# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 2168387'
loop_
_audit_author_name
_audit_author_address
'Ying-Bing Lu'
;GanNan Normal University
China
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            'C14 H9 Cu2 N2 Na O12'
_chemical_name_systematic        'C14 H9 Cu2 N2 Na O12'
_chemical_formula_moiety         'C14 H9 Cu2 N2 Na O12'
_chemical_formula_sum            'C14 H9 Cu2 N2 Na O12'
_chemical_formula_weight         547.30
_chemical_melting_point          'not measured'
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'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.560(2)
_cell_length_b                   9.990(3)
_cell_length_c                   19.214(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.846(5)
_cell_angle_gamma                90
_cell_volume                     1642.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5050
_cell_measurement_theta_min      2.0369
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8664
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10074
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2685
_reflns_number_total             2805
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.105
_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)+(0.0286P)²+2.7669P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0676
_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:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cu1 Cu 0.30770(4) -1.45907(3) 0.03743(2) 0.02255(11) Uani 1 1 d . . . . .
Cu2 Cu 0.62962(4) -1.53064(3) 0.26875(2) 0.02052(11) Uani 1 1 d . . . . .
Na1 Na 1.10209(14) -1.21834(11) 0.37079(6) 0.0267(3) Uani 1 1 d . . . . .
O1 O 0.1736(3) -1.3666(2) -0.03334(10) 0.0309(5) Uani 1 1 d . . . . .
O1W O 0.7865(3) -1.6272(2) 0.19031(12) 0.0355(5) Uani 1 1 d . . . . .
H1WA H 0.7608 -1.6018 0.1475 0.053 Uiso 1 1 d GR . . . .
H1WB H 0.7722 -1.7146 0.1887 0.053 Uiso 1 1 d GR . . . .
O2 O 0.0430(3) -1.1774(2) -0.05240(11) 0.0348(5) Uani 1 1 d . . . . .
O2W O 1.3535(3) -1.1081(3) 0.37932(13) 0.0472(7) Uani 1 1 d . . . . .
H2WA H 1.3801 -1.0767 0.3381 0.071 Uiso 1 1 d GR . . . .
H2WB H 1.4301 -1.1656 0.3895 0.071 Uiso 1 1 d GR . . . .
O3 O 0.4556(2) -1.48900(18) 0.12297(10) 0.0210(4) Uani 1 1 d . . . . .
O4 O 0.5367(2) -1.38372(19) 0.22009(10) 0.0257(5) Uani 1 1 d . . . . .
O5 O 0.2607(3) -0.9250(2) 0.17335(11) 0.0270(5) Uani 1 1 d . . . . .
H5 H 0.303(5) -0.926(5) 0.212(2) 0.067(15) Uiso 1 1 d . . . . .
O6 O 0.4815(2) -1.69162(19) 0.25160(10) 0.0217(4) Uani 1 1 d . . . . .
O7 O 0.4301(2) -1.89511(19) 0.29287(10) 0.0240(4) Uani 1 1 d . . . . .
O8 O 0.7776(2) -1.40380(19) 0.31624(10) 0.0252(5) Uani 1 1 d . . . . .
O9 O 0.9323(2) -1.3851(2) 0.41101(11) 0.0278(5) Uani 1 1 d . . . . .
O10 O 0.8506(2) -1.86779(19) 0.50529(10) 0.0260(5) Uani 1 1 d . . . . .
N1 N 0.2958(3) -1.2887(2) 0.08022(11) 0.0170(5) Uani 1 1 d . . . . .
N2 N 0.6833(3) -1.6366(2) 0.34667(11) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.1336(3) -1.2459(3) -0.01763(14) 0.0233(6) Uani 1 1 d . . . . .
C2 C 0.2080(3) -1.1940(3) 0.04989(14) 0.0188(6) Uani 1 1 d . . . . .
C3 C 0.1936(3) -1.0695(3) 0.08056(14) 0.0210(6) Uani 1 1 d . . . . .
H3 H 0.1325 -1.0030 0.0595 0.025 Uiso 1 1 calc R . . . .
C4 C 0.2733(3) -1.0465(3) 0.14391(14) 0.0187(6) Uani 1 1 d . . . . .
C5 C 0.3645(3) -1.1475(3) 0.17505(14) 0.0182(6) Uani 1 1 d . . . . .
H5A H 0.4179 -1.1337 0.2174 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3721(3) -1.2678(3) 0.14084(13) 0.0160(5) Uani 1 1 d . . . . .
C7 C 0.4625(3) -1.3903(3) 0.16340(13) 0.0172(6) Uani 1 1 d . . . . .
C8 C 0.5017(3) -1.7863(3) 0.29504(14) 0.0182(6) Uani 1 1 d . . . . .
C9 C 0.6219(3) -1.7589(3) 0.35371(13) 0.0171(5) Uani 1 1 d . . . . .
C10 C 0.6691(3) -1.8404(3) 0.40780(14) 0.0197(6) Uani 1 1 d . . . . .
H10 H 0.6244 -1.9245 0.4130 0.024 Uiso 1 1 calc R . . . .
C11 C 0.7877(3) -1.7946(3) 0.45597(13) 0.0189(6) Uani 1 1 d . . . . .
C12 C 0.8415(3) -1.6618(3) 0.44845(14) 0.0200(6) Uani 1 1 d . . . . .
H12 H 0.9125 -1.6254 0.4808 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7877(3) -1.5877(3) 0.39292(14) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.8388(3) -1.4470(3) 0.37386(14) 0.0190(6) 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
Cu1 Na1 3.2136(13) 2_645 ?
Cu1 O1 1.9797(19) . ?
Cu1 O3 2.0642(19) . ?
Cu1 O10 1.8768(19) 4_525 ?
Cu1 N1 1.894(2) . ?
Cu2 O1W 2.266(2) . ?
Cu2 O4 1.9008(19) . ?
Cu2 O6 2.0678(19) . ?
Cu2 O8 1.9919(19) . ?
Cu2 N2 1.879(2) . ?
Na1 Cu1 3.2136(13) 2_655 ?
Na1 O2W 2.418(3) . ?
Na1 O3 2.348(2) 2_655 ?
Na1 O5 2.535(2) 2_645 ?
Na1 O6 2.450(2) 2_655 ?
Na1 O9 2.357(2) . ?
Na1 O10 2.552(2) 3_726 ?
O1 C1 1.293(3) . ?
O1W H1WA 0.8823 . ?
O1W H1WB 0.8824 . ?
O2 C1 1.217(3) . ?
O2W H2WA 0.8878 . ?
O2W H2WB 0.8888 . ?
O3 Na1 2.348(2) 2_645 ?
O3 C7 1.256(3) . ?
O4 C7 1.245(3) . ?
O5 Na1 2.535(2) 2_655 ?
O5 H5 0.82(5) . ?
O5 C4 1.344(3) . ?
O6 Na1 2.450(2) 2_645 ?
O6 C8 1.270(3) . ?
O7 C8 1.248(3) . ?
O8 C14 1.285(3) . ?
O9 C14 1.223(3) . ?
O10 Cu1 1.8768(19) 4_626 ?
O10 Na1 2.552(2) 3_726 ?
O10 C11 1.300(3) . ?
N1 C2 1.331(3) . ?
N1 C6 1.333(3) . ?
N2 C9 1.338(3) . ?
N2 C13 1.333(3) . ?
C1 C2 1.518(4) . ?
C2 C3 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(4) . ?
C4 C5 1.399(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.372(4) . ?
C6 C7 1.504(4) . ?
C8 C9 1.526(4) . ?
C9 C10 1.371(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.427(4) . ?
C11 C12 1.413(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(4) . ?
C13 C14 1.520(4) . ?

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 Cu1 Na1 151.25(7) . 2_645 ?
O1 Cu1 O3 160.36(8) . . ?
O3 Cu1 Na1 46.83(5) . 2_645 ?
O10 Cu1 Na1 52.53(6) 4_525 2_645 ?
O10 Cu1 O1 108.62(8) 4_525 . ?
O10 Cu1 O3 90.40(8) 4_525 . ?
O10 Cu1 N1 169.93(9) 4_525 . ?
N1 Cu1 Na1 120.08(7) . 2_645 ?
N1 Cu1 O1 80.85(8) . . ?
N1 Cu1 O3 79.89(8) . . ?
O4 Cu2 O1W 104.42(9) . . ?
O4 Cu2 O6 106.10(8) . . ?
O4 Cu2 O8 89.08(8) . . ?
O6 Cu2 O1W 86.36(8) . . ?
O8 Cu2 O1W 101.17(9) . . ?
O8 Cu2 O6 160.97(8) . . ?
N2 Cu2 O1W 98.94(9) . . ?
N2 Cu2 O4 156.18(10) . . ?
N2 Cu2 O6 79.73(8) . . ?
N2 Cu2 O8 81.83(9) . . ?
O2W Na1 Cu1 53.01(7) . 2_655 ?
O2W Na1 O5 88.43(9) . 2_645 ?
O2W Na1 O6 104.30(9) . 2_655 ?
O2W Na1 O10 70.68(9) . 3_726 ?
O3 Na1 Cu1 39.89(5) 2_655 2_655 ?
O3 Na1 O2W 74.96(9) 2_655 . ?
O3 Na1 O5 155.85(9) 2_655 2_645 ?
O3 Na1 O6 83.53(7) 2_655 2_655 ?
O3 Na1 O9 122.69(9) 2_655 . ?
O3 Na1 O10 69.55(7) 2_655 3_726 ?
O5 Na1 Cu1 137.25(7) 2_645 2_655 ?
O5 Na1 O10 121.70(8) 2_645 3_726 ?
O6 Na1 Cu1 119.76(6) 2_655 2_655 ?
O6 Na1 O5 83.78(7) 2_655 2_645 ?
O6 Na1 O10 153.05(8) 2_655 3_726 ?
O9 Na1 Cu1 121.98(7) . 2_655 ?
O9 Na1 O2W 148.90(9) . . ?
O9 Na1 O5 80.28(8) . 2_645 ?
O9 Na1 O6 103.16(8) . 2_655 ?
O9 Na1 O10 90.77(8) . 3_726 ?
O10 Na1 Cu1 35.72(4) 3_726 2_655 ?
C1 O1 Cu1 115.30(17) . . ?
Cu2 O1W H1WA 111.3 . . ?
Cu2 O1W H1WB 111.1 . . ?
H1WA O1W H1WB 102.8 . . ?
Na1 O2W H2WA 110.7 . . ?
Na1 O2W H2WB 111.7 . . ?
H2WA O2W H2WB 102.5 . . ?
Cu1 O3 Na1 93.28(7) . 2_645 ?
C7 O3 Cu1 113.20(16) . . ?
C7 O3 Na1 137.79(18) . 2_645 ?
C7 O4 Cu2 125.69(17) . . ?
Na1 O5 H5 97(3) 2_655 . ?
C4 O5 Na1 123.38(18) . 2_655 ?
C4 O5 H5 109(4) . . ?
Cu2 O6 Na1 113.34(9) . 2_645 ?
C8 O6 Cu2 113.86(16) . . ?
C8 O6 Na1 125.39(17) . 2_645 ?
C14 O8 Cu2 114.64(17) . . ?
C14 O9 Na1 124.39(18) . . ?
Cu1 O10 Na1 91.75(8) 4_626 3_726 ?
C11 O10 Cu1 132.64(17) . 4_626 ?
C11 O10 Na1 122.70(17) . 3_726 ?
C2 N1 Cu1 119.07(18) . . ?
C2 N1 C6 121.6(2) . . ?
C6 N1 Cu1 119.26(17) . . ?
C9 N2 Cu2 120.55(18) . . ?
C13 N2 Cu2 117.80(18) . . ?
C13 N2 C9 121.6(2) . . ?
O1 C1 C2 114.2(2) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 121.3(2) . . ?
N1 C2 C1 110.3(2) . . ?
N1 C2 C3 120.6(2) . . ?
C3 C2 C1 129.0(2) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(2) . . ?
C4 C3 H3 120.9 . . ?
O5 C4 C3 118.2(2) . . ?
O5 C4 C5 121.5(2) . . ?
C3 C4 C5 120.3(2) . . ?
C4 C5 H5A 121.3 . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 H5A 121.3 . . ?
N1 C6 C5 121.8(2) . . ?
N1 C6 C7 110.9(2) . . ?
C5 C6 C7 127.3(2) . . ?
O3 C7 C6 116.6(2) . . ?
O4 C7 O3 126.5(2) . . ?
O4 C7 C6 116.9(2) . . ?
O6 C8 C9 115.2(2) . . ?
O7 C8 O6 124.8(2) . . ?
O7 C8 C9 120.0(2) . . ?
N2 C9 C8 110.3(2) . . ?
N2 C9 C10 120.8(2) . . ?
C10 C9 C8 128.9(2) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
O10 C11 C10 124.2(2) . . ?
O10 C11 C12 118.3(2) . . ?
C12 C11 C10 117.5(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.5 . . ?
N2 C13 C12 121.6(2) . . ?
N2 C13 C14 111.7(2) . . ?
C12 C13 C14 126.6(2) . . ?
O8 C14 C13 113.9(2) . . ?
O9 C14 O8 125.1(2) . . ?
O9 C14 C13 121.0(2) . . ?

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

data_14_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2168376'
loop_
_audit_author_name
_audit_author_address
'Ying-Bing Lu'
;Gannan Normal University, Ganzhou City, Jiangxi Province
China
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '0.5(C26 H18 Mn2 N10 O10)'
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C26 H18 Mn2 N10 O10)'
_chemical_formula_sum            'C13 H9 Mn N5 O5'
_chemical_formula_weight         370.19
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.2976(4)
_cell_length_b                   7.7839(2)
_cell_length_c                   22.6791(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.4810(10)
_cell_angle_gamma                90
_cell_volume                     2829.04(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6528
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.772
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0477 before and 0.0375 after correction. The Ratio of minimum to maximum transmission is 0.9064. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4551
_reflns_number_total             5277
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.033
_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)+(0.0334P)²+1.0084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), N9(H9A), N10(H10A), C2(H2), C4(H4), C19(H19), C15(H15), N6(H6),
 C20(H20), C11(H11), C16(H16), C26(H26), C21(H21), C25(H25), N5(H5A), C22(H22)
2.b Idealised tetrahedral OH refined as rotating group:
 O5(H5), O10(H10)
;
_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
Mn2 Mn 0.74525(2) 0.09059(4) 0.10848(2) 0.02651(9) Uani 1 1 d . . . . .
Mn1 Mn 0.74043(2) -0.38562(4) -0.09881(2) 0.02857(9) Uani 1 1 d . . . . .
O2 O 0.76230(7) -0.75838(18) 0.01382(5) 0.0344(3) Uani 1 1 d . . . . .
O7 O 0.73509(7) -0.23100(18) -0.00525(5) 0.0345(3) Uani 1 1 d . . . . .
O6 O 0.81297(8) -0.09413(16) 0.07200(5) 0.0323(3) Uani 1 1 d . . . . .
O5 O 0.39450(8) -0.7003(2) -0.04399(6) 0.0414(4) Uani 1 1 d . . . . .
H5 H 0.3563 -0.7274 -0.0268 0.062 Uiso 1 1 calc GR . . . .
N2 N 0.86626(8) -0.32548(19) -0.04903(6) 0.0248(3) Uani 1 1 d . . . . .
O4 O 0.64728(8) -0.99714(19) 0.15410(6) 0.0369(3) Uani 1 1 d . . . . .
O1 O 0.69345(8) -0.59531(18) -0.05985(6) 0.0400(3) Uani 1 1 d . . . . .
O10 O 1.10431(7) -0.2032(2) 0.03369(6) 0.0429(4) Uani 1 1 d . . . . .
H10 H 1.1387 -0.2274 0.0127 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.85071(11) 0.1773(2) 0.23451(8) 0.0288(4) Uani 1 1 d . . . . .
N1 N 0.62439(8) -0.82345(19) 0.05519(6) 0.0251(3) Uani 1 1 d . . . . .
O8 O 0.82983(8) -0.48903(19) -0.15108(5) 0.0377(3) Uani 1 1 d . . . . .
N7 N 0.82522(10) 0.0279(2) 0.21068(7) 0.0323(4) Uani 1 1 d . . . . .
C9 C 0.96043(10) -0.1910(2) 0.03014(8) 0.0270(4) Uani 1 1 d . . . . .
H9 H 0.9689 -0.1286 0.0657 0.032 Uiso 1 1 calc R . . . .
C13 C 0.80328(10) -0.1808(2) 0.02475(7) 0.0247(4) Uani 1 1 d . . . . .
N9 N 0.88063(10) 0.4846(2) 0.21314(7) 0.0349(4) Uani 1 1 d . . . . .
H9A H 0.9102 0.5129 0.2471 0.042 Uiso 1 1 calc R . . . .
O3 O 0.51551(9) -0.9774(2) 0.16461(7) 0.0584(5) Uani 1 1 d . . . . .
C12 C 0.93123(11) -0.3738(2) -0.07354(8) 0.0271(4) Uani 1 1 d . . . . .
C5 C 0.61608(10) -0.7399(2) 0.00277(7) 0.0250(4) Uani 1 1 d . . . . .
N10 N 0.87130(11) 0.1683(2) 0.29446(7) 0.0399(4) Uani 1 1 d . . . . .
H10A H 0.8888 0.2516 0.3184 0.048 Uiso 1 1 calc R . . . .
C2 C 0.47581(11) -0.8206(2) 0.04641(8) 0.0297(4) Uani 1 1 d . . . . .
H2 H 0.4290 -0.8469 0.0628 0.036 Uiso 1 1 calc R . . . .
C7 C 0.69770(11) -0.6941(2) -0.01627(7) 0.0264(4) Uani 1 1 d . . . . .
N4 N 0.72073(11) -0.1288(2) -0.13969(7) 0.0399(4) Uani 1 1 d . . . . .
C4 C 0.53997(11) -0.6968(2) -0.03077(8) 0.0295(4) Uani 1 1 d . . . . .
H4 H 0.5367 -0.6399 -0.0672 0.035 Uiso 1 1 calc R . . . .
C1 C 0.55460(11) -0.8602(2) 0.07643(8) 0.0262(4) Uani 1 1 d . . . . .
C19 C 0.85833(13) 0.5902(3) 0.16445(9) 0.0378(5) Uani 1 1 d . . . . .
H19 H 0.8720 0.7055 0.1617 0.045 Uiso 1 1 calc R . . . .
N8 N 0.80632(10) 0.3284(2) 0.14201(6) 0.0307(3) Uani 1 1 d . . . . .
C8 C 0.88112(10) -0.2336(2) 0.00190(7) 0.0228(4) Uani 1 1 d . . . . .
C18 C 0.84799(11) 0.3299(2) 0.19803(8) 0.0286(4) Uani 1 1 d . . . . .
C15 C 0.83112(12) -0.0818(3) 0.25869(9) 0.0375(5) Uani 1 1 d . . . . .
H15 H 0.8176 -0.1980 0.2560 0.045 Uiso 1 1 calc R . . . .
C3 C 0.46771(11) -0.7399(2) -0.00932(8) 0.0288(4) Uani 1 1 d . . . . .
C14 C 0.90701(12) -0.4753(3) -0.13094(8) 0.0359(5) Uani 1 1 d . . . . .
N3 N 0.63648(10) -0.4228(2) -0.18077(7) 0.0393(4) Uani 1 1 d . . . . .
O9 O 0.96303(9) -0.5353(3) -0.15461(7) 0.0693(6) Uani 1 1 d . . . . .
C6 C 0.57198(12) -0.9524(3) 0.13639(8) 0.0315(4) Uani 1 1 d . . . . .
C24 C 0.67439(12) -0.1311(3) -0.19380(8) 0.0326(4) Uani 1 1 d . . . . .
N6 N 0.57288(10) -0.3065(2) -0.26538(7) 0.0427(4) Uani 1 1 d . . . . .
H6 H 0.5582 -0.2317 -0.2932 0.051 Uiso 1 1 calc R . . . .
C23 C 0.62757(11) -0.2832(3) -0.21422(8) 0.0330(4) Uani 1 1 d . . . . .
C20 C 0.81256(12) 0.4931(3) 0.12143(8) 0.0356(5) Uani 1 1 d . . . . .
H20 H 0.7887 0.5319 0.0834 0.043 Uiso 1 1 calc R . . . .
C10 C 1.02783(10) -0.2432(2) 0.00450(8) 0.0279(4) Uani 1 1 d . . . . .
C11 C 1.01251(11) -0.3348(2) -0.04905(8) 0.0292(4) Uani 1 1 d . . . . .
H11 H 1.0561 -0.3687 -0.0678 0.035 Uiso 1 1 calc R . . . .
C16 C 0.85927(14) 0.0030(3) 0.31020(9) 0.0437(5) Uani 1 1 d . . . . .
H16 H 0.8686 -0.0425 0.3488 0.052 Uiso 1 1 calc R . . . .
C26 C 0.75844(15) 0.0291(3) -0.13436(10) 0.0521(6) Uani 1 1 d . . . . .
H26 H 0.7948 0.0680 -0.1006 0.063 Uiso 1 1 calc R . . . .
C21 C 0.58383(14) -0.5419(3) -0.21264(11) 0.0523(6) Uani 1 1 d . . . . .
H21 H 0.5761 -0.6537 -0.2002 0.063 Uiso 1 1 calc R . . . .
C25 C 0.73538(16) 0.1191(3) -0.18465(10) 0.0536(6) Uani 1 1 d . . . . .
H25 H 0.7519 0.2300 -0.1923 0.064 Uiso 1 1 calc R . . . .
N5 N 0.68265(13) 0.0155(2) -0.22252(8) 0.0521(5) Uani 1 1 d . . . . .
H5A H 0.6589 0.0403 -0.2586 0.063 Uiso 1 1 calc R . . . .
C22 C 0.54499(14) -0.4716(3) -0.26485(10) 0.0544(6) Uani 1 1 d . . . . .
H22 H 0.5068 -0.5253 -0.2946 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 O2 2.5071(13) 1_565 ?
Mn2 O6 2.0741(12) . ?
Mn2 O4 2.1650(13) 1_565 ?
Mn2 N1 2.2186(14) 1_565 ?
Mn2 N7 2.4921(16) . ?
Mn2 N8 2.1723(16) . ?
Mn1 O7 2.4548(13) . ?
Mn1 N2 2.2039(14) . ?
Mn1 O1 2.0681(13) . ?
Mn1 O8 2.1920(13) . ?
Mn1 N4 2.2021(17) . ?
Mn1 N3 2.2941(16) . ?
O2 Mn2 2.5070(13) 1_545 ?
O2 C7 1.250(2) . ?
O7 C13 1.255(2) . ?
O6 C13 1.252(2) . ?
O5 H5 0.8200 . ?
O5 C3 1.340(2) . ?
N2 C12 1.337(2) . ?
N2 C8 1.343(2) . ?
O4 Mn2 2.1649(13) 1_545 ?
O4 C6 1.269(2) . ?
O1 C7 1.244(2) . ?
O10 H10 0.8200 . ?
O10 C10 1.337(2) . ?
C17 N7 1.317(2) . ?
C17 N10 1.342(2) . ?
C17 C18 1.444(3) . ?
N1 Mn2 2.2186(14) 1_545 ?
N1 C5 1.340(2) . ?
N1 C1 1.344(2) . ?
O8 C14 1.262(2) . ?
N7 C15 1.373(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.374(2) . ?
C9 C10 1.394(2) . ?
C13 C8 1.512(2) . ?
N9 H9A 0.8600 . ?
N9 C19 1.371(2) . ?
N9 C18 1.336(2) . ?
O3 C6 1.228(2) . ?
C12 C14 1.512(2) . ?
C12 C11 1.374(2) . ?
C5 C7 1.514(2) . ?
C5 C4 1.374(2) . ?
N10 H10A 0.8600 . ?
N10 C16 1.359(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.375(2) . ?
C2 C3 1.396(2) . ?
N4 C24 1.319(2) . ?
N4 C26 1.370(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.394(2) . ?
C1 C6 1.518(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.347(3) . ?
N8 C18 1.327(2) . ?
N8 C20 1.375(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.348(3) . ?
C14 O9 1.232(2) . ?
N3 C23 1.318(2) . ?
N3 C21 1.376(3) . ?
C24 C23 1.438(3) . ?
C24 N5 1.333(2) . ?
N6 H6 0.8600 . ?
N6 C23 1.341(2) . ?
N6 C22 1.364(3) . ?
C20 H20 0.9300 . ?
C10 C11 1.391(2) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.333(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.353(3) . ?
C25 H25 0.9300 . ?
C25 N5 1.363(3) . ?
N5 H5A 0.8600 . ?
C22 H22 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
O6 Mn2 O2 80.42(5) . 1_565 ?
O6 Mn2 O4 117.66(5) . 1_565 ?
O6 Mn2 N1 118.42(5) . 1_565 ?
O6 Mn2 N7 90.51(5) . . ?
O6 Mn2 N8 119.15(6) . . ?
O4 Mn2 O2 139.77(4) 1_565 1_565 ?
O4 Mn2 N1 72.34(5) 1_565 1_565 ?
O4 Mn2 N7 78.47(5) 1_565 . ?
O4 Mn2 N8 115.60(6) 1_565 . ?
N1 Mn2 O2 67.53(4) 1_565 1_565 ?
N1 Mn2 N7 145.90(5) 1_565 . ?
N7 Mn2 O2 140.14(5) . 1_565 ?
N8 Mn2 O2 77.60(5) . 1_565 ?
N8 Mn2 N1 103.81(6) . 1_565 ?
N8 Mn2 N7 73.29(5) . . ?
N2 Mn1 O7 68.22(4) . . ?
N2 Mn1 N3 157.38(6) . . ?
O1 Mn1 O7 86.77(5) . . ?
O1 Mn1 N2 109.34(5) . . ?
O1 Mn1 O8 105.99(6) . . ?
O1 Mn1 N4 149.23(6) . . ?
O1 Mn1 N3 88.30(6) . . ?
O8 Mn1 O7 141.18(4) . . ?
O8 Mn1 N2 72.96(5) . . ?
O8 Mn1 N4 99.55(6) . . ?
O8 Mn1 N3 88.91(6) . . ?
N4 Mn1 O7 83.89(5) . . ?
N4 Mn1 N2 94.23(6) . . ?
N4 Mn1 N3 75.15(6) . . ?
N3 Mn1 O7 128.69(5) . . ?
C7 O2 Mn2 116.20(10) . 1_545 ?
C13 O7 Mn1 117.01(10) . . ?
C13 O6 Mn2 136.19(12) . . ?
C3 O5 H5 109.5 . . ?
C12 N2 Mn1 117.44(11) . . ?
C12 N2 C8 118.38(14) . . ?
C8 N2 Mn1 124.01(11) . . ?
C6 O4 Mn2 121.14(11) . 1_545 ?
C7 O1 Mn1 148.83(13) . . ?
C10 O10 H10 109.5 . . ?
N7 C17 N10 111.85(17) . . ?
N7 C17 C18 121.12(16) . . ?
N10 C17 C18 126.82(17) . . ?
C5 N1 Mn2 124.47(11) . 1_545 ?
C5 N1 C1 117.76(15) . . ?
C1 N1 Mn2 117.76(11) . 1_545 ?
C14 O8 Mn1 119.34(11) . . ?
C17 N7 Mn2 106.33(12) . . ?
C17 N7 C15 104.62(15) . . ?
C15 N7 Mn2 143.95(13) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.77(16) . . ?
C10 C9 H9 120.6 . . ?
O7 C13 C8 116.41(15) . . ?
O6 C13 O7 126.39(16) . . ?
O6 C13 C8 117.19(15) . . ?
C19 N9 H9A 126.3 . . ?
C18 N9 H9A 126.3 . . ?
C18 N9 C19 107.39(16) . . ?
N2 C12 C14 113.75(15) . . ?
N2 C12 C11 123.23(16) . . ?
C11 C12 C14 123.02(16) . . ?
N1 C5 C7 114.52(14) . . ?
N1 C5 C4 123.03(16) . . ?
C4 C5 C7 122.44(15) . . ?
C17 N10 H10A 126.5 . . ?
C17 N10 C16 107.08(16) . . ?
C16 N10 H10A 126.5 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.39(16) . . ?
C3 C2 H2 120.8 . . ?
O2 C7 C5 116.52(15) . . ?
O1 C7 O2 126.92(17) . . ?
O1 C7 C5 116.56(16) . . ?
C24 N4 Mn1 113.23(13) . . ?
C24 N4 C26 105.42(17) . . ?
C26 N4 Mn1 138.48(14) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.88(16) . . ?
C3 C4 H4 120.6 . . ?
N1 C1 C2 123.34(16) . . ?
N1 C1 C6 112.93(15) . . ?
C2 C1 C6 123.72(16) . . ?
N9 C19 H19 126.9 . . ?
C20 C19 N9 106.15(17) . . ?
C20 C19 H19 126.9 . . ?
C18 N8 Mn2 117.70(12) . . ?
C18 N8 C20 105.07(16) . . ?
C20 N8 Mn2 137.17(12) . . ?
N2 C8 C9 122.44(15) . . ?
N2 C8 C13 114.10(14) . . ?
C9 C8 C13 123.46(15) . . ?
N9 C18 C17 128.73(16) . . ?
N8 C18 C17 119.89(16) . . ?
N8 C18 N9 111.34(16) . . ?
N7 C15 H15 124.9 . . ?
C16 C15 N7 110.27(18) . . ?
C16 C15 H15 124.9 . . ?
O5 C3 C2 124.20(16) . . ?
O5 C3 C4 117.29(16) . . ?
C4 C3 C2 118.51(16) . . ?
O8 C14 C12 116.26(16) . . ?
O9 C14 O8 125.39(17) . . ?
O9 C14 C12 118.34(17) . . ?
C23 N3 Mn1 110.49(12) . . ?
C23 N3 C21 105.09(16) . . ?
C21 N3 Mn1 143.97(14) . . ?
O4 C6 C1 115.18(15) . . ?
O3 C6 O4 124.39(17) . . ?
O3 C6 C1 120.42(17) . . ?
N4 C24 C23 119.41(17) . . ?
N4 C24 N5 110.58(17) . . ?
N5 C24 C23 129.94(17) . . ?
C23 N6 H6 126.6 . . ?
C23 N6 C22 106.87(17) . . ?
C22 N6 H6 126.6 . . ?
N3 C23 C24 119.78(16) . . ?
N3 C23 N6 111.88(18) . . ?
N6 C23 C24 128.34(18) . . ?
C19 C20 N8 110.04(17) . . ?
C19 C20 H20 125.0 . . ?
N8 C20 H20 125.0 . . ?
O10 C10 C9 117.40(15) . . ?
O10 C10 C11 123.68(16) . . ?
C11 C10 C9 118.92(15) . . ?
C12 C11 C10 118.23(16) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
N10 C16 H16 126.9 . . ?
C15 C16 N10 106.19(18) . . ?
C15 C16 H16 126.9 . . ?
N4 C26 H26 124.9 . . ?
C25 C26 N4 110.11(19) . . ?
C25 C26 H26 124.9 . . ?
N3 C21 H21 125.2 . . ?
C22 C21 N3 109.6(2) . . ?
C22 C21 H21 125.2 . . ?
C26 C25 H25 127.0 . . ?
C26 C25 N5 106.0(2) . . ?
N5 C25 H25 127.0 . . ?
C24 N5 C25 107.86(17) . . ?
C24 N5 H5A 126.1 . . ?
C25 N5 H5A 126.1 . . ?
N6 C22 H22 126.7 . . ?
C21 C22 N6 106.58(19) . . ?
C21 C22 H22 126.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
