# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1974137'
loop_
_audit_author_name
_audit_author_address
'Jinjian liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-03-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-18
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.02.10 svn.rb'16c95d35' for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'H12 Mn O6, 1.176(C6.8 H3.4 O3.4), 2(C12 H10 N2 O2), 2(H2 O)'
_chemical_formula_sum            'C32 H40 Mn N4 O16'
_chemical_formula_weight         791.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   12.3426(7)
_cell_length_b                   6.9034(4)
_cell_length_c                   20.5241(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.5760(10)
_cell_angle_gamma                90
_cell_volume                     1747.01(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5527
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22675
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3893
_reflns_number_total             4327
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+1.7755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C26-C27 = C27-C26_$1 = C26-C25 = C25_$1-C24 = C24-C25 = C25-C26
 1.39 with sigma of 0.01
 C14-C16 = C16-C17 = C17-C16_$1 = C16-C14 = C14_$1-C15 = C15-C14
 1.39 with sigma of 0.01
 C14-C17 \\sim C16-C16_$1 \\sim C17-C14_$1 \\sim C16_$1-C15 \\sim C14_$1-C14
\\sim C15-C16
 with sigma of 0.02
 C26-C26_$1 \\sim C27-C25_$1 \\sim C26_$1-C24 \\sim C25_$1-C25 \\sim C24-C26
\\sim C25-C27
 with sigma of 0.02
3. Restrained planarity
 C26, C27, C26_$1, C25_$1, C24, C25
 with sigma of 0.1
 C14, C16, C17, C16_$1, C14_$1, C15
 with sigma of 0.1
4. Others
 Fixed Sof: O4(0.85) O1(0.85) O2(0.85) N1(0.85) O3(0.85) C3B(0.85) H3B(0.85)
 C14(0.85) C1(0.85) C5B(0.85) H5B(0.85) C13(0.85) C15(0.425) H15(0.425)
 C2(0.85) H2A(0.85) H2B(0.85) C6(0.85) H6(0.85) C16(0.85) H16(0.85) C4(0.85)
 H4(0.85) C17(0.425) H17(0.425) O19(0.15) C23(0.15) H23(0.15) C22(0.15)
 H22(0.15) N21(0.15) C18(0.15) C20(0.15) H20A(0.15) H20B(0.15) C28(0.15)
 O29(0.15) C24(0.075) H24(0.075) C25(0.15) H25(0.15) C27(0.075) H27(0.075)
 C26(0.15) O9(0.15) O10(0.15) C3A(0.15) H3A(0.15) C5A(0.15) H5A(0.15)
5.a Free rotating group:
 O8(H8A,H8B)
5.b Rotating group:
 O7(H7A,H7B), O5(H5C), O6(H6A,H6B)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C20(H20A,H20B)
5.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C3B(H3B), C5B(H5B), C10(H10), C15(H15), C11(H11), C12(H12), C6(H6),
 C16(H16), C4(H4), C17(H17), C23(H23), C22(H22), C24(H24), C25(H25), C27(H27),
 C3A(H3A), C5A(H5A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.750000 1.27425(7) 0.750000 0.02778(17) Uani 1 2 d S T P . .
O7 O 0.69162(13) 1.0463(3) 0.81520(9) 0.0374(4) Uani 1 1 d . . . . .
H7A H 0.742976 0.962453 0.825344 0.056 Uiso 1 1 d R U . . .
H7B H 0.641807 0.975029 0.795022 0.056 Uiso 1 1 d R U . . .
O5 O 0.80563(14) 1.4969(3) 0.68326(9) 0.0375(4) Uani 1 1 d . . . . .
H5C H 0.751278 1.567950 0.668634 0.056 Uiso 1 1 d R U . . .
O6 O 0.59617(14) 1.2775(3) 0.69645(11) 0.0430(5) Uani 1 1 d . . . . .
H6A H 0.548247 1.346326 0.715442 0.065 Uiso 1 1 d R U . . .
H6B H 0.563714 1.168946 0.687687 0.065 Uiso 1 1 d R U . . .
O4 O 0.4659(5) 1.2420(8) 0.2101(3) 0.0471(12) Uani 0.85 1 d . . P A 1
O1 O 0.3314(2) 1.2075(6) 0.36675(19) 0.0448(8) Uani 0.85 1 d . . P B 1
O2 O 0.48248(16) 1.0293(3) 0.37307(12) 0.0439(5) Uani 0.85 1 d . . P B 1
O8 O 0.62349(18) 0.7581(4) 0.43298(15) 0.0613(7) Uani 1 1 d G . . . .
H8A H 0.605767 0.864173 0.414389 0.092 Uiso 1 1 d G U . . .
H8B H 0.691908 0.765114 0.439073 0.092 Uiso 1 1 d G U . . .
N1 N 0.59444(17) 1.3051(4) 0.44470(12) 0.0298(5) Uani 0.85 1 d . . P B 1
C8 C 0.92740(18) 1.2530(3) 0.50324(12) 0.0282(4) Uani 1 1 d . . . . .
O3 O 0.55192(17) 1.4787(4) 0.26119(15) 0.0566(7) Uani 0.85 1 d . . P A 1
C9 C 0.9605(2) 1.2638(4) 0.56873(13) 0.0386(6) Uani 1 1 d . . . . .
H9 H 0.909719 1.276423 0.600614 0.046 Uiso 1 1 calc R U . . .
N2 N 1.14719(19) 1.2396(4) 0.54306(15) 0.0468(6) Uani 1 1 d . . . . .
C3B C 0.6215(4) 1.2373(9) 0.5048(3) 0.0352(9) Uani 0.85 1 d . . P B 1
H3B H 0.567373 1.202567 0.532616 0.042 Uiso 0.85 1 calc R U P B 1
C7 C 0.81122(18) 1.2608(3) 0.48243(12) 0.0294(5) Uani 1 1 d . . . . .
C14 C 0.65183(18) 1.1973(4) 0.24300(12) 0.0257(5) Uani 0.85 1 d D . P A 1
C1 C 0.42826(19) 1.1749(4) 0.38441(13) 0.0294(5) Uani 0.85 1 d . . P B 1
C5B C 0.7294(3) 1.2190(6) 0.52528(17) 0.0340(7) Uani 0.85 1 d . . P B 1
H5B H 0.747524 1.178850 0.567634 0.041 Uiso 0.85 1 calc R U P B 1
C13 C 0.54801(19) 1.3124(4) 0.23715(13) 0.0303(5) Uani 0.85 1 d . . P A 1
C10 C 1.0074(2) 1.2364(4) 0.45811(13) 0.0362(5) Uani 1 1 d . . . . .
H10 H 0.989114 1.229489 0.413718 0.043 Uiso 1 1 calc R U . . .
C15 C 0.750000 1.2950(5) 0.250000 0.0238(6) Uani 0.85 2 d DS T P A 1
H15 H 0.750000 1.429707 0.250000 0.029 Uiso 0.85 2 calc R U P A 1
C11 C 1.0700(2) 1.2556(4) 0.58574(15) 0.0426(6) Uani 1 1 d . . . . .
H11 H 1.090878 1.261623 0.629793 0.051 Uiso 1 1 calc R U . . .
C12 C 1.1150(2) 1.2304(4) 0.48032(16) 0.0449(7) Uani 1 1 d . . . . .
H12 H 1.167837 1.219328 0.449641 0.054 Uiso 1 1 calc R U . . .
C2 C 0.4792(2) 1.3394(4) 0.42481(15) 0.0343(6) Uani 0.85 1 d . . P B 1
H2A H 0.473894 1.458225 0.399643 0.041 Uiso 0.85 1 calc R U P B 1
H2B H 0.438286 1.357268 0.463610 0.041 Uiso 0.85 1 calc R U P B 1
C6 C 0.7785(2) 1.3200(5) 0.41945(13) 0.0333(6) Uani 0.85 1 d . . P B 1
H6 H 0.830436 1.343833 0.389008 0.040 Uiso 0.85 1 calc R U P B 1
C16 C 0.6523(2) 0.9967(4) 0.24281(16) 0.0398(7) Uani 0.85 1 d D . P A 1
H16 H 0.587423 0.928724 0.237881 0.048 Uiso 0.85 1 calc R U P A 1
C4 C 0.6703(2) 1.3433(5) 0.40188(13) 0.0344(6) Uani 0.85 1 d . . P B 1
H4 H 0.649795 1.385847 0.360125 0.041 Uiso 0.85 1 calc R U P B 1
C17 C 0.750000 0.8969(6) 0.250000 0.0552(13) Uani 0.85 2 d DS T P A 1
H17 H 0.750000 0.762230 0.250000 0.066 Uiso 0.85 2 calc R U P A 1
H5D H 0.856(3) 1.561(6) 0.6951(19) 0.063(11) Uiso 1 1 d . . . . .
O19 O 0.4842(11) 1.446(2) 0.3725(7) 0.047(3) Uiso 0.15 1 d . . P B 2
C23 C 0.7813(13) 1.194(3) 0.4213(8) 0.032(3) Uiso 0.15 1 d . . P B 2
H23 H 0.834769 1.169519 0.391844 0.038 Uiso 0.15 1 calc R U P B 2
C22 C 0.6759(14) 1.164(3) 0.4026(9) 0.040(3) Uiso 0.15 1 d . . P B 2
H22 H 0.657056 1.135528 0.359241 0.048 Uiso 0.15 1 calc R U P B 2
N21 N 0.5982(13) 1.175(3) 0.4469(8) 0.043(3) Uiso 0.15 1 d . . P B 2
C18 C 0.4328(14) 1.301(3) 0.3864(9) 0.036(3) Uiso 0.15 1 d . . P B 2
C20 C 0.4847(14) 1.138(3) 0.4268(9) 0.041(4) Uiso 0.15 1 d . . P B 2
H20A H 0.443510 1.118683 0.465410 0.049 Uiso 0.15 1 calc R U P B 2
H20B H 0.480573 1.019253 0.401510 0.049 Uiso 0.15 1 calc R U P B 2
C28 C 0.5468(12) 1.164(2) 0.2369(7) 0.031(3) Uiso 0.15 1 d . . P C 2
O29 O 0.5508(14) 1.002(3) 0.2648(8) 0.064(4) Uiso 0.15 1 d . . P C 2
C24 C 0.750000 1.581(2) 0.250000 0.061(8) Uiso 0.15 2 d DS . P C 2
H24 H 0.750000 1.715784 0.250000 0.074 Uiso 0.15 2 calc R U P C 2
C25 C 0.6521(5) 1.4824(18) 0.2435(8) 0.043(4) Uiso 0.15 1 d D . P C 2
H25 H 0.587156 1.550422 0.239327 0.051 Uiso 0.15 1 calc R U P C 2
C27 C 0.750000 1.183(2) 0.250000 0.025(4) Uiso 0.15 2 d DS . P C 2
H27 H 0.750000 1.048126 0.250000 0.030 Uiso 0.15 2 calc R U P C 2
C26 C 0.6520(5) 1.2801(19) 0.2433(9) 0.037(5) Uiso 0.15 1 d D . P C 2
O9 O 0.471(3) 1.213(4) 0.2021(12) 0.021(4) Uiso 0.15 1 d . . P C 2
O10 O 0.332(2) 1.265(3) 0.3700(14) 0.051(7) Uiso 0.15 1 d . . P B 2
C3A C 0.634(3) 1.282(5) 0.509(2) 0.050(11) Uiso 0.15 1 d . . P B 2
H3A H 0.581875 1.339827 0.533978 0.060 Uiso 0.15 1 calc R U P B 2
C5A C 0.731(2) 1.292(3) 0.5260(13) 0.040(6) Uiso 0.15 1 d . . P B 2
H5A H 0.750099 1.321939 0.569141 0.048 Uiso 0.15 1 calc R U P B 2


_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 O7 2.2077(17) . y
Mn1 O7 2.2077(17) 2_656 y
Mn1 O5 2.1900(18) . y
Mn1 O5 2.1900(18) 2_656 y
Mn1 O6 2.1508(18) 2_656 y
Mn1 O6 2.1508(18) . y
O7 H7A 0.8764 . ?
O7 H7B 0.8766 . ?
O5 H5C 0.8730 . ?
O5 H5D 0.79(4) . ?
O6 H6A 0.8651 . ?
O6 H6B 0.8647 . ?
O4 C13 1.233(6) . ?
O1 C1 1.254(4) . ?
O2 C1 1.235(3) . ?
O8 H8A 0.8498 . ?
O8 H8B 0.8494 . ?
N1 C3B 1.347(6) . ?
N1 C2 1.481(3) . ?
N1 C4 1.338(4) . ?
C8 C9 1.389(4) . ?
C8 C7 1.479(3) . ?
C8 C10 1.389(3) . ?
O3 C13 1.249(4) . ?
C9 H9 0.9300 . ?
C9 C11 1.382(4) . ?
N2 C11 1.328(4) . ?
N2 C12 1.332(4) . ?
C3B H3B 0.9300 . ?
C3B C5B 1.385(6) . ?
C7 C5B 1.399(4) . ?
C7 C6 1.398(4) . ?
C7 C23 1.371(16) . ?
C7 C5A 1.38(3) . ?
C14 C13 1.508(4) . ?
C14 C15 1.389(3) . ?
C14 C16 1.385(4) . ?
C1 C2 1.525(4) . ?
C5B H5B 0.9300 . ?
C10 H10 0.9300 . ?
C10 C12 1.385(4) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C4 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(3) . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
O19 C18 1.22(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.36(2) . ?
C22 H22 0.9300 . ?
C22 N21 1.35(2) . ?
N21 C20 1.47(2) . ?
N21 C3A 1.52(4) . ?
C18 C20 1.52(3) . ?
C18 O10 1.30(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C28 O29 1.25(2) . ?
C28 C26 1.527(18) . ?
C28 O9 1.20(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(6) . ?
C24 C25 1.388(6) 2_655 ?
C25 H25 0.9300 . ?
C25 C26 1.396(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.385(6) 2_655 ?
C27 C26 1.385(6) . ?
C3A H3A 0.9300 . ?
C3A C5A 1.24(5) . ?
C5A H5A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mn1 O7 89.06(10) 2_656 . y
O5 Mn1 O7 178.55(7) . . y
O5 Mn1 O7 90.07(8) . 2_656 y
O5 Mn1 O7 178.55(7) 2_656 2_656 y
O5 Mn1 O7 90.07(8) 2_656 . y
O5 Mn1 O5 90.82(11) . 2_656 y
O6 Mn1 O7 90.71(7) 2_656 2_656 y
O6 Mn1 O7 90.13(7) 2_656 . y
O6 Mn1 O7 90.13(7) . 2_656 y
O6 Mn1 O7 90.71(7) . . y
O6 Mn1 O5 88.14(8) 2_656 2_656 y
O6 Mn1 O5 91.03(7) . 2_656 y
O6 Mn1 O5 88.13(8) . . y
O6 Mn1 O5 91.03(7) 2_656 . y
O6 Mn1 O6 178.81(11) . 2_656 y
Mn1 O7 H7A 111.2 . . ?
Mn1 O7 H7B 110.8 . . ?
H7A O7 H7B 103.1 . . ?
Mn1 O5 H5C 110.6 . . ?
Mn1 O5 H5D 117(3) . . ?
H5C O5 H5D 112.0 . . ?
Mn1 O6 H6A 112.4 . . ?
Mn1 O6 H6B 119.2 . . ?
H6A O6 H6B 104.5 . . ?
H8A O8 H8B 104.5 . . ?
C3B N1 C2 120.2(3) . . ?
C4 N1 C3B 121.2(3) . . ?
C4 N1 C2 118.6(2) . . ?
C9 C8 C7 121.1(2) . . ?
C10 C8 C9 117.6(2) . . ?
C10 C8 C7 121.3(2) . . ?
C8 C9 H9 120.5 . . ?
C11 C9 C8 118.9(3) . . ?
C11 C9 H9 120.5 . . ?
C11 N2 C12 116.7(2) . . ?
N1 C3B H3B 119.8 . . ?
N1 C3B C5B 120.4(4) . . ?
C5B C3B H3B 119.8 . . ?
C5B C7 C8 121.9(2) . . ?
C6 C7 C8 120.9(2) . . ?
C6 C7 C5B 117.1(2) . . ?
C23 C7 C8 118.0(7) . . ?
C23 C7 C5A 118.2(13) . . ?
C5A C7 C8 122.3(11) . . ?
C15 C14 C13 119.1(2) . . ?
C16 C14 C13 122.1(2) . . ?
C16 C14 C15 118.8(2) . . ?
O1 C1 C2 112.8(3) . . ?
O2 C1 O1 127.5(3) . . ?
O2 C1 C2 119.6(2) . . ?
C3B C5B C7 120.1(3) . . ?
C3B C5B H5B 119.9 . . ?
C7 C5B H5B 119.9 . . ?
O4 C13 O3 123.8(3) . . ?
O4 C13 C14 120.4(3) . . ?
O3 C13 C14 115.8(2) . . ?
C8 C10 H10 120.6 . . ?
C12 C10 C8 118.9(3) . . ?
C12 C10 H10 120.6 . . ?
C14 C15 C14 121.9(3) . 2_655 ?
C14 C15 H15 119.1 . . ?
C14 C15 H15 119.1 2_655 . ?
C9 C11 H11 118.0 . . ?
N2 C11 C9 124.0(3) . . ?
N2 C11 H11 118.0 . . ?
N2 C12 C10 123.8(3) . . ?
N2 C12 H12 118.1 . . ?
C10 C12 H12 118.1 . . ?
N1 C2 C1 113.5(2) . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C7 C6 H6 119.6 . . ?
C4 C6 C7 120.9(2) . . ?
C4 C6 H6 119.6 . . ?
C14 C16 H16 120.0 . . ?
C14 C16 C17 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
N1 C4 C6 120.2(3) . . ?
N1 C4 H4 119.9 . . ?
C6 C4 H4 119.9 . . ?
C16 C17 C16 120.6(4) 2_655 . ?
C16 C17 H17 119.7 2_655 . ?
C16 C17 H17 119.7 . . ?
C7 C23 H23 119.1 . . ?
C22 C23 C7 121.7(14) . . ?
C22 C23 H23 119.1 . . ?
C23 C22 H22 120.0 . . ?
N21 C22 C23 120.1(17) . . ?
N21 C22 H22 120.0 . . ?
C22 N21 C20 120.0(16) . . ?
C22 N21 C3A 114(2) . . ?
C20 N21 C3A 124(2) . . ?
O19 C18 C20 121.4(16) . . ?
O19 C18 O10 126.7(19) . . ?
O10 C18 C20 111.9(18) . . ?
N21 C20 C18 113.5(16) . . ?
N21 C20 H20A 108.9 . . ?
N21 C20 H20B 108.9 . . ?
C18 C20 H20A 108.9 . . ?
C18 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
O29 C28 C26 114.4(15) . . ?
O9 C28 O29 122(2) . . ?
O9 C28 C26 122.7(18) . . ?
C25 C24 H24 119.4 . . ?
C25 C24 H24 119.4 2_655 . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(6) . . ?
C26 C25 H25 120.3 . . ?
C26 C27 H27 119.0 2_655 . ?
C26 C27 H27 119.0 . . ?
C26 C27 C26 122.0(9) 2_655 . ?
C25 C26 C28 121.8(8) . . ?
C27 C26 C28 119.3(9) . . ?
C27 C26 C25 118.9(6) . . ?
N21 C3A H3A 119.8 . . ?
C5A C3A N21 120(4) . . ?
C5A C3A H3A 119.8 . . ?
C7 C5A H5A 119.3 . . ?
C3A C5A C7 121(3) . . ?
C3A C5A H5A 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 N1 -178.6(3) . . . . ?
O2 C1 C2 N1 1.9(4) . . . . ?
N1 C3B C5B C7 -3.5(8) . . . . ?
C8 C9 C11 N2 0.7(4) . . . . ?
C8 C7 C5B C3B 176.8(4) . . . . ?
C8 C7 C6 C4 -174.3(3) . . . . ?
C8 C7 C23 C22 168.1(13) . . . . ?
C8 C7 C5A C3A -174(2) . . . . ?
C8 C10 C12 N2 0.0(4) . . . . ?
C9 C8 C7 C5B -20.3(4) . . . . ?
C9 C8 C7 C6 156.5(3) . . . . ?
C9 C8 C7 C23 -161.4(9) . . . . ?
C9 C8 C7 C5A 4.5(11) . . . . ?
C9 C8 C10 C12 0.4(4) . . . . ?
C3B N1 C2 C1 -98.5(4) . . . . ?
C3B N1 C4 C6 -2.2(5) . . . . ?
C7 C8 C9 C11 179.9(2) . . . . ?
C7 C8 C10 C12 179.8(2) . . . . ?
C7 C6 C4 N1 -1.6(5) . . . . ?
C7 C23 C22 N21 -9(3) . . . . ?
C14 C16 C17 C16 -0.2(2) . . . 2_655 ?
C5B C7 C6 C4 2.7(4) . . . . ?
C13 C14 C15 C14 178.6(3) . . . 2_655 ?
C13 C14 C16 C17 -178.4(2) . . . . ?
C10 C8 C9 C11 -0.7(4) . . . . ?
C10 C8 C7 C5B 160.3(3) . . . . ?
C10 C8 C7 C6 -22.9(4) . . . . ?
C10 C8 C7 C23 19.2(9) . . . . ?
C10 C8 C7 C5A -174.9(11) . . . . ?
C15 C14 C13 O4 155.8(4) . . . . ?
C15 C14 C13 O3 -24.3(4) . . . . ?
C15 C14 C16 C17 0.4(4) . . . . ?
C11 N2 C12 C10 -0.1(4) . . . . ?
C12 N2 C11 C9 -0.3(4) . . . . ?
C2 N1 C3B C5B -175.1(4) . . . . ?
C2 N1 C4 C6 177.6(3) . . . . ?
C6 C7 C5B C3B -0.2(6) . . . . ?
C16 C14 C13 O4 -25.4(5) . . . . ?
C16 C14 C13 O3 154.5(3) . . . . ?
C16 C14 C15 C14 -0.2(2) . . . 2_655 ?
C4 N1 C3B C5B 4.8(7) . . . . ?
C4 N1 C2 C1 81.6(3) . . . . ?
O19 C18 C20 N21 1(2) . . . . ?
C23 C7 C5A C3A -8(3) . . . . ?
C23 C22 N21 C20 -178.8(17) . . . . ?
C23 C22 N21 C3A 18(3) . . . . ?
C22 N21 C20 C18 -73(2) . . . . ?
C22 N21 C3A C5A -25(4) . . . . ?
N21 C3A C5A C7 19(5) . . . . ?
C20 N21 C3A C5A 173(3) . . . . ?
O29 C28 C26 C25 -150.0(17) . . . . ?
O29 C28 C26 C27 29(2) . . . . ?
C24 C25 C26 C28 179.5(14) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C25 C24 C25 C26 -0.2(12) 2_655 . . . ?
C26 C27 C26 C28 -179.3(19) 2_655 . . . ?
C26 C27 C26 C25 -0.2(11) 2_655 . . . ?
O9 C28 C26 C25 38(3) . . . . ?
O9 C28 C26 C27 -143(2) . . . . ?
O10 C18 C20 N21 -179.3(18) . . . . ?
C3A N21 C20 C18 88(3) . . . . ?
C5A C7 C23 C22 2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2064801'
loop_
_audit_author_name
_audit_author_address
'Jinjian liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-03-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.02.06 svn.rb'dbe4f857' for OlexSys, GUI svn.r6224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'H12 Mn O6, 2(C12 H10 N2 O2), C8 H4 O4, 2(H2 O)'
_chemical_formula_sum            'C32 H40 Mn N4 O16'
_chemical_formula_weight         791.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.9837(13)
_cell_length_b                   6.9704(3)
_cell_length_c                   24.5066(13)
_cell_angle_alpha                90
_cell_angle_beta                 117.498(7)
_cell_angle_gamma                90
_cell_volume                     3482.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1910
_cell_measurement_theta_min      3.8190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67484
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16719
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.591
_diffrn_reflns_theta_min         3.749
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  31.00   1.00    3.05    --   22.39 -77.00 -30.00   66
  2  ω    -25.00  64.00   1.00    3.05    --   22.39 -99.00 -60.00   89
  3  ω    -21.00  63.00   1.00    3.05    --   22.39 -99.00  60.00   84
  4  ω     60.00  86.00   1.00    3.05    --   22.39  57.00  90.00   26
  5  ω      6.00  80.00   1.00    3.05    --   22.39  77.00 120.00   74
  6  ω    -40.00  31.00   1.00    3.05    --   22.39 -57.00-180.00   71
  7  ω    -42.00   0.00   1.00    3.05    --  -22.71 -77.00-180.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3865
_reflns_number_total             4944
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4944
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+2.9951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O002-H00C = O002-H00D
 0.85 with sigma of 0.02
 H00C-H00D
 1.34 with sigma of 0.04
 Mn01-H00E \\sim Mn01-H00F
 with sigma of 0.02
 Mn01-H00C \\sim Mn01-H00D
 with sigma of 0.02
3.a Free rotating group:
 O003(H00E,H00F), O00A(H00S,H00T)
3.b Rotating group:
 O004(H00G,H00H)
3.c Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B)
3.d Aromatic/amide H refined with riding coordinates:
 C00C(H00I), C00G(H00M), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.500000 0.62021(5) 0.750000 0.02577(10) Uani 1 2 d DS T P . .
O002 O 0.43336(6) 0.39542(17) 0.69217(6) 0.0315(3) Uani 1 1 d D . . . .
H00C H 0.4450(9) 0.326(3) 0.6715(9) 0.047 Uiso 1 1 d D U . . .
H00D H 0.4185(9) 0.321(3) 0.7097(9) 0.047 Uiso 1 1 d D U . . .
O003 O 0.55382(7) 0.61568(19) 0.69846(6) 0.0397(3) Uani 1 1 d G . . . .
H00E H 0.540697 0.552785 0.665123 0.060 Uiso 1 1 d DG U . . .
H00F H 0.573102 0.713024 0.693440 0.060 Uiso 1 1 d DG U . . .
O004 O 0.56618(6) 0.84425(18) 0.81202(6) 0.0400(3) Uani 1 1 d . . . . .
H00G H 0.576802 0.921884 0.791287 0.060 Uiso 1 1 d R U . . .
H00H H 0.545184 0.912913 0.825688 0.060 Uiso 1 1 d R U . . .
O005 O 0.62727(7) 0.91947(19) 0.69662(7) 0.0475(4) Uani 1 1 d . . . . .
O006 O 0.62130(8) 1.10404(19) 0.76792(7) 0.0473(4) Uani 1 1 d . . . . .
O007 O 0.45807(8) 0.1474(2) 0.62177(7) 0.0480(4) Uani 1 1 d . . . . .
O008 O 0.50618(8) 0.3903(2) 0.59949(7) 0.0551(4) Uani 1 1 d . . . . .
N009 N 0.69828(7) 1.1816(2) 0.67039(7) 0.0314(3) Uani 1 1 d . . . . .
O00A O 0.68520(10) 0.6328(3) 0.65890(8) 0.0656(5) Uani 1 1 d G . . . .
H00S H 0.665359 0.738169 0.655845 0.098 Uiso 1 1 d G U . . .
H00T H 0.688103 0.624493 0.625622 0.098 Uiso 1 1 d G U . . .
N00B N 0.79404(10) 0.9303(3) 0.44438(9) 0.0513(5) Uani 1 1 d . . . . .
C00C C 0.50655(9) -0.1973(2) 0.50581(8) 0.0329(4) Uani 1 1 d . . . . .
H00I H 0.510995 -0.329824 0.509905 0.040 Uiso 1 1 calc R U . . .
C00D C 0.63807(9) 1.0686(2) 0.72750(9) 0.0327(4) Uani 1 1 d . . . . .
C00E C 0.73631(8) 1.0773(2) 0.58237(8) 0.0299(3) Uani 1 1 d . . . . .
C00F C 0.49044(8) 0.1070(2) 0.54355(8) 0.0288(3) Uani 1 1 d . . . . .
C00G C 0.49696(8) -0.0910(2) 0.54899(8) 0.0329(4) Uani 1 1 d . . . . .
H00M H 0.494910 -0.152835 0.581683 0.039 Uiso 1 1 calc R U . . .
C00H C 0.75623(8) 1.0273(2) 0.53466(8) 0.0311(3) Uani 1 1 d . . . . .
C00I C 0.48441(8) 0.2243(3) 0.59247(8) 0.0339(4) Uani 1 1 d . . . . .
C00J C 0.76132(9) 1.1455(3) 0.68696(9) 0.0381(4) Uani 1 1 d . . . . .
H00J H 0.792109 1.154582 0.728175 0.046 Uiso 1 1 calc R U . . .
C00K C 0.78132(9) 1.0953(3) 0.64424(9) 0.0386(4) Uani 1 1 d . . . . .
H00K H 0.825568 1.072849 0.656730 0.046 Uiso 1 1 calc R U . . .
C00L C 0.71020(9) 0.9793(3) 0.47486(9) 0.0389(4) Uani 1 1 d . . . . .
H00L H 0.665691 0.978483 0.463906 0.047 Uiso 1 1 calc R U . . .
C00M C 0.67642(9) 1.2306(3) 0.71666(9) 0.0373(4) Uani 1 1 d . . . . .
H00A H 0.648987 1.344117 0.703185 0.045 Uiso 1 1 calc R U . . .
H00B H 0.714501 1.261021 0.755240 0.045 Uiso 1 1 calc R U . . .
C00N C 0.82189(9) 1.0263(3) 0.54753(9) 0.0402(4) Uani 1 1 d . . . . .
H00N H 0.854546 1.058138 0.586572 0.048 Uiso 1 1 calc R U . . .
C00O C 0.65410(9) 1.1699(3) 0.61152(10) 0.0476(5) Uani 1 1 d . . . . .
H00O H 0.610513 1.198942 0.600188 0.057 Uiso 1 1 calc R U . . .
C00P C 0.67126(9) 1.1163(3) 0.56730(9) 0.0450(5) Uani 1 1 d . . . . .
H00P H 0.639086 1.105600 0.526639 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.83778(11) 0.9774(3) 0.50148(10) 0.0497(5) Uani 1 1 d . . . . .
H00Q H 0.881882 0.977347 0.510891 0.060 Uiso 1 1 calc R U . . .
C00R C 0.73133(12) 0.9329(3) 0.43196(10) 0.0481(5) Uani 1 1 d . . . . .
H00R H 0.699925 0.901922 0.392286 0.058 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
Mn01 O002 2.1920(12) 2_656 ?
Mn01 O002 2.1920(12) . ?
Mn01 O003 2.1378(12) 2_656 ?
Mn01 O003 2.1377(12) . ?
Mn01 O004 2.2198(13) . ?
Mn01 O004 2.2198(12) 2_656 ?
O002 H00C 0.831(14) . ?
O002 H00D 0.841(14) . ?
O003 H00E 0.8502 . ?
O003 H00F 0.8498 . ?
O004 H00G 0.8515 . ?
O004 H00H 0.8505 . ?
O005 C00D 1.241(2) . ?
O006 C00D 1.242(2) . ?
O007 C00I 1.253(2) . ?
O008 C00I 1.241(2) . ?
N009 C00J 1.336(2) . ?
N009 C00M 1.477(2) . ?
N009 C00O 1.329(2) . ?
O00A H00S 0.8496 . ?
O00A H00T 0.8503 . ?
N00B C00Q 1.333(3) . ?
N00B C00R 1.329(3) . ?
C00C H00I 0.9300 . ?
C00C C00F 1.393(2) 5_656 ?
C00C C00G 1.390(2) . ?
C00D C00M 1.529(2) . ?
C00E C00H 1.481(2) . ?
C00E C00K 1.392(3) . ?
C00E C00P 1.391(2) . ?
C00F C00G 1.388(2) . ?
C00F C00I 1.510(2) . ?
C00G H00M 0.9300 . ?
C00H C00L 1.395(3) . ?
C00H C00N 1.392(2) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.369(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00R 1.385(3) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.380(3) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.365(3) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Mn01 O002 88.74(7) . 2_656 y
O002 Mn01 O004 90.40(5) . 2_656 y
O002 Mn01 O004 177.28(5) 2_656 2_656 y
O002 Mn01 O004 177.29(5) . . y
O002 Mn01 O004 90.40(5) 2_656 . y
O003 Mn01 O002 87.09(5) . 2_656 y
O003 Mn01 O002 87.09(5) 2_656 . y
O003 Mn01 O002 91.70(5) 2_656 2_656 y
O003 Mn01 O002 91.70(5) . . y
O003 Mn01 O003 178.31(7) . 2_656 y
O003 Mn01 O004 90.36(5) 2_656 . y
O003 Mn01 O004 90.36(5) . 2_656 y
O003 Mn01 O004 90.83(5) . . y
O003 Mn01 O004 90.83(5) 2_656 2_656 y
O004 Mn01 O004 90.58(7) . 2_656 y
Mn01 O002 H00C 119.2(13) . . ?
Mn01 O002 H00D 116.1(13) . . ?
H00C O002 H00D 106(2) . . ?
Mn01 O003 H00E 122.0 . . ?
Mn01 O003 H00F 123.8 . . ?
H00E O003 H00F 104.5 . . ?
Mn01 O004 H00G 109.5 . . ?
Mn01 O004 H00H 109.4 . . ?
H00G O004 H00H 104.4 . . ?
C00J N009 C00M 121.06(16) . . ?
C00O N009 C00J 119.75(16) . . ?
C00O N009 C00M 119.18(15) . . ?
H00S O00A H00T 104.5 . . ?
C00R N00B C00Q 116.72(18) . . ?
C00F C00C H00I 119.7 5_656 . ?
C00G C00C H00I 119.7 . . ?
C00G C00C C00F 120.61(16) . 5_656 ?
O005 C00D O006 127.17(16) . . ?
O005 C00D C00M 118.77(15) . . ?
O006 C00D C00M 114.05(15) . . ?
C00K C00E C00H 122.43(15) . . ?
C00P C00E C00H 121.51(16) . . ?
C00P C00E C00K 116.02(17) . . ?
C00C C00F C00I 120.30(16) 5_656 . ?
C00G C00F C00C 119.08(15) . 5_656 ?
C00G C00F C00I 120.51(16) . . ?
C00C C00G H00M 119.8 . . ?
C00F C00G C00C 120.31(16) . . ?
C00F C00G H00M 119.8 . . ?
C00L C00H C00E 121.65(16) . . ?
C00N C00H C00E 121.35(16) . . ?
C00N C00H C00L 116.99(17) . . ?
O007 C00I C00F 117.97(16) . . ?
O008 C00I O007 126.17(17) . . ?
O008 C00I C00F 115.86(16) . . ?
N009 C00J H00J 119.5 . . ?
N009 C00J C00K 121.05(17) . . ?
C00K C00J H00J 119.5 . . ?
C00E C00K H00K 119.6 . . ?
C00J C00K C00E 120.87(16) . . ?
C00J C00K H00K 119.6 . . ?
C00H C00L H00L 120.3 . . ?
C00R C00L C00H 119.45(19) . . ?
C00R C00L H00L 120.3 . . ?
N009 C00M C00D 112.99(14) . . ?
N009 C00M H00A 109.0 . . ?
N009 C00M H00B 109.0 . . ?
C00D C00M H00A 109.0 . . ?
C00D C00M H00B 109.0 . . ?
H00A C00M H00B 107.8 . . ?
C00H C00N H00N 120.5 . . ?
C00Q C00N C00H 118.98(19) . . ?
C00Q C00N H00N 120.5 . . ?
N009 C00O H00O 119.2 . . ?
N009 C00O C00P 121.50(17) . . ?
C00P C00O H00O 119.2 . . ?
C00E C00P H00P 119.6 . . ?
C00O C00P C00E 120.77(18) . . ?
C00O C00P H00P 119.6 . . ?
N00B C00Q C00N 124.3(2) . . ?
N00B C00Q H00Q 117.9 . . ?
C00N C00Q H00Q 117.9 . . ?
N00B C00R C00L 123.6(2) . . ?
N00B C00R H00R 118.2 . . ?
C00L C00R H00R 118.2 . . ?

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
O005 C00D C00M N009 -2.2(3) . . . . ?
O006 C00D C00M N009 177.47(16) . . . . ?
N009 C00J C00K C00E -1.1(3) . . . . ?
N009 C00O C00P C00E -1.9(3) . . . . ?
C00C C00F C00G C00C 0.2(3) 5_656 . . . ?
C00C C00F C00I O007 153.88(17) 5_656 . . . ?
C00C C00F C00I O008 -25.8(2) 5_656 . . . ?
C00E C00H C00L C00R -179.77(16) . . . . ?
C00E C00H C00N C00Q 179.60(17) . . . . ?
C00F C00C C00G C00F -0.2(3) 5_656 . . . ?
C00G C00F C00I O007 -30.0(2) . . . . ?
C00G C00F C00I O008 150.35(18) . . . . ?
C00H C00E C00K C00J 178.69(17) . . . . ?
C00H C00E C00P C00O -177.27(19) . . . . ?
C00H C00L C00R N00B 0.3(3) . . . . ?
C00H C00N C00Q N00B 0.1(3) . . . . ?
C00I C00F C00G C00C -176.03(15) . . . . ?
C00J N009 C00M C00D -107.55(19) . . . . ?
C00J N009 C00O C00P 1.9(3) . . . . ?
C00K C00E C00H C00L 169.39(17) . . . . ?
C00K C00E C00H C00N -10.7(3) . . . . ?
C00K C00E C00P C00O 0.4(3) . . . . ?
C00L C00H C00N C00Q -0.5(3) . . . . ?
C00M N009 C00J C00K 178.30(17) . . . . ?
C00M N009 C00O C00P -176.83(19) . . . . ?
C00N C00H C00L C00R 0.3(3) . . . . ?
C00O N009 C00J C00K -0.4(3) . . . . ?
C00O N009 C00M C00D 71.1(2) . . . . ?
C00P C00E C00H C00L -13.0(3) . . . . ?
C00P C00E C00H C00N 166.87(18) . . . . ?
C00P C00E C00K C00J 1.0(3) . . . . ?
C00Q N00B C00R C00L -0.7(3) . . . . ?
C00R N00B C00Q C00N 0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1998437'
loop_
_audit_author_name
_audit_author_address
'Jinjian liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-03-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.02.06 svn.rb'dbe4f857' for OlexSys, GUI svn.r6224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(H6 Mn0.5 O3), C6 H2 O4 S, 2(C12 H10 N2 O2), 3(H2 O)'
_chemical_formula_sum            'C30 H40 Mn N4 O17 S'
_chemical_formula_weight         815.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9616(10)
_cell_length_b                   11.8671(17)
_cell_length_c                   22.471(3)
_cell_angle_alpha                87.899(3)
_cell_angle_beta                 84.516(3)
_cell_angle_gamma                77.151(3)
_cell_volume                     1801.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.7751.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23796
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         3.013
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7178
_reflns_number_total             8845
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8845
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+0.9015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O12-H12A = O12-H12B
 0.85 with sigma of 0.02
 O13-H13A = O13-H13B
 0.85 with sigma of 0.02
 O14-H14C = O14-H14D
 0.85 with sigma of 0.02
 O9-H9A = O9-H9B
 0.85 with sigma of 0.02
 O11-H11A = O11-H11B
 0.85 with sigma of 0.02
 O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 H11A-H11B
 1.34 with sigma of 0.04
 H12A-H12B
 1.34 with sigma of 0.04
 H14C-H14D
 1.34 with sigma of 0.04
 H13A-H13B
 1.34 with sigma of 0.04
 H9A-H9B
 1.34 with sigma of 0.04
 H10A-H10B
 1.34 with sigma of 0.04
 Mn1-H11A \\sim Mn1-H11B
 with sigma of 0.02
 Mn1-H9A \\sim Mn1-H9B
 with sigma of 0.02
 Mn1-H10A \\sim Mn1-H10B
 with sigma of 0.02
 Mn3-H12A \\sim Mn3-H12B
 with sigma of 0.02
 Mn3-H13A \\sim Mn3-H13B
 with sigma of 0.02
 Mn3-H14C \\sim Mn3-H14D
 with sigma of 0.02
3.a Free rotating group:
 O15(H15A,H15B), O16(H16A,H16B), O17(H17A,H17B)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C22(H22), C27(H27), C21(H21), C17(H17), C23(H23), C15(H15),
 C16(H16), C24(H24), C18(H18), C10(H10), C9(H9), C11(H11), C12(H12), C6(H6),
 C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.000000 0.000000 0.000000 0.02451(9) Uani 1 2 d DS . P . .
S1 S 0.51656(6) -0.25946(4) 0.24907(2) 0.03078(10) Uani 1 1 d . . . . .
Mn3 Mn 0.000000 -0.500000 0.500000 0.03067(10) Uani 1 2 d DS . P . .
O5 O 0.50411(19) -0.04146(12) 0.11521(6) 0.0456(3) Uani 1 1 d . . . . .
O7 O 0.0599(2) -0.34964(14) 0.33718(6) 0.0487(4) Uani 1 1 d . . . . .
O3 O 0.5818(2) -0.21772(12) -0.01265(7) 0.0481(4) Uani 1 1 d . . . . .
C29 C 0.4367(2) -0.17260(14) 0.18969(7) 0.0268(3) Uani 1 1 d . . . . .
C20 C 0.7609(2) -0.73620(14) 0.21033(8) 0.0303(3) Uani 1 1 d . . . . .
C26 C 0.2827(2) -0.27987(14) 0.26965(7) 0.0291(3) Uani 1 1 d . . . . .
N4 N 0.7572(2) -0.47084(12) 0.07815(6) 0.0289(3) Uani 1 1 d . . . . .
C28 C 0.2387(3) -0.16007(16) 0.18656(7) 0.0339(4) Uani 1 1 d . . . . .
H28 H 0.168947 -0.115523 0.157433 0.041 Uiso 1 1 calc R U . . .
O6 O 0.75801(18) -0.17092(11) 0.14748(6) 0.0385(3) Uani 1 1 d . . . . .
O4 O 0.41620(19) -0.31069(11) 0.05461(6) 0.0415(3) Uani 1 1 d . . . . .
C30 C 0.5785(2) -0.12493(14) 0.14745(7) 0.0286(3) Uani 1 1 d . . . . .
N3 N 0.7658(3) -0.91126(15) 0.29756(8) 0.0476(4) Uani 1 1 d . . . . .
C19 C 0.7559(2) -0.64296(14) 0.16413(8) 0.0292(3) Uani 1 1 d . . . . .
C22 C 0.8023(3) -0.85187(16) 0.19496(9) 0.0407(4) Uani 1 1 d . . . . .
H22 H 0.829986 -0.873198 0.155118 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1507(3) -0.22187(16) 0.23219(8) 0.0359(4) Uani 1 1 d . . . . .
H27 H 0.016847 -0.222856 0.236237 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2369(3) -0.34609(15) 0.32501(8) 0.0333(4) Uani 1 1 d . . . . .
C21 C 0.7232(3) -0.71078(17) 0.27051(8) 0.0392(4) Uani 1 1 d . . . . .
H21 H 0.694172 -0.634476 0.282926 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7616(3) -0.53149(15) 0.17904(8) 0.0348(4) Uani 1 1 d . . . . .
H17 H 0.763632 -0.513513 0.218876 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7291(3) -0.80058(19) 0.31208(9) 0.0467(5) Uani 1 1 d . . . . .
H23 H 0.706207 -0.782230 0.352393 0.056 Uiso 1 1 calc R U . . .
O8 O 0.3742(2) -0.38936(15) 0.35596(7) 0.0581(4) Uani 1 1 d . . . . .
C15 C 0.7642(3) -0.44728(15) 0.13549(8) 0.0350(4) Uani 1 1 d . . . . .
H15 H 0.770882 -0.373282 0.146028 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7661(3) -0.37973(15) 0.03214(8) 0.0330(4) Uani 1 1 d . . . . .
H14A H 0.814261 -0.416128 -0.005992 0.040 Uiso 1 1 calc R U . . .
H14B H 0.860951 -0.336253 0.042097 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7470(3) -0.57690(16) 0.06219(8) 0.0380(4) Uani 1 1 d . . . . .
H16 H 0.740165 -0.591731 0.022187 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5681(2) -0.29559(14) 0.02525(8) 0.0300(3) Uani 1 1 d . . . . .
C24 C 0.8017(3) -0.93496(17) 0.23972(10) 0.0469(5) Uani 1 1 d . . . . .
H24 H 0.827993 -1.012014 0.228670 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7466(3) -0.66405(16) 0.10417(8) 0.0398(4) Uani 1 1 d . . . . .
H18 H 0.740012 -0.737331 0.092416 0.048 Uiso 1 1 calc R U . . .
N1 N 0.2478(3) 0.36261(15) 0.19322(8) 0.0446(4) Uani 1 1 d . . . . .
C10 C 0.2945(3) 0.16709(16) 0.22924(8) 0.0380(4) Uani 1 1 d . . . . .
H10 H 0.325333 0.088884 0.220267 0.046 Uiso 1 1 calc R U . . .
O1 O 0.5698(2) -0.19854(13) 0.45591(7) 0.0526(4) Uani 1 1 d . . . . .
N2 N 0.2382(2) -0.04172(13) 0.43097(7) 0.0339(3) Uani 1 1 d . . . . .
C8 C 0.2519(2) 0.20211(15) 0.28819(8) 0.0319(4) Uani 1 1 d . . . . .
C7 C 0.2527(2) 0.11680(15) 0.33823(8) 0.0311(3) Uani 1 1 d . . . . .
O2 O 0.4120(2) -0.28757(13) 0.52691(7) 0.0514(4) Uani 1 1 d . . . . .
C9 C 0.2061(3) 0.32050(16) 0.29818(9) 0.0408(4) Uani 1 1 d . . . . .
H9 H 0.175998 0.348570 0.336841 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2061(3) 0.39572(17) 0.24974(10) 0.0458(5) Uani 1 1 d . . . . .
H11 H 0.174942 0.474583 0.257164 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2906(3) 0.24962(18) 0.18387(9) 0.0434(4) Uani 1 1 d . . . . .
H12 H 0.319521 0.224440 0.144656 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2251(3) -0.12768(16) 0.47971(9) 0.0385(4) Uani 1 1 d . . . . .
H2A H 0.127303 -0.170608 0.471629 0.046 Uiso 1 1 calc R U . . .
H2B H 0.179848 -0.087236 0.516925 0.046 Uiso 1 1 calc R U . . .
C1 C 0.4211(3) -0.21266(15) 0.48729(8) 0.0353(4) Uani 1 1 d . . . . .
C6 C 0.2423(4) 0.00438(17) 0.32848(9) 0.0510(5) Uani 1 1 d . . . . .
H6 H 0.240426 -0.019594 0.289642 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2517(3) 0.06549(17) 0.44241(9) 0.0414(4) Uani 1 1 d . . . . .
H3 H 0.257261 0.086021 0.481650 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2577(3) 0.14641(17) 0.39718(9) 0.0428(4) Uani 1 1 d . . . . .
H5 H 0.265037 0.221138 0.406138 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2347(4) -0.07228(17) 0.37497(10) 0.0558(6) Uani 1 1 d . . . . .
H4 H 0.226844 -0.147490 0.367220 0.067 Uiso 1 1 calc R U . . .
O9 O 0.17035(19) 0.07685(12) 0.06076(6) 0.0374(3) Uani 1 1 d D . . . .
H9A H 0.228(3) 0.1261(17) 0.0437(9) 0.056 Uiso 1 1 d D U . . .
H9B H 0.258(3) 0.0299(17) 0.0777(9) 0.056 Uiso 1 1 d D U . . .
O11 O 0.03467(19) -0.15967(11) 0.05350(6) 0.0358(3) Uani 1 1 d D . . . .
H11A H -0.040(3) -0.1633(18) 0.0839(8) 0.054 Uiso 1 1 d D U . . .
H11B H 0.147(3) -0.1991(17) 0.0593(10) 0.054 Uiso 1 1 d D U . . .
O12 O 0.1215(2) -0.40616(14) 0.56483(7) 0.0486(4) Uani 1 1 d D . . . .
H12A H 0.172(4) -0.444(2) 0.5945(9) 0.073 Uiso 1 1 d D U . . .
H12B H 0.205(3) -0.367(2) 0.5515(10) 0.073 Uiso 1 1 d D U . . .
O13 O 0.2777(2) -0.54110(14) 0.44362(7) 0.0528(4) Uani 1 1 d D . . . .
H13A H 0.377(3) -0.589(2) 0.4550(11) 0.079 Uiso 1 1 d D U . . .
H13B H 0.313(3) -0.494(2) 0.4190(10) 0.079 Uiso 1 1 d D U . . .
O14 O 0.0703(2) -0.66303(12) 0.54714(6) 0.0393(3) Uani 1 1 d D . . . .
H14C H 0.032(3) -0.6632(18) 0.5842(7) 0.059 Uiso 1 1 d D U . . .
H14D H 0.192(2) -0.6987(17) 0.5453(10) 0.059 Uiso 1 1 d D U . . .
O10 O -0.26906(18) 0.07404(11) 0.05132(6) 0.0330(3) Uani 1 1 d D . . . .
H10A H -0.333(3) 0.0310(17) 0.0718(9) 0.049 Uiso 1 1 d D U . . .
H10B H -0.359(2) 0.1223(16) 0.0343(9) 0.049 Uiso 1 1 d D U . . .
O15 O -0.2313(2) -0.47351(12) 0.33351(7) 0.0451(3) Uani 1 1 d G . . . .
H15A H -0.348329 -0.433744 0.340747 0.068 Uiso 1 1 d G U . . .
H15B H -0.158681 -0.424386 0.332263 0.068 Uiso 1 1 d G U . . .
O16 O 0.2015(3) -0.47618(17) 0.09282(8) 0.0622(5) Uani 1 1 d G . . . .
H16A H 0.291525 -0.437748 0.089766 0.093 Uiso 1 1 d G U . . .
H16B H 0.229041 -0.522258 0.122211 0.093 Uiso 1 1 d G U . . .
O17 O 0.7890(3) -1.04131(17) 0.40678(8) 0.0687(5) Uani 1 1 d G . . . .
H17A H 0.705488 -1.084082 0.411467 0.103 Uiso 1 1 d G U . . .
H17B H 0.777066 -1.012944 0.371674 0.103 Uiso 1 1 d G 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 O9 2.2326(13) 2 y
Mn1 O9 2.2326(13) . y
Mn1 O11 2.1860(12) 2 y
Mn1 O11 2.1860(12) . y
Mn1 O10 2.1307(12) . y
Mn1 O10 2.1308(12) 2 y
S1 C29 1.7141(16) . ?
S1 C26 1.7165(17) . ?
Mn3 O12 2.2026(15) 2_546 y
Mn3 O12 2.2027(15) . y
Mn3 O13 2.1766(14) . y
Mn3 O13 2.1766(14) 2_546 y
Mn3 O14 2.1523(13) 2_546 y
Mn3 O14 2.1523(13) . y
O5 C30 1.251(2) . ?
O7 C25 1.246(2) . ?
O3 C13 1.247(2) . ?
C29 C28 1.362(2) . ?
C29 C30 1.492(2) . ?
C20 C19 1.486(2) . ?
C20 C22 1.388(3) . ?
C20 C21 1.384(3) . ?
C26 C27 1.361(2) . ?
C26 C25 1.494(2) . ?
N4 C15 1.336(2) . ?
N4 C14 1.476(2) . ?
N4 C16 1.340(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.411(2) . ?
O6 C30 1.247(2) . ?
O4 C13 1.236(2) . ?
N3 C23 1.328(3) . ?
N3 C24 1.328(3) . ?
C19 C17 1.386(2) . ?
C19 C18 1.390(2) . ?
C22 H22 0.9300 . ?
C22 C24 1.383(3) . ?
C27 H27 0.9300 . ?
C25 O8 1.243(2) . ?
C21 H21 0.9300 . ?
C21 C23 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C15 1.375(2) . ?
C23 H23 0.9300 . ?
C15 H15 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.529(2) . ?
C16 H16 0.9300 . ?
C16 C18 1.374(2) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
N1 C11 1.329(3) . ?
N1 C12 1.327(3) . ?
C10 H10 0.9300 . ?
C10 C8 1.388(3) . ?
C10 C12 1.386(3) . ?
O1 C1 1.235(2) . ?
N2 C2 1.479(2) . ?
N2 C3 1.332(2) . ?
N2 C4 1.326(3) . ?
C8 C7 1.485(2) . ?
C8 C9 1.392(2) . ?
C7 C6 1.379(3) . ?
C7 C5 1.388(3) . ?
O2 C1 1.242(2) . ?
C9 H9 0.9300 . ?
C9 C11 1.382(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.525(2) . ?
C6 H6 0.9300 . ?
C6 C4 1.365(3) . ?
C3 H3 0.9300 . ?
C3 C5 1.376(3) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
O9 H9A 0.843(15) . ?
O9 H9B 0.840(15) . ?
O11 H11A 0.825(14) . ?
O11 H11B 0.837(15) . ?
O12 H12A 0.849(15) . ?
O12 H12B 0.848(16) . ?
O13 H13A 0.846(16) . ?
O13 H13B 0.832(15) . ?
O14 H14C 0.849(15) . ?
O14 H14D 0.855(15) . ?
O10 H10A 0.843(14) . ?
O10 H10B 0.858(14) . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8503 . ?
O16 H16A 0.8498 . ?
O16 H16B 0.8503 . ?
O17 H17A 0.8497 . ?
O17 H17B 0.8505 . ?

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
O9 Mn1 O9 180.0 2 . y
O11 Mn1 O9 88.38(5) . 2 y
O11 Mn1 O9 91.62(5) . . y
O11 Mn1 O9 88.38(5) 2 . y
O11 Mn1 O9 91.62(5) 2 2 y
O11 Mn1 O11 180.0 2 . y
O10 Mn1 O9 90.30(5) 2 2 y
O10 Mn1 O9 89.71(5) 2 . y
O10 Mn1 O9 89.70(5) . 2 y
O10 Mn1 O9 90.30(5) . . y
O10 Mn1 O11 88.47(5) 2 . y
O10 Mn1 O11 91.53(5) . . y
O10 Mn1 O11 88.47(5) . 2 y
O10 Mn1 O11 91.53(5) 2 2 y
O10 Mn1 O10 180.0 . 2 y
C29 S1 C26 91.81(8) . . ?
O12 Mn3 O12 180.0 2_546 . y
O13 Mn3 O12 93.32(7) 2_546 2_546 y
O13 Mn3 O12 86.68(7) 2_546 . y
O13 Mn3 O12 93.32(7) . . y
O13 Mn3 O12 86.68(7) . 2_546 y
O13 Mn3 O13 180.0 . 2_546 y
O14 Mn3 O12 85.81(6) 2_546 . y
O14 Mn3 O12 94.20(6) 2_546 2_546 y
O14 Mn3 O12 85.80(6) . 2_546 y
O14 Mn3 O12 94.20(6) . . y
O14 Mn3 O13 91.59(5) 2_546 2_546 y
O14 Mn3 O13 88.41(5) . 2_546 y
O14 Mn3 O13 91.59(5) . . y
O14 Mn3 O13 88.41(5) 2_546 . y
O14 Mn3 O14 180.0 . 2_546 y
C28 C29 S1 111.32(12) . . ?
C28 C29 C30 127.58(14) . . ?
C30 C29 S1 121.04(12) . . ?
C22 C20 C19 121.51(16) . . ?
C21 C20 C19 121.12(16) . . ?
C21 C20 C22 117.37(16) . . ?
C27 C26 S1 111.35(12) . . ?
C27 C26 C25 126.58(15) . . ?
C25 C26 S1 121.90(13) . . ?
C15 N4 C14 119.40(14) . . ?
C15 N4 C16 120.52(15) . . ?
C16 N4 C14 120.06(15) . . ?
C29 C28 H28 123.6 . . ?
C29 C28 C27 112.82(15) . . ?
C27 C28 H28 123.6 . . ?
O5 C30 C29 115.99(15) . . ?
O6 C30 O5 126.23(15) . . ?
O6 C30 C29 117.77(14) . . ?
C23 N3 C24 116.78(17) . . ?
C17 C19 C20 121.36(15) . . ?
C17 C19 C18 117.25(15) . . ?
C18 C19 C20 121.39(15) . . ?
C20 C22 H22 120.5 . . ?
C24 C22 C20 119.08(19) . . ?
C24 C22 H22 120.5 . . ?
C26 C27 C28 112.71(16) . . ?
C26 C27 H27 123.6 . . ?
C28 C27 H27 123.6 . . ?
O7 C25 C26 116.15(16) . . ?
O8 C25 O7 125.44(16) . . ?
O8 C25 C26 118.36(16) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C23 119.15(18) . . ?
C23 C21 H21 120.4 . . ?
C19 C17 H17 119.7 . . ?
C15 C17 C19 120.62(16) . . ?
C15 C17 H17 119.7 . . ?
N3 C23 C21 123.7(2) . . ?
N3 C23 H23 118.1 . . ?
C21 C23 H23 118.1 . . ?
N4 C15 C17 120.55(16) . . ?
N4 C15 H15 119.7 . . ?
C17 C15 H15 119.7 . . ?
N4 C14 H14A 108.7 . . ?
N4 C14 H14B 108.7 . . ?
N4 C14 C13 114.28(14) . . ?
H14A C14 H14B 107.6 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
N4 C16 H16 119.6 . . ?
N4 C16 C18 120.86(16) . . ?
C18 C16 H16 119.6 . . ?
O3 C13 C14 112.68(15) . . ?
O4 C13 O3 127.10(16) . . ?
O4 C13 C14 120.19(14) . . ?
N3 C24 C22 123.90(19) . . ?
N3 C24 H24 118.1 . . ?
C22 C24 H24 118.1 . . ?
C19 C18 H18 119.9 . . ?
C16 C18 C19 120.17(17) . . ?
C16 C18 H18 119.9 . . ?
C12 N1 C11 116.64(17) . . ?
C8 C10 H10 120.3 . . ?
C12 C10 H10 120.3 . . ?
C12 C10 C8 119.44(18) . . ?
C3 N2 C2 121.27(16) . . ?
C4 N2 C2 119.03(16) . . ?
C4 N2 C3 119.70(16) . . ?
C10 C8 C7 121.32(16) . . ?
C10 C8 C9 117.07(17) . . ?
C9 C8 C7 121.60(16) . . ?
C6 C7 C8 121.31(16) . . ?
C6 C7 C5 116.53(17) . . ?
C5 C7 C8 122.13(16) . . ?
C8 C9 H9 120.5 . . ?
C11 C9 C8 118.94(18) . . ?
C11 C9 H9 120.5 . . ?
N1 C11 C9 124.22(19) . . ?
N1 C11 H11 117.9 . . ?
C9 C11 H11 117.9 . . ?
N1 C12 C10 123.68(19) . . ?
N1 C12 H12 118.2 . . ?
C10 C12 H12 118.2 . . ?
N2 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
N2 C2 C1 113.40(15) . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
O1 C1 O2 127.24(17) . . ?
O1 C1 C2 118.31(16) . . ?
O2 C1 C2 114.41(16) . . ?
C7 C6 H6 119.5 . . ?
C4 C6 C7 121.00(19) . . ?
C4 C6 H6 119.5 . . ?
N2 C3 H3 119.4 . . ?
N2 C3 C5 121.19(17) . . ?
C5 C3 H3 119.4 . . ?
C7 C5 H5 119.9 . . ?
C3 C5 C7 120.20(18) . . ?
C3 C5 H5 119.9 . . ?
N2 C4 C6 121.36(19) . . ?
N2 C4 H4 119.3 . . ?
C6 C4 H4 119.3 . . ?
Mn1 O9 H9A 113.4(14) . . ?
Mn1 O9 H9B 115.9(14) . . ?
H9A O9 H9B 105(2) . . ?
Mn1 O11 H11A 120.0(14) . . ?
Mn1 O11 H11B 120.9(14) . . ?
H11A O11 H11B 109(2) . . ?
Mn3 O12 H12A 118.2(16) . . ?
Mn3 O12 H12B 117.9(16) . . ?
H12A O12 H12B 104(2) . . ?
Mn3 O13 H13A 121.3(16) . . ?
Mn3 O13 H13B 122.3(16) . . ?
H13A O13 H13B 111(2) . . ?
Mn3 O14 H14C 116.8(14) . . ?
Mn3 O14 H14D 117.5(14) . . ?
H14C O14 H14D 104(2) . . ?
Mn1 O10 H10A 120.0(14) . . ?
Mn1 O10 H10B 119.0(13) . . ?
H10A O10 H10B 104(2) . . ?
H15A O15 H15B 104.5 . . ?
H16A O16 H16B 104.5 . . ?
H17A O17 H17B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A O3 0.843(15) 1.956(15) 2.7811(19) 166(2) 2_655 yes
O9 H9B O5 0.840(15) 1.985(15) 2.7988(18) 163(2) . yes
O11 H11A O6 0.825(14) 1.919(15) 2.7394(17) 172(2) 1_455 yes
O11 H11B O4 0.837(15) 2.036(15) 2.8565(18) 167(2) . yes
O12 H12A O15 0.849(15) 1.893(16) 2.730(2) 168(3) 2_546 yes
O12 H12B O2 0.848(16) 1.919(16) 2.765(2) 174(3) . yes
O13 H13A O2 0.846(16) 1.892(16) 2.732(2) 171(3) 2_646 yes
O13 H13B O8 0.832(15) 1.929(16) 2.7569(19) 173(3) . yes
O14 H14C O7 0.849(15) 1.821(15) 2.6680(19) 175(2) 2_546 yes
O14 H14D O1 0.855(15) 1.827(15) 2.6699(19) 168(2) 2_646 yes
O10 H10A O5 0.843(14) 1.775(14) 2.6113(17) 172(2) 1_455 yes
O10 H10B O3 0.858(14) 1.803(14) 2.6465(18) 168(2) 2 yes
O15 H15A O8 0.85 1.89 2.711(2) 162.9 1_455 yes
O15 H15B O7 0.85 1.94 2.764(2) 163.9 . yes
O16 H16A O4 0.85 2.00 2.786(2) 152.8 . yes
O16 H16B N1 0.85 2.06 2.899(2) 170.4 1_545 yes
O17 H17A O1 0.85 2.01 2.797(2) 154.4 1_545 yes
O17 H17B N3 0.85 2.02 2.849(2) 165.6 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C29 C28 C27 -0.5(2) . . . . ?
S1 C29 C30 O5 -162.90(14) . . . . ?
S1 C29 C30 O6 16.9(2) . . . . ?
S1 C26 C27 C28 -0.2(2) . . . . ?
S1 C26 C25 O7 176.04(14) . . . . ?
S1 C26 C25 O8 -1.6(2) . . . . ?
C29 S1 C26 C27 -0.08(15) . . . . ?
C29 S1 C26 C25 -175.57(15) . . . . ?
C29 C28 C27 C26 0.4(2) . . . . ?
C20 C19 C17 C15 177.61(16) . . . . ?
C20 C19 C18 C16 -178.43(18) . . . . ?
C20 C22 C24 N3 -0.8(3) . . . . ?
C20 C21 C23 N3 -1.3(3) . . . . ?
C26 S1 C29 C28 0.32(14) . . . . ?
C26 S1 C29 C30 -177.11(14) . . . . ?
N4 C14 C13 O3 177.97(16) . . . . ?
N4 C14 C13 O4 -3.7(2) . . . . ?
N4 C16 C18 C19 0.3(3) . . . . ?
C28 C29 C30 O5 20.1(3) . . . . ?
C28 C29 C30 O6 -160.05(18) . . . . ?
C30 C29 C28 C27 176.74(16) . . . . ?
C19 C20 C22 C24 -178.93(17) . . . . ?
C19 C20 C21 C23 179.92(17) . . . . ?
C19 C17 C15 N4 1.4(3) . . . . ?
C22 C20 C19 C17 -164.50(18) . . . . ?
C22 C20 C19 C18 15.1(3) . . . . ?
C22 C20 C21 C23 0.3(3) . . . . ?
C27 C26 C25 O7 1.3(3) . . . . ?
C27 C26 C25 O8 -176.37(19) . . . . ?
C25 C26 C27 C28 175.05(17) . . . . ?
C21 C20 C19 C17 15.9(3) . . . . ?
C21 C20 C19 C18 -164.50(18) . . . . ?
C21 C20 C22 C24 0.7(3) . . . . ?
C17 C19 C18 C16 1.2(3) . . . . ?
C23 N3 C24 C22 -0.2(3) . . . . ?
C15 N4 C14 C13 -82.0(2) . . . . ?
C15 N4 C16 C18 -1.0(3) . . . . ?
C14 N4 C15 C17 -178.22(16) . . . . ?
C14 N4 C16 C18 177.38(17) . . . . ?
C16 N4 C15 C17 0.2(3) . . . . ?
C16 N4 C14 C13 99.60(19) . . . . ?
C24 N3 C23 C21 1.2(3) . . . . ?
C18 C19 C17 C15 -2.0(3) . . . . ?
C10 C8 C7 C6 -17.7(3) . . . . ?
C10 C8 C7 C5 164.32(19) . . . . ?
C10 C8 C9 C11 -0.2(3) . . . . ?
N2 C2 C1 O1 4.2(3) . . . . ?
N2 C2 C1 O2 -178.10(17) . . . . ?
N2 C3 C5 C7 -1.0(3) . . . . ?
C8 C10 C12 N1 0.0(3) . . . . ?
C8 C7 C6 C4 -177.2(2) . . . . ?
C8 C7 C5 C3 177.88(18) . . . . ?
C8 C9 C11 N1 -0.1(3) . . . . ?
C7 C8 C9 C11 -179.43(18) . . . . ?
C7 C6 C4 N2 -0.4(4) . . . . ?
C9 C8 C7 C6 161.4(2) . . . . ?
C9 C8 C7 C5 -16.5(3) . . . . ?
C11 N1 C12 C10 -0.3(3) . . . . ?
C12 N1 C11 C9 0.4(3) . . . . ?
C12 C10 C8 C7 179.50(17) . . . . ?
C12 C10 C8 C9 0.3(3) . . . . ?
C2 N2 C3 C5 -177.93(18) . . . . ?
C2 N2 C4 C6 178.7(2) . . . . ?
C6 C7 C5 C3 -0.2(3) . . . . ?
C3 N2 C2 C1 -100.6(2) . . . . ?
C3 N2 C4 C6 -0.8(4) . . . . ?
C5 C7 C6 C4 0.9(3) . . . . ?
C4 N2 C2 C1 80.0(2) . . . . ?
C4 N2 C3 C5 1.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
