0.43647(10) -0.38105(10) 0.04957(5) 0.0285(2) Uani 1 1 d . . . . .
O3 O 0.42526(10) -0.18704(10) 0.07719(5) 0.0285(2) Uani 1 1 d . . . . .
O4 O 0.08255(9) -0.05021(10) -0.05895(6) 0.0323(2) Uani 1 1 d . . . . .
O5 O 0.26598(11) 0.23798(11) -0.15802(5) 0.0333(3) Uani 1 1 d . . . . .
O6 O 0.33133(9) 0.37780(9) -0.08896(5) 0.0248(2) Uani 1 1 d . . . . .
O7 O 0.08689(13) 0.31497(13) 0.04310(7) 0.0471(4) Uani 1 1 d . . . . .
O8 O 0.42410(10) 0.50684(11) 0.15947(6) 0.0319(2) Uani 1 1 d . . . . .
O9 O 0.36974(10) 0.66023(14) 0.20480(5) 0.0387(3) Uani 1 1 d . . . . .
N1 N 0.67657(11) -0.56301(11) 0.18457(5) 0.0252(2) Uani 1 1 d . . . . .
N2 N 0.52815(9) -0.64988(10) 0.09281(5) 0.0198(2) Uani 1 1 d . . . . .
C1 C 0.75442(15) -0.51906(17) 0.22604(7) 0.0361(4) Uani 1 1 d . . . . .
H1 H 0.7577 -0.4334 0.2330 0.043 Uiso 1 1 calc R U . . .
C2 C 0.82717(15) -0.7165(2) 0.25170(8) 0.0405(4) Uani 1 1 d . . . . .
H2 H 0.8785 -0.7680 0.2750 0.049 Uiso 1 1 calc R U . . .
C3 C 0.83202(17) -0.5927(2) 0.26012(8) 0.0446(5) Uani 1 1 d . . . . .
H3 H 0.8874 -0.5572 0.2888 0.054 Uiso 1 1 calc R U . . .
C4 C 0.74563(13) -0.76675(15) 0.20824(7) 0.0293(3) Uani 1 1 d . . . . .
C5 C 0.67291(12) -0.68564(13) 0.17481(6) 0.0225(2) Uani 1 1 d . . . . .
C6 C 0.59165(11) -0.73183(12) 0.12740(6) 0.0198(2) Uani 1 1 d . . . . .
C7 C 0.58207(12) -0.85884(12) 0.11766(7) 0.0244(3) Uani 1 1 d . . . . .
C8 C 0.65463(14) -0.93925(13) 0.15451(8) 0.0306(3) Uani 1 1 d . . . . .
H8 H 0.6469 -1.0250 0.1489 0.037 Uiso 1 1 calc R U . . .
C9 C 0.73383(14) -0.89568(15) 0.19712(8) 0.0328(3) Uani 1 1 d . . . . .
H9 H 0.7824 -0.9509 0.2200 0.039 Uiso 1 1 calc R U . . .
C10 C 0.50151(14) -0.90026(13) 0.07114(7) 0.0292(3) Uani 1 1 d . . . . .
H10 H 0.4911 -0.9853 0.0638 0.035 Uiso 1 1 calc R U . . .
C11 C 0.43765(13) -0.81628(14) 0.03627(7) 0.0288(3) Uani 1 1 d . . . . .
H11 H 0.3830 -0.8426 0.0043 0.035 Uiso 1 1 calc R U . . .
C12 C 0.45416(12) -0.69138(13) 0.04845(6) 0.0237(3) Uani 1 1 d . . . . .
H12 H 0.4103 -0.6341 0.0238 0.028 Uiso 1 1 calc R U . . .
C13 C 0.39401(13) -0.27742(12) 0.04420(6) 0.0243(3) Uani 1 1 d . . . . .
C14 C 0.29801(12) -0.26271(12) -0.00489(6) 0.0236(3) Uani 1 1 d . . . . .
C15 C 0.26501(13) -0.35825(13) -0.04415(7) 0.0276(3) Uani 1 1 d . . . . .
H15 H 0.3043 -0.4308 -0.0407 0.033 Uiso 1 1 calc R U . . .
C16 C 0.17473(14) -0.34780(15) -0.08843(8) 0.0326(3) Uani 1 1 d . . . . .
H16 H 0.1529 -0.4130 -0.1154 0.039 Uiso 1 1 calc R U . . .
C17 C 0.11606(13) -0.24278(15) -0.09362(8) 0.0316(3) Uani 1 1 d . . . . .
H17 H 0.0540 -0.2359 -0.1238 0.038 Uiso 1 1 calc R U . . .
C18 C 0.14956(12) -0.14816(13) -0.05413(7) 0.0262(3) Uani 1 1 d . . . . .
C19 C 0.24012(12) -0.15600(12) -0.00998(7) 0.0244(3) Uani 1 1 d . . . . .
H19 H 0.2625 -0.0899 0.0164 0.029 Uiso 1 1 calc R U . . .
C20 C 0.12199(11) 0.06694(13) -0.04766(7) 0.0259(3) Uani 1 1 d . . . . .
C21 C 0.09568(12) 0.13427(14) -0.00509(8) 0.0287(3) Uani 1 1 d . . . . .
H21 H 0.0569 0.0983 0.0181 0.034 Uiso 1 1 calc R U . . .
C22 C 0.17783(11) 0.11755(13) -0.08234(7) 0.0245(3) Uani 1 1 d . . . . .
H22 H 0.1941 0.0709 -0.1123 0.029 Uiso 1 1 calc R U . . .
C23 C 0.20963(10) 0.23836(12) -0.07231(6) 0.0210(2) Uani 1 1 d . . . . .
C24 C 0.27337(12) 0.28964(12) -0.10949(6) 0.0240(3) Uani 1 1 d . . . . .
C25 C 0.18574(11) 0.30848(12) -0.02879(6) 0.0217(2) Uani 1 1 d . . . . .
H25 H 0.2094 0.3902 -0.0215 0.026 Uiso 1 1 calc R U . . .
C26 C 0.12658(11) 0.25586(14) 0.00361(7) 0.0266(3) Uani 1 1 d . . . . .
C27 C 0.12162(15) 0.42483(16) 0.06984(7) 0.0319(3) Uani 1 1 d . . . . .
C28 C 0.04544(15) 0.50453(18) 0.07405(7) 0.0362(4) Uani 1 1 d . . . . .
H28 H -0.0234 0.4878 0.0539 0.043 Uiso 1 1 calc R U . . .
C29 C 0.07087(17) 0.6084(2) 0.10778(9) 0.0508(6) Uani 1 1 d . . . . .
H29 H 0.0195 0.6646 0.1104 0.061 Uiso 1 1 calc R U . . .
C30 C 0.17144(17) 0.6311(2) 0.13790(9) 0.0504(6) Uani 1 1 d . . . . .
H30 H 0.1882 0.7013 0.1623 0.061 Uiso 1 1 calc R U . . .
C31 C 0.24799(14) 0.55191(16) 0.13277(7) 0.0319(3) Uani 1 1 d . . . . .
C32 C 0.22286(14) 0.44876(14) 0.09723(7) 0.0293(3) Uani 1 1 d . . . . .
H32 H 0.2744 0.3957 0.0919 0.035 Uiso 1 1 calc R U . . .
C33 C 0.35592(14) 0.57421(15) 0.16793(6) 0.0295(3) 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
C38 C38 0.416(5) 2_655 ?
C38 C36 1.3900 . ?
C38 N3 1.3900 . ?
C38 C36 1.609(4) 2_655 ?
C38 N3 1.657(4) 2_655 ?
C36 C37 1.3900 . ?
C36 C39 1.409(3) . ?
C36 C36 1.601(6) 2_655 ?
C36 C38 1.609(3) 2_655 ?
C37 C34 1.3900 . ?
C37 H37 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 N3 1.3900 . ?
C35 H35 0.9500 . ?
N3 C38 1.657(3) 2_655 ?
N3 Mn2 2.2360(16) . ?
C39 C36 1.409(3) 2_655 ?
C39 H39B 1.1367 . ?
C35A N3A 1.3900 . ?
C35A C38A 1.3900 . ?
N3A C34A 1.3900 . ?
N3A Mn2 2.4081(18) . ?
C34A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.422(4) . ?
C39A H39A 1.0795 . ?
Mn1 O2 2.1233(14) . ?
Mn1 O8 2.1530(13) 1_545 ?
Mn1 O6 2.1939(11) 3_655 ?
Mn1 N2 2.2531(12) . ?
Mn1 N1 2.2905(15) . ?
Mn1 O1 2.3123(11) . ?
O1 Mn2 2.2147(11) 1_545 ?
O1 H1A 0.8391 . ?
O1 H1B 0.9658 . ?
Mn2 O9 2.0935(16) . ?
Mn2 O9 2.0935(16) 2_655 ?
Mn2 O1 2.2148(11) 1_565 ?
Mn2 O1 2.2148(11) 2_665 ?
Mn2 N3 2.236(3) 2_655 ?
Mn2 N3A 2.408(3) 2_655 ?
O2 C13 1.2649(17) . ?
O3 C13 1.2597(18) . ?
O4 C20 1.3881(17) . ?
O4 C18 1.3955(19) . ?
O5 C24 1.2600(17) . ?
O6 C24 1.2586(17) . ?
O6 Mn1 2.1940(11) 3_655 ?
O7 C26 1.3684(19) . ?
O7 C27 1.381(2) . ?
O8 C33 1.2494(18) . ?
O8 Mn1 2.1530(13) 1_565 ?
O9 C33 1.262(2) . ?
N1 C1 1.324(2) . ?
N1 C5 1.3602(18) . ?
N2 C12 1.322(2) . ?
N2 C6 1.3556(18) . ?
C1 C3 1.399(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(3) . ?
C2 C4 1.405(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.404(2) . ?
C4 C9 1.436(2) . ?
C5 C6 1.436(2) . ?
C6 C7 1.4091(18) . ?
C7 C10 1.402(2) . ?
C7 C8 1.430(2) . ?
C8 C9 1.348(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.375(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.504(2) . ?
C14 C15 1.389(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(2) . ?
C20 C22 1.385(2) . ?
C21 C26 1.394(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.3917(19) . ?
C22 H22 0.9500 . ?
C23 C25 1.3953(19) . ?
C23 C24 1.5104(19) . ?
C25 C26 1.3870(19) . ?
C25 H25 0.9500 . ?
C27 C32 1.384(3) . ?
C27 C28 1.385(2) . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(2) . ?
C31 C33 1.503(3) . ?
C32 H32 0.9500 . ?

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
C38 C38 C36 114.70(13) 2_655 . ?
C38 C38 N3 123.65(15) 2_655 . ?
C36 C38 N3 120.0 . . ?
C38 C38 C36 51.71(16) 2_655 2_655 ?
C36 C38 C36 64.05(18) . 2_655 ?
N3 C38 C36 175.0(2) . 2_655 ?
C38 C38 N3 44.30(15) 2_655 2_655 ?
C36 C38 N3 158.92(13) . 2_655 ?
N3 C38 N3 80.83(13) . 2_655 ?
C36 C38 N3 95.0(3) 2_655 2_655 ?
C38 C36 C37 120.0 . . ?
C38 C36 C39 119.99(19) . . ?
C37 C36 C39 119.98(19) . . ?
C38 C36 C36 64.6 . 2_655 ?
C37 C36 C36 174.5(2) . 2_655 ?
C39 C36 C36 55.38(19) . 2_655 ?
C38 C36 C38 13.58(13) . 2_655 ?
C37 C36 C38 133.09(14) . 2_655 ?
C39 C36 C38 106.7(3) . 2_655 ?
C36 C36 C38 51.33(13) 2_655 2_655 ?
C36 C37 C34 120.0 . . ?
C36 C37 H37 120.0 . . ?
C34 C37 H37 120.0 . . ?
C35 C34 C37 120.0 . . ?
C35 C34 H34 120.0 . . ?
C37 C34 H34 120.0 . . ?
N3 C35 C34 120.0 . . ?
N3 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 N3 C38 120.0 . . ?
C35 N3 C38 131.55(12) . 2_655 ?
C38 N3 C38 12.05(12) . 2_655 ?
C35 N3 Mn2 120.90(12) . . ?
C38 N3 Mn2 119.08(12) . . ?
C38 N3 Mn2 107.34(19) 2_655 . ?
C36 C39 C36 69.2(3) . 2_655 ?
C36 C39 H39B 131.8 . . ?
C36 C39 H39B 118.9 2_655 . ?
N3A C35A C38A 120.0 . . ?
C34A N3A C35A 120.0 . . ?
C34A N3A Mn2 127.18(10) . . ?
C35A N3A Mn2 112.82(11) . . ?
C36A C34A N3A 120.0 . . ?
C34A C36A C37A 120.0 . . ?
C34A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C35A 120.0 . . ?
C37A C38A C39A 121.6(3) . . ?
C35A C38A C39A 118.4(3) . . ?
C38A C39A H39A 115.8 . . ?
O2 Mn1 O8 86.33(5) . 1_545 ?
O2 Mn1 O6 90.19(5) . 3_655 ?
O8 Mn1 O6 169.23(4) 1_545 3_655 ?
O2 Mn1 N2 95.90(5) . . ?
O8 Mn1 N2 84.13(5) 1_545 . ?
O6 Mn1 N2 106.39(4) 3_655 . ?
O2 Mn1 N1 165.79(4) . . ?
O8 Mn1 N1 101.04(5) 1_545 . ?
O6 Mn1 N1 84.61(5) 3_655 . ?
N2 Mn1 N1 73.05(5) . . ?
O2 Mn1 O1 89.61(4) . . ?
O8 Mn1 O1 84.30(5) 1_545 . ?
O6 Mn1 O1 85.48(4) 3_655 . ?
N2 Mn1 O1 166.84(4) . . ?
N1 Mn1 O1 103.11(5) . . ?
Mn2 O1 Mn1 123.48(5) 1_545 . ?
Mn2 O1 H1A 119.8 1_545 . ?
Mn1 O1 H1A 94.7 . . ?
Mn2 O1 H1B 112.5 1_545 . ?
Mn1 O1 H1B 96.8 . . ?
H1A O1 H1B 105.7 . . ?
O9 Mn2 O9 119.59(8) . 2_655 ?
O9 Mn2 O1 86.62(5) . 1_565 ?
O9 Mn2 O1 86.17(5) 2_655 1_565 ?
O9 Mn2 O1 86.17(5) . 2_665 ?
O9 Mn2 O1 86.62(5) 2_655 2_665 ?
O1 Mn2 O1 165.63(6) 1_565 2_665 ?
O9 Mn2 N3 94.60(8) . . ?
O9 Mn2 N3 145.22(8) 2_655 . ?
O1 Mn2 N3 89.98(7) 1_565 . ?
O1 Mn2 N3 102.97(7) 2_665 . ?
O9 Mn2 N3 145.22(10) . 2_655 ?
O9 Mn2 N3 94.60(10) 2_655 2_655 ?
O1 Mn2 N3 102.97(14) 1_565 2_655 ?
O1 Mn2 N3 89.98(13) 2_665 2_655 ?
N3 Mn2 N3 52.72(15) . 2_655 ?
O9 Mn2 N3A 162.78(11) . 2_655 ?
O9 Mn2 N3A 76.50(11) 2_655 2_655 ?
O1 Mn2 N3A 101.42(13) 1_565 2_655 ?
O1 Mn2 N3A 88.93(13) 2_665 2_655 ?
O9 Mn2 N3A 76.50(7) . . ?
O9 Mn2 N3A 162.78(7) 2_655 . ?
O1 Mn2 N3A 88.93(6) 1_565 . ?
O1 Mn2 N3A 101.42(6) 2_665 . ?
N3A Mn2 N3A 88.34(15) 2_655 . ?
C13 O2 Mn1 128.68(11) . . ?
C20 O4 C18 118.78(12) . . ?
C24 O6 Mn1 127.48(9) . 3_655 ?
C26 O7 C27 125.00(13) . . ?
C33 O8 Mn1 130.91(12) . 1_565 ?
C33 O9 Mn2 132.23(12) . . ?
C1 N1 C5 117.94(15) . . ?
C1 N1 Mn1 127.11(12) . . ?
C5 N1 Mn1 114.87(10) . . ?
C12 N2 C6 118.40(12) . . ?
C12 N2 Mn1 125.21(10) . . ?
C6 N2 Mn1 116.00(9) . . ?
N1 C1 C3 123.10(17) . . ?
N1 C1 H1 118.4 . . ?
C3 C1 H1 118.4 . . ?
C3 C2 C4 119.40(18) . . ?
C3 C2 H2 120.3 . . ?
C4 C2 H2 120.3 . . ?
C2 C3 C1 119.21(18) . . ?
C2 C3 H3 120.4 . . ?
C1 C3 H3 120.4 . . ?
C5 C4 C2 117.53(16) . . ?
C5 C4 C9 119.44(15) . . ?
C2 C4 C9 123.04(16) . . ?
N1 C5 C4 122.75(15) . . ?
N1 C5 C6 117.65(13) . . ?
C4 C5 C6 119.59(13) . . ?
N2 C6 C7 122.58(13) . . ?
N2 C6 C5 117.93(12) . . ?
C7 C6 C5 119.47(13) . . ?
C10 C7 C6 117.72(14) . . ?
C10 C7 C8 122.96(14) . . ?
C6 C7 C8 119.32(15) . . ?
C9 C8 C7 121.26(14) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 120.74(15) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C11 C10 C7 119.18(13) . . ?
C11 C10 H10 120.4 . . ?
C7 C10 H10 120.4 . . ?
C10 C11 C12 119.22(15) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 122.88(14) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
O3 C13 O2 125.01(16) . . ?
O3 C13 C14 118.02(13) . . ?
O2 C13 C14 116.96(13) . . ?
C15 C14 C19 119.96(15) . . ?
C15 C14 C13 119.34(13) . . ?
C19 C14 C13 120.66(13) . . ?
C16 C15 C14 120.05(14) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.56(15) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 118.91(16) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.53(14) . . ?
C17 C18 O4 115.56(15) . . ?
C19 C18 O4 122.71(14) . . ?
C18 C19 C14 118.98(13) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
C21 C20 C22 121.43(13) . . ?
C21 C20 O4 117.95(14) . . ?
C22 C20 O4 120.32(14) . . ?
C20 C21 C26 119.27(14) . . ?
C20 C21 H21 120.4 . . ?
C26 C21 H21 120.4 . . ?
C20 C22 C23 118.50(14) . . ?
C20 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C25 121.46(13) . . ?
C22 C23 C24 117.24(12) . . ?
C25 C23 C24 121.28(12) . . ?
O6 C24 O5 125.38(14) . . ?
O6 C24 C23 117.68(12) . . ?
O5 C24 C23 116.91(13) . . ?
C26 C25 C23 118.29(13) . . ?
C26 C25 H25 120.9 . . ?
C23 C25 H25 120.9 . . ?
O7 C26 C25 125.92(14) . . ?
O7 C26 C21 112.97(13) . . ?
C25 C26 C21 120.97(14) . . ?
O7 C27 C32 123.59(16) . . ?
O7 C27 C28 114.24(17) . . ?
C32 C27 C28 121.65(16) . . ?
C29 C28 C27 119.14(18) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.08(18) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.62(18) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.42(18) . . ?
C30 C31 C33 120.04(16) . . ?
C32 C31 C33 120.46(14) . . ?
C27 C32 C31 118.97(15) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
O8 C33 O9 125.17(17) . . ?
O8 C33 C31 118.70(15) . . ?
O9 C33 C31 116.13(14) . . ?

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
C38 C38 C36 C37 -165.9(10) 2_655 . . . ?
N3 C38 C36 C37 0.0 . . . . ?
C36 C38 C36 C37 -176.7(4) 2_655 . . . ?
N3 C38 C36 C37 -170.4(10) 2_655 . . . ?
C38 C38 C36 C39 12.3(9) 2_655 . . . ?
N3 C38 C36 C39 178.2(2) . . . . ?
C36 C38 C36 C39 1.5(2) 2_655 . . . ?
N3 C38 C36 C39 7.8(9) 2_655 . . . ?
C38 C38 C36 C36 10.8(7) 2_655 . . 2_655 ?
N3 C38 C36 C36 176.7(4) . . . 2_655 ?
N3 C38 C36 C36 6.3(8) 2_655 . . 2_655 ?
N3 C38 C36 C38 165.9(10) . . . 2_655 ?
C36 C38 C36 C38 -10.8(7) 2_655 . . 2_655 ?
N3 C38 C36 C38 -4.5(4) 2_655 . . 2_655 ?
C38 C36 C37 C34 0.0 . . . . ?
C39 C36 C37 C34 -178.2(2) . . . . ?
C38 C36 C37 C34 -4.5(3) 2_655 . . . ?
C36 C37 C34 C35 0.0 . . . . ?
C37 C34 C35 N3 0.0 . . . . ?
C34 C35 N3 C38 0.0 . . . . ?
C34 C35 N3 C38 4.3(3) . . . 2_655 ?
C34 C35 N3 Mn2 178.33(17) . . . . ?
C38 C38 N3 C35 164.6(11) 2_655 . . . ?
C36 C38 N3 C35 0.0 . . . . ?
N3 C38 N3 C35 176.5(4) 2_655 . . . ?
C36 C38 N3 C38 -164.6(11) . . . 2_655 ?
N3 C38 N3 C38 11.9(8) 2_655 . . 2_655 ?
C38 C38 N3 Mn2 -13.8(10) 2_655 . . . ?
C36 C38 N3 Mn2 -178.36(17) . . . . ?
N3 C38 N3 Mn2 -1.8(2) 2_655 . . . ?
C38 C36 C39 C36 -1.7(2) . . . 2_655 ?
C37 C36 C39 C36 176.5(4) . . . 2_655 ?
C38 C36 C39 C36 1.31(7) 2_655 . . 2_655 ?
C38A C35A N3A C34A 0.0 . . . . ?
C38A C35A N3A Mn2 179.48(13) . . . . ?
C35A N3A C34A C36A 0.0 . . . . ?
Mn2 N3A C34A C36A -179.40(15) . . . . ?
N3A C34A C36A C37A 0.0 . . . . ?
C34A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C35A 0.0 . . . . ?
C36A C37A C38A C39A 179.0(3) . . . . ?
N3A C35A C38A C37A 0.0 . . . . ?
N3A C35A C38A C39A -179.0(3) . . . . ?
C5 N1 C1 C3 -0.3(3) . . . . ?
Mn1 N1 C1 C3 -177.20(15) . . . . ?
C4 C2 C3 C1 1.3(3) . . . . ?
N1 C1 C3 C2 -1.6(3) . . . . ?
C3 C2 C4 C5 0.7(3) . . . . ?
C3 C2 C4 C9 -179.02(19) . . . . ?
C1 N1 C5 C4 2.6(2) . . . . ?
Mn1 N1 C5 C4 179.79(11) . . . . ?
C1 N1 C5 C6 -176.28(14) . . . . ?
Mn1 N1 C5 C6 0.96(16) . . . . ?
C2 C4 C5 N1 -2.7(2) . . . . ?
C9 C4 C5 N1 176.99(15) . . . . ?
C2 C4 C5 C6 176.08(15) . . . . ?
C9 C4 C5 C6 -4.2(2) . . . . ?
C12 N2 C6 C7 0.38(19) . . . . ?
Mn1 N2 C6 C7 173.58(10) . . . . ?
C12 N2 C6 C5 178.88(12) . . . . ?
Mn1 N2 C6 C5 -7.93(15) . . . . ?
N1 C5 C6 N2 4.64(19) . . . . ?
C4 C5 C6 N2 -174.23(13) . . . . ?
N1 C5 C6 C7 -176.81(13) . . . . ?
C4 C5 C6 C7 4.3(2) . . . . ?
N2 C6 C7 C10 -1.8(2) . . . . ?
C5 C6 C7 C10 179.71(13) . . . . ?
N2 C6 C7 C8 177.32(13) . . . . ?
C5 C6 C7 C8 -1.2(2) . . . . ?
C10 C7 C8 C9 176.89(16) . . . . ?
C6 C7 C8 C9 -2.2(2) . . . . ?
C7 C8 C9 C4 2.4(3) . . . . ?
C5 C4 C9 C8 0.9(2) . . . . ?
C2 C4 C9 C8 -179.41(17) . . . . ?
C6 C7 C10 C11 1.9(2) . . . . ?
C8 C7 C10 C11 -177.24(15) . . . . ?
C7 C10 C11 C12 -0.6(2) . . . . ?
C6 N2 C12 C11 1.0(2) . . . . ?
Mn1 N2 C12 C11 -171.48(11) . . . . ?
C10 C11 C12 N2 -0.9(2) . . . . ?
Mn1 O2 C13 O3 15.9(2) . . . . ?
Mn1 O2 C13 C14 -163.11(9) . . . . ?
O3 C13 C14 C15 176.11(13) . . . . ?
O2 C13 C14 C15 -4.85(19) . . . . ?
O3 C13 C14 C19 -6.27(19) . . . . ?
O2 C13 C14 C19 172.77(13) . . . . ?
C19 C14 C15 C16 0.1(2) . . . . ?
C13 C14 C15 C16 177.72(13) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C16 C17 C18 O4 -174.71(14) . . . . ?
C20 O4 C18 C17 -145.39(15) . . . . ?
C20 O4 C18 C19 39.7(2) . . . . ?
C17 C18 C19 C14 -0.9(2) . . . . ?
O4 C18 C19 C14 173.76(13) . . . . ?
C15 C14 C19 C18 0.7(2) . . . . ?
C13 C14 C19 C18 -176.92(12) . . . . ?
C18 O4 C20 C21 -123.41(17) . . . . ?
C18 O4 C20 C22 62.7(2) . . . . ?
C22 C20 C21 C26 -0.5(2) . . . . ?
O4 C20 C21 C26 -174.30(14) . . . . ?
C21 C20 C22 C23 1.7(2) . . . . ?
O4 C20 C22 C23 175.33(13) . . . . ?
C20 C22 C23 C25 -0.5(2) . . . . ?
C20 C22 C23 C24 178.02(14) . . . . ?
Mn1 O6 C24 O5 -9.3(2) 3_655 . . . ?
Mn1 O6 C24 C23 168.56(9) 3_655 . . . ?
C22 C23 C24 O6 -155.38(14) . . . . ?
C25 C23 C24 O6 23.1(2) . . . . ?
C22 C23 C24 O5 22.7(2) . . . . ?
C25 C23 C24 O5 -158.77(14) . . . . ?
C22 C23 C25 C26 -1.8(2) . . . . ?
C24 C23 C25 C26 179.77(14) . . . . ?
C27 O7 C26 C25 -19.8(3) . . . . ?
C27 O7 C26 C21 164.57(18) . . . . ?
C23 C25 C26 O7 -172.31(16) . . . . ?
C23 C25 C26 C21 3.0(2) . . . . ?
C20 C21 C26 O7 173.96(16) . . . . ?
C20 C21 C26 C25 -1.9(2) . . . . ?
C26 O7 C27 C32 -49.4(3) . . . . ?
C26 O7 C27 C28 138.81(19) . . . . ?
O7 C27 C28 C29 170.02(19) . . . . ?
C32 C27 C28 C29 -2.0(3) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C28 C29 C30 C31 2.3(4) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C29 C30 C31 C33 -177.0(2) . . . . ?
O7 C27 C32 C31 -167.28(15) . . . . ?
C28 C27 C32 C31 3.9(2) . . . . ?
C30 C31 C32 C27 -2.7(3) . . . . ?
C33 C31 C32 C27 173.90(15) . . . . ?
Mn1 O8 C33 O9 -68.0(2) 1_565 . . . ?
Mn1 O8 C33 C31 113.01(17) 1_565 . . . ?
Mn2 O9 C33 O8 17.4(3) . . . . ?
Mn2 O9 C33 C31 -163.67(12) . . . . ?
C30 C31 C33 O8 -175.05(19) . . . . ?
C32 C31 C33 O8 8.3(2) . . . . ?
C30 C31 C33 O9 5.9(3) . . . . ?
C32 C31 C33 O9 -170.71(15) . . . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_complex4b
_database_code_depnum_ccdc_archive 'CCDC 2006727'
loop_
_audit_author_name
_audit_author_address
YangDongdong
;ShanXiUniversity
China
;
_audit_update_record             
;
2020-05-30 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H44 Mn2 N4 O18'
_chemical_formula_sum            'C62 H44 Mn2 N4 O18'
_chemical_formula_weight         1242.89

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                   10.2097(9)
_cell_length_b                   10.7615(10)
_cell_length_c                   13.8645(13)
_cell_angle_alpha                81.129(2)
_cell_angle_beta                 79.737(2)
_cell_angle_gamma                64.205(2)
_cell_volume                     1344.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4362
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      23.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             638
_exptl_transmission_factor_min   0.6721
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.554
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_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            20221
_diffrn_reflns_av_unetI/netI     0.1647
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.529
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6756
_reflns_number_gt                3138
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0173P)²+1.8890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6756
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1997
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.58749(6) 0.73314(6) 0.03932(4) 0.03592(18) Uani 1 1 d . . . . .
C1 C 0.3738(4) 0.7799(4) 0.1926(3) 0.0378(10) Uani 1 1 d . . . . .
C2 C 0.2545(4) 0.7885(4) 0.2752(3) 0.0326(9) Uani 1 1 d . . . . .
C3 C 0.2655(4) 0.6677(4) 0.3331(3) 0.0366(10) Uani 1 1 d . . . . .
H3 H 0.3438 0.5834 0.3194 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1593(4) 0.6747(4) 0.4106(3) 0.0367(10) Uani 1 1 d . . . . .
C5 C 0.0392(4) 0.7978(4) 0.4291(3) 0.0376(10) Uani 1 1 d . . . . .
H5 H -0.0333 0.8012 0.4812 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0285(4) 0.9155(4) 0.3691(3) 0.0355(10) Uani 1 1 d . . . . .
C7 C 0.1365(4) 0.9128(4) 0.2934(3) 0.0384(10) Uani 1 1 d . . . . .
H7 H 0.1300 0.9937 0.2550 0.046 Uiso 1 1 calc R U . . .
C8 C -0.1710(4) 1.1324(4) 0.3248(3) 0.0351(9) Uani 1 1 d . . . . .
C9 C -0.2102(4) 1.0943(4) 0.2480(3) 0.0344(9) Uani 1 1 d . . . . .
H9 H -0.1689 1.0019 0.2346 0.041 Uiso 1 1 calc R U . . .
C10 C -0.3115(4) 1.1944(4) 0.1906(3) 0.0312(9) Uani 1 1 d . . . . .
C11 C -0.3686(4) 1.3312(4) 0.2101(3) 0.0385(10) Uani 1 1 d . . . . .
H11 H -0.4377 1.3989 0.1726 0.046 Uiso 1 1 calc R U . . .
C12 C -0.3238(4) 1.3681(4) 0.2847(3) 0.0415(10) Uani 1 1 d . . . . .
H12 H -0.3608 1.4608 0.2964 0.050 Uiso 1 1 calc R U . . .
C13 C -0.2245(4) 1.2683(4) 0.3421(3) 0.0415(10) Uani 1 1 d . . . . .
H13 H -0.1939 1.2933 0.3924 0.050 Uiso 1 1 calc R U . . .
C14 C -0.3609(5) 1.1547(4) 0.1084(3) 0.0410(10) Uani 1 1 d . . . . .
C15 C 0.2555(5) 0.3562(4) 0.3932(3) 0.0588(13) Uani 1 1 d . . . . .
H15 H 0.1754 0.3963 0.3579 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2724(5) 0.4308(4) 0.4573(3) 0.0470(11) Uani 1 1 d . . . . .
C17 C 0.3910(5) 0.3741(5) 0.5085(3) 0.0570(12) Uani 1 1 d . . . . .
H17 H 0.4033 0.4256 0.5514 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4925(5) 0.2394(5) 0.4956(3) 0.0619(13) Uani 1 1 d . . . . .
H18 H 0.5735 0.1996 0.5301 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4735(5) 0.1644(4) 0.4319(3) 0.0521(12) Uani 1 1 d . . . . .
H19 H 0.5414 0.0736 0.4237 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3555(5) 0.2225(4) 0.3803(3) 0.0486(11) Uani 1 1 d . . . . .
C21 C 0.3296(5) 0.1470(4) 0.3084(4) 0.0630(14) Uani 1 1 d . . . . .
C22 C 0.7584(5) 0.4428(4) -0.0513(3) 0.0559(12) Uani 1 1 d . . . . .
H22 H 0.6864 0.4818 -0.0933 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8599(5) 0.3089(5) -0.0613(4) 0.0640(14) Uani 1 1 d . . . . .
H23 H 0.8562 0.2586 -0.1088 0.077 Uiso 1 1 calc R U . . .
C24 C 0.9668(5) 0.2507(5) -0.0001(4) 0.0628(14) Uani 1 1 d . . . . .
H24 H 1.0375 0.1604 -0.0056 0.075 Uiso 1 1 calc R U . . .
C25 C 0.9676(4) 0.3280(4) 0.0695(3) 0.0512(12) Uani 1 1 d . . . . .
H25 H 1.0395 0.2904 0.1117 0.061 Uiso 1 1 calc R U . . .
C26 C 0.8623(4) 0.4610(4) 0.0767(3) 0.0382(10) Uani 1 1 d . . . . .
C27 C 0.8530(4) 0.5494(4) 0.1521(3) 0.0375(10) Uani 1 1 d . . . . .
C28 C 0.7326(4) 0.7617(4) 0.2144(3) 0.0485(11) Uani 1 1 d . . . . .
H28 H 0.6617 0.8525 0.2088 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8150(5) 0.7225(5) 0.2899(3) 0.0563(12) Uani 1 1 d . . . . .
H29 H 0.8001 0.7840 0.3353 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9186(6) 0.5921(5) 0.2964(4) 0.0770(16) Uani 1 1 d . . . . .
H30 H 0.9751 0.5613 0.3482 0.092 Uiso 1 1 calc R U . . .
C31 C 0.9419(5) 0.5029(5) 0.2264(4) 0.0688(15) Uani 1 1 d . . . . .
H31 H 1.0160 0.4135 0.2293 0.083 Uiso 1 1 calc R U . . .
N1 N 0.7576(3) 0.5198(3) 0.0154(2) 0.0409(8) Uani 1 1 d . . . . .
N2 N 0.7477(3) 0.6775(3) 0.1482(2) 0.0380(8) Uani 1 1 d . . . . .
O1 O 0.4430(3) 0.6699(3) 0.1520(2) 0.0492(8) Uani 1 1 d . . . . .
O2 O 0.4031(3) 0.8836(3) 0.16695(19) 0.0474(7) Uani 1 1 d . . . . .
O3 O 0.1627(3) 0.5632(3) 0.4757(2) 0.0558(8) Uani 1 1 d . . . . .
O4 O 0.2309(5) 0.1989(3) 0.2596(3) 0.1176(17) Uani 1 1 d . . . . .
O5 O 0.4271(4) 0.0198(3) 0.3037(2) 0.0708(10) Uani 1 1 d . . . . .
H5A H 0.4079 -0.0171 0.2639 0.106 Uiso 1 1 calc R U . . .
O6 O -0.0888(3) 1.0374(3) 0.39491(18) 0.0551(8) Uani 1 1 d . . . . .
O7 O -0.2886(3) 1.0371(3) 0.0810(2) 0.0662(9) Uani 1 1 d . . . . .
O8 O -0.4737(3) 1.2459(3) 0.0747(2) 0.0565(8) Uani 1 1 d . . . . .
O9 O 0.6693(3) 0.8816(2) -0.02657(18) 0.0461(7) Uani 1 1 d . . . . .
H9A H 0.6613 0.9323 0.0147 0.069 Uiso 1 1 d R U . . .
H9B H 0.6216 0.9412 -0.0862 0.069 Uiso 1 1 d R 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 O8 2.053(3) 2_575 ?
Mn1 O9 2.127(3) . ?
Mn1 O1 2.192(3) . ?
Mn1 N1 2.226(3) . ?
Mn1 N2 2.249(3) . ?
Mn1 O2 2.518(3) . ?
C1 O1 1.246(4) . ?
C1 O2 1.262(4) . ?
C1 C2 1.497(5) . ?
C2 C7 1.378(5) . ?
C2 C3 1.389(5) . ?
C3 C4 1.369(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 O3 1.378(4) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(5) . ?
C6 O6 1.381(4) . ?
C7 H7 0.9300 . ?
C8 C13 1.364(5) . ?
C8 C9 1.375(5) . ?
C8 O6 1.390(4) . ?
C9 C10 1.387(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 C14 1.510(5) . ?
C11 C12 1.375(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O7 1.236(4) . ?
C14 O8 1.255(4) . ?
C15 C16 1.363(5) . ?
C15 C20 1.371(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(6) . ?
C16 O3 1.404(4) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.501(6) . ?
C21 O4 1.193(5) . ?
C21 O5 1.299(5) . ?
C22 N1 1.330(5) . ?
C22 C23 1.371(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(5) . ?
C25 H25 0.9300 . ?
C26 N1 1.355(4) . ?
C26 C27 1.483(5) . ?
C27 N2 1.329(4) . ?
C27 C31 1.383(5) . ?
C28 N2 1.332(5) . ?
C28 C29 1.360(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.341(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
O5 H5A 0.8200 . ?
O8 Mn1 2.053(3) 2_575 ?
O9 H9A 0.8200 . ?
O9 H9B 1.0204 . ?

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 94.69(11) 2_575 . ?
O8 Mn1 O1 95.09(11) 2_575 . ?
O9 Mn1 O1 150.71(10) . . ?
O8 Mn1 N1 96.96(11) 2_575 . ?
O9 Mn1 N1 110.15(11) . . ?
O1 Mn1 N1 95.95(11) . . ?
O8 Mn1 N2 168.90(12) 2_575 . ?
O9 Mn1 N2 85.63(10) . . ?
O1 Mn1 N2 89.90(11) . . ?
N1 Mn1 N2 72.62(12) . . ?
O8 Mn1 O2 105.91(10) 2_575 . ?
O9 Mn1 O2 95.84(9) . . ?
O1 Mn1 O2 54.91(9) . . ?
N1 Mn1 O2 143.72(10) . . ?
N2 Mn1 O2 85.06(10) . . ?
O1 C1 O2 121.8(4) . . ?
O1 C1 C2 119.1(4) . . ?
O2 C1 C2 119.1(4) . . ?
C7 C2 C3 120.7(4) . . ?
C7 C2 C1 121.0(4) . . ?
C3 C2 C1 118.3(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 O3 123.9(3) . . ?
C5 C4 O3 114.9(4) . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 O6 122.2(4) . . ?
C5 C6 O6 116.3(4) . . ?
C6 C7 C2 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C2 C7 H7 120.5 . . ?
C13 C8 C9 120.9(3) . . ?
C13 C8 O6 115.7(3) . . ?
C9 C8 O6 123.1(3) . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 C14 120.0(3) . . ?
C9 C10 C14 120.7(3) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C8 C13 C12 119.7(4) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O7 C14 O8 126.1(4) . . ?
O7 C14 C10 117.9(4) . . ?
O8 C14 C10 115.9(4) . . ?
C16 C15 C20 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C20 C15 H15 119.7 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 O3 119.8(4) . . ?
C17 C16 O3 119.6(4) . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 119.4(4) . . ?
C19 C20 C21 123.0(4) . . ?
C15 C20 C21 117.6(4) . . ?
O4 C21 O5 123.3(5) . . ?
O4 C21 C20 123.5(4) . . ?
O5 C21 C20 113.2(4) . . ?
N1 C22 C23 123.4(4) . . ?
N1 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 118.8(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N1 C26 C25 121.6(4) . . ?
N1 C26 C27 115.4(3) . . ?
C25 C26 C27 123.0(4) . . ?
N2 C27 C31 120.3(4) . . ?
N2 C27 C26 116.1(3) . . ?
C31 C27 C26 123.5(4) . . ?
N2 C28 C29 123.7(4) . . ?
N2 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
C30 C29 C28 117.7(4) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C29 C30 C31 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C27 C31 C30 118.8(4) . . ?
C27 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C22 N1 C26 117.6(3) . . ?
C22 N1 Mn1 124.4(3) . . ?
C26 N1 Mn1 117.9(2) . . ?
C27 N2 C28 119.1(3) . . ?
C27 N2 Mn1 117.6(2) . . ?
C28 N2 Mn1 122.9(3) . . ?
C1 O1 Mn1 99.4(2) . . ?
C1 O2 Mn1 83.8(2) . . ?
C4 O3 C16 119.1(3) . . ?
C21 O5 H5A 109.5 . . ?
C6 O6 C8 121.4(3) . . ?
C14 O8 Mn1 136.1(3) . 2_575 ?
Mn1 O9 H9A 109.6 . . ?
Mn1 O9 H9B 115.4 . . ?
H9A O9 H9B 108.9 . . ?

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 -151.0(4) . . . . ?
O2 C1 C2 C7 30.2(5) . . . . ?
O1 C1 C2 C3 28.8(5) . . . . ?
O2 C1 C2 C3 -150.0(3) . . . . ?
C7 C2 C3 C4 -1.9(5) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 2.9(5) . . . . ?
C2 C3 C4 O3 -176.6(3) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
O3 C4 C5 C6 178.4(3) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C4 C5 C6 O6 -175.8(3) . . . . ?
C5 C6 C7 C2 2.6(5) . . . . ?
O6 C6 C7 C2 176.5(3) . . . . ?
C3 C2 C7 C6 -0.8(5) . . . . ?
C1 C2 C7 C6 179.1(3) . . . . ?
C13 C8 C9 C10 -3.6(6) . . . . ?
O6 C8 C9 C10 169.5(3) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C8 C9 C10 C14 -177.6(3) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C14 C10 C11 C12 -179.9(3) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C9 C8 C13 C12 2.8(6) . . . . ?
O6 C8 C13 C12 -170.7(3) . . . . ?
C11 C12 C13 C8 -0.2(6) . . . . ?
C11 C10 C14 O7 166.6(4) . . . . ?
C9 C10 C14 O7 -14.2(6) . . . . ?
C11 C10 C14 O8 -13.9(5) . . . . ?
C9 C10 C14 O8 165.4(4) . . . . ?
C20 C15 C16 C17 1.2(7) . . . . ?
C20 C15 C16 O3 -174.6(4) . . . . ?
C15 C16 C17 C18 -1.0(7) . . . . ?
O3 C16 C17 C18 174.8(4) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C18 C19 C20 C15 -0.4(7) . . . . ?
C18 C19 C20 C21 179.1(4) . . . . ?
C16 C15 C20 C19 -0.5(7) . . . . ?
C16 C15 C20 C21 -180.0(4) . . . . ?
C19 C20 C21 O4 -176.2(5) . . . . ?
C15 C20 C21 O4 3.2(8) . . . . ?
C19 C20 C21 O5 2.8(7) . . . . ?
C15 C20 C21 O5 -177.8(4) . . . . ?
N1 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C24 C25 C26 N1 -1.1(6) . . . . ?
C24 C25 C26 C27 177.9(4) . . . . ?
N1 C26 C27 N2 -2.9(5) . . . . ?
C25 C26 C27 N2 178.1(4) . . . . ?
N1 C26 C27 C31 173.9(4) . . . . ?
C25 C26 C27 C31 -5.1(6) . . . . ?
N2 C28 C29 C30 1.1(7) . . . . ?
C28 C29 C30 C31 1.7(8) . . . . ?
N2 C27 C31 C30 0.2(7) . . . . ?
C26 C27 C31 C30 -176.5(4) . . . . ?
C29 C30 C31 C27 -2.4(8) . . . . ?
C23 C22 N1 C26 -0.7(6) . . . . ?
C23 C22 N1 Mn1 -176.4(3) . . . . ?
C25 C26 N1 C22 1.3(6) . . . . ?
C27 C26 N1 C22 -177.7(4) . . . . ?
C25 C26 N1 Mn1 177.4(3) . . . . ?
C27 C26 N1 Mn1 -1.7(4) . . . . ?
C31 C27 N2 C28 2.4(6) . . . . ?
C26 C27 N2 C28 179.4(3) . . . . ?
C31 C27 N2 Mn1 -170.9(3) . . . . ?
C26 C27 N2 Mn1 6.0(4) . . . . ?
C29 C28 N2 C27 -3.2(6) . . . . ?
C29 C28 N2 Mn1 169.8(3) . . . . ?
O2 C1 O1 Mn1 -3.2(4) . . . . ?
C2 C1 O1 Mn1 178.0(3) . . . . ?
O1 C1 O2 Mn1 2.8(3) . . . . ?
C2 C1 O2 Mn1 -178.4(3) . . . . ?
C3 C4 O3 C16 -6.9(5) . . . . ?
C5 C4 O3 C16 173.5(3) . . . . ?
C15 C16 O3 C4 -81.9(5) . . . . ?
C17 C16 O3 C4 102.2(5) . . . . ?
C7 C6 O6 C8 49.2(5) . . . . ?
C5 C6 O6 C8 -136.7(4) . . . . ?
C13 C8 O6 C6 -146.0(4) . . . . ?
C9 C8 O6 C6 40.6(5) . . . . ?
O7 C14 O8 Mn1 -6.2(7) . . . 2_575 ?
C10 C14 O8 Mn1 174.3(3) . . . 2_575 ?

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
O9 H9B O2 1.02 1.98 2.844(4) 141.2 2_675
O9 H9A O7 0.82 1.84 2.615(4) 158.1 1_655
O5 H5A O2 0.82 1.86 2.671(4) 169.1 1_545
C31 H31 O4 0.93 2.44 3.352(6) 167.7 1_655
C28 H28 O7 0.93 2.61 3.185(5) 120.5 1_655
C28 H28 O5 0.93 2.56 3.334(5) 140.7 1_565

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_complex2b
_database_code_depnum_ccdc_archive 'CCDC 2006725'
loop_
_audit_author_name
_audit_author_address
YangDongdong
;ShanXiUniversity
China
;
_audit_update_record             
;
2020-05-30 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H31 Mn N6 O10 [+ solvent = 8(H2 O)]'
_chemical_formula_sum            'C39 H47 Mn N6 O18'
_chemical_formula_weight         942.76

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                   11.4113(14)
_cell_length_b                   13.9536(16)
_cell_length_c                   14.7230(18)
_cell_angle_alpha                105.212(3)
_cell_angle_beta                 92.722(4)
_cell_angle_gamma                107.323(3)
_cell_volume                     2139.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4378
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      23.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   0.6341
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.393
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(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            24377
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         28.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             10409
_reflns_number_gt                5070
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10409
_refine_ls_number_parameters     505
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.991
_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 0.42436(4) 0.38070(4) 0.35838(4) 0.02672(15) Uani 1 1 d . U . . .
O1 O -0.4018(2) 0.1414(2) 0.18709(18) 0.0562(8) Uani 1 1 d . . . . .
H1 H -0.4444 0.1188 0.1349 0.084 Uiso 1 1 calc R U . . .
O2 O -0.3484(2) -0.0019(2) 0.13390(17) 0.0538(8) Uani 1 1 d . . . . .
O3 O -0.1487(2) 0.32479(17) 0.50669(17) 0.0430(7) Uani 1 1 d . . . . .
O4 O -0.0585(2) 0.00512(19) 0.40821(17) 0.0462(7) Uani 1 1 d . . . . .
O5 O 0.3076(2) 0.42713(17) 0.45995(17) 0.0403(6) Uani 1 1 d . . . . .
O6 O 0.3895(2) 0.57742(17) 0.57459(16) 0.0355(6) Uani 1 1 d . U . . .
O7 O 0.2143(3) -0.0253(2) 0.1565(2) 0.0664(8) Uani 1 1 d . . . . .
H7 H 0.2632 -0.0211 0.1175 0.100 Uiso 1 1 calc R U . . .
O8 O 0.1542(4) -0.1931(3) 0.0744(3) 0.1077(13) Uani 1 1 d . U . . .
O9 O 0.5061(2) 0.31028(18) 0.22584(16) 0.0443(6) Uani 1 1 d . . . . .
H9A H 0.5534 0.2755 0.2242 0.066 Uiso 1 1 d R U . . .
H9B H 0.4796 0.3029 0.1710 0.066 Uiso 1 1 d R U . . .
N1 N 0.3772(2) 0.2288(2) 0.3954(2) 0.0335(7) Uani 1 1 d . . . . .
N2 N 0.3587(2) 0.0664(2) 0.3956(2) 0.0319(7) Uani 1 1 d . . . . .
N3 N 0.4695(3) -0.3109(2) 0.3204(2) 0.0355(7) Uani 1 1 d . . . . .
N4 N 0.4735(3) 0.5337(2) 0.3250(2) 0.0400(8) Uani 1 1 d . . . . .
N5 N 0.2496(3) 0.3115(2) 0.2533(2) 0.0375(7) Uani 1 1 d . . . . .
N6 N 0.1054(3) 0.1895(2) 0.1427(2) 0.0411(8) Uani 1 1 d . . . . .
C1 C -0.2572(3) 0.1113(3) 0.2871(2) 0.0335(8) Uani 1 1 d . . . . .
C2 C -0.2372(3) 0.2066(3) 0.3560(3) 0.0361(8) Uani 1 1 d . . . . .
H2 H -0.2780 0.2525 0.3467 0.043 Uiso 1 1 calc R U . . .
C3 C -0.1574(3) 0.2325(3) 0.4374(2) 0.0327(8) Uani 1 1 d . . . . .
C4 C -0.0968(3) 0.1645(3) 0.4537(2) 0.0353(8) Uani 1 1 d . . . . .
H4 H -0.0436 0.1820 0.5097 0.042 Uiso 1 1 calc R U . . .
C5 C -0.1173(3) 0.0704(3) 0.3849(2) 0.0332(8) Uani 1 1 d . . . . .
C6 C -0.1972(3) 0.0426(3) 0.3025(2) 0.0346(8) Uani 1 1 d . . . . .
H6 H -0.2110 -0.0218 0.2575 0.042 Uiso 1 1 calc R U . . .
C7 C -0.3421(3) 0.0799(3) 0.1950(3) 0.0386(9) Uani 1 1 d . . . . .
C8 C -0.0343(3) 0.3867(2) 0.5603(2) 0.0331(8) Uani 1 1 d . . . . .
C9 C 0.0745(3) 0.4025(2) 0.5217(2) 0.0306(8) Uani 1 1 d . . . . .
H9 H 0.0752 0.3659 0.4592 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1840(3) 0.4738(2) 0.5767(2) 0.0268(7) Uani 1 1 d . . . . .
C11 C 0.1811(3) 0.5274(2) 0.6703(2) 0.0350(8) Uani 1 1 d . . . . .
H11 H 0.2531 0.5765 0.7071 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0714(3) 0.5078(3) 0.7083(3) 0.0456(10) Uani 1 1 d . . . . .
H12 H 0.0701 0.5425 0.7712 0.055 Uiso 1 1 calc R U . . .
C13 C -0.0369(3) 0.4368(3) 0.6536(3) 0.0436(10) Uani 1 1 d . . . . .
H13 H -0.1106 0.4231 0.6797 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3040(3) 0.4945(2) 0.5346(2) 0.0281(7) Uani 1 1 d . U . . .
C15 C -0.0470(4) -0.0767(3) 0.3356(3) 0.0430(9) Uani 1 1 d . . . . .
C16 C 0.0380(3) -0.0578(3) 0.2737(3) 0.0432(9) Uani 1 1 d . . . . .
H16 H 0.0849 0.0106 0.2774 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0529(4) -0.1412(3) 0.2064(3) 0.0497(10) Uani 1 1 d . . . . .
C18 C -0.0165(5) -0.2438(3) 0.2009(4) 0.0739(14) Uani 1 1 d . . . . .
H18 H -0.0051 -0.3000 0.1560 0.089 Uiso 1 1 calc R U . . .
C19 C -0.1017(5) -0.2614(3) 0.2621(4) 0.0788(15) Uani 1 1 d . . . . .
H19 H -0.1495 -0.3297 0.2580 0.095 Uiso 1 1 calc R U . . .
C20 C -0.1167(4) -0.1776(3) 0.3302(3) 0.0607(12) Uani 1 1 d . . . . .
H20 H -0.1740 -0.1897 0.3722 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1446(5) -0.1226(4) 0.1394(3) 0.0647(13) Uani 1 1 d . . . . .
C22 C 0.4164(3) 0.1481(2) 0.3635(2) 0.0328(8) Uani 1 1 d . . . . .
H22 H 0.4769 0.1475 0.3234 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2895(3) 0.1962(3) 0.4516(3) 0.0426(9) Uani 1 1 d . . . . .
H23 H 0.2447 0.2368 0.4842 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2774(3) 0.0975(3) 0.4527(3) 0.0440(10) Uani 1 1 d . . . . .
H24 H 0.2247 0.0584 0.4856 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3825(3) -0.0318(2) 0.3754(3) 0.0332(8) Uani 1 1 d . . . . .
C26 C 0.3687(3) -0.0869(2) 0.4420(3) 0.0385(9) Uani 1 1 d . . . . .
H26 H 0.3405 -0.0619 0.4989 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3969(3) -0.1788(2) 0.4235(3) 0.0374(9) Uani 1 1 d . . . . .
H27 H 0.3874 -0.2162 0.4679 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4391(3) -0.2158(2) 0.3396(3) 0.0353(8) Uani 1 1 d . . . . .
C29 C 0.4504(4) -0.1617(3) 0.2728(3) 0.0478(10) Uani 1 1 d . . . . .
H29 H 0.4772 -0.1874 0.2155 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4222(3) -0.0693(3) 0.2905(3) 0.0436(10) Uani 1 1 d . . . . .
H30 H 0.4301 -0.0328 0.2454 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5485(4) -0.3385(3) 0.2587(3) 0.0635(13) Uani 1 1 d . . . . .
H31 H 0.5918 -0.2999 0.2212 0.076 Uiso 1 1 calc R U . . .
C32 C 0.5504(4) 0.5670(3) 0.2638(3) 0.0613(13) Uani 1 1 d . . . . .
H32 H 0.5977 0.5297 0.2301 0.074 Uiso 1 1 calc R U . . .
C33 C 0.4264(3) 0.6105(3) 0.3611(3) 0.0398(9) Uani 1 1 d . . . . .
C34 C 0.2248(3) 0.2250(3) 0.1836(3) 0.0421(9) Uani 1 1 d . . . . .
H34 H 0.2826 0.1916 0.1644 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1392(3) 0.3323(3) 0.2581(3) 0.0503(11) Uani 1 1 d . . . . .
H35 H 0.1273 0.3890 0.3019 0.060 Uiso 1 1 calc R U . . .
C36 C 0.0508(3) 0.2590(3) 0.1905(3) 0.0563(12) Uani 1 1 d . . . . .
H36 H -0.0311 0.2561 0.1787 0.068 Uiso 1 1 calc R U . . .
C37 C 0.0502(3) 0.0941(3) 0.0685(2) 0.0343(8) Uani 1 1 d . U . . .
C38 C 0.1132(3) 0.0675(3) -0.0061(3) 0.0430(9) Uani 1 1 d . U . . .
H38 H 0.1894 0.1134 -0.0104 0.052 Uiso 1 1 calc R U . . .
C39 C -0.0633(3) 0.0273(3) 0.0746(2) 0.0443(10) Uani 1 1 d . . . . .
H39 H -0.1062 0.0462 0.1248 0.053 Uiso 1 1 calc R U . . .
O10 O 0.3839(3) 0.0333(3) 0.0585(2) 0.0939(12) Uani 1 1 d . . . . .
H10A H 0.3588 0.0617 0.0228 0.141 Uiso 1 1 d R U . . .
H10B H 0.4061 -0.0139 0.0260 0.141 Uiso 1 1 d R 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 O6 2.142(2) 2_666 ?
Mn1 O5 2.151(2) . ?
Mn1 N4 2.231(3) . ?
Mn1 N1 2.244(3) . ?
Mn1 N5 2.254(3) . ?
Mn1 O9 2.314(2) . ?
O1 C7 1.268(4) . ?
O1 H1 0.8200 . ?
O2 C7 1.234(4) . ?
O3 C3 1.391(4) . ?
O3 C8 1.394(4) . ?
O4 C5 1.379(4) . ?
O4 C15 1.387(4) . ?
O5 C14 1.256(4) . ?
O6 C14 1.246(4) . ?
O6 Mn1 2.142(2) 2_666 ?
O7 C21 1.303(5) . ?
O7 H7 0.8200 . ?
O8 C21 1.215(5) . ?
O9 H9A 0.8232 . ?
O9 H9B 0.8179 . ?
N1 C22 1.314(4) . ?
N1 C23 1.378(4) . ?
N2 C22 1.350(4) . ?
N2 C24 1.371(4) . ?
N2 C25 1.434(4) . ?
N3 C33 1.362(4) 1_545 ?
N3 C31 1.374(4) . ?
N3 C28 1.431(4) . ?
N4 C33 1.339(4) . ?
N4 C32 1.360(5) . ?
N5 C34 1.307(4) . ?
N5 C35 1.375(4) . ?
N6 C34 1.352(4) . ?
N6 C36 1.366(4) . ?
N6 C37 1.426(4) . ?
C1 C6 1.390(4) . ?
C1 C2 1.392(4) . ?
C1 C7 1.510(5) . ?
C2 C3 1.367(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(4) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.372(4) . ?
C8 C13 1.374(5) . ?
C9 C10 1.396(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(4) . ?
C10 C14 1.511(4) . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C20 1.375(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.377(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(6) . ?
C17 C21 1.485(6) . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.348(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.377(5) . ?
C25 C26 1.383(5) . ?
C26 C27 1.377(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(5) . ?
C29 C30 1.382(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.346(5) 1_545 ?
C31 H31 0.9300 . ?
C32 C31 1.346(5) 1_565 ?
C32 H32 0.9300 . ?
C33 N3 1.362(4) 1_565 ?
C34 H34 0.9300 . ?
C35 C36 1.346(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.372(4) . ?
C37 C39 1.375(5) . ?
C38 C39 1.373(5) 2 ?
C38 H38 0.9300 . ?
C39 C38 1.373(5) 2 ?
C39 H39 0.9300 . ?
O10 H10A 0.8228 . ?
O10 H10B 0.8207 . ?

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
O6 Mn1 O5 110.85(9) 2_666 . ?
O6 Mn1 N4 89.37(10) 2_666 . ?
O5 Mn1 N4 92.24(10) . . ?
O6 Mn1 N1 89.68(9) 2_666 . ?
O5 Mn1 N1 87.25(10) . . ?
N4 Mn1 N1 178.69(11) . . ?
O6 Mn1 N5 163.70(9) 2_666 . ?
O5 Mn1 N5 85.21(10) . . ?
N4 Mn1 N5 92.89(11) . . ?
N1 Mn1 N5 88.27(10) . . ?
O6 Mn1 O9 82.49(8) 2_666 . ?
O5 Mn1 O9 166.48(8) . . ?
N4 Mn1 O9 90.03(10) . . ?
N1 Mn1 O9 90.75(9) . . ?
N5 Mn1 O9 81.37(9) . . ?
C7 O1 H1 109.5 . . ?
C3 O3 C8 119.5(2) . . ?
C5 O4 C15 118.2(3) . . ?
C14 O5 Mn1 144.7(2) . . ?
C14 O6 Mn1 136.4(2) . 2_666 ?
C21 O7 H7 109.5 . . ?
Mn1 O9 H9A 125.9 . . ?
Mn1 O9 H9B 124.9 . . ?
H9A O9 H9B 107.6 . . ?
C22 N1 C23 104.4(3) . . ?
C22 N1 Mn1 129.3(2) . . ?
C23 N1 Mn1 126.0(2) . . ?
C22 N2 C24 106.6(3) . . ?
C22 N2 C25 125.9(3) . . ?
C24 N2 C25 127.5(3) . . ?
C33 N3 C31 107.8(3) 1_545 . ?
C33 N3 C28 126.0(3) 1_545 . ?
C31 N3 C28 126.2(3) . . ?
C33 N4 C32 106.4(3) . . ?
C33 N4 Mn1 124.7(2) . . ?
C32 N4 Mn1 128.8(2) . . ?
C34 N5 C35 104.6(3) . . ?
C34 N5 Mn1 124.1(2) . . ?
C35 N5 Mn1 129.8(2) . . ?
C34 N6 C36 106.3(3) . . ?
C34 N6 C37 124.8(3) . . ?
C36 N6 C37 128.8(3) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C7 118.5(3) . . ?
C2 C1 C7 122.0(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 O3 117.2(3) . . ?
C4 C3 O3 121.4(3) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C6 C5 O4 123.5(3) . . ?
C6 C5 C4 121.5(3) . . ?
O4 C5 C4 114.9(3) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
O2 C7 O1 125.1(3) . . ?
O2 C7 C1 118.7(3) . . ?
O1 C7 C1 116.2(3) . . ?
C9 C8 C13 121.2(3) . . ?
C9 C8 O3 122.5(3) . . ?
C13 C8 O3 116.2(3) . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 C14 120.2(3) . . ?
C9 C10 C14 120.5(3) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.2(3) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O6 C14 O5 125.4(3) . . ?
O6 C14 C10 118.0(3) . . ?
O5 C14 C10 116.6(3) . . ?
C20 C15 C16 120.5(4) . . ?
C20 C15 O4 118.6(4) . . ?
C16 C15 O4 120.7(3) . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 C21 120.1(4) . . ?
C18 C17 C21 119.3(4) . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.0(4) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O8 C21 O7 122.8(5) . . ?
O8 C21 C17 122.3(5) . . ?
O7 C21 C17 114.8(4) . . ?
N1 C22 N2 112.3(3) . . ?
N1 C22 H22 123.9 . . ?
N2 C22 H22 123.9 . . ?
C24 C23 N1 110.7(3) . . ?
C24 C23 H23 124.7 . . ?
N1 C23 H23 124.7 . . ?
C23 C24 N2 106.0(3) . . ?
C23 C24 H24 127.0 . . ?
N2 C24 H24 127.0 . . ?
C30 C25 C26 120.4(3) . . ?
C30 C25 N2 119.5(3) . . ?
C26 C25 N2 120.1(3) . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 N3 120.6(3) . . ?
C29 C28 N3 119.6(3) . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 119.5(3) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 N3 105.9(3) 1_545 . ?
C32 C31 H31 127.0 1_545 . ?
N3 C31 H31 127.0 . . ?
C31 C32 N4 110.6(3) 1_565 . ?
C31 C32 H32 124.7 1_565 . ?
N4 C32 H32 124.7 . . ?
N4 C33 N3 109.2(3) . 1_565 ?
N5 C34 N6 112.4(3) . . ?
N5 C34 H34 123.8 . . ?
N6 C34 H34 123.8 . . ?
C36 C35 N5 110.4(3) . . ?
C36 C35 H35 124.8 . . ?
N5 C35 H35 124.8 . . ?
C35 C36 N6 106.3(3) . . ?
C35 C36 H36 126.8 . . ?
N6 C36 H36 126.8 . . ?
C38 C37 C39 120.5(3) . . ?
C38 C37 N6 119.8(3) . . ?
C39 C37 N6 119.7(3) . . ?
C39 C38 C37 119.7(3) 2 . ?
C39 C38 H38 120.1 2 . ?
C37 C38 H38 120.1 . . ?
C38 C39 C37 119.8(3) 2 . ?
C38 C39 H39 120.1 2 . ?
C37 C39 H39 120.1 . . ?
H10A O10 H10B 108.0 . . ?

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
C6 C1 C2 C3 1.0(5) . . . . ?
C7 C1 C2 C3 -178.6(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 O3 -175.0(3) . . . . ?
C8 O3 C3 C2 -143.6(3) . . . . ?
C8 O3 C3 C4 42.4(5) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
O3 C3 C4 C5 174.8(3) . . . . ?
C15 O4 C5 C6 21.0(5) . . . . ?
C15 O4 C5 C4 -163.3(3) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 O4 -177.0(3) . . . . ?
O4 C5 C6 C1 176.7(3) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C7 C1 C6 C5 178.5(3) . . . . ?
C6 C1 C7 O2 -5.1(5) . . . . ?
C2 C1 C7 O2 174.4(3) . . . . ?
C6 C1 C7 O1 175.0(3) . . . . ?
C2 C1 C7 O1 -5.4(5) . . . . ?
C3 O3 C8 C9 39.1(5) . . . . ?
C3 O3 C8 C13 -144.7(3) . . . . ?
C13 C8 C9 C10 -2.6(5) . . . . ?
O3 C8 C9 C10 173.4(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C8 C9 C10 C14 -178.3(3) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C14 C10 C11 C12 -179.7(3) . . . . ?
C10 C11 C12 C13 -1.5(5) . . . . ?
C9 C8 C13 C12 2.8(6) . . . . ?
O3 C8 C13 C12 -173.4(3) . . . . ?
C11 C12 C13 C8 -0.7(6) . . . . ?
Mn1 O6 C14 O5 -62.7(5) 2_666 . . . ?
Mn1 O6 C14 C10 119.3(3) 2_666 . . . ?
Mn1 O5 C14 O6 7.3(6) . . . . ?
Mn1 O5 C14 C10 -174.7(3) . . . . ?
C11 C10 C14 O6 -18.9(5) . . . . ?
C9 C10 C14 O6 159.7(3) . . . . ?
C11 C10 C14 O5 163.0(3) . . . . ?
C9 C10 C14 O5 -18.4(4) . . . . ?
C5 O4 C15 C20 -109.2(4) . . . . ?
C5 O4 C15 C16 74.7(4) . . . . ?
C20 C15 C16 C17 -0.2(6) . . . . ?
O4 C15 C16 C17 175.8(3) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C15 C16 C17 C21 -179.6(4) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C21 C17 C18 C19 -179.6(4) . . . . ?
C17 C18 C19 C20 -1.3(8) . . . . ?
C16 C15 C20 C19 0.1(6) . . . . ?
O4 C15 C20 C19 -176.0(4) . . . . ?
C18 C19 C20 C15 0.7(7) . . . . ?
C16 C17 C21 O8 -174.3(4) . . . . ?
C18 C17 C21 O8 6.5(7) . . . . ?
C16 C17 C21 O7 6.3(6) . . . . ?
C18 C17 C21 O7 -172.9(4) . . . . ?
C23 N1 C22 N2 0.2(4) . . . . ?
Mn1 N1 C22 N2 -174.2(2) . . . . ?
C24 N2 C22 N1 -0.5(4) . . . . ?
C25 N2 C22 N1 -178.6(3) . . . . ?
C22 N1 C23 C24 0.1(4) . . . . ?
Mn1 N1 C23 C24 174.8(2) . . . . ?
N1 C23 C24 N2 -0.4(4) . . . . ?
C22 N2 C24 C23 0.5(4) . . . . ?
C25 N2 C24 C23 178.6(3) . . . . ?
C22 N2 C25 C30 -30.0(5) . . . . ?
C24 N2 C25 C30 152.2(4) . . . . ?
C22 N2 C25 C26 148.2(3) . . . . ?
C24 N2 C25 C26 -29.5(5) . . . . ?
C30 C25 C26 C27 1.1(5) . . . . ?
N2 C25 C26 C27 -177.2(3) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C26 C27 C28 C29 -1.5(6) . . . . ?
C26 C27 C28 N3 179.5(3) . . . . ?
C33 N3 C28 C27 22.3(5) 1_545 . . . ?
C31 N3 C28 C27 -156.7(4) . . . . ?
C33 N3 C28 C29 -156.6(4) 1_545 . . . ?
C31 N3 C28 C29 24.4(6) . . . . ?
C27 C28 C29 C30 1.5(6) . . . . ?
N3 C28 C29 C30 -179.6(3) . . . . ?
C26 C25 C30 C29 -1.1(6) . . . . ?
N2 C25 C30 C29 177.1(3) . . . . ?
C28 C29 C30 C25 -0.1(6) . . . . ?
C33 N3 C31 C32 0.2(5) 1_545 . . 1_545 ?
C28 N3 C31 C32 179.4(4) . . . 1_545 ?
C33 N4 C32 C31 -2.2(5) . . . 1_565 ?
Mn1 N4 C32 C31 175.5(3) . . . 1_565 ?
C32 N4 C33 N3 2.3(4) . . . 1_565 ?
Mn1 N4 C33 N3 -175.6(2) . . . 1_565 ?
C35 N5 C34 N6 0.7(5) . . . . ?
Mn1 N5 C34 N6 167.8(2) . . . . ?
C36 N6 C34 N5 -0.2(5) . . . . ?
C37 N6 C34 N5 -176.5(3) . . . . ?
C34 N5 C35 C36 -0.9(5) . . . . ?
Mn1 N5 C35 C36 -167.1(3) . . . . ?
N5 C35 C36 N6 0.8(5) . . . . ?
C34 N6 C36 C35 -0.4(5) . . . . ?
C37 N6 C36 C35 175.7(4) . . . . ?
C34 N6 C37 C38 -43.7(5) . . . . ?
C36 N6 C37 C38 140.9(4) . . . . ?
C34 N6 C37 C39 133.4(4) . . . . ?
C36 N6 C37 C39 -42.1(6) . . . . ?
C39 C37 C38 C39 -0.9(6) . . . 2 ?
N6 C37 C38 C39 176.1(3) . . . 2 ?
C38 C37 C39 C38 0.9(6) . . . 2 ?
N6 C37 C39 C38 -176.1(3) . . . 2 ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_complex2a
_database_code_depnum_ccdc_archive 'CCDC 2006723'
loop_
_audit_author_name
_audit_author_address
YangDongdong
;ShanXiUniversity
China
;
_audit_update_record             
;
2020-05-30 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H25 Mn2 N3 O12'
_chemical_formula_weight         741.42

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.916(2)
_cell_length_b                   8.9128(13)
_cell_length_c                   27.161(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.425(4)
_cell_angle_gamma                90
_cell_volume                     3093.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6464
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      26.67

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   0.6230
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(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            29483
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.786
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7652
_reflns_number_gt                4694
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0809P)²+3.8156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7652
_refine_ls_number_parameters     434
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.039
_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 -0.00294(5) 0.63977(7) 0.82267(2) 0.02598(16) Uani 1 1 d . . . . .
Mn2 Mn -0.12666(5) 0.49712(7) 0.71174(2) 0.02569(16) Uani 1 1 d . . . . .
C1 C 0.2295(3) 0.4760(5) 1.19115(15) 0.0325(10) Uani 1 1 d . . . . .
C2 C 0.3314(3) 0.4647(6) 1.17043(16) 0.0358(10) Uani 1 1 d . . . . .
C3 C 0.4259(4) 0.4643(8) 1.20185(18) 0.0632(18) Uani 1 1 d . . . . .
H3 H 0.4275 0.4800 1.2358 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5185(4) 0.4403(9) 1.18261(19) 0.0673(19) Uani 1 1 d . . . . .
H4 H 0.5816 0.4363 1.2040 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5180(4) 0.4223(7) 1.13204(17) 0.0487(13) Uani 1 1 d . . . . .
H5 H 0.5801 0.4071 1.1192 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4228(3) 0.4275(5) 1.10074(15) 0.0323(9) Uani 1 1 d . . . . .
C7 C 0.3293(3) 0.4451(5) 1.11951(15) 0.0321(9) Uani 1 1 d . . . . .
H7 H 0.2659 0.4439 1.0983 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3404(3) 0.3800(5) 1.01773(14) 0.0296(9) Uani 1 1 d . . . . .
C9 C 0.2955(3) 0.2394(5) 1.01910(14) 0.0332(10) Uani 1 1 d . . . . .
H9 H 0.3193 0.1723 1.0445 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2148(3) 0.2003(5) 0.98222(15) 0.0319(9) Uani 1 1 d . . . . .
C11 C 0.1773(3) 0.3007(5) 0.94481(15) 0.0307(9) Uani 1 1 d . . . . .
H11 H 0.1221 0.2737 0.9205 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2226(3) 0.4419(5) 0.94381(14) 0.0280(9) Uani 1 1 d . . . . .
C13 C 0.3061(3) 0.4808(5) 0.98026(15) 0.0293(9) Uani 1 1 d . . . . .
H13 H 0.3383 0.5738 0.9793 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1815(4) 0.5506(5) 0.90321(14) 0.0296(9) Uani 1 1 d . . . . .
C15 C 0.1485(4) -0.0233(5) 1.01696(16) 0.0345(10) Uani 1 1 d . . . . .
C16 C 0.1578(4) -0.1771(6) 1.01523(19) 0.0457(12) Uani 1 1 d . . . . .
H16 H 0.1851 -0.2227 0.9891 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1263(4) -0.2627(6) 1.0527(2) 0.0507(13) Uani 1 1 d . . . . .
H17 H 0.1331 -0.3665 1.0519 0.061 Uiso 1 1 calc R U . . .
C18 C 0.0845(4) -0.1960(6) 1.09143(18) 0.0428(11) Uani 1 1 d . . . . .
H18 H 0.0649 -0.2545 1.1169 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0721(4) -0.0404(5) 1.09199(16) 0.0329(10) Uani 1 1 d . . . . .
C20 C 0.1056(4) 0.0471(5) 1.05477(15) 0.0330(10) Uani 1 1 d . . . . .
H20 H 0.0992 0.1510 1.0553 0.040 Uiso 1 1 calc R U . . .
C21 C 0.0201(4) 0.0359(5) 1.13151(16) 0.0341(10) Uani 1 1 d . . . . .
C22 C -0.3258(4) 0.7017(7) 0.66039(19) 0.0519(14) Uani 1 1 d . . . . .
H22 H -0.3187 0.7710 0.6863 0.062 Uiso 1 1 calc R U . . .
C23 C -0.2981(4) 0.5148(5) 0.61570(15) 0.0355(10) Uani 1 1 d . . . . .
H23 H -0.2682 0.4303 0.6035 0.043 Uiso 1 1 calc R U . . .
C24 C -0.3997(4) 0.7060(6) 0.62061(19) 0.0526(14) Uani 1 1 d . . . . .
H24 H -0.4516 0.7784 0.6136 0.063 Uiso 1 1 calc R U . . .
C25 C -0.4440(3) 0.5400(5) 0.54536(15) 0.0295(9) Uani 1 1 d . . . . .
C26 C -0.5165(4) 0.6389(5) 0.52038(16) 0.0392(11) Uani 1 1 d . . . . .
H26 H -0.5276 0.7322 0.5340 0.047 Uiso 1 1 calc R U . . .
C27 C -0.4276(4) 0.4028(5) 0.52527(16) 0.0368(10) Uani 1 1 d . . . . .
H27 H -0.3789 0.3372 0.5422 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0641(3) 0.3297(5) 0.78046(15) 0.0313(9) Uani 1 1 d . . . . .
H28 H 0.1063 0.3300 0.8113 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2682(9) 0.8802(13) 0.2122(4) 0.132(4) Uani 1 1 d . U . . .
H29 H 0.2617 0.7774 0.2067 0.158 Uiso 1 1 calc R U . . .
C30 C 0.3023(14) 1.105(2) 0.1896(7) 0.257(9) Uani 1 1 d . U . . .
H30A H 0.2637 1.1408 0.2134 0.309 Uiso 1 1 calc R U . . .
H30B H 0.3332 1.1726 0.1699 0.309 Uiso 1 1 calc R U . . .
C31 C 0.3497(11) 0.921(2) 0.1419(5) 0.225(7) Uani 1 1 d . U . . .
H31A H 0.3867 0.8279 0.1477 0.338 Uiso 1 1 calc R U . . .
H31B H 0.3964 0.9967 0.1328 0.338 Uiso 1 1 calc R U . . .
H31C H 0.2923 0.9089 0.1155 0.338 Uiso 1 1 calc R U . . .
N1 N -0.2616(3) 0.5803(5) 0.65765(13) 0.0361(9) Uani 1 1 d . . . . .
N2 N -0.3846(3) 0.5841(4) 0.59212(12) 0.0314(8) Uani 1 1 d . . . . .
N3 N 0.3131(4) 0.9636(6) 0.18372(19) 0.0626(14) Uani 1 1 d . . . . .
O1 O 0.2352(3) 0.5130(4) 1.23603(11) 0.0426(8) Uani 1 1 d . . . . .
O2 O 0.1478(2) 0.4449(4) 1.16265(11) 0.0414(8) Uani 1 1 d . . . . .
O3 O 0.0261(3) 0.1735(4) 1.13374(13) 0.0542(10) Uani 1 1 d . . . . .
O4 O -0.0267(3) -0.0456(4) 1.15849(12) 0.0468(9) Uani 1 1 d . . . . .
O5 O 0.1763(3) 0.0552(4) 0.97671(11) 0.0445(8) Uani 1 1 d . . . . .
O6 O 0.4289(2) 0.4186(4) 1.05029(10) 0.0409(8) Uani 1 1 d . . . . .
O7 O 0.2356(2) 0.6645(4) 0.89720(11) 0.0395(8) Uani 1 1 d . . . . .
O8 O 0.0960(2) 0.5168(3) 0.87720(11) 0.0379(7) Uani 1 1 d . . . . .
O9 O 0.1520(2) 0.7552(3) 0.80775(10) 0.0319(7) Uani 1 1 d . . . . .
H9B H 0.1803 0.7079 0.7876 0.048 Uiso 1 1 d R U . . .
H9A H 0.1885 0.7470 0.8349 0.048 Uiso 1 1 d R U . . .
O10 O 0.0041(2) 0.4391(3) 0.77094(10) 0.0319(7) Uani 1 1 d . . . . .
O11 O 0.0731(2) 0.2199(3) 0.75286(10) 0.0306(7) Uani 1 1 d . . . . .
O12 O 0.2301(4) 0.9458(7) 0.25087(18) 0.0949(18) 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 O3 2.089(3) 3_567 ?
Mn1 O2 2.109(3) 3_567 ?
Mn1 O8 2.115(3) . ?
Mn1 O11 2.235(3) 2_556 ?
Mn1 O10 2.284(3) . ?
Mn1 O9 2.338(3) . ?
Mn2 O4 2.119(3) 4_565 ?
Mn2 O1 2.138(3) 3_567 ?
Mn2 O10 2.216(3) . ?
Mn2 O9 2.233(3) 2_546 ?
Mn2 N1 2.235(4) . ?
Mn2 O11 2.270(3) 2_556 ?
C1 O2 1.245(5) . ?
C1 O1 1.255(5) . ?
C1 C2 1.508(6) . ?
C2 C3 1.383(7) . ?
C2 C7 1.390(6) . ?
C3 C4 1.390(7) . ?
C4 C5 1.382(7) . ?
C5 C6 1.390(6) . ?
C6 O6 1.386(5) . ?
C6 C7 1.387(6) . ?
C8 C13 1.381(6) . ?
C8 O6 1.382(5) . ?
C8 C9 1.383(6) . ?
C9 C10 1.381(6) . ?
C10 O5 1.386(5) . ?
C10 C11 1.387(6) . ?
C11 C12 1.390(6) . ?
C12 C13 1.397(6) . ?
C12 C14 1.505(6) . ?
C14 O7 1.256(5) . ?
C14 O8 1.257(5) . ?
C15 C16 1.377(7) . ?
C15 C20 1.386(6) . ?
C15 O5 1.389(5) . ?
C16 C17 1.380(7) . ?
C17 C18 1.385(7) . ?
C18 C19 1.397(7) . ?
C19 C20 1.394(6) . ?
C19 C21 1.509(6) . ?
C21 O3 1.230(6) . ?
C21 O4 1.249(5) . ?
C22 C24 1.333(7) . ?
C22 N1 1.371(6) . ?
C23 N1 1.305(5) . ?
C23 N2 1.353(5) . ?
C24 N2 1.364(6) . ?
C25 C27 1.368(6) . ?
C25 C26 1.388(6) . ?
C25 N2 1.439(5) . ?
C26 C27 1.391(6) 3_466 ?
C27 C26 1.391(6) 3_466 ?
C28 O10 1.248(5) . ?
C28 O11 1.249(5) . ?
C29 N3 1.273(11) . ?
C29 O12 1.356(12) . ?
C30 N3 1.283(16) . ?
C31 N3 1.347(12) . ?
O1 Mn2 2.138(3) 3_567 ?
O2 Mn1 2.109(3) 3_567 ?
O3 Mn1 2.089(3) 3_567 ?
O4 Mn2 2.119(3) 4_566 ?
O9 Mn2 2.233(3) 2_556 ?
O11 Mn1 2.235(3) 2_546 ?
O11 Mn2 2.270(3) 2_546 ?

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
O3 Mn1 O2 88.47(14) 3_567 3_567 ?
O3 Mn1 O8 97.94(14) 3_567 . ?
O2 Mn1 O8 98.28(13) 3_567 . ?
O3 Mn1 O11 101.13(13) 3_567 2_556 ?
O2 Mn1 O11 92.08(12) 3_567 2_556 ?
O8 Mn1 O11 158.51(12) . 2_556 ?
O3 Mn1 O10 173.79(14) 3_567 . ?
O2 Mn1 O10 87.29(12) 3_567 . ?
O8 Mn1 O10 87.16(11) . . ?
O11 Mn1 O10 74.51(10) 2_556 . ?
O3 Mn1 O9 86.85(13) 3_567 . ?
O2 Mn1 O9 174.84(13) 3_567 . ?
O8 Mn1 O9 84.53(11) . . ?
O11 Mn1 O9 86.70(10) 2_556 . ?
O10 Mn1 O9 97.21(11) . . ?
O4 Mn2 O1 170.32(14) 4_565 3_567 ?
O4 Mn2 O10 93.84(13) 4_565 . ?
O1 Mn2 O10 90.74(12) 3_567 . ?
O4 Mn2 O9 96.77(12) 4_565 2_546 ?
O1 Mn2 O9 91.66(12) 3_567 2_546 ?
O10 Mn2 O9 90.94(11) . 2_546 ?
O4 Mn2 N1 88.74(14) 4_565 . ?
O1 Mn2 N1 85.76(13) 3_567 . ?
O10 Mn2 N1 172.97(13) . . ?
O9 Mn2 N1 95.24(13) 2_546 . ?
O4 Mn2 O11 86.12(12) 4_565 2_556 ?
O1 Mn2 O11 86.83(12) 3_567 2_556 ?
O10 Mn2 O11 75.17(11) . 2_556 ?
O9 Mn2 O11 166.00(10) 2_546 2_556 ?
N1 Mn2 O11 98.52(13) . 2_556 ?
O2 C1 O1 125.9(4) . . ?
O2 C1 C2 117.4(4) . . ?
O1 C1 C2 116.7(4) . . ?
C3 C2 C7 120.0(4) . . ?
C3 C2 C1 120.6(4) . . ?
C7 C2 C1 119.3(4) . . ?
C2 C3 C4 119.9(4) . . ?
C5 C4 C3 120.8(5) . . ?
C4 C5 C6 118.6(4) . . ?
O6 C6 C7 123.3(4) . . ?
O6 C6 C5 115.4(4) . . ?
C7 C6 C5 121.3(4) . . ?
C6 C7 C2 119.3(4) . . ?
C13 C8 O6 117.1(4) . . ?
C13 C8 C9 121.2(4) . . ?
O6 C8 C9 121.3(4) . . ?
C10 C9 C8 119.0(4) . . ?
C9 C10 O5 122.3(4) . . ?
C9 C10 C11 120.9(4) . . ?
O5 C10 C11 116.2(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 C14 119.5(4) . . ?
C13 C12 C14 120.9(4) . . ?
C8 C13 C12 119.5(4) . . ?
O7 C14 O8 125.5(4) . . ?
O7 C14 C12 118.2(4) . . ?
O8 C14 C12 116.3(4) . . ?
C16 C15 C20 121.5(4) . . ?
C16 C15 O5 116.1(4) . . ?
C20 C15 O5 122.2(4) . . ?
C15 C16 C17 119.2(4) . . ?
C16 C17 C18 120.9(5) . . ?
C17 C18 C19 119.5(4) . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 C21 118.8(4) . . ?
C18 C19 C21 121.2(4) . . ?
C15 C20 C19 119.0(4) . . ?
O3 C21 O4 125.7(4) . . ?
O3 C21 C19 116.9(4) . . ?
O4 C21 C19 117.4(4) . . ?
C24 C22 N1 110.2(4) . . ?
N1 C23 N2 112.1(4) . . ?
C22 C24 N2 107.0(4) . . ?
C27 C25 C26 120.4(4) . . ?
C27 C25 N2 120.1(4) . . ?
C26 C25 N2 119.5(4) . . ?
C25 C26 C27 119.4(4) . 3_466 ?
C25 C27 C26 120.3(4) . 3_466 ?
O10 C28 O11 126.7(4) . . ?
N3 C29 O12 117.9(10) . . ?
C23 N1 C22 104.8(4) . . ?
C23 N1 Mn2 124.9(3) . . ?
C22 N1 Mn2 130.2(3) . . ?
C23 N2 C24 105.8(4) . . ?
C23 N2 C25 126.1(4) . . ?
C24 N2 C25 128.0(4) . . ?
C29 N3 C30 115.7(12) . . ?
C29 N3 C31 126.6(11) . . ?
C30 N3 C31 116.0(13) . . ?
C1 O1 Mn2 133.1(3) . 3_567 ?
C1 O2 Mn1 131.0(3) . 3_567 ?
C21 O3 Mn1 144.0(3) . 3_567 ?
C21 O4 Mn2 132.6(3) . 4_566 ?
C10 O5 C15 121.0(3) . . ?
C8 O6 C6 119.0(3) . . ?
C14 O8 Mn1 131.3(3) . . ?
Mn2 O9 Mn1 111.52(12) 2_556 . ?
C28 O10 Mn2 135.7(3) . . ?
C28 O10 Mn1 124.3(3) . . ?
Mn2 O10 Mn1 99.72(11) . . ?
C28 O11 Mn1 137.8(3) . 2_546 ?
C28 O11 Mn2 118.7(2) . 2_546 ?
Mn1 O11 Mn2 99.59(11) 2_546 2_546 ?

_refine_diff_density_max         1.520
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_complex3a
_database_code_depnum_ccdc_archive 'CCDC 2006724'
loop_
_audit_author_name
_audit_author_address
YangDongdong
;ShanXiUniversity
China
;
_audit_update_record             
;
2020-05-30 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C66 H42 Mn3 N4 O18 [+ solvent = 2(C3 H7 N O),3(H2 O)]'
_chemical_formula_sum            'C69 H62 Mn3 N6 O23'
_chemical_formula_weight         1508.06

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   28.4052(19)
_cell_length_b                   16.0847(12)
_cell_length_c                   19.9257(12)
_cell_angle_alpha                90
_cell_angle_beta                 133.158(3)
_cell_angle_gamma                90
_cell_volume                     6640.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5190
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.18

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             3108
_exptl_transmission_factor_min   0.6514
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(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            35107
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.803
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7630
_reflns_number_gt                3560
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7630
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.15468(3) 0.38034(3) 0.51934(4) 0.03816(17) Uani 1 1 d . . . . .
Mn2 Mn 0.2500 0.2500 0.5000 0.0545(3) Uani 1 2 d S . P . .
O1 O 0.24668(15) 0.37459(17) 0.4645(2) 0.0688(9) Uani 1 1 d . . . . .
O2 O 0.17251(13) 0.44906(16) 0.44764(18) 0.0536(7) Uani 1 1 d . . . . .
O3 O 0.31272(13) 0.28422(17) 0.64326(18) 0.0587(8) Uani 1 1 d . . . . .
O4 O 0.25301(13) 0.37580(18) 0.64076(19) 0.0665(9) Uani 1 1 d . . . . .
O5 O 0.14054(13) 0.30109(16) 0.59193(17) 0.0533(7) Uani 1 1 d . . . . .
O6 O 0.13739(13) 0.17284(16) 0.54805(17) 0.0543(7) Uani 1 1 d . . . . .
O7 O 0.38347(13) 0.58079(19) 0.4822(2) 0.0717(9) Uani 1 1 d . . . . .
O8 O 0.20568(14) 0.73971(15) 0.39878(18) 0.0621(8) Uani 1 1 d . . . . .
O9 O 0.15256(11) 0.26051(14) 0.45918(16) 0.0463(7) Uani 1 1 d . . . . .
H9A H 0.1448 0.2210 0.4778 0.069 Uiso 1 1 d R U . . .
H9B H 0.1265 0.2573 0.4037 0.069 Uiso 1 1 d R U . . .
N1 N 0.14232(15) 0.50042(19) 0.5644(2) 0.0486(8) Uani 1 1 d . . . . .
N2 N 0.04712(15) 0.41018(19) 0.4127(2) 0.0424(8) Uani 1 1 d . . . . .
C1 C 0.32329(19) 0.5864(3) 0.4540(3) 0.0484(10) Uani 1 1 d . . . . .
C2 C 0.2932(2) 0.6623(2) 0.4342(3) 0.0521(11) Uani 1 1 d . . . . .
H2 H 0.3108 0.7107 0.4335 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2366(2) 0.6648(2) 0.4153(2) 0.0446(10) Uani 1 1 d . . . . .
C4 C 0.21193(19) 0.5947(2) 0.4202(2) 0.0430(10) Uani 1 1 d . . . . .
H4 H 0.1745 0.5976 0.4093 0.052 Uiso 1 1 calc R U . . .
C5 C 0.24314(18) 0.5186(2) 0.4416(2) 0.0368(9) Uani 1 1 d . . . . .
C6 C 0.29750(18) 0.5146(2) 0.4556(2) 0.0428(9) Uani 1 1 d . . . . .
H6 H 0.3170 0.4635 0.4662 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2183(2) 0.4413(2) 0.4518(2) 0.0449(10) Uani 1 1 d . . . . .
C8 C 0.39307(18) 0.6093(2) 0.4269(3) 0.0477(10) Uani 1 1 d . . . . .
C9 C 0.34371(18) 0.6229(2) 0.3336(3) 0.0441(9) Uani 1 1 d . . . . .
H9 H 0.3011 0.6137 0.3048 0.053 Uiso 1 1 calc R U . . .
C10 C 0.35763(17) 0.6503(2) 0.2824(3) 0.0391(9) Uani 1 1 d . . . . .
C11 C 0.42141(19) 0.6620(2) 0.3258(3) 0.0533(11) Uani 1 1 d . . . . .
H11 H 0.4314 0.6808 0.2926 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4704(2) 0.6454(3) 0.4193(3) 0.0654(13) Uani 1 1 d . . . . .
H12 H 0.5132 0.6515 0.4480 0.079 Uiso 1 1 calc R U . . .
C13 C 0.45640(19) 0.6199(2) 0.4702(3) 0.0608(12) Uani 1 1 d . . . . .
H13 H 0.4894 0.6099 0.5330 0.073 Uiso 1 1 calc R U . . .
C14 C 0.30353(19) 0.3350(2) 0.6804(3) 0.0440(10) Uani 1 1 d . . . . .
C15 C 0.18389(18) 0.7876(2) 0.3245(2) 0.0434(10) Uani 1 1 d . . . . .
C16 C 0.17380(16) 0.7578(2) 0.2509(2) 0.0382(9) Uani 1 1 d . . . . .
H16 H 0.1828 0.7025 0.2500 0.046 Uiso 1 1 calc R U . . .
C17 C 0.15048(16) 0.8092(2) 0.1784(2) 0.0339(8) Uani 1 1 d . . . . .
C18 C 0.13642(18) 0.8918(2) 0.1797(3) 0.0453(10) Uani 1 1 d . . . . .
H18 H 0.1214 0.9273 0.1316 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1450(2) 0.9209(2) 0.2529(3) 0.0536(11) Uani 1 1 d . . . . .
H19 H 0.1348 0.9758 0.2532 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1684(2) 0.8692(2) 0.3252(3) 0.0531(11) Uani 1 1 d . . . . .
H20 H 0.1738 0.8888 0.3740 0.064 Uiso 1 1 calc R U . . .
C21 C 0.14184(16) 0.2238(2) 0.5998(2) 0.0369(9) Uani 1 1 d . . . . .
C22 C 0.1884(2) 0.5433(3) 0.6378(3) 0.0722(14) Uani 1 1 d . . . . .
H22 H 0.2302 0.5223 0.6780 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1769(3) 0.6201(3) 0.6582(4) 0.0942(19) Uani 1 1 d . . . . .
H23 H 0.2107 0.6494 0.7107 0.113 Uiso 1 1 calc R U . . .
C24 C 0.1160(3) 0.6510(3) 0.6005(4) 0.0840(17) Uani 1 1 d . . . . .
H24 H 0.1079 0.7018 0.6133 0.101 Uiso 1 1 calc R U . . .
C25 C 0.0660(2) 0.6069(3) 0.5227(3) 0.0595(12) Uani 1 1 d . . . . .
C26 C 0.08121(19) 0.5311(2) 0.5060(3) 0.0439(10) Uani 1 1 d . . . . .
C27 C 0.03083(17) 0.4830(2) 0.4266(3) 0.0388(9) Uani 1 1 d . . . . .
C30 C -0.0336(2) 0.5117(3) 0.3667(3) 0.0553(11) Uani 1 1 d . . . . .
C31 C -0.0806(2) 0.4616(4) 0.2927(3) 0.0831(16) Uani 1 1 d . . . . .
H31 H -0.1236 0.4781 0.2522 0.100 Uiso 1 1 calc R U . . .
C32 C -0.0646(2) 0.3883(4) 0.2784(3) 0.0796(15) Uani 1 1 d . . . . .
H32 H -0.0962 0.3549 0.2284 0.096 Uiso 1 1 calc R U . . .
C33 C -0.0002(2) 0.3643(3) 0.3399(3) 0.0603(12) Uani 1 1 d . . . . .
H33 H 0.0105 0.3142 0.3299 0.072 Uiso 1 1 calc R U . . .
C28 C -0.0004(3) 0.6338(3) 0.4592(4) 0.0718(15) Uani 1 1 d . . . . .
H28 H -0.0108 0.6841 0.4693 0.086 Uiso 1 1 calc R U . . .
C29 C -0.0465(3) 0.5883(3) 0.3872(4) 0.0762(15) Uani 1 1 d . . . . .
H29 H -0.0889 0.6069 0.3484 0.091 Uiso 1 1 calc R 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 O4 2.101(3) . ?
Mn1 O2 2.123(3) . ?
Mn1 O5 2.162(3) . ?
Mn1 O9 2.249(2) . ?
Mn1 N1 2.256(3) . ?
Mn1 N2 2.280(3) . ?
Mn2 O1 2.106(3) . ?
Mn2 O1 2.106(3) 7_556 ?
Mn2 O3 2.161(3) 7_556 ?
Mn2 O3 2.161(3) . ?
Mn2 O9 2.296(2) 7_556 ?
Mn2 O9 2.296(2) . ?
O1 C7 1.259(4) . ?
O2 C7 1.253(4) . ?
O3 C14 1.244(4) . ?
O4 C14 1.250(4) . ?
O5 C21 1.250(4) . ?
O6 C21 1.253(4) . ?
O7 C8 1.381(4) . ?
O7 C1 1.390(4) . ?
O8 C15 1.384(4) . ?
O8 C3 1.392(4) . ?
N1 C22 1.308(5) . ?
N1 C26 1.359(4) . ?
N2 C33 1.337(5) . ?
N2 C27 1.356(4) . ?
C1 C6 1.380(5) . ?
C1 C2 1.384(5) . ?
C2 C3 1.378(5) . ?
C3 C4 1.367(5) . ?
C4 C5 1.396(4) . ?
C5 C6 1.370(5) . ?
C5 C7 1.509(5) . ?
C8 C13 1.373(5) . ?
C8 C9 1.381(5) . ?
C9 C10 1.394(5) . ?
C10 C11 1.386(5) . ?
C10 C14 1.508(5) 6_565 ?
C11 C12 1.390(6) . ?
C12 C13 1.381(6) . ?
C14 C10 1.508(5) 6_566 ?
C15 C16 1.375(5) . ?
C15 C20 1.387(5) . ?
C16 C17 1.378(4) . ?
C17 C18 1.394(5) . ?
C17 C21 1.506(5) 6_565 ?
C18 C19 1.386(5) . ?
C19 C20 1.378(5) . ?
C21 C17 1.506(5) 6_566 ?
C22 C23 1.406(6) . ?
C23 C24 1.356(6) . ?
C24 C25 1.382(6) . ?
C25 C26 1.408(5) . ?
C25 C28 1.441(6) . ?
C26 C27 1.432(5) . ?
C27 C30 1.414(5) . ?
C30 C31 1.384(6) . ?
C30 C29 1.422(6) . ?
C31 C32 1.361(6) . ?
C32 C33 1.389(6) . ?
C28 C29 1.319(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
O4 Mn1 O2 92.97(11) . . ?
O4 Mn1 O5 85.30(11) . . ?
O2 Mn1 O5 174.93(10) . . ?
O4 Mn1 O9 96.54(10) . . ?
O2 Mn1 O9 91.11(9) . . ?
O5 Mn1 O9 84.36(9) . . ?
O4 Mn1 N1 91.02(11) . . ?
O2 Mn1 N1 89.75(11) . . ?
O5 Mn1 N1 95.04(11) . . ?
O9 Mn1 N1 172.34(10) . . ?
O4 Mn1 N2 163.50(11) . . ?
O2 Mn1 N2 92.72(10) . . ?
O5 Mn1 N2 90.23(10) . . ?
O9 Mn1 N2 98.82(10) . . ?
N1 Mn1 N2 73.54(11) . . ?
O1 Mn2 O1 180.0 . 7_556 ?
O1 Mn2 O3 89.53(11) . 7_556 ?
O1 Mn2 O3 90.47(11) 7_556 7_556 ?
O1 Mn2 O3 90.47(11) . . ?
O1 Mn2 O3 89.53(11) 7_556 . ?
O3 Mn2 O3 180.00(14) 7_556 . ?
O1 Mn2 O9 87.44(10) . 7_556 ?
O1 Mn2 O9 92.56(10) 7_556 7_556 ?
O3 Mn2 O9 98.87(9) 7_556 7_556 ?
O3 Mn2 O9 81.13(9) . 7_556 ?
O1 Mn2 O9 92.56(10) . . ?
O1 Mn2 O9 87.44(10) 7_556 . ?
O3 Mn2 O9 81.13(9) 7_556 . ?
O3 Mn2 O9 98.87(9) . . ?
O9 Mn2 O9 180.00(14) 7_556 . ?
C7 O1 Mn2 139.0(3) . . ?
C7 O2 Mn1 128.3(2) . . ?
C14 O3 Mn2 129.4(3) . . ?
C14 O4 Mn1 142.5(3) . . ?
C21 O5 Mn1 131.8(2) . . ?
C8 O7 C1 121.0(3) . . ?
C15 O8 C3 118.9(3) . . ?
Mn1 O9 Mn2 106.74(10) . . ?
C22 N1 C26 118.8(4) . . ?
C22 N1 Mn1 126.0(3) . . ?
C26 N1 Mn1 115.2(2) . . ?
C33 N2 C27 117.9(4) . . ?
C33 N2 Mn1 127.4(3) . . ?
C27 N2 Mn1 114.7(2) . . ?
O7 C1 C6 117.5(4) . . ?
O7 C1 C2 121.4(4) . . ?
C6 C1 C2 120.7(4) . . ?
C3 C2 C1 118.8(4) . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 O8 121.4(4) . . ?
C4 C3 O8 117.4(4) . . ?
C3 C4 C5 119.7(4) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C7 119.9(3) . . ?
C4 C5 C7 120.4(4) . . ?
C5 C6 C1 119.9(3) . . ?
O1 C7 O2 126.2(4) . . ?
O1 C7 C5 115.8(4) . . ?
O2 C7 C5 118.0(3) . . ?
O7 C8 C13 115.4(4) . . ?
O7 C8 C9 123.7(3) . . ?
C13 C8 C9 120.9(4) . . ?
C10 C9 C8 120.1(3) . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 C14 120.8(4) . 6_565 ?
C9 C10 C14 119.9(3) . 6_565 ?
C10 C11 C12 119.5(4) . . ?
C11 C12 C13 121.0(4) . . ?
C8 C13 C12 119.1(4) . . ?
O3 C14 O4 125.9(4) . . ?
O3 C14 C10 118.0(3) . 6_566 ?
O4 C14 C10 116.1(4) . 6_566 ?
O8 C15 C16 124.2(3) . . ?
O8 C15 C20 115.4(3) . . ?
C16 C15 C20 120.3(3) . . ?
C17 C16 C15 120.7(3) . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 C21 120.0(3) . 6_565 ?
C18 C17 C21 120.7(3) . 6_565 ?
C17 C18 C19 119.7(3) . . ?
C20 C19 C18 120.6(4) . . ?
C19 C20 C15 119.3(4) . . ?
O6 C21 O5 124.7(3) . . ?
O6 C21 C17 118.5(3) . 6_566 ?
O5 C21 C17 116.7(3) . 6_566 ?
N1 C22 C23 122.3(4) . . ?
C24 C23 C22 119.4(4) . . ?
C23 C24 C25 119.9(4) . . ?
C24 C25 C26 117.6(4) . . ?
C24 C25 C28 123.7(4) . . ?
C26 C25 C28 118.7(4) . . ?
N1 C26 C25 122.1(4) . . ?
N1 C26 C27 118.4(3) . . ?
C25 C26 C27 119.5(4) . . ?
N2 C27 C30 122.4(4) . . ?
N2 C27 C26 118.0(3) . . ?
C30 C27 C26 119.6(4) . . ?
C31 C30 C27 117.2(4) . . ?
C31 C30 C29 124.1(5) . . ?
C27 C30 C29 118.6(4) . . ?
C30 C31 C32 120.7(4) . . ?
C33 C32 C31 118.9(5) . . ?
N2 C33 C32 122.9(4) . . ?
C29 C28 C25 121.2(4) . . ?
C28 C29 C30 122.3(5) . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.062



