# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_180805a
_database_code_depnum_ccdc_archive 'CCDC 1903178'
loop_
_audit_author_name
_audit_author_address
Wang 'North university of china'

_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C120 H80 Mn2 N20 O8)'
_chemical_formula_sum            'C60 H40 Mn N10 O4'
_chemical_formula_weight         1019.96
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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                   4.8410(6)
_cell_length_b                   23.110(2)
_cell_length_c                   24.261(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.418(2)
_cell_angle_gamma                90
_cell_volume                     2709.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      132.1212
_cell_measurement_theta_min      4.1242
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.1819
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.030
_diffrn_reflns_theta_max         66.030
_diffrn_reflns_theta_min         2.643
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1611
_reflns_number_total             4731
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0059(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.2412
_refine_ls_R_factor_gt           0.1069
_refine_ls_restrained_S_all      0.919
_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)+(0.1400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.3287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C14-C22
 1.5 with sigma of 0.02
 C14-C22A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22A \\sim C23A \\sim C25A \\sim C27A \\sim C24A \\sim C26A \\sim N3A \\sim N4A
\\sim C15A \\sim C28A \\sim C29A \\sim C23 \\sim C22 \\sim C27 \\sim C26 \\sim
C25 \\sim C24 \\sim N3 \\sim C15 \\sim N4 \\sim C29 \\sim C28: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N3) = Uanis(N3A)
Uanis(N4A) = Uanis(N4)
4. Others
 Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=FVAR(1)
 Sof(N4)=Sof(C15)=Sof(H15)=Sof(N3)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=
 Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=1-FVAR(2)
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C25A)=Sof(C27A)=Sof(H27A)=Sof(C24A)=
 Sof(H24A)=Sof(C26A)=Sof(H26A)=Sof(C15A)=Sof(H15A)=Sof(N4A)=Sof(C29A)=Sof(H29A)=
 Sof(C28A)=Sof(H28A)=Sof(N3A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C17(H17), C18(H18), C18A(H18A), C17A(H17A), C20A(H20A),
 C21A(H21A), C5(H5), C8(H8), C3(H3), C6(H6), C1(H1), C9(H9), C11(H11), C2(H2),
 C13(H13), C23A(H23A), C27A(H27A), C24A(H24A), C26A(H26A), C15(H15), C28(H28),
 C29(H29), C23(H23), C24(H24), C26(H26), C27(H27), C15A(H15A), C29A(H29A),
 C28A(H28A)
5.b Fitted pentagon refined as free rotating group:
 N4(C15,N3,C28,C29), C15A(N4A,C29A,C28A,N3A)
5.c Fitted hexagon refined as free rotating group:
 C22(C23,C24,C25,C26,C27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C -0.1559(16) 0.3695(4) 0.2408(4) 0.084(2) Uani 1 1 d . . . . .
Mn1 Mn 0.0000 0.0000 0.0000 0.0690(7) Uani 1 2 d S T P . .
C20 C 0.444(5) 0.1775(14) 0.0384(10) 0.097(9) Uani 0.45(2) 1 d . . . A 1
H20 H 0.4702 0.1724 0.0011 0.117 Uiso 0.45(2) 1 calc R . . A 1
C21 C 0.408(6) 0.2350(10) 0.0596(13) 0.081(8) Uani 0.45(2) 1 d . . . A 1
H21 H 0.4391 0.2666 0.0370 0.097 Uiso 0.45(2) 1 calc R . . A 1
C17 C 0.336(7) 0.1958(9) 0.1476(11) 0.096(10) Uani 0.45(2) 1 d . . . A 1
H17 H 0.3345 0.2001 0.1857 0.115 Uiso 0.45(2) 1 calc R . . A 1
C18 C 0.344(7) 0.1410(7) 0.1212(11) 0.095(11) Uani 0.45(2) 1 d . . . A 1
H18 H 0.2766 0.1092 0.1397 0.114 Uiso 0.45(2) 1 calc R . . A 1
C18A C 0.166(4) 0.1503(11) 0.0862(11) 0.113(8) Uani 0.55(2) 1 d . . . A 2
H18A H 0.0132 0.1263 0.0796 0.136 Uiso 0.55(2) 1 calc R . . A 2
C17A C 0.137(5) 0.2038(10) 0.1104(12) 0.115(10) Uani 0.55(2) 1 d . . . A 2
H17A H -0.0246 0.2119 0.1276 0.138 Uiso 0.55(2) 1 calc R . . A 2
C20A C 0.616(5) 0.1793(7) 0.0646(11) 0.098(9) Uani 0.55(2) 1 d . . . A 2
H20A H 0.7704 0.1731 0.0443 0.118 Uiso 0.55(2) 1 calc R . . A 2
C21A C 0.581(7) 0.2362(9) 0.0860(11) 0.108(9) Uani 0.55(2) 1 d . . . A 2
H21A H 0.7135 0.2652 0.0839 0.129 Uiso 0.55(2) 1 calc R . . A 2
O2 O 0.7235(10) 0.0649(2) 0.0298(2) 0.0888(17) Uani 1 1 d . . . . .
O1 O 0.3159(11) 0.0349(2) 0.0591(2) 0.0856(17) Uani 1 1 d . . . . .
N1 N -0.8927(13) 0.4328(3) 0.4397(3) 0.0785(19) Uani 1 1 d . . . . .
N2 N -0.6802(13) 0.3906(3) 0.3724(3) 0.0814(19) Uani 1 1 d . . . . .
C14 C 0.3334(18) 0.4066(4) 0.1375(4) 0.095(3) Uani 1 1 d D . . . .
N5 N 0.1559(15) 0.4104(3) 0.1780(3) 0.093(2) Uani 1 1 d . . . . .
C19 C 0.4413(16) 0.1320(4) 0.0710(4) 0.075(2) Uani 1 1 d . . . . .
C2BA C 0.4971(18) 0.0726(3) 0.0518(3) 0.075(2) Uani 1 1 d . . . . .
C10 C 0.0368(17) 0.3622(4) 0.1960(4) 0.081(2) Uani 1 1 d . . . . .
C5 C -0.4719(18) 0.3306(4) 0.3040(4) 0.107(3) Uani 1 1 d . . . . .
H5 H -0.5663 0.2987 0.3167 0.129 Uiso 1 1 calc R . . . .
C4 C -0.5055(16) 0.3832(4) 0.3270(4) 0.081(2) Uani 1 1 d . . . . .
C8 C -0.1911(19) 0.4231(4) 0.2648(4) 0.107(3) Uani 1 1 d . . . . .
H8 H -0.0948 0.4550 0.2528 0.128 Uiso 1 1 calc R . . . .
C3 C -0.7202(17) 0.4388(4) 0.4015(4) 0.095(3) Uani 1 1 d . . . . .
H3 H -0.6315 0.4736 0.3948 0.114 Uiso 1 1 calc R . . . .
C16 C 0.3314(18) 0.2441(4) 0.1100(4) 0.088(3) Uani 1 1 d . . . . .
C6 C -0.2983(19) 0.3244(4) 0.2617(4) 0.117(3) Uani 1 1 d . . . . .
H6 H -0.2767 0.2878 0.2466 0.140 Uiso 1 1 calc R . . . .
C1 C -0.9811(19) 0.3780(4) 0.4341(4) 0.099(3) Uani 1 1 d . . . . .
H1 H -1.1134 0.3610 0.4552 0.119 Uiso 1 1 calc R . . . .
C12 C 0.2709(17) 0.3030(4) 0.1313(4) 0.086(3) Uani 1 1 d . . . . .
C9 C -0.371(2) 0.4290(4) 0.3072(4) 0.108(3) Uani 1 1 d . . . . .
H9 H -0.3993 0.4654 0.3222 0.130 Uiso 1 1 calc R . . . .
C11 C 0.0860(16) 0.3085(4) 0.1743(4) 0.088(3) Uani 1 1 d . . . . .
H11 H -0.0012 0.2759 0.1877 0.105 Uiso 1 1 calc R . . . .
C2 C -0.851(2) 0.3511(4) 0.3937(4) 0.107(3) Uani 1 1 d . . . . .
H2 H -0.8747 0.3128 0.3826 0.128 Uiso 1 1 calc R . . . .
C13 C 0.3942(17) 0.3538(4) 0.1144(4) 0.095(3) Uani 1 1 d . . . . .
H13 H 0.5202 0.3522 0.0870 0.114 Uiso 1 1 calc R . . . .
C22A C 0.475(4) 0.4609(7) 0.1231(11) 0.101(5) Uani 0.664(12) 1 d D U . B 1
C23A C 0.598(4) 0.4666(9) 0.0739(10) 0.123(6) Uani 0.664(12) 1 d . U . B 1
H23A H 0.5909 0.4366 0.0483 0.148 Uiso 0.664(12) 1 calc R . . B 1
C25A C 0.715(6) 0.5630(10) 0.0936(18) 0.166(6) Uani 0.664(12) 1 d . U . B 1
C27A C 0.459(4) 0.5084(7) 0.1568(9) 0.125(6) Uani 0.664(12) 1 d . U . B 1
H27A H 0.3640 0.5065 0.1889 0.149 Uiso 0.664(12) 1 calc R . . B 1
C24A C 0.734(5) 0.5186(11) 0.0629(12) 0.153(8) Uani 0.664(12) 1 d . U . B 1
H24A H 0.8406 0.5207 0.0323 0.184 Uiso 0.664(12) 1 calc R . . B 1
C26A C 0.584(5) 0.5581(9) 0.1421(11) 0.156(7) Uani 0.664(12) 1 d . U . B 1
H26A H 0.5816 0.5899 0.1656 0.187 Uiso 0.664(12) 1 calc R . . B 1
N4 N 0.924(9) 0.6934(12) 0.0162(18) 0.264(8) Uani 0.336(12) 1 d . U . B 2
C15 C 0.748(7) 0.6633(15) 0.0511(19) 0.227(10) Uani 0.336(12) 1 d G U . B 2
H15 H 0.5792 0.6765 0.0627 0.272 Uiso 0.336(12) 1 calc R . . B 2
N3 N 0.874(8) 0.6094(13) 0.0653(15) 0.192(5) Uani 0.336(12) 1 d G U . B 2
C28 C 1.129(7) 0.6063(13) 0.0392(19) 0.232(11) Uani 0.336(12) 1 d G U . B 2
H28 H 1.2532 0.5756 0.0416 0.279 Uiso 0.336(12) 1 calc R . . B 2
C29 C 1.159(7) 0.6582(16) 0.0088(18) 0.241(12) Uani 0.336(12) 1 d G U . B 2
H29 H 1.3076 0.6675 -0.0122 0.290 Uiso 0.336(12) 1 calc R . . B 2
C22 C 0.440(7) 0.4614(11) 0.1146(17) 0.111(10) Uani 0.336(12) 1 d D U . B 2
C23 C 0.692(7) 0.4586(12) 0.0900(16) 0.120(10) Uani 0.336(12) 1 d G U . B 2
H23 H 0.7673 0.4228 0.0816 0.144 Uiso 0.336(12) 1 calc R . . B 2
C24 C 0.832(6) 0.5092(16) 0.078(2) 0.155(10) Uani 0.336(12) 1 d G U . B 2
H24 H 1.0001 0.5073 0.0616 0.186 Uiso 0.336(12) 1 calc R . . B 2
C25 C 0.719(8) 0.5626(12) 0.091(2) 0.167(9) Uani 0.336(12) 1 d G U . B 2
C26 C 0.467(8) 0.5654(10) 0.1152(18) 0.155(10) Uani 0.336(12) 1 d G U . B 2
H26 H 0.3923 0.6011 0.1236 0.186 Uiso 0.336(12) 1 calc R . . B 2
C27 C 0.328(6) 0.5148(14) 0.1272(16) 0.138(10) Uani 0.336(12) 1 d G U . B 2
H27 H 0.1595 0.5166 0.1436 0.166 Uiso 0.336(12) 1 calc R . . B 2
C15A C 0.937(4) 0.6338(8) 0.0320(8) 0.224(8) Uani 0.664(12) 1 d . U . B 1
H15A H 0.9136 0.6137 -0.0011 0.268 Uiso 0.664(12) 1 calc R . . B 1
N4A N 1.086(4) 0.6864(8) 0.0405(10) 0.264(8) Uani 0.664(12) 1 d G U . B 1
C29A C 1.071(4) 0.7024(6) 0.0968(11) 0.243(11) Uani 0.664(12) 1 d G U . B 1
H29A H 1.1509 0.7351 0.1135 0.292 Uiso 0.664(12) 1 calc R . . B 1
C28A C 0.913(4) 0.6598(8) 0.1230(8) 0.251(9) Uani 0.664(12) 1 d G U . B 1
H28A H 0.8716 0.6597 0.1599 0.301 Uiso 0.664(12) 1 calc R . . B 1
N3A N 0.831(3) 0.6174(6) 0.0830(10) 0.192(5) Uani 0.664(12) 1 d G U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C7 C10 1.485(10) . ?
C7 C8 1.382(10) . ?
C7 C6 1.365(11) . ?
Mn1 O2 2.163(5) 1_455 ?
Mn1 O2 2.163(5) 3_655 ?
Mn1 O1 2.187(5) 3 ?
Mn1 O1 2.187(5) . ?
Mn1 N1 2.217(6) 2_445 ?
Mn1 N1 2.217(6) 4_665 ?
C20 C21 1.44(3) . ?
C20 C19 1.32(3) . ?
C21 C16 1.32(3) . ?
C17 C18 1.42(3) . ?
C17 C16 1.44(2) . ?
C18 C19 1.35(2) . ?
C18A C17A 1.38(2) . ?
C18A C19 1.47(2) . ?
C17A C16 1.32(2) . ?
C20A C21A 1.43(2) . ?
C20A C19 1.396(19) . ?
C21A C16 1.39(2) . ?
O2 Mn1 2.163(5) 1_655 ?
O2 C2BA 1.260(8) . ?
O1 C2BA 1.257(8) . ?
N1 Mn1 2.217(6) 2_455 ?
N1 C3 1.291(9) . ?
N1 C1 1.340(9) . ?
N2 C4 1.439(10) . ?
N2 C3 1.338(9) . ?
N2 C2 1.357(10) . ?
C14 N5 1.346(10) . ?
C14 C13 1.382(10) . ?
C14 C22A 1.483(14) . ?
C14 C22 1.487(18) . ?
N5 C10 1.338(9) . ?
C19 C2BA 1.481(10) . ?
C10 C11 1.375(10) . ?
C5 C4 1.352(10) . ?
C5 C6 1.371(11) . ?
C4 C9 1.345(11) . ?
C8 C9 1.394(11) . ?
C16 C12 1.492(10) . ?
C1 C2 1.347(11) . ?
C12 C11 1.420(10) . ?
C12 C13 1.389(11) . ?
C22A C23A 1.37(2) . ?
C22A C27A 1.37(2) . ?
C23A C24A 1.40(2) . ?
C25A C24A 1.28(3) . ?
C25A C26A 1.37(3) . ?
C25A N3A 1.41(2) . ?
C27A C26A 1.36(2) . ?
N4 C15 1.4200 . ?
N4 C29 1.4200 . ?
C15 N3 1.4200 . ?
N3 C28 1.4200 . ?
N3 C25 1.47(4) . ?
C28 C29 1.4200 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C15A N4A 1.4200 . ?
C15A N3A 1.4200 . ?
N4A C29A 1.4200 . ?
C29A C28A 1.4200 . ?
C28A N3A 1.4200 . ?

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
C8 C7 C10 120.6(9) . . ?
C6 C7 C10 122.6(8) . . ?
C6 C7 C8 116.7(8) . . ?
O2 Mn1 O2 180.0(3) 3_655 1_455 ?
O2 Mn1 O1 87.0(2) 3_655 3 ?
O2 Mn1 O1 87.0(2) 1_455 . ?
O2 Mn1 O1 93.0(2) 3_655 . ?
O2 Mn1 O1 93.0(2) 1_455 3 ?
O2 Mn1 N1 95.2(2) 3_655 4_665 ?
O2 Mn1 N1 95.2(2) 1_455 2_445 ?
O2 Mn1 N1 84.8(2) 1_455 4_665 ?
O2 Mn1 N1 84.8(2) 3_655 2_445 ?
O1 Mn1 O1 180.0 3 . ?
O1 Mn1 N1 90.5(2) 3 4_665 ?
O1 Mn1 N1 89.5(2) . 4_665 ?
O1 Mn1 N1 89.5(2) 3 2_445 ?
O1 Mn1 N1 90.5(2) . 2_445 ?
N1 Mn1 N1 180.0(3) 4_665 2_445 ?
C19 C20 C21 121(2) . . ?
C16 C21 C20 122(2) . . ?
C18 C17 C16 113.9(17) . . ?
C19 C18 C17 124.3(16) . . ?
C17A C18A C19 118.7(16) . . ?
C16 C17A C18A 122.7(15) . . ?
C19 C20A C21A 126.5(14) . . ?
C16 C21A C20A 113.4(17) . . ?
C2BA O2 Mn1 144.3(5) . 1_655 ?
C2BA O1 Mn1 129.0(5) . . ?
C3 N1 Mn1 125.8(6) . 2_455 ?
C3 N1 C1 104.2(7) . . ?
C1 N1 Mn1 130.0(5) . 2_455 ?
C3 N2 C4 127.8(7) . . ?
C3 N2 C2 104.4(7) . . ?
C2 N2 C4 127.8(7) . . ?
N5 C14 C13 120.9(9) . . ?
N5 C14 C22A 116.3(11) . . ?
N5 C14 C22 118.0(17) . . ?
C13 C14 C22A 122.6(11) . . ?
C13 C14 C22 120.8(17) . . ?
C10 N5 C14 119.4(7) . . ?
C20 C19 C18 115.9(15) . . ?
C20 C19 C2BA 122.8(13) . . ?
C18 C19 C2BA 120.6(10) . . ?
C18A C19 C2BA 122.2(11) . . ?
C20A C19 C18A 111.7(13) . . ?
C20A C19 C2BA 124.5(9) . . ?
O2 C2BA C19 116.5(7) . . ?
O1 C2BA O2 126.4(7) . . ?
O1 C2BA C19 117.1(7) . . ?
N5 C10 C7 116.5(7) . . ?
N5 C10 C11 122.6(8) . . ?
C11 C10 C7 120.9(8) . . ?
C4 C5 C6 119.8(9) . . ?
C5 C4 N2 120.9(8) . . ?
C9 C4 N2 119.9(7) . . ?
C9 C4 C5 119.1(8) . . ?
C7 C8 C9 119.8(9) . . ?
N1 C3 N2 114.1(8) . . ?
C21 C16 C17 118.1(15) . . ?
C21 C16 C12 122.6(13) . . ?
C17 C16 C12 119.0(11) . . ?
C17A C16 C21A 123.2(14) . . ?
C17A C16 C12 119.1(10) . . ?
C21A C16 C12 117.4(11) . . ?
C7 C6 C5 122.9(8) . . ?
N1 C1 C2 110.5(8) . . ?
C11 C12 C16 118.7(8) . . ?
C13 C12 C16 124.9(8) . . ?
C13 C12 C11 116.3(7) . . ?
C4 C9 C8 121.5(8) . . ?
C10 C11 C12 119.5(8) . . ?
C1 C2 N2 106.7(8) . . ?
C14 C13 C12 121.4(8) . . ?
C23A C22A C14 121.2(18) . . ?
C23A C22A C27A 119.0(15) . . ?
C27A C22A C14 119.4(16) . . ?
C22A C23A C24A 118.7(18) . . ?
C24A C25A C26A 119(2) . . ?
C24A C25A N3A 125(3) . . ?
C26A C25A N3A 116(3) . . ?
C26A C27A C22A 118.5(18) . . ?
C25A C24A C23A 122(2) . . ?
C27A C26A C25A 122(2) . . ?
C29 N4 C15 108.0 . . ?
N4 C15 N3 108.0 . . ?
C15 N3 C28 108.0 . . ?
C15 N3 C25 122(3) . . ?
C28 N3 C25 129(3) . . ?
C29 C28 N3 108.0 . . ?
C28 C29 N4 108.0 . . ?
C23 C22 C14 117(2) . . ?
C23 C22 C27 120.0 . . ?
C27 C22 C14 122(2) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 N3 110(3) . . ?
C24 C25 C26 120.0 . . ?
C26 C25 N3 129(3) . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.0 . . ?
N4A C15A N3A 108.0 . . ?
C15A N4A C29A 108.0 . . ?
C28A C29A N4A 108.0 . . ?
N3A C28A C29A 108.0 . . ?
C25A N3A C15A 125(2) . . ?
C25A N3A C28A 126(2) . . ?
C28A N3A C15A 108.0 . . ?

_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_181025c
_database_code_depnum_ccdc_archive 'CCDC 1903179'
loop_
_audit_author_name
_audit_author_address
Wang 'North university of china'
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 Ag N5 O2'
_chemical_formula_sum            'C30 H20 Ag N5 O2'
_chemical_formula_weight         590.38
_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'
Ag Ag -0.8971 1.1015 '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                   10.9021(9)
_cell_length_b                   9.9350(8)
_cell_length_c                   23.750(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.146(4)
_cell_angle_gamma                90
_cell_volume                     2365.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.107
_cell_measurement_theta_min      2.886
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10933
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.772
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                2551
_reflns_number_total             4140
_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 v6.02A (Bruker, 2001)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      0.865
_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)+(0.0247P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0817
_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:
 C8(H8), C23(H23), C16(H16), C2(H2), C6(H6), C3(H3), C11(H11), C26(H26),
 C13(H13), C5(H5), C21(H21), C28(H28), C25(H25), C29(H29), C20(H20), C17(H17),
 C1(H1), C22(H22), C19(H19), C9(H9)
;
_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
Ag1 Ag 0.57663(4) 1.14052(3) 0.04195(2) 0.04863(14) Uani 1 1 d . . . . .
N3 N 0.8563(3) 0.1707(3) 0.17511(15) 0.0342(9) Uani 1 1 d . . . . .
C8 C 0.7296(4) 0.4256(4) 0.1321(2) 0.0369(11) Uani 1 1 d . . . . .
H8 H 0.745896 0.371071 0.103967 0.044 Uiso 1 1 calc R . . . .
C18 C 1.0921(4) -0.1396(4) 0.08488(18) 0.0325(10) Uani 1 1 d . . . . .
C27 C 0.7142(4) -0.1629(4) 0.4069(2) 0.0329(10) Uani 1 1 d . . . . .
N4 N 1.1645(3) -0.1999(3) 0.05256(15) 0.0339(9) Uani 1 1 d . . . . .
C4 C 0.6618(4) 0.6367(4) 0.1575(2) 0.0343(10) Uani 1 1 d . . . . .
O1 O 0.5772(3) -0.1923(3) 0.46190(14) 0.0519(9) Uani 1 1 d . . . . .
C23 C 1.2235(4) -0.1346(4) 0.01993(18) 0.0374(11) Uani 1 1 d . . . . .
H23 H 1.214521 -0.042799 0.011569 0.045 Uiso 1 1 calc R . . . .
O2 O 0.7594(3) -0.3176(3) 0.48828(15) 0.0568(9) Uani 1 1 d . . . . .
C7 C 0.7531(4) 0.3749(4) 0.19001(19) 0.0320(10) Uani 1 1 d . . . . .
C16 C 0.9663(4) -0.1628(4) 0.14727(19) 0.0368(11) Uani 1 1 d . . . . .
H16 H 0.927074 -0.217914 0.167161 0.044 Uiso 1 1 calc R . . . .
C2 C 0.5236(4) 0.8357(4) 0.1620(2) 0.0420(12) Uani 1 1 d . . . . .
H2 H 0.491557 0.803970 0.190458 0.050 Uiso 1 1 calc R . . . .
N2 N 0.6070(3) 0.7683(3) 0.14018(15) 0.0343(9) Uani 1 1 d . . . . .
N1 N 0.5632(3) 0.9671(3) 0.09538(16) 0.0377(9) Uani 1 1 d . . . . .
C24 C 0.7704(4) -0.0366(4) 0.31403(19) 0.0338(11) Uani 1 1 d . . . . .
N5 N 1.2942(3) -0.2153(4) 0.00160(16) 0.0409(9) Uani 1 1 d . . . . .
C6 C 0.7346(4) 0.4627(4) 0.23229(19) 0.0360(11) Uani 1 1 d . . . . .
H6 H 0.751908 0.432842 0.271799 0.043 Uiso 1 1 calc R . . . .
C3 C 0.6266(4) 0.8527(4) 0.09970(19) 0.0371(11) Uani 1 1 d . . . . .
H3 H 0.678454 0.832222 0.077733 0.044 Uiso 1 1 calc R . . . .
C30 C 0.6826(5) -0.2305(4) 0.4574(2) 0.0390(12) Uani 1 1 d . . . . .
C11 C 0.7578(4) 0.1641(4) 0.24914(19) 0.0345(11) Uani 1 1 d . . . . .
H11 H 0.707249 0.207464 0.267383 0.041 Uiso 1 1 calc R . . . .
C26 C 0.8424(4) -0.1635(4) 0.4080(2) 0.0370(11) Uani 1 1 d . . . . .
H26 H 0.910821 -0.205215 0.440162 0.044 Uiso 1 1 calc R . . . .
C13 C 0.8713(4) -0.0272(4) 0.23498(19) 0.0355(11) Uani 1 1 d . . . . .
H13 H 0.904280 -0.114019 0.245394 0.043 Uiso 1 1 calc R . . . .
C15 C 0.9600(4) -0.0237(4) 0.15220(18) 0.0307(10) Uani 1 1 d . . . . .
C14 C 0.8928(4) 0.0417(4) 0.18896(19) 0.0316(10) Uani 1 1 d . . . . .
C12 C 0.8001(4) 0.0337(4) 0.26565(19) 0.0332(10) Uani 1 1 d . . . . .
C5 C 0.6911(4) 0.5927(4) 0.2159(2) 0.0363(11) Uani 1 1 d . . . . .
H5 H 0.681583 0.650746 0.244610 0.044 Uiso 1 1 calc R . . . .
C21 C 1.2020(5) -0.3318(4) 0.0542(2) 0.0561(14) Uani 1 1 d . . . . .
H21 H 1.177484 -0.402351 0.073367 0.067 Uiso 1 1 calc R . . . .
C10 C 0.7902(4) 0.2314(4) 0.20544(19) 0.0316(10) Uani 1 1 d . . . . .
C28 C 0.6160(4) -0.0971(4) 0.3595(2) 0.0413(12) Uani 1 1 d . . . . .
H28 H 0.529893 -0.093889 0.358518 0.050 Uiso 1 1 calc R . . . .
C25 C 0.8701(4) -0.1026(4) 0.3616(2) 0.0378(11) Uani 1 1 d . . . . .
H25 H 0.956106 -0.106195 0.362487 0.045 Uiso 1 1 calc R . . . .
C29 C 0.6425(4) -0.0357(4) 0.31352(19) 0.0390(11) Uani 1 1 d . . . . .
H29 H 0.573945 0.006826 0.281695 0.047 Uiso 1 1 calc R . . . .
C20 C 1.0179(4) 0.0531(4) 0.1215(2) 0.0427(12) Uani 1 1 d . . . . .
H20 H 1.011814 0.146265 0.122984 0.051 Uiso 1 1 calc R . . . .
C17 C 1.0299(4) -0.2197(4) 0.11330(19) 0.0366(11) Uani 1 1 d . . . . .
H17 H 1.031056 -0.312811 0.109434 0.044 Uiso 1 1 calc R . . . .
C1 C 0.4979(4) 0.9556(4) 0.1340(2) 0.0448(12) Uani 1 1 d . . . . .
H1 H 0.443610 1.021580 0.139902 0.054 Uiso 1 1 calc R . . . .
C22 C 1.2809(5) -0.3401(4) 0.0230(2) 0.0522(13) Uani 1 1 d . . . . .
H22 H 1.320436 -0.418541 0.016801 0.063 Uiso 1 1 calc R . . . .
C19 C 1.0848(4) -0.0021(4) 0.0883(2) 0.0450(12) Uani 1 1 d . . . . .
H19 H 1.124340 0.053091 0.068577 0.054 Uiso 1 1 calc R . . . .
C9 C 0.6827(4) 0.5550(4) 0.1153(2) 0.0383(11) Uani 1 1 d . . . . .
H9 H 0.665505 0.586367 0.076067 0.046 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
Ag1 O1 2.337(3) 2_665 ?
Ag1 N1 2.179(3) . ?
Ag1 N5 2.179(3) 3_765 ?
N3 C14 1.343(5) . ?
N3 C10 1.345(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.390(5) . ?
C8 C9 1.384(5) . ?
C18 N4 1.431(4) . ?
C18 C17 1.381(5) . ?
C18 C19 1.373(5) . ?
C27 C30 1.526(6) . ?
C27 C26 1.389(5) . ?
C27 C28 1.377(6) . ?
N4 C23 1.352(4) . ?
N4 C21 1.369(5) . ?
C4 N2 1.429(5) . ?
C4 C5 1.367(5) . ?
C4 C9 1.375(5) . ?
O1 C30 1.254(5) . ?
C23 H23 0.9300 . ?
C23 N5 1.301(5) . ?
O2 C30 1.227(5) . ?
C7 C6 1.403(5) . ?
C7 C10 1.488(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.391(5) . ?
C16 C17 1.375(5) . ?
C2 H2 0.9300 . ?
C2 N2 1.383(5) . ?
C2 C1 1.339(5) . ?
N2 C3 1.355(5) . ?
N1 C3 1.313(5) . ?
N1 C1 1.369(5) . ?
C24 C12 1.485(5) . ?
C24 C25 1.387(5) . ?
C24 C29 1.389(5) . ?
N5 C22 1.369(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(5) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.379(5) . ?
C11 C10 1.392(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.389(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(5) . ?
C13 C12 1.394(5) . ?
C15 C14 1.492(5) . ?
C15 C20 1.369(5) . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.340(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(5) . ?
C25 H25 0.9300 . ?
C29 H29 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.380(5) . ?
C17 H17 0.9300 . ?
C1 H1 0.9300 . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C9 H9 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
N1 Ag1 O1 111.95(11) . 2_665 ?
N1 Ag1 N5 138.58(13) . 3_765 ?
N5 Ag1 O1 109.06(12) 3_765 2_665 ?
C14 N3 C10 117.8(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C9 C8 C7 121.6(4) . . ?
C17 C18 N4 120.1(4) . . ?
C19 C18 N4 120.3(3) . . ?
C19 C18 C17 119.6(4) . . ?
C26 C27 C30 121.4(4) . . ?
C28 C27 C30 120.6(4) . . ?
C28 C27 C26 118.0(4) . . ?
C23 N4 C18 126.4(3) . . ?
C23 N4 C21 105.8(3) . . ?
C21 N4 C18 127.4(3) . . ?
C5 C4 N2 119.2(4) . . ?
C5 C4 C9 120.7(4) . . ?
C9 C4 N2 120.1(4) . . ?
C30 O1 Ag1 116.7(3) . 2_635 ?
N4 C23 H23 124.0 . . ?
N5 C23 N4 111.9(4) . . ?
N5 C23 H23 124.0 . . ?
C8 C7 C6 117.4(4) . . ?
C8 C7 C10 121.1(4) . . ?
C6 C7 C10 121.4(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.7(4) . . ?
N2 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C1 C2 N2 106.6(4) . . ?
C2 N2 C4 126.7(3) . . ?
C3 N2 C4 127.3(3) . . ?
C3 N2 C2 106.0(3) . . ?
C3 N1 Ag1 125.2(3) . . ?
C3 N1 C1 105.8(3) . . ?
C1 N1 Ag1 128.8(3) . . ?
C25 C24 C12 120.9(4) . . ?
C25 C24 C29 118.2(4) . . ?
C29 C24 C12 120.9(4) . . ?
C23 N5 Ag1 121.8(3) . 3_765 ?
C23 N5 C22 105.7(3) . . ?
C22 N5 Ag1 131.9(3) . 3_765 ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.7 . . ?
N2 C3 H3 124.3 . . ?
N1 C3 N2 111.5(4) . . ?
N1 C3 H3 124.3 . . ?
O1 C30 C27 115.5(4) . . ?
O2 C30 C27 117.9(4) . . ?
O2 C30 O1 126.5(4) . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C16 C15 C14 122.3(3) . . ?
C20 C15 C16 117.4(4) . . ?
C20 C15 C14 120.3(4) . . ?
N3 C14 C13 122.6(4) . . ?
N3 C14 C15 116.0(3) . . ?
C13 C14 C15 121.4(4) . . ?
C11 C12 C24 120.8(4) . . ?
C11 C12 C13 116.8(4) . . ?
C13 C12 C24 122.4(4) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N4 C21 H21 126.5 . . ?
C22 C21 N4 107.0(4) . . ?
C22 C21 H21 126.5 . . ?
N3 C10 C7 116.7(3) . . ?
N3 C10 C11 122.0(4) . . ?
C11 C10 C7 121.3(4) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.9(4) . . ?
C28 C29 H29 119.6 . . ?
C15 C20 H20 118.6 . . ?
C15 C20 C19 122.7(4) . . ?
C19 C20 H20 118.6 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C2 C1 N1 110.1(4) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
N5 C22 H22 125.2 . . ?
C21 C22 N5 109.6(4) . . ?
C21 C22 H22 125.2 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C8 C9 H9 120.4 . . ?
C4 C9 C8 119.2(4) . . ?
C4 C9 H9 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
