# 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. 
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data_0717zghy3_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2027265'
loop_
_audit_author_name
_audit_author_address
'Ren '
;Ocean University of China
China
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2020-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C164 H108 Co4 N28 O16'
_chemical_formula_sum            'C164 H108 Co4 N28 O16'
_chemical_formula_weight         2962.50
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4922(2)
_cell_length_b                   39.4939(9)
_cell_length_c                   9.7199(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.3210(10)
_cell_angle_gamma                90
_cell_volume                     3417.05(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7037
_cell_measurement_temperature    160
_cell_measurement_theta_max      26.227
_cell_measurement_theta_min      2.235
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1475 before and 0.0936 after correction. The Ratio of minimum to maximum transmission is 0.8986. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26290
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.013
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      160.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'D8 VENTURE '
_diffrn_measurement_method       ?
_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                4928
_reflns_number_total             6909
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         1.298
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.054
_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)+(0.0466P)²+4.3634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C30(H30), C33(H33), C34(H34), C21(H21), C35(H35), C1(H1), C16(H16),
 C9(H9), C5(H5), C11(H11), C36(H36), C17(H17), C25(H25), C12(H12), C18(H18),
 C8(H8), C6(H6), C26(H26), C3(H3), C2(H2), C41(H41), C14(H14), C38(H38),
 C15(H15), C40(H40), C39(H39)
;
_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
Co1 Co 0.54177(5) 0.62697(2) 1.09955(5) 0.02505(13) Uani 1 1 d . . . . .
O1 O 1.3922(3) 0.61126(6) 1.1786(3) 0.0364(6) Uani 1 1 d . . . . .
O4 O 0.7568(3) 0.62479(6) 1.1944(3) 0.0438(7) Uani 1 1 d . . . . .
N5 N 1.6203(3) 0.51398(6) 1.3791(3) 0.0253(6) Uani 1 1 d . . . . .
N1 N 0.4996(3) 0.64243(7) 0.8812(3) 0.0296(6) Uani 1 1 d . . . . .
N6 N 1.4544(3) 0.42477(6) 0.9857(3) 0.0265(6) Uani 1 1 d . . . . .
N4 N -0.4702(3) 0.82245(7) -0.3230(3) 0.0297(6) Uani 1 1 d . . . . .
O2 O 1.1778(3) 0.62432(7) 1.0059(3) 0.0524(7) Uani 1 1 d . . . . .
N3 N -0.3919(3) 0.77947(7) -0.1653(3) 0.0303(6) Uani 1 1 d . . . . .
N2 N 0.3882(3) 0.66420(7) 0.6563(3) 0.0309(6) Uani 1 1 d . . . . .
O3 O 0.8083(3) 0.62333(7) 1.4445(4) 0.0581(8) Uani 1 1 d . . . . .
C31 C 1.4905(3) 0.51225(7) 1.2664(4) 0.0238(7) Uani 1 1 d . . . . .
C24 C 1.2631(3) 0.57924(8) 1.3623(4) 0.0256(7) Uani 1 1 d . . . . .
C32 C 1.4755(3) 0.48347(7) 1.1610(4) 0.0243(7) Uani 1 1 d . . . . .
N7 N 2.0515(3) 0.53357(9) 1.8537(4) 0.0460(8) Uani 1 1 d . . . . .
C29 C 1.6386(3) 0.53781(8) 1.4849(4) 0.0245(7) Uani 1 1 d . . . . .
C28 C 1.5261(3) 0.55981(8) 1.4833(4) 0.0268(7) Uani 1 1 d . . . . .
H28 H 1.539501 0.575474 1.560968 0.032 Uiso 1 1 calc R . . . .
C30 C 1.3758(3) 0.53433(7) 1.2552(4) 0.0246(7) Uani 1 1 d . . . . .
H30 H 1.285083 0.533252 1.173045 0.030 Uiso 1 1 calc R . . . .
C27 C 1.3926(3) 0.55852(8) 1.3653(4) 0.0254(7) Uani 1 1 d . . . . .
C33 C 1.5993(4) 0.46588(8) 1.1601(4) 0.0260(7) Uani 1 1 d . . . . .
H33 H 1.696498 0.473340 1.219648 0.031 Uiso 1 1 calc R . . . .
C23 C 1.2532(4) 0.61214(8) 1.1284(4) 0.0323(8) Uani 1 1 d . . . . .
C34 C 1.5848(4) 0.43738(8) 1.0735(4) 0.0282(7) Uani 1 1 d . . . . .
H34 H 1.674133 0.426005 1.076902 0.034 Uiso 1 1 calc R . . . .
C37 C 1.7829(3) 0.53750(8) 1.6096(4) 0.0272(7) Uani 1 1 d . . . . .
C22 C 1.1838(3) 0.59918(8) 1.2371(4) 0.0270(7) Uani 1 1 d . . . . .
C20 C 0.9910(3) 0.60619(8) 1.3422(4) 0.0310(8) Uani 1 1 d . . . . .
C21 C 1.0459(3) 0.61118(8) 1.2270(4) 0.0293(8) Uani 1 1 d . . . . .
H21 H 0.986527 0.623006 1.141354 0.035 Uiso 1 1 calc R . . . .
C35 C 1.3406(4) 0.47148(8) 1.0650(4) 0.0309(8) Uani 1 1 d . . . . .
H35 H 1.250120 0.483110 1.055777 0.037 Uiso 1 1 calc R . . . .
C7 C -0.0740(4) 0.72814(8) 0.1873(4) 0.0317(8) Uani 1 1 d . . . . .
C13 C 0.2762(4) 0.68091(8) 0.5359(4) 0.0312(8) Uani 1 1 d . . . . .
C10 C 0.0499(4) 0.71179(9) 0.3078(4) 0.0329(8) Uani 1 1 d . . . . .
C1 C -0.3708(4) 0.81219(8) -0.1968(4) 0.0306(8) Uani 1 1 d . . . . .
H1 H -0.293091 0.826195 -0.135016 0.037 Uiso 1 1 calc R . . . .
C4 C -0.2937(4) 0.76115(8) -0.0408(4) 0.0302(8) Uani 1 1 d . . . . .
C16 C 0.5263(4) 0.65432(9) 0.6613(4) 0.0335(8) Uani 1 1 d . . . . .
H16 H 0.568009 0.656039 0.585741 0.040 Uiso 1 1 calc R . . . .
C9 C -0.2149(4) 0.77868(9) 0.0878(4) 0.0316(8) Uani 1 1 d . . . . .
H9 H -0.236352 0.801859 0.097775 0.038 Uiso 1 1 calc R . . . .
C5 C -0.2706(4) 0.72680(8) -0.0529(4) 0.0340(8) Uani 1 1 d . . . . .
H5 H -0.328422 0.714632 -0.138135 0.041 Uiso 1 1 calc R . . . .
C11 C 0.1503(4) 0.69035(8) 0.2757(4) 0.0339(8) Uani 1 1 d . . . . .
H11 H 0.141291 0.686186 0.176769 0.041 Uiso 1 1 calc R . . . .
C36 C 1.3353(4) 0.44244(8) 0.9810(4) 0.0321(8) Uani 1 1 d . . . . .
H36 H 1.239998 0.435029 0.916624 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5934(4) 0.64120(9) 0.8005(4) 0.0339(8) Uani 1 1 d . . . . .
H17 H 0.692587 0.632352 0.836352 0.041 Uiso 1 1 calc R . . . .
C25 C 1.2094(4) 0.57548(8) 1.4781(4) 0.0320(8) Uani 1 1 d . . . . .
H25 H 1.266456 0.563001 1.562684 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2629(4) 0.67518(9) 0.3890(4) 0.0336(8) Uani 1 1 d . . . . .
H12 H 0.332544 0.660671 0.367692 0.040 Uiso 1 1 calc R . . . .
C18 C 0.3776(4) 0.65606(8) 0.7913(4) 0.0321(8) Uani 1 1 d . . . . .
H18 H 0.290243 0.660035 0.815509 0.039 Uiso 1 1 calc R . . . .
C8 C -0.1057(4) 0.76222(9) 0.2005(4) 0.0338(8) Uani 1 1 d . . . . .
H8 H -0.051714 0.774207 0.287598 0.041 Uiso 1 1 calc R . . . .
C19 C 0.8395(4) 0.61894(8) 1.3282(5) 0.0401(10) Uani 1 1 d . . . . .
C6 C -0.1615(4) 0.71052(9) 0.0613(4) 0.0361(8) Uani 1 1 d . . . . .
H6 H -0.145701 0.686930 0.054168 0.043 Uiso 1 1 calc R . . . .
C26 C 1.0757(4) 0.58955(9) 1.4710(4) 0.0370(9) Uani 1 1 d . . . . .
H26 H 1.041257 0.588058 1.551590 0.044 Uiso 1 1 calc R . . . .
C3 C -0.5609(4) 0.79491(9) -0.3747(4) 0.0381(9) Uani 1 1 d . . . . .
H3 H -0.644648 0.794374 -0.463588 0.046 Uiso 1 1 calc R . . . .
C2 C -0.5136(4) 0.76841(9) -0.2802(4) 0.0381(9) Uani 1 1 d . . . . .
H2 H -0.556794 0.746423 -0.291825 0.046 Uiso 1 1 calc R . . . .
C41 C 1.8290(4) 0.56319(10) 1.7148(4) 0.0400(9) Uani 1 1 d . . . . .
H41 H 1.768598 0.582848 1.705040 0.048 Uiso 1 1 calc R . . . .
C14 C 0.1836(4) 0.70315(10) 0.5713(4) 0.0420(9) Uani 1 1 d . . . . .
H14 H 0.195650 0.707804 0.670608 0.050 Uiso 1 1 calc R . . . .
C38 C 1.8787(4) 0.51047(9) 1.6274(5) 0.0441(10) Uani 1 1 d . . . . .
H38 H 1.855978 0.492674 1.557356 0.053 Uiso 1 1 calc R . . . .
C15 C 0.0724(4) 0.71856(10) 0.4574(4) 0.0424(9) Uani 1 1 d . . . . .
H15 H 0.008081 0.734350 0.479966 0.051 Uiso 1 1 calc R . . . .
C40 C 1.9616(4) 0.56025(11) 1.8329(5) 0.0489(10) Uani 1 1 d . . . . .
H40 H 1.989590 0.578171 1.902354 0.059 Uiso 1 1 calc R . . . .
C39 C 2.0081(4) 0.50966(10) 1.7484(5) 0.0526(12) Uani 1 1 d . . . . .
H39 H 2.072228 0.490653 1.758658 0.063 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
Co1 O1 1.936(2) 1_455 ?
Co1 O4 1.928(2) . ?
Co1 N1 2.109(3) . ?
Co1 N6 2.210(3) 3_767 ?
Co1 N4 2.152(3) 4_677 ?
O1 C23 1.238(4) . ?
O4 C19 1.286(5) . ?
N5 C31 1.337(4) . ?
N5 C29 1.360(4) . ?
N1 C17 1.376(4) . ?
N1 C18 1.301(4) . ?
N6 C34 1.332(4) . ?
N6 C36 1.316(4) . ?
N4 C1 1.325(4) . ?
N4 C3 1.370(4) . ?
O2 C23 1.253(4) . ?
N3 C1 1.359(4) . ?
N3 C4 1.440(4) . ?
N3 C2 1.370(4) . ?
N2 C13 1.439(4) . ?
N2 C16 1.352(4) . ?
N2 C18 1.388(4) . ?
O3 C19 1.276(5) . ?
C31 C32 1.503(4) . ?
C31 C30 1.370(4) . ?
C24 C27 1.469(4) . ?
C24 C22 1.425(5) . ?
C24 C25 1.396(5) . ?
C32 C33 1.367(4) . ?
C32 C35 1.381(4) . ?
N7 C40 1.327(5) . ?
N7 C39 1.348(5) . ?
C29 C28 1.372(4) . ?
C29 C37 1.480(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C27 1.402(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(4) . ?
C23 C22 1.515(5) . ?
C34 H34 0.9500 . ?
C37 C41 1.398(5) . ?
C37 C38 1.374(5) . ?
C22 C21 1.364(4) . ?
C20 C21 1.404(5) . ?
C20 C19 1.485(5) . ?
C20 C26 1.395(5) . ?
C21 H21 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.399(5) . ?
C7 C10 1.488(5) . ?
C7 C8 1.395(5) . ?
C7 C6 1.403(5) . ?
C13 C12 1.408(5) . ?
C13 C14 1.368(5) . ?
C10 C11 1.388(5) . ?
C10 C15 1.421(5) . ?
C1 H1 0.9500 . ?
C4 C9 1.397(5) . ?
C4 C5 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C36 H36 0.9500 . ?
C17 H17 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.365(4) . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.361(5) . ?
C2 H2 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(5) . ?
C15 H15 0.9500 . ?
C40 H40 0.9500 . ?
C39 H39 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
O1 Co1 N1 125.69(11) 1_455 . ?
O1 Co1 N6 87.84(10) 1_455 3_767 ?
O1 Co1 N4 91.36(10) 1_455 4_677 ?
O4 Co1 O1 126.62(12) . 1_455 ?
O4 Co1 N1 107.05(12) . . ?
O4 Co1 N6 89.17(10) . 3_767 ?
O4 Co1 N4 92.85(10) . 4_677 ?
N1 Co1 N6 84.96(10) . 3_767 ?
N1 Co1 N4 93.94(11) . 4_677 ?
N4 Co1 N6 177.91(10) 4_677 3_767 ?
C23 O1 Co1 131.5(2) . 1_655 ?
C19 O4 Co1 131.6(3) . . ?
C31 N5 C29 119.6(3) . . ?
C17 N1 Co1 129.0(2) . . ?
C18 N1 Co1 127.5(2) . . ?
C18 N1 C17 103.5(3) . . ?
C34 N6 Co1 117.0(2) . 3_767 ?
C36 N6 Co1 127.1(2) . 3_767 ?
C36 N6 C34 114.8(3) . . ?
C1 N4 Co1 120.1(2) . 4_474 ?
C1 N4 C3 104.6(3) . . ?
C3 N4 Co1 135.4(2) . 4_474 ?
C1 N3 C4 124.3(3) . . ?
C1 N3 C2 105.6(3) . . ?
C2 N3 C4 129.9(3) . . ?
C16 N2 C13 126.5(3) . . ?
C16 N2 C18 106.7(3) . . ?
C18 N2 C13 126.8(3) . . ?
N5 C31 C32 116.1(3) . . ?
N5 C31 C30 120.9(3) . . ?
C30 C31 C32 122.9(3) . . ?
C22 C24 C27 121.0(3) . . ?
C25 C24 C27 117.5(3) . . ?
C25 C24 C22 121.0(3) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 C35 114.8(3) . . ?
C35 C32 C31 124.5(3) . . ?
C40 N7 C39 115.4(3) . . ?
N5 C29 C28 122.3(3) . . ?
N5 C29 C37 116.9(3) . . ?
C28 C29 C37 120.6(3) . . ?
C29 C28 H28 120.9 . . ?
C29 C28 C27 118.1(3) . . ?
C27 C28 H28 120.9 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C27 119.7(3) . . ?
C27 C30 H30 120.1 . . ?
C28 C27 C24 121.0(3) . . ?
C28 C27 C30 119.1(3) . . ?
C30 C27 C24 119.5(3) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
O1 C23 O2 124.4(3) . . ?
O1 C23 C22 112.2(3) . . ?
O2 C23 C22 123.3(3) . . ?
N6 C34 C33 124.6(3) . . ?
N6 C34 H34 117.7 . . ?
C33 C34 H34 117.7 . . ?
C41 C37 C29 123.9(3) . . ?
C38 C37 C29 119.6(3) . . ?
C38 C37 C41 116.5(3) . . ?
C24 C22 C23 123.6(3) . . ?
C21 C22 C24 117.6(3) . . ?
C21 C22 C23 118.1(3) . . ?
C21 C20 C19 119.7(3) . . ?
C26 C20 C21 121.6(3) . . ?
C26 C20 C19 118.7(3) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C32 C35 H35 119.6 . . ?
C32 C35 C36 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C8 C7 C10 118.9(3) . . ?
C8 C7 C6 118.5(3) . . ?
C6 C7 C10 122.6(3) . . ?
C12 C13 N2 122.1(3) . . ?
C14 C13 N2 116.6(3) . . ?
C14 C13 C12 121.3(3) . . ?
C11 C10 C7 120.3(3) . . ?
C11 C10 C15 118.3(3) . . ?
C15 C10 C7 121.4(3) . . ?
N4 C1 N3 112.7(3) . . ?
N4 C1 H1 123.6 . . ?
N3 C1 H1 123.6 . . ?
C9 C4 N3 119.5(3) . . ?
C5 C4 N3 119.7(3) . . ?
C5 C4 C9 120.6(3) . . ?
N2 C16 H16 127.6 . . ?
N2 C16 C17 104.8(3) . . ?
C17 C16 H16 127.6 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
N6 C36 C35 124.0(3) . . ?
N6 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
N1 C17 C16 112.1(3) . . ?
N1 C17 H17 124.0 . . ?
C16 C17 H17 124.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
N1 C18 N2 113.0(3) . . ?
N1 C18 H18 123.5 . . ?
N2 C18 H18 123.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
O4 C19 C20 112.6(4) . . ?
O3 C19 O4 128.6(3) . . ?
O3 C19 C20 118.7(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C20 C26 H26 120.9 . . ?
C25 C26 C20 118.3(3) . . ?
C25 C26 H26 120.9 . . ?
N4 C3 H3 124.9 . . ?
C2 C3 N4 110.2(3) . . ?
C2 C3 H3 124.9 . . ?
N3 C2 H2 126.5 . . ?
C3 C2 N3 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
C37 C41 H41 119.7 . . ?
C40 C41 C37 120.6(3) . . ?
C40 C41 H41 119.7 . . ?
C13 C14 H14 121.3 . . ?
C13 C14 C15 117.5(4) . . ?
C15 C14 H14 121.3 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.8(4) . . ?
C39 C38 H38 120.6 . . ?
C10 C15 H15 118.7 . . ?
C14 C15 C10 122.7(3) . . ?
C14 C15 H15 118.7 . . ?
N7 C40 C41 123.0(4) . . ?
N7 C40 H40 118.5 . . ?
C41 C40 H40 118.5 . . ?
N7 C39 C38 125.5(4) . . ?
N7 C39 H39 117.3 . . ?
C38 C39 H39 117.3 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 1.031
-1 0 2 4.258

_platon_squeeze_details          
;
TITL 0717zghy3_0m_a.res in P2(1)/c
CELL    9.4922   39.4939    9.7199     90.00    110.32     90.00
SPGR P21/c
# Solvent Accessible Volume =       108
# Electrons Found in S.A.V. =        41
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.064 0.351 0.240 !       6.30 eA-3
Q102 0.100 0.821 0.380 !       2.23 eA-3
Q103 0.758 0.868 0.602 !       0.91 eA-3
Q104 0.979 0.823 0.322 !       0.57 eA-3
Q105 0.253 0.110 0.162 !       0.57 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.036 0.154 0.741 27 10 ' '
2 0.036 0.346 0.241 27 10 ' '
3 -0.037 0.654 0.759 27 10 ' '
4 -0.037 0.846 0.259 28 10 ' '

_platon_squeeze_void_probe_radius 1.20

_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_0904zghy3_0m
_database_code_depnum_ccdc_archive 'CCDC 2027734'
loop_
_audit_author_name
_audit_author_address
'Zhu Meng Ren'
;Ocean University of China
China
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Mn N4 O5'
_chemical_formula_sum            'C26 H20 Mn N4 O5'
_chemical_formula_weight         523.40
_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                   9.3110(9)
_cell_length_b                   10.2559(9)
_cell_length_c                   14.8910(14)
_cell_angle_alpha                105.346(3)
_cell_angle_beta                 94.240(3)
_cell_angle_gamma                115.645(3)
_cell_volume                     1206.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4528
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.201
_cell_measurement_theta_min      2.483
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1424 before and 0.0791 after correction. The Ratio of minimum to maximum transmission is 0.7923. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13845
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3650
_reflns_number_total             4922
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.371
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.059
_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)+(0.0457P)²+1.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1402
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C20(H20), C7(H7), C18(H18), C17(H17), C12(H12), C14(H14), C15(H15),
 C4(H4), C13(H13), C1(H1), C5(H5), C2(H2), C24(H24)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
Mn01 Mn 0.52186(6) 1.11446(5) 0.89561(3) 0.02040(16) Uani 1 1 d . . . . .
O3 O 0.3944(3) 0.8716(2) 0.84743(16) 0.0268(5) Uani 1 1 d . . . . .
O4 O 0.5287(3) 0.8424(2) 0.96479(16) 0.0262(5) Uani 1 1 d . . . . .
O1 O 0.3212(3) 0.1511(2) 0.83620(17) 0.0295(6) Uani 1 1 d . . . . .
O2 O 0.5681(3) 0.3488(2) 0.88983(17) 0.0281(5) Uani 1 1 d . . . . .
N2 N 0.1168(3) -0.1302(3) 0.52189(19) 0.0206(6) Uani 1 1 d . . . . .
O5 O 0.7739(3) 1.1887(3) 0.9483(2) 0.0429(7) Uani 1 1 d . . . . .
N3 N 0.4123(3) -0.0815(3) 0.2528(2) 0.0262(6) Uani 1 1 d . . . . .
C10 C 0.2333(4) -0.0058(3) 0.5092(2) 0.0188(6) Uani 1 1 d . . . . .
C21 C 0.3656(4) 0.3824(3) 0.8066(2) 0.0203(7) Uani 1 1 d . . . . .
C23 C 0.4365(4) 0.7917(4) 0.8836(2) 0.0212(7) Uani 1 1 d . . . . .
C11 C 0.3003(4) -0.0333(4) 0.4227(2) 0.0229(7) Uani 1 1 d . . . . .
C22 C 0.4209(4) 0.2874(4) 0.8463(2) 0.0237(7) Uani 1 1 d . . . . .
C9 C 0.2862(4) 0.1422(4) 0.5717(2) 0.0219(7) Uani 1 1 d . . . . .
H9 H 0.370741 0.227749 0.561563 0.026 Uiso 1 1 calc R . . . .
C8 C 0.2136(4) 0.1631(3) 0.6491(2) 0.0205(7) Uani 1 1 d . . . . .
C19 C 0.3739(4) 0.6276(3) 0.8257(2) 0.0207(7) Uani 1 1 d . . . . .
C6 C 0.0466(4) -0.1091(3) 0.5963(2) 0.0205(7) Uani 1 1 d . . . . .
C20 C 0.4193(4) 0.5336(4) 0.8595(2) 0.0226(7) Uani 1 1 d . . . . .
H20 H 0.489135 0.574852 0.920674 0.027 Uiso 1 1 calc R . . . .
N1 N -0.3347(4) -0.5302(4) 0.6099(3) 0.0465(9) Uani 1 1 d . . . . .
C7 C 0.0908(4) 0.0335(4) 0.6608(2) 0.0217(7) Uani 1 1 d . . . . .
H7 H 0.038093 0.043110 0.712592 0.026 Uiso 1 1 calc R . . . .
C18 C 0.2743(4) 0.5660(4) 0.7340(2) 0.0237(7) Uani 1 1 d . . . . .
H18 H 0.241337 0.627764 0.709523 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2244(4) 0.4167(4) 0.6796(2) 0.0227(7) Uani 1 1 d . . . . .
H17 H 0.159641 0.377635 0.617077 0.027 Uiso 1 1 calc R . . . .
C3 C -0.0836(4) -0.2526(4) 0.6048(2) 0.0233(7) Uani 1 1 d . . . . .
C16 C 0.2666(4) 0.3209(3) 0.7140(2) 0.0191(7) Uani 1 1 d . . . . .
C12 C 0.2112(4) -0.1650(4) 0.3451(2) 0.0276(8) Uani 1 1 d . . . . .
H12 H 0.109188 -0.241684 0.348258 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4503(4) 0.0729(4) 0.4138(2) 0.0252(7) Uani 1 1 d . . . . .
H14 H 0.517263 0.164452 0.465483 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5008(4) 0.0436(4) 0.3287(2) 0.0268(8) Uani 1 1 d . . . . .
H15 H 0.604006 0.116697 0.324195 0.032 Uiso 1 1 calc R . . . .
C4 C -0.0757(5) -0.3881(4) 0.5759(3) 0.0334(9) Uani 1 1 d . . . . .
H4 H 0.016483 -0.389787 0.553307 0.040 Uiso 1 1 calc R . . . .
C13 C 0.2705(4) -0.1851(4) 0.2628(3) 0.0314(8) Uani 1 1 d . . . . .
H13 H 0.207397 -0.277129 0.210764 0.038 Uiso 1 1 calc R . . . .
C1 C -0.2198(4) -0.2584(4) 0.6403(3) 0.0322(8) Uani 1 1 d . . . . .
H1 H -0.229849 -0.167903 0.664299 0.039 Uiso 1 1 calc R . . . .
N4 N 1.0135(4) 1.2374(5) 1.0299(3) 0.0631(12) Uani 1 1 d . . . . .
C5 C -0.2013(5) -0.5213(4) 0.5796(3) 0.0437(10) Uani 1 1 d . . . . .
H5 H -0.191681 -0.612540 0.559210 0.052 Uiso 1 1 calc R . . . .
C2 C -0.3405(5) -0.3986(5) 0.6399(3) 0.0451(10) Uani 1 1 d . . . . .
H2 H -0.433902 -0.400827 0.662692 0.054 Uiso 1 1 calc R . . . .
C24 C 0.8537(5) 1.1709(5) 1.0082(3) 0.0470(11) Uani 1 1 d . . . . .
H24 H 0.796009 1.104045 1.041406 0.056 Uiso 1 1 calc R . . . .
C25 C 1.1088(7) 1.3328(8) 0.9768(5) 0.096(2) Uani 1 1 d . U . . .
H25A H 1.136536 1.271247 0.925680 0.145 Uiso 1 1 calc GR . . . .
H25B H 1.209229 1.418429 1.019959 0.145 Uiso 1 1 calc GR . . . .
H25C H 1.044562 1.372706 0.949079 0.145 Uiso 1 1 calc GR . . . .
C26 C 1.1026(9) 1.2157(11) 1.1051(6) 0.143(3) Uani 1 1 d . U . . .
H26A H 1.166526 1.313726 1.156705 0.215 Uiso 1 1 calc GR . . . .
H26B H 1.175928 1.177858 1.078761 0.215 Uiso 1 1 calc GR . . . .
H26C H 1.024811 1.141151 1.130177 0.215 Uiso 1 1 calc GR . . . .


_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 O3 2.120(2) . ?
Mn01 O4 2.139(2) 2_677 ?
Mn01 O1 2.226(2) 1_565 ?
Mn01 O2 2.278(2) 1_565 ?
Mn01 O5 2.137(3) . ?
Mn01 N3 2.315(3) 2_666 ?
Mn01 C22 2.569(3) 1_565 ?
O3 C23 1.264(4) . ?
O4 C23 1.263(4) . ?
O1 C22 1.258(4) . ?
O2 C22 1.265(4) . ?
N2 C10 1.342(4) . ?
N2 C6 1.344(4) . ?
O5 C24 1.219(5) . ?
N3 C15 1.336(4) . ?
N3 C13 1.339(4) . ?
C10 C11 1.485(4) . ?
C10 C9 1.397(4) . ?
C21 C22 1.504(4) . ?
C21 C20 1.378(4) . ?
C21 C16 1.413(4) . ?
C23 C19 1.491(4) . ?
C11 C12 1.382(5) . ?
C11 C14 1.393(4) . ?
C9 C8 1.393(5) . ?
C8 C7 1.393(4) . ?
C8 C16 1.485(4) . ?
C19 C20 1.392(4) . ?
C19 C18 1.405(5) . ?
C6 C7 1.382(4) . ?
C6 C3 1.492(4) . ?
N1 C5 1.327(5) . ?
N1 C2 1.330(5) . ?
C18 C17 1.375(4) . ?
C17 C16 1.397(4) . ?
C3 C4 1.377(5) . ?
C3 C1 1.393(5) . ?
C12 C13 1.383(5) . ?
C14 C15 1.388(5) . ?
C4 C5 1.380(5) . ?
C1 C2 1.389(5) . ?
N4 C24 1.311(5) . ?
N4 C25 1.460(7) . ?
N4 C26 1.464(8) . ?

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 Mn01 O4 98.91(9) . 2_677 ?
O3 Mn01 O1 97.23(9) . 1_565 ?
O3 Mn01 O2 153.49(9) . 1_565 ?
O3 Mn01 O5 108.90(10) . . ?
O3 Mn01 N3 84.10(9) . 2_666 ?
O3 Mn01 C22 125.20(10) . 1_565 ?
O4 Mn01 O1 92.48(9) 2_677 1_565 ?
O4 Mn01 O2 93.45(9) 2_677 1_565 ?
O4 Mn01 N3 176.87(10) 2_677 2_666 ?
O4 Mn01 C22 95.53(10) 2_677 1_565 ?
O1 Mn01 O2 58.67(8) 1_565 1_565 ?
O1 Mn01 N3 87.95(10) 1_565 2_666 ?
O1 Mn01 C22 29.33(9) 1_565 1_565 ?
O2 Mn01 N3 84.13(9) 1_565 2_666 ?
O2 Mn01 C22 29.49(9) 1_565 1_565 ?
O5 Mn01 O4 93.44(10) . 2_677 ?
O5 Mn01 O1 151.92(10) . 1_565 ?
O5 Mn01 O2 93.56(10) . 1_565 ?
O5 Mn01 N3 84.77(11) . 2_666 ?
O5 Mn01 C22 122.65(11) . 1_565 ?
N3 Mn01 C22 83.33(10) 2_666 1_565 ?
C23 O3 Mn01 123.0(2) . . ?
C23 O4 Mn01 130.7(2) . 2_677 ?
C22 O1 Mn01 90.61(19) . 1_545 ?
C22 O2 Mn01 88.10(18) . 1_545 ?
C10 N2 C6 117.9(3) . . ?
C24 O5 Mn01 137.0(3) . . ?
C15 N3 Mn01 123.6(2) . 2_666 ?
C15 N3 C13 116.6(3) . . ?
C13 N3 Mn01 119.4(2) . 2_666 ?
N2 C10 C11 116.2(3) . . ?
N2 C10 C9 122.4(3) . . ?
C9 C10 C11 121.3(3) . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 C16 119.8(3) . . ?
C16 C21 C22 120.8(3) . . ?
O3 C23 C19 117.4(3) . . ?
O4 C23 O3 124.1(3) . . ?
O4 C23 C19 118.5(3) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 C14 117.0(3) . . ?
C14 C11 C10 122.5(3) . . ?
O1 C22 Mn01 60.06(16) . 1_545 ?
O1 C22 O2 122.0(3) . . ?
O1 C22 C21 119.8(3) . . ?
O2 C22 Mn01 62.41(16) . 1_545 ?
O2 C22 C21 118.1(3) . . ?
C21 C22 Mn01 173.5(2) . 1_545 ?
C8 C9 C10 119.3(3) . . ?
C9 C8 C16 119.3(3) . . ?
C7 C8 C9 117.9(3) . . ?
C7 C8 C16 122.8(3) . . ?
C20 C19 C23 120.7(3) . . ?
C20 C19 C18 118.3(3) . . ?
C18 C19 C23 120.9(3) . . ?
N2 C6 C7 123.2(3) . . ?
N2 C6 C3 114.8(3) . . ?
C7 C6 C3 122.0(3) . . ?
C21 C20 C19 121.8(3) . . ?
C5 N1 C2 115.6(3) . . ?
C6 C7 C8 119.3(3) . . ?
C17 C18 C19 120.2(3) . . ?
C18 C17 C16 121.7(3) . . ?
C4 C3 C6 121.0(3) . . ?
C4 C3 C1 116.4(3) . . ?
C1 C3 C6 122.6(3) . . ?
C21 C16 C8 123.5(3) . . ?
C17 C16 C21 118.1(3) . . ?
C17 C16 C8 118.3(3) . . ?
C11 C12 C13 120.0(3) . . ?
C15 C14 C11 119.3(3) . . ?
N3 C15 C14 123.6(3) . . ?
C3 C4 C5 120.2(4) . . ?
N3 C13 C12 123.4(3) . . ?
C2 C1 C3 118.9(3) . . ?
C24 N4 C25 120.3(4) . . ?
C24 N4 C26 122.0(5) . . ?
C25 N4 C26 117.7(5) . . ?
N1 C5 C4 124.2(4) . . ?
N1 C2 C1 124.6(4) . . ?
O5 C24 N4 124.6(4) . . ?


_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_0924zghy11_0m
_database_code_depnum_ccdc_archive 'CCDC 2056363'
loop_
_audit_author_name
_audit_author_address
Ren
;Ocean university of China
China
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H34 Mn2 N6 O12, H2 O'
_chemical_formula_sum            'C46 H36 Mn2 N6 O13'
_chemical_formula_weight         990.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.0622(5)
_cell_length_b                   10.4320(5)
_cell_length_c                   11.9877(6)
_cell_angle_alpha                67.814(2)
_cell_angle_beta                 71.390(2)
_cell_angle_gamma                68.5160(10)
_cell_volume                     1060.07(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5533
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.422
_cell_measurement_theta_min      2.196
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.2603
_exptl_absorpt_correction_T_min  0.2159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1050 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.8294. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12081
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3416
_reflns_number_total             4292
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.056
_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)+(0.0303P)²+0.9248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1018
_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. Restrained distances
 O5-H5B = O5-H5A
 0.87 with sigma of 0.02
3. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
4.a Free rotating group:
 O7(H7A,H7B)
4.b Rotating group:
 O6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C9(H9), C16(H16), C18(H18), C2(H2), C14(H14), C13(H13),
 C15(H15), C1(H1), C12(H12), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.92932(4) 0.77163(4) 0.97082(4) 0.02244(12) Uani 1 1 d . . . . .
O1 O 0.14455(18) 0.65526(18) 0.87892(17) 0.0265(4) Uani 1 1 d . . . . .
O6 O 0.8140(2) 0.91915(19) 1.08056(18) 0.0357(5) Uani 1 1 d . . . . .
H6A H 0.720057 0.949599 1.079627 0.054 Uiso 1 1 d GR . . . .
H6B H 0.842420 0.998453 1.045324 0.054 Uiso 1 1 d GR . . . .
O5 O 0.9468(2) 0.5812(2) 1.13612(18) 0.0303(4) Uani 1 1 d D . . . .
O2 O 0.14911(18) 0.81735(19) 0.95220(17) 0.0284(4) Uani 1 1 d . . . . .
O4 O 0.84010(19) 0.65760(19) 0.90689(18) 0.0325(4) Uani 1 1 d . . . . .
O3 O 0.6431(2) 0.7494(2) 1.03002(19) 0.0381(5) Uani 1 1 d . . . . .
N2 N 0.2532(2) 0.5629(2) 0.51842(19) 0.0236(5) Uani 1 1 d . . . . .
N3 N 0.1112(2) 1.0430(2) 0.2030(2) 0.0293(5) Uani 1 1 d . . . . .
C22 C 0.2142(3) 0.7205(3) 0.8980(2) 0.0218(5) Uani 1 1 d . . . . .
C19 C 0.6130(3) 0.6576(3) 0.8881(2) 0.0231(5) Uani 1 1 d . . . . .
C7 C 0.3782(3) 0.4593(3) 0.6858(2) 0.0234(5) Uani 1 1 d . . . . .
H7 H 0.425200 0.375258 0.742254 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3724(3) 0.5956(3) 0.6836(2) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.3139(3) 0.4483(3) 0.6038(2) 0.0215(5) Uani 1 1 d . . . . .
C21 C 0.3780(3) 0.6795(2) 0.8568(2) 0.0196(5) Uani 1 1 d . . . . .
C17 C 0.4482(3) 0.6134(2) 0.7634(2) 0.0212(5) Uani 1 1 d . . . . .
C20 C 0.4612(3) 0.7007(2) 0.9185(2) 0.0222(5) Uani 1 1 d . . . . .
H20 H 0.413302 0.745301 0.982230 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3081(3) 0.7146(3) 0.5958(2) 0.0230(5) Uani 1 1 d . . . . .
H9 H 0.301644 0.809151 0.592395 0.028 Uiso 1 1 calc R . . . .
C23 C 0.7026(3) 0.6892(3) 0.9483(2) 0.0259(6) Uani 1 1 d . . . . .
C10 C 0.2531(3) 0.6943(3) 0.5130(2) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.2930(3) 0.0466(3) 0.5999(3) 0.0482(7) Uani 1 1 d . . . . .
C3 C 0.3075(3) 0.3072(3) 0.6062(2) 0.0260(6) Uani 1 1 d . . . . .
C11 C 0.1984(3) 0.8153(3) 0.4086(2) 0.0244(5) Uani 1 1 d . . . . .
C16 C 0.6001(3) 0.5699(3) 0.7342(3) 0.0306(6) Uani 1 1 d . . . . .
H16 H 0.648821 0.524619 0.670890 0.037 Uiso 1 1 calc R . . . .
C18 C 0.6813(3) 0.5915(3) 0.7958(3) 0.0300(6) Uani 1 1 d . . . . .
H18 H 0.784900 0.560673 0.774655 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4107(3) 0.1788(3) 0.6445(3) 0.0313(6) Uani 1 1 d . . . . .
H2 H 0.488699 0.176698 0.674124 0.038 Uiso 1 1 calc R . . . .
C14 C 0.1322(3) 0.9058(3) 0.2121(3) 0.0383(7) Uani 1 1 d . . . . .
H14 H 0.117089 0.885900 0.146776 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1294(4) 1.0662(3) 0.2987(3) 0.0403(7) Uani 1 1 d . . . . .
H13 H 0.111475 1.163017 0.296451 0.048 Uiso 1 1 calc R . . . .
C15 C 0.1746(3) 0.7915(3) 0.3114(3) 0.0379(7) Uani 1 1 d . . . . .
H15 H 0.187551 0.695939 0.313134 0.045 Uiso 1 1 calc R . . . .
C1 C 0.3991(3) 0.0526(3) 0.6394(3) 0.0392(7) Uani 1 1 d . . . . .
H1 H 0.471466 -0.034619 0.665736 0.047 Uiso 1 1 calc R . . . .
C12 C 0.1726(4) 0.9577(3) 0.4003(3) 0.0401(7) Uani 1 1 d . . . . .
H12 H 0.184757 0.980889 0.465221 0.048 Uiso 1 1 calc R . . . .
C4 C 0.1954(3) 0.3021(3) 0.5651(3) 0.0410(7) Uani 1 1 d . . . . .
H4 H 0.121852 0.387595 0.537601 0.049 Uiso 1 1 calc R . . . .
C5 C 0.1929(4) 0.1713(4) 0.5649(4) 0.0546(10) Uani 1 1 d . . . . .
H5 H 0.114503 0.169589 0.538134 0.066 Uiso 1 1 calc R . . . .
O7 O 0.5116(5) 0.9785(4) 1.1032(4) 0.0441(10) Uani 0.5 1 d . . P . .
H7A H 0.497213 1.054495 1.039973 0.066 Uiso 0.5 1 d G . P . .
H7B H 0.525904 0.906875 1.076325 0.066 Uiso 0.5 1 d G . P . .
H5A H 1.024(3) 0.511(3) 1.121(4) 0.078(13) Uiso 1 1 d D . . . .
H5B H 0.873(3) 0.548(4) 1.152(4) 0.090(15) 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 2.2224(17) 1_655 ?
Mn01 O6 2.1661(18) . ?
Mn01 O5 2.2130(19) . ?
Mn01 O2 2.3549(17) 1_655 ?
Mn01 O4 2.1722(17) . ?
Mn01 N3 2.274(2) 2_676 ?
Mn01 C22 2.627(2) 1_655 ?
O1 C22 1.256(3) . ?
O6 H6A 0.8820 . ?
O6 H6B 0.8816 . ?
O5 H5A 0.874(19) . ?
O5 H5B 0.868(19) . ?
O2 C22 1.269(3) . ?
O4 C23 1.273(3) . ?
O3 C23 1.236(3) . ?
N2 C6 1.337(3) . ?
N2 C10 1.348(3) . ?
N3 C14 1.334(3) . ?
N3 C13 1.335(3) . ?
C22 C21 1.506(3) . ?
C19 C20 1.390(3) . ?
C19 C23 1.502(3) . ?
C19 C18 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(3) . ?
C7 C6 1.395(3) . ?
C8 C17 1.494(3) . ?
C8 C9 1.389(3) . ?
C6 C3 1.486(3) . ?
C21 C17 1.396(3) . ?
C21 C20 1.397(3) . ?
C17 C16 1.392(3) . ?
C20 H20 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 C11 1.483(3) . ?
N1 C1 1.327(4) . ?
N1 C5 1.334(4) . ?
C3 C2 1.380(4) . ?
C3 C4 1.391(4) . ?
C11 C15 1.385(4) . ?
C11 C12 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.375(4) . ?
C15 H15 0.9500 . ?
C1 H1 0.9500 . ?
C12 H12 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9500 . ?
O7 H7A 0.8700 . ?
O7 H7B 0.8698 . ?

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 O2 57.35(6) 1_655 1_655 ?
O1 Mn01 N3 94.15(8) 1_655 2_676 ?
O1 Mn01 C22 28.49(7) 1_655 1_655 ?
O6 Mn01 O1 146.64(7) . 1_655 ?
O6 Mn01 O5 92.47(7) . . ?
O6 Mn01 O2 89.61(7) . 1_655 ?
O6 Mn01 O4 128.46(8) . . ?
O6 Mn01 N3 89.94(8) . 2_676 ?
O6 Mn01 C22 118.32(8) . 1_655 ?
O5 Mn01 O1 87.89(7) . 1_655 ?
O5 Mn01 O2 97.38(7) . 1_655 ?
O5 Mn01 N3 172.25(7) . 2_676 ?
O5 Mn01 C22 92.64(7) . 1_655 ?
O2 Mn01 C22 28.86(7) 1_655 1_655 ?
O4 Mn01 O1 84.86(7) . 1_655 ?
O4 Mn01 O5 85.98(7) . . ?
O4 Mn01 O2 141.74(7) . 1_655 ?
O4 Mn01 N3 86.76(7) . 2_676 ?
O4 Mn01 C22 113.21(7) . 1_655 ?
N3 Mn01 O2 90.00(7) 2_676 1_655 ?
N3 Mn01 C22 92.71(8) 2_676 1_655 ?
C22 O1 Mn01 93.94(14) . 1_455 ?
Mn01 O6 H6A 110.3 . . ?
Mn01 O6 H6B 109.5 . . ?
H6A O6 H6B 103.7 . . ?
Mn01 O5 H5A 111(3) . . ?
Mn01 O5 H5B 108(3) . . ?
H5A O5 H5B 105(4) . . ?
C22 O2 Mn01 87.55(14) . 1_455 ?
C23 O4 Mn01 107.73(16) . . ?
C6 N2 C10 118.2(2) . . ?
C14 N3 Mn01 123.31(18) . 2_676 ?
C14 N3 C13 116.2(2) . . ?
C13 N3 Mn01 120.23(18) . 2_676 ?
O1 C22 Mn01 57.57(12) . 1_455 ?
O1 C22 O2 121.1(2) . . ?
O1 C22 C21 118.3(2) . . ?
O2 C22 Mn01 63.59(12) . 1_455 ?
O2 C22 C21 120.5(2) . . ?
C21 C22 Mn01 175.48(17) . 1_455 ?
C20 C19 C23 121.2(2) . . ?
C18 C19 C20 118.8(2) . . ?
C18 C19 C23 119.9(2) . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C6 118.9(2) . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C17 121.1(2) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 C17 120.3(2) . . ?
N2 C6 C7 122.8(2) . . ?
N2 C6 C3 115.3(2) . . ?
C7 C6 C3 121.9(2) . . ?
C17 C21 C22 121.4(2) . . ?
C17 C21 C20 119.6(2) . . ?
C20 C21 C22 118.9(2) . . ?
C21 C17 C8 124.8(2) . . ?
C16 C17 C8 116.1(2) . . ?
C16 C17 C21 118.9(2) . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
O4 C23 C19 116.8(2) . . ?
O3 C23 O4 122.4(2) . . ?
O3 C23 C19 120.7(2) . . ?
N2 C10 C9 122.3(2) . . ?
N2 C10 C11 115.8(2) . . ?
C9 C10 C11 121.9(2) . . ?
C1 N1 C5 116.1(3) . . ?
C2 C3 C6 123.1(2) . . ?
C2 C3 C4 117.3(2) . . ?
C4 C3 C6 119.5(2) . . ?
C15 C11 C10 121.7(2) . . ?
C12 C11 C10 122.3(2) . . ?
C12 C11 C15 116.0(2) . . ?
C17 C16 H16 119.5 . . ?
C18 C16 C17 121.0(3) . . ?
C18 C16 H16 119.5 . . ?
C19 C18 H18 119.7 . . ?
C16 C18 C19 120.6(2) . . ?
C16 C18 H18 119.7 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.3(3) . . ?
C1 C2 H2 120.4 . . ?
N3 C14 H14 118.3 . . ?
N3 C14 C15 123.4(3) . . ?
C15 C14 H14 118.3 . . ?
N3 C13 H13 118.2 . . ?
N3 C13 C12 123.7(3) . . ?
C12 C13 H13 118.2 . . ?
C11 C15 H15 119.8 . . ?
C14 C15 C11 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 124.5(3) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
H7A O7 H7B 104.5 . . ?


_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_0924zghy10_0m
_database_code_depnum_ccdc_archive 'CCDC 2056362'
loop_
_audit_author_name
_audit_author_address
Ren
;Ocean university of China
China
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 Mn N4 O5'
_chemical_formula_sum            'C27 H22 Mn N4 O5'
_chemical_formula_weight         537.42
_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                   9.2544(5)
_cell_length_b                   10.3343(6)
_cell_length_c                   14.8355(8)
_cell_angle_alpha                105.384(2)
_cell_angle_beta                 93.551(2)
_cell_angle_gamma                116.082(2)
_cell_volume                     1202.28(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.392
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1084 before and 0.0609 after correction. The Ratio of minimum to maximum transmission is 0.8221. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13867
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3656
_reflns_number_total             4900
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.069
_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)+(0.0469P)²+2.1182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C011) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C4(H4), C15(H15), C12(H12), C3(H3), C16(H16), C23(H23),
 C18(H18), C20(H20), C17(H17), C22(H22), C21(H21)
3.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_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
Mn01 Mn 0.50438(7) 1.10906(6) 0.89594(3) 0.02360(17) Uani 1 1 d . . . . .
O3 O 0.5325(3) 0.8406(2) 0.96185(15) 0.0246(5) Uani 1 1 d . . . . .
O2 O 0.3853(3) 0.8673(2) 0.84959(16) 0.0284(6) Uani 1 1 d . . . . .
O4 O 0.5533(3) 0.3438(3) 0.88903(17) 0.0297(6) Uani 1 1 d . . . . .
O5 O 0.3037(3) 0.1492(3) 0.83930(17) 0.0313(6) Uani 1 1 d . . . . .
N11 N 0.1208(3) -0.1263(3) 0.52198(18) 0.0214(6) Uani 1 1 d . . . . .
O1 O 0.7586(3) 1.2061(3) 0.9563(2) 0.0461(7) Uani 1 1 d . . . . .
N10 N 0.4316(4) -0.0745(3) 0.2561(2) 0.0294(7) Uani 1 1 d . . . . .
C10 C 0.2866(4) 0.1461(4) 0.5718(2) 0.0217(7) Uani 1 1 d . . . . .
H10 H 0.371396 0.232531 0.561938 0.026 Uiso 1 1 calc R . . . .
C11 C 0.2384(4) -0.0002(3) 0.5096(2) 0.0203(7) Uani 1 1 d . . . . .
C13 C 0.0468(4) -0.1080(3) 0.5961(2) 0.0201(7) Uani 1 1 d . . . . .
C2 C 0.3658(4) 0.6245(3) 0.8256(2) 0.0189(6) Uani 1 1 d . . . . .
C7 C 0.4049(4) 0.5300(3) 0.8612(2) 0.0201(7) Uani 1 1 d . . . . .
H7 H 0.469450 0.569256 0.923815 0.024 Uiso 1 1 calc R . . . .
C4 C 0.2216(4) 0.4172(4) 0.6781(2) 0.0231(7) Uani 1 1 d . . . . .
H4 H 0.160469 0.379912 0.614768 0.028 Uiso 1 1 calc R . . . .
C8 C 0.4057(5) 0.2838(4) 0.8480(2) 0.0254(7) Uani 1 1 d . . . . .
C9 C 0.2100(4) 0.1643(3) 0.6481(2) 0.0210(7) Uani 1 1 d . . . . .
C1 C 0.4319(4) 0.7893(4) 0.8842(2) 0.0224(7) Uani 1 1 d . . . . .
C19 C -0.0810(4) -0.2505(4) 0.6070(2) 0.0250(7) Uani 1 1 d . . . . .
C15 C 0.4591(4) 0.0824(4) 0.4142(2) 0.0249(7) Uani 1 1 d . . . . .
H15 H 0.523001 0.175618 0.464879 0.030 Uiso 1 1 calc R . . . .
C14 C 0.3098(4) -0.0262(4) 0.4241(2) 0.0224(7) Uani 1 1 d . . . . .
C12 C 0.0869(4) 0.0341(4) 0.6599(2) 0.0232(7) Uani 1 1 d . . . . .
H12 H 0.031028 0.042405 0.711007 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3511(4) 0.3780(4) 0.8068(2) 0.0232(7) Uani 1 1 d . . . . .
C3 C 0.2714(4) 0.5655(4) 0.7337(2) 0.0235(7) Uani 1 1 d . . . . .
H3 H 0.241047 0.627933 0.709006 0.028 Uiso 1 1 calc R . . . .
C5 C 0.2594(4) 0.3209(3) 0.7135(2) 0.0200(7) Uani 1 1 d . . . . .
C16 C 0.5137(4) 0.0535(4) 0.3298(2) 0.0267(7) Uani 1 1 d . . . . .
H16 H 0.615512 0.129392 0.324391 0.032 Uiso 1 1 calc R . . . .
N9 N -0.3271(5) -0.5276(4) 0.6172(3) 0.0511(10) Uani 1 1 d . . . . .
C23 C -0.0700(5) -0.3837(4) 0.5772(3) 0.0329(8) Uani 1 1 d . . . . .
H23 H 0.022079 -0.383922 0.552238 0.039 Uiso 1 1 calc R . . . .
C18 C 0.2257(5) -0.1607(4) 0.3481(2) 0.0311(8) Uani 1 1 d . . . . .
H18 H 0.124039 -0.238967 0.351780 0.037 Uiso 1 1 calc R . . . .
C20 C -0.2166(5) -0.2583(4) 0.6446(3) 0.0377(9) Uani 1 1 d . . . . .
H20 H -0.229253 -0.169672 0.667653 0.045 Uiso 1 1 calc R . . . .
C17 C 0.2901(5) -0.1807(4) 0.2668(3) 0.0385(10) Uani 1 1 d . . . . .
H17 H 0.230920 -0.274477 0.215982 0.046 Uiso 1 1 calc R . . . .
C22 C -0.1940(5) -0.5173(4) 0.5838(3) 0.0428(10) Uani 1 1 d . . . . .
H22 H -0.182946 -0.607114 0.563065 0.051 Uiso 1 1 calc R . . . .
C21 C -0.3338(6) -0.3975(5) 0.6482(4) 0.0534(12) Uani 1 1 d . . . . .
H21 H -0.425449 -0.400100 0.674754 0.064 Uiso 1 1 calc R . . . .
C00X C 0.8813(6) 1.1916(5) 0.9641(3) 0.0498(11) Uani 1 1 d . . . . .
N12 N 1.0128(5) 1.2886(6) 1.0304(3) 0.0733(13) Uani 1 1 d . . . . .
C00Z C 1.1701(7) 1.2884(7) 1.0448(5) 0.089(2) Uani 1 1 d . . . . .
H00A H 1.181063 1.256781 1.100428 0.133 Uiso 1 1 calc GR . . . .
H00B H 1.259791 1.391089 1.055572 0.133 Uiso 1 1 calc GR . . . .
H00C H 1.174980 1.217058 0.987943 0.133 Uiso 1 1 calc GR . . . .
C010 C 0.8866(8) 1.0574(7) 0.8941(5) 0.0859(19) Uani 1 1 d . . . . .
H01A H 0.881456 0.984613 0.926400 0.129 Uiso 1 1 calc GR . . . .
H01B H 0.989157 1.093779 0.870582 0.129 Uiso 1 1 calc GR . . . .
H01C H 0.792784 1.007337 0.840243 0.129 Uiso 1 1 calc GR . . . .
C011 C 1.0127(9) 1.4214(8) 1.0979(6) 0.123(3) Uani 1 1 d . U . . .
H01D H 0.930820 1.442810 1.069302 0.185 Uiso 1 1 calc GR . . . .
H01E H 1.121819 1.510049 1.112480 0.185 Uiso 1 1 calc GR . . . .
H01F H 0.985379 1.399903 1.156884 0.185 Uiso 1 1 calc GR . . . .


_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 O3 2.122(2) 2_677 ?
Mn01 O2 2.122(2) . ?
Mn01 O4 2.296(2) 1_565 ?
Mn01 O5 2.235(2) 1_565 ?
Mn01 O1 2.129(3) . ?
Mn01 N10 2.343(3) 2_666 ?
Mn01 C8 2.579(3) 1_565 ?
O3 C1 1.259(4) . ?
O2 C1 1.263(4) . ?
O4 C8 1.253(4) . ?
O5 C8 1.256(4) . ?
N11 C11 1.349(4) . ?
N11 C13 1.346(4) . ?
O1 C00X 1.211(5) . ?
N10 C16 1.330(4) . ?
N10 C17 1.341(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(4) . ?
C10 C9 1.387(4) . ?
C11 C14 1.482(4) . ?
C13 C19 1.486(5) . ?
C13 C12 1.389(4) . ?
C2 C7 1.387(4) . ?
C2 C1 1.504(4) . ?
C2 C3 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.399(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(4) . ?
C4 C5 1.395(4) . ?
C8 C6 1.513(4) . ?
C9 C12 1.393(5) . ?
C9 C5 1.494(4) . ?
C19 C23 1.381(5) . ?
C19 C20 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(5) . ?
C15 C16 1.388(5) . ?
C14 C18 1.384(5) . ?
C12 H12 0.9500 . ?
C6 C5 1.401(5) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
N9 C22 1.329(5) . ?
N9 C21 1.331(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C00X N12 1.308(6) . ?
C00X C010 1.519(7) . ?
N12 C00Z 1.459(7) . ?
N12 C011 1.469(7) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn01 O2 101.20(9) 2_677 . ?
O3 Mn01 O4 92.98(9) 2_677 1_565 ?
O3 Mn01 O5 93.96(9) 2_677 1_565 ?
O3 Mn01 O1 86.88(10) 2_677 . ?
O3 Mn01 N10 174.66(10) 2_677 2_666 ?
O3 Mn01 C8 96.05(9) 2_677 1_565 ?
O2 Mn01 O4 155.38(9) . 1_565 ?
O2 Mn01 O5 100.56(9) . 1_565 ?
O2 Mn01 O1 112.18(11) . . ?
O2 Mn01 N10 83.31(9) . 2_666 ?
O2 Mn01 C8 128.07(11) . 1_565 ?
O4 Mn01 N10 83.80(9) 1_565 2_666 ?
O4 Mn01 C8 29.06(10) 1_565 1_565 ?
O5 Mn01 O4 58.07(9) 1_565 1_565 ?
O5 Mn01 N10 87.95(10) 1_565 2_666 ?
O5 Mn01 C8 29.15(10) 1_565 1_565 ?
O1 Mn01 O4 88.40(10) . 1_565 ?
O1 Mn01 O5 146.47(11) . 1_565 ?
O1 Mn01 N10 88.78(11) . 2_666 ?
O1 Mn01 C8 117.39(12) . 1_565 ?
N10 Mn01 C8 83.21(10) 2_666 1_565 ?
C1 O3 Mn01 129.6(2) . 2_677 ?
C1 O2 Mn01 124.4(2) . . ?
C8 O4 Mn01 88.08(19) . 1_545 ?
C8 O5 Mn01 90.8(2) . 1_545 ?
C13 N11 C11 118.0(3) . . ?
C00X O1 Mn01 148.8(3) . . ?
C16 N10 Mn01 124.2(2) . 2_666 ?
C16 N10 C17 116.7(3) . . ?
C17 N10 Mn01 118.4(2) . 2_666 ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
N11 C11 C10 122.2(3) . . ?
N11 C11 C14 115.8(3) . . ?
C10 C11 C14 122.0(3) . . ?
N11 C13 C19 115.9(3) . . ?
N11 C13 C12 122.8(3) . . ?
C12 C13 C19 121.3(3) . . ?
C7 C2 C1 120.0(3) . . ?
C7 C2 C3 118.7(3) . . ?
C3 C2 C1 121.2(3) . . ?
C2 C7 H7 119.3 . . ?
C2 C7 C6 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
O4 C8 Mn01 62.86(17) . 1_545 ?
O4 C8 O5 122.5(3) . . ?
O4 C8 C6 118.0(3) . . ?
O5 C8 Mn01 60.05(17) . 1_545 ?
O5 C8 C6 119.5(3) . . ?
C6 C8 Mn01 172.4(2) . 1_545 ?
C10 C9 C12 118.1(3) . . ?
C10 C9 C5 119.5(3) . . ?
C12 C9 C5 122.3(3) . . ?
O3 C1 O2 124.9(3) . . ?
O3 C1 C2 118.3(3) . . ?
O2 C1 C2 116.8(3) . . ?
C23 C19 C13 120.4(3) . . ?
C23 C19 C20 116.8(3) . . ?
C20 C19 C13 122.8(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C15 C14 C11 122.7(3) . . ?
C18 C14 C11 120.3(3) . . ?
C18 C14 C15 116.9(3) . . ?
C13 C12 C9 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C9 C12 H12 120.4 . . ?
C7 C6 C8 118.5(3) . . ?
C7 C6 C5 119.5(3) . . ?
C5 C6 C8 121.9(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C4 C5 C9 118.5(3) . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 C9 122.6(3) . . ?
N10 C16 C15 123.7(3) . . ?
N10 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C22 N9 C21 115.4(3) . . ?
C19 C23 H23 120.2 . . ?
C19 C23 C22 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C14 C18 H18 120.1 . . ?
C14 C18 C17 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
N10 C17 C18 123.4(3) . . ?
N10 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
N9 C22 C23 124.2(4) . . ?
N9 C22 H22 117.9 . . ?
C23 C22 H22 117.9 . . ?
N9 C21 C20 124.8(4) . . ?
N9 C21 H21 117.6 . . ?
C20 C21 H21 117.6 . . ?
O1 C00X N12 122.7(5) . . ?
O1 C00X C010 119.8(5) . . ?
N12 C00X C010 117.5(5) . . ?
C00X N12 C00Z 128.1(5) . . ?
C00X N12 C011 118.8(5) . . ?
C00Z N12 C011 113.0(5) . . ?
N12 C00Z H00A 109.5 . . ?
N12 C00Z H00B 109.5 . . ?
N12 C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00X C010 H01A 109.5 . . ?
C00X C010 H01B 109.5 . . ?
C00X C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N12 C011 H01D 109.5 . . ?
N12 C011 H01E 109.5 . . ?
N12 C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?


_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_0802zghy1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2027732'
loop_
_audit_author_name
_audit_author_address
'Zhu Meng Ren'
;Ocean University of China
China
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2020-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H15 N3 Ni O5'
_chemical_formula_sum            'C23 H15 N3 Ni O5'
_chemical_formula_weight         472.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   13.1164(4)
_cell_length_b                   16.1174(5)
_cell_length_c                   14.7873(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.7820(10)
_cell_angle_gamma                90
_cell_volume                     2941.59(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4660
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.749
_cell_measurement_theta_min      2.550
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0860 before and 0.0566 after correction. The Ratio of minimum to maximum transmission is 0.8927. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22392
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4281
_reflns_number_total             5883
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.748
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.081
_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)+(0.0642P)²+7.1267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1724
_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:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C12(H12), C15(H15), C7(H7), C8(H8), C16(H16), C18(H18),
 C17(H17), C23(H23), C22(H22), C21(H21), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.61584(4) 0.73843(3) 0.70409(3) 0.02034(17) Uani 1 1 d . . . . .
O3 O 0.5441(2) 0.66617(17) 0.58769(19) 0.0228(6) Uani 1 1 d . . . . .
O5 O 0.2419(2) 0.69097(18) 0.17095(18) 0.0231(6) Uani 1 1 d . . . . .
O4 O 0.2106(2) 0.67939(18) 0.30763(19) 0.0248(7) Uani 1 1 d . . . . .
O1 O 0.7360(2) 0.64703(18) 0.7582(2) 0.0271(7) Uani 1 1 d . . . . .
H1A H 0.801460 0.667545 0.765981 0.041 Uiso 1 1 d GR . . . .
H1B H 0.728526 0.606936 0.715036 0.041 Uiso 1 1 d GR . . . .
O2 O 0.6664(2) 0.56757(19) 0.5948(2) 0.0311(7) Uani 1 1 d . . . . .
N1 N 0.3027(3) 0.5353(2) -0.0584(2) 0.0219(8) Uani 1 1 d . . . . .
N3 N -0.0014(3) 0.3297(2) -0.1389(2) 0.0236(8) Uani 1 1 d . . . . .
N2 N 0.5344(3) 0.6922(2) -0.2105(2) 0.0227(8) Uani 1 1 d . . . . .
C11 C 0.2525(3) 0.5022(2) -0.0013(3) 0.0196(9) Uani 1 1 d . . . . .
C10 C 0.2878(3) 0.5166(2) 0.0978(3) 0.0201(9) Uani 1 1 d . . . . .
H10 H 0.249482 0.493466 0.136035 0.024 Uiso 1 1 calc R . . . .
C3 C 0.4236(3) 0.6266(3) 0.3987(3) 0.0211(9) Uani 1 1 d . . . . .
H3 H 0.387328 0.655810 0.434704 0.025 Uiso 1 1 calc R . . . .
C1 C 0.5832(3) 0.6088(2) 0.5513(3) 0.0204(9) Uani 1 1 d . . . . .
C9 C 0.3790(3) 0.5648(2) 0.1399(3) 0.0196(9) Uani 1 1 d . . . . .
C4 C 0.3745(3) 0.6185(3) 0.3002(3) 0.0217(9) Uani 1 1 d . . . . .
C2 C 0.5254(3) 0.5926(2) 0.4454(3) 0.0215(9) Uani 1 1 d . . . . .
C5 C 0.2697(3) 0.6642(3) 0.2549(3) 0.0198(9) Uani 1 1 d . . . . .
C6 C 0.4261(3) 0.5762(3) 0.2459(3) 0.0210(9) Uani 1 1 d . . . . .
C12 C 0.4326(3) 0.5971(3) 0.0815(3) 0.0235(9) Uani 1 1 d . . . . .
H12 H 0.496867 0.628697 0.108402 0.028 Uiso 1 1 calc R . . . .
C14 C 0.4404(3) 0.6209(3) -0.0850(3) 0.0221(9) Uani 1 1 d . . . . .
C19 C 0.1605(3) 0.4451(3) -0.0487(3) 0.0227(9) Uani 1 1 d . . . . .
C13 C 0.3905(3) 0.5823(3) -0.0184(3) 0.0215(9) Uani 1 1 d . . . . .
C15 C 0.3840(4) 0.6284(3) -0.1811(3) 0.0276(10) Uani 1 1 d . . . . .
H15 H 0.311318 0.609276 -0.206518 0.033 Uiso 1 1 calc R . . . .
C7 C 0.5273(4) 0.5413(3) 0.2940(3) 0.0285(10) Uani 1 1 d . . . . .
H7 H 0.563596 0.511743 0.258242 0.034 Uiso 1 1 calc R . . . .
C8 C 0.5759(4) 0.5486(3) 0.3923(3) 0.0290(10) Uani 1 1 d . . . . .
H8 H 0.644228 0.523311 0.423493 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4325(4) 0.6639(3) -0.2413(3) 0.0288(10) Uani 1 1 d . . . . .
H16 H 0.391519 0.668396 -0.307747 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5466(4) 0.6513(3) -0.0516(3) 0.0291(10) Uani 1 1 d . . . . .
H18 H 0.588600 0.648305 0.014734 0.035 Uiso 1 1 calc R . . . .
C17 C 0.5890(4) 0.6853(3) -0.1158(3) 0.0330(11) Uani 1 1 d . . . . .
H17 H 0.661432 0.705245 -0.092125 0.040 Uiso 1 1 calc R . . . .
C23 C 0.0412(5) 0.3348(4) -0.0447(4) 0.0506(16) Uani 1 1 d . . . . .
H23 H 0.015915 0.297491 -0.007156 0.061 Uiso 1 1 calc R . . . .
C22 C 0.1200(5) 0.3909(3) 0.0025(3) 0.0462(15) Uani 1 1 d . . . . .
H22 H 0.146693 0.392333 0.070723 0.055 Uiso 1 1 calc R . . . .
C21 C 0.0346(6) 0.3837(4) -0.1873(4) 0.068(2) Uani 1 1 d . . . . .
H21 H 0.003428 0.383050 -0.255360 0.082 Uiso 1 1 calc R . . . .
C20 C 0.1138(6) 0.4410(4) -0.1464(4) 0.069(2) Uani 1 1 d . . . . .
H20 H 0.136301 0.477983 -0.185994 0.083 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
Ni1 O3 2.027(3) . ?
Ni1 O5 2.195(3) 4_676 ?
Ni1 O4 2.087(3) 4_676 ?
Ni1 O1 2.107(3) . ?
Ni1 N3 2.090(3) 2 ?
Ni1 N2 2.050(4) 1_556 ?
Ni1 C5 2.464(4) 4_676 ?
O3 C1 1.263(5) . ?
O5 C5 1.247(5) . ?
O4 C5 1.294(5) . ?
O1 H1A 0.8903 . ?
O1 H1B 0.8899 . ?
O2 C1 1.254(5) . ?
N1 C11 1.344(5) . ?
N1 C13 1.338(5) . ?
N3 C23 1.317(6) . ?
N3 C21 1.311(6) . ?
N2 C16 1.338(5) . ?
N2 C17 1.344(5) . ?
C11 C10 1.399(5) . ?
C11 C19 1.490(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C3 C2 1.392(6) . ?
C1 C2 1.513(5) . ?
C9 C6 1.489(5) . ?
C9 C12 1.385(6) . ?
C4 C5 1.503(6) . ?
C4 C6 1.391(6) . ?
C2 C8 1.383(6) . ?
C6 C7 1.395(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.411(6) . ?
C14 C13 1.491(6) . ?
C14 C15 1.368(6) . ?
C14 C18 1.399(6) . ?
C19 C22 1.375(6) . ?
C19 C20 1.366(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(6) . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.368(6) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.374(7) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.368(7) . ?
C20 H20 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 Ni1 O5 106.06(11) . 4_676 ?
O3 Ni1 O4 167.89(12) . 4_676 ?
O3 Ni1 O1 89.62(11) . . ?
O3 Ni1 N3 87.60(12) . 2 ?
O3 Ni1 N2 97.19(13) . 1_556 ?
O3 Ni1 C5 136.22(13) . 4_676 ?
O5 Ni1 C5 30.35(11) 4_676 4_676 ?
O4 Ni1 O5 61.84(11) 4_676 4_676 ?
O4 Ni1 O1 88.96(12) 4_676 . ?
O4 Ni1 N3 92.77(12) 4_676 2 ?
O4 Ni1 C5 31.68(12) 4_676 4_676 ?
O1 Ni1 O5 85.63(11) . 4_676 ?
O1 Ni1 C5 84.21(13) . 4_676 ?
N3 Ni1 O5 90.59(12) 2 4_676 ?
N3 Ni1 O1 174.50(13) 2 . ?
N3 Ni1 C5 94.53(14) 2 4_676 ?
N2 Ni1 O5 156.18(12) 1_556 4_676 ?
N2 Ni1 O4 94.82(12) 1_556 4_676 ?
N2 Ni1 O1 89.48(13) 1_556 . ?
N2 Ni1 N3 95.57(14) 1_556 2 ?
N2 Ni1 C5 125.94(13) 1_556 4_676 ?
C1 O3 Ni1 130.1(3) . . ?
C5 O5 Ni1 86.8(2) . 4_575 ?
C5 O4 Ni1 90.4(2) . 4_575 ?
Ni1 O1 H1A 110.7 . . ?
Ni1 O1 H1B 110.4 . . ?
H1A O1 H1B 103.3 . . ?
C13 N1 C11 118.6(3) . . ?
C23 N3 Ni1 120.8(3) . 2_545 ?
C21 N3 Ni1 123.4(3) . 2_545 ?
C21 N3 C23 115.7(4) . . ?
C16 N2 Ni1 125.7(3) . 1_554 ?
C16 N2 C17 116.4(4) . . ?
C17 N2 Ni1 117.8(3) . 1_554 ?
N1 C11 C10 122.2(4) . . ?
N1 C11 C19 116.1(3) . . ?
C10 C11 C19 121.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
O3 C1 C2 115.7(3) . . ?
O2 C1 O3 125.3(4) . . ?
O2 C1 C2 119.0(4) . . ?
C10 C9 C6 122.0(4) . . ?
C10 C9 C12 118.3(4) . . ?
C12 C9 C6 119.5(4) . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C6 120.6(4) . . ?
C6 C4 C5 122.3(3) . . ?
C3 C2 C1 120.4(4) . . ?
C8 C2 C3 118.9(4) . . ?
C8 C2 C1 120.5(4) . . ?
O5 C5 Ni1 62.8(2) . 4_575 ?
O5 C5 O4 120.1(4) . . ?
O5 C5 C4 121.9(4) . . ?
O4 C5 Ni1 57.9(2) . 4_575 ?
O4 C5 C4 117.9(3) . . ?
C4 C5 Ni1 168.4(3) . 4_575 ?
C4 C6 C9 124.0(4) . . ?
C4 C6 C7 118.0(4) . . ?
C7 C6 C9 118.1(4) . . ?
C9 C12 H12 120.4 . . ?
C9 C12 C13 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 C18 117.4(4) . . ?
C18 C14 C13 121.4(4) . . ?
C22 C19 C11 122.3(4) . . ?
C20 C19 C11 122.0(4) . . ?
C20 C19 C22 115.6(4) . . ?
N1 C13 C12 122.1(4) . . ?
N1 C13 C14 116.7(3) . . ?
C12 C13 C14 121.2(4) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.5(4) . . ?
C8 C7 H7 119.2 . . ?
C2 C8 H8 119.9 . . ?
C7 C8 C2 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
N2 C16 C15 123.2(4) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C14 C18 H18 120.5 . . ?
C17 C18 C14 119.1(4) . . ?
C17 C18 H18 120.5 . . ?
N2 C17 C18 123.9(4) . . ?
N2 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
N3 C23 H23 118.2 . . ?
N3 C23 C22 123.7(5) . . ?
C22 C23 H23 118.2 . . ?
C19 C22 H22 119.9 . . ?
C23 C22 C19 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
N3 C21 H21 117.7 . . ?
N3 C21 C20 124.5(5) . . ?
C20 C21 H21 117.7 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-3 0 1 4.667
-1 0 1 1.797
-2 4 1 5.952
-6 0 2 9.365

_platon_squeeze_details          
;
TITL 0802zghy1_0m_a.res in P2(1)/n
CELL   13.1164   16.1174   14.7873     90.00    109.78     90.00
SPGR P21/n
# Solvent Accessible Volume =      1294
# Electrons Found in S.A.V. =       376
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.190 0.549 0.426 !       7.09 eA-3
C102 0.810 0.451 0.574 !       7.09 eA-3
C103 0.668 0.787 0.419 !       5.20 eA-3
C104 0.877 0.238 0.233 !       4.44 eA-3
C105 0.489 0.973 0.140 !       4.41 eA-3
C106 0.753 0.714 0.426 !       4.21 eA-3
C107 0.811 0.455 0.379 !       4.02 eA-3
C108 0.659 0.136 0.137 !       4.00 eA-3
C109 0.049 0.343 0.233 !       3.99 eA-3
C110 0.076 0.296 0.269 !       3.55 eA-3
C111 0.686 0.718 0.264 !       3.47 eA-3
C112 0.732 0.172 0.150 !       3.42 eA-3
C113 0.452 0.097 0.003 !       3.41 eA-3
C114 0.171 0.311 0.474 !       3.07 eA-3
C115 0.197 0.724 0.605 !       2.65 eA-3
C116 0.831 0.655 0.477 !       2.24 eA-3
C117 0.783 0.634 0.289 !       2.17 eA-3
Q118 0.645 0.083 0.348 !       1.42 eA-3
Q119 0.575 0.141 0.311 !       1.41 eA-3
C120 0.867 0.423 0.404 !       1.09 eA-3
C121 0.260 0.274 0.516 !       1.06 eA-3
Q122 0.996 0.406 0.810 !       1.04 eA-3
Q123 0.500 0.638 0.107 !       1.03 eA-3
C124 0.531 0.047 0.091 !       1.01 eA-3
Q125 0.427 0.836 0.330 !       1.00 eA-3
C126 0.670 0.940 0.045 !       0.99 eA-3
Q127 0.499 0.855 0.563 !       0.99 eA-3
Q128 0.332 0.137 0.627 !       0.91 eA-3
Q129 0.357 0.484 0.578 !       0.90 eA-3
C130 0.639 0.728 0.192 !       0.87 eA-3
Q131 0.728 0.437 0.372 !       0.87 eA-3
C132 0.966 0.362 0.261 !       0.86 eA-3
C133 0.886 0.282 0.168 !       0.85 eA-3
Q134 0.735 0.999 0.647 !       0.84 eA-3
Q135 0.082 0.975 0.770 !       0.83 eA-3
Q136 0.151 0.609 0.431 !       0.83 eA-3
C137 0.825 0.353 0.423 !       0.83 eA-3
C138 0.264 0.264 0.768 !       0.82 eA-3
C139 0.496 0.893 0.917 !       0.82 eA-3
C140 0.716 0.681 0.202 !       0.79 eA-3
C141 0.080 0.519 0.383 !       0.78 eA-3
C142 0.298 0.282 0.812 !       0.78 eA-3
C143 0.621 0.034 0.121 !       0.77 eA-3
C144 0.914 0.513 0.510 !       0.77 eA-3
Q145 0.758 0.628 0.459 !       0.77 eA-3
C146 0.163 0.573 0.674 !       0.76 eA-3
Q147 0.899 0.267 0.049 !       0.75 eA-3
Q148 0.837 0.235 0.018 !       0.74 eA-3
Q149 0.568 0.687 0.187 !       0.74 eA-3
Q150 0.485 0.780 0.522 !       0.74 eA-3
C151 0.729 0.203 0.315 !       0.73 eA-3
C152 0.014 0.692 0.705 !       0.73 eA-3
Q153 0.886 0.310 0.035 !       0.73 eA-3
C154 0.467 0.890 0.948 !       0.72 eA-3
Q155 0.816 0.921 0.073 !       0.72 eA-3
C156 0.462 0.818 0.143 !       0.72 eA-3
Q157 0.064 0.221 0.296 !       0.72 eA-3
Q158 0.271 0.841 0.034 !       0.71 eA-3
Q159 0.850 0.862 0.060 !       0.71 eA-3
Q160 0.019 0.499 0.299 !       0.70 eA-3
Q161 0.404 0.016 0.206 !       0.70 eA-3
Q162 0.281 0.154 0.126 !       0.69 eA-3
Q163 0.890 0.864 0.931 !       0.69 eA-3
Q164 0.357 0.279 0.217 !       0.69 eA-3
Q165 0.621 0.719 0.384 !       0.69 eA-3
Q166 0.224 0.903 0.198 !       0.68 eA-3
Q167 0.186 0.678 0.423 !       0.68 eA-3
Q168 0.586 0.075 0.498 !       0.68 eA-3
C169 0.874 0.483 0.443 !       0.67 eA-3
C170 0.906 0.687 0.477 !       0.67 eA-3
C171 0.684 0.012 0.151 !       0.66 eA-3
C172 0.875 0.323 0.399 !       0.66 eA-3
Q173 0.202 0.104 0.724 !       0.66 eA-3
Q174 0.655 0.032 0.291 !       0.65 eA-3
Q175 0.983 0.140 0.886 !       0.65 eA-3
C176 0.936 0.425 0.372 !       0.65 eA-3
Q177 0.410 0.620 0.702 !       0.65 eA-3
Q178 0.045 0.423 0.677 !       0.65 eA-3
Q179 0.125 0.168 0.070 !       0.64 eA-3
Q180 0.624 0.646 0.017 !       0.64 eA-3
C181 0.613 0.143 0.866 !       0.64 eA-3
Q182 0.601 0.327 0.333 !       0.64 eA-3
Q183 0.529 0.893 0.750 !       0.64 eA-3
C184 0.972 0.332 0.173 !       0.63 eA-3
Q185 0.312 0.817 0.637 !       0.63 eA-3
Q186 0.547 0.219 0.097 !       0.63 eA-3
Q187 0.189 0.126 0.693 !       0.62 eA-3
C188 0.987 0.271 0.281 !       0.62 eA-3
Q189 0.769 0.402 0.157 !       0.62 eA-3
Q190 0.942 0.314 0.006 !       0.61 eA-3
Q191 0.344 0.775 0.092 !       0.61 eA-3
C192 0.219 0.457 0.686 !       0.61 eA-3
Q193 0.922 0.926 0.925 !       0.61 eA-3
Q194 0.672 0.157 0.281 !       0.60 eA-3
Q195 0.704 0.310 0.375 !       0.60 eA-3
C196 0.591 0.947 0.189 !       0.60 eA-3
Q197 0.577 0.749 0.627 !       0.60 eA-3
Q198 0.387 0.739 0.066 !       0.60 eA-3
Q199 0.283 0.563 0.437 !       0.60 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.220 0.291 0.280 1293 376 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
