# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a191105c
_database_code_depnum_ccdc_archive 'CCDC 2055985'
loop_
_audit_author_name
_audit_author_address
'Li Tian '
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 Mn N6 O5'
_chemical_formula_sum            'C12 H8 Mn N6 O5'
_chemical_formula_weight         371.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        '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                   17.7100(10)
_cell_length_b                   10.7460(6)
_cell_length_c                   14.6712(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.321(6)
_cell_angle_gamma                90
_cell_volume                     2679.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3267
_cell_measurement_temperature    114.6(4)
_cell_measurement_theta_max      29.4790
_cell_measurement_theta_min      2.2630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61342
_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    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5750
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      114.6(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  83.00   1.00   13.32    --   11.16  77.00 -90.00   92
  2  ω    -49.00  44.00   1.00   13.32    --   11.16 -77.00 150.00   93
;
_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      0.0070367000
_diffrn_orient_matrix_UB_12      0.0378900000
_diffrn_orient_matrix_UB_13      -0.0363471000
_diffrn_orient_matrix_UB_21      -0.0030026000
_diffrn_orient_matrix_UB_22      0.0539536000
_diffrn_orient_matrix_UB_23      0.0266271000
_diffrn_orient_matrix_UB_31      0.0410268000
_diffrn_orient_matrix_UB_32      -0.0025402000
_diffrn_orient_matrix_UB_33      0.0225534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1970
_reflns_number_total             2370
_reflns_odcompleteness_completeness 99.97
_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 1.171.39.46 (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.063
_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)+(0.0381P)²+1.3658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.52164(2) 0.82049(3) 0.34114(3) 0.01307(13) Uani 1 1 d . . . . .
O1 O 0.49769(9) 0.71147(15) 0.45042(12) 0.0199(4) Uani 1 1 d . . . . .
O2 O 0.46803(9) 0.61504(16) 0.56971(13) 0.0218(4) Uani 1 1 d . . . . .
O3 O 0.07951(9) 0.78841(15) 0.27527(12) 0.0189(4) Uani 1 1 d . . . . .
O4 O 0.09061(9) 0.59902(15) 0.22330(12) 0.0171(4) Uani 1 1 d . . . . .
O5 O 0.56709(9) 0.94444(15) 0.24243(12) 0.0199(4) Uani 1 1 d . . . . .
H5A H 0.5595 1.0241 0.2524 0.030 Uiso 1 1 d GR . . . .
H5B H 0.5427 0.9282 0.1822 0.030 Uiso 1 1 d GR . . . .
N1 N 0.35485(11) 0.90734(17) 0.45390(14) 0.0132(4) Uani 1 1 d . . . . .
N2 N 0.32591(12) 1.01393(18) 0.40579(15) 0.0190(5) Uani 1 1 d . . . . .
N3 N 0.41893(11) 1.05621(17) 0.54208(14) 0.0158(5) Uani 1 1 d . . . . .
N4 N 0.20368(11) 0.44909(17) 0.35376(14) 0.0137(4) Uani 1 1 d . . . . .
N5 N 0.24193(11) 0.34950(18) 0.33257(16) 0.0179(5) Uani 1 1 d . . . . .
N6 N 0.12148(11) 0.29662(18) 0.34197(14) 0.0158(5) Uani 1 1 d . . . . .
C1 C 0.40918(13) 0.9338(2) 0.53443(17) 0.0148(5) Uani 1 1 d . . . . .
H1 H 0.4362 0.8756 0.5786 0.018 Uiso 1 1 calc R . . . .
C2 C 0.36719(14) 1.0995(2) 0.46112(18) 0.0198(6) Uani 1 1 d . . . . .
H2 H 0.3617 1.1838 0.4463 0.024 Uiso 1 1 calc R . . . .
C3 C 0.32038(13) 0.7893(2) 0.42060(17) 0.0123(5) Uani 1 1 d . . . . .
C4 C 0.36273(13) 0.6787(2) 0.44128(16) 0.0125(5) Uani 1 1 d . . . . .
C5 C 0.32114(13) 0.5686(2) 0.41636(17) 0.0132(5) Uani 1 1 d . . . . .
H5 H 0.3473 0.4931 0.4319 0.016 Uiso 1 1 calc R . . . .
C6 C 0.24153(13) 0.5683(2) 0.36896(17) 0.0133(5) Uani 1 1 d . . . . .
C7 C 0.20071(13) 0.6795(2) 0.34115(17) 0.0132(5) Uani 1 1 d . . . . .
C8 C 0.24125(13) 0.7896(2) 0.37019(16) 0.0132(5) Uani 1 1 d . . . . .
H8 H 0.2149 0.8651 0.3556 0.016 Uiso 1 1 calc R . . . .
C9 C 0.45044(14) 0.6688(2) 0.49173(17) 0.0131(5) Uani 1 1 d . . . . .
C10 C 0.19056(14) 0.2600(2) 0.32579(19) 0.0199(6) Uani 1 1 d . . . . .
H10 H 0.2002 0.1784 0.3112 0.024 Uiso 1 1 calc R . . . .
C11 C 0.13223(13) 0.4166(2) 0.35992(17) 0.0144(5) Uani 1 1 d . . . . .
H11 H 0.0960 0.4700 0.3745 0.017 Uiso 1 1 calc R . . . .
C12 C 0.11781(13) 0.6893(2) 0.27696(17) 0.0133(5) 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
Mn01 O1 2.1225(18) . ?
Mn01 O3 2.4033(16) 7_565 ?
Mn01 O4 2.1301(16) 7_565 ?
Mn01 O5 2.2748(18) . ?
Mn01 N3 2.1875(19) 5_676 ?
Mn01 N6 2.1675(19) 6_665 ?
Mn01 C12 2.590(2) 7_565 ?
O1 C9 1.250(3) . ?
O2 C9 1.240(3) . ?
O3 Mn01 2.4032(16) 7_565 ?
O3 C12 1.259(3) . ?
O4 Mn01 2.1301(16) 7_565 ?
O4 C12 1.257(3) . ?
O5 H5A 0.8848 . ?
O5 H5B 0.8845 . ?
N1 N2 1.367(3) . ?
N1 C1 1.328(3) . ?
N1 C3 1.432(3) . ?
N2 C2 1.306(3) . ?
N3 Mn01 2.1875(19) 5_676 ?
N3 C1 1.327(3) . ?
N3 C2 1.362(3) . ?
N4 N5 1.349(3) . ?
N4 C6 1.433(3) . ?
N4 C11 1.340(3) . ?
N5 C10 1.308(3) . ?
N6 Mn01 2.1675(19) 6_565 ?
N6 C10 1.368(3) . ?
N6 C11 1.319(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.393(3) . ?
C3 C8 1.389(3) . ?
C4 C5 1.388(3) . ?
C4 C9 1.525(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 C7 1.397(3) . ?
C7 C8 1.388(3) . ?
C7 C12 1.509(3) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 Mn01 2.590(2) 7_565 ?

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 Mn01 O3 90.05(6) . 7_565 ?
O1 Mn01 O4 101.52(7) . 7_565 ?
O1 Mn01 O5 170.29(6) . . ?
O1 Mn01 N3 84.09(7) . 5_676 ?
O1 Mn01 N6 90.64(7) . 6_665 ?
O1 Mn01 C12 97.32(7) . 7_565 ?
O3 Mn01 C12 28.90(6) 7_565 7_565 ?
O4 Mn01 O3 57.73(6) 7_565 7_565 ?
O4 Mn01 O5 86.14(6) 7_565 . ?
O4 Mn01 N3 106.58(7) 7_565 5_676 ?
O4 Mn01 N6 153.68(7) 7_565 6_665 ?
O4 Mn01 C12 28.84(7) 7_565 7_565 ?
O5 Mn01 O3 99.15(6) . 7_565 ?
O5 Mn01 C12 92.26(7) . 7_565 ?
N3 Mn01 O3 161.81(7) 5_676 7_565 ?
N3 Mn01 O5 88.03(7) 5_676 . ?
N3 Mn01 C12 135.00(7) 5_676 7_565 ?
N6 Mn01 O3 99.51(7) 6_665 7_565 ?
N6 Mn01 O5 84.81(7) 6_665 . ?
N6 Mn01 N3 97.76(7) 6_665 5_676 ?
N6 Mn01 C12 127.09(8) 6_665 7_565 ?
C9 O1 Mn01 150.67(15) . . ?
C12 O3 Mn01 83.80(13) . 7_565 ?
C12 O4 Mn01 96.32(14) . 7_565 ?
Mn01 O5 H5A 111.4 . . ?
Mn01 O5 H5B 111.1 . . ?
H5A O5 H5B 107.5 . . ?
N2 N1 C3 120.23(18) . . ?
C1 N1 N2 110.65(18) . . ?
C1 N1 C3 128.7(2) . . ?
C2 N2 N1 101.88(19) . . ?
C1 N3 Mn01 133.55(17) . 5_676 ?
C1 N3 C2 103.0(2) . . ?
C2 N3 Mn01 122.26(16) . 5_676 ?
N5 N4 C6 120.10(19) . . ?
C11 N4 N5 110.70(18) . . ?
C11 N4 C6 129.2(2) . . ?
C10 N5 N4 102.54(19) . . ?
C10 N6 Mn01 126.88(16) . 6_565 ?
C11 N6 Mn01 129.82(17) . 6_565 ?
C11 N6 C10 103.3(2) . . ?
N1 C1 N3 109.4(2) . . ?
N1 C1 H1 125.3 . . ?
N3 C1 H1 125.3 . . ?
N2 C2 N3 115.0(2) . . ?
N2 C2 H2 122.5 . . ?
N3 C2 H2 122.5 . . ?
C4 C3 N1 122.0(2) . . ?
C8 C3 N1 116.7(2) . . ?
C8 C3 C4 121.3(2) . . ?
C3 C4 C9 125.3(2) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C9 117.4(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 N4 116.5(2) . . ?
C5 C6 C7 120.9(2) . . ?
C7 C6 N4 122.5(2) . . ?
C6 C7 C12 125.1(2) . . ?
C8 C7 C6 117.3(2) . . ?
C8 C7 C12 117.4(2) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.3(2) . . ?
C7 C8 H8 119.4 . . ?
O1 C9 C4 117.9(2) . . ?
O2 C9 O1 126.1(2) . . ?
O2 C9 C4 116.0(2) . . ?
N5 C10 N6 114.4(2) . . ?
N5 C10 H10 122.8 . . ?
N6 C10 H10 122.8 . . ?
N4 C11 H11 125.4 . . ?
N6 C11 N4 109.1(2) . . ?
N6 C11 H11 125.4 . . ?
O3 C12 Mn01 67.30(12) . 7_565 ?
O3 C12 C7 119.7(2) . . ?
O4 C12 Mn01 54.83(11) . 7_565 ?
O4 C12 O3 122.1(2) . . ?
O4 C12 C7 118.1(2) . . ?
C7 C12 Mn01 172.95(17) . 7_565 ?

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
Mn01 O1 C9 O2 -168.8(2) . . . . ?
Mn01 O1 C9 C4 13.5(4) . . . . ?
Mn01 O3 C12 O4 2.7(2) 7_565 . . . ?
Mn01 O3 C12 C7 179.3(2) 7_565 . . . ?
Mn01 O4 C12 O3 -3.0(3) 7_565 . . . ?
Mn01 O4 C12 C7 -179.69(19) 7_565 . . . ?
Mn01 N3 C1 N1 167.18(17) 5_676 . . . ?
Mn01 N3 C2 N2 -168.03(18) 5_676 . . . ?
Mn01 N6 C10 N5 -178.60(17) 6_565 . . . ?
Mn01 N6 C11 N4 178.95(15) 6_565 . . . ?
N1 N2 C2 N3 -1.6(3) . . . . ?
N1 C3 C4 C5 171.7(2) . . . . ?
N1 C3 C4 C9 -6.3(4) . . . . ?
N1 C3 C8 C7 -175.0(2) . . . . ?
N2 N1 C1 N3 -0.8(3) . . . . ?
N2 N1 C3 C4 154.5(2) . . . . ?
N2 N1 C3 C8 -28.4(3) . . . . ?
N4 N5 C10 N6 -0.3(3) . . . . ?
N4 C6 C7 C8 172.0(2) . . . . ?
N4 C6 C7 C12 -12.1(4) . . . . ?
N5 N4 C6 C5 -37.8(3) . . . . ?
N5 N4 C6 C7 144.5(2) . . . . ?
N5 N4 C11 N6 -0.8(3) . . . . ?
C1 N1 N2 C2 1.4(3) . . . . ?
C1 N1 C3 C4 -33.2(4) . . . . ?
C1 N1 C3 C8 143.8(3) . . . . ?
C1 N3 C2 N2 1.1(3) . . . . ?
C2 N3 C1 N1 -0.1(3) . . . . ?
C3 N1 N2 C2 175.0(2) . . . . ?
C3 N1 C1 N3 -173.7(2) . . . . ?
C3 C4 C5 C6 2.9(4) . . . . ?
C3 C4 C9 O1 -65.7(3) . . . . ?
C3 C4 C9 O2 116.3(3) . . . . ?
C4 C3 C8 C7 2.1(4) . . . . ?
C4 C5 C6 N4 -175.2(2) . . . . ?
C4 C5 C6 C7 2.5(4) . . . . ?
C5 C4 C9 O1 116.3(2) . . . . ?
C5 C4 C9 O2 -61.7(3) . . . . ?
C5 C6 C7 C8 -5.6(4) . . . . ?
C5 C6 C7 C12 170.3(2) . . . . ?
C6 N4 N5 C10 178.9(2) . . . . ?
C6 N4 C11 N6 -178.8(2) . . . . ?
C6 C7 C8 C3 3.3(4) . . . . ?
C6 C7 C12 O3 162.0(2) . . . . ?
C6 C7 C12 O4 -21.2(4) . . . . ?
C8 C3 C4 C5 -5.2(4) . . . . ?
C8 C3 C4 C9 176.8(2) . . . . ?
C8 C7 C12 O3 -22.1(3) . . . . ?
C8 C7 C12 O4 154.7(2) . . . . ?
C9 C4 C5 C6 -178.9(2) . . . . ?
C10 N6 C11 N4 0.5(3) . . . . ?
C11 N4 N5 C10 0.7(3) . . . . ?
C11 N4 C6 C5 140.1(3) . . . . ?
C11 N4 C6 C7 -37.6(4) . . . . ?
C11 N6 C10 N5 -0.1(3) . . . . ?
C12 C7 C8 C3 -172.9(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-11-06
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.624

####################################################################### 
# 
# 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_a201110a
_database_code_depnum_ccdc_archive 'CCDC 2055986'
loop_
_audit_author_name
_audit_author_address
'Li Tian '
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 Mn N6 O5'
_chemical_formula_sum            'C12 H8 Mn N6 O5'
_chemical_formula_weight         371.18
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7592(7)
_cell_length_b                   9.3448(6)
_cell_length_c                   9.8941(7)
_cell_angle_alpha                110.237(6)
_cell_angle_beta                 110.252(7)
_cell_angle_gamma                103.825(6)
_cell_volume                     651.02(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2510
_cell_measurement_theta_min      2.5590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71171
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4625
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -17.00   1.00    7.79    --  -10.61  77.00  30.00   26
  2  ω    -58.00  32.00   1.00    7.79    --   11.40 -57.00 150.00   90
  3  ω    -16.00  66.00   1.00    7.79    --   11.40  57.00  90.00   82
  4  ω    -16.00  81.00   1.00    7.79    --   11.40  57.00 -60.00   97
;
_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      -0.0591012000
_diffrn_orient_matrix_UB_12      -0.0722729000
_diffrn_orient_matrix_UB_13      -0.0762193000
_diffrn_orient_matrix_UB_21      -0.0651356000
_diffrn_orient_matrix_UB_22      -0.0131145000
_diffrn_orient_matrix_UB_23      0.0266466000
_diffrn_orient_matrix_UB_31      -0.0346106000
_diffrn_orient_matrix_UB_32      0.0495173000
_diffrn_orient_matrix_UB_33      -0.0312995000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2082
_reflns_number_total             2296
_reflns_odcompleteness_completeness 100.00
_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 1.171.40.84a (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.071
_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)+(0.0268P)²+0.3940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O5-H5B = O5-H5A
 0.85 with sigma of 0.01
 H5B-H5A
 1.37 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C7(H7), C8(H8), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.37875(4) 0.70322(4) 0.51082(4) 0.01135(12) Uani 1 1 d . . . . .
O1 O 0.21234(18) 0.44368(18) 0.32505(18) 0.0143(3) Uani 1 1 d . . . . .
O2 O 0.41992(18) 0.34197(18) 0.33263(18) 0.0137(3) Uani 1 1 d . . . . .
O3 O 0.51578(19) 0.75634(18) 0.38340(18) 0.0143(3) Uani 1 1 d . . . . .
O4 O 0.7690(2) 0.7176(2) 0.44716(19) 0.0201(4) Uani 1 1 d . . . . .
O5 O 0.5071(2) 0.9860(2) 0.6829(2) 0.0208(4) Uani 1 1 d D . . . .
N1 N -0.1494(2) 0.1870(2) 0.1596(2) 0.0123(4) Uani 1 1 d . . . . .
N2 N -0.2981(2) 0.1972(2) 0.0614(2) 0.0149(4) Uani 1 1 d . . . . .
N3 N -0.2527(2) 0.2960(2) 0.3216(2) 0.0147(4) Uani 1 1 d . . . . .
N4 N 0.8685(2) 0.6817(2) 0.2017(2) 0.0120(4) Uani 1 1 d . . . . .
N5 N 0.9481(2) 0.8511(2) 0.2707(2) 0.0207(5) Uani 1 1 d . . . . .
N6 N 1.1478(2) 0.7462(2) 0.3568(2) 0.0152(4) Uani 1 1 d . . . . .
C1 C -0.3524(3) 0.2650(3) 0.1659(3) 0.0148(5) Uani 1 1 d . . . . .
H1 H -0.4516 0.2900 0.1358 0.018 Uiso 1 1 calc R . . . .
C2 C -0.1262(3) 0.2439(3) 0.3111(3) 0.0153(5) Uani 1 1 d . . . . .
H2 H -0.0352 0.2469 0.3973 0.018 Uiso 1 1 calc R . . . .
C3 C -0.0641(3) 0.0988(3) 0.0838(3) 0.0118(5) Uani 1 1 d . . . . .
C4 C 0.1201(3) 0.1582(3) 0.1411(3) 0.0118(5) Uani 1 1 d . . . . .
C5 C 0.1781(3) 0.0536(3) 0.0525(3) 0.0128(5) Uani 1 1 d . . . . .
H5 H 0.2998 0.0881 0.0868 0.015 Uiso 1 1 calc R . . . .
C6 C 0.2614(3) 0.3278(3) 0.2810(3) 0.0116(5) Uani 1 1 d . . . . .
C7 C 1.1149(3) 0.8830(3) 0.3607(3) 0.0200(5) Uani 1 1 d . . . . .
H7 H 1.2041 0.9907 0.4227 0.024 Uiso 1 1 calc R . . . .
C8 C 0.9882(3) 0.6227(3) 0.2542(3) 0.0153(5) Uani 1 1 d . . . . .
H8 H 0.9633 0.5104 0.2232 0.018 Uiso 1 1 calc R . . . .
C9 C 0.6798(3) 0.5906(3) 0.1009(3) 0.0126(5) Uani 1 1 d . . . . .
C10 C 0.5645(3) 0.6052(3) 0.1680(3) 0.0121(5) Uani 1 1 d . . . . .
C11 C 0.3826(3) 0.5126(3) 0.0627(3) 0.0127(5) Uani 1 1 d . . . . .
H11 H 0.3020 0.5205 0.1032 0.015 Uiso 1 1 calc R . . . .
C12 C 0.6261(3) 0.7011(3) 0.3491(3) 0.0132(5) Uani 1 1 d . . . . .
H5A H 0.501(3) 1.062(2) 0.656(3) 0.026(7) Uiso 1 1 d D . . . .
H5B H 0.554(4) 1.031(3) 0.7863(13) 0.055(11) Uiso 1 1 d 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 O1 2.1810(15) . ?
Mn1 O2 2.1458(14) 2_666 ?
Mn1 O3 2.1148(15) . ?
Mn1 O5 2.2996(16) . ?
Mn1 N3 2.2869(19) 2_566 ?
Mn1 N6 2.2922(18) 1_455 ?
O1 C6 1.254(3) . ?
O2 Mn1 2.1457(14) 2_666 ?
O2 C6 1.258(2) . ?
O3 C12 1.288(3) . ?
O4 C12 1.223(3) . ?
O5 H5A 0.845(10) . ?
O5 H5B 0.849(10) . ?
N1 N2 1.377(2) . ?
N1 C2 1.326(3) . ?
N1 C3 1.434(3) . ?
N2 C1 1.314(3) . ?
N3 Mn1 2.2869(19) 2_566 ?
N3 C1 1.363(3) . ?
N3 C2 1.333(3) . ?
N4 N5 1.362(3) . ?
N4 C8 1.331(3) . ?
N4 C9 1.432(3) . ?
N5 C7 1.314(3) . ?
N6 Mn1 2.2923(18) 1_655 ?
N6 C7 1.366(3) . ?
N6 C8 1.324(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.397(3) . ?
C3 C5 1.380(3) 2 ?
C4 C5 1.391(3) . ?
C4 C6 1.522(3) . ?
C5 C3 1.380(3) 2 ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.395(3) . ?
C9 C11 1.380(3) 2_665 ?
C10 C11 1.394(3) . ?
C10 C12 1.514(3) . ?
C11 C9 1.380(3) 2_665 ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O5 168.94(6) . . ?
O1 Mn1 N3 96.50(6) . 2_566 ?
O1 Mn1 N6 82.37(6) . 1_455 ?
O2 Mn1 O1 97.17(6) 2_666 . ?
O2 Mn1 O5 93.54(6) 2_666 . ?
O2 Mn1 N3 86.25(6) 2_666 2_566 ?
O2 Mn1 N6 174.27(6) 2_666 1_455 ?
O3 Mn1 O1 94.75(6) . . ?
O3 Mn1 O2 95.79(6) . 2_666 ?
O3 Mn1 O5 86.86(6) . . ?
O3 Mn1 N3 168.23(6) . 2_566 ?
O3 Mn1 N6 89.94(6) . 1_455 ?
N3 Mn1 O5 81.44(7) 2_566 . ?
N3 Mn1 N6 88.13(7) 2_566 1_455 ?
N6 Mn1 O5 86.70(6) 1_455 . ?
C6 O1 Mn1 127.70(13) . . ?
C6 O2 Mn1 145.23(14) . 2_666 ?
C12 O3 Mn1 130.28(13) . . ?
Mn1 O5 H5A 126.6(16) . . ?
Mn1 O5 H5B 125.3(18) . . ?
H5A O5 H5B 107.3(15) . . ?
N2 N1 C3 118.32(17) . . ?
C2 N1 N2 110.36(17) . . ?
C2 N1 C3 130.53(18) . . ?
C1 N2 N1 101.78(17) . . ?
C1 N3 Mn1 120.54(14) . 2_566 ?
C2 N3 Mn1 129.15(15) . 2_566 ?
C2 N3 C1 102.78(19) . . ?
N5 N4 C9 122.07(16) . . ?
C8 N4 N5 109.99(17) . . ?
C8 N4 C9 127.68(18) . . ?
C7 N5 N4 102.17(17) . . ?
C7 N6 Mn1 135.28(15) . 1_655 ?
C8 N6 Mn1 121.19(15) . 1_655 ?
C8 N6 C7 102.21(18) . . ?
N2 C1 N3 115.14(19) . . ?
N2 C1 H1 122.4 . . ?
N3 C1 H1 122.4 . . ?
N1 C2 N3 109.92(18) . . ?
N1 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
C4 C3 N1 123.94(19) . . ?
C5 C3 N1 114.89(18) 2 . ?
C5 C3 C4 121.2(2) 2 . ?
C3 C4 C6 127.46(19) . . ?
C5 C4 C3 115.6(2) . . ?
C5 C4 C6 116.84(18) . . ?
C3 C5 C4 123.3(2) 2 . ?
C3 C5 H5 118.4 2 . ?
C4 C5 H5 118.4 . . ?
O1 C6 O2 125.7(2) . . ?
O1 C6 C4 117.86(18) . . ?
O2 C6 C4 116.12(18) . . ?
N5 C7 N6 115.1(2) . . ?
N5 C7 H7 122.5 . . ?
N6 C7 H7 122.5 . . ?
N4 C8 H8 124.7 . . ?
N6 C8 N4 110.55(19) . . ?
N6 C8 H8 124.7 . . ?
C10 C9 N4 120.5(2) . . ?
C11 C9 N4 117.79(19) 2_665 . ?
C11 C9 C10 121.70(19) 2_665 . ?
C9 C10 C11 117.3(2) . . ?
C9 C10 C12 123.86(19) . . ?
C11 C10 C12 118.5(2) . . ?
C9 C11 C10 121.0(2) 2_665 . ?
C9 C11 H11 119.5 2_665 . ?
C10 C11 H11 119.5 . . ?
O3 C12 C10 114.23(18) . . ?
O4 C12 O3 126.3(2) . . ?
O4 C12 C10 119.45(19) . . ?

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 C6 O2 -3.0(3) . . . . ?
Mn1 O1 C6 C4 -176.64(13) . . . . ?
Mn1 O2 C6 O1 103.9(3) 2_666 . . . ?
Mn1 O2 C6 C4 -82.3(3) 2_666 . . . ?
Mn1 O3 C12 O4 -60.4(3) . . . . ?
Mn1 O3 C12 C10 118.50(18) . . . . ?
Mn1 N3 C1 N2 -151.77(15) 2_566 . . . ?
Mn1 N3 C2 N1 149.32(15) 2_566 . . . ?
Mn1 N6 C7 N5 -165.37(17) 1_655 . . . ?
Mn1 N6 C8 N4 168.39(14) 1_655 . . . ?
N1 N2 C1 N3 -1.2(2) . . . . ?
N1 C3 C4 C5 179.1(2) . . . . ?
N1 C3 C4 C6 -5.5(3) . . . . ?
N2 N1 C2 N3 -1.1(2) . . . . ?
N2 N1 C3 C4 134.7(2) . . . . ?
N2 N1 C3 C5 -45.9(3) . . . 2 ?
N4 N5 C7 N6 -1.1(3) . . . . ?
N4 C9 C10 C11 -179.87(18) . . . . ?
N4 C9 C10 C12 -6.2(3) . . . . ?
N5 N4 C8 N6 -0.2(3) . . . . ?
N5 N4 C9 C10 -68.0(3) . . . . ?
N5 N4 C9 C11 112.8(2) . . . 2_665 ?
C1 N3 C2 N1 0.4(2) . . . . ?
C2 N1 N2 C1 1.4(2) . . . . ?
C2 N1 C3 C4 -56.5(3) . . . . ?
C2 N1 C3 C5 122.9(2) . . . 2 ?
C2 N3 C1 N2 0.6(3) . . . . ?
C3 N1 N2 C1 172.30(18) . . . . ?
C3 N1 C2 N3 -170.6(2) . . . . ?
C3 C4 C5 C3 0.3(4) . . . 2 ?
C3 C4 C6 O1 -19.7(3) . . . . ?
C3 C4 C6 O2 166.1(2) . . . . ?
C5 C3 C4 C5 -0.3(3) 2 . . . ?
C5 C3 C4 C6 175.1(2) 2 . . . ?
C5 C4 C6 O1 155.7(2) . . . . ?
C5 C4 C6 O2 -18.6(3) . . . . ?
C6 C4 C5 C3 -175.6(2) . . . 2 ?
C7 N6 C8 N4 -0.4(3) . . . . ?
C8 N4 N5 C7 0.8(3) . . . . ?
C8 N4 C9 C10 105.5(3) . . . . ?
C8 N4 C9 C11 -73.7(3) . . . 2_665 ?
C8 N6 C7 N5 0.9(3) . . . . ?
C9 N4 N5 C7 175.3(2) . . . . ?
C9 N4 C8 N6 -174.3(2) . . . . ?
C9 C10 C11 C9 0.7(3) . . . 2_665 ?
C9 C10 C12 O3 154.0(2) . . . . ?
C9 C10 C12 O4 -27.0(3) . . . . ?
C11 C9 C10 C11 -0.7(3) 2_665 . . . ?
C11 C9 C10 C12 173.0(2) 2_665 . . . ?
C11 C10 C12 O3 -32.4(3) . . . . ?
C11 C10 C12 O4 146.6(2) . . . . ?
C12 C10 C11 C9 -173.31(19) . . . 2_665 ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-11-10
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.840

####################################################################### 
# 
# 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_a191204b
_database_code_depnum_ccdc_archive 'CCDC 2055989'
loop_
_audit_author_name
_audit_author_address
'Li Tian '
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_audit_creation_date             2019-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 Mn N6 O5'
_chemical_formula_sum            'C12 H8 Mn N6 O5'
_chemical_formula_weight         371.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.4986(10)
_cell_length_b                   7.1737(3)
_cell_length_c                   17.4036(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.698(4)
_cell_angle_gamma                90
_cell_volume                     2678.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3713
_cell_measurement_temperature    140.0(7)
_cell_measurement_theta_max      29.4180
_cell_measurement_theta_min      2.8950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75391
_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    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.0(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  55.00   1.00   10.17    --  -11.24  77.00   0.00   84
  2  ω    -86.00   8.00   1.00   10.17    --  -11.24 -38.00-120.00   94
;
_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      0.0068650000
_diffrn_orient_matrix_UB_12      0.0881776000
_diffrn_orient_matrix_UB_13      0.0169093000
_diffrn_orient_matrix_UB_21      -0.0136277000
_diffrn_orient_matrix_UB_22      -0.0288594000
_diffrn_orient_matrix_UB_23      0.0340985000
_diffrn_orient_matrix_UB_31      0.0293205000
_diffrn_orient_matrix_UB_32      -0.0341068000
_diffrn_orient_matrix_UB_33      0.0148682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2083
_reflns_number_total             2364
_reflns_odcompleteness_completeness 99.97
_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 1.171.39.46 (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.030
_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)+(0.0350P)²+1.8670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O5-H5B = O5-H5A
 0.85 with sigma of 0.01
 H5B-H5A
 1.37 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.34620(2) 0.05126(4) 0.29368(2) 0.01334(11) Uani 1 1 d . . . . .
O1 O 0.39618(6) 0.19768(19) 0.38668(8) 0.0191(3) Uani 1 1 d . . . . .
O2 O 0.48780(7) 0.0464(2) 0.39814(10) 0.0314(4) Uani 1 1 d . . . . .
O3 O 0.26132(6) 0.2130(2) 0.29149(7) 0.0213(3) Uani 1 1 d . . . . .
O4 O 0.18868(6) 0.42467(19) 0.31303(7) 0.0185(3) Uani 1 1 d . . . . .
O5 O 0.43009(7) -0.1103(3) 0.27536(11) 0.0371(4) Uani 1 1 d D . . . .
N1 N 0.29657(7) 0.5905(2) 0.44560(9) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.33618(9) 0.6866(3) 0.49537(11) 0.0336(5) Uani 1 1 d . . . . .
N3 N 0.32323(8) 0.8366(2) 0.38251(9) 0.0191(4) Uani 1 1 d . . . . .
N4 N 0.44005(7) 0.5863(2) 0.63479(9) 0.0165(4) Uani 1 1 d . . . . .
N5 N 0.42966(9) 0.4517(2) 0.68699(11) 0.0276(4) Uani 1 1 d . . . . .
N6 N 0.38453(8) 0.7211(2) 0.71919(9) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.24231(8) 0.2880(3) 0.42057(10) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.27140(8) 0.4165(3) 0.47074(11) 0.0133(4) Uani 1 1 d . . . . .
C3 C 0.22127(8) 0.1217(3) 0.45131(10) 0.0136(4) Uani 1 1 d . . . . .
H3 H 0.2018 0.0342 0.4185 0.016 Uiso 1 1 calc R . . . .
C4 C 0.35066(11) 0.8311(3) 0.45459(13) 0.0327(6) Uani 1 1 d . . . . .
H4 H 0.3778 0.9234 0.4737 0.039 Uiso 1 1 calc R . . . .
C5 C 0.28933(9) 0.6841(3) 0.37935(11) 0.0193(4) Uani 1 1 d . . . . .
H5 H 0.2639 0.6467 0.3369 0.023 Uiso 1 1 calc R . . . .
C6 C 0.23048(8) 0.3114(3) 0.33462(10) 0.0133(4) Uani 1 1 d . . . . .
C7 C 0.45310(9) 0.1813(3) 0.40936(11) 0.0191(4) Uani 1 1 d . . . . .
C8 C 0.47924(9) 0.3443(3) 0.45594(11) 0.0180(4) Uani 1 1 d . . . . .
C9 C 0.45155(9) 0.3924(3) 0.52305(11) 0.0192(4) Uani 1 1 d . . . . .
H9 H 0.4189 0.3203 0.5393 0.023 Uiso 1 1 calc R . . . .
C10 C 0.47152(9) 0.5450(3) 0.56617(11) 0.0166(4) Uani 1 1 d . . . . .
C11 C 0.39647(11) 0.5395(3) 0.73654(13) 0.0304(5) Uani 1 1 d . . . . .
H11 H 0.3823 0.4819 0.7800 0.036 Uiso 1 1 calc R . . . .
C12 C 0.41204(9) 0.7448(3) 0.65454(11) 0.0195(4) Uani 1 1 d . . . . .
H12 H 0.4121 0.8553 0.6266 0.023 Uiso 1 1 calc R . . . .
H5A H 0.4593(9) -0.087(4) 0.3083(12) 0.058(10) Uiso 1 1 d D . . . .
H5B H 0.4408(13) -0.188(4) 0.2434(14) 0.081(12) Uiso 1 1 d 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
Mn01 O1 2.1572(13) . ?
Mn01 O3 2.1606(14) . ?
Mn01 O4 2.1578(13) 4_545 ?
Mn01 O5 2.1845(15) . ?
Mn01 N3 2.2591(16) 1_545 ?
Mn01 N6 2.2726(17) 6_565 ?
O1 C7 1.267(2) . ?
O2 C7 1.245(2) . ?
O3 C6 1.251(2) . ?
O4 Mn01 2.1578(13) 4 ?
O4 C6 1.251(2) . ?
O5 H5A 0.839(10) . ?
O5 H5B 0.831(10) . ?
N1 N2 1.362(2) . ?
N1 C2 1.439(2) . ?
N1 C5 1.335(2) . ?
N2 C4 1.305(3) . ?
N3 Mn01 2.2590(16) 1_565 ?
N3 C4 1.352(3) . ?
N3 C5 1.314(3) . ?
N4 N5 1.354(2) . ?
N4 C10 1.441(2) . ?
N4 C12 1.342(3) . ?
N5 C11 1.315(3) . ?
N6 Mn01 2.2726(17) 6_566 ?
N6 C11 1.358(3) . ?
N6 C12 1.316(2) . ?
C1 C2 1.390(3) . ?
C1 C3 1.394(3) . ?
C1 C6 1.510(3) . ?
C2 C3 1.383(3) 7_556 ?
C3 C2 1.383(3) 7_556 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.510(3) . ?
C8 C9 1.388(3) . ?
C8 C10 1.397(3) 5_666 ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 C8 1.397(3) 5_666 ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn01 O3 97.53(5) . . ?
O1 Mn01 O4 168.33(5) . 4_545 ?
O1 Mn01 O5 89.54(6) . . ?
O1 Mn01 N3 86.48(5) . 1_545 ?
O1 Mn01 N6 84.07(6) . 6_565 ?
O3 Mn01 O5 170.62(6) . . ?
O3 Mn01 N3 98.99(6) . 1_545 ?
O3 Mn01 N6 86.62(6) . 6_565 ?
O4 Mn01 O3 87.97(5) 4_545 . ?
O4 Mn01 O5 84.00(6) 4_545 . ?
O4 Mn01 N3 102.89(6) 4_545 1_545 ?
O4 Mn01 N6 86.00(6) 4_545 6_565 ?
O5 Mn01 N3 87.55(7) . 1_545 ?
O5 Mn01 N6 88.00(7) . 6_565 ?
N3 Mn01 N6 169.58(6) 1_545 6_565 ?
C7 O1 Mn01 127.81(12) . . ?
C6 O3 Mn01 140.54(12) . . ?
C6 O4 Mn01 137.29(12) . 4 ?
Mn01 O5 H5A 112.4(18) . . ?
Mn01 O5 H5B 136.2(19) . . ?
H5A O5 H5B 111.3(16) . . ?
N2 N1 C2 118.52(16) . . ?
C5 N1 N2 109.13(16) . . ?
C5 N1 C2 132.35(16) . . ?
C4 N2 N1 102.56(17) . . ?
C4 N3 Mn01 123.61(13) . 1_565 ?
C5 N3 Mn01 133.16(13) . 1_565 ?
C5 N3 C4 102.83(17) . . ?
N5 N4 C10 121.07(16) . . ?
C12 N4 N5 109.65(16) . . ?
C12 N4 C10 128.98(17) . . ?
C11 N5 N4 102.63(17) . . ?
C11 N6 Mn01 129.26(14) . 6_566 ?
C12 N6 Mn01 126.47(14) . 6_566 ?
C12 N6 C11 103.02(17) . . ?
C2 C1 C3 118.04(17) . . ?
C2 C1 C6 126.04(17) . . ?
C3 C1 C6 115.91(16) . . ?
C1 C2 N1 123.14(17) . . ?
C3 C2 N1 116.67(17) 7_556 . ?
C3 C2 C1 120.17(17) 7_556 . ?
C1 C3 H3 119.1 . . ?
C2 C3 C1 121.79(18) 7_556 . ?
C2 C3 H3 119.1 7_556 . ?
N2 C4 N3 115.02(19) . . ?
N2 C4 H4 122.5 . . ?
N3 C4 H4 122.5 . . ?
N1 C5 H5 124.8 . . ?
N3 C5 N1 110.45(17) . . ?
N3 C5 H5 124.8 . . ?
O3 C6 O4 125.76(17) . . ?
O3 C6 C1 117.99(17) . . ?
O4 C6 C1 116.20(16) . . ?
O1 C7 C8 114.45(17) . . ?
O2 C7 O1 126.85(19) . . ?
O2 C7 C8 118.69(18) . . ?
C9 C8 C7 118.61(17) . . ?
C9 C8 C10 117.67(18) . 5_666 ?
C10 C8 C7 123.67(18) 5_666 . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.28(18) . . ?
C10 C9 H9 119.4 . . ?
C8 C10 N4 121.08(17) 5_666 . ?
C9 C10 N4 117.87(17) . . ?
C9 C10 C8 121.05(18) . 5_666 ?
N5 C11 N6 114.61(19) . . ?
N5 C11 H11 122.7 . . ?
N6 C11 H11 122.7 . . ?
N4 C12 H12 125.0 . . ?
N6 C12 N4 110.09(18) . . ?
N6 C12 H12 125.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn01 O1 C7 O2 -21.2(3) . . . . ?
Mn01 O1 C7 C8 160.04(13) . . . . ?
Mn01 O3 C6 O4 162.64(14) . . . . ?
Mn01 O3 C6 C1 -19.9(3) . . . . ?
Mn01 O4 C6 O3 -11.2(3) 4 . . . ?
Mn01 O4 C6 C1 171.36(12) 4 . . . ?
Mn01 N3 C4 N2 -173.39(17) 1_565 . . . ?
Mn01 N3 C5 N1 171.93(13) 1_565 . . . ?
Mn01 N6 C11 N5 -167.35(15) 6_566 . . . ?
Mn01 N6 C12 N4 167.12(13) 6_566 . . . ?
O1 C7 C8 C9 58.5(3) . . . . ?
O1 C7 C8 C10 -118.9(2) . . . 5_666 ?
O2 C7 C8 C9 -120.3(2) . . . . ?
O2 C7 C8 C10 62.2(3) . . . 5_666 ?
N1 N2 C4 N3 0.4(3) . . . . ?
N2 N1 C2 C1 -165.21(18) . . . . ?
N2 N1 C2 C3 13.2(3) . . . 7_556 ?
N2 N1 C5 N3 1.1(2) . . . . ?
N4 N5 C11 N6 0.5(3) . . . . ?
N5 N4 C10 C8 -131.3(2) . . . 5_666 ?
N5 N4 C10 C9 48.6(3) . . . . ?
N5 N4 C12 N6 1.4(2) . . . . ?
C2 N1 N2 C4 178.76(19) . . . . ?
C2 N1 C5 N3 -178.48(18) . . . . ?
C2 C1 C3 C2 0.1(3) . . . 7_556 ?
C2 C1 C6 O3 109.7(2) . . . . ?
C2 C1 C6 O4 -72.6(2) . . . . ?
C3 C1 C2 N1 178.23(16) . . . . ?
C3 C1 C2 C3 -0.1(3) . . . 7_556 ?
C3 C1 C6 O3 -70.9(2) . . . . ?
C3 C1 C6 O4 106.8(2) . . . . ?
C4 N3 C5 N1 -0.8(2) . . . . ?
C5 N1 N2 C4 -0.9(2) . . . . ?
C5 N1 C2 C1 14.3(3) . . . . ?
C5 N1 C2 C3 -167.3(2) . . . 7_556 ?
C5 N3 C4 N2 0.2(3) . . . . ?
C6 C1 C2 N1 -2.3(3) . . . . ?
C6 C1 C2 C3 179.32(17) . . . 7_556 ?
C6 C1 C3 C2 -179.37(16) . . . 7_556 ?
C7 C8 C9 C10 -177.03(18) . . . . ?
C8 C9 C10 N4 179.56(18) . . . . ?
C8 C9 C10 C8 -0.6(3) . . . 5_666 ?
C10 N4 N5 C11 -175.33(18) . . . . ?
C10 N4 C12 N6 175.05(17) . . . . ?
C10 C8 C9 C10 0.6(3) 5_666 . . . ?
C11 N6 C12 N4 -1.0(2) . . . . ?
C12 N4 N5 C11 -1.1(2) . . . . ?
C12 N4 C10 C8 55.7(3) . . . 5_666 ?
C12 N4 C10 C9 -124.4(2) . . . . ?
C12 N6 C11 N5 0.3(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-12-04
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.841

