# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_a21092301a0079
_database_code_depnum_ccdc_archive 'CCDC 2143646'
loop_
_audit_author_name
_audit_author_address
'Yong Liu'
;Sun Yat sen University 
China
;
_audit_update_record             
;
2022-01-21 deposited with the CCDC.	2023-08-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_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        5hMnBTC
_chemical_formula_moiety         'C30 H34 Mn3 N4 O16'
_chemical_formula_sum            'C30 H34 Mn3 N4 O16'
_chemical_formula_weight         871.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONMn
_chemical_oxdiff_usercomment     LXW
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.9106(3)
_cell_length_b                   11.79470(10)
_cell_length_c                   18.8396(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.413(2)
_cell_angle_gamma                90
_cell_volume                     3564.41(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6721
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.7920
_cell_measurement_theta_min      4.5420
_shelx_estimated_absorpt_T_max   0.008
_shelx_estimated_absorpt_T_min   0.007
_exptl_absorpt_coefficient_mu    9.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1780
_exptl_crystal_preparation       no
_exptl_crystal_recrystallization_method no
_exptl_crystal_size_max          60
_exptl_crystal_size_mid          20
_exptl_crystal_size_min          20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13492
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.943
_diffrn_reflns_theta_min         2.755
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -44.00   1.00    2.00    --  -41.14 125.00 -60.00   34
  2  ω   -104.00 -63.00   1.00    2.00    --  -41.14 -57.00 -60.00   41
  3  ω    -99.00 -35.00   1.00    2.00    --  -41.14 -38.00 -30.00   64
  4  ω   -106.00 -14.00   1.00    2.00    --  -41.14 -57.00  60.00   92
  5  ω     33.00 105.00   1.00    8.00    --  105.29-125.00 150.00   72
  6  ω     84.00 154.00   1.00    8.00    --  105.29  30.00  60.00   70
  7  ω    114.00 153.00   1.00    8.00    --  105.29  77.00 150.00   39
  8  ω     36.00 129.00   1.00    8.00    --  105.29 -30.00-150.00   93
  9  ω     26.00  93.00   1.00    8.00    --  105.29 -94.00-180.00   67
 10  ω     82.00 116.00   1.00    8.00    --  105.29 -45.00  30.00   34
 11  ω     36.00  68.00   1.00    8.00    --  105.29 -45.00  30.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0428776000
_diffrn_orient_matrix_UB_12      0.0081921000
_diffrn_orient_matrix_UB_13      0.0911228000
_diffrn_orient_matrix_UB_21      -0.0827126000
_diffrn_orient_matrix_UB_22      -0.0315312000
_diffrn_orient_matrix_UB_23      0.0016152000
_diffrn_orient_matrix_UB_31      0.0233587000
_diffrn_orient_matrix_UB_32      -0.1264823000
_diffrn_orient_matrix_UB_33      0.0055009000
_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              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          no
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6237
_reflns_number_total             6907
_reflns_odcompleteness_completeness 99.93
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.043
_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)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          no
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C16(H16), C18(H18), C24(H24),
 C27(H27), C29(H29)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C01G(H01A,H01B,H01C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.28513(2) 0.92076(2) 0.52371(2) 0.00836(7) Uani 1 1 d . . . . .
Mn2 Mn 0.71204(2) 0.94764(2) 0.30076(2) 0.01049(7) Uani 1 1 d . . . . .
Mn3 Mn 0.16696(2) 0.67453(2) 0.37680(2) 0.01121(8) Uani 1 1 d . . . . .
O1 O 1.20416(8) 0.97058(12) 0.74204(8) 0.0157(3) Uani 1 1 d . . . . .
O2 O 1.10079(8) 0.91937(12) 0.77069(8) 0.0168(3) Uani 1 1 d . . . . .
O3 O 1.18500(8) 0.78283(11) 0.48942(8) 0.0134(3) Uani 1 1 d . . . . .
O4 O 1.06151(8) 0.72619(13) 0.40069(9) 0.0198(3) Uani 1 1 d . . . . .
O5 O 0.82003(8) 0.96880(12) 0.51950(8) 0.0152(3) Uani 1 1 d . . . . .
O6 O 0.81691(8) 0.90029(12) 0.40711(8) 0.0149(3) Uani 1 1 d . . . . .
O7 O 0.72713(10) 0.78860(13) 0.24931(10) 0.0246(3) Uani 1 1 d . . . . .
O8 O 0.61359(9) 0.95897(12) 0.43552(8) 0.0180(3) Uani 1 1 d . . . . .
O9 O 0.62820(8) 0.87104(12) 0.33696(9) 0.0183(3) Uani 1 1 d . . . . .
O10 O 0.61006(9) 0.97467(14) 0.18352(9) 0.0232(3) Uani 1 1 d . . . . .
O11 O 0.37480(9) 0.71919(12) 0.10941(8) 0.0170(3) Uani 1 1 d . . . . .
O12 O 0.30494(8) 0.60225(11) 0.14814(8) 0.0118(3) Uani 1 1 d . . . . .
O13 O 0.32474(8) 0.88239(11) 0.43792(8) 0.0151(3) Uani 1 1 d . . . . .
O14 O 0.29205(8) 0.70080(11) 0.40324(8) 0.0147(3) Uani 1 1 d . . . . .
O15 O 0.14685(11) 0.82165(14) 0.29647(11) 0.0311(4) Uani 1 1 d . . . . .
O16 O 0.19951(9) 0.53182(12) 0.45900(9) 0.0194(3) Uani 1 1 d . . . . .
N1 N 0.80199(15) 0.68679(18) 0.20145(15) 0.0349(5) Uani 1 1 d . . . . .
N2 N 0.56910(13) 0.8948(2) 0.06285(12) 0.0333(5) Uani 1 1 d . . . . .
N3 N 0.07210(13) 0.90615(17) 0.17776(13) 0.0308(5) Uani 1 1 d . . . . .
N4 N 0.27678(12) 0.45376(16) 0.57952(11) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.5842(2) 0.8749(3) -0.00524(17) 0.0510(9) Uani 1 1 d . . . . .
H1A H 0.592852 0.793626 -0.009610 0.077 Uiso 1 1 calc R U . . .
H1B H 0.633986 0.916749 0.000899 0.077 Uiso 1 1 calc R U . . .
H1C H 0.536053 0.900688 -0.053233 0.077 Uiso 1 1 calc R U . . .
C01G C -0.0100(2) 0.9382(3) 0.1165(2) 0.0519(8) Uani 1 1 d . . . . .
H01A H -0.011308 1.020075 0.106987 0.078 Uiso 1 1 calc R U . . .
H01B H -0.052477 0.918717 0.133853 0.078 Uiso 1 1 calc R U . . .
H01C H -0.021431 0.897468 0.067358 0.078 Uiso 1 1 calc R U . . .
C2 C 0.49904(19) 0.8357(3) 0.06539(17) 0.0485(8) Uani 1 1 d . . . . .
H2A H 0.447869 0.853912 0.017724 0.073 Uiso 1 1 calc R U . . .
H2B H 0.493167 0.859570 0.112482 0.073 Uiso 1 1 calc R U . . .
H2C H 0.508890 0.753742 0.067684 0.073 Uiso 1 1 calc R U . . .
C3 C 0.61942(14) 0.9578(2) 0.12325(13) 0.0244(5) Uani 1 1 d . . . . .
H3 H 0.665800 0.992251 0.120135 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7296(3) 0.6307(4) 0.1408(3) 0.0690(12) Uani 1 1 d . . . . .
H4A H 0.725696 0.648594 0.088485 0.104 Uiso 1 1 calc R U . . .
H4B H 0.679228 0.657056 0.143815 0.104 Uiso 1 1 calc R U . . .
H4C H 0.735152 0.548517 0.149276 0.104 Uiso 1 1 calc R U . . .
C5 C 0.8832(2) 0.6624(3) 0.2048(2) 0.0526(9) Uani 1 1 d . . . . .
H5A H 0.890630 0.580194 0.204057 0.079 Uiso 1 1 calc R U . . .
H5B H 0.927091 0.694029 0.253724 0.079 Uiso 1 1 calc R U . . .
H5C H 0.886684 0.696706 0.158988 0.079 Uiso 1 1 calc R U . . .
C6 C 0.79388(15) 0.76182(19) 0.24905(14) 0.0246(5) Uani 1 1 d . . . . .
H6 H 0.843032 0.798420 0.286162 0.030 Uiso 1 1 calc R U . . .
C7 C 0.46961(11) 0.79187(16) 0.27091(11) 0.0132(4) Uani 1 1 d . . . . .
H7 H 0.500536 0.790741 0.240994 0.016 Uiso 1 1 calc R U . . .
C8 C 0.58821(11) 0.89762(16) 0.37460(11) 0.0126(4) Uani 1 1 d . . . . .
C9 C 0.50149(11) 0.84770(16) 0.34356(11) 0.0126(4) Uani 1 1 d . . . . .
C10 C 0.45429(11) 0.85402(16) 0.38570(11) 0.0121(3) Uani 1 1 d . . . . .
H10 H 0.473366 0.897998 0.432764 0.015 Uiso 1 1 calc R U . . .
C11 C 0.37885(11) 0.79535(16) 0.35830(11) 0.0118(3) Uani 1 1 d . . . . .
C12 C 0.34915(11) 0.73505(15) 0.28725(11) 0.0113(3) Uani 1 1 d . . . . .
H12 H 0.299202 0.692183 0.269817 0.014 Uiso 1 1 calc R U . . .
C13 C 0.39289(11) 0.73787(16) 0.24200(11) 0.0127(4) Uani 1 1 d . . . . .
C14 C 0.35706(11) 0.68345(15) 0.16220(11) 0.0113(3) Uani 1 1 d . . . . .
C15 C 0.1442(2) 0.9331(2) 0.16540(19) 0.0427(7) Uani 1 1 d . . . . .
H15A H 0.137905 0.898951 0.115642 0.064 Uiso 1 1 calc R U . . .
H15B H 0.194416 0.903126 0.209496 0.064 Uiso 1 1 calc R U . . .
H15C H 0.149009 1.015602 0.162681 0.064 Uiso 1 1 calc R U . . .
C16 C 0.07995(15) 0.85204(19) 0.24208(15) 0.0279(5) Uani 1 1 d . . . . .
H16 H 0.030471 0.835289 0.246805 0.033 Uiso 1 1 calc R U . . .
C17 C 0.32772(11) 0.79303(16) 0.40351(11) 0.0115(3) Uani 1 1 d . . . . .
C18 C 0.25645(13) 0.53755(17) 0.52773(13) 0.0186(4) Uani 1 1 d . . . . .
H18 H 0.287136 0.606242 0.543956 0.022 Uiso 1 1 calc R U . . .
C19 C 0.23322(17) 0.3459(2) 0.55848(17) 0.0364(6) Uani 1 1 d . . . . .
H19A H 0.194067 0.341091 0.581737 0.055 Uiso 1 1 calc R U . . .
H19B H 0.273674 0.283876 0.578820 0.055 Uiso 1 1 calc R U . . .
H19C H 0.202515 0.340021 0.500672 0.055 Uiso 1 1 calc R U . . .
C20 C 0.34617(18) 0.4630(2) 0.65831(15) 0.0392(6) Uani 1 1 d . . . . .
H20A H 0.372555 0.537455 0.664281 0.059 Uiso 1 1 calc R U . . .
H20B H 0.387089 0.403458 0.665422 0.059 Uiso 1 1 calc R U . . .
H20C H 0.325591 0.454207 0.698275 0.059 Uiso 1 1 calc R U . . .
C21 C 0.85241(11) 0.92181(15) 0.47987(12) 0.0118(4) Uani 1 1 d . . . . .
C23 C 0.94370(11) 0.89049(15) 0.52249(11) 0.0118(3) Uani 1 1 d . . . . .
C24 C 0.99223(11) 0.92010(15) 0.60169(11) 0.0117(3) Uani 1 1 d . . . . .
H24 H 0.966754 0.953012 0.631510 0.014 Uiso 1 1 calc R U . . .
C25 C 1.07814(11) 0.90139(15) 0.63706(11) 0.0115(3) Uani 1 1 d . . . . .
C26 C 1.13206(11) 0.93403(15) 0.72275(11) 0.0118(4) Uani 1 1 d . . . . .
C27 C 1.11518(11) 0.85358(15) 0.59308(11) 0.0119(3) Uani 1 1 d . . . . .
H27 H 1.173810 0.842301 0.616870 0.014 Uiso 1 1 calc R U . . .
C28 C 1.06701(11) 0.82208(15) 0.51438(11) 0.0123(4) Uani 1 1 d . . . . .
C29 C 0.98133(11) 0.83990(15) 0.48009(11) 0.0121(3) Uani 1 1 d . . . . .
H29 H 0.948043 0.817100 0.426820 0.015 Uiso 1 1 calc R U . . .
C30 C 1.10669(12) 0.77499(15) 0.46531(11) 0.0129(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 2.2911(13) 1_455 ?
Mn1 O5 2.1314(13) 3_676 ?
Mn1 O8 2.1573(13) 3_676 ?
Mn1 O11 2.3672(13) 4_576 ?
Mn1 O12 2.2259(13) 4_576 ?
Mn1 O13 2.0834(14) . ?
Mn2 O1 2.2159(14) 3_776 ?
Mn2 O6 2.1228(13) . ?
Mn2 O7 2.1828(15) . ?
Mn2 O9 2.1087(14) . ?
Mn2 O10 2.1742(14) . ?
Mn2 O12 2.1459(13) 2_655 ?
Mn3 O2 2.1260(14) 4_475 ?
Mn3 O3 2.3722(14) 1_455 ?
Mn3 O4 2.2129(14) 1_455 ?
Mn3 O14 2.0907(13) . ?
Mn3 O15 2.2241(16) . ?
Mn3 O16 2.1835(14) . ?
Mn3 C30 2.636(2) 1_455 ?
O1 C26 1.252(2) . ?
O2 C26 1.268(2) . ?
O3 C30 1.271(2) . ?
O4 C30 1.262(2) . ?
O5 C21 1.259(2) . ?
O6 C21 1.254(2) . ?
O7 C6 1.239(3) . ?
O8 C8 1.258(2) . ?
O9 C8 1.251(2) . ?
O10 C3 1.236(3) . ?
O11 C14 1.245(2) . ?
O12 C14 1.280(2) . ?
O13 C17 1.251(2) . ?
O14 C17 1.260(2) . ?
O15 C16 1.234(3) . ?
O16 C18 1.244(3) . ?
N1 C4 1.451(4) . ?
N1 C5 1.457(4) . ?
N1 C6 1.313(3) . ?
N2 C1 1.443(3) . ?
N2 C2 1.455(3) . ?
N2 C3 1.321(3) . ?
N3 C01G 1.459(3) . ?
N3 C15 1.445(4) . ?
N3 C16 1.321(3) . ?
N4 C18 1.321(3) . ?
N4 C19 1.452(3) . ?
N4 C20 1.456(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C01G H01A 0.9800 . ?
C01G H01B 0.9800 . ?
C01G H01C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C9 1.392(3) . ?
C7 C13 1.387(3) . ?
C8 C9 1.514(2) . ?
C9 C10 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C11 C12 1.395(3) . ?
C11 C17 1.503(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 C14 1.492(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.512(2) . ?
C23 C24 1.396(3) . ?
C23 C29 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(3) . ?
C25 C26 1.517(3) . ?
C25 C27 1.391(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(3) . ?
C28 C29 1.391(3) . ?
C28 C30 1.501(3) . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O11 84.59(5) 1_455 4_576 ?
O5 Mn1 O3 83.01(5) 3_676 1_455 ?
O5 Mn1 O8 101.21(6) 3_676 3_676 ?
O5 Mn1 O11 154.53(5) 3_676 4_576 ?
O5 Mn1 O12 100.17(5) 3_676 4_576 ?
O8 Mn1 O3 174.94(5) 3_676 1_455 ?
O8 Mn1 O11 90.45(5) 3_676 4_576 ?
O8 Mn1 O12 89.45(5) 3_676 4_576 ?
O12 Mn1 O3 87.05(5) 4_576 1_455 ?
O12 Mn1 O11 56.96(5) 4_576 4_576 ?
O13 Mn1 O3 96.95(5) . 1_455 ?
O13 Mn1 O5 112.61(6) . 3_676 ?
O13 Mn1 O8 84.05(5) . 3_676 ?
O13 Mn1 O11 90.91(5) . 4_576 ?
O13 Mn1 O12 147.22(5) . 4_576 ?
O6 Mn2 O1 89.99(5) . 3_776 ?
O6 Mn2 O7 87.75(6) . . ?
O6 Mn2 O10 171.19(6) . . ?
O6 Mn2 O12 92.44(5) . 2_655 ?
O7 Mn2 O1 88.55(6) . 3_776 ?
O9 Mn2 O1 177.68(5) . 3_776 ?
O9 Mn2 O6 92.32(6) . . ?
O9 Mn2 O7 91.27(6) . . ?
O9 Mn2 O10 89.66(6) . . ?
O9 Mn2 O12 87.46(5) . 2_655 ?
O10 Mn2 O1 88.02(6) . 3_776 ?
O10 Mn2 O7 83.62(6) . . ?
O12 Mn2 O1 92.71(5) 2_655 3_776 ?
O12 Mn2 O7 178.72(6) 2_655 . ?
O12 Mn2 O10 96.23(5) 2_655 . ?
O2 Mn3 O3 156.74(5) 4_475 1_455 ?
O2 Mn3 O4 99.53(5) 4_475 1_455 ?
O2 Mn3 O15 85.00(6) 4_475 . ?
O2 Mn3 O16 97.27(6) 4_475 . ?
O2 Mn3 C30 127.96(6) 4_475 1_455 ?
O3 Mn3 C30 28.78(5) 1_455 1_455 ?
O4 Mn3 O3 57.24(5) 1_455 1_455 ?
O4 Mn3 O15 91.66(6) 1_455 . ?
O4 Mn3 C30 28.48(6) 1_455 1_455 ?
O14 Mn3 O2 113.03(5) . 4_475 ?
O14 Mn3 O3 90.11(5) . 1_455 ?
O14 Mn3 O4 146.29(5) . 1_455 ?
O14 Mn3 O15 83.02(6) . . ?
O14 Mn3 O16 91.47(6) . . ?
O14 Mn3 C30 118.66(6) . 1_455 ?
O15 Mn3 O3 96.02(6) . 1_455 ?
O15 Mn3 C30 95.26(7) . 1_455 ?
O16 Mn3 O3 83.89(5) . 1_455 ?
O16 Mn3 O4 92.91(6) . 1_455 ?
O16 Mn3 O15 174.48(6) . . ?
O16 Mn3 C30 87.32(6) . 1_455 ?
C26 O1 Mn2 145.32(13) . 3_776 ?
C26 O2 Mn3 120.17(12) . 4_676 ?
Mn1 O3 Mn3 114.37(6) 1_655 1_655 ?
C30 O3 Mn1 138.88(12) . 1_655 ?
C30 O3 Mn3 87.23(11) . 1_655 ?
C30 O4 Mn3 94.75(11) . 1_655 ?
C21 O5 Mn1 127.18(12) . 3_676 ?
C21 O6 Mn2 141.63(13) . . ?
C6 O7 Mn2 122.09(15) . . ?
C8 O8 Mn1 127.46(13) . 3_676 ?
C8 O9 Mn2 138.19(13) . . ?
C3 O10 Mn2 120.92(14) . . ?
C14 O11 Mn1 88.39(11) . 4_575 ?
Mn2 O12 Mn1 112.38(6) 2_645 4_575 ?
C14 O12 Mn1 93.96(11) . 4_575 ?
C14 O12 Mn2 141.15(12) . 2_645 ?
C17 O13 Mn1 133.85(13) . . ?
C17 O14 Mn3 128.06(12) . . ?
C16 O15 Mn3 126.54(16) . . ?
C18 O16 Mn3 122.22(13) . . ?
C4 N1 C5 118.0(3) . . ?
C6 N1 C4 120.9(3) . . ?
C6 N1 C5 121.0(3) . . ?
C1 N2 C2 117.2(2) . . ?
C3 N2 C1 122.1(2) . . ?
C3 N2 C2 120.6(2) . . ?
C15 N3 C01G 118.3(3) . . ?
C16 N3 C01G 120.7(3) . . ?
C16 N3 C15 121.1(2) . . ?
C18 N4 C19 121.0(2) . . ?
C18 N4 C20 121.8(2) . . ?
C19 N4 C20 117.1(2) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C01G H01A 109.5 . . ?
N3 C01G H01B 109.5 . . ?
N3 C01G H01C 109.5 . . ?
H01A C01G H01B 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01B C01G H01C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O10 C3 N2 124.2(2) . . ?
O10 C3 H3 117.9 . . ?
N2 C3 H3 117.9 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O7 C6 N1 125.1(2) . . ?
O7 C6 H6 117.5 . . ?
N1 C6 H6 117.5 . . ?
C9 C7 H7 119.8 . . ?
C13 C7 H7 119.8 . . ?
C13 C7 C9 120.31(18) . . ?
O8 C8 C9 117.91(17) . . ?
O9 C8 O8 126.54(17) . . ?
O9 C8 C9 115.54(17) . . ?
C7 C9 C8 117.73(17) . . ?
C7 C9 C10 119.82(17) . . ?
C10 C9 C8 122.44(17) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.64(17) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C17 122.19(17) . . ?
C12 C11 C10 120.02(17) . . ?
C12 C11 C17 117.78(16) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.83(16) . . ?
C13 C12 H12 120.1 . . ?
C7 C13 C12 119.98(17) . . ?
C7 C13 C14 120.01(17) . . ?
C12 C13 C14 120.01(16) . . ?
O11 C14 O12 120.66(17) . . ?
O11 C14 C13 120.75(16) . . ?
O12 C14 C13 118.53(17) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O15 C16 N3 124.8(2) . . ?
O15 C16 H16 117.6 . . ?
N3 C16 H16 117.6 . . ?
O13 C17 O14 126.22(18) . . ?
O13 C17 C11 117.11(17) . . ?
O14 C17 C11 116.68(16) . . ?
O16 C18 N4 123.87(19) . . ?
O16 C18 H18 118.1 . . ?
N4 C18 H18 118.1 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C23 117.84(17) . . ?
O6 C21 O5 126.43(17) . . ?
O6 C21 C23 115.71(17) . . ?
C24 C23 C21 121.22(17) . . ?
C29 C23 C21 119.11(17) . . ?
C29 C23 C24 119.45(17) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.04(18) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.85(17) . . ?
C27 C25 C24 119.77(17) . . ?
C27 C25 C26 119.38(16) . . ?
O1 C26 O2 124.42(18) . . ?
O1 C26 C25 118.85(17) . . ?
O2 C26 C25 116.71(16) . . ?
C25 C27 H27 119.7 . . ?
C25 C27 C28 120.55(17) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C30 121.01(17) . . ?
C29 C28 C27 119.13(18) . . ?
C29 C28 C30 119.78(17) . . ?
C23 C29 C28 121.02(17) . . ?
C23 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
O3 C30 Mn3 63.99(10) . 1_655 ?
O3 C30 C28 120.17(17) . . ?
O4 C30 Mn3 56.77(10) . 1_655 ?
O4 C30 O3 120.67(18) . . ?
O4 C30 C28 119.14(17) . . ?
C28 C30 Mn3 174.34(13) . 1_655 ?

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 O3 C30 Mn3 124.94(18) 1_655 . . 1_655 ?
Mn1 O3 C30 O4 121.71(19) 1_655 . . . ?
Mn1 O3 C30 C28 -59.4(3) 1_655 . . . ?
Mn1 O5 C21 O6 -24.2(3) 3_676 . . . ?
Mn1 O5 C21 C23 153.95(12) 3_676 . . . ?
Mn1 O8 C8 O9 20.3(3) 3_676 . . . ?
Mn1 O8 C8 C9 -161.23(13) 3_676 . . . ?
Mn1 O11 C14 O12 -1.68(17) 4_575 . . . ?
Mn1 O11 C14 C13 -178.73(15) 4_575 . . . ?
Mn1 O12 C14 O11 1.79(18) 4_575 . . . ?
Mn1 O12 C14 C13 178.91(14) 4_575 . . . ?
Mn1 O13 C17 O14 13.5(3) . . . . ?
Mn1 O13 C17 C11 -166.30(12) . . . . ?
Mn2 O1 C26 O2 -159.12(15) 3_776 . . . ?
Mn2 O1 C26 C25 22.7(3) 3_776 . . . ?
Mn2 O6 C21 O5 20.0(3) . . . . ?
Mn2 O6 C21 C23 -158.17(14) . . . . ?
Mn2 O7 C6 N1 -159.7(2) . . . . ?
Mn2 O9 C8 O8 -39.2(3) . . . . ?
Mn2 O9 C8 C9 142.30(15) . . . . ?
Mn2 O10 C3 N2 129.0(2) . . . . ?
Mn2 O12 C14 O11 135.77(17) 2_645 . . . ?
Mn2 O12 C14 C13 -47.1(3) 2_645 . . . ?
Mn3 O2 C26 O1 -51.0(2) 4_676 . . . ?
Mn3 O2 C26 C25 127.25(14) 4_676 . . . ?
Mn3 O3 C30 O4 -3.23(18) 1_655 . . . ?
Mn3 O3 C30 C28 175.66(15) 1_655 . . . ?
Mn3 O4 C30 O3 3.48(19) 1_655 . . . ?
Mn3 O4 C30 C28 -175.43(14) 1_655 . . . ?
Mn3 O14 C17 O13 50.5(3) . . . . ?
Mn3 O14 C17 C11 -129.71(14) . . . . ?
Mn3 O15 C16 N3 -151.66(19) . . . . ?
Mn3 O16 C18 N4 178.64(16) . . . . ?
O5 C21 C23 C24 -4.7(3) . . . . ?
O5 C21 C23 C29 -179.18(16) . . . . ?
O6 C21 C23 C24 173.65(17) . . . . ?
O6 C21 C23 C29 -0.9(3) . . . . ?
O8 C8 C9 C7 172.13(17) . . . . ?
O8 C8 C9 C10 -9.2(3) . . . . ?
O9 C8 C9 C7 -9.2(3) . . . . ?
O9 C8 C9 C10 169.50(18) . . . . ?
C1 N2 C3 O10 -178.1(3) . . . . ?
C01G N3 C16 O15 179.8(3) . . . . ?
C2 N2 C3 O10 -2.7(4) . . . . ?
C4 N1 C6 O7 2.7(5) . . . . ?
C5 N1 C6 O7 179.0(3) . . . . ?
C7 C9 C10 C11 5.9(3) . . . . ?
C7 C13 C14 O11 -27.9(3) . . . . ?
C7 C13 C14 O12 155.01(17) . . . . ?
C8 C9 C10 C11 -172.73(17) . . . . ?
C9 C7 C13 C12 -2.9(3) . . . . ?
C9 C7 C13 C14 176.77(17) . . . . ?
C9 C10 C11 C12 -2.9(3) . . . . ?
C9 C10 C11 C17 176.24(17) . . . . ?
C10 C11 C12 C13 -3.0(3) . . . . ?
C10 C11 C17 O13 37.9(3) . . . . ?
C10 C11 C17 O14 -141.93(18) . . . . ?
C11 C12 C13 C7 5.9(3) . . . . ?
C11 C12 C13 C14 -173.75(17) . . . . ?
C12 C11 C17 O13 -142.92(17) . . . . ?
C12 C11 C17 O14 37.3(2) . . . . ?
C12 C13 C14 O11 151.74(18) . . . . ?
C12 C13 C14 O12 -25.4(3) . . . . ?
C13 C7 C9 C8 175.65(17) . . . . ?
C13 C7 C9 C10 -3.1(3) . . . . ?
C15 N3 C16 O15 1.0(4) . . . . ?
C17 C11 C12 C13 177.81(17) . . . . ?
C19 N4 C18 O16 0.8(4) . . . . ?
C20 N4 C18 O16 177.5(2) . . . . ?
C21 C23 C24 C25 -172.91(17) . . . . ?
C21 C23 C29 C28 172.22(16) . . . . ?
C23 C24 C25 C26 179.39(16) . . . . ?
C23 C24 C25 C27 0.2(3) . . . . ?
C24 C23 C29 C28 -2.4(3) . . . . ?
C24 C25 C26 O1 -144.51(18) . . . . ?
C24 C25 C26 O2 37.2(2) . . . . ?
C24 C25 C27 C28 -1.3(3) . . . . ?
C25 C27 C28 C29 0.5(3) . . . . ?
C25 C27 C28 C30 177.38(17) . . . . ?
C26 C25 C27 C28 179.55(16) . . . . ?
C27 C25 C26 O1 34.6(3) . . . . ?
C27 C25 C26 O2 -143.68(18) . . . . ?
C27 C28 C29 C23 1.3(3) . . . . ?
C27 C28 C30 O3 -13.3(3) . . . . ?
C27 C28 C30 O4 165.59(18) . . . . ?
C29 C23 C24 C25 1.6(3) . . . . ?
C29 C28 C30 O3 163.53(17) . . . . ?
C29 C28 C30 O4 -17.6(3) . . . . ?
C30 C28 C29 C23 -175.56(16) . . . . ?

_olex2_exptl_crystal_mounting_method no
_olex2_submission_original_sample_id A21092301A0079
_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 1.949
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_a21071304a0414
_database_code_depnum_ccdc_archive 'CCDC 2143647'
loop_
_audit_author_name
_audit_author_address
'Yong Liu'
;Sun Yat sen University 
China
;
_audit_update_record             
;
2022-01-21 deposited with the CCDC.	2023-08-20 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_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         'C7 H9 Mn N O5'
_chemical_formula_sum            'C7 H9 Mn N O5'
_chemical_formula_weight         242.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONMn
_chemical_oxdiff_usercomment     4BMOF3
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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   14.1886(2)
_cell_length_b                   14.1886(2)
_cell_length_c                   8.1307(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1417.55(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1880
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.1330
_cell_measurement_theta_min      3.5560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3096
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.683
_diffrn_reflns_theta_min         3.597
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -57.00   1.00    1.00    --  -41.14 -38.00-120.00   52
  2  ω   -116.00 -53.00   1.00    1.00    --  -41.14-155.00  37.00   63
  3  ω     32.00 103.00   1.00    2.50    --  107.79 -30.00 -90.00   71
  4  ω     62.00 175.00   1.00    2.50    --  107.79  15.00 -60.00  113
  5  ω     61.00 113.00   1.00    2.50    --  107.79-125.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0241005000
_diffrn_orient_matrix_UB_12      -0.1011111000
_diffrn_orient_matrix_UB_13      0.1019767000
_diffrn_orient_matrix_UB_21      0.0323990000
_diffrn_orient_matrix_UB_22      0.0690949000
_diffrn_orient_matrix_UB_23      0.1580987000
_diffrn_orient_matrix_UB_31      -0.1187036000
_diffrn_orient_matrix_UB_32      -0.0268583000
_diffrn_orient_matrix_UB_33      0.0226220000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1694
_reflns_number_total             1832
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.487
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1832
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.139
_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)+(0.0529P)²+0.1156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0885
_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. Restrained distances
 O1A-C2 \\sim O1-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 O1A, O1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O1A)=1-FVAR(1)
 Sof(O1)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_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 0.77763(2) 0.76397(2) 0.89678(4) 0.00953(14) Uani 1 1 d . . . . .
O1 O 0.8955(7) 0.6066(9) 1.091(3) 0.0114(5) Uani 0.49(10) 1 d D U P A 1
O2 O 0.74950(12) 0.62146(11) 1.0197(2) 0.0143(3) Uani 1 1 d . U . . .
O3 O 0.74296(14) 0.66817(14) 0.6671(2) 0.0211(3) Uani 1 1 d . U . . .
O4 O 0.80761(13) 0.89577(12) 0.7276(2) 0.0159(3) Uani 1 1 d . U . . .
O5 O 0.86263(12) 1.04738(12) 0.8761(2) 0.0143(3) Uani 1 1 d . U . . .
N1 N 0.63847(18) 0.60007(18) 0.4399(3) 0.0233(4) Uani 1 1 d . U . . .
C1 C 0.85014(17) 0.99589(17) 0.7429(3) 0.0144(3) Uani 1 1 d . U . . .
H1 H 0.875296 1.037192 0.647379 0.017 Uiso 1 1 calc R U . . .
C2 C 0.79829(16) 0.56893(16) 1.0417(3) 0.0114(3) Uani 1 1 d D U . . .
C3 C 0.73004(16) 0.44655(15) 1.0299(3) 0.0103(3) Uani 1 1 d . U . . .
C4 C 0.61683(16) 0.39650(15) 1.0293(3) 0.0098(4) Uani 1 1 d . U . . .
H4 H 0.583562 0.438731 1.028488 0.012 Uiso 1 1 calc R U . . .
C5 C 0.6846(2) 0.6729(2) 0.5590(3) 0.0209(4) Uani 1 1 d . U . . .
H5 H 0.672175 0.731370 0.560986 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6573(2) 0.5082(2) 0.4307(4) 0.0297(5) Uani 1 1 d . U . . .
H6A H 0.718121 0.526341 0.359714 0.045 Uiso 1 1 calc R U . . .
H6B H 0.593662 0.445885 0.387742 0.045 Uiso 1 1 calc R U . . .
H6C H 0.672663 0.491918 0.538709 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5784(2) 0.6145(2) 0.3059(3) 0.0301(6) Uani 1 1 d . U . . .
H7A H 0.505872 0.553155 0.302233 0.045 Uiso 1 1 calc R U . . .
H7B H 0.614540 0.619936 0.203575 0.045 Uiso 1 1 calc R U . . .
H7C H 0.575328 0.679732 0.323845 0.045 Uiso 1 1 calc R U . . .
O1A O 0.8983(6) 0.6104(8) 1.064(3) 0.0115(5) Uani 0.51(10) 1 d D 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
Mn1 O1 2.154(9) 5_567 ?
Mn1 O2 2.1071(15) . ?
Mn1 O3 2.2153(18) . ?
Mn1 O4 2.1851(16) . ?
Mn1 O5 2.2171(15) 2_765 ?
Mn1 O5 2.2152(16) 6_657 ?
Mn1 O1A 2.128(8) 5_567 ?
O1 C2 1.270(8) . ?
O2 C2 1.258(3) . ?
O3 C5 1.233(3) . ?
O4 C1 1.241(3) . ?
O5 C1 1.268(3) . ?
N1 C5 1.326(3) . ?
N1 C6 1.458(4) . ?
N1 C7 1.459(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.510(3) . ?
C2 O1A 1.248(7) . ?
C3 C4 1.394(3) . ?
C3 C4 1.392(3) 3_665 ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 87.7(6) 5_567 . ?
O1 Mn1 O4 91.8(5) 5_567 . ?
O1 Mn1 O5 93.2(6) 5_567 6_657 ?
O1 Mn1 O5 178.0(6) 5_567 2_765 ?
O2 Mn1 O1 90.2(4) . 5_567 ?
O2 Mn1 O3 86.19(7) . . ?
O2 Mn1 O4 169.20(6) . . ?
O2 Mn1 O5 89.69(6) . 2_765 ?
O2 Mn1 O5 94.66(6) . 6_657 ?
O2 Mn1 O1A 87.3(4) . 5_567 ?
O3 Mn1 O5 90.36(6) . 2_765 ?
O4 Mn1 O3 83.28(6) . . ?
O4 Mn1 O5 95.83(6) . 6_657 ?
O4 Mn1 O5 87.97(6) . 2_765 ?
O5 Mn1 O3 178.81(7) 6_657 . ?
O5 Mn1 O5 88.81(7) 6_657 2_765 ?
O1A Mn1 O3 92.8(6) 5_567 . ?
O1A Mn1 O4 95.6(5) 5_567 . ?
O1A Mn1 O5 175.5(7) 5_567 2_765 ?
C2 O1 Mn1 123.9(8) . 6_657 ?
C2 O2 Mn1 137.70(14) . . ?
C5 O3 Mn1 121.12(15) . . ?
C1 O4 Mn1 133.75(16) . . ?
Mn1 O5 Mn1 111.49(7) 5_567 3_675 ?
C1 O5 Mn1 120.94(14) . 3_675 ?
C1 O5 Mn1 127.42(14) . 5_567 ?
C5 N1 C6 119.7(2) . . ?
C5 N1 C7 122.1(2) . . ?
C6 N1 C7 117.9(2) . . ?
O4 C1 O5 126.4(2) . . ?
O4 C1 H1 116.8 . . ?
O5 C1 H1 116.8 . . ?
O1 C2 C3 116.2(5) . . ?
O2 C2 O1 126.8(5) . . ?
O2 C2 C3 116.47(18) . . ?
O1A C2 O2 125.0(5) . . ?
O1A C2 C3 118.4(5) . . ?
C4 C3 C2 119.94(18) . . ?
C4 C3 C2 120.16(17) 3_665 . ?
C4 C3 C4 119.80(19) 3_665 . ?
C3 C4 C3 120.20(19) 2_655 . ?
C3 C4 H4 119.9 . . ?
C3 C4 H4 119.9 2_655 . ?
O3 C5 N1 124.1(2) . . ?
O3 C5 H5 117.9 . . ?
N1 C5 H5 117.9 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 O1A Mn1 127.4(7) . 6_657 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C2 O2 -13(2) 6_657 . . . ?
Mn1 O1 C2 C3 175.6(10) 6_657 . . . ?
Mn1 O2 C2 O1 50.6(15) . . . . ?
Mn1 O2 C2 C3 -138.12(18) . . . . ?
Mn1 O2 C2 O1A 38.0(14) . . . . ?
Mn1 O3 C5 N1 -162.40(19) . . . . ?
Mn1 O4 C1 O5 -20.9(4) . . . . ?
Mn1 O5 C1 O4 158.84(18) 3_675 . . . ?
Mn1 O5 C1 O4 -26.0(3) 5_567 . . . ?
O1 C2 C3 C4 159.4(12) . . . . ?
O1 C2 C3 C4 -16.8(13) . . . 3_665 ?
O2 C2 C3 C4 -12.9(3) . . . . ?
O2 C2 C3 C4 170.9(2) . . . 3_665 ?
O2 C2 O1A Mn1 9(3) . . . 6_657 ?
C2 C3 C4 C3 -175.57(14) . . . 2_655 ?
C3 C2 O1A Mn1 -175.0(11) . . . 6_657 ?
C4 C3 C4 C3 0.7(4) 3_665 . . 2_655 ?
C6 N1 C5 O3 -1.0(4) . . . . ?
C7 N1 C5 O3 -174.2(2) . . . . ?
O1A C2 C3 C4 170.7(13) . . . . ?
O1A C2 C3 C4 -5.5(13) . . . 3_665 ?

_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 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.752
