# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mnmofsandbath72h
_database_code_depnum_ccdc_archive 'CCDC 2221561'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-23 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Mn N4 O5'
_chemical_formula_sum            'C25 H24 Mn N4 O5'
_chemical_formula_weight         515.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H75N4O4Mn3
_chemical_oxdiff_usercomment     'cubic crystal'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.8278(3)
_cell_length_b                   14.7244(3)
_cell_length_c                   7.7390(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.831(2)
_cell_angle_gamma                90
_cell_volume                     2368.07(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11405
_cell_measurement_temperature    299.6(7)
_cell_measurement_theta_max      28.9540
_cell_measurement_theta_min      3.9000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.143
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            41137
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.413
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.6(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  61.00   1.00   25.00    --   18.87 -99.00  30.00   86
  2  ω    -50.00  40.00   1.00   25.00    --   18.87 -57.00  90.00   90
  3  ω    -25.00  61.00   1.00   25.00    --   18.87 -99.00 -90.00   86
  4  ω    -25.00  61.00   1.00   25.00    --   18.87 -99.00-180.00   86
  5  ω    -88.00   2.00   1.00   25.00    --  -19.50 -57.00-150.00   90
  6  ω    -88.00   2.00   1.00   25.00    --  -19.50 -57.00   0.00   90
  7  ω    -41.00  49.00   1.00   25.00    --  -19.50  57.00   0.00   90
  8  ω    -90.00  11.00   1.00   25.00    --  -19.50 -77.00 -30.00  101
  9  ω    -90.00  11.00   1.00   25.00    --  -19.50 -77.00 120.00  101
 10  ω    -25.00  61.00   1.00   25.00    --   18.87 -99.00 -30.00   86
 11  ω    -50.00  40.00   1.00   25.00    --   18.87 -57.00-120.00   90
 12  ω    -25.00  61.00   1.00   25.00    --   18.87 -99.00  60.00   86
 13  ω    -50.00  51.00   1.00   25.00    --  -19.50  77.00 150.00  101
 14  ω    -41.00  49.00   1.00   25.00    --  -19.50  57.00-180.00   90
 15  ω    -90.00  11.00   1.00   25.00    --  -19.50 -77.00 150.00  101
 16  ω    -25.00  22.00   1.00   25.00    --  -19.50 -99.00-150.00   47
 17  ω    -54.00  92.00   1.00   25.00    --   18.87   0.00-150.00  146
 18  ω    -54.00  92.00   1.00   25.00    --   18.87   0.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0314335000
_diffrn_orient_matrix_UB_12      0.0148904000
_diffrn_orient_matrix_UB_13      -0.0160298000
_diffrn_orient_matrix_UB_21      0.0039288000
_diffrn_orient_matrix_UB_22      -0.0383568000
_diffrn_orient_matrix_UB_23      -0.0537435000
_diffrn_orient_matrix_UB_31      -0.0126989000
_diffrn_orient_matrix_UB_32      0.0250433000
_diffrn_orient_matrix_UB_33      -0.0727684000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2434
_reflns_number_total             3106
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.042
_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)+(0.0420P)²+1.2323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Mn1-H30A \\sim Mn1-H30B
 with sigma of 0.02
3. Others
 Fixed Sof: H30A(0.5) H30B(0.5) H1A(0.5) H1B(0.5)
4.a Free rotating group:
 O30(H30A,H30B)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23), C26(H26), C22(H22)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_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 0.500000 0.42281(2) 0.250000 0.02703(11) Uani 1 2 d DS T P . .
O28 O 0.54914(5) 0.58750(8) 0.51694(15) 0.0344(3) Uani 1 1 d . . . . .
O30 O 0.500000 0.27937(12) 0.250000 0.0513(5) Uani 1 2 d GS T P . .
H30A H 0.483033 0.245528 0.323380 0.077 Uiso 0.5 1 d DG U P . .
H30B H 0.504209 0.245144 0.163055 0.077 Uiso 0.5 1 d DG U P . .
O29 O 0.58430(6) 0.46954(11) 0.3731(2) 0.0610(4) Uani 1 1 d . . . . .
N11 N 0.94860(6) 0.71649(8) 0.67046(16) 0.0261(3) Uani 1 1 d . . . . .
N12 N 0.95943(6) 0.67322(9) 0.52032(17) 0.0312(3) Uani 1 1 d . . . . .
C24 C 0.66186(7) 0.56229(10) 0.51748(19) 0.0273(3) Uani 1 1 d . . . . .
C27 C 0.59314(7) 0.53795(12) 0.4678(2) 0.0311(3) Uani 1 1 d . . . . .
C14 C 0.85877(7) 0.64393(10) 0.5993(2) 0.0268(3) Uani 1 1 d . . . . .
C1 C 1.000000 0.77159(14) 0.750000 0.0268(4) Uani 1 2 d S T P . .
H1A H 1.017131 0.810346 0.662765 0.032 Uiso 0.5 1 calc R U P . .
H1B H 0.982869 0.810345 0.837236 0.032 Uiso 0.5 1 calc R U P . .
C15 C 0.88892(7) 0.70088(10) 0.7227(2) 0.0271(3) Uani 1 1 d . . . . .
C25 C 0.71122(7) 0.50511(11) 0.4746(2) 0.0328(4) Uani 1 1 d . . . . .
H25 H 0.701421 0.449692 0.421571 0.039 Uiso 1 1 calc R U . . .
C23 C 0.67736(7) 0.64350(10) 0.6008(2) 0.0295(3) Uani 1 1 d . . . . .
H23 H 0.644748 0.681219 0.635265 0.035 Uiso 1 1 calc R U . . .
C21 C 0.79115(7) 0.61314(11) 0.58501(19) 0.0269(3) Uani 1 1 d . . . . .
C13 C 0.90516(7) 0.62848(11) 0.4774(2) 0.0313(3) Uani 1 1 d . . . . .
C26 C 0.77468(7) 0.52946(11) 0.5097(2) 0.0319(3) Uani 1 1 d . . . . .
H26 H 0.807071 0.489424 0.482784 0.038 Uiso 1 1 calc R U . . .
C22 C 0.74104(7) 0.66883(10) 0.6331(2) 0.0300(3) Uani 1 1 d . . . . .
H22 H 0.750642 0.723890 0.687768 0.036 Uiso 1 1 calc R U . . .
C17 C 0.86635(9) 0.74059(15) 0.8840(2) 0.0486(5) Uani 1 1 d . . . . .
H17A H 0.900368 0.737882 0.973857 0.073 Uiso 1 1 calc R U . . .
H17B H 0.829949 0.706859 0.918846 0.073 Uiso 1 1 calc R U . . .
H17C H 0.854119 0.802733 0.863630 0.073 Uiso 1 1 calc R U . . .
C16 C 0.90064(11) 0.57536(16) 0.3125(3) 0.0597(6) Uani 1 1 d . . . . .
H16A H 0.933023 0.596003 0.239009 0.090 Uiso 1 1 calc R U . . .
H16B H 0.858854 0.583886 0.254597 0.090 Uiso 1 1 calc R U . . .
H16C H 0.907138 0.512076 0.337816 0.090 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 O28 2.1379(12) 6_565 ?
Mn1 O28 2.1379(12) 5_666 ?
Mn1 O30 2.1121(17) . ?
Mn1 O29 2.0592(12) . ?
Mn1 O29 2.0591(12) 2_655 ?
O28 C27 1.250(2) . ?
O30 H30A 0.85(2) 2_655 ?
O30 H30A 0.8500 . ?
O30 H30B 0.8499 . ?
O30 H30B 0.85(2) 2_655 ?
O29 C27 1.252(2) . ?
N11 N12 1.3572(18) . ?
N11 C1 1.4475(16) . ?
N11 C15 1.3523(19) . ?
N12 C13 1.3310(19) . ?
C24 C27 1.5003(19) . ?
C24 C25 1.386(2) . ?
C24 C23 1.386(2) . ?
C14 C15 1.389(2) . ?
C14 C21 1.477(2) . ?
C14 C13 1.413(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C15 C17 1.483(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.384(2) . ?
C21 C26 1.396(2) . ?
C21 C22 1.397(2) . ?
C13 C16 1.495(2) . ?
C26 H26 0.9300 . ?
C22 H22 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O28 Mn1 O28 171.86(6) 6_565 5_666 ?
O30 Mn1 O28 85.93(3) . 6_565 ?
O30 Mn1 O28 85.93(3) . 5_666 ?
O29 Mn1 O28 88.43(5) 2_655 5_666 ?
O29 Mn1 O28 94.29(5) 2_655 6_565 ?
O29 Mn1 O28 88.43(5) . 6_565 ?
O29 Mn1 O28 94.29(5) . 5_666 ?
O29 Mn1 O30 109.52(5) . . ?
O29 Mn1 O30 109.52(5) 2_655 . ?
O29 Mn1 O29 140.95(10) 2_655 . ?
C27 O28 Mn1 128.11(10) . 5_666 ?
Mn1 O30 H30A 125.9(5) . 2_655 ?
Mn1 O30 H30A 125.9 . . ?
Mn1 O30 H30B 126.4(5) . 2_655 ?
Mn1 O30 H30B 126.4 . . ?
H30A O30 H30A 108.2 . 2_655 ?
H30A O30 H30B 104.5 . . ?
H30A O30 H30B 104.5 2_655 2_655 ?
H30A O30 H30B 18.9 . 2_655 ?
H30B O30 H30A 18.9 . 2_655 ?
H30B O30 H30B 107.3 . 2_655 ?
C27 O29 Mn1 128.85(12) . . ?
N12 N11 C1 117.82(11) . . ?
C15 N11 N12 112.64(12) . . ?
C15 N11 C1 129.53(11) . . ?
C13 N12 N11 105.01(13) . . ?
C25 C24 C27 120.24(14) . . ?
C25 C24 C23 118.81(13) . . ?
C23 C24 C27 120.91(14) . . ?
O28 C27 O29 124.42(14) . . ?
O28 C27 C24 119.26(14) . . ?
O29 C27 C24 116.27(14) . . ?
C15 C14 C21 128.47(14) . . ?
C15 C14 C13 104.97(13) . . ?
C13 C14 C21 126.27(14) . . ?
N11 C1 N11 111.81(16) 2_756 . ?
N11 C1 H1A 109.3 2_756 . ?
N11 C1 H1A 109.3 . . ?
N11 C1 H1B 109.3 2_756 . ?
N11 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N11 C15 C14 106.22(13) . . ?
N11 C15 C17 122.29(14) . . ?
C14 C15 C17 131.49(15) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.76(15) . . ?
C26 C25 H25 119.6 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.45(15) . . ?
C22 C23 H23 119.8 . . ?
C26 C21 C14 120.60(14) . . ?
C26 C21 C22 117.52(13) . . ?
C22 C21 C14 121.69(14) . . ?
N12 C13 C14 111.15(14) . . ?
N12 C13 C16 118.42(15) . . ?
C14 C13 C16 130.36(15) . . ?
C25 C26 C21 121.15(15) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C23 C22 C21 121.17(14) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 O28 C27 O29 92.5(2) 5_666 . . . ?
Mn1 O28 C27 C24 -90.12(17) 5_666 . . . ?
Mn1 O29 C27 O28 6.4(3) . . . . ?
Mn1 O29 C27 C24 -171.10(12) . . . . ?
N11 N12 C13 C14 0.78(18) . . . . ?
N11 N12 C13 C16 178.12(16) . . . . ?
N12 N11 C1 N11 -73.52(11) . . . 2_756 ?
N12 N11 C15 C14 -0.01(17) . . . . ?
N12 N11 C15 C17 179.59(15) . . . . ?
C24 C25 C26 C21 -1.7(3) . . . . ?
C24 C23 C22 C21 -0.8(2) . . . . ?
C27 C24 C25 C26 175.84(15) . . . . ?
C27 C24 C23 C22 -174.56(14) . . . . ?
C14 C21 C26 C25 -171.30(15) . . . . ?
C14 C21 C22 C23 172.52(14) . . . . ?
C1 N11 N12 C13 179.97(13) . . . . ?
C1 N11 C15 C14 179.48(14) . . . . ?
C1 N11 C15 C17 -0.9(3) . . . . ?
C15 N11 N12 C13 -0.48(17) . . . . ?
C15 N11 C1 N11 107.02(16) . . . 2_756 ?
C15 C14 C21 C26 -151.18(16) . . . . ?
C15 C14 C21 C22 33.9(2) . . . . ?
C15 C14 C13 N12 -0.79(18) . . . . ?
C15 C14 C13 C16 -177.73(19) . . . . ?
C25 C24 C27 O28 175.58(15) . . . . ?
C25 C24 C27 O29 -6.8(2) . . . . ?
C25 C24 C23 C22 3.0(2) . . . . ?
C23 C24 C27 O28 -6.9(2) . . . . ?
C23 C24 C27 O29 170.75(16) . . . . ?
C23 C24 C25 C26 -1.8(2) . . . . ?
C21 C14 C15 N11 -173.61(14) . . . . ?
C21 C14 C15 C17 6.9(3) . . . . ?
C21 C14 C13 N12 173.45(14) . . . . ?
C21 C14 C13 C16 -3.5(3) . . . . ?
C13 C14 C15 N11 0.46(17) . . . . ?
C13 C14 C15 C17 -179.08(18) . . . . ?
C13 C14 C21 C26 35.9(2) . . . . ?
C13 C14 C21 C22 -138.99(17) . . . . ?
C26 C21 C22 C23 -2.6(2) . . . . ?
C22 C21 C26 C25 3.8(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 1.024
_oxdiff_exptl_absorpt_empirical_full_min 0.965
####################################################################### 
# 
# 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_mn_l2_petal-100k_2_auto
_database_code_depnum_ccdc_archive 'CCDC 2221562'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-23 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10.5 H9 Mn0.5 N2 O3'
_chemical_formula_sum            'C10.50 H9 Mn0.50 N2 O3'
_chemical_formula_weight         238.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         MnC10H10O4N4
_chemical_oxdiff_usercomment     '24Mn27L24DMF2H2O_24h_white_flower in corner'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.3665(10)
_cell_length_b                   4.5514(2)
_cell_length_c                   21.1136(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.761(5)
_cell_angle_gamma                90
_cell_volume                     1916.06(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6730
_cell_measurement_theta_min      4.2630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9310
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.296
_diffrn_reflns_theta_min         4.278
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  67.00   0.50    0.07    --  104.72 -57.00-180.00   68
  2  ω     33.00  67.00   0.50    0.07    --  104.72 -57.00-120.00   68
  3  ω     33.00  67.00   0.50    0.07    --  104.72 -57.00  30.00   68
  4  ω     33.00  67.00   0.50    0.07    --  104.72 -57.00  60.00   68
  5  ω    -24.00  35.00   0.50    0.05    --   48.77 -34.00 147.00  118
  6  ω    -25.00  16.00   0.50    0.05    --   48.77 -19.00  30.00   82
  7  ω     39.00 121.00   0.50    0.05    --   48.77  38.00  30.00  164
  8  ω     94.00 178.00   0.50    0.07    --  104.72  19.00   0.00  168
  9  ω     94.00 178.00   0.50    0.07    --  104.72  34.00 -54.00  168
 10  ω     39.00 123.00   0.50    0.05    --   48.77  34.00 -54.00  168
 11  ω    -16.00  26.00   0.50    0.05    --  -48.77  19.00  90.00   84
 12  ω    -67.00 -18.00   0.50    0.07    --  -90.00  57.00 120.00   98
 13  ω    -67.00 -18.00   0.50    0.07    --  -90.00  57.00 -90.00   98
 14  ω    -35.00  25.00   0.50    0.05    --  -48.77  34.00 -54.00  120
 15  ω     34.00 111.00   0.50    0.07    --  104.72-125.00  90.00  154
 16  ω     34.00 111.00   0.50    0.07    --  104.72-125.00 150.00  154
 17  ω   -121.00 -39.00   0.50    0.05    --  -48.77 -38.00  60.00  164
 18  ω   -122.00 -39.00   0.50    0.05    --  -48.77 -34.00 147.00  166
 19  ω   -121.00 -90.00   0.50    0.05    --  -48.77 -38.00   0.00   62
 20  ω   -121.00 -39.00   0.50    0.05    --  -48.77 -38.00-150.00  164
 21  ω   -161.00-110.00   0.50    0.07    --  -90.00 -77.00-120.00  102
 22  ω   -161.00-103.00   0.50    0.07    --  -90.00 -57.00  90.00  116
 23  ω   -163.00 -79.00   0.50    0.07    --  -90.00 -34.00 147.00  168
 24  ω   -121.00 -94.00   0.50    0.05    --  -48.77-125.00 120.00   54
;
_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      -0.0317972000
_diffrn_orient_matrix_UB_12      -0.1021311000
_diffrn_orient_matrix_UB_13      0.0564948000
_diffrn_orient_matrix_UB_21      -0.0623149000
_diffrn_orient_matrix_UB_22      -0.1080909000
_diffrn_orient_matrix_UB_23      -0.0485734000
_diffrn_orient_matrix_UB_31      0.0328256000
_diffrn_orient_matrix_UB_32      -0.3040450000
_diffrn_orient_matrix_UB_33      -0.0016975000
_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                1358
_reflns_number_total             1922
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.046
_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)+(0.0472P)²+4.3852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O17-H17A = O17-H17B
 0.87 with sigma of 0.02
 H17A-H17B
 1.38 with sigma of 0.04
 Mn1-H17A \\sim Mn1-H17B
 with sigma of 0.02
3. Others
 Fixed Sof: H13A(0.5) H13B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C3(H3), C12(H12), C6(H6), C7(H7)
;
_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 0.500000 0.000000 0.500000 0.0233(2) Uani 1 2 d DS . P . .
O16 O 0.51372(12) 0.6621(5) 0.42489(11) 0.0272(6) Uani 1 1 d . . . . .
O15 O 0.44727(12) 0.2679(6) 0.42297(11) 0.0270(6) Uani 1 1 d . . . . .
O17 O 0.40877(13) -0.2160(6) 0.51461(12) 0.0290(6) Uani 1 1 d D . . . .
H17A H 0.4193(16) -0.390(5) 0.5320(19) 0.044 Uiso 1 1 d D U . . .
H17B H 0.3823(15) -0.255(8) 0.4791(12) 0.044 Uiso 1 1 d D U . . .
N10 N 0.26185(15) 1.0513(6) 0.05764(13) 0.0251(7) Uani 1 1 d . . . . .
N11 N 0.21462(15) 0.8610(8) 0.06743(14) 0.0299(8) Uani 1 1 d . . . . .
C8 C 0.30601(17) 0.8349(8) 0.14924(16) 0.0215(8) Uani 1 1 d . . . . .
C2 C 0.34892(17) 0.7438(8) 0.21100(16) 0.0214(8) Uani 1 1 d . . . . .
C14 C 0.46454(17) 0.4984(8) 0.39790(17) 0.0231(8) Uani 1 1 d . . . . .
C5 C 0.42546(17) 0.5864(8) 0.33245(16) 0.0217(8) Uani 1 1 d . . . . .
C9 C 0.31711(18) 1.0399(8) 0.10552(16) 0.0255(8) Uani 1 1 d . . . . .
H9 H 0.356606 1.154297 0.108229 0.031 Uiso 1 1 calc R U . . .
C4 C 0.44785(18) 0.8024(9) 0.29560(17) 0.0269(9) Uani 1 1 d . . . . .
H4 H 0.488974 0.900668 0.311908 0.032 Uiso 1 1 calc R U . . .
C3 C 0.41069(18) 0.8758(9) 0.23522(17) 0.0272(9) Uani 1 1 d . . . . .
H3 H 0.427568 1.018633 0.209860 0.033 Uiso 1 1 calc R U . . .
C12 C 0.24148(18) 0.7297(9) 0.12260(17) 0.0291(9) Uani 1 1 d . . . . .
H12 H 0.219512 0.580730 0.142011 0.035 Uiso 1 1 calc R U . . .
C6 C 0.36559(19) 0.4461(9) 0.30790(18) 0.0291(9) Uani 1 1 d . . . . .
H6 H 0.350534 0.292915 0.331999 0.035 Uiso 1 1 calc R U . . .
C7 C 0.32723(19) 0.5266(9) 0.24843(17) 0.0291(9) Uani 1 1 d . . . . .
H7 H 0.285456 0.432071 0.232947 0.035 Uiso 1 1 calc R U . . .
C13 C 0.250000 1.2335(12) 0.000000 0.0311(13) Uani 1 2 d S T P . .
H13A H 0.210597 1.361203 -0.000216 0.037 Uiso 0.5 1 calc R U P . .
H13B H 0.289402 1.361210 0.000216 0.037 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O16 2.267(3) 1_545 ?
Mn1 O16 2.267(3) 5_666 ?
Mn1 O15 2.138(2) 5_656 ?
Mn1 O15 2.139(2) . ?
Mn1 O17 2.179(3) . ?
Mn1 O17 2.179(3) 5_656 ?
O16 C14 1.285(4) . ?
O15 C14 1.257(4) . ?
O17 H17A 0.879(18) . ?
O17 H17B 0.849(18) . ?
N10 N11 1.342(4) . ?
N10 C9 1.352(4) . ?
N10 C13 1.452(4) . ?
N11 C12 1.324(5) . ?
C8 C2 1.474(5) . ?
C8 C9 1.364(5) . ?
C8 C12 1.404(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.392(5) . ?
C14 C5 1.502(5) . ?
C5 C4 1.387(5) . ?
C5 C6 1.381(5) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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
O16 Mn1 O16 180.0 5_666 1_545 ?
O15 Mn1 O16 88.24(9) . 1_545 ?
O15 Mn1 O16 88.24(9) 5_656 5_666 ?
O15 Mn1 O16 91.76(9) 5_656 1_545 ?
O15 Mn1 O16 91.76(9) . 5_666 ?
O15 Mn1 O15 180.0 5_656 . ?
O15 Mn1 O17 86.88(9) . 5_656 ?
O15 Mn1 O17 86.88(9) 5_656 . ?
O15 Mn1 O17 93.12(9) . . ?
O15 Mn1 O17 93.12(9) 5_656 5_656 ?
O17 Mn1 O16 91.33(10) . 1_545 ?
O17 Mn1 O16 88.67(9) . 5_666 ?
O17 Mn1 O16 91.33(10) 5_656 5_666 ?
O17 Mn1 O16 88.67(9) 5_656 1_545 ?
O17 Mn1 O17 180.00(13) . 5_656 ?
C14 O16 Mn1 120.5(2) . 1_565 ?
C14 O15 Mn1 131.0(2) . . ?
Mn1 O17 H17A 109(2) . . ?
Mn1 O17 H17B 112(2) . . ?
H17A O17 H17B 104(3) . . ?
N11 N10 C9 112.0(3) . . ?
N11 N10 C13 119.7(3) . . ?
C9 N10 C13 128.3(3) . . ?
C12 N11 N10 104.3(3) . . ?
C9 C8 C2 129.9(3) . . ?
C9 C8 C12 103.5(3) . . ?
C12 C8 C2 126.6(3) . . ?
C3 C2 C8 122.1(3) . . ?
C7 C2 C8 120.2(3) . . ?
C7 C2 C3 117.7(3) . . ?
O16 C14 C5 118.2(3) . . ?
O15 C14 O16 123.8(3) . . ?
O15 C14 C5 118.0(3) . . ?
C4 C5 C14 122.1(3) . . ?
C6 C5 C14 118.9(3) . . ?
C6 C5 C4 118.9(3) . . ?
N10 C9 C8 107.7(3) . . ?
N10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
N11 C12 C8 112.6(3) . . ?
N11 C12 H12 123.7 . . ?
C8 C12 H12 123.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.5 . . ?
N10 C13 N10 110.3(4) 2 . ?
N10 C13 H13A 109.6 2 . ?
N10 C13 H13A 109.6 . . ?
N10 C13 H13B 109.6 2 . ?
N10 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?

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 O16 C14 O15 -82.3(4) 1_565 . . . ?
Mn1 O16 C14 C5 98.0(3) 1_565 . . . ?
Mn1 O15 C14 O16 -17.7(5) . . . . ?
Mn1 O15 C14 C5 162.0(2) . . . . ?
O16 C14 C5 C4 12.2(5) . . . . ?
O16 C14 C5 C6 -168.3(3) . . . . ?
O15 C14 C5 C4 -167.5(3) . . . . ?
O15 C14 C5 C6 11.9(5) . . . . ?
N10 N11 C12 C8 0.4(4) . . . . ?
N11 N10 C9 C8 -0.4(4) . . . . ?
N11 N10 C13 N10 -59.4(3) . . . 2 ?
C8 C2 C3 C4 175.0(3) . . . . ?
C8 C2 C7 C6 -177.3(4) . . . . ?
C2 C8 C9 N10 -177.8(3) . . . . ?
C2 C8 C12 N11 177.9(3) . . . . ?
C14 C5 C4 C3 179.5(3) . . . . ?
C14 C5 C6 C7 178.3(3) . . . . ?
C5 C4 C3 C2 2.5(6) . . . . ?
C5 C6 C7 C2 2.1(6) . . . . ?
C9 N10 N11 C12 0.0(4) . . . . ?
C9 N10 C13 N10 119.4(4) . . . 2 ?
C9 C8 C2 C3 2.4(6) . . . . ?
C9 C8 C2 C7 -180.0(4) . . . . ?
C9 C8 C12 N11 -0.7(4) . . . . ?
C4 C5 C6 C7 -2.3(6) . . . . ?
C3 C2 C7 C6 0.4(6) . . . . ?
C12 C8 C2 C3 -175.8(4) . . . . ?
C12 C8 C2 C7 1.9(6) . . . . ?
C12 C8 C9 N10 0.6(4) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C7 C2 C3 C4 -2.7(5) . . . . ?
C13 N10 N11 C12 179.0(3) . . . . ?
C13 N10 C9 C8 -179.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.574
_oxdiff_exptl_absorpt_empirical_full_min 0.763
####################################################################### 
# 
# 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_mn_l11_cube_auto_pl
_database_code_depnum_ccdc_archive 'CCDC 2221567'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-23 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-08-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 Mn2 N9 O11, 0.5(C6 H14 N2 O2), H2 O'
_chemical_formula_sum            'C24 H29 Mn2 N10 O13'
_chemical_formula_weight         775.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         Mn2C20H20O8N8
_chemical_oxdiff_usercomment     'big cube 2DMF 1.5H2O 6h 100C front of oven'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   22.1459(3)
_cell_length_b                   12.0673(2)
_cell_length_c                   12.5517(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3354.33(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3120
_cell_measurement_theta_min      3.9870
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    6.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17426
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         89.640
_diffrn_reflns_theta_min         3.992
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 111.00   0.50    1.97    --  106.92-124.00 120.00  152
  2  ω     38.00 104.00   0.50    1.97    --  106.92-125.00 -90.00  132
  3  ω    -16.00  26.00   0.50    0.49    --  -48.77  19.00-120.00   84
  4  ω    -16.00  26.00   0.50    0.49    --  -48.77  19.00-150.00   84
  5  ω    -79.00 -18.00   0.50    1.97    --  -90.00  89.00 -49.00  122
  6  ω    -86.00 -16.00   0.50    0.49    --  -48.77 125.00  90.00  140
  7  ω   -163.00 -79.00   0.50    1.97    --  -90.00 -34.00 -18.00  168
  8  ω   -121.00 -94.00   0.50    0.49    --  -48.77-125.00-180.00   54
  9  ω   -161.00-106.00   0.50    1.97    --  -90.00 -99.00 -90.00  110
 10  ω   -121.00 -58.00   0.50    0.49    --  -48.77-147.00 -44.00  126
 11  ω   -121.00 -94.00   0.50    0.49    --  -48.77-125.00 150.00   54
 12  ω     35.00  67.00   0.50    1.97    --  106.92 -57.00 -90.00   64
 13  ω     37.00  63.00   0.50    1.97    --  106.92 -57.00-120.00   52
 14  ω     35.00  67.00   0.50    1.97    --  106.92 -57.00  90.00   64
 15  ω     35.00  67.00   0.50    1.97    --  106.92 -57.00 120.00   64
;
_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      -0.0156239000
_diffrn_orient_matrix_UB_12      -0.0334751000
_diffrn_orient_matrix_UB_13      0.1193599000
_diffrn_orient_matrix_UB_21      -0.0259373000
_diffrn_orient_matrix_UB_22      -0.1059151000
_diffrn_orient_matrix_UB_23      -0.0436000000
_diffrn_orient_matrix_UB_31      0.0626415000
_diffrn_orient_matrix_UB_32      -0.0522485000
_diffrn_orient_matrix_UB_33      0.0118507000
_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                3405
_reflns_number_total             3530
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.193
_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)+(0.0591P)²+31.8420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3A,H3B} of O3
 At 1.5 times of:
  All C(H,H,H) groups, {H1A,H1B} of O1, All O(H) groups
2. Restrained distances
 N45-C47
 1.54 with sigma of 0.02
 N45-C46
 1.54 with sigma of 0.02
3. Restrained planarity
 C47, C46, N45, C44, O43
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C47 \\sim C46 \\sim N45 \\sim C44 \\sim O43: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O39 \\sim C40 \\sim N41 \\sim C41 \\sim C42: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(N45) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C47, C46, N45, C44, O43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O39, C40, N41, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H38(0.5) H41B(0.5) H41C(0.5) H44(0.5) O1(0.5)
 H1A(0.5) H1B(0.5) N45(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) H47A(0.5)
 H47B(0.5) H47C(0.5) H42B(0.5) H42C(0.5)
7.a Riding coordinates:
 C9(H9), C10(H10)
7.b Free rotating group:
 O1(H1A,H1B)
7.c Rotating group:
 O38(H38)
7.d Secondary CH2 refined with riding coordinates:
 O3(H3A,H3B)
7.e Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C42(H42A,H42B,
 H42C)
7.f Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C12(H12), C40(H40), C44(H44), C14(H14)
;
_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 0.12603(5) 0.250000 0.71101(10) 0.0174(3) Uani 1 2 d S T P . .
Mn2 Mn 0.21805(5) 0.250000 0.96019(10) 0.0167(3) Uani 1 2 d S T P . .
O3 O 0.1250(2) 0.250000 0.9031(4) 0.0197(11) Uani 1 2 d S T P . .
H3A H 0.103592 0.316518 0.929694 0.024 Uiso 0.5 1 calc R U P . .
H3B H 0.103592 0.183482 0.929694 0.024 Uiso 0.5 1 calc R U P . .
O27 O 0.0544(2) 0.0893(5) 0.8986(4) 0.0508(14) Uani 1 1 d . . . . .
O28 O 0.0598(3) 0.1284(6) 0.7192(4) 0.082(3) Uani 1 1 d . . . . .
O30 O 0.2414(2) 0.1163(4) 0.8625(4) 0.0381(11) Uani 1 1 d . . . . .
O31 O 0.1941(3) 0.1327(5) 0.6988(4) 0.0633(19) Uani 1 1 d . . . . .
O38 O 0.1252(3) 0.250000 0.5297(5) 0.0330(14) Uani 1 2 d S T P . .
H38 H 0.108033 0.318554 0.494967 0.049 Uiso 0.5 1 d R U P A 1
O39 O 0.3099(3) 0.250000 1.0229(6) 0.052(2) Uani 1 2 d S TU P . .
N1 N -0.2015(2) -0.3689(4) 0.8964(4) 0.0270(11) Uani 1 1 d . . . . .
N5 N -0.1851(2) -0.3472(4) 0.7898(4) 0.0281(11) Uani 1 1 d . . . . .
N11 N -0.0596(3) -0.1522(6) 0.7794(5) 0.0426(15) Uani 1 1 d . . . . .
N41 N 0.4085(5) 0.250000 1.0012(12) 0.108(6) Uani 1 2 d S TU P . .
C41 C 0.4618(7) 0.250000 0.9390(19) 0.158(11) Uani 1 2 d S TU P . .
H41A H 0.497131 0.250000 0.986011 0.238 Uiso 0.5 1 calc R U P B -1
H41B H 0.462580 0.183691 0.893946 0.238 Uiso 0.5 1 calc R U P B -1
H41C H 0.462581 0.316309 0.893946 0.238 Uiso 0.5 1 calc R U P B -1
C6 C -0.2048(3) -0.4217(5) 0.7190(5) 0.0334(15) Uani 1 1 d . . . . .
H6 H -0.198108 -0.423442 0.644243 0.040 Uiso 1 1 calc R U . . .
C7 C -0.2367(3) -0.4947(5) 0.7797(5) 0.0306(14) Uani 1 1 d . . . . .
C8 C -0.2342(3) -0.4569(5) 0.8884(5) 0.0339(15) Uani 1 1 d . . . . .
H8 H -0.254006 -0.492016 0.946383 0.041 Uiso 1 1 calc R U . . .
C9 C -0.1523(4) -0.250000 0.7611(8) 0.0286(19) Uani 1 2 d S T P . .
H9 H -0.146265 -0.250000 0.682083 0.034 Uiso 1 2 d R U P . .
C10 C -0.0914(4) -0.250000 0.8144(8) 0.034(2) Uani 1 2 d S T P . .
H10 H -0.095948 -0.250000 0.893622 0.041 Uiso 1 2 d R U P . .
C12 C -0.0262(3) -0.0877(5) 0.8422(6) 0.0337(14) Uani 1 1 d . . . . .
H12 H -0.021430 -0.091222 0.917328 0.040 Uiso 1 1 calc R U . . .
C13 C -0.0005(4) -0.0150(8) 0.7715(6) 0.062(3) Uani 1 1 d . . . . .
C26 C 0.0412(4) 0.0747(7) 0.7993(6) 0.050(2) Uani 1 1 d . . . . .
C29 C 0.2305(3) 0.0891(5) 0.7636(5) 0.0351(16) Uani 1 1 d . . . . .
C40 C 0.3576(5) 0.250000 0.9724(11) 0.059(3) Uani 1 2 d S TU P . .
H40 H 0.352635 0.250000 0.897202 0.071 Uiso 1 2 calc R U P . .
O43 O 0.2402(4) 0.250000 0.4520(7) 0.061(2) Uani 1 2 d S TU P . .
C44 C 0.2833(8) 0.250000 0.5121(16) 0.136(9) Uani 1 2 d S TU P . .
H44 H 0.275467 0.272081 0.583467 0.163 Uiso 0.5 1 calc R U P . .
O1 O 0.1217(8) 0.4872(16) 0.5136(15) 0.097(6) Uani 0.5 1 d G . P . .
H1A H 0.103336 0.465617 0.571352 0.146 Uiso 0.5 1 d G U P . .
H1B H 0.151396 0.440734 0.506119 0.146 Uiso 0.5 1 d G U P . .
N45 N 0.3414(10) 0.222(2) 0.489(2) 0.237(13) Uani 0.5 1 d D U P . .
C46 C 0.3502(15) 0.164(4) 0.380(3) 0.25(2) Uani 0.5 1 d D U P . .
H46A H 0.349360 0.083046 0.390566 0.381 Uiso 0.5 1 calc R U P . .
H46B H 0.317626 0.185292 0.331759 0.381 Uiso 0.5 1 calc R U P . .
H46C H 0.389162 0.185292 0.349805 0.381 Uiso 0.5 1 calc R U P . .
C47 C 0.3892(15) 0.250000 0.578(3) 0.36(2) Uani 1 2 d DS TU P . .
H47A H 0.405260 0.180997 0.607814 0.545 Uiso 0.5 1 calc R U P . .
H47B H 0.422214 0.293188 0.546763 0.545 Uiso 0.5 1 calc R U P . .
H47C H 0.369853 0.293188 0.634634 0.545 Uiso 0.5 1 calc R U P . .
N15 N -0.0584(5) -0.1264(8) 0.6714(7) 0.093(4) Uani 1 1 d . . . . .
C14 C -0.0229(7) -0.0419(12) 0.6679(8) 0.127(7) Uani 1 1 d . . . . .
H14 H -0.012948 -0.002568 0.604750 0.152 Uiso 1 1 calc R U . . .
C42 C 0.4104(14) 0.250000 1.113(2) 0.30(2) Uani 1 2 d S TU P . .
H42A H 0.452575 0.250000 1.136440 0.451 Uiso 0.5 1 calc R U P C -1
H42B H 0.390021 0.316309 1.139752 0.451 Uiso 0.5 1 calc R U P C -1
H42C H 0.390021 0.183691 1.139752 0.451 Uiso 0.5 1 calc R 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 O3 2.411(6) . ?
Mn1 O28 2.077(5) . ?
Mn1 O28 2.077(5) 8_565 ?
Mn1 O31 2.074(5) . ?
Mn1 O31 2.074(5) 8_565 ?
Mn1 O38 2.276(6) . ?
Mn2 O3 2.182(5) . ?
Mn2 O30 2.091(4) 8_565 ?
Mn2 O30 2.091(4) . ?
Mn2 O39 2.180(7) . ?
Mn2 N1 2.331(5) 5_557 ?
Mn2 N1 2.331(5) 4_557 ?
O3 H3A 0.9900 . ?
O3 H3B 0.9900 . ?
O27 C26 1.292(9) . ?
O28 C26 1.266(9) . ?
O30 C29 1.306(8) . ?
O31 C29 1.260(8) . ?
O38 H38 1.0098 . ?
O39 C40 1.232(13) . ?
N1 N5 1.412(7) . ?
N1 C8 1.289(7) . ?
N5 C6 1.338(7) . ?
N5 C9 1.426(7) . ?
N11 C10 1.442(8) . ?
N11 C12 1.331(9) . ?
N11 N15 1.392(10) . ?
N41 C41 1.415(19) . ?
N41 C40 1.186(16) . ?
N41 C42 1.40(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.362(8) . ?
C7 C8 1.439(8) . ?
C7 C29 1.457(7) 3_446 ?
C8 H8 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.505(13) . ?
C10 H10 0.9999 . ?
C12 H12 0.9500 . ?
C12 C13 1.372(10) . ?
C13 C26 1.465(10) . ?
C13 C14 1.428(13) . ?
C40 H40 0.9500 . ?
O43 C44 1.216(19) . ?
C44 H44 0.9500 8_565 ?
C44 H44 0.9500 . ?
C44 N45 1.36(3) . ?
O1 H1A 0.8707 . ?
O1 H1B 0.8695 . ?
N45 N45 0.67(5) 8_565 ?
N45 C46 1.95(4) 8_565 ?
N45 C46 1.552(19) . ?
N45 C47 1.573(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 8_565 ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 8_565 ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 H47C 0.9800 8_565 ?
N15 C14 1.288(12) . ?
C14 H14 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O28 Mn1 O3 86.79(18) 8_565 . ?
O28 Mn1 O3 86.79(18) . . ?
O28 Mn1 O28 89.9(5) . 8_565 ?
O28 Mn1 O38 92.5(2) . . ?
O28 Mn1 O38 92.5(2) 8_565 . ?
O31 Mn1 O3 94.64(17) 8_565 . ?
O31 Mn1 O3 94.64(17) . . ?
O31 Mn1 O28 177.7(3) . 8_565 ?
O31 Mn1 O28 92.0(3) . . ?
O31 Mn1 O28 177.7(3) 8_565 . ?
O31 Mn1 O28 92.0(3) 8_565 8_565 ?
O31 Mn1 O31 86.1(4) . 8_565 ?
O31 Mn1 O38 86.09(19) . . ?
O31 Mn1 O38 86.09(19) 8_565 . ?
O38 Mn1 O3 179.0(2) . . ?
O3 Mn2 N1 96.02(18) . 4_557 ?
O3 Mn2 N1 96.02(18) . 5_557 ?
O30 Mn2 O3 92.34(17) 8_565 . ?
O30 Mn2 O3 92.34(17) . . ?
O30 Mn2 O30 101.0(3) 8_565 . ?
O30 Mn2 O39 88.92(19) 8_565 . ?
O30 Mn2 O39 88.92(19) . . ?
O30 Mn2 N1 165.14(18) . 5_557 ?
O30 Mn2 N1 90.93(17) . 4_557 ?
O30 Mn2 N1 90.93(17) 8_565 5_557 ?
O30 Mn2 N1 165.14(18) 8_565 4_557 ?
O39 Mn2 O3 178.0(2) . . ?
O39 Mn2 N1 82.4(2) . 4_557 ?
O39 Mn2 N1 82.4(2) . 5_557 ?
N1 Mn2 N1 76.0(2) 5_557 4_557 ?
Mn1 O3 H3A 110.0 . . ?
Mn1 O3 H3B 110.0 . . ?
Mn2 O3 Mn1 108.6(2) . . ?
Mn2 O3 H3A 110.0 . . ?
Mn2 O3 H3B 110.0 . . ?
H3A O3 H3B 108.3 . . ?
C26 O28 Mn1 129.2(5) . . ?
C29 O30 Mn2 134.8(4) . . ?
C29 O31 Mn1 134.6(4) . . ?
Mn1 O38 H38 115.8 . . ?
C40 O39 Mn2 127.9(8) . . ?
N5 N1 Mn2 131.1(3) . 5_557 ?
C8 N1 Mn2 118.6(4) . 5_557 ?
C8 N1 N5 102.9(5) . . ?
N1 N5 C9 121.6(5) . . ?
C6 N5 N1 114.9(5) . . ?
C6 N5 C9 123.5(6) . . ?
C12 N11 C10 124.7(7) . . ?
C12 N11 N15 115.8(6) . . ?
N15 N11 C10 119.3(6) . . ?
C40 N41 C41 128.7(17) . . ?
C40 N41 C42 109.5(17) . . ?
C42 N41 C41 121.8(19) . . ?
N41 C41 H41A 109.5 . . ?
N41 C41 H41B 109.5 . . ?
N41 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C6 H6 128.3 . . ?
N5 C6 C7 103.4(5) . . ?
C7 C6 H6 128.3 . . ?
C6 C7 C8 107.8(5) . . ?
C6 C7 C29 123.7(6) . 3_446 ?
C8 C7 C29 128.4(5) . 3_446 ?
N1 C8 C7 110.9(5) . . ?
N1 C8 H8 124.5 . . ?
C7 C8 H8 124.5 . . ?
N5 C9 N5 110.6(7) 8 . ?
N5 C9 H9 108.6 . . ?
N5 C9 H9 108.6 8 . ?
N5 C9 C10 110.2(5) . . ?
N5 C9 C10 110.2(5) 8 . ?
C10 C9 H9 108.8 . . ?
N11 C10 N11 109.8(8) 8 . ?
N11 C10 C9 107.6(6) 8 . ?
N11 C10 C9 107.6(6) . . ?
N11 C10 H10 110.6 8 . ?
N11 C10 H10 110.6 . . ?
C9 C10 H10 110.6 . . ?
N11 C12 H12 128.6 . . ?
N11 C12 C13 102.8(6) . . ?
C13 C12 H12 128.6 . . ?
C12 C13 C26 125.5(7) . . ?
C12 C13 C14 107.4(7) . . ?
C14 C13 C26 127.1(7) . . ?
O27 C26 C13 118.2(6) . . ?
O28 C26 O27 128.5(7) . . ?
O28 C26 C13 113.3(7) . . ?
O30 C29 C7 117.4(5) . 3_546 ?
O31 C29 O30 128.8(5) . . ?
O31 C29 C7 113.8(6) . 3_546 ?
O39 C40 H40 114.4 . . ?
N41 C40 O39 131.3(15) . . ?
N41 C40 H40 114.4 . . ?
O43 C44 H44 116.2(9) . 8_565 ?
O43 C44 H44 116.2 . . ?
O43 C44 N45 128(2) . . ?
H44 C44 H44 32.6 . 8_565 ?
N45 C44 H44 107.6(13) . 8_565 ?
N45 C44 H44 116.2 . . ?
H1A O1 H1B 104.5 . . ?
C44 N45 C46 94(2) . 8_565 ?
C44 N45 C46 115(2) . . ?
C44 N45 C47 116(3) . . ?
N45 N45 C44 75.7(10) 8_565 . ?
N45 N45 C46 117.1(15) 8_565 . ?
N45 N45 C46 45.0(19) 8_565 8_565 ?
N45 N45 C47 77.6(9) 8_565 . ?
C46 N45 C46 72(3) . 8_565 ?
C46 N45 C47 130(3) . . ?
C47 N45 C46 106(2) . 8_565 ?
N45 C46 H46A 109.5 . . ?
N45 C46 H46B 109.5 . . ?
N45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N45 C47 H47A 109.5 . . ?
N45 C47 H47A 134.2(9) . 8_565 ?
N45 C47 H47B 109.5 . . ?
N45 C47 H47B 96.1(17) . 8_565 ?
N45 C47 H47C 96.1(13) . 8_565 ?
N45 C47 H47C 109.5 . . ?
H47A C47 H47A 116.4 . 8_565 ?
H47A C47 H47B 55.2 . 8_565 ?
H47A C47 H47B 109.5 8_565 8_565 ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 8_565 8_565 ?
H47A C47 H47C 55.2 . 8_565 ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47A 55.2 . 8_565 ?
H47B C47 H47B 64.3 . 8_565 ?
H47B C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 8_565 8_565 ?
H47B C47 H47C 154.0 . 8_565 ?
H47C C47 H47A 55.2 . 8_565 ?
H47C C47 H47B 154.0 . 8_565 ?
H47C C47 H47C 64.3 . 8_565 ?
C14 N15 N11 102.8(7) . . ?
C13 C14 H14 124.4 . . ?
N15 C14 C13 111.1(9) . . ?
N15 C14 H14 124.4 . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
N41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 O28 C26 O27 7.6(17) . . . . ?
Mn1 O28 C26 C13 -172.3(7) . . . . ?
Mn1 O31 C29 O30 -9.4(14) . . . . ?
Mn1 O31 C29 C7 169.3(6) . . . 3_546 ?
Mn2 O30 C29 O31 -10.5(13) . . . . ?
Mn2 O30 C29 C7 170.9(5) . . . 3_546 ?
Mn2 O39 C40 N41 180.000(4) . . . . ?
Mn2 N1 N5 C6 -151.3(5) 5_557 . . . ?
Mn2 N1 N5 C9 26.3(8) 5_557 . . . ?
Mn2 N1 C8 C7 156.1(5) 5_557 . . . ?
N1 N5 C6 C7 1.5(8) . . . . ?
N1 N5 C9 N5 -59.8(10) . . . 8 ?
N1 N5 C9 C10 62.2(8) . . . . ?
N5 N1 C8 C7 2.7(7) . . . . ?
N5 C6 C7 C8 0.2(8) . . . . ?
N5 C6 C7 C29 177.2(7) . . . 3_446 ?
N5 C9 C10 N11 -178.0(6) 8 . . 8 ?
N5 C9 C10 N11 178.0(6) . . . . ?
N5 C9 C10 N11 59.8(9) . . . 8 ?
N5 C9 C10 N11 -59.8(9) 8 . . . ?
N11 C12 C13 C26 -179.7(10) . . . . ?
N11 C12 C13 C14 1.4(12) . . . . ?
N11 N15 C14 C13 1.3(17) . . . . ?
C41 N41 C40 O39 180.000(3) . . . . ?
C6 N5 C9 N5 117.5(7) . . . 8 ?
C6 N5 C9 C10 -120.5(8) . . . . ?
C6 C7 C8 N1 -2.0(9) . . . . ?
C8 N1 N5 C6 -2.8(8) . . . . ?
C8 N1 N5 C9 174.8(6) . . . . ?
C9 N5 C6 C7 -176.0(6) . . . . ?
C10 N11 C12 C13 173.5(8) . . . . ?
C10 N11 N15 C14 -174.9(11) . . . . ?
C12 N11 C10 N11 -104.6(8) . . . 8 ?
C12 N11 C10 C9 138.6(8) . . . . ?
C12 N11 N15 C14 -0.3(14) . . . . ?
C12 C13 C26 O27 -1.6(16) . . . . ?
C12 C13 C26 O28 178.3(10) . . . . ?
C12 C13 C14 N15 -1.8(18) . . . . ?
C26 C13 C14 N15 179.4(12) . . . . ?
C29 C7 C8 N1 -178.8(7) 3_446 . . . ?
O43 C44 N45 N45 101.4(10) . . . 8_565 ?
O43 C44 N45 C46 60(3) . . . 8_565 ?
O43 C44 N45 C46 -12.2(16) . . . . ?
O43 C44 N45 C47 169.8(9) . . . . ?
N15 N11 C10 N11 69.5(11) . . . 8 ?
N15 N11 C10 C9 -47.3(10) . . . . ?
N15 N11 C12 C13 -0.7(11) . . . . ?
C14 C13 C26 O27 177.0(13) . . . . ?
C14 C13 C26 O28 -3.1(18) . . . . ?
C42 N41 C40 O39 0.000(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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.809
####################################################################### 
# 
# 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_jsx01
_database_code_depnum_ccdc_archive 'CCDC 2221565'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-23 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H9 Mn N4 O5.5, 2(H O0.5)'
_chemical_formula_sum            'C9 H11 Mn N4 O6.50'
_chemical_formula_weight         334.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C9H6N4O4Mn1
_chemical_oxdiff_usercomment     'acetone wash'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4647(4)
_cell_length_b                   15.9470(6)
_cell_length_c                   13.4871(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2465.81(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5310
_cell_measurement_theta_min      3.7100
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14713
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.185
_diffrn_reflns_theta_min         3.460
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  63.00   1.00   18.00    --   18.95 -19.00 -90.00  117
  2  ω    -96.00 -32.00   1.00   18.00    --  -19.50 178.00 120.00   64
  3  ω     -4.00  35.00   1.00   18.00    --   18.95  66.00  57.00   39
  4  ω     -2.00  88.00   1.00   18.00    --   18.95  57.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0463642000
_diffrn_orient_matrix_UB_12      0.0293847000
_diffrn_orient_matrix_UB_13      -0.0026824000
_diffrn_orient_matrix_UB_21      0.0076883000
_diffrn_orient_matrix_UB_22      0.0095994000
_diffrn_orient_matrix_UB_23      0.0509349000
_diffrn_orient_matrix_UB_31      0.0402178000
_diffrn_orient_matrix_UB_32      0.0319964000
_diffrn_orient_matrix_UB_33      -0.0128006000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2375
_reflns_number_total             3154
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.032
_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)+(0.0226P)²+4.1163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H,H,H,H,H) groups
2. Restrained distances
 O41-H41
 -0.95 with sigma of 0.02
 O43-H43A
 -0.95 with sigma of 0.02
 O52-H52
 -0.95 with sigma of 0.02
 O43-H43B
 0.95 with sigma of 0.02
 O42-H42
 -0.95 with sigma of 0.02
3. Others
 Fixed Sof: H43B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C21(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C33(H33), C35(H35)
;
_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 0.66664(5) 0.39879(3) 0.500000 0.01250(13) Uani 1 2 d S T P . .
C1 C 0.6520(3) 0.1347(2) 0.000000 0.0136(7) Uani 1 2 d S T P . .
H1A H 0.573918 0.108166 -0.000001 0.016 Uiso 1 2 calc R U P . .
H1B H 0.711132 0.089514 0.000000 0.016 Uiso 1 2 calc R U P . .
Mn2 Mn 0.41531(4) 0.24888(3) 0.500000 0.01208(13) Uani 1 2 d S T P . .
N11 N 0.66509(17) 0.18466(12) 0.08894(13) 0.0129(4) Uani 1 1 d . . . . .
N12 N 0.76844(17) 0.22468(13) 0.10727(14) 0.0150(4) Uani 1 1 d . . . . .
C13 C 0.7562(2) 0.25826(15) 0.19656(16) 0.0149(5) Uani 1 1 d . . . . .
H13 H 0.813866 0.291276 0.228769 0.018 Uiso 1 1 calc R U . . .
C14 C 0.6469(2) 0.23858(15) 0.23727(16) 0.0132(5) Uani 1 1 d . . . . .
C15 C 0.5916(2) 0.19123(15) 0.16633(16) 0.0137(5) Uani 1 1 d . . . . .
H15 H 0.515769 0.167568 0.171022 0.016 Uiso 1 1 calc R U . . .
C16 C 0.6078(2) 0.26199(15) 0.33804(16) 0.0144(5) Uani 1 1 d . . . . .
O17 O 0.51571(15) 0.22945(12) 0.37094(12) 0.0207(4) Uani 1 1 d . . . . .
O18 O 0.67253(16) 0.31194(11) 0.38387(12) 0.0215(4) Uani 1 1 d . . . . .
C21 C 0.6934(4) 0.6686(2) 1.000000 0.0241(9) Uani 1 2 d S T P . .
H21A H 0.777336 0.683375 1.000001 0.029 Uiso 1 2 calc R U P . .
H21B H 0.648524 0.721667 0.999998 0.029 Uiso 1 2 calc R U P . .
N31 N 0.6671(2) 0.62286(13) 0.90950(15) 0.0210(5) Uani 1 1 d . . . . .
N32 N 0.5591(2) 0.62879(15) 0.86753(16) 0.0246(5) Uani 1 1 d . . . . .
C33 C 0.5695(2) 0.58740(16) 0.78296(18) 0.0219(6) Uani 1 1 d . . . . .
H33 H 0.507771 0.580614 0.736683 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6823(2) 0.55454(16) 0.76920(17) 0.0178(5) Uani 1 1 d . . . . .
C35 C 0.7423(2) 0.57959(16) 0.85279(18) 0.0200(5) Uani 1 1 d . . . . .
H35 H 0.821853 0.568352 0.867477 0.024 Uiso 1 1 calc R U . . .
C36 C 0.7275(2) 0.50992(16) 0.68122(18) 0.0193(5) Uani 1 1 d . . . . .
O37 O 0.65378(15) 0.49798(11) 0.61085(12) 0.0186(4) Uani 1 1 d . . . . .
O38 O 0.83246(16) 0.48818(12) 0.67749(13) 0.0268(4) Uani 1 1 d . . . . .
O41 O 0.4664(2) 0.39174(15) 0.500000 0.0142(5) Uani 1 2 d DS T P . .
O42 O 0.8641(2) 0.40943(16) 0.500000 0.0204(6) Uani 1 2 d DS T P . .
O43 O 0.3755(3) 0.11389(18) 0.500000 0.0316(7) Uani 1 2 d DS T P . .
O51 O 0.500000 0.000000 0.3599(5) 0.0933(17) Uani 1 2 d S T P . .
O52 O 0.1424(3) 0.0978(3) 0.500000 0.0516(10) Uani 1 2 d DS T P . .
H51 H 0.472(4) 0.040(3) 0.308(3) 0.077 Uiso 1 1 d . U . . .
H41 H 0.437(3) 0.422(2) 0.448(2) 0.077 Uiso 1 1 d D U . . .
H43A H 0.295(2) 0.103(4) 0.500000 0.077 Uiso 1 2 d DS U P . .
H52 H 0.083(3) 0.105(2) 0.452(2) 0.077 Uiso 1 1 d D U . . .
H43B H 0.415(6) 0.081(4) 0.453(4) 0.077 Uiso 0.5 1 d D U P . .
H42 H 0.867(3) 0.442(2) 0.445(2) 0.077 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O18 2.0919(17) 6_556 ?
Mn1 O18 2.0920(17) . ?
Mn1 O37 2.1815(17) . ?
Mn1 O37 2.1814(17) 6_556 ?
Mn1 O41 2.298(2) . ?
Mn1 O42 2.270(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N11 1.448(3) 6 ?
C1 N11 1.448(3) . ?
Mn2 N12 2.2596(19) 8_566 ?
Mn2 N12 2.2596(19) 3_455 ?
Mn2 O17 2.1097(16) 6_556 ?
Mn2 O17 2.1097(16) . ?
Mn2 O41 2.352(2) . ?
Mn2 O43 2.201(3) . ?
N11 N12 1.368(3) . ?
N11 C15 1.345(3) . ?
N12 C13 1.325(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.404(3) . ?
C14 C15 1.374(3) . ?
C14 C16 1.479(3) . ?
C15 H15 0.9500 . ?
C16 O17 1.258(3) . ?
C16 O18 1.252(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 N31 1.454(3) 6_557 ?
C21 N31 1.454(3) . ?
N31 N32 1.365(3) . ?
N31 C35 1.343(3) . ?
N32 C33 1.323(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(4) . ?
C34 C35 1.380(3) . ?
C34 C36 1.477(3) . ?
C35 H35 0.9500 . ?
C36 O37 1.285(3) . ?
C36 O38 1.253(3) . ?
O41 H41 0.925(18) . ?
O42 H42 0.906(18) 6_556 ?
O42 H42 0.907(18) . ?
O43 H43A 0.94(2) . ?
O43 H43B 0.94(2) . ?
O51 H51 1.00(4) . ?
O52 H52 0.948(18) . ?

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
O18 Mn1 O18 96.96(10) 6_556 . ?
O18 Mn1 O37 88.23(7) . 6_556 ?
O18 Mn1 O37 174.49(7) . . ?
O18 Mn1 O37 174.49(7) 6_556 6_556 ?
O18 Mn1 O37 88.23(7) 6_556 . ?
O18 Mn1 O41 89.99(7) . . ?
O18 Mn1 O41 89.99(7) 6_556 . ?
O18 Mn1 O42 90.99(7) 6_556 . ?
O18 Mn1 O42 90.99(7) . . ?
O37 Mn1 O37 86.53(9) 6_556 . ?
O37 Mn1 O41 88.16(7) . . ?
O37 Mn1 O41 88.16(7) 6_556 . ?
O37 Mn1 O42 90.76(7) . . ?
O37 Mn1 O42 90.76(7) 6_556 . ?
O42 Mn1 O41 178.52(9) . . ?
H1A C1 H1B 107.9 . . ?
N11 C1 H1A 109.2 . . ?
N11 C1 H1A 109.2 6 . ?
N11 C1 H1B 109.2 . . ?
N11 C1 H1B 109.2 6 . ?
N11 C1 N11 111.9(3) . 6 ?
N12 Mn2 N12 79.62(10) 3_455 8_566 ?
N12 Mn2 O41 90.28(7) 8_566 . ?
N12 Mn2 O41 90.28(7) 3_455 . ?
O17 Mn2 N12 84.59(7) 6_556 8_566 ?
O17 Mn2 N12 164.20(7) 6_556 3_455 ?
O17 Mn2 N12 84.59(7) . 3_455 ?
O17 Mn2 N12 164.20(7) . 8_566 ?
O17 Mn2 O17 111.20(10) 6_556 . ?
O17 Mn2 O41 90.36(6) 6_556 . ?
O17 Mn2 O41 90.36(6) . . ?
O17 Mn2 O43 88.26(7) . . ?
O17 Mn2 O43 88.26(7) 6_556 . ?
O43 Mn2 N12 91.59(8) . 8_566 ?
O43 Mn2 N12 91.59(8) . 3_455 ?
O43 Mn2 O41 177.56(10) . . ?
N12 N11 C1 119.8(2) . . ?
C15 N11 C1 128.4(2) . . ?
C15 N11 N12 111.45(18) . . ?
N11 N12 Mn2 128.07(14) . 3 ?
C13 N12 Mn2 125.81(16) . 3 ?
C13 N12 N11 105.14(19) . . ?
N12 C13 H13 124.5 . . ?
N12 C13 C14 111.1(2) . . ?
C14 C13 H13 124.5 . . ?
C13 C14 C16 125.0(2) . . ?
C15 C14 C13 105.2(2) . . ?
C15 C14 C16 129.8(2) . . ?
N11 C15 C14 107.1(2) . . ?
N11 C15 H15 126.4 . . ?
C14 C15 H15 126.4 . . ?
O17 C16 C14 118.3(2) . . ?
O18 C16 C14 115.8(2) . . ?
O18 C16 O17 125.9(2) . . ?
C16 O17 Mn2 133.53(16) . . ?
C16 O18 Mn1 140.53(16) . . ?
H21A C21 H21B 107.6 . . ?
N31 C21 H21A 108.7 6_557 . ?
N31 C21 H21A 108.7 . . ?
N31 C21 H21B 108.7 6_557 . ?
N31 C21 H21B 108.7 . . ?
N31 C21 N31 114.2(3) 6_557 . ?
N32 N31 C21 120.1(3) . . ?
C35 N31 C21 127.1(3) . . ?
C35 N31 N32 112.5(2) . . ?
C33 N32 N31 103.9(2) . . ?
N32 C33 H33 123.8 . . ?
N32 C33 C34 112.5(2) . . ?
C34 C33 H33 123.8 . . ?
C33 C34 C36 127.4(2) . . ?
C35 C34 C33 104.0(2) . . ?
C35 C34 C36 128.4(2) . . ?
N31 C35 C34 107.1(2) . . ?
N31 C35 H35 126.5 . . ?
C34 C35 H35 126.5 . . ?
O37 C36 C34 115.7(2) . . ?
O38 C36 C34 120.1(2) . . ?
O38 C36 O37 124.1(2) . . ?
C36 O37 Mn1 124.70(16) . . ?
Mn1 O41 Mn2 107.23(10) . . ?
Mn1 O41 H41 110(2) . . ?
Mn2 O41 H41 115(2) . . ?
Mn1 O42 H42 95(3) . 6_556 ?
Mn1 O42 H42 95(3) . . ?
H42 O42 H42 111(5) . 6_556 ?
Mn2 O43 H43A 112(4) . . ?
Mn2 O43 H43B 117(5) . . ?
H43A O43 H43B 112(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
C1 N11 N12 Mn2 16.2(3) . . . 3 ?
C1 N11 N12 C13 -174.8(2) . . . . ?
C1 N11 C15 C14 173.6(2) . . . . ?
Mn2 N12 C13 C14 170.82(16) 3 . . . ?
N11 C1 N11 N12 -61.7(3) 6 . . . ?
N11 C1 N11 C15 126.6(2) 6 . . . ?
N11 N12 C13 C14 1.4(3) . . . . ?
N12 N11 C15 C14 1.3(3) . . . . ?
N12 C13 C14 C15 -0.7(3) . . . . ?
N12 C13 C14 C16 176.3(2) . . . . ?
C13 C14 C15 N11 -0.4(3) . . . . ?
C13 C14 C16 O17 -169.0(2) . . . . ?
C13 C14 C16 O18 9.5(3) . . . . ?
C14 C16 O17 Mn2 -173.23(15) . . . . ?
C14 C16 O18 Mn1 157.58(18) . . . . ?
C15 N11 N12 Mn2 -170.77(16) . . . 3 ?
C15 N11 N12 C13 -1.7(3) . . . . ?
C15 C14 C16 O17 7.2(4) . . . . ?
C15 C14 C16 O18 -174.3(2) . . . . ?
C16 C14 C15 N11 -177.2(2) . . . . ?
O17 C16 O18 Mn1 -24.0(4) . . . . ?
O18 C16 O17 Mn2 8.4(4) . . . . ?
C21 N31 N32 C33 173.7(2) . . . . ?
C21 N31 C35 C34 -173.4(2) . . . . ?
N31 C21 N31 N32 89.2(4) 6_557 . . . ?
N31 C21 N31 C35 -98.4(4) 6_557 . . . ?
N31 N32 C33 C34 0.1(3) . . . . ?
N32 N31 C35 C34 -0.5(3) . . . . ?
N32 C33 C34 C35 -0.4(3) . . . . ?
N32 C33 C34 C36 -175.7(2) . . . . ?
C33 C34 C35 N31 0.5(3) . . . . ?
C33 C34 C36 O37 -2.2(4) . . . . ?
C33 C34 C36 O38 176.1(2) . . . . ?
C34 C36 O37 Mn1 -155.94(16) . . . . ?
C35 N31 N32 C33 0.3(3) . . . . ?
C35 C34 C36 O37 -176.4(2) . . . . ?
C35 C34 C36 O38 1.8(4) . . . . ?
C36 C34 C35 N31 175.8(2) . . . . ?
O38 C36 O37 Mn1 25.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.814
####################################################################### 
# 
# 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_cc
_database_code_depnum_ccdc_archive 'CCDC 2221564'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-23 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H10 Mn N4 O6'
_chemical_formula_sum            'C9 H10 Mn N4 O6'
_chemical_formula_weight         325.15
_chemical_absolute_configuration ?
_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.414(3)
_cell_length_b                   10.480(2)
_cell_length_c                   7.7400(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.64(3)
_cell_angle_gamma                90
_cell_volume                     1125.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.541
_cell_measurement_theta_min      2.435
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.733
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6611
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.541
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.733
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.872
_reflns_Friedel_fraction_max     0.677
_reflns_number_gt                1721
_reflns_number_total             2017
_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       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.033
_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)+(0.0804P)²+4.7391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Mn1A-H31A \\sim Mn1A-H31B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N21A \\sim N22A \\sim C23A \\sim C24A \\sim C25A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N21B \\sim N22B \\sim C23B \\sim C24B \\sim C25B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N11A \\sim N12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N11B \\sim N12B \\sim C13B \\sim C14B \\sim C15B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(O31A) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N21A) = Uanis(N21B)
Uanis(C24A) = Uanis(C24B)
Uanis(N11A) = Uanis(N11B)
Uanis(C1A) = Uanis(C1B)
Uanis(C14A) = Uanis(C14B)
4. Rigid body (RIGU) restrains
 N21A, N22A, C23A, C24A, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N21B, N22B, C23B, C24B, C25B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N11A, N12A, C13A, C14A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N11B, N12B, C13B, C14B, C15B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Mn1B)=Sof(N11B)=Sof(N12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(C15B)=
 Sof(H15B)=Sof(O32B)=Sof(H32A)=Sof(H32B)=Sof(O31B)=Sof(H31C)=Sof(H31D)=
 Sof(C24B)=Sof(C25B)=Sof(H25B)=Sof(N21B)=Sof(N22B)=Sof(C23B)=Sof(H23B)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=1-FVAR(1)
 Sof(Mn1A)=Sof(N21A)=Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(C23A)=Sof(H23A)=
 Sof(N22A)=Sof(O31A)=Sof(H31A)=Sof(H31B)=Sof(O30A)=Sof(H30A)=Sof(H30B)=
 Sof(C14A)=Sof(C13A)=Sof(H13A)=Sof(N12A)=Sof(N11A)=Sof(C15A)=Sof(H15A)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=FVAR(1)
6.a Free rotating group:
 O31A(H31A,H31B)
6.b Rotating group:
 O30A(H30A,H30B), O32B(H32A,H32B), O31B(H31C,H31D)
6.c Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB)
6.d Aromatic/amide H refined with riding coordinates:
 C25A(H25A), C23A(H23A), C13A(H13A), C15A(H15A), C13B(H13B), C15B(H15B),
 C25B(H25B), C23B(H23B)
6.e Fitted pentagon refined as free rotating group:
 N21A(C25A,C24A,C23A,N22A), C14A(C13A,N12A,N11A,C15A), N11B(N12B,C13B,C14B,
 C15B), C24B(C25B,N21B,N22B,C23B)
;
_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
Mn1A Mn 0.4352(2) 0.80482(13) 0.6456(4) 0.0344(7) Uani 0.648(3) 1 d D . P A 1
Mn1B Mn 0.4391(4) 0.8020(2) 0.1436(8) 0.0211(11) Uani 0.352(3) 1 d . . P A 2
N21A N 0.5204(6) 0.5033(7) 0.6781(16) 0.036(2) Uani 0.648(3) 1 d G U P A 1
C25A C 0.5982(6) 0.4330(5) 0.6455(16) 0.037(3) Uani 0.648(3) 1 d G U P A 1
H25A H 0.603819 0.342725 0.645304 0.044 Uiso 0.648(3) 1 calc R U P A 1
C24A C 0.6662(6) 0.5215(7) 0.6130(19) 0.029(2) Uani 0.648(3) 1 d G U P A 1
C23A C 0.6304(7) 0.6464(6) 0.6257(18) 0.039(3) Uani 0.648(3) 1 d G U P A 1
H23A H 0.661353 0.723965 0.609983 0.047 Uiso 0.648(3) 1 calc R U P A 1
N22A N 0.5403(6) 0.6351(6) 0.6659(15) 0.038(3) Uani 0.648(3) 1 d G U P A 1
O18 O 0.0693(7) 0.5937(10) 0.2136(12) 0.065(3) Uani 1 1 d . . . . .
O31A O 0.4292(14) 0.8110(15) 0.370(3) 0.070(8) Uani 0.648(3) 1 d G U P A 1
H31A H 0.376834 0.831073 0.293917 0.104 Uiso 0.648(3) 1 d DG U P A 1
H31B H 0.472401 0.851624 0.336801 0.104 Uiso 0.648(3) 1 d DG U P A 1
O17 O 0.0779(6) 0.3828(9) 0.2240(12) 0.064(3) Uani 1 1 d . . . . .
C16 C 0.1114(7) 0.4956(8) 0.2644(15) 0.035(2) Uani 1 1 d . . . . .
O30A O 0.4375(10) 0.8109(10) 0.919(2) 0.042(4) Uani 0.648(3) 1 d . . P A 1
H30A H 0.447454 0.735920 0.963709 0.063 Uiso 0.648(3) 1 d R U P A 1
H30B H 0.381664 0.830674 0.929186 0.063 Uiso 0.648(3) 1 d R U P A 1
O27 O 0.8003(6) 0.3970(10) 0.5880(12) 0.065(3) Uani 1 1 d . . . . .
O28 O 0.8025(6) 0.6054(10) 0.5752(11) 0.065(3) Uani 1 1 d . . . . .
C14A C 0.2060(6) 0.5175(7) 0.3853(14) 0.031(2) Uani 0.648(3) 1 d G U P A 1
C13A C 0.2394(7) 0.6426(6) 0.4392(14) 0.039(3) Uani 0.648(3) 1 d G U P A 1
H13A H 0.206856 0.719844 0.396255 0.046 Uiso 0.648(3) 1 calc R U P A 1
N12A N 0.3301(6) 0.6319(6) 0.5686(14) 0.037(3) Uani 0.648(3) 1 d G U P A 1
N11A N 0.3526(6) 0.5002(7) 0.5946(15) 0.036(2) Uani 0.648(3) 1 d G U P A 1
C15A C 0.2760(6) 0.4295(5) 0.4813(15) 0.040(3) Uani 0.648(3) 1 d G U P A 1
H15A H 0.272156 0.339141 0.471539 0.048 Uiso 0.648(3) 1 calc R U P A 1
C26 C 0.7638(7) 0.5048(8) 0.5898(15) 0.036(2) Uani 1 1 d . . . . .
C1A C 0.4389(10) 0.4647(12) 0.716(2) 0.035(3) Uani 0.648(3) 1 d . . P A 1
H1AA H 0.439125 0.498861 0.835677 0.042 Uiso 0.648(3) 1 calc R U P A 1
H1AB H 0.440322 0.370468 0.725581 0.042 Uiso 0.648(3) 1 calc R U P A 1
N11B N 0.3517(11) 0.5038(12) 0.585(3) 0.036(2) Uani 0.352(3) 1 d G U P A 2
N12B N 0.3342(9) 0.3710(11) 0.557(2) 0.019(3) Uani 0.352(3) 1 d G U P A 2
C13B C 0.2438(11) 0.3559(11) 0.428(2) 0.026(4) Uani 0.352(3) 1 d G U P A 2
H13B H 0.214255 0.277129 0.383627 0.031 Uiso 0.352(3) 1 calc R U P A 2
C14B C 0.2055(11) 0.4793(14) 0.377(3) 0.031(2) Uani 0.352(3) 1 d G U P A 2
C15B C 0.2721(13) 0.5707(9) 0.474(3) 0.035(5) Uani 0.352(3) 1 d G U P A 2
H15B H 0.264821 0.660738 0.465796 0.042 Uiso 0.352(3) 1 calc R U P A 2
O32B O 0.449(2) 0.814(2) 0.853(4) 0.033(6) Uiso 0.352(3) 1 d . . P A 2
H32A H 0.503117 0.843766 0.848599 0.050 Uiso 0.352(3) 1 d R U P A 2
H32B H 0.407950 0.869789 0.797891 0.050 Uiso 0.352(3) 1 d R U P A 2
O31B O 0.442(2) 0.824(2) 0.400(4) 0.020(5) Uiso 0.352(3) 1 d . . P A 2
H31C H 0.394922 0.870852 0.409682 0.030 Uiso 0.352(3) 1 d R U P A 2
H31D H 0.491884 0.865725 0.453394 0.030 Uiso 0.352(3) 1 d R U P A 2
C24B C 0.6701(11) 0.4835(13) 0.610(3) 0.029(2) Uani 0.352(3) 1 d G U P A 2
C25B C 0.6022(12) 0.5741(9) 0.637(3) 0.027(4) Uani 0.352(3) 1 d G U P A 2
H25B H 0.607996 0.664286 0.632460 0.032 Uiso 0.352(3) 1 calc R U P A 2
N21B N 0.5240(11) 0.5064(13) 0.673(3) 0.036(2) Uani 0.352(3) 1 d G U P A 2
N22B N 0.5436(10) 0.3739(12) 0.667(2) 0.023(4) Uani 0.352(3) 1 d G U P A 2
C23B C 0.6339(10) 0.3597(10) 0.629(3) 0.025(4) Uani 0.352(3) 1 d G U P A 2
H23B H 0.664634 0.281224 0.617335 0.030 Uiso 0.352(3) 1 calc R U P A 2
C1B C 0.4390(19) 0.536(2) 0.712(4) 0.035(3) Uani 0.352(3) 1 d . . P A 2
H1BA H 0.438466 0.628883 0.733217 0.042 Uiso 0.352(3) 1 calc R U P A 2
H1BB H 0.439524 0.493187 0.826393 0.042 Uiso 0.352(3) 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
Mn1A N22A 2.314(6) . ?
Mn1A O18 2.144(9) 4_565 ?
Mn1A O31A 2.11(3) . ?
Mn1A O30A 2.111(18) . ?
Mn1A O27 2.109(8) 3_455 ?
Mn1A N12A 2.335(6) . ?
Mn1B O17 2.107(10) 3 ?
Mn1B O28 2.129(9) 4_464 ?
Mn1B N12B 2.34(5) 2_564 ?
Mn1B O32B 2.29(3) 1_554 ?
Mn1B O31B 1.99(3) . ?
Mn1B N22B 2.36(5) 2_564 ?
N21A C25A 1.4200 . ?
N21A N22A 1.4200 . ?
N21A C1A 1.348(14) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.4200 . ?
C24A C23A 1.4200 . ?
C24A C26 1.475(12) . ?
C23A H23A 0.9500 . ?
C23A N22A 1.4200 . ?
O18 C16 1.204(12) . ?
O31A H31A 0.8499 . ?
O31A H31B 0.8502 . ?
O17 C16 1.283(12) . ?
C16 C14A 1.449(12) . ?
C16 C14B 1.410(15) . ?
O30A H30A 0.8541 . ?
O30A H30B 0.8541 . ?
O27 C26 1.248(12) . ?
O28 C26 1.213(13) . ?
C14A C13A 1.4200 . ?
C14A C15A 1.4200 . ?
C13A H13A 0.9500 . ?
C13A N12A 1.4200 . ?
N12A N11A 1.4200 . ?
N11A C15A 1.4200 . ?
N11A C1A 1.393(15) . ?
C15A H15A 0.9500 . ?
C26 C24B 1.418(15) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
N11B N12B 1.4200 . ?
N11B C15B 1.4200 . ?
N11B C1B 1.41(3) . ?
N12B C13B 1.4200 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.4200 . ?
C14B C15B 1.4200 . ?
C15B H15B 0.9500 . ?
O32B H32A 0.8549 . ?
O32B H32B 0.8539 . ?
O31B H31C 0.8537 . ?
O31B H31D 0.8533 . ?
C24B C25B 1.4200 . ?
C24B C23B 1.4200 . ?
C25B H25B 0.9500 . ?
C25B N21B 1.4200 . ?
N21B N22B 1.4200 . ?
N21B C1B 1.37(3) . ?
N22B C23B 1.4200 . ?
C23B H23B 0.9500 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?

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
N22A Mn1A N12A 77.8(3) . . ?
O18 Mn1A N22A 80.5(4) 4_565 . ?
O18 Mn1A N12A 158.2(4) 4_565 . ?
O31A Mn1A N22A 86.6(6) . . ?
O31A Mn1A O18 91.2(5) . 4_565 ?
O31A Mn1A O30A 176.2(6) . . ?
O31A Mn1A N12A 85.3(5) . . ?
O30A Mn1A N22A 97.0(4) . . ?
O30A Mn1A O18 88.3(4) . 4_565 ?
O30A Mn1A N12A 96.5(4) . . ?
O27 Mn1A N22A 156.4(4) 3_455 . ?
O27 Mn1A O18 122.9(3) 3_455 4_565 ?
O27 Mn1A O31A 89.3(6) 3_455 . ?
O27 Mn1A O30A 87.8(5) 3_455 . ?
O27 Mn1A N12A 78.7(4) 3_455 . ?
O17 Mn1B O28 129.1(3) 3 4_464 ?
O17 Mn1B N12B 152.2(13) 3 2_564 ?
O17 Mn1B O32B 87.9(8) 3 1_554 ?
O17 Mn1B N22B 75.8(13) 3 2_564 ?
O28 Mn1B N12B 78.4(14) 4_464 2_564 ?
O28 Mn1B O32B 91.5(8) 4_464 1_554 ?
O28 Mn1B N22B 154.8(12) 4_464 2_564 ?
N12B Mn1B N22B 76.5(18) 2_564 2_564 ?
O32B Mn1B N22B 85.1(10) 1_554 2_564 ?
O31B Mn1B N22B 100.0(11) . 2_564 ?
C25A N21A N22A 108.0 . . ?
C1A N21A C25A 131.3(8) . . ?
C1A N21A N22A 120.7(8) . . ?
N21A C25A H25A 126.0 . . ?
N21A C25A C24A 108.0 . . ?
C24A C25A H25A 126.0 . . ?
C25A C24A C26 132.0(6) . . ?
C23A C24A C25A 108.0 . . ?
C23A C24A C26 119.6(6) . . ?
C24A C23A H23A 126.0 . . ?
C24A C23A N22A 108.0 . . ?
N22A C23A H23A 126.0 . . ?
N21A N22A Mn1A 127.8(4) . . ?
C23A N22A Mn1A 122.8(5) . . ?
C23A N22A N21A 108.0 . . ?
C16 O18 Mn1A 147.7(9) . 4_464 ?
Mn1A O31A H31A 119.8 . . ?
Mn1A O31A H31B 119.2 . . ?
H31A O31A H31B 104.5 . . ?
C16 O17 Mn1B 135.0(8) . 3_445 ?
O18 C16 O17 125.7(11) . . ?
O18 C16 C14A 112.3(9) . . ?
O18 C16 C14B 128.4(10) . . ?
O17 C16 C14A 122.0(9) . . ?
O17 C16 C14B 105.9(10) . . ?
Mn1A O30A H30A 109.4 . . ?
Mn1A O30A H30B 109.7 . . ?
H30A O30A H30B 104.3 . . ?
C26 O27 Mn1A 141.3(9) . 3_545 ?
C26 O28 Mn1B 142.3(9) . 4_565 ?
C13A C14A C16 121.4(6) . . ?
C13A C14A C15A 108.0 . . ?
C15A C14A C16 130.3(6) . . ?
C14A C13A H13A 126.0 . . ?
N12A C13A C14A 108.0 . . ?
N12A C13A H13A 126.0 . . ?
C13A N12A Mn1A 122.0(5) . . ?
N11A N12A Mn1A 127.6(5) . . ?
N11A N12A C13A 108.0 . . ?
C15A N11A N12A 108.0 . . ?
C1A N11A N12A 119.0(8) . . ?
C1A N11A C15A 133.0(8) . . ?
C14A C15A H15A 126.0 . . ?
N11A C15A C14A 108.0 . . ?
N11A C15A H15A 126.0 . . ?
O27 C26 C24A 121.9(9) . . ?
O27 C26 C24B 106.0(10) . . ?
O28 C26 C24A 112.7(9) . . ?
O28 C26 O27 125.4(11) . . ?
O28 C26 C24B 128.5(10) . . ?
N21A C1A N11A 116.3(12) . . ?
N21A C1A H1AA 108.2 . . ?
N21A C1A H1AB 108.2 . . ?
N11A C1A H1AA 108.2 . . ?
N11A C1A H1AB 108.2 . . ?
H1AA C1A H1AB 107.4 . . ?
N12B N11B C15B 108.0 . . ?
C1B N11B N12B 115.4(14) . . ?
C1B N11B C15B 136.6(14) . . ?
C13B N12B N11B 108.0 . . ?
N12B C13B H13B 126.0 . . ?
N12B C13B C14B 108.0 . . ?
C14B C13B H13B 126.0 . . ?
C16 C14B C13B 121.3(11) . . ?
C16 C14B C15B 130.2(11) . . ?
C15B C14B C13B 108.0 . . ?
N11B C15B H15B 126.0 . . ?
C14B C15B N11B 108.0 . . ?
C14B C15B H15B 126.0 . . ?
Mn1B O32B H32A 111.1 1_556 . ?
Mn1B O32B H32B 108.5 1_556 . ?
H32A O32B H32B 104.3 . . ?
Mn1B O31B H31C 110.8 . . ?
Mn1B O31B H31D 109.3 . . ?
H31C O31B H31D 104.3 . . ?
C26 C24B C25B 128.8(10) . . ?
C26 C24B C23B 122.8(10) . . ?
C23B C24B C25B 108.0 . . ?
C24B C25B H25B 126.0 . . ?
N21B C25B C24B 108.0 . . ?
N21B C25B H25B 126.0 . . ?
C25B N21B N22B 108.0 . . ?
C1B N21B C25B 137.1(15) . . ?
C1B N21B N22B 114.9(15) . . ?
N21B N22B C23B 108.0 . . ?
C24B C23B N22B 108.0 . . ?
C24B C23B H23B 126.0 . . ?
N22B C23B H23B 126.0 . . ?
N11B C1B H1BA 107.7 . . ?
N11B C1B H1BB 107.7 . . ?
N21B C1B N11B 118(2) . . ?
N21B C1B H1BA 107.7 . . ?
N21B C1B H1BB 107.7 . . ?
H1BA C1B H1BB 107.1 . . ?

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
Mn1A O18 C16 O17 36(2) 4_464 . . . ?
Mn1A O18 C16 C14A -141.8(13) 4_464 . . . ?
Mn1A O27 C26 C24A -152.6(11) 3_545 . . . ?
Mn1A O27 C26 O28 27(2) 3_545 . . . ?
Mn1A N12A N11A C15A -162.3(8) . . . . ?
Mn1A N12A N11A C1A 17.7(13) . . . . ?
Mn1B O17 C16 O18 -24.9(19) 3_445 . . . ?
Mn1B O17 C16 C14B 155.5(14) 3_445 . . . ?
Mn1B O28 C26 O27 -35(2) 4_565 . . . ?
Mn1B O28 C26 C24B 145.7(17) 4_565 . . . ?
Mn1B N12B C13B C14B -168.5(12) 2_565 . . . ?
Mn1B N22B C23B C24B 165.7(12) 2_565 . . . ?
N21A C25A C24A C23A 0.0 . . . . ?
N21A C25A C24A C26 173.0(14) . . . . ?
C25A N21A N22A Mn1A 166.5(9) . . . . ?
C25A N21A N22A C23A 0.0 . . . . ?
C25A N21A C1A N11A -119.3(12) . . . . ?
C25A C24A C23A N22A 0.0 . . . . ?
C25A C24A C26 O27 3.7(19) . . . . ?
C25A C24A C26 O28 -175.7(10) . . . . ?
C24A C23A N22A Mn1A -167.3(8) . . . . ?
C24A C23A N22A N21A 0.0 . . . . ?
C23A C24A C26 O27 176.0(9) . . . . ?
C23A C24A C26 O28 -3.4(15) . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
N22A N21A C1A N11A 61.2(16) . . . . ?
O18 C16 C14A C13A 2.7(14) . . . . ?
O18 C16 C14A C15A 176.4(10) . . . . ?
O18 C16 C14B C13B 178.3(11) . . . . ?
O18 C16 C14B C15B 7(3) . . . . ?
O17 C16 C14A C13A -175.3(8) . . . . ?
O17 C16 C14A C15A -1.6(18) . . . . ?
O17 C16 C14B C13B -2.1(19) . . . . ?
O17 C16 C14B C15B -173.3(16) . . . . ?
C16 C14A C13A N12A 175.0(12) . . . . ?
C16 C14A C15A N11A -174.4(14) . . . . ?
C16 C14B C15B N11B 172(2) . . . . ?
O27 C26 C24B C25B 173.3(16) . . . . ?
O27 C26 C24B C23B 1.7(19) . . . . ?
O28 C26 C24B C25B -7(3) . . . . ?
O28 C26 C24B C23B -179.0(11) . . . . ?
C14A C13A N12A Mn1A 163.5(8) . . . . ?
C14A C13A N12A N11A 0.0 . . . . ?
C13A C14A C15A N11A 0.0 . . . . ?
C13A N12A N11A C15A 0.0 . . . . ?
C13A N12A N11A C1A 179.9(13) . . . . ?
N12A N11A C15A C14A 0.0 . . . . ?
N12A N11A C1A N21A -62.9(15) . . . . ?
C15A C14A C13A N12A 0.0 . . . . ?
C15A N11A C1A N21A 117.0(12) . . . . ?
C26 C24A C23A N22A -174.0(12) . . . . ?
C26 C24B C25B N21B -173(2) . . . . ?
C26 C24B C23B N22B 173(2) . . . . ?
C1A N21A C25A C24A -179.6(16) . . . . ?
C1A N21A N22A Mn1A -13.9(14) . . . . ?
C1A N21A N22A C23A 179.6(14) . . . . ?
C1A N11A C15A C14A -179.9(16) . . . . ?
N11B N12B C13B C14B 0.0 . . . . ?
N12B N11B C15B C14B 0.0 . . . . ?
N12B N11B C1B N21B 66(3) . . . . ?
N12B C13B C14B C16 -173(2) . . . . ?
N12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B N11B 0.0 . . . . ?
C15B N11B N12B Mn1B 167.1(14) . . . 2_565 ?
C15B N11B N12B C13B 0.0 . . . . ?
C15B N11B C1B N21B -115(2) . . . . ?
C24B C25B N21B N22B 0.0 . . . . ?
C24B C25B N21B C1B 179(3) . . . . ?
C25B C24B C23B N22B 0.0 . . . . ?
C25B N21B N22B Mn1B -163.9(14) . . . 2_565 ?
C25B N21B N22B C23B 0.0 . . . . ?
C25B N21B C1B N11B 114(2) . . . . ?
N21B N22B C23B C24B 0.0 . . . . ?
N22B N21B C1B N11B -68(3) . . . . ?
C23B C24B C25B N21B 0.0 . . . . ?
C1B N11B N12B Mn1B -13(2) . . . 2_565 ?
C1B N11B N12B C13B 180(2) . . . . ?
C1B N11B C15B C14B -179(3) . . . . ?
C1B N21B N22B Mn1B 17(2) . . . 2_565 ?
C1B N21B N22B C23B -179(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_cc                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.918 Why?  
RESPONSE: The structure was collected at the MX beamline of the
Australian Synchrotron.  Only phi rotation was possible as the sample
was robot mounted and collected remotely. 

Additionally, and more importantly, the crystal was small and very weakly 
diffracting.
;
_vrf_PLAT058_cc                  
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this data.
;
_vrf_PLAT059_cc                  
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this data.
;
_vrf_PLAT213_cc                  
;
PROBLEM: Atom O31A            has ADP max/min Ratio .....        5.2 prolat
RESPONSE: There is significant disorder in this structure, particularly 
involving the coordinated water molecules (the minor component was refined 
isotropically).
;
####################################################################### 
# 
# 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_jsx04r_pl
_database_code_depnum_ccdc_archive 'CCDC 2221566'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-23 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 Mn2 N9 O11'
_chemical_formula_sum            'C21 H23 Mn2 N9 O11'
_chemical_formula_weight         687.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         MnC9N4H4O4
_chemical_oxdiff_usercomment     'Mn L4 4DMF 1H2O'
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           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.318(3)
_cell_length_b                   12.9645(13)
_cell_length_c                   9.0482(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.377(15)
_cell_angle_gamma                90
_cell_volume                     1379.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1620
_cell_measurement_theta_min      3.8850
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            49626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.497
_diffrn_reflns_theta_min         3.466
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  89.00   1.00   10.00    --   19.03  77.00  30.00  100
  2  ω    -53.00  45.00   1.00   10.00    --   19.03 -37.00 -90.00   98
  3  ω    -12.00  69.00   1.00   10.00    --   19.03-114.00-107.00   81
  4  ω    -92.00   6.00   1.00   10.00    --  -19.65 -37.00 120.00   98
  5  ω    -50.00  50.00   1.00   10.00    --  -19.65  77.00 120.00  100
  6  ω    -70.00  12.00   1.00   10.00    --  -19.65 114.00 -15.00   82
  7  ω    -88.00   2.00   1.00   10.00    --  -19.65 -57.00 -30.00   90
  8  ω    -88.00   2.00   1.00   10.00    --  -19.65 -57.00  60.00   90
  9  ω    -25.00  22.00   1.00   10.00    --  -19.65 -99.00 -90.00   47
 10  ω    -92.00   6.00   1.00   10.00    --  -19.65 -37.00-150.00   98
 11  ω     35.00  95.00   1.00   10.00    --   19.03 178.00 150.00   60
 12  ω    -25.00  61.00   1.00   10.00    --   19.03 -99.00 -60.00   86
 13  ω    -25.00  61.00   1.00   10.00    --   19.03 -99.00-150.00   86
 14  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00-180.00  146
 15  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00-150.00  146
 16  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00-120.00  146
 17  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00 -90.00  146
 18  ω    -25.00  22.00   1.00   10.00    --  -19.65 -99.00-180.00   47
 19  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00 -30.00  146
 20  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00   0.00  146
 21  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00  30.00  146
 22  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00  60.00  146
 23  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00  90.00  146
 24  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00 120.00  146
 25  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00 150.00  146
 26  ω    -54.00  92.00   1.00   10.00    --   19.03   0.00 -60.00  146
 27  ω    -93.00  53.00   1.00   10.00    --  -19.65   0.00-150.00  146
 28  ω    -93.00  53.00   1.00   10.00    --  -19.65   0.00-120.00  146
 29  ω    -93.00  53.00   1.00   10.00    --  -19.65   0.00 -90.00  146
 30  ω    -93.00  53.00   1.00   10.00    --  -19.65   0.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0535116000
_diffrn_orient_matrix_UB_12      0.0258932000
_diffrn_orient_matrix_UB_13      -0.0500104000
_diffrn_orient_matrix_UB_21      -0.0170605000
_diffrn_orient_matrix_UB_22      -0.0472312000
_diffrn_orient_matrix_UB_23      -0.0297642000
_diffrn_orient_matrix_UB_31      -0.0654155000
_diffrn_orient_matrix_UB_32      -0.0095899000
_diffrn_orient_matrix_UB_33      0.0157490000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                3319
_reflns_number_total             3616
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.310
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.078
_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)+(0.0979P)²+3.9479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1673
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.69(5)
 0.31(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H2 of C2, H13 of C13, H15 of C15, H46 of C46, H33A of
  C33A, H33B of C33B
 At 1.5 times of:
  All C(H,H,H) groups, H41 of C36, All O(H,H) groups
3. Restrained distances
 O41-H41
 1.08 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O45 \\sim C46 \\sim N47 \\sim C48 \\sim C49: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 O45, C46, N47, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H42A(0.5) H42B(0.5) N32A(0.5) N32B(0.5) C48(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C46(0.5) H46(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5)
 C33A(0.5) H33A(0.5) C33B(0.5) H33B(0.5)
7.a Riding coordinates:
 O42(H42A,H42B), C1(H1A,H1B), C21(H21A,H21B), C33B(H33B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C46(H46), C13(H13), C15(H15), C33A(H33A)
7.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_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 0.35099(9) 0.500000 0.14504(11) 0.0245(3) Uani 1 2 d S T P . .
Mn2 Mn 0.46439(11) 0.500000 -0.18537(14) 0.0301(4) Uani 1 2 d S T P . .
O17 O 0.5427(6) 0.6178(6) -0.0264(9) 0.061(2) Uani 1 1 d . . . . .
O18 O 0.4498(5) 0.6356(5) 0.1500(7) 0.0422(12) Uani 1 1 d . . . . .
O37 O 0.2408(7) 0.3312(6) -0.2818(9) 0.065(2) Uani 1 1 d . . . . .
O38 O 0.3847(6) 0.3873(6) -0.3578(8) 0.0581(17) Uani 1 1 d . . . . .
O41 O 0.2968(6) 0.500000 -0.1119(8) 0.0325(14) Uani 1 2 d DS T P . .
O42 O 0.4325(7) 0.500000 0.4017(8) 0.0409(17) Uani 1 2 d S T P . .
H42A H 0.438236 0.569400 0.460147 0.061 Uiso 0.5 1 d R U P . .
H42B H 0.391856 0.460900 0.469817 0.061 Uiso 0.5 1 d R U P . .
O45 O 0.6131(7) 0.500000 -0.2668(10) 0.054(2) Uani 1 2 d S TU P . .
N47 N 0.7976(13) 0.500000 -0.1295(18) 0.079(4) Uani 1 2 d S TU P . .
N11 N 0.6396(4) 0.9081(4) 0.2527(7) 0.0296(11) Uani 1 1 d . . . . .
N12 N 0.7133(5) 0.8871(5) 0.1693(7) 0.0355(13) Uani 1 1 d . . . . .
N31 N 0.2559(6) 0.0918(6) -0.5984(9) 0.0447(15) Uani 1 1 d . . . . .
N32A N 0.3334(17) 0.1358(15) -0.655(2) 0.048(4) Uani 0.5 1 d . . P A 1
N32B N 0.379(2) 0.107(2) -0.576(3) 0.079(8) Uani 0.5 1 d . . P A 2
C1 C 0.6513(8) 1.000000 0.3451(12) 0.0308(18) Uani 1 2 d S T P . .
H1A H 0.593866 1.000000 0.398646 0.037 Uiso 1 2 d R U P . .
H1B H 0.725416 1.000000 0.422416 0.037 Uiso 1 2 d R U P . .
C2 C 0.2246(7) 0.1559(6) -0.5018(9) 0.0400(15) Uani 1 1 d . . . . .
H2 H 0.160191 0.148863 -0.469168 0.048 Uiso 1 1 calc R U . . .
C48 C 0.812(3) 0.602(3) -0.100(4) 0.089(7) Uani 0.5 1 d . U P . .
H48A H 0.749303 0.639091 -0.168040 0.133 Uiso 0.5 1 calc R U P . .
H48B H 0.881624 0.624143 -0.116208 0.133 Uiso 0.5 1 calc R U P . .
H48C H 0.814463 0.614840 0.005571 0.133 Uiso 0.5 1 calc R U P . .
C46 C 0.7004(17) 0.4488(19) -0.202(2) 0.058(4) Uani 0.5 1 d . U P . .
H46 H 0.698540 0.377132 -0.203106 0.069 Uiso 0.5 1 calc R U P . .
C49 C 0.896(3) 0.435(3) -0.068(6) 0.16(2) Uani 0.5 1 d . U P . .
H49A H 0.875557 0.364535 -0.094016 0.243 Uiso 0.5 1 calc R U P . .
H49B H 0.923100 0.442618 0.042300 0.243 Uiso 0.5 1 calc R U P . .
H49C H 0.954707 0.455286 -0.112188 0.243 Uiso 0.5 1 calc R U P . .
C13 C 0.6782(6) 0.8002(6) 0.0998(9) 0.0353(14) Uani 1 1 d . . . . .
H13 H 0.712378 0.767516 0.033611 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5835(5) 0.7614(5) 0.1358(8) 0.0291(13) Uani 1 1 d . . . . .
C15 C 0.5612(5) 0.8330(5) 0.2348(8) 0.0300(13) Uani 1 1 d . . . . .
H15 H 0.503056 0.830198 0.280666 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5195(5) 0.6640(5) 0.0802(8) 0.0312(13) Uani 1 1 d . . . . .
C21 C 0.2032(10) 0.000000 -0.6725(13) 0.044(2) Uani 1 2 d S T P A .
H21A H 0.204522 0.000000 -0.779132 0.053 Uiso 1 2 d R U P . .
H21B H 0.124292 0.000000 -0.673332 0.053 Uiso 1 2 d R U P . .
C33A C 0.3566(18) 0.2207(17) -0.575(3) 0.046(4) Uani 0.5 1 d . . P A 1
H33A H 0.405884 0.270289 -0.592379 0.055 Uiso 0.5 1 calc R U P A 1
C33B C 0.402(2) 0.1920(19) -0.496(4) 0.062(6) Uani 0.5 1 d . . P A 2
H33B H 0.473915 0.222359 -0.465585 0.075 Uiso 0.5 1 d R U P A 2
C34 C 0.3018(8) 0.2319(7) -0.4603(11) 0.050(2) Uani 1 1 d . . . . .
C36 C 0.3080(8) 0.3231(7) -0.3572(10) 0.0476(18) Uani 1 1 d . . . . .
H41 H 0.270(10) 0.565(6) -0.187(11) 0.071 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O18 2.131(5) . ?
Mn1 O18 2.131(5) 2_565 ?
Mn1 O41 2.219(7) . ?
Mn1 O42 2.238(7) . ?
Mn1 N12 2.300(6) 3_445 ?
Mn1 N12 2.300(6) 4_465 ?
Mn2 O17 2.122(6) . ?
Mn2 O17 2.122(6) 2_565 ?
Mn2 O38 2.149(7) . ?
Mn2 O38 2.149(7) 2_565 ?
Mn2 O41 2.350(7) . ?
Mn2 O45 2.169(8) . ?
O17 C16 1.239(9) . ?
O18 C16 1.262(8) . ?
O37 C36 1.224(12) . ?
O38 C36 1.260(11) . ?
O41 H41 1.07(3) . ?
O42 H42A 1.0352 . ?
O42 H42B 1.0353 . ?
O45 C46 1.25(2) 2_565 ?
O45 C46 1.25(2) . ?
N47 C48 1.35(3) . ?
N47 C48 1.35(3) 2_565 ?
N47 C46 1.35(2) . ?
N47 C46 1.35(2) 2_565 ?
N47 C49 1.44(3) 2_565 ?
N47 C49 1.44(3) . ?
N11 N12 1.370(7) . ?
N11 C1 1.437(8) . ?
N11 C15 1.347(8) . ?
N12 C13 1.300(10) . ?
N31 N32A 1.337(18) . ?
N31 N32B 1.48(2) . ?
N31 C2 1.344(10) . ?
N31 C21 1.423(9) . ?
N32A C33A 1.30(3) . ?
N32B C33B 1.30(3) . ?
C1 H1A 0.9702 . ?
C1 H1B 0.9701 . ?
C2 H2 0.9300 . ?
C2 C34 1.342(12) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 H49A 0.89(17) 2_565 ?
C46 H46 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.395(9) . ?
C14 C15 1.373(10) . ?
C14 C16 1.494(9) . ?
C15 H15 0.9300 . ?
C21 H21A 0.9702 . ?
C21 H21B 0.9699 . ?
C33A H33A 0.9300 . ?
C33A C34 1.40(2) . ?
C33B H33B 0.9301 . ?
C33B C34 1.47(2) . ?
C34 C36 1.494(12) . ?

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
O18 Mn1 O18 111.1(3) . 2_565 ?
O18 Mn1 O41 90.7(2) . . ?
O18 Mn1 O41 90.7(2) 2_565 . ?
O18 Mn1 O42 84.4(2) . . ?
O18 Mn1 O42 84.4(2) 2_565 . ?
O18 Mn1 N12 162.9(2) . 3_445 ?
O18 Mn1 N12 84.6(2) . 4_465 ?
O18 Mn1 N12 84.6(2) 2_565 3_445 ?
O18 Mn1 N12 162.9(2) 2_565 4_465 ?
O41 Mn1 O42 171.3(3) . . ?
O41 Mn1 N12 95.8(2) . 4_465 ?
O41 Mn1 N12 95.8(2) . 3_445 ?
O42 Mn1 N12 90.9(2) . 3_445 ?
O42 Mn1 N12 90.9(2) . 4_465 ?
N12 Mn1 N12 79.0(3) 3_445 4_465 ?
O17 Mn2 O17 92.1(5) . 2_565 ?
O17 Mn2 O38 176.5(3) . . ?
O17 Mn2 O38 91.1(3) 2_565 . ?
O17 Mn2 O38 91.1(3) . 2_565 ?
O17 Mn2 O38 176.5(3) 2_565 2_565 ?
O17 Mn2 O41 93.9(2) 2_565 . ?
O17 Mn2 O41 93.9(2) . . ?
O17 Mn2 O45 88.4(2) 2_565 . ?
O17 Mn2 O45 88.4(2) . . ?
O38 Mn2 O38 85.7(4) . 2_565 ?
O38 Mn2 O41 87.5(2) . . ?
O38 Mn2 O41 87.5(2) 2_565 . ?
O38 Mn2 O45 90.1(3) . . ?
O38 Mn2 O45 90.1(3) 2_565 . ?
O45 Mn2 O41 176.7(3) . . ?
C16 O17 Mn2 135.4(5) . . ?
C16 O18 Mn1 134.4(5) . . ?
C36 O38 Mn2 128.8(6) . . ?
Mn1 O41 Mn2 106.4(3) . . ?
Mn1 O41 H41 127(7) . . ?
Mn2 O41 H41 87(6) . . ?
Mn1 O42 H42A 118.1 . . ?
Mn1 O42 H42B 118.1 . . ?
H42A O42 H42B 95.3 . . ?
C46 O45 Mn2 122.3(10) 2_565 . ?
C46 O45 Mn2 122.3(10) . . ?
C46 O45 C46 64(2) 2_565 . ?
C48 N47 C48 157(3) . 2_565 ?
C48 N47 C46 128(2) . . ?
C48 N47 C46 70.1(17) . 2_565 ?
C48 N47 C46 128(2) 2_565 2_565 ?
C48 N47 C46 70.1(17) 2_565 . ?
C48 N47 C49 117(2) 2_565 2_565 ?
C48 N47 C49 117(2) . . ?
C48 N47 C49 46(2) . 2_565 ?
C48 N47 C49 46(2) 2_565 . ?
C46 N47 C46 59(2) . 2_565 ?
C46 N47 C49 114.9(18) 2_565 2_565 ?
C46 N47 C49 172(2) 2_565 . ?
C46 N47 C49 172(2) . 2_565 ?
C46 N47 C49 114.9(18) . . ?
C49 N47 C49 71(3) 2_565 . ?
N12 N11 C1 121.2(6) . . ?
C15 N11 N12 111.0(6) . . ?
C15 N11 C1 127.8(6) . . ?
N11 N12 Mn1 123.7(4) . 3 ?
C13 N12 Mn1 130.8(4) . 3 ?
C13 N12 N11 105.1(5) . . ?
N32A N31 C2 111.1(10) . . ?
N32A N31 C21 117.0(11) . . ?
C2 N31 N32B 108.0(11) . . ?
C2 N31 C21 130.1(8) . . ?
C21 N31 N32B 118.6(12) . . ?
C33A N32A N31 102.3(14) . . ?
C33B N32B N31 104(2) . . ?
N11 C1 N11 111.9(8) 2_575 . ?
N11 C1 H1A 109.2 . . ?
N11 C1 H1A 109.2 2_575 . ?
N11 C1 H1B 109.2 . . ?
N11 C1 H1B 109.2 2_575 . ?
H1A C1 H1B 108.0 . . ?
N31 C2 H2 125.7 . . ?
C34 C2 N31 108.6(7) . . ?
C34 C2 H2 125.7 . . ?
N47 C48 H48A 109.5 . . ?
N47 C48 H48B 109.5 . . ?
N47 C48 H48C 109.5 . . ?
N47 C48 H49A 124(10) . 2_565 ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48A C48 H49A 108.5 . 2_565 ?
H48B C48 H48C 109.5 . . ?
H48B C48 H49A 16.6 . 2_565 ?
H48C C48 H49A 95.0 . 2_565 ?
O45 C46 N47 118.7(19) . . ?
O45 C46 H46 120.7 . . ?
N47 C46 H46 120.7 . . ?
N47 C49 H48B 107(4) . 2_565 ?
N47 C49 H49A 109.5 . . ?
N47 C49 H49B 109.5 . . ?
N47 C49 H49C 109.5 . . ?
H49A C49 H48B 16.5 . 2_565 ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H48B 124.1 . 2_565 ?
H49B C49 H49C 109.5 . . ?
H49C C49 H48B 95.7 . 2_565 ?
N12 C13 H13 123.9 . . ?
N12 C13 C14 112.3(6) . . ?
C14 C13 H13 123.9 . . ?
C13 C14 C16 128.3(6) . . ?
C15 C14 C13 104.6(6) . . ?
C15 C14 C16 127.1(6) . . ?
N11 C15 C14 107.0(5) . . ?
N11 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
O17 C16 O18 126.7(7) . . ?
O17 C16 C14 116.7(6) . . ?
O18 C16 C14 116.6(6) . . ?
N31 C21 N31 113.4(9) 2 . ?
N31 C21 H21A 109.1 2 . ?
N31 C21 H21A 109.1 . . ?
N31 C21 H21B 108.6 . . ?
N31 C21 H21B 108.6 2 . ?
H21A C21 H21B 107.8 . . ?
N32A C33A H33A 122.5 . . ?
N32A C33A C34 115.1(16) . . ?
C34 C33A H33A 122.5 . . ?
N32B C33B H33B 124.0 . . ?
N32B C33B C34 111(2) . . ?
C34 C33B H33B 124.9 . . ?
C2 C34 C33A 100.0(11) . . ?
C2 C34 C33B 104.7(10) . . ?
C2 C34 C36 131.0(8) . . ?
C33A C34 C36 126.6(12) . . ?
C33B C34 C36 122.0(12) . . ?
O37 C36 O38 125.3(8) . . ?
O37 C36 C34 119.9(8) . . ?
O38 C36 C34 114.8(8) . . ?

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 O18 C16 O17 6.2(13) . . . . ?
Mn1 O18 C16 C14 -171.4(5) . . . . ?
Mn1 N12 C13 C14 -173.2(5) 3 . . . ?
Mn2 O17 C16 O18 18.2(15) . . . . ?
Mn2 O17 C16 C14 -164.2(7) . . . . ?
Mn2 O38 C36 O37 22.6(15) . . . . ?
Mn2 O38 C36 C34 -158.0(7) . . . . ?
Mn2 O45 C46 N47 -113.4(16) . . . . ?
N11 N12 C13 C14 -0.7(8) . . . . ?
N12 N11 C1 N11 61.3(10) . . . 2_575 ?
N12 N11 C15 C14 -0.6(8) . . . . ?
N12 C13 C14 C15 0.4(9) . . . . ?
N12 C13 C14 C16 -179.6(7) . . . . ?
N31 N32A C33A C34 4(2) . . . . ?
N31 N32B C33B C34 2(3) . . . . ?
N31 C2 C34 C33A 16.5(14) . . . . ?
N31 C2 C34 C33B -18.4(17) . . . . ?
N31 C2 C34 C36 179.4(10) . . . . ?
N32A N31 C2 C34 -16.4(14) . . . . ?
N32A N31 C21 N31 95.5(15) . . . 2 ?
N32A C33A C34 C2 -13(2) . . . . ?
N32A C33A C34 C36 -176.7(16) . . . . ?
N32B N31 C2 C34 20.5(16) . . . . ?
N32B N31 C21 N31 56.0(18) . . . 2 ?
N32B C33B C34 C2 10(3) . . . . ?
N32B C33B C34 C36 174(2) . . . . ?
C1 N11 N12 Mn1 -6.4(9) . . . 3 ?
C1 N11 N12 C13 -179.5(7) . . . . ?
C1 N11 C15 C14 179.8(7) . . . . ?
C2 N31 N32A C33A 8(2) . . . . ?
C2 N31 N32B C33B -14(3) . . . . ?
C2 N31 C21 N31 -101.1(12) . . . 2 ?
C2 C34 C36 O37 8.0(17) . . . . ?
C2 C34 C36 O38 -171.4(10) . . . . ?
C48 N47 C46 O45 9(3) . . . . ?
C48 N47 C46 O45 172(2) 2_565 . . . ?
C46 O45 C46 N47 0(2) 2_565 . . . ?
C46 N47 C46 O45 0(2) 2_565 . . . ?
C49 N47 C46 O45 -175(3) . . . . ?
C13 C14 C15 N11 0.1(8) . . . . ?
C13 C14 C16 O17 -10.4(11) . . . . ?
C13 C14 C16 O18 167.4(7) . . . . ?
C15 N11 N12 Mn1 174.0(5) . . . 3 ?
C15 N11 N12 C13 0.8(8) . . . . ?
C15 N11 C1 N11 -119.1(7) . . . 2_575 ?
C15 C14 C16 O17 169.6(8) . . . . ?
C15 C14 C16 O18 -12.6(11) . . . . ?
C16 C14 C15 N11 -179.9(6) . . . . ?
C21 N31 N32A C33A 174.1(14) . . . . ?
C21 N31 N32B C33B -175(2) . . . . ?
C21 N31 C2 C34 179.4(9) . . . . ?
C33A C34 C36 O37 166.9(15) . . . . ?
C33A C34 C36 O38 -12.5(19) . . . . ?
C33B C34 C36 O37 -151.6(18) . . . . ?
C33B C34 C36 O38 29(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 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.895
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.69(5)
2 0.31(5)

####################################################################### 
# 
# 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_mn_pl8_auto
_database_code_depnum_ccdc_archive 'CCDC 2221568'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-23 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H13 Mn N4 O4, 0.833(C3 H7 N O)'
_chemical_formula_sum            'C23.50 H18.83 Mn N4.83 O4.83'
_chemical_formula_weight         501.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     DMF
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0170 0.0092 '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 -0.5967 2.8266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0293 0.0182 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0468 0.0326 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   23.2881(7)
_cell_length_b                   10.4868(2)
_cell_length_c                   24.8587(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.461(4)
_cell_angle_gamma                90
_cell_volume                     5526.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11149
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3910
_cell_measurement_theta_min      3.9000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2059
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26454
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.511
_diffrn_reflns_theta_min         3.907
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -39.00   0.50    4.76    --  -48.52 -35.00-173.00  164
  2  ω    -37.00  24.00   0.50    4.76    --  -48.52  35.00 -16.00  122
  3  ω     39.00 121.00   0.50    4.76    --   48.52  35.00 -16.00  164
  4  ω    -24.00  35.00   0.50    4.76    --   48.52 -35.00-173.00  118
  5  ω   -163.00 -79.00   0.50   19.03    --  -90.00 -35.00-173.00  168
  6  ω     96.00 178.00   0.50   19.03    --  106.92  35.00 -16.00  164
  7  ω    -17.00  26.00   0.50    4.76    --  -48.52  19.00 120.00   86
  8  ω   -120.00 -94.00   0.50    4.76    --  -48.52-125.00   0.00   52
  9  ω    -17.00  26.00   0.50    4.76    --  -48.52  19.00-120.00   86
 10  ω    -24.00  39.00   0.50    4.76    --   48.52 -38.00  60.00  126
 11  ω   -161.00-110.00   0.50   19.03    --  -90.00 -77.00 120.00  102
 12  ω    -85.00 -18.00   0.50   19.03    --  -90.00 125.00  60.00  134
 13  ω    -68.00 -18.00   0.50   19.03    --  -90.00  57.00  90.00  100
 14  ω   -161.00-106.00   0.50   19.03    --  -90.00 -99.00 -30.00  110
 15  ω     35.00 111.00   0.50   19.03    --  106.92-125.00  90.00  152
 16  ω     35.00 106.00   0.50   19.03    --  106.92 -99.00   0.00  142
 17  ω     35.00  66.00   0.50   19.03    --  106.92 -57.00  90.00   62
 18  ω     95.00 178.00   0.50   19.03    --  106.92 125.00-180.00  166
 19  ω     35.00  66.00   0.50   19.03    --  106.92 -57.00-150.00   62
 20  ω     35.00  66.00   0.50   19.03    --  106.92 -57.00 -30.00   62
 21  ω    118.00 173.00   0.50   19.03    --  106.92  57.00  60.00  110
 22  ω     36.00  62.00   0.50   19.03    --  106.92 -57.00-120.00   52
 23  ω     35.00  66.00   0.50   19.03    --  106.92 -57.00 150.00   62
 24  ω    110.00 178.00   0.50   19.03    --  106.92  38.00  30.00  136
 25  ω     35.00  60.00   0.50   19.03    --  106.92 -57.00 -60.00   50
 26  ω     38.00  65.00   0.50   19.03    --  106.92 -57.00 -90.00   54
;
_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      -0.0154517000
_diffrn_orient_matrix_UB_12      -0.0042304000
_diffrn_orient_matrix_UB_13      -0.0665576000
_diffrn_orient_matrix_UB_21      0.0636551000
_diffrn_orient_matrix_UB_22      -0.0660704000
_diffrn_orient_matrix_UB_23      0.0137822000
_diffrn_orient_matrix_UB_31      -0.0315118000
_diffrn_orient_matrix_UB_32      -0.1310544000
_diffrn_orient_matrix_UB_33      -0.0047283000
_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                4617
_reflns_number_total             5632
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.034
_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)+(0.1788P)²+9.1894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2577
_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
2. Uiso/Uaniso restraints and constraints
N40 \\sim C41 \\sim C42 \\sim C43 \\sim O44: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O30 \\sim N31 \\sim C32 \\sim C33 \\sim C34: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 N40, C41, C42, C43, O44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O30, N31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N40(0.33333) O30(0.5) N31(0.5) C32(0.5) H32(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5)
 C41(0.33333) H41A(0.33333) H41B(0.33333) H41C(0.33333) C42(0.33333)
 H42(0.33333) C43(0.33333) H43A(0.33333) H43B(0.33333) H43C(0.33333)
 O44(0.33333)
5.a Ternary CH refined with riding coordinates:
 C24(H24)
5.b Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C7(H7), C15(H15), C19(H19), C26(H26), C30(H30), C29(H29),
 C16(H16), C27(H27), C4(H4), C2(H2), C32(H32), C42(H42)
5.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_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 0.25783(3) 0.57711(6) 0.48202(3) 0.0434(3) Uani 1 1 d . . . . .
O12 O 0.72000(15) 0.6596(3) 0.08744(13) 0.0498(7) Uani 1 1 d . . . . .
O28 O 0.79050(14) 0.5032(3) 0.11683(13) 0.0519(7) Uani 1 1 d . . . . .
O10 O 0.32464(15) 0.6986(4) 0.54321(14) 0.0703(10) Uani 1 1 d . . . . .
O11 O 0.33535(17) 0.9010(4) 0.52527(17) 0.0712(11) Uani 1 1 d . . . . .
N21 N 0.72476(17) 0.6655(3) 0.42878(15) 0.0473(8) Uani 1 1 d . . . . .
N23 N 0.66948(16) 0.7004(3) 0.48969(15) 0.0465(8) Uani 1 1 d . . . . .
N9 N 0.67462(17) 0.5846(3) 0.51513(17) 0.0489(9) Uani 1 1 d . . . . .
N20 N 0.74301(19) 0.5424(4) 0.44165(17) 0.0542(9) Uani 1 1 d . . . . .
C24 C 0.71861(19) 0.7458(4) 0.47278(17) 0.0463(9) Uani 1 1 d . . . . .
H24 H 0.706939 0.833397 0.455831 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5887(2) 0.6902(4) 0.5138(2) 0.0503(10) Uani 1 1 d . . . . .
C22 C 0.7242(2) 0.7023(4) 0.37593(18) 0.0487(9) Uani 1 1 d . . . . .
H22 H 0.713433 0.784302 0.358315 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6193(2) 0.7663(4) 0.4890(2) 0.0513(10) Uani 1 1 d . . . . .
H25 H 0.607271 0.850117 0.474110 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7421(2) 0.5982(4) 0.3531(2) 0.0507(10) Uani 1 1 d . . . . .
C14 C 0.7527(2) 0.5851(4) 0.1858(2) 0.0496(10) Uani 1 1 d . . . . .
C7 C 0.6259(2) 0.5771(4) 0.5300(2) 0.0501(10) Uani 1 1 d . . . . .
H7 H 0.617209 0.505818 0.549033 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4169(2) 0.7621(5) 0.5306(2) 0.0530(10) Uani 1 1 d . . . . .
C13 C 0.7553(2) 0.5826(4) 0.1266(2) 0.0480(10) Uani 1 1 d . . . . .
C17 C 0.7462(2) 0.5918(4) 0.2955(2) 0.0526(10) Uani 1 1 d . . . . .
C3 C 0.5303(2) 0.7145(4) 0.5209(2) 0.0533(10) Uani 1 1 d . . . . .
C8 C 0.3553(2) 0.7879(5) 0.53359(19) 0.0581(12) Uani 1 1 d . . . . .
C15 C 0.7937(2) 0.5135(5) 0.23270(19) 0.0546(10) Uani 1 1 d . . . . .
H15 H 0.824343 0.461331 0.227379 0.065 Uiso 1 1 calc R U . . .
C19 C 0.7538(2) 0.5006(5) 0.3957(2) 0.0583(12) Uani 1 1 d . . . . .
H19 H 0.767448 0.416901 0.392274 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7080(2) 0.6605(5) 0.1939(2) 0.0568(11) Uani 1 1 d . . . . .
H26 H 0.679576 0.710417 0.162208 0.068 Uiso 1 1 calc R U . . .
C30 C 0.4520(2) 0.6558(5) 0.5571(2) 0.0556(11) Uani 1 1 d . . . . .
H30 H 0.437450 0.597855 0.578046 0.067 Uiso 1 1 calc R U . . .
C29 C 0.5090(2) 0.6338(5) 0.5528(2) 0.0542(10) Uani 1 1 d . . . . .
H29 H 0.533707 0.561947 0.572150 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7910(2) 0.5164(5) 0.2873(2) 0.0557(11) Uani 1 1 d . . . . .
H16 H 0.819674 0.466954 0.319118 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7048(3) 0.6630(5) 0.2483(2) 0.0597(12) Uani 1 1 d . . . . .
H27 H 0.673849 0.714413 0.253326 0.072 Uiso 1 1 calc R U . . .
C4 C 0.4372(3) 0.8438(5) 0.4985(3) 0.0697(15) Uani 1 1 d . . . . .
H4 H 0.412546 0.916300 0.479892 0.084 Uiso 1 1 calc R U . . .
C2 C 0.4935(3) 0.8205(5) 0.4934(3) 0.0716(15) Uani 1 1 d . . . . .
H2 H 0.506938 0.876948 0.470993 0.086 Uiso 1 1 calc R U . . .
N40 N 0.5957(5) 0.4297(14) 0.2752(4) 0.063(3) Uani 0.3333 1 d . U P . .
O30 O 0.4223(5) 0.8182(12) 0.3297(5) 0.114(3) Uani 0.5 1 d . U P . .
N31 N 0.5066(4) 0.9250(11) 0.3381(5) 0.077(3) Uani 0.5 1 d . U P . .
C32 C 0.4745(6) 0.8194(15) 0.3352(6) 0.090(3) Uani 0.5 1 d . U P . .
H32 H 0.495065 0.740041 0.337710 0.107 Uiso 0.5 1 calc R U P . .
C33 C 0.5707(6) 0.9209(15) 0.3433(7) 0.094(4) Uani 0.5 1 d . U P . .
H33A H 0.586983 0.833750 0.352692 0.140 Uiso 0.5 1 calc R U P . .
H33B H 0.596984 0.978708 0.374797 0.140 Uiso 0.5 1 calc R U P . .
H33C H 0.571481 0.947346 0.305773 0.140 Uiso 0.5 1 calc R U P . .
C34 C 0.4770(7) 1.0501(15) 0.3334(8) 0.110(5) Uani 0.5 1 d . U P . .
H34A H 0.466883 1.085800 0.294047 0.166 Uiso 0.5 1 calc R U P . .
H34B H 0.506061 1.107254 0.363526 0.166 Uiso 0.5 1 calc R U P . .
H34C H 0.438119 1.040912 0.339318 0.166 Uiso 0.5 1 calc R U P . .
C41 C 0.6161(11) 0.310(2) 0.3042(7) 0.096(6) Uani 0.3333 1 d . U P . .
H41A H 0.624224 0.318683 0.346021 0.144 Uiso 0.3333 1 calc R U P . .
H41B H 0.583130 0.245968 0.285633 0.144 Uiso 0.3333 1 calc R U P . .
H41C H 0.654818 0.283527 0.300933 0.144 Uiso 0.3333 1 calc R U P . .
C42 C 0.5830(9) 0.532(3) 0.3049(11) 0.097(5) Uani 0.3333 1 d . U P . .
H42 H 0.572813 0.603725 0.279412 0.116 Uiso 0.3333 1 calc R U P . .
C43 C 0.5822(13) 0.432(2) 0.2154(7) 0.126(9) Uani 0.3333 1 d . U P . .
H43A H 0.594877 0.351491 0.203906 0.189 Uiso 0.3333 1 calc R U P . .
H43B H 0.536820 0.445316 0.192648 0.189 Uiso 0.3333 1 calc R U P . .
H43C H 0.605419 0.502595 0.207485 0.189 Uiso 0.3333 1 calc R U P . .
O44 O 0.5802(7) 0.5603(17) 0.3442(8) 0.110(5) Uani 0.3333 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O12 2.176(3) 2_655 ?
Mn1 O28 2.370(3) 2_655 ?
Mn1 O10 2.097(4) . ?
Mn1 O11 2.114(3) 7_566 ?
Mn1 N9 2.294(3) 5_666 ?
Mn1 N20 2.281(3) 5_666 ?
Mn1 C13 2.591(4) 2_655 ?
O12 C13 1.270(5) . ?
O28 C13 1.262(5) . ?
O10 C8 1.259(6) . ?
O11 C8 1.259(6) . ?
N21 N20 1.355(5) . ?
N21 C24 1.434(5) . ?
N21 C22 1.364(5) . ?
N23 N9 1.351(5) . ?
N23 C24 1.453(5) . ?
N23 C25 1.353(5) . ?
N9 C7 1.333(5) . ?
N20 C19 1.340(5) . ?
C24 C24 1.529(9) 7_666 ?
C24 H24 1.0000 . ?
C5 C25 1.373(6) . ?
C5 C7 1.425(6) . ?
C5 C3 1.464(5) . ?
C22 H22 0.9500 . ?
C22 C18 1.373(6) . ?
C25 H25 0.9500 . ?
C18 C17 1.474(5) . ?
C18 C19 1.417(6) . ?
C14 C13 1.496(6) . ?
C14 C15 1.384(7) . ?
C14 C26 1.388(6) . ?
C7 H7 0.9500 . ?
C6 C8 1.493(6) . ?
C6 C30 1.377(7) . ?
C6 C4 1.379(7) . ?
C17 C16 1.390(6) . ?
C17 C27 1.389(7) . ?
C3 C29 1.385(6) . ?
C3 C2 1.398(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.382(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(6) . ?
C29 H29 0.9500 . ?
C16 H16 0.9500 . ?
C27 H27 0.9500 . ?
C4 H4 0.9500 . ?
C4 C2 1.391(6) . ?
C2 H2 0.9500 . ?
N40 C41 1.43(2) . ?
N40 C42 1.40(3) . ?
N40 C43 1.386(18) . ?
O30 C32 1.166(15) . ?
N31 C32 1.321(17) . ?
N31 C33 1.445(14) . ?
N31 C34 1.463(18) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 O44 1.05(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O12 Mn1 O28 58.26(11) 2_655 2_655 ?
O12 Mn1 N9 86.18(11) 2_655 5_666 ?
O12 Mn1 N20 164.83(12) 2_655 5_666 ?
O12 Mn1 C13 29.29(13) 2_655 2_655 ?
O28 Mn1 C13 29.04(12) 2_655 2_655 ?
O10 Mn1 O12 89.17(12) . 2_655 ?
O10 Mn1 O28 147.36(11) . 2_655 ?
O10 Mn1 O11 115.04(15) . 7_566 ?
O10 Mn1 N9 97.66(15) . 5_666 ?
O10 Mn1 N20 89.42(15) . 5_666 ?
O10 Mn1 C13 118.33(13) . 2_655 ?
O11 Mn1 O12 117.47(13) 7_566 2_655 ?
O11 Mn1 O28 85.22(13) 7_566 2_655 ?
O11 Mn1 N9 138.53(15) 7_566 5_666 ?
O11 Mn1 N20 76.64(14) 7_566 5_666 ?
O11 Mn1 C13 103.57(14) 7_566 2_655 ?
N9 Mn1 O28 79.36(12) 5_666 2_655 ?
N9 Mn1 C13 80.32(13) 5_666 2_655 ?
N20 Mn1 O28 121.25(14) 5_666 2_655 ?
N20 Mn1 N9 79.04(12) 5_666 5_666 ?
N20 Mn1 C13 147.33(14) 5_666 2_655 ?
C13 O12 Mn1 93.8(2) . 2_655 ?
C13 O28 Mn1 85.2(3) . 2_655 ?
C8 O10 Mn1 128.5(3) . . ?
C8 O11 Mn1 114.3(3) . 7_566 ?
N20 N21 C24 120.0(3) . . ?
N20 N21 C22 112.0(3) . . ?
C22 N21 C24 127.2(4) . . ?
N9 N23 C24 120.1(3) . . ?
N9 N23 C25 111.9(3) . . ?
C25 N23 C24 127.6(4) . . ?
N23 N9 Mn1 127.3(2) . 5_666 ?
C7 N9 Mn1 126.8(3) . 5_666 ?
C7 N9 N23 105.2(3) . . ?
N21 N20 Mn1 127.6(2) . 5_666 ?
C19 N20 Mn1 126.7(3) . 5_666 ?
C19 N20 N21 105.2(3) . . ?
N21 C24 N23 111.6(4) . . ?
N21 C24 C24 110.4(4) . 7_666 ?
N21 C24 H24 108.3 . . ?
N23 C24 C24 110.0(4) . 7_666 ?
N23 C24 H24 108.3 . . ?
C24 C24 H24 108.3 7_666 . ?
C25 C5 C7 104.1(3) . . ?
C25 C5 C3 129.2(4) . . ?
C7 C5 C3 126.7(4) . . ?
N21 C22 H22 126.6 . . ?
N21 C22 C18 106.9(4) . . ?
C18 C22 H22 126.6 . . ?
N23 C25 C5 107.7(4) . . ?
N23 C25 H25 126.2 . . ?
C5 C25 H25 126.2 . . ?
C22 C18 C17 126.2(4) . . ?
C22 C18 C19 105.2(4) . . ?
C19 C18 C17 128.6(4) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 C26 118.9(4) . . ?
C26 C14 C13 119.4(4) . . ?
N9 C7 C5 111.1(4) . . ?
N9 C7 H7 124.5 . . ?
C5 C7 H7 124.5 . . ?
C30 C6 C8 121.0(4) . . ?
C30 C6 C4 120.1(4) . . ?
C4 C6 C8 118.8(4) . . ?
O12 C13 Mn1 56.9(2) . 2_655 ?
O12 C13 C14 117.8(4) . . ?
O28 C13 Mn1 65.7(2) . 2_655 ?
O28 C13 O12 122.5(4) . . ?
O28 C13 C14 119.7(4) . . ?
C14 C13 Mn1 171.8(3) . 2_655 ?
C16 C17 C18 121.5(4) . . ?
C27 C17 C18 119.7(4) . . ?
C27 C17 C16 118.8(4) . . ?
C29 C3 C5 122.3(4) . . ?
C29 C3 C2 118.2(4) . . ?
C2 C3 C5 119.5(4) . . ?
O10 C8 O11 122.2(4) . . ?
O10 C8 C6 120.5(5) . . ?
O11 C8 C6 117.3(4) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
N20 C19 C18 110.8(4) . . ?
N20 C19 H19 124.6 . . ?
C18 C19 H19 124.6 . . ?
C14 C26 H26 120.0 . . ?
C27 C26 C14 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C6 C30 H30 120.3 . . ?
C6 C30 C29 119.5(4) . . ?
C29 C30 H30 120.3 . . ?
C3 C29 C30 121.4(4) . . ?
C3 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C27 H27 119.4 . . ?
C26 C27 C17 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C6 C4 H4 119.8 . . ?
C6 C4 C2 120.4(5) . . ?
C2 C4 H4 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C2 C3 120.3(5) . . ?
C4 C2 H2 119.8 . . ?
C42 N40 C41 120.3(16) . . ?
C43 N40 C41 116.2(18) . . ?
C43 N40 C42 123(2) . . ?
C32 N31 C33 121.3(12) . . ?
C32 N31 C34 120.7(11) . . ?
C33 N31 C34 118.0(11) . . ?
O30 C32 N31 123.7(16) . . ?
O30 C32 H32 118.2 . . ?
N31 C32 H32 118.2 . . ?
N31 C33 H33A 109.5 . . ?
N31 C33 H33B 109.5 . . ?
N31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N31 C34 H34A 109.5 . . ?
N31 C34 H34B 109.5 . . ?
N31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N40 C41 H41A 109.5 . . ?
N40 C41 H41B 109.5 . . ?
N40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N40 C42 H42 107.6 . . ?
O44 C42 N40 145(3) . . ?
O44 C42 H42 107.6 . . ?
N40 C43 H43A 109.5 . . ?
N40 C43 H43B 109.5 . . ?
N40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 O12 C13 O28 5.4(4) 2_655 . . . ?
Mn1 O12 C13 C14 -172.6(3) 2_655 . . . ?
Mn1 O28 C13 O12 -5.0(4) 2_655 . . . ?
Mn1 O28 C13 C14 173.0(4) 2_655 . . . ?
Mn1 O10 C8 O11 90.8(5) . . . . ?
Mn1 O10 C8 C6 -88.1(5) . . . . ?
Mn1 O11 C8 O10 -7.4(6) 7_566 . . . ?
Mn1 O11 C8 C6 171.5(3) 7_566 . . . ?
Mn1 N9 C7 C5 -170.6(3) 5_666 . . . ?
Mn1 N20 C19 C18 172.0(3) 5_666 . . . ?
N21 N20 C19 C18 -0.2(6) . . . . ?
N21 C22 C18 C17 177.8(5) . . . . ?
N21 C22 C18 C19 -0.8(5) . . . . ?
N23 N9 C7 C5 0.1(5) . . . . ?
N9 N23 C24 N21 62.4(5) . . . . ?
N9 N23 C24 C24 -60.4(6) . . . 7_666 ?
N9 N23 C25 C5 -1.5(5) . . . . ?
N20 N21 C24 N23 -63.7(5) . . . . ?
N20 N21 C24 C24 58.9(6) . . . 7_666 ?
N20 N21 C22 C18 0.8(5) . . . . ?
C24 N21 N20 Mn1 17.4(6) . . . 5_666 ?
C24 N21 N20 C19 -170.5(4) . . . . ?
C24 N21 C22 C18 170.0(4) . . . . ?
C24 N23 N9 Mn1 -15.0(6) . . . 5_666 ?
C24 N23 N9 C7 174.3(4) . . . . ?
C24 N23 C25 C5 -174.4(4) . . . . ?
C5 C3 C29 C30 -177.4(5) . . . . ?
C5 C3 C2 C4 178.6(5) . . . . ?
C22 N21 N20 Mn1 -172.4(3) . . . 5_666 ?
C22 N21 N20 C19 -0.3(5) . . . . ?
C22 N21 C24 N23 127.8(4) . . . . ?
C22 N21 C24 C24 -109.6(5) . . . 7_666 ?
C22 C18 C17 C16 147.4(5) . . . . ?
C22 C18 C17 C27 -32.1(8) . . . . ?
C22 C18 C19 N20 0.6(6) . . . . ?
C25 N23 N9 Mn1 171.5(3) . . . 5_666 ?
C25 N23 N9 C7 0.8(5) . . . . ?
C25 N23 C24 N21 -125.3(5) . . . . ?
C25 N23 C24 C24 111.9(6) . . . 7_666 ?
C25 C5 C7 N9 -1.0(6) . . . . ?
C25 C5 C3 C29 -172.7(5) . . . . ?
C25 C5 C3 C2 9.2(8) . . . . ?
C18 C17 C16 C15 -179.5(5) . . . . ?
C18 C17 C27 C26 179.1(5) . . . . ?
C14 C15 C16 C17 0.4(8) . . . . ?
C14 C26 C27 C17 0.5(8) . . . . ?
C7 C5 C25 N23 1.4(5) . . . . ?
C7 C5 C3 C29 9.4(8) . . . . ?
C7 C5 C3 C2 -168.7(5) . . . . ?
C6 C30 C29 C3 -2.1(8) . . . . ?
C6 C4 C2 C3 -0.4(10) . . . . ?
C13 C14 C15 C16 180.0(4) . . . . ?
C13 C14 C26 C27 179.6(4) . . . . ?
C17 C18 C19 N20 -178.0(5) . . . . ?
C3 C5 C25 N23 -176.8(5) . . . . ?
C3 C5 C7 N9 177.3(4) . . . . ?
C8 C6 C30 C29 179.2(5) . . . . ?
C8 C6 C4 C2 -178.1(6) . . . . ?
C15 C14 C13 O12 -173.7(4) . . . . ?
C15 C14 C13 O28 8.2(6) . . . . ?
C15 C14 C26 C27 -0.2(7) . . . . ?
C19 C18 C17 C16 -34.3(8) . . . . ?
C19 C18 C17 C27 146.2(5) . . . . ?
C26 C14 C13 O12 6.5(6) . . . . ?
C26 C14 C13 O28 -171.6(4) . . . . ?
C26 C14 C15 C16 -0.2(7) . . . . ?
C30 C6 C8 O10 -22.3(7) . . . . ?
C30 C6 C8 O11 158.8(5) . . . . ?
C30 C6 C4 C2 -0.9(9) . . . . ?
C29 C3 C2 C4 0.4(9) . . . . ?
C16 C17 C27 C26 -0.4(8) . . . . ?
C27 C17 C16 C15 0.0(7) . . . . ?
C4 C6 C8 O10 154.8(5) . . . . ?
C4 C6 C8 O11 -24.1(7) . . . . ?
C4 C6 C30 C29 2.1(8) . . . . ?
C2 C3 C29 C30 0.8(8) . . . . ?
C33 N31 C32 O30 -178.2(14) . . . . ?
C34 N31 C32 O30 -1(2) . . . . ?
C41 N40 C42 O44 -4(4) . . . . ?
C43 N40 C42 O44 168(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.730
_oxdiff_exptl_absorpt_empirical_full_min 0.747
####################################################################### 
# 
# 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_jsx02
_database_code_depnum_ccdc_archive 'CCDC 2221563'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-23 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 Mn2 N8 O12'
_chemical_formula_sum            'C26 H36 Mn2 N8 O12'
_chemical_formula_weight         762.51
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.13640(10)
_cell_length_b                   16.5273(3)
_cell_length_c                   21.5295(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.7980(10)
_cell_angle_gamma                90
_cell_volume                     3182.28(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8210
_cell_measurement_theta_min      3.8140
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28904
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.403
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  63.00   0.75   40.00    --   18.87 -19.00  30.00  156
  2  ω    -25.00  21.50   0.75   40.00    --  -19.50 -99.00 -60.00   62
  3  ω    -95.00 -35.00   0.75   40.00    --  -19.50-178.00-180.00   80
  4  ω    -50.00  50.50   0.75   40.00    --  -19.50  77.00  90.00  134
  5  ω    -41.00 -15.50   0.75   40.00    --  -19.50  57.00-150.00   34
  6  ω    -90.00  10.50   0.75   40.00    --  -19.50 -77.00  90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6122
_reflns_number_total             7736
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+3.0717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H,H) groups, All Mn(H,H,H,H)
  groups
2. Restrained distances
 O64-H64B
 -0.95 with sigma of 0.02
 O61-H61B
 -0.95 with sigma of 0.02
 O62-H62B
 -0.95 with sigma of 0.02
 O63-H63B
 -0.95 with sigma of 0.02
 O64-H64A
 -0.95 with sigma of 0.02
 O61-H61A
 -0.95 with sigma of 0.02
 O62-H62A
 -0.95 with sigma of 0.02
 O63-H63A
 -0.95 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C31(H31A,H31B)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C)
;
_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 0.11963(3) 0.75223(2) 0.39987(2) 0.01356(7) Uani 1 1 d . . . . .
C1 C -0.0437(2) 0.68845(12) 0.06304(9) 0.0185(4) Uani 1 1 d . . . . .
H1A H 0.026613 0.732731 0.058824 0.022 Uiso 1 1 calc R U . . .
H1B H -0.121165 0.686560 0.023512 0.022 Uiso 1 1 calc R U . . .
Mn2 Mn -0.33408(3) 0.75002(2) 0.38934(2) 0.01402(7) Uani 1 1 d . . . . .
H61A H -0.516(2) 0.6674(13) 0.3066(9) 0.021 Uiso 1 1 d D U . . .
H62A H -0.5331(19) 0.7751(14) 0.4757(11) 0.021 Uiso 1 1 d D U . . .
H63A H 0.268(3) 0.7250(11) 0.5122(11) 0.021 Uiso 1 1 d D U . . .
H64A H 0.345(2) 0.6414(14) 0.3812(10) 0.021 Uiso 1 1 d D U . . .
N11 N -0.11403(18) 0.70548(10) 0.11611(7) 0.0165(3) Uani 1 1 d . . . . .
N12 N -0.26695(18) 0.70795(11) 0.10588(8) 0.0201(4) Uani 1 1 d . . . . .
C13 C -0.2973(2) 0.71560(13) 0.16336(9) 0.0195(4) Uani 1 1 d . . . . .
C14 C -0.1638(2) 0.71778(12) 0.21065(9) 0.0161(4) Uani 1 1 d . . . . .
C15 C -0.0484(2) 0.71120(12) 0.17814(9) 0.0171(4) Uani 1 1 d . . . . .
C16 C -0.4566(2) 0.71840(18) 0.17051(11) 0.0352(6) Uani 1 1 d . . . . .
H16A H -0.522271 0.723126 0.128559 0.053 Uiso 1 1 calc R U . . .
H16B H -0.471298 0.765216 0.196487 0.053 Uiso 1 1 calc R U . . .
H16C H -0.480538 0.668696 0.191162 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1177(2) 0.71064(16) 0.19971(11) 0.0303(5) Uani 1 1 d . . . . .
H17A H 0.153887 0.654673 0.202342 0.045 Uiso 1 1 calc R U . . .
H17B H 0.144847 0.736118 0.241585 0.045 Uiso 1 1 calc R U . . .
H17C H 0.163320 0.740747 0.169338 0.045 Uiso 1 1 calc R U . . .
C18 C -0.1475(2) 0.72446(12) 0.28038(9) 0.0164(4) Uani 1 1 d . . . . .
O19 O -0.26379(17) 0.72844(10) 0.30212(7) 0.0276(4) Uani 1 1 d . . . . .
O20 O -0.01663(16) 0.72333(10) 0.31288(7) 0.0264(3) Uani 1 1 d . . . . .
N21 N 0.03697(18) 0.61211(10) 0.07096(7) 0.0162(3) Uani 1 1 d . . . . .
N22 N 0.18647(18) 0.61272(10) 0.06973(8) 0.0178(3) Uani 1 1 d . . . . .
C23 C 0.2295(2) 0.53578(12) 0.07617(9) 0.0162(4) Uani 1 1 d . . . . .
C24 C 0.1069(2) 0.48533(12) 0.08149(8) 0.0149(4) Uani 1 1 d . . . . .
C25 C -0.0150(2) 0.53703(12) 0.07804(8) 0.0154(4) Uani 1 1 d . . . . .
C26 C 0.3893(2) 0.51532(13) 0.07699(11) 0.0235(4) Uani 1 1 d . . . . .
H26A H 0.437029 0.560579 0.059421 0.035 Uiso 1 1 calc R U . . .
H26B H 0.393952 0.466767 0.051338 0.035 Uiso 1 1 calc R U . . .
H26C H 0.441642 0.505195 0.120764 0.035 Uiso 1 1 calc R U . . .
C27 C -0.1742(2) 0.52185(14) 0.08182(10) 0.0230(4) Uani 1 1 d . . . . .
H27A H -0.189572 0.536984 0.124027 0.034 Uiso 1 1 calc R U . . .
H27B H -0.197321 0.464332 0.074320 0.034 Uiso 1 1 calc R U . . .
H27C H -0.240078 0.554278 0.049582 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1047(2) 0.39588(12) 0.08484(9) 0.0164(4) Uani 1 1 d . . . . .
O29 O 0.22641(17) 0.36028(9) 0.08679(8) 0.0316(4) Uani 1 1 d . . . . .
O30 O -0.01809(16) 0.36160(9) 0.08236(8) 0.0272(3) Uani 1 1 d . . . . .
C31 C -0.8878(2) 1.04055(12) 0.16110(9) 0.0184(4) Uani 1 1 d . . . . .
H31A H -0.833883 1.079886 0.139295 0.022 Uiso 1 1 calc R U . . .
H31B H -0.953707 1.071400 0.183723 0.022 Uiso 1 1 calc R U . . .
N41 N -0.97923(18) 0.98836(10) 0.11391(7) 0.0166(3) Uani 1 1 d . . . . .
N42 N -1.13089(18) 0.98719(10) 0.11138(8) 0.0181(3) Uani 1 1 d . . . . .
C43 C -1.1855(2) 0.93725(12) 0.06395(9) 0.0168(4) Uani 1 1 d . . . . .
C44 C -1.0696(2) 0.90617(12) 0.03567(9) 0.0157(4) Uani 1 1 d . . . . .
C45 C -0.9383(2) 0.94039(12) 0.06950(9) 0.0157(4) Uani 1 1 d . . . . .
C46 C -1.3502(2) 0.92127(14) 0.04847(11) 0.0256(5) Uani 1 1 d . . . . .
H46A H -1.400128 0.956128 0.074563 0.038 Uiso 1 1 calc R U . . .
H46B H -1.368913 0.864432 0.057218 0.038 Uiso 1 1 calc R U . . .
H46C H -1.389380 0.932796 0.003492 0.038 Uiso 1 1 calc R U . . .
C47 C -0.7787(2) 0.93269(14) 0.06352(10) 0.0221(4) Uani 1 1 d . . . . .
H47A H -0.728413 0.985000 0.072669 0.033 Uiso 1 1 calc R U . . .
H47B H -0.774624 0.915894 0.020260 0.033 Uiso 1 1 calc R U . . .
H47C H -0.728541 0.892142 0.093730 0.033 Uiso 1 1 calc R U . . .
C48 C -1.0850(2) 0.85303(11) -0.02125(9) 0.0156(4) Uani 1 1 d . . . . .
O49 O -0.96854(16) 0.82681(9) -0.03565(7) 0.0227(3) Uani 1 1 d . . . . .
O50 O -1.21604(16) 0.83900(9) -0.05077(7) 0.0239(3) Uani 1 1 d . . . . .
N51 N -0.78013(17) 0.99524(10) 0.20691(7) 0.0167(3) Uani 1 1 d . . . . .
N52 N -0.63199(18) 0.99933(10) 0.20404(8) 0.0188(4) Uani 1 1 d . . . . .
C53 C -0.5647(2) 0.94549(12) 0.24609(9) 0.0174(4) Uani 1 1 d . . . . .
C54 C -0.6698(2) 0.90644(12) 0.27657(9) 0.0154(4) Uani 1 1 d . . . . .
C55 C -0.8071(2) 0.94074(12) 0.24998(9) 0.0155(4) Uani 1 1 d . . . . .
C56 C -0.9609(2) 0.92607(14) 0.26066(10) 0.0238(5) Uani 1 1 d . . . . .
H56A H -1.010274 0.978013 0.264253 0.036 Uiso 1 1 calc R U . . .
H56B H -0.955326 0.895100 0.299892 0.036 Uiso 1 1 calc R U . . .
H56C H -1.018415 0.895449 0.224860 0.036 Uiso 1 1 calc R U . . .
C57 C -0.3987(2) 0.93498(14) 0.25540(10) 0.0256(5) Uani 1 1 d . . . . .
H57A H -0.359799 0.971026 0.226449 0.038 Uiso 1 1 calc R U . . .
H57B H -0.375932 0.878735 0.246518 0.038 Uiso 1 1 calc R U . . .
H57C H -0.351878 0.948319 0.299320 0.038 Uiso 1 1 calc R U . . .
C58 C -0.6405(2) 0.84071(12) 0.32472(9) 0.0160(4) Uani 1 1 d . . . . .
O59 O -0.73704(17) 0.82520(10) 0.35575(8) 0.0323(4) Uani 1 1 d . . . . .
O60 O -0.51919(17) 0.80415(10) 0.32905(8) 0.0322(4) Uani 1 1 d . . . . .
O61 O -0.49251(17) 0.63733(10) 0.34242(8) 0.0261(3) Uani 1 1 d D . . . .
H61B H -0.445(3) 0.5887(18) 0.3328(13) 0.039 Uiso 1 1 d D U . . .
H62B H -0.379(3) 0.7828(17) 0.5142(9) 0.039 Uiso 1 1 d D U . . .
H63B H 0.254(3) 0.8137(14) 0.5199(11) 0.039 Uiso 1 1 d D U . . .
O62 O -0.43425(18) 0.77815(13) 0.47317(8) 0.0381(4) Uani 1 1 d D . . . .
O63 O 0.28303(16) 0.77174(9) 0.49581(7) 0.0225(3) Uani 1 1 d D . . . .
O64 O 0.26273(17) 0.64472(10) 0.39793(8) 0.0284(4) Uani 1 1 d D . . . .
H64B H 0.215(3) 0.5949(12) 0.3899(13) 0.043 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O20 2.0813(14) . ?
Mn1 O30 2.1023(15) 2 ?
Mn1 O49 2.1772(14) 4_676 ?
Mn1 O59 2.1401(15) 1_655 ?
Mn1 O63 2.3105(15) . ?
Mn1 O64 2.2115(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N11 1.448(2) . ?
C1 N21 1.453(2) . ?
Mn2 O19 2.1353(15) . ?
Mn2 O29 2.0847(15) 2 ?
Mn2 O50 2.1028(14) 4_676 ?
Mn2 O60 2.1090(15) . ?
Mn2 O61 2.4468(16) . ?
Mn2 O62 2.2330(17) . ?
N11 N12 1.370(2) . ?
N11 C15 1.351(2) . ?
N12 C13 1.329(3) . ?
C13 C14 1.420(3) . ?
C13 C16 1.495(3) . ?
C14 C15 1.384(3) . ?
C14 C18 1.482(3) . ?
C15 C17 1.494(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O19 1.247(2) . ?
C18 O20 1.256(2) . ?
N21 N22 1.372(2) . ?
N21 C25 1.348(3) . ?
N22 C23 1.330(3) . ?
C23 C24 1.420(3) . ?
C23 C26 1.495(3) . ?
C24 C25 1.394(3) . ?
C24 C28 1.480(3) . ?
C25 C27 1.494(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O29 1.251(2) . ?
C28 O30 1.248(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N41 1.459(2) . ?
C31 N51 1.450(2) . ?
N41 N42 1.376(2) . ?
N41 C45 1.352(2) . ?
N42 C43 1.328(2) . ?
C43 C44 1.421(3) . ?
C43 C46 1.497(3) . ?
C44 C45 1.390(3) . ?
C44 C48 1.491(3) . ?
C45 C47 1.495(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O49 1.246(2) . ?
C48 O50 1.257(2) . ?
N51 N52 1.369(2) . ?
N51 C55 1.351(2) . ?
N52 C53 1.327(3) . ?
C53 C54 1.423(3) . ?
C53 C57 1.499(3) . ?
C54 C55 1.390(3) . ?
C54 C58 1.488(3) . ?
C55 C56 1.489(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O59 1.237(2) . ?
C58 O60 1.249(2) . ?
O61 H61A 0.906(16) . ?
O61 H61B 0.96(3) . ?
O62 H62A 0.918(16) . ?
O62 H62B 0.925(17) . ?
O63 H63A 0.872(16) . ?
O63 H63B 0.936(17) . ?
O64 H64A 0.898(16) . ?
O64 H64B 0.931(17) . ?

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
O20 Mn1 O30 98.98(6) . 2 ?
O20 Mn1 O49 101.82(6) . 4_676 ?
O20 Mn1 O59 92.16(6) . 1_655 ?
O20 Mn1 O63 174.11(6) . . ?
O20 Mn1 O64 92.62(6) . . ?
O30 Mn1 O49 99.51(6) 2 4_676 ?
O30 Mn1 O59 85.94(6) 2 1_655 ?
O30 Mn1 O63 86.89(6) 2 . ?
O30 Mn1 O64 168.20(6) 2 . ?
O49 Mn1 O63 76.66(6) 4_676 . ?
O49 Mn1 O64 80.05(6) 4_676 . ?
O59 Mn1 O49 163.92(6) 1_655 4_676 ?
O59 Mn1 O63 88.63(6) 1_655 . ?
O59 Mn1 O64 91.53(6) 1_655 . ?
O64 Mn1 O63 81.52(6) . . ?
H1A C1 H1B 107.9 . . ?
N11 C1 H1A 109.2 . . ?
N11 C1 H1B 109.2 . . ?
N11 C1 N21 111.85(15) . . ?
N21 C1 H1A 109.2 . . ?
N21 C1 H1B 109.2 . . ?
O19 Mn2 O61 76.63(6) . . ?
O19 Mn2 O62 172.87(6) . . ?
O29 Mn2 O19 98.70(7) 2 . ?
O29 Mn2 O50 107.66(6) 2 4_676 ?
O29 Mn2 O60 93.41(7) 2 . ?
O29 Mn2 O61 167.61(6) 2 . ?
O29 Mn2 O62 82.50(7) 2 . ?
O50 Mn2 O19 102.34(6) 4_676 . ?
O50 Mn2 O60 156.99(6) 4_676 . ?
O50 Mn2 O61 84.64(6) 4_676 . ?
O50 Mn2 O62 83.89(6) 4_676 . ?
O60 Mn2 O19 82.94(6) . . ?
O60 Mn2 O61 74.72(6) . . ?
O60 Mn2 O62 89.97(6) . . ?
O62 Mn2 O61 100.75(6) . . ?
N12 N11 C1 118.78(15) . . ?
C15 N11 C1 127.94(17) . . ?
C15 N11 N12 112.87(16) . . ?
C13 N12 N11 104.69(15) . . ?
N12 C13 C14 110.96(17) . . ?
N12 C13 C16 119.47(18) . . ?
C14 C13 C16 129.54(18) . . ?
C13 C14 C18 128.45(18) . . ?
C15 C14 C13 105.48(16) . . ?
C15 C14 C18 126.07(17) . . ?
N11 C15 C14 106.01(16) . . ?
N11 C15 C17 121.60(18) . . ?
C14 C15 C17 132.38(18) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O19 C18 C14 117.84(17) . . ?
O19 C18 O20 125.36(18) . . ?
O20 C18 C14 116.77(17) . . ?
C18 O19 Mn2 140.47(13) . . ?
C18 O20 Mn1 145.49(14) . . ?
N22 N21 C1 118.31(16) . . ?
C25 N21 C1 129.07(17) . . ?
C25 N21 N22 112.59(16) . . ?
C23 N22 N21 105.38(16) . . ?
N22 C23 C24 110.41(17) . . ?
N22 C23 C26 118.98(18) . . ?
C24 C23 C26 130.60(18) . . ?
C23 C24 C28 127.53(18) . . ?
C25 C24 C23 105.71(17) . . ?
C25 C24 C28 126.60(17) . . ?
N21 C25 C24 105.91(16) . . ?
N21 C25 C27 122.00(17) . . ?
C24 C25 C27 132.08(18) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O29 C28 C24 116.76(18) . . ?
O30 C28 C24 118.18(18) . . ?
O30 C28 O29 124.95(19) . . ?
C28 O29 Mn2 142.25(14) . 2_545 ?
C28 O30 Mn1 143.97(14) . 2_545 ?
H31A C31 H31B 107.9 . . ?
N41 C31 H31A 109.1 . . ?
N41 C31 H31B 109.1 . . ?
N51 C31 H31A 109.1 . . ?
N51 C31 H31B 109.1 . . ?
N51 C31 N41 112.37(16) . . ?
N42 N41 C31 117.70(16) . . ?
C45 N41 C31 129.60(17) . . ?
C45 N41 N42 112.68(15) . . ?
C43 N42 N41 104.84(15) . . ?
N42 C43 C44 111.00(17) . . ?
N42 C43 C46 118.90(17) . . ?
C44 C43 C46 130.10(18) . . ?
C43 C44 C48 127.70(17) . . ?
C45 C44 C43 105.50(17) . . ?
C45 C44 C48 126.66(18) . . ?
N41 C45 C44 105.99(17) . . ?
N41 C45 C47 121.74(17) . . ?
C44 C45 C47 132.27(18) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O49 C48 C44 117.87(17) . . ?
O49 C48 O50 125.72(19) . . ?
O50 C48 C44 116.41(17) . . ?
C48 O49 Mn1 144.47(13) . 4_475 ?
C48 O50 Mn2 139.05(13) . 4_475 ?
N52 N51 C31 118.88(16) . . ?
C55 N51 C31 128.11(17) . . ?
C55 N51 N52 112.63(15) . . ?
C53 N52 N51 105.09(15) . . ?
N52 C53 C54 110.90(17) . . ?
N52 C53 C57 118.93(17) . . ?
C54 C53 C57 130.17(18) . . ?
C53 C54 C58 127.62(17) . . ?
C55 C54 C53 105.21(17) . . ?
C55 C54 C58 127.13(17) . . ?
N51 C55 C54 106.17(17) . . ?
N51 C55 C56 121.66(17) . . ?
C54 C55 C56 132.16(18) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O59 C58 C54 118.75(17) . . ?
O59 C58 O60 125.39(19) . . ?
O60 C58 C54 115.83(17) . . ?
C58 O59 Mn1 157.64(15) . 1_455 ?
C58 O60 Mn2 147.02(14) . . ?
Mn2 O61 H61A 87.1(15) . . ?
Mn2 O61 H61B 118.3(16) . . ?
H61A O61 H61B 108(2) . . ?
Mn2 O62 H62A 127.5(14) . . ?
Mn2 O62 H62B 123.9(17) . . ?
H62A O62 H62B 107(2) . . ?
Mn1 O63 H63A 96.4(16) . . ?
Mn1 O63 H63B 113.1(16) . . ?
H63A O63 H63B 110(2) . . ?
Mn1 O64 H64A 127.0(15) . . ?
Mn1 O64 H64B 117.2(17) . . ?
H64A O64 H64B 106(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N11 N12 C13 173.35(17) . . . . ?
C1 N11 C15 C14 -172.47(19) . . . . ?
C1 N11 C15 C17 8.2(3) . . . . ?
C1 N21 N22 C23 -178.31(16) . . . . ?
C1 N21 C25 C24 177.97(17) . . . . ?
C1 N21 C25 C27 -3.0(3) . . . . ?
N11 C1 N21 N22 -122.70(18) . . . . ?
N11 C1 N21 C25 59.3(3) . . . . ?
N11 N12 C13 C14 -0.2(2) . . . . ?
N11 N12 C13 C16 -178.6(2) . . . . ?
N12 N11 C15 C14 0.0(2) . . . . ?
N12 N11 C15 C17 -179.33(19) . . . . ?
N12 C13 C14 C15 0.2(2) . . . . ?
N12 C13 C14 C18 -179.0(2) . . . . ?
C13 C14 C15 N11 -0.1(2) . . . . ?
C13 C14 C15 C17 179.1(2) . . . . ?
C13 C14 C18 O19 0.4(3) . . . . ?
C13 C14 C18 O20 178.4(2) . . . . ?
C14 C18 O19 Mn2 -171.77(16) . . . . ?
C14 C18 O20 Mn1 159.95(18) . . . . ?
C15 N11 N12 C13 0.1(2) . . . . ?
C15 C14 C18 O19 -178.7(2) . . . . ?
C15 C14 C18 O20 -0.6(3) . . . . ?
C16 C13 C14 C15 178.4(2) . . . . ?
C16 C13 C14 C18 -0.8(4) . . . . ?
C18 C14 C15 N11 179.11(19) . . . . ?
C18 C14 C15 C17 -1.6(4) . . . . ?
O19 C18 O20 Mn1 -22.2(4) . . . . ?
O20 C18 O19 Mn2 10.4(4) . . . . ?
N21 C1 N11 N12 -114.83(19) . . . . ?
N21 C1 N11 C15 57.3(3) . . . . ?
N21 N22 C23 C24 0.1(2) . . . . ?
N21 N22 C23 C26 -179.75(16) . . . . ?
N22 N21 C25 C24 -0.2(2) . . . . ?
N22 N21 C25 C27 178.88(16) . . . . ?
N22 C23 C24 C25 -0.2(2) . . . . ?
N22 C23 C24 C28 175.38(17) . . . . ?
C23 C24 C25 N21 0.2(2) . . . . ?
C23 C24 C25 C27 -178.7(2) . . . . ?
C23 C24 C28 O29 4.3(3) . . . . ?
C23 C24 C28 O30 -172.19(18) . . . . ?
C24 C28 O29 Mn2 161.50(17) . . . 2_545 ?
C24 C28 O30 Mn1 -163.24(16) . . . 2_545 ?
C25 N21 N22 C23 0.0(2) . . . . ?
C25 C24 C28 O29 179.02(18) . . . . ?
C25 C24 C28 O30 2.5(3) . . . . ?
C26 C23 C24 C25 179.63(19) . . . . ?
C26 C23 C24 C28 -4.8(3) . . . . ?
C28 C24 C25 N21 -175.42(17) . . . . ?
C28 C24 C25 C27 5.7(3) . . . . ?
O29 C28 O30 Mn1 20.5(4) . . . 2_545 ?
O30 C28 O29 Mn2 -22.2(4) . . . 2_545 ?
C31 N41 N42 C43 178.38(16) . . . . ?
C31 N41 C45 C44 -177.96(18) . . . . ?
C31 N41 C45 C47 1.5(3) . . . . ?
C31 N51 N52 C53 -173.02(17) . . . . ?
C31 N51 C55 C54 172.20(18) . . . . ?
C31 N51 C55 C56 -6.9(3) . . . . ?
N41 C31 N51 N52 107.60(19) . . . . ?
N41 C31 N51 C55 -64.8(3) . . . . ?
N41 N42 C43 C44 -0.1(2) . . . . ?
N41 N42 C43 C46 179.36(17) . . . . ?
N42 N41 C45 C44 0.4(2) . . . . ?
N42 N41 C45 C47 179.81(17) . . . . ?
N42 C43 C44 C45 0.3(2) . . . . ?
N42 C43 C44 C48 -175.52(18) . . . . ?
C43 C44 C45 N41 -0.4(2) . . . . ?
C43 C44 C45 C47 -179.8(2) . . . . ?
C43 C44 C48 O49 -174.28(19) . . . . ?
C43 C44 C48 O50 6.0(3) . . . . ?
C44 C48 O49 Mn1 175.41(15) . . . 4_475 ?
C44 C48 O50 Mn2 -154.73(15) . . . 4_475 ?
C45 N41 N42 C43 -0.1(2) . . . . ?
C45 C44 C48 O49 10.7(3) . . . . ?
C45 C44 C48 O50 -168.96(19) . . . . ?
C46 C43 C44 C45 -179.1(2) . . . . ?
C46 C43 C44 C48 5.1(3) . . . . ?
C48 C44 C45 N41 175.51(17) . . . . ?
C48 C44 C45 C47 -3.9(3) . . . . ?
O49 C48 O50 Mn2 25.6(3) . . . 4_475 ?
O50 C48 O49 Mn1 -5.0(4) . . . 4_475 ?
N51 C31 N41 N42 117.68(18) . . . . ?
N51 C31 N41 C45 -64.1(3) . . . . ?
N51 N52 C53 C54 -0.2(2) . . . . ?
N51 N52 C53 C57 -179.49(17) . . . . ?
N52 N51 C55 C54 -0.6(2) . . . . ?
N52 N51 C55 C56 -179.64(18) . . . . ?
N52 C53 C54 C55 -0.1(2) . . . . ?
N52 C53 C54 C58 177.69(18) . . . . ?
C53 C54 C55 N51 0.4(2) . . . . ?
C53 C54 C55 C56 179.3(2) . . . . ?
C53 C54 C58 O59 165.3(2) . . . . ?
C53 C54 C58 O60 -16.4(3) . . . . ?
C54 C58 O59 Mn1 135.2(3) . . . 1_455 ?
C54 C58 O60 Mn2 140.9(2) . . . . ?
C55 N51 N52 C53 0.5(2) . . . . ?
C55 C54 C58 O59 -17.4(3) . . . . ?
C55 C54 C58 O60 160.9(2) . . . . ?
C57 C53 C54 C55 179.1(2) . . . . ?
C57 C53 C54 C58 -3.1(3) . . . . ?
C58 C54 C55 N51 -177.42(18) . . . . ?
C58 C54 C55 C56 1.5(4) . . . . ?
O59 C58 O60 Mn2 -40.9(4) . . . . ?
O60 C58 O59 Mn1 -42.9(5) . . . 1_455 ?

_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
;
