# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_wj_6_sq
_database_code_depnum_ccdc_archive 'CCDC 2283261'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;

_vrf_PLAT420_wj_6_sq             
;
PROBLEM: D-H Bond Without Acceptor  O15      --H15B 
    .     Please Check 
RESPONSE: The disordered solvent molecules have been
 removed with the SQUEEZE routine of PLATON. So it is
 difficult to determine the H-bond pairs.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 Mn2 N O15'
_chemical_formula_sum            'C28 H23 Mn2 N O15'
_chemical_formula_weight         723.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.1417(2)
_cell_length_b                   18.8610(3)
_cell_length_c                   16.4838(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.408(2)
_cell_angle_gamma                90
_cell_volume                     3039.74(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7577
_cell_measurement_temperature    212.99(10)
_cell_measurement_theta_max      75.7060
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   0.318
_shelx_estimated_absorpt_T_min   0.155
_exptl_absorpt_coefficient_mu    7.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19316
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.140
_diffrn_reflns_theta_min         3.637
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      212.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    105.00 130.00   1.00    0.90    --  105.98 110.00 -18.00   25
  2  ω     83.00 178.00   1.00    0.90    --  105.98  77.00  30.00   95
  3  ω     92.00 178.00   1.00    0.90    --  105.98  15.00   0.00   86
  4  ω     39.00  98.00   1.00    0.90    --  105.98 -94.00 -90.00   59
  5  ω     33.00 104.00   1.00    0.90    --  105.98-110.00-114.00   71
  6  ω     35.00 105.00   1.00    0.90    --  105.98 -77.00 -90.00   70
  7  ω     33.00  62.00   1.00    0.90    --  105.98 -61.00 150.00   29
  8  ω     76.00 103.00   1.00    0.90    --  105.98-125.00   0.00   27
  9  ω     36.00  72.00   1.00    0.90    --  105.98-125.00   0.00   36
 10  ω     42.00  68.00   1.00    0.20    --   48.46-110.00-114.00   26
 11  ω    -27.00  26.00   1.00    0.20    --  -48.46  19.00 -90.00   53
 12  ω    -48.00 -20.00   1.00    0.90    --  -91.75  45.00 120.00   28
 13  ω    -51.00 -21.00   1.00    0.90    --  -91.75  45.00 150.00   30
 14  ω    -71.00 -19.00   1.00    0.90    --  -91.75  61.00 150.00   52
 15  ω    -82.00 -32.00   1.00    0.90    --  -91.75 110.00 -18.00   50
 16  ω    -81.00  -5.00   1.00    0.20    --  -48.46 110.00 -18.00   76
 17  ω   -147.00-122.00   1.00    0.90    --  -91.75-110.00-114.00   25
 18  ω   -119.00 -73.00   1.00    0.20    --  -48.46-125.00 -30.00   46
 19  ω   -120.00 -73.00   1.00    0.20    --  -48.46-125.00  60.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1430892000
_diffrn_orient_matrix_UB_12      -0.0318816000
_diffrn_orient_matrix_UB_13      0.0374606000
_diffrn_orient_matrix_UB_21      0.0650516000
_diffrn_orient_matrix_UB_22      0.0731135000
_diffrn_orient_matrix_UB_23      -0.0052215000
_diffrn_orient_matrix_UB_31      -0.0105677000
_diffrn_orient_matrix_UB_32      0.0176467000
_diffrn_orient_matrix_UB_33      0.0893006000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5215
_reflns_number_total             5971
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5971
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.064
_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)+(0.0498P)²+3.5104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C27-C26A = C26A-C25A = C25A-C24 = C25-C24 = C26-C25 = C27-C26
 1.48 with sigma of 0.01
3. Rigid bond restraints
 C24, N1, C27, C28, C25, C26, C26A, C25A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C24 \\sim N1 \\sim C27 \\sim C28 \\sim C25 \\sim C26 \\sim C26A \\sim C25A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(H27C)=Sof(H27D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C25A)=Sof(H25C)=
 Sof(H25D)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 FVAR(1)
6.a Riding coordinates:
 O11(H11)
6.b Rotating group:
 O14(H14A,H14B), O15(H15A,H15B)
6.c Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27(H27C,H27D), C25(H25A,H25B), C26(H26A,H26B), C26A(H26C,
 H26D), C25A(H25C,H25D)
6.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C17(H17), C3(H3), C9(H9), C5(H5), C13(H13), C7(H7), C20(H20),
 C21(H21)
6.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_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
Mn2 Mn 0.66617(4) 0.91971(3) 0.55297(3) 0.02028(12) Uani 1 1 d . . . . .
Mn1 Mn 0.31488(4) 0.89076(2) 0.39147(3) 0.01913(12) Uani 1 1 d . . . . .
O5 O 0.4855(2) 0.44996(12) 0.88302(12) 0.0251(4) Uani 1 1 d . . . . .
O6 O 0.74569(19) 0.47024(11) 1.02549(12) 0.0215(4) Uani 1 1 d . . . . .
O4 O 0.51990(19) 0.56105(11) 0.93044(12) 0.0233(4) Uani 1 1 d . . . . .
O10 O 0.2002(2) 0.42456(12) 0.81698(12) 0.0284(5) Uani 1 1 d . . . . .
O14 O 0.1061(2) 0.84460(12) 0.35910(13) 0.0291(5) Uani 1 1 d . . . . .
H14A H 0.060980 0.861869 0.391993 0.044 Uiso 1 1 d R U . . .
H14B H 0.111321 0.799927 0.370189 0.044 Uiso 1 1 d R U . . .
O9 O 0.2479(2) 0.53488(12) 0.78763(12) 0.0297(5) Uani 1 1 d . . . . .
O8 O 0.2622(3) 0.54996(13) 0.49438(13) 0.0375(6) Uani 1 1 d . . . . .
O1 O 0.3751(2) 0.80817(13) 0.48002(16) 0.0397(6) Uani 1 1 d . . . . .
O15 O 0.8311(2) 0.87039(14) 0.51550(16) 0.0373(6) Uani 1 1 d . . . . .
H15A H 0.899504 0.899326 0.523873 0.056 Uiso 1 1 d R U . . .
H15B H 0.807554 0.863752 0.461586 0.056 Uiso 1 1 d R U . . .
O2 O 0.5937(2) 0.81526(12) 0.55583(16) 0.0358(5) Uani 1 1 d . . . . .
O3 O 0.7318(2) 0.57426(14) 0.65692(14) 0.0385(6) Uani 1 1 d . . . . .
O7 O 0.9278(2) 0.41520(15) 1.00612(14) 0.0387(6) Uani 1 1 d . . . . .
O12 O -0.0425(3) 0.29795(15) 0.61229(16) 0.0490(7) Uani 1 1 d . . . . .
O13 O 0.3752(3) 0.82943(15) 0.29635(18) 0.0528(7) Uani 1 1 d . . . . .
O11 O 0.0554(4) 0.32878(17) 0.74132(17) 0.0621(9) Uani 1 1 d . . . . .
H11 H 0.128049 0.340910 0.785082 0.093 Uiso 1 1 d R U . . .
C14 C 0.5504(3) 0.50604(16) 0.89335(16) 0.0204(6) Uani 1 1 d . . . . .
C10 C 0.6687(3) 0.51212(16) 0.85463(17) 0.0215(6) Uani 1 1 d . . . . .
C22 C 0.2097(3) 0.47385(17) 0.76570(18) 0.0243(6) Uani 1 1 d . . . . .
C4 C 0.6070(3) 0.60294(18) 0.61265(19) 0.0290(7) Uani 1 1 d . . . . .
C11 C 0.7962(3) 0.48420(17) 0.89332(18) 0.0239(6) Uani 1 1 d . . . . .
C15 C 0.8273(3) 0.45391(17) 0.98025(17) 0.0233(6) Uani 1 1 d . . . . .
C12 C 0.8970(3) 0.48488(18) 0.84972(19) 0.0285(7) Uani 1 1 d . . . . .
H12 H 0.983299 0.465053 0.874599 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3758(3) 0.59134(17) 0.53294(18) 0.0280(7) Uani 1 1 d . . . . .
C17 C 0.2310(3) 0.50754(17) 0.62732(19) 0.0274(6) Uani 1 1 d . . . . .
H17 H 0.281332 0.545990 0.656144 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6040(3) 0.67475(18) 0.59631(19) 0.0295(7) Uani 1 1 d . . . . .
H3 H 0.681621 0.702968 0.618485 0.035 Uiso 1 1 calc R U . . .
C2 C 0.4846(3) 0.70475(17) 0.54657(19) 0.0282(6) Uani 1 1 d . . . . .
C9 C 0.6419(3) 0.54312(17) 0.77553(18) 0.0249(6) Uani 1 1 d . . . . .
H9 H 0.555804 0.563008 0.750336 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7448(3) 0.54418(18) 0.73440(19) 0.0276(6) Uani 1 1 d . . . . .
C5 C 0.4946(4) 0.55999(18) 0.58033(19) 0.0311(7) Uani 1 1 d . . . . .
H5 H 0.498958 0.510872 0.590327 0.037 Uiso 1 1 calc R U . . .
C13 C 0.8709(3) 0.51447(19) 0.77032(19) 0.0307(7) Uani 1 1 d . . . . .
H13 H 0.938721 0.514316 0.741012 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0985(3) 0.40051(18) 0.6280(2) 0.0311(7) Uani 1 1 d . . . . .
C18 C 0.1756(3) 0.45801(16) 0.67207(18) 0.0239(6) Uani 1 1 d . . . . .
C16 C 0.2131(3) 0.50119(18) 0.54145(19) 0.0296(7) Uani 1 1 d . . . . .
C7 C 0.3687(3) 0.66323(18) 0.51539(19) 0.0299(7) Uani 1 1 d . . . . .
H7 H 0.287125 0.683643 0.482987 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0319(4) 0.3392(2) 0.6615(2) 0.0376(8) Uani 1 1 d . . . . .
C1 C 0.4841(3) 0.78272(18) 0.52590(19) 0.0295(7) Uani 1 1 d . . . . .
C20 C 0.0793(4) 0.3980(2) 0.5407(2) 0.0403(9) Uani 1 1 d . . . . .
H20 H 0.025374 0.361316 0.510232 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1353(4) 0.4464(2) 0.4976(2) 0.0391(8) Uani 1 1 d . . . . .
H21 H 0.120953 0.442502 0.439056 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4081(5) 0.7681(2) 0.2907(3) 0.0575(11) Uani 1 1 d D U . . .
N1 N 0.5235(5) 0.7360(3) 0.3130(3) 0.0815(12) Uani 1 1 d . U . . .
C27 C 0.5207(6) 0.6612(3) 0.2935(5) 0.0933(17) Uani 1 1 d D U . . .
H27A H 0.580433 0.634480 0.339845 0.112 Uiso 0.680(16) 1 calc R U P A 1
H27B H 0.549723 0.652832 0.242131 0.112 Uiso 0.680(16) 1 calc R U P A 1
H27C H 0.524025 0.631566 0.342774 0.112 Uiso 0.320(16) 1 calc R U P A 2
H27D H 0.594198 0.647584 0.268220 0.112 Uiso 0.320(16) 1 calc R U P A 2
C28 C 0.6434(8) 0.7722(4) 0.3489(5) 0.103(2) Uani 1 1 d . U . . .
H28A H 0.704929 0.768079 0.313060 0.154 Uiso 1 1 calc R U . . .
H28B H 0.686467 0.752178 0.403760 0.154 Uiso 1 1 calc R U . . .
H28C H 0.622867 0.821832 0.355163 0.154 Uiso 1 1 calc R U . . .
C25 C 0.3021(10) 0.7094(5) 0.2607(8) 0.090(3) Uani 0.680(16) 1 d D U P A 1
H25A H 0.228826 0.713577 0.289005 0.108 Uiso 0.680(16) 1 calc R U P A 1
H25B H 0.261630 0.713265 0.199889 0.108 Uiso 0.680(16) 1 calc R U P A 1
C26 C 0.3725(9) 0.6404(5) 0.2811(10) 0.096(3) Uani 0.680(16) 1 d D U P A 1
H26A H 0.342509 0.606531 0.234760 0.115 Uiso 0.680(16) 1 calc R U P A 1
H26B H 0.357194 0.619941 0.332508 0.115 Uiso 0.680(16) 1 calc R U P A 1
C26A C 0.3813(17) 0.6596(12) 0.2303(17) 0.096(3) Uani 0.320(16) 1 d D U P A 2
H26C H 0.393445 0.651335 0.174016 0.116 Uiso 0.320(16) 1 calc R U P A 2
H26D H 0.328683 0.619786 0.243712 0.116 Uiso 0.320(16) 1 calc R U P A 2
C25A C 0.3025(19) 0.7256(10) 0.2290(16) 0.093(3) Uani 0.320(16) 1 d D U P A 2
H25C H 0.220323 0.717921 0.248432 0.112 Uiso 0.320(16) 1 calc R U P A 2
H25D H 0.277209 0.747529 0.173108 0.112 Uiso 0.320(16) 1 calc R U P A 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
Mn2 O5 2.160(2) 2_656 ?
Mn2 O6 2.315(2) 4_575 ?
Mn2 O4 2.195(2) 4_575 ?
Mn2 O10 2.213(2) 2_656 ?
Mn2 O15 2.143(2) . ?
Mn2 O2 2.108(2) . ?
Mn1 O6 2.224(2) 2_656 ?
Mn1 O4 2.203(2) 4_575 ?
Mn1 O14 2.220(2) . ?
Mn1 O9 2.177(2) 4_575 ?
Mn1 O1 2.111(2) . ?
Mn1 O13 2.163(3) . ?
O5 C14 1.233(4) . ?
O6 C15 1.290(3) . ?
O4 C14 1.283(4) . ?
O10 C22 1.277(4) . ?
O14 H14A 0.8607 . ?
O14 H14B 0.8608 . ?
O9 C22 1.238(4) . ?
O8 C6 1.397(4) . ?
O8 C16 1.379(4) . ?
O1 C1 1.257(4) . ?
O15 H15A 0.8647 . ?
O15 H15B 0.8658 . ?
O2 C1 1.251(4) . ?
O3 C4 1.392(4) . ?
O3 C8 1.371(4) . ?
O7 C15 1.234(4) . ?
O12 C23 1.228(4) . ?
O13 C24 1.213(5) . ?
O11 H11 0.9127 . ?
O11 C23 1.289(4) . ?
C14 C10 1.506(4) . ?
C10 C11 1.384(4) . ?
C10 C9 1.388(4) . ?
C22 C18 1.519(4) . ?
C4 C3 1.380(5) . ?
C4 C5 1.384(5) . ?
C11 C15 1.496(4) . ?
C11 C12 1.397(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.382(4) . ?
C6 C5 1.382(5) . ?
C6 C7 1.384(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.397(4) . ?
C17 C16 1.384(4) . ?
C3 H3 0.9400 . ?
C3 C2 1.390(4) . ?
C2 C7 1.392(5) . ?
C2 C1 1.509(4) . ?
C9 H9 0.9400 . ?
C9 C8 1.387(4) . ?
C8 C13 1.377(4) . ?
C5 H5 0.9400 . ?
C13 H13 0.9400 . ?
C19 C18 1.419(4) . ?
C19 C23 1.515(5) . ?
C19 C20 1.401(5) . ?
C16 C21 1.382(5) . ?
C7 H7 0.9400 . ?
C20 H20 0.9400 . ?
C20 C21 1.370(5) . ?
C21 H21 0.9400 . ?
C24 N1 1.282(7) . ?
C24 C25 1.532(8) . ?
C24 C25A 1.499(10) . ?
N1 C27 1.444(7) . ?
N1 C28 1.384(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 C26 1.514(8) . ?
C27 C26A 1.517(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 C26 1.479(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A C25A 1.477(10) . ?
C25A H25C 0.9800 . ?
C25A H25D 0.9800 . ?

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
O5 Mn2 O6 100.90(8) 2_656 4_575 ?
O5 Mn2 O4 90.63(8) 2_656 4_575 ?
O5 Mn2 O10 81.27(8) 2_656 2_656 ?
O4 Mn2 O6 81.79(7) 4_575 4_575 ?
O4 Mn2 O10 167.07(8) 4_575 2_656 ?
O10 Mn2 O6 89.83(8) 2_656 4_575 ?
O15 Mn2 O5 165.20(9) . 2_656 ?
O15 Mn2 O6 89.63(8) . 4_575 ?
O15 Mn2 O4 101.23(9) . 4_575 ?
O15 Mn2 O10 88.46(9) . 2_656 ?
O2 Mn2 O5 86.45(9) . 2_656 ?
O2 Mn2 O6 169.82(9) . 4_575 ?
O2 Mn2 O4 91.18(9) . 4_575 ?
O2 Mn2 O10 98.31(9) . 2_656 ?
O2 Mn2 O15 84.51(10) . . ?
O4 Mn1 O6 86.33(7) 4_575 2_656 ?
O4 Mn1 O14 176.65(8) 4_575 . ?
O14 Mn1 O6 90.60(8) . 2_656 ?
O9 Mn1 O6 88.29(8) 4_575 2_656 ?
O9 Mn1 O4 92.11(8) 4_575 4_575 ?
O9 Mn1 O14 89.15(8) 4_575 . ?
O1 Mn1 O6 98.53(9) . 2_656 ?
O1 Mn1 O4 91.46(9) . 4_575 ?
O1 Mn1 O14 87.65(9) . . ?
O1 Mn1 O9 172.49(10) . 4_575 ?
O1 Mn1 O13 91.20(11) . . ?
O13 Mn1 O6 169.77(10) . 2_656 ?
O13 Mn1 O4 90.30(10) . 4_575 ?
O13 Mn1 O14 92.95(11) . . ?
O13 Mn1 O9 82.18(10) . 4_575 ?
C14 O5 Mn2 125.59(18) . 2_646 ?
Mn1 O6 Mn2 108.45(8) 2_646 4_576 ?
C15 O6 Mn2 129.62(19) . 4_576 ?
C15 O6 Mn1 121.30(19) . 2_646 ?
Mn2 O4 Mn1 123.70(9) 4_576 4_576 ?
C14 O4 Mn2 112.49(17) . 4_576 ?
C14 O4 Mn1 121.53(17) . 4_576 ?
C22 O10 Mn2 122.46(19) . 2_646 ?
Mn1 O14 H14A 109.4 . . ?
Mn1 O14 H14B 109.4 . . ?
H14A O14 H14B 104.5 . . ?
C22 O9 Mn1 146.8(2) . 4_576 ?
C16 O8 C6 119.6(2) . . ?
C1 O1 Mn1 138.1(2) . . ?
Mn2 O15 H15A 109.6 . . ?
Mn2 O15 H15B 109.6 . . ?
H15A O15 H15B 104.2 . . ?
C1 O2 Mn2 136.8(2) . . ?
C8 O3 C4 119.9(2) . . ?
C24 O13 Mn1 134.5(3) . . ?
C23 O11 H11 131.3 . . ?
O5 C14 O4 124.9(3) . . ?
O5 C14 C10 117.6(3) . . ?
O4 C14 C10 117.4(3) . . ?
C11 C10 C14 121.8(2) . . ?
C11 C10 C9 121.2(3) . . ?
C9 C10 C14 116.8(2) . . ?
O10 C22 C18 119.5(3) . . ?
O9 C22 O10 123.8(3) . . ?
O9 C22 C18 116.7(3) . . ?
C3 C4 O3 117.0(3) . . ?
C3 C4 C5 121.8(3) . . ?
C5 C4 O3 121.0(3) . . ?
C10 C11 C15 121.3(3) . . ?
C10 C11 C12 118.7(3) . . ?
C12 C11 C15 119.9(3) . . ?
O6 C15 C11 117.2(2) . . ?
O7 C15 O6 122.6(3) . . ?
O7 C15 C11 120.1(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C5 C6 O8 120.5(3) . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 O8 117.5(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(3) . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C3 C2 C7 120.4(3) . . ?
C3 C2 C1 118.7(3) . . ?
C7 C2 C1 120.9(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 H9 120.7 . . ?
O3 C8 C9 124.2(3) . . ?
O3 C8 C13 114.7(3) . . ?
C13 C8 C9 121.1(3) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 H5 120.9 . . ?
C12 C13 H13 120.2 . . ?
C8 C13 C12 119.6(3) . . ?
C8 C13 H13 120.2 . . ?
C18 C19 C23 129.4(3) . . ?
C20 C19 C18 117.3(3) . . ?
C20 C19 C23 113.3(3) . . ?
C17 C18 C22 113.0(3) . . ?
C17 C18 C19 119.0(3) . . ?
C19 C18 C22 128.0(3) . . ?
O8 C16 C17 123.3(3) . . ?
O8 C16 C21 116.5(3) . . ?
C21 C16 C17 120.1(3) . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
O12 C23 O11 119.4(3) . . ?
O12 C23 C19 119.9(3) . . ?
O11 C23 C19 120.6(3) . . ?
O1 C1 C2 117.2(3) . . ?
O2 C1 O1 126.7(3) . . ?
O2 C1 C2 116.1(3) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 C19 123.1(3) . . ?
C21 C20 H20 118.4 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
O13 C24 N1 132.7(5) . . ?
O13 C24 C25 122.0(5) . . ?
O13 C24 C25A 113.6(8) . . ?
N1 C24 C25 105.0(5) . . ?
N1 C24 C25A 111.9(8) . . ?
C24 N1 C27 115.8(5) . . ?
C24 N1 C28 121.3(5) . . ?
C28 N1 C27 122.8(6) . . ?
N1 C27 H27A 110.9 . . ?
N1 C27 H27B 110.9 . . ?
N1 C27 H27C 112.2 . . ?
N1 C27 H27D 112.2 . . ?
N1 C27 C26 104.1(5) . . ?
N1 C27 C26A 97.6(9) . . ?
H27A C27 H27B 109.0 . . ?
H27C C27 H27D 109.8 . . ?
C26 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C26A C27 H27C 112.2 . . ?
C26A C27 H27D 112.2 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 C24 108.0(7) . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
C27 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
C25 C26 C27 101.8(7) . . ?
C25 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
H26A C26 H26B 109.3 . . ?
C27 C26A H26C 108.9 . . ?
C27 C26A H26D 108.9 . . ?
H26C C26A H26D 107.7 . . ?
C25A C26A C27 113.2(13) . . ?
C25A C26A H26C 108.9 . . ?
C25A C26A H26D 108.9 . . ?
C24 C25A H25C 112.0 . . ?
C24 C25A H25D 112.0 . . ?
C26A C25A C24 98.9(12) . . ?
C26A C25A H25C 112.0 . . ?
C26A C25A H25D 112.0 . . ?
H25C C25A H25D 109.7 . . ?

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
Mn2 O5 C14 O4 -14.8(4) 2_646 . . . ?
Mn2 O5 C14 C10 169.49(18) 2_646 . . . ?
Mn2 O6 C15 O7 130.1(3) 4_576 . . . ?
Mn2 O6 C15 C11 -49.7(4) 4_576 . . . ?
Mn2 O4 C14 O5 109.7(3) 4_576 . . . ?
Mn2 O4 C14 C10 -74.6(3) 4_576 . . . ?
Mn2 O10 C22 O9 -30.0(4) 2_646 . . . ?
Mn2 O10 C22 C18 148.7(2) 2_646 . . . ?
Mn2 O2 C1 O1 0.3(6) . . . . ?
Mn2 O2 C1 C2 179.5(2) . . . . ?
Mn1 O6 C15 O7 -39.6(4) 2_646 . . . ?
Mn1 O6 C15 C11 140.5(2) 2_646 . . . ?
Mn1 O4 C14 O5 -53.8(3) 4_576 . . . ?
Mn1 O4 C14 C10 122.0(2) 4_576 . . . ?
Mn1 O9 C22 O10 -1.6(6) 4_576 . . . ?
Mn1 O9 C22 C18 179.7(3) 4_576 . . . ?
Mn1 O1 C1 O2 28.6(6) . . . . ?
Mn1 O1 C1 C2 -150.6(3) . . . . ?
Mn1 O13 C24 N1 -88.1(7) . . . . ?
Mn1 O13 C24 C25 84.3(8) . . . . ?
Mn1 O13 C24 C25A 108.7(15) . . . . ?
O5 C14 C10 C11 -81.7(4) . . . . ?
O5 C14 C10 C9 94.2(3) . . . . ?
O4 C14 C10 C11 102.2(3) . . . . ?
O4 C14 C10 C9 -81.8(3) . . . . ?
O10 C22 C18 C17 -160.5(3) . . . . ?
O10 C22 C18 C19 18.8(5) . . . . ?
O9 C22 C18 C17 18.3(4) . . . . ?
O9 C22 C18 C19 -162.4(3) . . . . ?
O8 C6 C5 C4 175.9(3) . . . . ?
O8 C6 C7 C2 -174.2(3) . . . . ?
O8 C16 C21 C20 -177.4(4) . . . . ?
O3 C4 C3 C2 174.9(3) . . . . ?
O3 C4 C5 C6 -176.4(3) . . . . ?
O3 C8 C13 C12 177.7(3) . . . . ?
O13 C24 N1 C27 -178.9(6) . . . . ?
O13 C24 N1 C28 -2.4(10) . . . . ?
O13 C24 C25 C26 -166.1(7) . . . . ?
O13 C24 C25A C26A 173.1(15) . . . . ?
C14 C10 C11 C15 -7.2(5) . . . . ?
C14 C10 C11 C12 173.1(3) . . . . ?
C14 C10 C9 C8 -174.4(3) . . . . ?
C10 C11 C15 O6 -16.9(4) . . . . ?
C10 C11 C15 O7 163.3(3) . . . . ?
C10 C11 C12 C13 1.6(5) . . . . ?
C10 C9 C8 O3 -178.8(3) . . . . ?
C10 C9 C8 C13 0.8(5) . . . . ?
C4 O3 C8 C9 -3.5(5) . . . . ?
C4 O3 C8 C13 176.9(3) . . . . ?
C4 C3 C2 C7 1.5(5) . . . . ?
C4 C3 C2 C1 -177.4(3) . . . . ?
C11 C10 C9 C8 1.6(5) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C15 C11 C12 C13 -178.2(3) . . . . ?
C12 C11 C15 O6 162.9(3) . . . . ?
C12 C11 C15 O7 -17.0(5) . . . . ?
C6 O8 C16 C17 26.0(5) . . . . ?
C6 O8 C16 C21 -158.3(3) . . . . ?
C17 C16 C21 C20 -1.6(6) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
C3 C2 C7 C6 -1.7(5) . . . . ?
C3 C2 C1 O1 179.2(3) . . . . ?
C3 C2 C1 O2 -0.1(4) . . . . ?
C9 C10 C11 C15 177.0(3) . . . . ?
C9 C10 C11 C12 -2.7(5) . . . . ?
C9 C8 C13 C12 -1.9(5) . . . . ?
C8 O3 C4 C3 117.2(3) . . . . ?
C8 O3 C4 C5 -68.3(4) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C5 C6 C7 C2 -0.1(5) . . . . ?
C19 C20 C21 C16 -0.9(6) . . . . ?
C18 C17 C16 O8 177.9(3) . . . . ?
C18 C17 C16 C21 2.3(5) . . . . ?
C18 C19 C23 O12 172.9(4) . . . . ?
C18 C19 C23 O11 -8.9(6) . . . . ?
C18 C19 C20 C21 2.5(6) . . . . ?
C16 O8 C6 C5 51.8(4) . . . . ?
C16 O8 C6 C7 -134.1(3) . . . . ?
C16 C17 C18 C22 178.7(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C7 C6 C5 C4 2.0(5) . . . . ?
C7 C2 C1 O1 0.3(5) . . . . ?
C7 C2 C1 O2 -179.0(3) . . . . ?
C23 C19 C18 C22 -1.3(6) . . . . ?
C23 C19 C18 C17 178.0(3) . . . . ?
C23 C19 C20 C21 -177.2(4) . . . . ?
C1 C2 C7 C6 177.2(3) . . . . ?
C20 C19 C18 C22 179.1(3) . . . . ?
C20 C19 C18 C17 -1.7(5) . . . . ?
C20 C19 C23 O12 -7.5(5) . . . . ?
C20 C19 C23 O11 170.7(4) . . . . ?
C24 N1 C27 C26 -20.1(10) . . . . ?
C24 N1 C27 C26A 16.1(15) . . . . ?
C24 C25 C26 C27 -19.0(11) . . . . ?
N1 C24 C25 C26 8.1(10) . . . . ?
N1 C24 C25A C26A 6(2) . . . . ?
N1 C27 C26 C25 22.4(10) . . . . ?
N1 C27 C26A C25A -11(2) . . . . ?
C27 C26A C25A C24 4(3) . . . . ?
C28 N1 C27 C26 163.5(9) . . . . ?
C28 N1 C27 C26A -160.3(15) . . . . ?
C25 C24 N1 C27 7.8(9) . . . . ?
C25 C24 N1 C28 -175.8(8) . . . . ?
C25A C24 N1 C27 -15.5(16) . . . . ?
C25A C24 N1 C28 161.0(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.013 0.203 0.876 64.3 18.1 ?
2 -0.013 0.297 0.376 64.3 18.0 ?
3 0.013 0.703 0.624 64.3 18.2 ?
4 0.013 0.797 0.124 64.3 18.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.256
_oxdiff_exptl_absorpt_empirical_full_min 0.868
####################################################################### 
# 
# 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_wj_1
_database_code_depnum_ccdc_archive 'CCDC 2283263'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 Mn O14'
_chemical_formula_sum            'C23 H16 Mn O14'
_chemical_formula_weight         571.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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'
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/c 1'
_space_group_name_Hall           '-P 2yc'
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                   19.1708(8)
_cell_length_b                   6.2123(3)
_cell_length_c                   9.5258(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.172(4)
_cell_angle_gamma                90
_cell_volume                     1108.97(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5176
_cell_measurement_temperature    213.00(10)
_cell_measurement_theta_max      29.5990
_cell_measurement_theta_min      3.2620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11811
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.250
_diffrn_reflns_theta_min         3.261
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      213.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  26.00   1.00   12.00    --   -4.50  48.00-171.00   25
  2  ω    -58.00 -33.00   1.00   12.00    --   -4.50 -48.00  40.00   25
  3  ω     -2.00  55.00   1.00   12.00    --    5.51  48.00-171.00   57
  4  ω    -66.00  10.00   1.00   12.00    --    5.51 -48.00  40.00   76
  5  ω    -22.00  29.00   1.00   12.00    --   -4.50 -99.00-180.00   51
  6  ω    -16.00  29.00   1.00   12.00    --   -4.50 -99.00 120.00   45
  7  ω    -23.00  12.00   1.00   12.00    --   -4.50 -99.00  30.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296261000
_diffrn_orient_matrix_UB_12      0.0285091000
_diffrn_orient_matrix_UB_13      0.0550079000
_diffrn_orient_matrix_UB_21      0.0227463000
_diffrn_orient_matrix_UB_22      -0.0617927000
_diffrn_orient_matrix_UB_23      -0.0341564000
_diffrn_orient_matrix_UB_31      0.0061079000
_diffrn_orient_matrix_UB_32      0.0916891000
_diffrn_orient_matrix_UB_33      -0.0401212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2234
_reflns_number_total             2732
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.097
_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)+(0.0484P)²+0.6729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O6-C15
 1.25 with sigma of 0.01
 O7-C15
 1.37 with sigma of 0.01
 O5-C9 \\sim O5-C5 \\sim O8-C13 \\sim O8-C6_$1
 with sigma of 0.01
3. Restrained planarity
 O6, C15, O7, C11
 with sigma of 0.01
 C10, C11, C12, C13, C14, C9, C15, O5, O8
 with sigma of 0.01
4. Rigid bond restraints
 O5, C9, C10, C11, C12, C13, C14, O8, C15, O7, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O5 \\sim C9 \\sim C14 \\sim C13 \\sim C12 \\sim C11 \\sim C10 \\sim O8 \\sim O7
\\sim C15 \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C12) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O6)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Fixed Sof: H6(0.5) H5(0.5) O8(0.5) O5(0.5) O6(0.5) O7(0.5) H7A(0.5) C9(0.5)
 C14(0.5) H14(0.5) C13(0.5) C12(0.5) H12(0.5) C11(0.5) C10(0.5) H10(0.5)
 C15(0.5)
7.a Riding coordinates:
 O9(H9A,H9B)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4A), C5(H5), C14(H14), C12(H12), C10(H10)
7.c Fitted hexagon refined as free rotating group:
 C9(C14,C13,C12,C11,C10)
7.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O7(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.500000 0.500000 0.01635(13) Uani 1 2 d S . P . .
O2 O 0.09398(7) 0.6306(2) 0.14291(13) 0.0213(3) Uani 1 1 d . . . . .
O9 O 0.02545(8) 0.8216(2) 0.59453(16) 0.0281(3) Uani 1 1 d . . . . .
H9A H -0.013480 0.888703 0.597475 0.042 Uiso 1 1 d R U . . .
H9B H 0.073690 0.855163 0.602805 0.042 Uiso 1 1 d R U . . .
O1 O 0.07056(7) 0.5433(3) 0.35424(16) 0.0292(3) Uani 1 1 d . . . . .
O3 O 0.10905(8) 1.0212(2) 0.36657(17) 0.0296(3) Uani 1 1 d . . . . .
O4 O 0.18347(8) 1.0956(3) 0.57398(17) 0.0385(4) Uani 1 1 d . . . . .
H4 H 0.153223 1.189158 0.579203 0.058 Uiso 1 1 calc R U . . .
C1 C 0.11088(9) 0.6050(3) 0.27821(19) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.18869(9) 0.6346(3) 0.34822(19) 0.0171(4) Uani 1 1 d . . . . .
C3 C 0.21240(9) 0.8057(3) 0.4408(2) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.23617(10) 0.4770(3) 0.3257(2) 0.0238(4) Uani 1 1 d . . . . .
H7 H 0.220521 0.362822 0.262046 0.029 Uiso 1 1 calc R U . . .
C8 C 0.16287(10) 0.9845(3) 0.4564(2) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.30717(11) 0.4884(4) 0.3977(3) 0.0289(5) Uani 1 1 d . . . . .
H6 H 0.339704 0.383321 0.380802 0.035 Uiso 0.5 1 calc R U P A -2
C4 C 0.28342(10) 0.8126(3) 0.5147(2) 0.0237(4) Uani 1 1 d . . . . .
H4A H 0.299436 0.926086 0.578710 0.028 Uiso 1 1 calc R U . . .
C5 C 0.33022(10) 0.6523(4) 0.4936(2) 0.0268(4) Uani 1 1 d D . . . .
H5 H 0.377826 0.655279 0.544857 0.032 Uiso 0.5 1 calc R U P B -2
O8 O 0.64748(13) 0.6519(4) 0.6471(3) 0.0254(6) Uani 0.5 1 d D U P C -1
O5 O 0.39783(13) 0.6393(5) 0.5867(3) 0.0297(7) Uani 0.5 1 d D U P C -1
O6 O 0.44368(17) 0.9119(6) 0.1075(3) 0.0388(8) Uani 0.5 1 d D U P C -1
O7 O 0.56199(17) 0.9525(6) 0.1546(4) 0.0399(8) Uani 0.5 1 d D U P C -1
H7A H 0.553110 1.001252 0.071633 0.060 Uiso 0.5 1 calc R U P C -1
C9 C 0.45404(9) 0.6816(4) 0.5242(2) 0.0206(7) Uani 0.5 1 d DG U P C -1
C14 C 0.52098(11) 0.6427(3) 0.61006(19) 0.0205(7) Uani 0.5 1 d G U P C -1
H14 H 0.524942 0.588552 0.703546 0.025 Uiso 0.5 1 calc R U P C -1
C13 C 0.58207(8) 0.6840(4) 0.5577(2) 0.0206(7) Uani 0.5 1 d DG U P C -1
C12 C 0.57621(10) 0.7641(4) 0.4195(2) 0.0217(7) Uani 0.5 1 d G U P C -1
H12 H 0.617527 0.792031 0.384084 0.026 Uiso 0.5 1 calc R U P C -1
C11 C 0.50927(12) 0.8030(4) 0.3336(2) 0.0211(8) Uani 0.5 1 d G U P C -1
C10 C 0.44818(9) 0.7618(4) 0.3859(2) 0.0222(7) Uani 0.5 1 d G U P C -1
H10 H 0.402907 0.788056 0.327844 0.027 Uiso 0.5 1 calc R U P C -1
C15 C 0.5031(2) 0.8935(5) 0.1896(5) 0.0237(9) Uani 0.5 1 d D U P C -1


_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 O2 2.1733(12) 4_566 ?
Mn1 O2 2.1733(12) 2 ?
Mn1 O9 2.2034(14) . ?
Mn1 O9 2.2034(14) 3_566 ?
Mn1 O1 2.1498(14) 3_566 ?
Mn1 O1 2.1499(14) . ?
O2 C1 1.271(2) . ?
O9 H9A 0.8605 . ?
O9 H9B 0.9350 . ?
O1 C1 1.227(2) . ?
O3 C8 1.215(2) . ?
O4 H4 0.8300 . ?
O4 C8 1.304(2) . ?
C1 C2 1.511(2) . ?
C2 C3 1.395(3) . ?
C2 C7 1.384(3) . ?
C3 C8 1.489(3) . ?
C3 C4 1.395(3) . ?
C7 H7 0.9400 . ?
C7 C6 1.391(3) . ?
C6 H6 0.9400 . ?
C6 C5 1.377(3) . ?
C4 H4A 0.9400 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9400 . ?
C5 O5 1.410(3) . ?
O8 C13 1.374(3) . ?
O5 C9 1.362(3) . ?
O6 C15 1.244(5) . ?
O7 H7A 0.8300 . ?
O7 C15 1.295(5) . ?
C9 C14 1.3900 . ?
C9 C10 1.3900 . ?
C14 H14 0.9400 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C12 H12 0.9400 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C11 C15 1.464(5) . ?
C10 H10 0.9400 . ?

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
O2 Mn1 O2 180.0 4_566 2 ?
O2 Mn1 O9 89.98(5) 4_566 . ?
O2 Mn1 O9 90.02(5) 2 . ?
O2 Mn1 O9 89.98(5) 2 3_566 ?
O2 Mn1 O9 90.02(5) 4_566 3_566 ?
O9 Mn1 O9 180.0 3_566 . ?
O1 Mn1 O2 95.75(5) . 2 ?
O1 Mn1 O2 84.25(5) 3_566 2 ?
O1 Mn1 O2 84.25(5) . 4_566 ?
O1 Mn1 O2 95.75(5) 3_566 4_566 ?
O1 Mn1 O9 92.02(6) 3_566 3_566 ?
O1 Mn1 O9 92.02(6) . . ?
O1 Mn1 O9 87.97(6) 3_566 . ?
O1 Mn1 O9 87.98(6) . 3_566 ?
O1 Mn1 O1 180.0 3_566 . ?
C1 O2 Mn1 126.08(11) . 2 ?
Mn1 O9 H9A 109.5 . . ?
Mn1 O9 H9B 111.5 . . ?
H9A O9 H9B 137.6 . . ?
C1 O1 Mn1 168.77(15) . . ?
C8 O4 H4 109.5 . . ?
O2 C1 C2 116.69(15) . . ?
O1 C1 O2 125.45(16) . . ?
O1 C1 C2 117.62(16) . . ?
C3 C2 C1 122.10(16) . . ?
C7 C2 C1 117.76(16) . . ?
C7 C2 C3 120.00(16) . . ?
C2 C3 C8 120.13(16) . . ?
C2 C3 C4 119.71(17) . . ?
C4 C3 C8 120.12(17) . . ?
C2 C7 H7 120.2 . . ?
C2 C7 C6 119.63(18) . . ?
C6 C7 H7 120.2 . . ?
O3 C8 O4 124.35(18) . . ?
O3 C8 C3 122.30(17) . . ?
O4 C8 C3 113.35(16) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.58(18) . . ?
C5 C6 H6 119.7 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.90(18) . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 120.10(17) . . ?
C6 C5 H5 119.9 . . ?
C6 C5 O5 119.9(2) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 O5 119.3(2) . . ?
C9 O5 C5 114.9(2) . . ?
C15 O7 H7A 109.5 . . ?
O5 C9 C14 115.24(18) . . ?
O5 C9 C10 124.75(18) . . ?
C14 C9 C10 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
O8 C13 C14 118.6(2) . . ?
O8 C13 C12 121.4(2) . . ?
C12 C13 C14 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C15 120.0(2) . . ?
C10 C11 C15 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
O6 C15 O7 123.0(4) . . ?
O6 C15 C11 120.4(3) . . ?
O7 C15 C11 116.6(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
Mn1 O2 C1 O1 -16.6(3) 2 . . . ?
Mn1 O2 C1 C2 157.68(12) 2 . . . ?
Mn1 O1 C1 O2 -105.0(7) . . . . ?
Mn1 O1 C1 C2 80.8(7) . . . . ?
O2 C1 C2 C3 112.3(2) . . . . ?
O2 C1 C2 C7 -72.1(2) . . . . ?
O1 C1 C2 C3 -73.0(2) . . . . ?
O1 C1 C2 C7 102.6(2) . . . . ?
C1 C2 C3 C8 -9.4(3) . . . . ?
C1 C2 C3 C4 173.02(18) . . . . ?
C1 C2 C7 C6 -174.59(19) . . . . ?
C2 C3 C8 O3 -20.3(3) . . . . ?
C2 C3 C8 O4 160.14(19) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C2 C7 C6 C5 1.5(3) . . . . ?
C3 C2 C7 C6 1.1(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C3 C4 C5 O5 -168.7(2) . . . . ?
C7 C2 C3 C8 175.13(18) . . . . ?
C7 C2 C3 C4 -2.5(3) . . . . ?
C7 C6 C5 C4 -2.7(3) . . . . ?
C7 C6 C5 O5 167.2(2) . . . . ?
C8 C3 C4 C5 -176.34(19) . . . . ?
C6 C5 O5 C9 76.4(3) . . . . ?
C4 C3 C8 O3 157.3(2) . . . . ?
C4 C3 C8 O4 -22.2(3) . . . . ?
C4 C5 O5 C9 -113.5(3) . . . . ?
C5 O5 C9 C14 -172.2(2) . . . . ?
C5 O5 C9 C10 8.9(3) . . . . ?
O8 C13 C12 C11 -177.41(19) . . . . ?
O5 C9 C14 C13 -178.91(19) . . . . ?
O5 C9 C10 C11 178.8(2) . . . . ?
C9 C14 C13 O8 177.48(19) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C11 C15 178.16(17) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C15 O6 173.9(2) . . . . ?
C12 C11 C15 O7 -6.4(2) . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C11 C15 O6 -7.9(3) . . . . ?
C10 C11 C15 O7 171.7(2) . . . . ?
C15 C11 C10 C9 -178.16(17) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.764
####################################################################### 
# 
# 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_wj_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2283264'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H22 Mn N2 O13'
_chemical_formula_sum            'C33 H22 Mn N2 O13'
_chemical_formula_weight         709.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.2767(4)
_cell_length_b                   11.9402(4)
_cell_length_c                   12.4311(4)
_cell_angle_alpha                96.076(3)
_cell_angle_beta                 104.603(3)
_cell_angle_gamma                111.886(3)
_cell_volume                     1465.30(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    213.00(10)
_cell_measurement_theta_max      75.9890
_cell_measurement_theta_min      4.4300
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    4.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17701
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.190
_diffrn_reflns_theta_min         4.093
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      213.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 121.00   1.00    0.10    --   48.46  77.00 150.00   93
  2  ω     71.00 104.00   1.00    0.10    --   48.46 169.00 138.00   33
  3  ω     67.00 118.00   1.00    0.50    --  105.98 169.00 138.00   51
  4  ω    106.00 152.00   1.00    0.50    --  105.98 115.00  -4.00   46
  5  ω     93.00 178.00   1.00    0.50    --  105.98  15.00-180.00   85
  6  ω     33.00  75.00   1.00    0.50    --  105.98 -77.00  60.00   42
  7  ω     28.00  63.00   1.00    0.10    --   48.46-115.00 -94.00   35
  8  ω     66.00  91.00   1.00    0.10    --   48.46-115.00 -94.00   25
  9  ω     80.00 105.00   1.00    0.50    --  105.98 -77.00  60.00   25
 10  ω     66.00  91.00   1.00    0.10    --   48.46-169.00 122.00   25
 11  ω    105.00 142.00   1.00    0.50    --  105.98-169.00 122.00   37
 12  ω     87.00 112.00   1.00    0.50    --  105.98-125.00 150.00   25
 13  ω     34.00  76.00   1.00    0.50    --  105.98-125.00 150.00   42
 14  ω     36.00 112.00   1.00    0.50    --  105.98-125.00 120.00   76
 15  ω     46.00  97.00   1.00    0.50    --  105.98 -94.00 150.00   51
 16  ω     43.00 111.00   1.00    0.50    --  105.98-125.00 -30.00   68
 17  ω     66.00 108.00   1.00    0.50    --  105.98-115.00 -94.00   42
 18  ω     33.00  66.00   1.00    0.50    --  105.98 -94.00-180.00   33
 19  ω     69.00 105.00   1.00    0.50    --  105.98 -94.00-180.00   36
 20  ω    -82.00  -7.00   1.00    0.10    --  -48.46 115.00  -4.00   75
 21  ω   -114.00 -82.00   1.00    0.10    --  -48.46 169.00 138.00   32
 22  ω   -100.00 -75.00   1.00    0.50    --  -91.75 169.00 138.00   25
 23  ω    -83.00 -31.00   1.00    0.50    --  -91.75 115.00  -4.00   52
 24  ω    -84.00 -19.00   1.00    0.50    --  -91.75 125.00 -60.00   65
 25  ω    -46.00 -21.00   1.00    0.50    --  -91.75  45.00  30.00   25
 26  ω    -48.00 -22.00   1.00    0.50    --  -91.75  45.00 -30.00   26
 27  ω    -50.00 -22.00   1.00    0.50    --  -91.75  45.00 -60.00   28
 28  ω    -51.00 -21.00   1.00    0.50    --  -91.75  45.00 150.00   30
 29  ω   -162.00-136.00   1.00    0.50    --  -91.75 -15.00 150.00   26
 30  ω   -115.00 -89.00   1.00    0.50    --  -91.75 -15.00 150.00   26
 31  ω   -159.00 -69.00   1.00    0.50    --  -91.75 -77.00 -60.00   90
 32  ω   -119.00 -28.00   1.00    0.10    --  -48.46 -77.00-120.00   91
 33  ω   -160.00 -81.00   1.00    0.50    --  -91.75 -45.00 -30.00   79
 34  ω   -121.00 -84.00   1.00    0.50    --  -91.75 -94.00 120.00   37
 35  ω   -161.00-126.00   1.00    0.50    --  -91.75 -94.00 120.00   35
 36  ω   -122.00 -88.00   1.00    0.50    --  -91.75-169.00 122.00   34
 37  ω    -81.00 -46.00   1.00    0.50    --  -91.75-169.00 122.00   35
 38  ω    -87.00 -55.00   1.00    0.10    --  -48.46-169.00 122.00   32
 39  ω   -106.00 -81.00   1.00    0.50    --  -91.75-115.00 -94.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338655000
_diffrn_orient_matrix_UB_12      0.0838101000
_diffrn_orient_matrix_UB_13      -0.0839463000
_diffrn_orient_matrix_UB_21      0.0636860000
_diffrn_orient_matrix_UB_22      0.1151743000
_diffrn_orient_matrix_UB_23      0.0986453000
_diffrn_orient_matrix_UB_31      0.1373929000
_diffrn_orient_matrix_UB_32      -0.0071784000
_diffrn_orient_matrix_UB_33      0.0218467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4994
_reflns_number_total             5683
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.057
_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)+(0.0707P)²+1.0804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Mn1-H13A \\sim Mn1-H13B
 with sigma of 0.02
3.a Riding coordinates:
 O3(H3)
3.b Free rotating group:
 O13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6A), C7(H7), C10(H10A), C12(H12), C14(H14), C17(H17), C20(H20),
 C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33)
3.d Tetrahedral OH refined with riding coordinates:
 O6(H6)
3.e Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.15102(4) 0.40925(4) 1.04199(4) 0.02433(14) Uani 1 1 d D . . . .
O1 O 0.2201(2) 0.31555(18) 0.93607(18) 0.0327(4) Uani 1 1 d . . . . .
O2 O 0.0840(2) 0.1146(2) 0.89878(19) 0.0388(5) Uani 1 1 d . . . . .
O3 O -0.0481(2) -0.0749(2) 0.6917(2) 0.0399(5) Uani 1 1 d . . . . .
H3 H -0.072695 -0.029479 0.735781 0.060 Uiso 1 1 d R U . . .
O4 O 0.1135(2) -0.1206(2) 0.7883(2) 0.0444(6) Uani 1 1 d . . . . .
O5 O 0.3953(2) 0.1226(2) 0.53673(19) 0.0387(5) Uani 1 1 d . . . . .
O6 O 0.2349(2) 0.4046(2) 0.32820(19) 0.0444(6) Uani 1 1 d . . . . .
H6 H 0.175834 0.413286 0.278916 0.067 Uiso 1 1 calc R U . . .
O7 O 0.3339(2) 0.4199(2) 0.19268(17) 0.0352(5) Uani 1 1 d . . . . .
O8 O 0.7430(2) 0.3328(2) 0.3913(2) 0.0389(5) Uani 1 1 d . . . . .
O9 O 1.0902(2) 0.8830(2) 0.3647(2) 0.0463(6) Uani 1 1 d . . . . .
O10 O 1.1946(2) 0.77779(19) 0.3000(2) 0.0356(5) Uani 1 1 d . . . . .
H10 H 1.237850 0.845063 0.286485 0.053 Uiso 1 1 calc R U . . .
O11 O 1.00264(19) 0.59347(19) 0.10104(16) 0.0296(4) Uani 1 1 d . . . . .
O12 O 1.0980(2) 0.4787(2) 0.18069(17) 0.0330(5) Uani 1 1 d . . . . .
O13 O 0.0247(3) 0.2284(2) 1.0610(2) 0.0450(6) Uani 1 1 d G . . . .
H13A H 0.022178 0.160511 1.027033 0.067 Uiso 1 1 d DG U . . .
H13B H 0.000568 0.210765 1.119660 0.067 Uiso 1 1 d DG U . . .
N1 N 0.2895(2) 0.5925(2) 1.0209(2) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.6719(3) 1.0446(2) 0.7757(2) 0.0371(6) Uani 1 1 d . . . . .
C1 C 0.1698(3) 0.2054(3) 0.8800(2) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.2243(3) 0.1824(3) 0.7846(2) 0.0257(5) Uani 1 1 d . . . . .
C3 C 0.1819(3) 0.0639(3) 0.7197(2) 0.0264(6) Uani 1 1 d . . . . .
C4 C 0.2368(3) 0.0458(3) 0.6341(3) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.208405 -0.034044 0.590108 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3338(3) 0.1470(3) 0.6146(2) 0.0318(6) Uani 1 1 d . . . . .
C6 C 0.3770(3) 0.2649(3) 0.6776(2) 0.0325(6) Uani 1 1 d . . . . .
H6A H 0.443334 0.332553 0.663804 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3210(3) 0.2818(3) 0.7614(3) 0.0327(6) Uani 1 1 d . . . . .
H7 H 0.348713 0.362234 0.803853 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0801(3) -0.0500(3) 0.7396(3) 0.0319(6) Uani 1 1 d . . . . .
C9 C 0.4448(3) 0.2117(3) 0.4769(3) 0.0322(6) Uani 1 1 d . . . . .
C10 C 0.3656(3) 0.2665(3) 0.4216(3) 0.0327(6) Uani 1 1 d . . . . .
H10A H 0.279972 0.249321 0.428829 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4158(3) 0.3477(3) 0.3548(2) 0.0281(6) Uani 1 1 d . . . . .
C12 C 0.5410(3) 0.3709(3) 0.3425(2) 0.0288(6) Uani 1 1 d . . . . .
H12 H 0.572183 0.421540 0.293729 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6196(3) 0.3188(3) 0.4029(3) 0.0333(6) Uani 1 1 d . . . . .
C14 C 0.5714(3) 0.2362(3) 0.4687(3) 0.0368(7) Uani 1 1 d . . . . .
H14 H 0.623717 0.198039 0.506663 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3257(3) 0.3956(3) 0.2845(2) 0.0287(6) Uani 1 1 d . . . . .
C16 C 0.8262(3) 0.4458(3) 0.3765(3) 0.0303(6) Uani 1 1 d . . . . .
C17 C 0.8911(3) 0.4418(3) 0.2960(2) 0.0273(6) Uani 1 1 d . . . . .
H17 H 0.876864 0.365346 0.253563 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9775(2) 0.5519(3) 0.2785(2) 0.0235(5) Uani 1 1 d . . . . .
C19 C 1.0015(3) 0.6652(3) 0.3453(2) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.9360(3) 0.6650(3) 0.4268(3) 0.0357(7) Uani 1 1 d . . . . .
H20 H 0.952087 0.740674 0.471886 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8486(3) 0.5565(3) 0.4424(3) 0.0371(7) Uani 1 1 d . . . . .
H21 H 0.804734 0.557752 0.497278 0.045 Uiso 1 1 calc R U . . .
C22 C 1.0311(2) 0.5439(2) 0.1799(2) 0.0233(5) Uani 1 1 d . . . . .
C23 C 1.0990(3) 0.7855(3) 0.3361(2) 0.0297(6) Uani 1 1 d . . . . .
C24 C 0.3957(3) 0.5896(3) 0.9932(3) 0.0334(6) Uani 1 1 d . . . . .
H24 H 0.416960 0.521648 1.003471 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4753(3) 0.6796(3) 0.9509(3) 0.0304(6) Uani 1 1 d . . . . .
H25 H 0.549647 0.673444 0.934030 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4447(3) 0.7803(3) 0.9330(2) 0.0259(5) Uani 1 1 d . . . . .
C27 C 0.3356(3) 0.7856(3) 0.9631(3) 0.0306(6) Uani 1 1 d . . . . .
H27 H 0.312293 0.852579 0.953997 0.037 Uiso 1 1 calc R U . . .
C28 C 0.2619(3) 0.6907(3) 1.0067(3) 0.0308(6) Uani 1 1 d . . . . .
H28 H 0.189044 0.695659 1.027294 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5247(3) 0.8753(3) 0.8813(2) 0.0272(6) Uani 1 1 d . . . . .
C30 C 0.6580(3) 0.8988(3) 0.8925(3) 0.0352(7) Uani 1 1 d . . . . .
H30 H 0.700192 0.856561 0.936417 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7283(3) 0.9834(3) 0.8398(3) 0.0369(7) Uani 1 1 d . . . . .
H31 H 0.818730 0.998767 0.848931 0.044 Uiso 1 1 calc R U . . .
C32 C 0.5446(3) 1.0238(3) 0.7655(3) 0.0441(8) Uani 1 1 d . . . . .
H32 H 0.505360 1.067779 0.721386 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4678(3) 0.9413(3) 0.8161(3) 0.0366(7) Uani 1 1 d . . . . .
H33 H 0.378315 0.929590 0.806829 0.044 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 O1 2.1089(19) . ?
Mn1 O7 2.363(2) 1_556 ?
Mn1 O11 2.1348(19) 2_666 ?
Mn1 O12 2.1459(19) 1_456 ?
Mn1 O13 2.176(2) . ?
Mn1 N1 2.253(2) . ?
O1 C1 1.260(3) . ?
O2 C1 1.245(3) . ?
O3 H3 0.8931 . ?
O3 C8 1.319(4) . ?
O4 C8 1.204(4) . ?
O5 C5 1.390(3) . ?
O5 C9 1.390(3) . ?
O6 H6 0.8300 . ?
O6 C15 1.306(3) . ?
O7 C15 1.225(3) . ?
O8 C13 1.385(3) . ?
O8 C16 1.389(3) . ?
O9 C23 1.228(4) . ?
O10 H10 0.8300 . ?
O10 C23 1.296(4) . ?
O11 C22 1.234(3) . ?
O12 C22 1.269(3) . ?
O13 H13A 0.8600 . ?
O13 H13B 0.8600 . ?
N1 C24 1.338(4) . ?
N1 C28 1.338(4) . ?
N2 C31 1.337(4) . ?
N2 C32 1.332(4) . ?
C1 C2 1.511(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.395(4) . ?
C3 C8 1.510(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.388(4) . ?
C5 C6 1.377(5) . ?
C6 H6A 0.9400 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9400 . ?
C9 C10 1.385(4) . ?
C9 C14 1.379(4) . ?
C10 H10A 0.9400 . ?
C10 C11 1.396(4) . ?
C11 C12 1.385(4) . ?
C11 C15 1.488(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.383(4) . ?
C13 C14 1.390(4) . ?
C14 H14 0.9400 . ?
C16 C17 1.388(4) . ?
C16 C21 1.379(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.392(4) . ?
C18 C19 1.403(4) . ?
C18 C22 1.506(3) . ?
C19 C20 1.395(4) . ?
C19 C23 1.485(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9400 . ?
C24 H24 0.9400 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.393(4) . ?
C26 C27 1.393(4) . ?
C26 C29 1.483(4) . ?
C27 H27 0.9400 . ?
C27 C28 1.386(4) . ?
C28 H28 0.9400 . ?
C29 C30 1.390(4) . ?
C29 C33 1.392(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C32 C33 1.373(4) . ?
C33 H33 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O7 85.66(8) . 1_556 ?
O1 Mn1 O11 91.61(8) . 2_666 ?
O1 Mn1 O12 165.00(8) . 1_456 ?
O1 Mn1 O13 87.05(8) . . ?
O1 Mn1 N1 90.33(8) . . ?
O11 Mn1 O7 175.32(7) 2_666 1_556 ?
O11 Mn1 O12 101.09(8) 2_666 1_456 ?
O11 Mn1 O13 92.91(9) 2_666 . ?
O11 Mn1 N1 88.60(8) 2_666 . ?
O12 Mn1 O7 82.16(7) 1_456 1_556 ?
O12 Mn1 O13 84.40(8) 1_456 . ?
O12 Mn1 N1 97.86(9) 1_456 . ?
O13 Mn1 O7 90.75(9) . 1_556 ?
O13 Mn1 N1 177.01(9) . . ?
N1 Mn1 O7 87.62(8) . 1_556 ?
C1 O1 Mn1 131.90(17) . . ?
C8 O3 H3 109.0 . . ?
C5 O5 C9 118.9(2) . . ?
C15 O6 H6 109.5 . . ?
C15 O7 Mn1 124.30(18) . 1_554 ?
C13 O8 C16 118.6(2) . . ?
C23 O10 H10 109.5 . . ?
C22 O11 Mn1 146.46(18) . 2_666 ?
C22 O12 Mn1 127.88(17) . 1_654 ?
Mn1 O13 H13A 122.7 . . ?
Mn1 O13 H13B 127.3 . . ?
H13A O13 H13B 104.5 . . ?
C24 N1 Mn1 113.88(18) . . ?
C24 N1 C28 117.0(2) . . ?
C28 N1 Mn1 127.14(18) . . ?
C32 N2 C31 118.4(3) . . ?
O1 C1 C2 116.0(2) . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 117.9(2) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 C7 118.8(2) . . ?
C7 C2 C1 119.5(3) . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 C8 122.9(2) . . ?
C4 C3 C8 116.9(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 O5 116.9(3) . . ?
C6 C5 O5 121.2(3) . . ?
C6 C5 C4 121.6(3) . . ?
C5 C6 H6A 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C7 C6 H6A 120.7 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
O3 C8 C3 116.8(2) . . ?
O4 C8 O3 121.3(3) . . ?
O4 C8 C3 121.7(3) . . ?
C10 C9 O5 120.8(3) . . ?
C14 C9 O5 117.1(3) . . ?
C14 C9 C10 122.0(3) . . ?
C9 C10 H10A 120.7 . . ?
C9 C10 C11 118.5(3) . . ?
C11 C10 H10A 120.7 . . ?
C10 C11 C15 118.9(2) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 C15 120.0(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
O8 C13 C14 115.6(3) . . ?
C12 C13 O8 122.7(2) . . ?
C12 C13 C14 121.3(3) . . ?
C9 C14 C13 118.3(3) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
O6 C15 C11 113.6(2) . . ?
O7 C15 O6 123.7(3) . . ?
O7 C15 C11 122.7(2) . . ?
C17 C16 O8 116.7(3) . . ?
C21 C16 O8 121.8(3) . . ?
C21 C16 C17 121.4(3) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 C22 117.5(2) . . ?
C19 C18 C22 122.6(2) . . ?
C18 C19 C23 122.3(2) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 C23 118.6(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
O11 C22 O12 123.6(2) . . ?
O11 C22 C18 119.8(2) . . ?
O12 C22 C18 116.5(2) . . ?
O9 C23 O10 124.1(3) . . ?
O9 C23 C19 121.6(3) . . ?
O10 C23 C19 114.2(2) . . ?
N1 C24 H24 118.0 . . ?
N1 C24 C25 124.0(3) . . ?
C25 C24 H24 118.0 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(2) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 117.4(2) . . ?
C25 C26 C29 120.2(2) . . ?
C27 C26 C29 122.3(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
N1 C28 C27 123.2(3) . . ?
N1 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C30 C29 C26 121.2(2) . . ?
C30 C29 C33 117.4(3) . . ?
C33 C29 C26 121.4(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
N2 C31 C30 121.9(3) . . ?
N2 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
N2 C32 H32 118.4 . . ?
N2 C32 C33 123.3(3) . . ?
C33 C32 H32 118.4 . . ?
C29 C33 H33 120.6 . . ?
C32 C33 C29 118.9(3) . . ?
C32 C33 H33 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 -22.4(4) . . . . ?
Mn1 O1 C1 C2 160.42(18) . . . . ?
Mn1 O7 C15 O6 -26.0(4) 1_554 . . . ?
Mn1 O7 C15 C11 151.5(2) 1_554 . . . ?
Mn1 O11 C22 O12 106.2(3) 2_666 . . . ?
Mn1 O11 C22 C18 -69.5(4) 2_666 . . . ?
Mn1 O12 C22 O11 -11.4(4) 1_654 . . . ?
Mn1 O12 C22 C18 164.46(18) 1_654 . . . ?
Mn1 N1 C24 C25 164.3(3) . . . . ?
Mn1 N1 C28 C27 -161.3(2) . . . . ?
O1 C1 C2 C3 176.9(2) . . . . ?
O1 C1 C2 C7 -2.3(4) . . . . ?
O2 C1 C2 C3 -0.6(4) . . . . ?
O2 C1 C2 C7 -179.7(3) . . . . ?
O5 C5 C6 C7 -173.8(3) . . . . ?
O5 C9 C10 C11 -174.7(3) . . . . ?
O5 C9 C14 C13 175.7(3) . . . . ?
O8 C13 C14 C9 -175.5(3) . . . . ?
O8 C16 C17 C18 -179.0(2) . . . . ?
O8 C16 C21 C20 177.5(3) . . . . ?
N1 C24 C25 C26 -1.1(5) . . . . ?
N2 C32 C33 C29 -0.2(6) . . . . ?
C1 C2 C3 C4 -178.5(2) . . . . ?
C1 C2 C3 C8 -0.5(4) . . . . ?
C1 C2 C7 C6 177.9(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C8 O3 83.6(3) . . . . ?
C2 C3 C8 O4 -102.6(4) . . . . ?
C3 C2 C7 C6 -1.3(4) . . . . ?
C3 C4 C5 O5 173.5(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C3 C8 O3 -98.3(3) . . . . ?
C4 C3 C8 O4 75.5(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 O5 C9 C10 -49.6(4) . . . . ?
C5 O5 C9 C14 134.8(3) . . . . ?
C5 C6 C7 C2 1.2(4) . . . . ?
C7 C2 C3 C4 0.7(4) . . . . ?
C7 C2 C3 C8 178.7(3) . . . . ?
C8 C3 C4 C5 -178.1(3) . . . . ?
C9 O5 C5 C4 152.2(3) . . . . ?
C9 O5 C5 C6 -34.2(4) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C9 C10 C11 C15 173.0(3) . . . . ?
C10 C9 C14 C13 0.2(5) . . . . ?
C10 C11 C12 C13 -4.0(4) . . . . ?
C10 C11 C15 O6 29.8(4) . . . . ?
C10 C11 C15 O7 -147.8(3) . . . . ?
C11 C12 C13 O8 176.9(3) . . . . ?
C11 C12 C13 C14 5.0(5) . . . . ?
C12 C11 C15 O6 -158.3(3) . . . . ?
C12 C11 C15 O7 24.0(4) . . . . ?
C12 C13 C14 C9 -3.1(5) . . . . ?
C13 O8 C16 C17 -137.8(3) . . . . ?
C13 O8 C16 C21 45.4(4) . . . . ?
C14 C9 C10 C11 0.7(5) . . . . ?
C15 C11 C12 C13 -175.7(3) . . . . ?
C16 O8 C13 C12 37.4(4) . . . . ?
C16 O8 C13 C14 -150.3(3) . . . . ?
C16 C17 C18 C19 2.3(4) . . . . ?
C16 C17 C18 C22 -172.0(2) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C17 C18 C19 C23 176.1(2) . . . . ?
C17 C18 C22 O11 117.0(3) . . . . ?
C17 C18 C22 O12 -59.0(3) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C19 C23 O9 156.4(3) . . . . ?
C18 C19 C23 O10 -26.1(4) . . . . ?
C19 C18 C22 O11 -57.1(4) . . . . ?
C19 C18 C22 O12 126.9(3) . . . . ?
C19 C20 C21 C16 0.4(5) . . . . ?
C20 C19 C23 O9 -26.3(4) . . . . ?
C20 C19 C23 O10 151.1(3) . . . . ?
C21 C16 C17 C18 -2.1(4) . . . . ?
C22 C18 C19 C20 172.8(2) . . . . ?
C22 C18 C19 C23 -9.9(4) . . . . ?
C23 C19 C20 C21 -177.6(3) . . . . ?
C24 N1 C28 C27 1.5(4) . . . . ?
C24 C25 C26 C27 2.0(4) . . . . ?
C24 C25 C26 C29 -176.6(3) . . . . ?
C25 C26 C27 C28 -1.2(4) . . . . ?
C25 C26 C29 C30 -27.3(4) . . . . ?
C25 C26 C29 C33 150.3(3) . . . . ?
C26 C27 C28 N1 -0.5(5) . . . . ?
C26 C29 C30 C31 177.2(3) . . . . ?
C26 C29 C33 C32 -176.8(3) . . . . ?
C27 C26 C29 C30 154.3(3) . . . . ?
C27 C26 C29 C33 -28.1(4) . . . . ?
C28 N1 C24 C25 -0.7(5) . . . . ?
C29 C26 C27 C28 177.3(3) . . . . ?
C29 C30 C31 N2 -0.7(5) . . . . ?
C30 C29 C33 C32 0.9(5) . . . . ?
C31 N2 C32 C33 -1.0(5) . . . . ?
C32 N2 C31 C30 1.4(5) . . . . ?
C33 C29 C30 C31 -0.5(5) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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 2283262'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H30 Mn2 N2 O15, 2(C4 H9 N O)'
_chemical_formula_sum            'C39 H48 Mn2 N4 O17'
_chemical_formula_weight         954.69
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.081(4)
_cell_length_b                   19.265(5)
_cell_length_c                   16.785(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.610(6)
_cell_angle_gamma                90
_cell_volume                     4475(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2884
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.102
_cell_measurement_theta_min      2.449
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25375
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.774
_diffrn_reflns_theta_min         1.471
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.44
_diffrn_source_voltage           48.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5183
_reflns_number_total             10131
_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 v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         10131
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.024
_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)+(0.0858P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N3-C32
 1.25 with sigma of 0.01
 C33-C34
 2.81 with sigma of 0.01
 N3-C35 = N3-C34
 1.54 with sigma of 0.01
 O15-C35
 2.65 with sigma of 0.01
 C34-C32 \\sim C32-C35
 with sigma of 0.01
 H33B-H34A \\sim H33A-H34A
 with sigma of 0.01
3. Restrained planarity
 O15, N3, C32, C33, C34, C35
 with sigma of 0.01
4. Rigid bond restraints
 O15, C32, N3, C35, C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O15 \\sim C32 \\sim C33 \\sim N3 \\sim C35 \\sim C34: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
6.a Rotating group:
 O17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C17(H17), C20(H20),
 C21(H21)
6.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C)
6.d Idealised tetrahedral OH refined as rotating group:
 O11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.37496(4) 0.92897(3) 0.44518(4) 0.03146(19) Uani 1 1 d . . . . .
Mn2 Mn 0.61710(4) 0.88392(3) 0.59049(4) 0.03269(19) Uani 1 1 d . . . . .
O1 O 0.4171(2) 0.82563(14) 0.4320(2) 0.0497(9) Uani 1 1 d . . . . .
O2 O 0.5727(2) 0.81561(15) 0.4910(2) 0.0535(9) Uani 1 1 d . . . . .
O3 O 0.3115(2) 0.59299(16) 0.3320(2) 0.0484(9) Uani 1 1 d . . . . .
O4 O 0.47571(18) 0.56416(13) 0.06294(18) 0.0332(7) Uani 1 1 d . . . . .
O5 O 0.50866(19) 0.45939(14) 0.11724(19) 0.0371(7) Uani 1 1 d . . . . .
O6 O 0.32896(19) 0.46483(13) -0.01494(18) 0.0330(7) Uani 1 1 d . . . . .
O7 O 0.1950(2) 0.41587(18) 0.0126(2) 0.0657(11) Uani 1 1 d . . . . .
O8 O 0.6305(2) 0.55858(15) 0.48988(19) 0.0486(9) Uani 1 1 d . . . . .
O9 O 0.6605(2) 0.55441(15) 0.20268(19) 0.0429(8) Uani 1 1 d . . . . .
O10 O 0.7100(2) 0.44915(16) 0.1745(2) 0.0476(8) Uani 1 1 d . . . . .
O11 O 0.8281(4) 0.3653(3) 0.2431(3) 0.116(2) Uani 1 1 d . . . . .
H11 H 0.793696 0.395952 0.219235 0.174 Uiso 1 1 calc R U . . .
O12 O 0.8851(3) 0.3329(2) 0.3644(3) 0.0829(13) Uani 1 1 d . . . . .
O13 O 0.2407(2) 0.89316(17) 0.4711(2) 0.0572(10) Uani 1 1 d . . . . .
O14 O 0.5593(3) 0.80884(18) 0.6654(3) 0.0747(12) Uani 1 1 d . . . . .
O17 O 0.7619(2) 0.84031(15) 0.6083(2) 0.0461(8) Uani 1 1 d . . . . .
H17A H 0.790933 0.855440 0.571722 0.069 Uiso 1 1 d R U . . .
H17B H 0.758037 0.796695 0.600358 0.069 Uiso 1 1 d R U . . .
N1 N 0.1066(4) 0.8645(3) 0.5132(4) 0.0880(18) Uani 1 1 d . . . . .
N2 N 0.5414(5) 0.7020(3) 0.7114(4) 0.0957(19) Uani 1 1 d . . . . .
C1 C 0.4943(3) 0.7924(2) 0.4543(3) 0.0404(11) Uani 1 1 d . . . . .
C2 C 0.4890(3) 0.7159(2) 0.4348(3) 0.0379(11) Uani 1 1 d . . . . .
C3 C 0.4063(3) 0.6887(2) 0.3870(3) 0.0379(11) Uani 1 1 d . . . . .
H3 H 0.355808 0.717685 0.364188 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4000(3) 0.6178(2) 0.3740(3) 0.0380(11) Uani 1 1 d . . . . .
C5 C 0.4728(3) 0.5736(2) 0.4073(3) 0.0416(11) Uani 1 1 d . . . . .
H5 H 0.466554 0.525870 0.399448 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5554(3) 0.6013(2) 0.4528(3) 0.0381(11) Uani 1 1 d . . . . .
C7 C 0.5647(3) 0.6721(2) 0.4669(3) 0.0382(11) Uani 1 1 d . . . . .
H7 H 0.621149 0.690081 0.497503 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3074(3) 0.5588(2) 0.2586(3) 0.0364(10) Uani 1 1 d . . . . .
C9 C 0.3844(3) 0.5527(2) 0.2193(3) 0.0349(10) Uani 1 1 d . . . . .
H9 H 0.444054 0.571679 0.241580 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3717(3) 0.51765(18) 0.1455(3) 0.0299(9) Uani 1 1 d . . . . .
C11 C 0.2817(3) 0.4900(2) 0.1114(3) 0.0353(10) Uani 1 1 d . . . . .
C12 C 0.2060(3) 0.4971(2) 0.1534(3) 0.0450(12) Uani 1 1 d . . . . .
H12 H 0.146100 0.478206 0.131608 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2175(3) 0.5315(2) 0.2263(3) 0.0448(12) Uani 1 1 d . . . . .
H13 H 0.165981 0.536293 0.253479 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4575(3) 0.5120(2) 0.1056(3) 0.0307(10) Uani 1 1 d . . . . .
C15 C 0.2663(3) 0.4541(2) 0.0302(3) 0.0377(10) Uani 1 1 d . . . . .
C16 C 0.6745(3) 0.5158(2) 0.4422(3) 0.0388(11) Uani 1 1 d . . . . .
C17 C 0.6690(3) 0.5244(2) 0.3602(3) 0.0361(10) Uani 1 1 d . . . . .
H17 H 0.632936 0.561184 0.334557 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7152(3) 0.4803(2) 0.3139(3) 0.0336(10) Uani 1 1 d . . . . .
C19 C 0.7716(3) 0.4249(2) 0.3538(3) 0.0383(11) Uani 1 1 d . . . . .
C20 C 0.7774(3) 0.4195(2) 0.4379(3) 0.0475(12) Uani 1 1 d . . . . .
H20 H 0.815788 0.384464 0.465058 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7304(3) 0.4623(2) 0.4823(3) 0.0449(12) Uani 1 1 d . . . . .
H21 H 0.735533 0.456030 0.537884 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6948(3) 0.4961(2) 0.2239(3) 0.0365(10) Uani 1 1 d . . . . .
C23 C 0.8316(4) 0.3715(3) 0.3201(4) 0.0561(14) Uani 1 1 d . . . . .
C24 C 0.1946(5) 0.8624(3) 0.5120(5) 0.080(2) Uani 1 1 d . . . . .
C25 C 0.2485(6) 0.8122(3) 0.5788(5) 0.122(3) Uani 1 1 d . . . . .
H25A H 0.213873 0.809865 0.622931 0.184 Uiso 1 1 calc R U . . .
H25B H 0.312607 0.829305 0.598212 0.184 Uiso 1 1 calc R U . . .
H25C H 0.252014 0.766746 0.556126 0.184 Uiso 1 1 calc R U . . .
C26 C 0.0435(6) 0.8340(5) 0.5631(6) 0.151(4) Uani 1 1 d . . . . .
H26A H 0.076859 0.797033 0.594904 0.227 Uiso 1 1 calc R U . . .
H26B H -0.013364 0.816060 0.528893 0.227 Uiso 1 1 calc R U . . .
H26C H 0.025442 0.868857 0.598347 0.227 Uiso 1 1 calc R U . . .
C27 C 0.0555(6) 0.9154(4) 0.4443(6) 0.149(4) Uani 1 1 d . . . . .
H27A H 0.039182 0.957924 0.468364 0.224 Uiso 1 1 calc R U . . .
H27B H -0.002261 0.894011 0.415335 0.224 Uiso 1 1 calc R U . . .
H27C H 0.098541 0.925033 0.407515 0.224 Uiso 1 1 calc R U . . .
C28 C 0.5861(4) 0.7597(3) 0.7088(4) 0.0678(16) Uani 1 1 d . . . . .
C29 C 0.6845(5) 0.7661(4) 0.7665(5) 0.116(3) Uani 1 1 d . . . . .
H29A H 0.729181 0.733404 0.750801 0.174 Uiso 1 1 calc R U . . .
H29B H 0.676473 0.756436 0.820989 0.174 Uiso 1 1 calc R U . . .
H29C H 0.709159 0.812277 0.763677 0.174 Uiso 1 1 calc R U . . .
C30 C 0.5732(8) 0.6429(4) 0.7625(6) 0.171(5) Uani 1 1 d . . . . .
H30A H 0.640735 0.647577 0.784730 0.256 Uiso 1 1 calc R U . . .
H30B H 0.562629 0.601145 0.731010 0.256 Uiso 1 1 calc R U . . .
H30C H 0.537199 0.640896 0.805834 0.256 Uiso 1 1 calc R U . . .
C31 C 0.4461(6) 0.6965(5) 0.6569(7) 0.172(5) Uani 1 1 d . . . . .
H31A H 0.425760 0.741723 0.636483 0.257 Uiso 1 1 calc R U . . .
H31B H 0.399579 0.678119 0.686547 0.257 Uiso 1 1 calc R U . . .
H31C H 0.451197 0.666248 0.612506 0.257 Uiso 1 1 calc R U . . .
O15 O 0.7906(3) 0.7029(2) 0.5988(3) 0.1033(17) Uani 1 1 d D U . . .
N3 N 0.8726(4) 0.6376(3) 0.5327(5) 0.129(2) Uani 1 1 d D U . . .
C32 C 0.8422(4) 0.6496(4) 0.5919(5) 0.121(2) Uani 1 1 d D U . . .
C33 C 0.8711(6) 0.5958(4) 0.6581(5) 0.139(3) Uani 1 1 d D U . . .
H33A H 0.940199 0.594548 0.673224 0.208 Uiso 1 1 calc DR U . . .
H33B H 0.847788 0.551019 0.638435 0.208 Uiso 1 1 calc DR U . . .
H33C H 0.843483 0.607956 0.704402 0.208 Uiso 1 1 calc R U . . .
C34 C 0.9349(4) 0.5780(4) 0.5142(5) 0.113(3) Uani 1 1 d D U . . .
H34A H 0.949960 0.548386 0.560881 0.169 Uiso 1 1 calc DR U . . .
H34B H 0.993653 0.595823 0.500841 0.169 Uiso 1 1 calc R U . . .
H34C H 0.900693 0.551814 0.469262 0.169 Uiso 1 1 calc R U . . .
C35 C 0.8465(6) 0.6925(4) 0.4599(4) 0.149(3) Uani 1 1 d D U . . .
H35A H 0.806571 0.728631 0.475487 0.224 Uiso 1 1 calc R U . . .
H35B H 0.812342 0.669410 0.412502 0.224 Uiso 1 1 calc R U . . .
H35C H 0.904912 0.712430 0.448225 0.224 Uiso 1 1 calc R U . . .
O16 O 1.0750(3) 0.5800(2) 0.3677(3) 0.0958(15) Uani 1 1 d . . . . .
N4 N 1.0289(5) 0.6785(3) 0.3077(4) 0.107(2) Uani 1 1 d . . . . .
C36 C 1.0207(7) 0.6177(5) 0.3197(6) 0.116(3) Uani 1 1 d . . . . .
C37 C 0.9286(5) 0.5848(4) 0.2621(6) 0.123(3) Uani 1 1 d . . . . .
H37A H 0.871228 0.608512 0.270331 0.184 Uiso 1 1 calc R U . . .
H37B H 0.923672 0.536457 0.274757 0.184 Uiso 1 1 calc R U . . .
H37C H 0.935486 0.589556 0.206483 0.184 Uiso 1 1 calc R U . . .
C38 C 0.9679(5) 0.7290(3) 0.2572(5) 0.101(3) Uani 1 1 d . . . . .
H38A H 0.918034 0.705121 0.220729 0.152 Uiso 1 1 calc R U . . .
H38B H 1.006550 0.755439 0.226609 0.152 Uiso 1 1 calc R U . . .
H38C H 0.939115 0.759665 0.291080 0.152 Uiso 1 1 calc R U . . .
C39 C 1.1207(5) 0.7111(4) 0.3650(5) 0.108(3) Uani 1 1 d . . . . .
H39A H 1.100640 0.734092 0.409877 0.162 Uiso 1 1 calc R U . . .
H39B H 1.151077 0.743989 0.334814 0.162 Uiso 1 1 calc R U . . .
H39C H 1.165647 0.674866 0.384860 0.162 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 O1 2.101(3) . ?
Mn1 O4 2.215(3) 4_576 ?
Mn1 O5 2.181(3) 2_655 ?
Mn1 O6 2.283(3) 4_576 ?
Mn1 O10 2.176(3) 2_655 ?
Mn1 O13 2.132(4) . ?
Mn2 O2 2.127(3) . ?
Mn2 O4 2.200(3) 4_576 ?
Mn2 O6 2.229(3) 2_655 ?
Mn2 O9 2.215(3) 4_576 ?
Mn2 O14 2.171(4) . ?
Mn2 O17 2.174(3) . ?
O1 C1 1.258(5) . ?
O2 C1 1.244(5) . ?
O3 C4 1.397(5) . ?
O3 C8 1.390(5) . ?
O4 C14 1.287(5) . ?
O5 C14 1.238(4) . ?
O6 C15 1.281(5) . ?
O7 C15 1.237(5) . ?
O8 C6 1.393(5) . ?
O8 C16 1.373(5) . ?
O9 C22 1.249(5) . ?
O10 C22 1.272(5) . ?
O11 H11 0.8200 . ?
O11 C23 1.289(7) . ?
O12 C23 1.212(6) . ?
O13 C24 1.187(7) . ?
O14 C28 1.211(6) . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8509 . ?
N1 C24 1.243(7) . ?
N1 C26 1.452(9) . ?
N1 C27 1.584(10) . ?
N2 C28 1.283(7) . ?
N2 C30 1.445(8) . ?
N2 C31 1.482(9) . ?
C1 C2 1.509(6) . ?
C2 C3 1.389(5) . ?
C2 C7 1.389(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(6) . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(6) . ?
C6 C7 1.386(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(6) . ?
C8 C13 1.386(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(6) . ?
C10 C11 1.397(5) . ?
C10 C14 1.490(6) . ?
C11 C12 1.387(6) . ?
C11 C15 1.507(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(7) . ?
C13 H13 0.9300 . ?
C16 C17 1.375(6) . ?
C16 C21 1.393(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(6) . ?
C18 C19 1.421(5) . ?
C18 C22 1.516(6) . ?
C19 C20 1.403(7) . ?
C19 C23 1.505(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.363(6) . ?
C21 H21 0.9300 . ?
C24 C25 1.566(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.542(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O15 C32 1.275(8) . ?
N3 C32 1.175(7) . ?
N3 C34 1.512(7) . ?
N3 C35 1.607(7) . ?
C32 C33 1.518(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O16 C36 1.239(8) . ?
N4 C36 1.198(9) . ?
N4 C38 1.461(8) . ?
N4 C39 1.591(9) . ?
C36 C37 1.599(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O4 90.22(11) . 4_576 ?
O1 Mn1 O5 87.26(12) . 2_655 ?
O1 Mn1 O6 168.81(13) . 4_576 ?
O1 Mn1 O10 100.95(13) . 2_655 ?
O1 Mn1 O13 89.60(13) . . ?
O4 Mn1 O6 81.64(10) 4_576 4_576 ?
O5 Mn1 O4 89.90(11) 2_655 4_576 ?
O5 Mn1 O6 100.31(10) 2_655 4_576 ?
O10 Mn1 O4 165.13(11) 2_655 4_576 ?
O10 Mn1 O5 80.94(11) 2_655 2_655 ?
O10 Mn1 O6 88.46(12) 2_655 4_576 ?
O13 Mn1 O4 106.48(13) . 4_576 ?
O13 Mn1 O5 163.34(14) . 2_655 ?
O13 Mn1 O6 85.41(12) . 4_576 ?
O13 Mn1 O10 83.60(13) . 2_655 ?
O2 Mn2 O4 89.56(11) . 4_576 ?
O2 Mn2 O6 93.90(13) . 2_655 ?
O2 Mn2 O9 173.77(13) . 4_576 ?
O2 Mn2 O14 87.41(15) . . ?
O2 Mn2 O17 90.11(12) . . ?
O4 Mn2 O6 87.27(10) 4_576 2_655 ?
O4 Mn2 O9 91.86(11) 4_576 4_576 ?
O9 Mn2 O6 92.23(11) 4_576 2_655 ?
O14 Mn2 O4 90.20(13) . 4_576 ?
O14 Mn2 O6 177.14(13) . 2_655 ?
O14 Mn2 O9 86.52(15) . 4_576 ?
O14 Mn2 O17 96.01(13) . . ?
O17 Mn2 O4 173.77(12) . 4_576 ?
O17 Mn2 O6 86.54(11) . 2_655 ?
O17 Mn2 O9 89.14(12) . 4_576 ?
C1 O1 Mn1 134.1(3) . . ?
C1 O2 Mn2 135.8(3) . . ?
C8 O3 C4 119.8(3) . . ?
Mn2 O4 Mn1 124.52(13) 4_575 4_575 ?
C14 O4 Mn1 112.5(2) . 4_575 ?
C14 O4 Mn2 120.3(2) . 4_575 ?
C14 O5 Mn1 127.7(3) . 2_645 ?
Mn2 O6 Mn1 108.36(13) 2_645 4_575 ?
C15 O6 Mn1 125.5(2) . 4_575 ?
C15 O6 Mn2 124.6(2) . 2_645 ?
C16 O8 C6 118.7(3) . . ?
C22 O9 Mn2 139.2(3) . 4_575 ?
C22 O10 Mn1 126.8(3) . 2_645 ?
C23 O11 H11 109.5 . . ?
C24 O13 Mn1 151.6(4) . . ?
C28 O14 Mn2 139.5(4) . . ?
Mn2 O17 H17A 109.4 . . ?
Mn2 O17 H17B 109.2 . . ?
H17A O17 H17B 104.5 . . ?
C24 N1 C26 135.4(8) . . ?
C24 N1 C27 109.2(7) . . ?
C26 N1 C27 115.3(6) . . ?
C28 N2 C30 127.1(7) . . ?
C28 N2 C31 115.7(6) . . ?
C30 N2 C31 117.2(7) . . ?
O1 C1 C2 115.2(4) . . ?
O2 C1 O1 127.1(4) . . ?
O2 C1 C2 117.6(4) . . ?
C3 C2 C1 119.8(4) . . ?
C7 C2 C1 120.3(4) . . ?
C7 C2 C3 119.8(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 O3 116.2(4) . . ?
C5 C4 O3 121.6(4) . . ?
C5 C4 C3 121.8(4) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.5(4) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 O8 120.8(4) . . ?
C5 C6 C7 121.4(4) . . ?
C7 C6 O8 117.7(4) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.3(4) . . ?
C6 C7 H7 120.3 . . ?
C9 C8 O3 124.0(4) . . ?
C9 C8 C13 121.7(4) . . ?
C13 C8 O3 114.4(4) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 C14 117.0(3) . . ?
C11 C10 C14 122.5(4) . . ?
C10 C11 C15 120.9(4) . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 C15 120.6(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 H13 120.7 . . ?
C12 C13 C8 118.7(4) . . ?
C12 C13 H13 120.7 . . ?
O4 C14 C10 117.0(3) . . ?
O5 C14 O4 123.9(4) . . ?
O5 C14 C10 119.1(4) . . ?
O6 C15 C11 117.5(4) . . ?
O7 C15 O6 124.9(4) . . ?
O7 C15 C11 117.6(4) . . ?
O8 C16 C17 124.3(4) . . ?
O8 C16 C21 116.0(4) . . ?
C17 C16 C21 119.7(4) . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.7(4) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 118.3(4) . . ?
C17 C18 C22 114.2(4) . . ?
C19 C18 C22 127.4(4) . . ?
C18 C19 C23 129.7(5) . . ?
C20 C19 C18 116.9(4) . . ?
C20 C19 C23 113.3(4) . . ?
C19 C20 H20 117.9 . . ?
C21 C20 C19 124.2(4) . . ?
C21 C20 H20 117.9 . . ?
C16 C21 H21 120.9 . . ?
C20 C21 C16 118.1(5) . . ?
C20 C21 H21 120.9 . . ?
O9 C22 O10 123.8(4) . . ?
O9 C22 C18 117.3(4) . . ?
O10 C22 C18 118.9(4) . . ?
O11 C23 C19 121.3(4) . . ?
O12 C23 O11 117.5(5) . . ?
O12 C23 C19 121.2(5) . . ?
O13 C24 N1 130.2(8) . . ?
O13 C24 C25 118.5(6) . . ?
N1 C24 C25 111.3(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O14 C28 N2 126.7(6) . . ?
O14 C28 C29 117.4(6) . . ?
N2 C28 C29 115.9(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 N3 C34 129.6(7) . . ?
C32 N3 C35 116.5(7) . . ?
C34 N3 C35 113.9(7) . . ?
O15 C32 C33 124.2(8) . . ?
N3 C32 O15 122.5(8) . . ?
N3 C32 C33 113.3(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 N4 C38 133.2(8) . . ?
C36 N4 C39 112.2(8) . . ?
C38 N4 C39 114.4(6) . . ?
O16 C36 C37 119.7(8) . . ?
N4 C36 O16 128.0(11) . . ?
N4 C36 C37 112.3(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 -2.6(8) . . . . ?
Mn1 O1 C1 C2 176.4(3) . . . . ?
Mn1 O4 C14 O5 107.9(4) 4_575 . . . ?
Mn1 O4 C14 C10 -74.8(4) 4_575 . . . ?
Mn1 O5 C14 O4 -12.4(6) 2_645 . . . ?
Mn1 O5 C14 C10 170.4(3) 2_645 . . . ?
Mn1 O6 C15 O7 126.1(4) 4_575 . . . ?
Mn1 O6 C15 C11 -54.9(5) 4_575 . . . ?
Mn1 O10 C22 O9 -33.5(6) 2_645 . . . ?
Mn1 O10 C22 C18 143.8(3) 2_645 . . . ?
Mn1 O13 C24 N1 163.9(5) . . . . ?
Mn1 O13 C24 C25 -13.5(12) . . . . ?
Mn2 O2 C1 O1 43.8(8) . . . . ?
Mn2 O2 C1 C2 -135.2(4) . . . . ?
Mn2 O4 C14 O5 -54.2(5) 4_575 . . . ?
Mn2 O4 C14 C10 123.2(3) 4_575 . . . ?
Mn2 O6 C15 O7 -38.3(6) 2_645 . . . ?
Mn2 O6 C15 C11 140.8(3) 2_645 . . . ?
Mn2 O9 C22 O10 -5.0(7) 4_575 . . . ?
Mn2 O9 C22 C18 177.6(3) 4_575 . . . ?
Mn2 O14 C28 N2 -137.2(6) . . . . ?
Mn2 O14 C28 C29 42.1(9) . . . . ?
O1 C1 C2 C3 7.2(7) . . . . ?
O1 C1 C2 C7 -170.3(4) . . . . ?
O2 C1 C2 C3 -173.7(5) . . . . ?
O2 C1 C2 C7 8.8(7) . . . . ?
O3 C4 C5 C6 -175.4(4) . . . . ?
O3 C8 C9 C10 -179.5(4) . . . . ?
O3 C8 C13 C12 179.5(4) . . . . ?
O8 C6 C7 C2 -176.2(4) . . . . ?
O8 C16 C17 C18 179.5(4) . . . . ?
O8 C16 C21 C20 -178.5(4) . . . . ?
C1 C2 C3 C4 -175.9(4) . . . . ?
C1 C2 C7 C6 175.5(4) . . . . ?
C2 C3 C4 O3 174.1(4) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C2 C7 C6 -2.0(7) . . . . ?
C3 C4 C5 C6 -2.2(7) . . . . ?
C4 O3 C8 C9 -6.3(6) . . . . ?
C4 O3 C8 C13 174.7(4) . . . . ?
C4 C5 C6 O8 178.2(4) . . . . ?
C4 C5 C6 C7 1.8(7) . . . . ?
C5 C6 C7 C2 0.3(7) . . . . ?
C6 O8 C16 C17 18.2(6) . . . . ?
C6 O8 C16 C21 -164.0(4) . . . . ?
C7 C2 C3 C4 1.6(7) . . . . ?
C8 O3 C4 C3 119.3(5) . . . . ?
C8 O3 C4 C5 -67.2(6) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C8 C9 C10 C14 -179.5(4) . . . . ?
C9 C8 C13 C12 0.4(7) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C9 C10 C11 C15 177.9(4) . . . . ?
C9 C10 C14 O4 -83.0(5) . . . . ?
C9 C10 C14 O5 94.4(5) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C10 C11 C15 O6 -17.2(6) . . . . ?
C10 C11 C15 O7 161.9(4) . . . . ?
C11 C10 C14 O4 96.5(5) . . . . ?
C11 C10 C14 O5 -86.1(5) . . . . ?
C11 C12 C13 C8 -0.7(7) . . . . ?
C12 C11 C15 O6 161.9(4) . . . . ?
C12 C11 C15 O7 -19.0(6) . . . . ?
C13 C8 C9 C10 -0.6(6) . . . . ?
C14 C10 C11 C12 179.3(4) . . . . ?
C14 C10 C11 C15 -1.6(6) . . . . ?
C15 C11 C12 C13 -178.0(4) . . . . ?
C16 O8 C6 C5 60.1(6) . . . . ?
C16 O8 C6 C7 -123.4(5) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C16 C17 C18 C22 176.4(4) . . . . ?
C17 C16 C21 C20 -0.7(7) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C17 C18 C19 C23 -177.5(4) . . . . ?
C17 C18 C22 O9 17.0(6) . . . . ?
C17 C18 C22 O10 -160.5(4) . . . . ?
C18 C19 C20 C21 2.1(7) . . . . ?
C18 C19 C23 O11 -9.2(9) . . . . ?
C18 C19 C23 O12 170.6(5) . . . . ?
C19 C18 C22 O9 -165.8(4) . . . . ?
C19 C18 C22 O10 16.7(6) . . . . ?
C19 C20 C21 C16 -1.4(7) . . . . ?
C20 C19 C23 O11 174.1(6) . . . . ?
C20 C19 C23 O12 -6.2(7) . . . . ?
C21 C16 C17 C18 1.9(7) . . . . ?
C22 C18 C19 C20 -177.9(4) . . . . ?
C22 C18 C19 C23 5.4(7) . . . . ?
C23 C19 C20 C21 179.3(4) . . . . ?
C26 N1 C24 O13 -174.6(8) . . . . ?
C26 N1 C24 C25 2.9(12) . . . . ?
C27 N1 C24 O13 2.9(10) . . . . ?
C27 N1 C24 C25 -179.6(6) . . . . ?
C30 N2 C28 O14 179.6(8) . . . . ?
C30 N2 C28 C29 0.2(11) . . . . ?
C31 N2 C28 O14 -1.7(11) . . . . ?
C31 N2 C28 C29 178.9(7) . . . . ?
C34 N3 C32 O15 179.4(3) . . . . ?
C34 N3 C32 C33 -0.3(4) . . . . ?
C35 N3 C32 O15 0.5(3) . . . . ?
C35 N3 C32 C33 -179.2(4) . . . . ?
C38 N4 C36 O16 -175.7(8) . . . . ?
C38 N4 C36 C37 6.6(13) . . . . ?
C39 N4 C36 O16 -2.2(12) . . . . ?
C39 N4 C36 C37 -179.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
