# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
# 
#######################################################################

data_w538
_audit_block_doi                 10.5517/ccdc.csd.cc23j9cb
_database_code_depnum_ccdc_archive 'CCDC 1952081'
loop_
_audit_author_name
_audit_author_address
'Changsheng Wang'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-09-07 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H20 N6 O8 Zn'
_chemical_formula_weight         693.92

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6385(2)
_cell_length_b                   12.8687(3)
_cell_length_c                   13.4092(3)
_cell_angle_alpha                71.8180(10)
_cell_angle_beta                 75.2240(10)
_cell_angle_gamma                74.5430(10)
_cell_volume                     1495.94(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7393
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      28.28

_exptl_crystal_description       strip
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8357
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33100
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         28.28
_reflns_number_total             7393
_reflns_number_gt                6460
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.7857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7393
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.90064(2) 0.578418(15) 0.683541(15) 0.02379(7) Uani 1 1 d . . .
C1 C 0.7633(2) 0.46012(15) 0.90702(14) 0.0322(4) Uani 1 1 d . . .
C2 C 0.8050(2) 0.54558(16) 1.00880(15) 0.0337(4) Uani 1 1 d . . .
C3 C 0.6852(2) 0.38069(14) 1.10279(14) 0.0287(4) Uani 1 1 d . . .
C4 C 0.7459(2) 0.34401(16) 1.19347(15) 0.0341(4) Uani 1 1 d . . .
H4A H 0.8262 0.3697 1.1958 0.041 Uiso 1 1 calc R . .
C5 C 0.6848(2) 0.26818(16) 1.28094(15) 0.0358(4) Uani 1 1 d . . .
H5A H 0.7249 0.2431 1.3425 0.043 Uiso 1 1 calc R . .
C6 C 0.5657(2) 0.22894(14) 1.27883(15) 0.0310(4) Uani 1 1 d . . .
C7 C 0.5064(2) 0.26784(17) 1.18686(17) 0.0403(5) Uani 1 1 d . . .
H7A H 0.4259 0.2424 1.1845 0.048 Uiso 1 1 calc R . .
C8 C 0.5653(2) 0.34414(17) 1.09840(17) 0.0391(5) Uani 1 1 d . . .
H8A H 0.5246 0.3703 1.0371 0.047 Uiso 1 1 calc R . .
C9 C 0.5013(2) 0.14302(15) 1.37290(16) 0.0383(5) Uani 1 1 d . . .
H9A H 0.3963 0.1567 1.3770 0.046 Uiso 1 1 calc R . .
H9B H 0.5181 0.1504 1.4385 0.046 Uiso 1 1 calc R . .
C10 C 0.5696(2) 0.02525(14) 1.36231(14) 0.0307(4) Uani 1 1 d . . .
C11 C 0.7124(2) -0.02278(16) 1.37604(17) 0.0363(4) Uani 1 1 d . . .
H11A H 0.7656 0.0173 1.3937 0.044 Uiso 1 1 calc R . .
C12 C 0.7779(2) -0.12891(15) 1.36410(16) 0.0337(4) Uani 1 1 d . . .
H12A H 0.8743 -0.1594 1.3730 0.040 Uiso 1 1 calc R . .
C13 C 0.6986(2) -0.18935(14) 1.33881(14) 0.0271(3) Uani 1 1 d . . .
C14 C 0.5552(2) -0.14405(17) 1.32657(18) 0.0375(4) Uani 1 1 d . . .
H14A H 0.5010 -0.1848 1.3108 0.045 Uiso 1 1 calc R . .
C15 C 0.4928(2) -0.03702(17) 1.33800(18) 0.0397(5) Uani 1 1 d . . .
H15A H 0.3965 -0.0065 1.3290 0.048 Uiso 1 1 calc R . .
C16 C 0.8930(2) -0.36394(14) 1.35413(14) 0.0279(4) Uani 1 1 d . . .
C17 C 0.7218(2) -0.35751(18) 1.27392(18) 0.0400(5) Uani 1 1 d . . .
C18 C 0.7116(2) 0.48874(16) 0.62436(14) 0.0287(4) Uani 1 1 d . . .
C19 C 0.60241(19) 0.49407(15) 0.55973(14) 0.0274(3) Uani 1 1 d . . .
C20 C 0.5933(2) 0.39901(16) 0.53521(16) 0.0322(4) Uani 1 1 d . . .
H20 H 0.6560 0.3314 0.5581 0.039 Uiso 1 1 calc R . .
C21 C 0.5098(2) 0.59471(16) 0.52367(16) 0.0325(4) Uani 1 1 d . . .
H21 H 0.5166 0.6586 0.5390 0.039 Uiso 1 1 calc R . .
C22 C 0.9883(2) 0.76515(14) 0.56982(15) 0.0287(4) Uani 1 1 d . . .
C23 C 0.99835(19) 0.88643(13) 0.53476(14) 0.0255(3) Uani 1 1 d . . .
C24 C 0.9278(2) 0.95561(15) 0.60209(14) 0.0296(4) Uani 1 1 d . . .
H24A H 0.8798 0.9258 0.6707 0.036 Uiso 1 1 calc R . .
C25 C 0.9291(2) 1.06912(15) 0.56713(15) 0.0302(4) Uani 1 1 d . . .
H25 H 0.8812 1.1153 0.6121 0.036 Uiso 1 1 calc R . .
C26 C 0.9523(3) 0.79722(18) 0.97762(18) 0.0425(5) Uani 1 1 d . . .
C27 C 0.9784(3) 0.90286(17) 0.98694(17) 0.0393(4) Uani 1 1 d . . .
C28 C 1.0039(4) 0.9909(2) 0.89921(19) 0.0587(7) Uani 1 1 d . . .
H28 H 1.0077 0.9852 0.8311 0.070 Uiso 1 1 calc R . .
C29 C 0.9761(4) 0.9120(2) 1.0872(2) 0.0601(7) Uani 1 1 d . . .
H29 H 0.9608 0.8522 1.1465 0.072 Uiso 1 1 calc R . .
C30 C 1.5804(3) 0.20999(19) 0.87304(18) 0.0417(5) Uani 1 1 d . . .
C31 C 1.5421(2) 0.09969(18) 0.93841(18) 0.0402(5) Uani 1 1 d . . .
C32 C 1.6184(3) -0.0008(2) 0.9158(2) 0.0493(5) Uani 1 1 d . . .
H32 H 1.6975 -0.0017 0.8591 0.059 Uiso 1 1 calc R . .
C33 C 1.4237(3) 0.0996(2) 1.0221(2) 0.0502(6) Uani 1 1 d . . .
H33 H 1.3716 0.1668 1.0370 0.060 Uiso 1 1 calc R . .
N1 N 0.82585(18) 0.54299(12) 0.84537(12) 0.0290(3) Uani 1 1 d . . .
N2 N 0.85238(19) 0.59780(13) 0.91024(12) 0.0324(3) Uani 1 1 d . . .
N3 N 0.74767(18) 0.45880(12) 1.01066(12) 0.0291(3) Uani 1 1 d . . .
N4 N 0.92174(17) -0.45546(12) 1.32289(12) 0.0279(3) Uani 1 1 d . . .
N5 N 0.81274(19) -0.45221(15) 1.27169(15) 0.0386(4) Uani 1 1 d . . .
N6 N 0.76674(17) -0.29843(12) 1.32426(12) 0.0275(3) Uani 1 1 d . . .
O1 O 0.75482(16) 0.40115(12) 0.69066(11) 0.0389(3) Uani 1 1 d . . .
O2 O 0.75484(16) 0.57943(11) 0.60621(11) 0.0358(3) Uani 1 1 d . . .
O3 O 1.03782(17) 0.70670(11) 0.50611(12) 0.0401(3) Uani 1 1 d . . .
O4 O 0.92360(18) 0.72958(11) 0.66567(11) 0.0405(3) Uani 1 1 d . . .
O5 O 0.93217(19) 0.80338(12) 0.88176(12) 0.0447(4) Uani 1 1 d . . .
H5 H 0.9178 0.7435 0.8815 0.067 Uiso 1 1 calc R . .
O6 O 0.9479(3) 0.71491(15) 1.05109(16) 0.0710(6) Uani 1 1 d . . .
O7 O 1.5122(2) 0.29742(14) 0.89127(15) 0.0601(5) Uani 1 1 d . . .
O8 O 1.6909(2) 0.20331(14) 0.79183(15) 0.0542(4) Uani 1 1 d . . .
H8 H 1.7069 0.2659 0.7602 0.081 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
Zn1 O2 1.9430(13) . ?
Zn1 O4 1.9499(13) . ?
Zn1 N4 2.0020(15) 2_757 ?
Zn1 N1 2.0484(15) . ?
C1 N1 1.312(2) . ?
C1 N3 1.354(2) . ?
C2 N2 1.307(2) . ?
C2 N3 1.363(2) . ?
C3 C4 1.378(3) . ?
C3 C8 1.380(3) . ?
C3 N3 1.438(2) . ?
C4 C5 1.383(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.382(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(3) . ?
C6 C9 1.515(2) . ?
C7 C8 1.386(3) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.518(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.378(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.385(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.380(3) . ?
C13 N6 1.433(2) . ?
C14 C15 1.388(3) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N4 1.309(2) . ?
C16 N6 1.358(2) . ?
C17 N5 1.302(3) . ?
C17 N6 1.366(2) . ?
C18 O1 1.244(2) . ?
C18 O2 1.275(2) . ?
C18 C19 1.501(2) . ?
C19 C21 1.386(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.391(3) 2_666 ?
C20 H20 0.9300 . ?
C21 C20 1.391(3) 2_666 ?
C21 H21 0.9300 . ?
C22 O3 1.235(2) . ?
C22 O4 1.276(2) . ?
C22 C23 1.505(2) . ?
C23 C25 1.386(3) 2_776 ?
C23 C24 1.391(3) . ?
C24 C25 1.390(2) . ?
C24 H24A 0.9300 . ?
C25 C23 1.386(3) 2_776 ?
C25 H25 0.9300 . ?
C26 O6 1.202(3) . ?
C26 O5 1.324(3) . ?
C26 C27 1.494(3) . ?
C27 C28 1.377(3) . ?
C27 C29 1.379(3) . ?
C28 C29 1.386(3) 2_777 ?
C28 H28 0.9300 . ?
C29 C28 1.386(3) 2_777 ?
C29 H29 0.9300 . ?
C30 O7 1.206(3) . ?
C30 O8 1.321(3) . ?
C30 C31 1.503(3) . ?
C31 C33 1.381(3) . ?
C31 C32 1.389(3) . ?
C32 C33 1.385(3) 2_857 ?
C32 H32 0.9300 . ?
C33 C32 1.385(3) 2_857 ?
C33 H33 0.9300 . ?
N1 N2 1.383(2) . ?
N4 N5 1.380(2) . ?
N4 Zn1 2.0020(15) 2_757 ?
O5 H5 0.8200 . ?
O8 H8 0.8200 . ?

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
O2 Zn1 O4 111.17(6) . . ?
O2 Zn1 N4 115.08(6) . 2_757 ?
O4 Zn1 N4 119.59(7) . 2_757 ?
O2 Zn1 N1 112.22(6) . . ?
O4 Zn1 N1 96.46(6) . . ?
N4 Zn1 N1 99.82(6) 2_757 . ?
N1 C1 N3 109.44(16) . . ?
N2 C2 N3 110.22(16) . . ?
C4 C3 C8 121.38(17) . . ?
C4 C3 N3 119.58(17) . . ?
C8 C3 N3 119.04(17) . . ?
C3 C4 C5 118.66(19) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C6 C5 C4 121.45(18) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 118.63(17) . . ?
C5 C6 C9 121.79(18) . . ?
C7 C6 C9 119.56(19) . . ?
C6 C7 C8 120.95(19) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C3 C8 C7 118.93(18) . . ?
C3 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C6 C9 C10 111.19(15) . . ?
C6 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C6 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C15 C10 C11 117.74(17) . . ?
C15 C10 C9 121.52(18) . . ?
C11 C10 C9 120.73(19) . . ?
C10 C11 C12 121.64(19) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C13 119.43(18) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C14 C13 C12 120.01(17) . . ?
C14 C13 N6 120.27(17) . . ?
C12 C13 N6 119.71(16) . . ?
C13 C14 C15 119.29(19) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
C10 C15 C14 121.86(19) . . ?
C10 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
N4 C16 N6 109.01(16) . . ?
N5 C17 N6 111.29(17) . . ?
O1 C18 O2 123.52(17) . . ?
O1 C18 C19 121.27(16) . . ?
O2 C18 C19 115.21(16) . . ?
C21 C19 C20 119.46(16) . . ?
C21 C19 C18 119.83(16) . . ?
C20 C19 C18 120.71(17) . . ?
C21 C20 C19 119.88(17) 2_666 . ?
C21 C20 H20 120.1 2_666 . ?
C19 C20 H20 120.1 . . ?
C19 C21 C20 120.65(17) . 2_666 ?
C19 C21 H21 119.7 . . ?
C20 C21 H21 119.7 2_666 . ?
O3 C22 O4 123.61(16) . . ?
O3 C22 C23 120.07(17) . . ?
O4 C22 C23 116.29(16) . . ?
C25 C23 C24 119.78(15) 2_776 . ?
C25 C23 C22 119.94(16) 2_776 . ?
C24 C23 C22 120.18(16) . . ?
C25 C24 C23 120.20(16) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C23 C25 C24 120.02(17) 2_776 . ?
C23 C25 H25 120.0 2_776 . ?
C24 C25 H25 120.0 . . ?
O6 C26 O5 123.3(2) . . ?
O6 C26 C27 122.9(2) . . ?
O5 C26 C27 113.79(18) . . ?
C28 C27 C29 119.3(2) . . ?
C28 C27 C26 122.2(2) . . ?
C29 C27 C26 118.46(19) . . ?
C27 C28 C29 119.8(2) . 2_777 ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 2_777 . ?
C27 C29 C28 120.9(2) . 2_777 ?
C27 C29 H29 119.5 . . ?
C28 C29 H29 119.5 2_777 . ?
O7 C30 O8 123.0(2) . . ?
O7 C30 C31 122.5(2) . . ?
O8 C30 C31 114.4(2) . . ?
C33 C31 C32 119.3(2) . . ?
C33 C31 C30 118.2(2) . . ?
C32 C31 C30 122.5(2) . . ?
C33 C32 C31 119.8(2) 2_857 . ?
C33 C32 H32 120.1 2_857 . ?
C31 C32 H32 120.1 . . ?
C31 C33 C32 120.9(2) . 2_857 ?
C31 C33 H33 119.6 . . ?
C32 C33 H33 119.6 2_857 . ?
C1 N1 N2 107.99(15) . . ?
C1 N1 Zn1 128.34(13) . . ?
N2 N1 Zn1 123.19(11) . . ?
C2 N2 N1 106.74(15) . . ?
C1 N3 C2 105.62(15) . . ?
C1 N3 C3 126.74(15) . . ?
C2 N3 C3 127.64(15) . . ?
C16 N4 N5 109.09(15) . . ?
C16 N4 Zn1 132.46(13) . 2_757 ?
N5 N4 Zn1 117.66(11) . 2_757 ?
C17 N5 N4 105.69(15) . . ?
C16 N6 C17 104.92(15) . . ?
C16 N6 C13 127.46(15) . . ?
C17 N6 C13 127.58(16) . . ?
C18 O2 Zn1 117.81(12) . . ?
C22 O4 Zn1 107.84(12) . . ?
C26 O5 H5 109.5 . . ?
C30 O8 H8 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_420
_audit_block_doi                 10.5517/ccdc.csd.cc23j9dc
_database_code_depnum_ccdc_archive 'CCDC 1952082'
loop_
_audit_author_name
_audit_author_address
'Changsheng Wang'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-09-07 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H31 Ag2 Mo4 N13 O13'
_chemical_formula_sum            'C36 H31 Ag2 Mo4 N13 O13'
_chemical_formula_weight         1453.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.1943(9)
_cell_length_b                   23.8328(9)
_cell_length_c                   15.2210(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.567(2)
_cell_angle_gamma                90.00
_cell_volume                     8566.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9800
_cell_measurement_theta_min      5.645
_cell_measurement_theta_max      56.584

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5632
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_T_max  0.7022
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            66529
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         28.31
_reflns_number_total             10656
_reflns_number_gt                6546
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0843P)²+487.9363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10656
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2603
_refine_ls_wR_factor_gt          0.1978
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo4 Mo 0.70320(4) 0.78332(3) 0.90748(6) 0.0251(2) Uani 1 1 d . . .
Mo1 Mo 0.83533(4) 0.78609(4) 0.90945(6) 0.0287(2) Uani 1 1 d . . .
Mo3 Mo 0.70555(4) 0.64883(4) 0.90930(6) 0.0288(2) Uani 1 1 d . . .
Mo2 Mo 0.84214(4) 0.64938(4) 0.91763(7) 0.0353(2) Uani 1 1 d . . .
Ag2 Ag 0.42401(5) 0.51132(5) 0.78626(9) 0.0597(3) Uani 1 1 d . . .
Ag1 Ag 0.57539(5) 0.53057(5) 0.96913(10) 0.0623(4) Uani 1 1 d . . .
O1 O 0.7692(3) 0.7220(3) 0.9330(5) 0.0305(16) Uani 1 1 d . . .
O2 O 0.7706(3) 0.8313(3) 0.9355(5) 0.0303(16) Uani 1 1 d . . .
O3 O 0.6556(3) 0.8324(3) 0.9348(5) 0.0337(17) Uani 1 1 d . . .
O4 O 0.7751(3) 0.6094(3) 0.9346(6) 0.0384(19) Uani 1 1 d . . .
O5 O 0.6625(3) 0.7169(3) 0.9324(5) 0.0336(17) Uani 1 1 d . . .
O6 O 0.8804(3) 0.7210(3) 0.9342(6) 0.0380(18) Uani 1 1 d . . .
O7 O 0.6904(3) 0.7834(3) 0.7940(5) 0.0353(17) Uani 1 1 d . . .
O8 O 0.8164(4) 0.7851(3) 0.7950(5) 0.0393(18) Uani 1 1 d . . .
O9 O 0.8862(4) 0.8374(4) 0.9319(6) 0.043(2) Uani 1 1 d . . .
O10 O 0.6923(4) 0.6529(4) 0.7958(6) 0.042(2) Uani 1 1 d . . .
O11 O 0.6604(3) 0.5977(4) 0.9303(6) 0.043(2) Uani 1 1 d . . .
O12 O 0.8266(4) 0.6480(4) 0.8033(6) 0.046(2) Uani 1 1 d . . .
O13 O 0.8955(4) 0.6026(4) 0.9494(8) 0.057(3) Uani 1 1 d . . .
N1 N 0.0233(4) 0.1443(5) 0.3819(8) 0.044(3) Uani 1 1 d . . .
N2 N 0.2353(5) 0.9974(4) 0.6622(7) 0.042(2) Uani 1 1 d . . .
N3 N 0.4816(4) 0.6797(5) 0.8574(7) 0.043(2) Uani 1 1 d . . .
N4 N 0.2772(5) 0.4275(4) 0.6172(8) 0.046(3) Uani 1 1 d . . .
N5 N 0.4648(5) 0.5907(5) 0.8367(9) 0.052(3) Uani 1 1 d . . .
N6 N 0.1512(5) 0.9962(5) 0.5744(9) 0.051(3) Uani 1 1 d . . .
N7 N 0.5193(4) 0.5957(5) 0.8889(8) 0.046(3) Uani 1 1 d . . .
N8 N -0.0179(5) 0.0616(5) 0.3663(8) 0.050(3) Uani 1 1 d . . .
N9 N 0.3536(5) 0.4660(5) 0.6985(8) 0.052(3) Uani 1 1 d . . .
N10 N 0.0375(4) 0.0553(5) 0.4119(9) 0.055(3) Uani 1 1 d . . .
C1 C 0.0346(5) 0.2030(5) 0.3722(9) 0.041(3) Uani 1 1 d . . .
C2 C 0.3186(6) 0.9365(5) 0.6741(9) 0.041(3) Uani 1 1 d . . .
H2 H 0.3023 0.9209 0.6185 0.049 Uiso 1 1 calc R . .
C3 C 0.5217(5) 0.7747(6) 0.8718(9) 0.045(3) Uani 1 1 d . . .
H3 H 0.5582 0.7601 0.8811 0.054 Uiso 1 1 calc R . .
C4 C 0.1967(6) 0.9658(5) 0.6096(9) 0.043(3) Uani 1 1 d . . .
H4 H 0.2009 0.9278 0.5988 0.052 Uiso 1 1 calc R . .
C5 C 0.5122(6) 0.8319(5) 0.8711(9) 0.047(3) Uani 1 1 d . . .
H5 H 0.5435 0.8556 0.8804 0.057 Uiso 1 1 calc R . .
N11 N 0.3505(6) 0.4113(5) 0.7280(10) 0.070(4) Uani 1 1 d . . .
C6 C 0.4420(5) 0.6413(6) 0.8180(10) 0.048(3) Uani 1 1 d . . .
H6 H 0.4059 0.6490 0.7845 0.057 Uiso 1 1 calc R . .
C7 C 0.0140(6) 0.2994(6) 0.3988(10) 0.054(4) Uani 1 1 d . . .
H7 H -0.0069 0.3262 0.4218 0.065 Uiso 1 1 calc R . .
C8 C 0.0754(6) 0.2190(6) 0.3281(9) 0.050(3) Uani 1 1 d . . .
H8 H 0.0961 0.1919 0.3053 0.060 Uiso 1 1 calc R . .
C9 C -0.0254(5) 0.1139(6) 0.3490(9) 0.047(3) Uani 1 1 d . . .
H9 H -0.0593 0.1294 0.3182 0.057 Uiso 1 1 calc R . .
C10 C 0.2910(6) 0.9795(5) 0.7107(9) 0.043(3) Uani 1 1 d . . .
C11 C 0.0566(6) 0.3156(6) 0.3549(10) 0.050(3) Uani 1 1 d . . .
C12 C 0.5277(5) 0.6507(6) 0.8986(10) 0.051(3) Uani 1 1 d . . .
H12 H 0.5611 0.6671 0.9299 0.061 Uiso 1 1 calc R . .
C13 C 0.2260(6) 0.4171(6) 0.5526(10) 0.046(3) Uani 1 1 d . . .
C14 C 0.0034(5) 0.2413(5) 0.4076(10) 0.044(3) Uani 1 1 d . . .
H14 H -0.0245 0.2295 0.4369 0.053 Uiso 1 1 calc R . .
C15 C 0.4747(5) 0.7397(6) 0.8579(9) 0.044(3) Uani 1 1 d . . .
C16 C 0.3095(6) 0.4745(6) 0.6340(10) 0.048(3) Uani 1 1 d . . .
H16 H 0.3011 0.5083 0.6035 0.057 Uiso 1 1 calc R . .
C17 C 0.4590(6) 0.8562(6) 0.8575(10) 0.053(4) Uani 1 1 d . . .
C18 C 0.0866(6) 0.2755(7) 0.3170(11) 0.059(4) Uani 1 1 d . . .
H18 H 0.1135 0.2864 0.2849 0.070 Uiso 1 1 calc R . .
N12 N 0.1619(7) 1.0505(5) 0.6087(11) 0.071(4) Uani 1 1 d . . .
C19 C 0.1485(7) 0.4452(6) 0.4357(10) 0.055(4) Uani 1 1 d . . .
H19 H 0.1293 0.4739 0.4003 0.066 Uiso 1 1 calc R . .
C20 C 0.3961(6) 0.9413(5) 0.8043(10) 0.048(3) Uani 1 1 d . . .
C21 C 0.4211(6) 0.7619(6) 0.8470(12) 0.059(4) Uani 1 1 d . . .
H21 H 0.3900 0.7381 0.8400 0.071 Uiso 1 1 calc R . .
C22 C 0.3699(6) 0.9856(6) 0.8359(11) 0.055(4) Uani 1 1 d . . .
H22 H 0.3877 1.0029 0.8894 0.065 Uiso 1 1 calc R . .
C23 C 0.1274(6) 0.3907(6) 0.4268(10) 0.053(4) Uani 1 1 d . . .
C24 C 0.1984(7) 0.4564(6) 0.4978(11) 0.063(4) Uani 1 1 d . . .
H24 H 0.2131 0.4926 0.5014 0.075 Uiso 1 1 calc R . .
C25 C 0.3054(7) 0.3896(6) 0.6782(11) 0.065(5) Uani 1 1 d . . .
H25 H 0.2937 0.3528 0.6832 0.078 Uiso 1 1 calc R . .
C26 C 0.0743(6) 0.3777(6) 0.3552(12) 0.065(5) Uani 1 1 d . . .
H26A H 0.0810 0.3873 0.2965 0.077 Uiso 1 1 calc R . .
H26B H 0.0434 0.4009 0.3656 0.077 Uiso 1 1 calc R . .
C27 C 0.0604(6) 0.1045(6) 0.4258(12) 0.058(4) Uani 1 1 d . . .
H27 H 0.0964 0.1119 0.4602 0.070 Uiso 1 1 calc R . .
C28 C 0.3708(7) 0.9178(6) 0.7225(10) 0.056(4) Uani 1 1 d . . .
H28 H 0.3891 0.8889 0.6993 0.067 Uiso 1 1 calc R . .
C29 C 0.2122(7) 1.0512(6) 0.6582(13) 0.067(5) Uani 1 1 d . . .
H29 H 0.2304 1.0827 0.6869 0.081 Uiso 1 1 calc R . .
C30 C 0.3180(7) 1.0051(6) 0.7905(10) 0.054(4) Uani 1 1 d . . .
H30 H 0.3011 1.0352 0.8132 0.065 Uiso 1 1 calc R . .
C31 C 0.4131(6) 0.8199(6) 0.8462(13) 0.065(5) Uani 1 1 d . . .
H31 H 0.3767 0.8344 0.8381 0.078 Uiso 1 1 calc R . .
C32 C 0.2033(7) 0.3631(6) 0.5486(12) 0.073(5) Uani 1 1 d . . .
H32 H 0.2215 0.3352 0.5869 0.087 Uiso 1 1 calc R . .
C33 C 0.4530(7) 0.9188(6) 0.8579(12) 0.065(5) Uani 1 1 d . . .
H33A H 0.4832 0.9351 0.8334 0.077 Uiso 1 1 calc R . .
H33B H 0.4581 0.9313 0.9198 0.077 Uiso 1 1 calc R . .
C34 C 0.1530(8) 0.3516(7) 0.4862(14) 0.081(6) Uani 1 1 d . . .
H34 H 0.1367 0.3162 0.4857 0.097 Uiso 1 1 calc R . .
C35 C 0.7478(9) 0.7157(9) 0.6396(13) 0.085(6) Uani 1 1 d . . .
H35A H 0.7682 0.7471 0.6230 0.127 Uiso 1 1 calc R . .
H35B H 0.7735 0.6851 0.6586 0.127 Uiso 1 1 calc R . .
H35C H 0.7303 0.7263 0.6881 0.127 Uiso 1 1 calc R . .
C36 C 0.7061(9) 0.6990(9) 0.5659(14) 0.081(5) Uani 1 1 d . . .
N13 N 0.6701(9) 0.6849(11) 0.5054(17) 0.145(11) Uani 1 1 d . . .



_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo4 O7 1.687(8) . ?
Mo4 O3 1.755(8) . ?
Mo4 O5 1.944(8) . ?
Mo4 O2 1.961(7) . ?
Mo4 O1 2.138(7) . ?
Mo4 O1 2.377(7) 7_667 ?
Mo4 Mo1 3.1912(12) . ?
Mo4 Mo3 3.2058(12) . ?
Mo1 O8 1.703(8) . ?
Mo1 O9 1.715(8) . ?
Mo1 O6 1.887(8) . ?
Mo1 O2 2.009(8) . ?
Mo1 O1 2.296(8) . ?
Mo1 O5 2.398(8) 7_667 ?
Mo3 O10 1.690(9) . ?
Mo3 O11 1.711(8) . ?
Mo3 O4 1.892(8) . ?
Mo3 O5 2.000(8) . ?
Mo3 O1 2.302(7) . ?
Mo3 O2 2.355(8) 7_667 ?
Mo2 O13 1.695(9) . ?
Mo2 O12 1.699(9) . ?
Mo2 O6 1.931(8) . ?
Mo2 O4 1.946(8) . ?
Mo2 O3 2.276(8) 7_667 ?
Mo2 O1 2.518(8) . ?
Ag2 N5 2.193(12) . ?
Ag2 N9 2.205(11) . ?
Ag2 N8 2.395(11) 8_556 ?
Ag1 N7 2.242(11) . ?
Ag1 N6 2.248(11) 8_566 ?
Ag1 N10 2.331(12) 8_556 ?
O1 Mo4 2.377(7) 7_667 ?
O2 Mo3 2.355(8) 7_667 ?
O3 Mo2 2.276(8) 7_667 ?
O5 Mo1 2.398(8) 7_667 ?
N1 C27 1.375(17) . ?
N1 C9 1.381(16) . ?
N1 C1 1.438(16) . ?
N2 C4 1.325(16) . ?
N2 C29 1.395(17) . ?
N2 C10 1.452(17) . ?
N3 C12 1.344(16) . ?
N3 C6 1.366(16) . ?
N3 C15 1.441(17) . ?
N4 C16 1.358(16) . ?
N4 C25 1.367(17) . ?
N4 C13 1.426(17) . ?
N5 C6 1.331(17) . ?
N5 N7 1.389(14) . ?
N6 C4 1.330(17) . ?
N6 N12 1.398(17) . ?
N6 Ag1 2.248(11) 8_465 ?
N7 C12 1.329(17) . ?
N8 C9 1.277(17) . ?
N8 N10 1.377(14) . ?
N8 Ag2 2.395(11) 8_455 ?
N9 C16 1.299(18) . ?
N9 N11 1.387(17) . ?
N10 C27 1.296(18) . ?
N10 Ag1 2.331(12) 8_455 ?
C1 C8 1.364(19) . ?
C1 C14 1.368(18) . ?
C2 C28 1.390(19) . ?
C2 C10 1.402(17) . ?
C2 H2 0.9300 . ?
C3 C5 1.384(17) . ?
C3 C15 1.390(18) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C17 1.39(2) . ?
C5 H5 0.9300 . ?
N11 C25 1.293(19) . ?
C6 H6 0.9300 . ?
C7 C11 1.40(2) . ?
C7 C14 1.420(19) . ?
C7 H7 0.9300 . ?
C8 C18 1.39(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C30 1.390(19) . ?
C11 C18 1.40(2) . ?
C11 C26 1.54(2) . ?
C12 H12 0.9300 . ?
C13 C24 1.33(2) . ?
C13 C32 1.394(19) . ?
C14 H14 0.9300 . ?
C15 C21 1.375(18) . ?
C16 H16 0.9300 . ?
C17 C31 1.39(2) . ?
C17 C33 1.497(19) . ?
C18 H18 0.9300 . ?
N12 C29 1.28(2) . ?
C19 C24 1.39(2) . ?
C19 C23 1.392(19) . ?
C19 H19 0.9300 . ?
C20 C22 1.37(2) . ?
C20 C28 1.379(19) . ?
C20 C33 1.54(2) . ?
C21 C31 1.40(2) . ?
C21 H21 0.9300 . ?
C22 C30 1.38(2) . ?
C22 H22 0.9300 . ?
C23 C34 1.35(2) . ?
C23 C26 1.526(18) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C34 1.40(2) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34 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
O7 Mo4 O3 104.9(4) . . ?
O7 Mo4 O5 102.3(4) . . ?
O3 Mo4 O5 96.3(3) . . ?
O7 Mo4 O2 100.4(4) . . ?
O3 Mo4 O2 96.8(3) . . ?
O5 Mo4 O2 149.8(3) . . ?
O7 Mo4 O1 98.7(3) . . ?
O3 Mo4 O1 156.4(3) . . ?
O5 Mo4 O1 78.3(3) . . ?
O2 Mo4 O1 78.8(3) . . ?
O7 Mo4 O1 173.7(3) . 7_667 ?
O3 Mo4 O1 81.2(3) . 7_667 ?
O5 Mo4 O1 78.4(3) . 7_667 ?
O2 Mo4 O1 76.9(3) . 7_667 ?
O1 Mo4 O1 75.3(3) . 7_667 ?
O7 Mo4 Mo1 88.3(3) . . ?
O3 Mo4 Mo1 133.8(2) . . ?
O5 Mo4 Mo1 124.3(2) . . ?
O2 Mo4 Mo1 37.0(2) . . ?
O1 Mo4 Mo1 46.0(2) . . ?
O1 Mo4 Mo1 86.19(19) 7_667 . ?
O7 Mo4 Mo3 90.5(3) . . ?
O3 Mo4 Mo3 132.5(2) . . ?
O5 Mo4 Mo3 36.2(2) . . ?
O2 Mo4 Mo3 124.6(2) . . ?
O1 Mo4 Mo3 45.8(2) . . ?
O1 Mo4 Mo3 86.43(17) 7_667 . ?
Mo1 Mo4 Mo3 90.27(3) . . ?
O8 Mo1 O9 103.6(4) . . ?
O8 Mo1 O6 102.0(4) . . ?
O9 Mo1 O6 100.9(4) . . ?
O8 Mo1 O2 99.3(4) . . ?
O9 Mo1 O2 97.7(4) . . ?
O6 Mo1 O2 147.4(3) . . ?
O8 Mo1 O1 96.2(3) . . ?
O9 Mo1 O1 159.6(4) . . ?
O6 Mo1 O1 79.2(3) . . ?
O2 Mo1 O1 74.2(3) . . ?
O8 Mo1 O5 165.8(3) . 7_667 ?
O9 Mo1 O5 87.9(4) . 7_667 ?
O6 Mo1 O5 83.6(3) . 7_667 ?
O2 Mo1 O5 70.5(3) . 7_667 ?
O1 Mo1 O5 71.8(3) . 7_667 ?
O8 Mo1 Mo4 86.8(3) . . ?
O9 Mo1 Mo4 133.6(3) . . ?
O6 Mo1 Mo4 121.2(2) . . ?
O2 Mo1 Mo4 36.0(2) . . ?
O1 Mo1 Mo4 42.04(19) . . ?
O5 Mo1 Mo4 79.15(17) 7_667 . ?
O10 Mo3 O11 104.2(4) . . ?
O10 Mo3 O4 101.5(4) . . ?
O11 Mo3 O4 100.6(4) . . ?
O10 Mo3 O5 98.2(4) . . ?
O11 Mo3 O5 99.6(4) . . ?
O4 Mo3 O5 147.2(3) . . ?
O10 Mo3 O1 95.0(4) . . ?
O11 Mo3 O1 160.3(4) . . ?
O4 Mo3 O1 79.0(3) . . ?
O5 Mo3 O1 73.4(3) . . ?
O10 Mo3 O2 164.7(3) . 7_667 ?
O11 Mo3 O2 89.0(4) . 7_667 ?
O4 Mo3 O2 83.3(3) . 7_667 ?
O5 Mo3 O2 71.6(3) . 7_667 ?
O1 Mo3 O2 71.4(3) . 7_667 ?
O10 Mo3 Mo4 86.2(3) . . ?
O11 Mo3 Mo4 134.6(3) . . ?
O4 Mo3 Mo4 120.7(2) . . ?
O5 Mo3 Mo4 35.0(2) . . ?
O1 Mo3 Mo4 41.79(19) . . ?
O2 Mo3 Mo4 78.89(17) 7_667 . ?
O13 Mo2 O12 105.3(5) . . ?
O13 Mo2 O6 103.4(4) . . ?
O12 Mo2 O6 98.3(4) . . ?
O13 Mo2 O4 104.2(4) . . ?
O12 Mo2 O4 97.0(4) . . ?
O6 Mo2 O4 143.5(3) . . ?
O13 Mo2 O3 89.5(4) . 7_667 ?
O12 Mo2 O3 165.3(4) . 7_667 ?
O6 Mo2 O3 78.1(3) . 7_667 ?
O4 Mo2 O3 78.7(3) . 7_667 ?
O13 Mo2 O1 158.6(4) . . ?
O12 Mo2 O1 96.1(4) . . ?
O6 Mo2 O1 72.9(3) . . ?
O4 Mo2 O1 72.7(3) . . ?
O3 Mo2 O1 69.2(3) 7_667 . ?
N5 Ag2 N9 149.7(4) . . ?
N5 Ag2 N8 106.2(4) . 8_556 ?
N9 Ag2 N8 104.1(4) . 8_556 ?
N7 Ag1 N6 152.6(4) . 8_566 ?
N7 Ag1 N10 105.2(4) . 8_556 ?
N6 Ag1 N10 102.2(4) 8_566 8_556 ?
Mo4 O1 Mo1 92.0(3) . . ?
Mo4 O1 Mo3 92.4(3) . . ?
Mo1 O1 Mo3 160.8(4) . . ?
Mo4 O1 Mo4 104.7(3) . 7_667 ?
Mo1 O1 Mo4 98.3(3) . 7_667 ?
Mo3 O1 Mo4 98.6(3) . 7_667 ?
Mo4 O1 Mo2 164.6(4) . . ?
Mo1 O1 Mo2 85.2(3) . . ?
Mo3 O1 Mo2 85.6(2) . . ?
Mo4 O1 Mo2 90.7(2) 7_667 . ?
Mo4 O2 Mo1 107.0(3) . . ?
Mo4 O2 Mo3 110.2(3) . 7_667 ?
Mo1 O2 Mo3 105.9(3) . 7_667 ?
Mo4 O3 Mo2 119.0(4) . 7_667 ?
Mo3 O4 Mo2 117.4(4) . . ?
Mo4 O5 Mo3 108.7(4) . . ?
Mo4 O5 Mo1 108.6(3) . 7_667 ?
Mo3 O5 Mo1 104.7(3) . 7_667 ?
Mo1 O6 Mo2 117.5(4) . . ?
C27 N1 C9 103.1(11) . . ?
C27 N1 C1 127.0(10) . . ?
C9 N1 C1 129.8(11) . . ?
C4 N2 C29 105.8(11) . . ?
C4 N2 C10 126.5(10) . . ?
C29 N2 C10 127.7(11) . . ?
C12 N3 C6 107.0(11) . . ?
C12 N3 C15 126.4(11) . . ?
C6 N3 C15 126.6(10) . . ?
C16 N4 C25 103.5(11) . . ?
C16 N4 C13 130.7(12) . . ?
C25 N4 C13 125.7(11) . . ?
C6 N5 N7 109.9(11) . . ?
C6 N5 Ag2 125.0(9) . . ?
N7 N5 Ag2 125.0(9) . . ?
C4 N6 N12 106.4(11) . . ?
C4 N6 Ag1 127.5(9) . 8_465 ?
N12 N6 Ag1 125.8(9) . 8_465 ?
C12 N7 N5 104.6(11) . . ?
C12 N7 Ag1 124.3(8) . . ?
N5 N7 Ag1 129.7(8) . . ?
C9 N8 N10 106.8(11) . . ?
C9 N8 Ag2 124.2(9) . 8_455 ?
N10 N8 Ag2 125.2(9) . 8_455 ?
C16 N9 N11 107.3(11) . . ?
C16 N9 Ag2 141.4(10) . . ?
N11 N9 Ag2 110.7(9) . . ?
C27 N10 N8 108.4(11) . . ?
C27 N10 Ag1 128.0(9) . 8_455 ?
N8 N10 Ag1 123.1(8) . 8_455 ?
C8 C1 C14 121.8(13) . . ?
C8 C1 N1 119.8(12) . . ?
C14 C1 N1 118.4(12) . . ?
C28 C2 C10 118.7(12) . . ?
C28 C2 H2 120.6 . . ?
C10 C2 H2 120.6 . . ?
C5 C3 C15 117.4(12) . . ?
C5 C3 H3 121.3 . . ?
C15 C3 H3 121.3 . . ?
N2 C4 N6 110.3(11) . . ?
N2 C4 H4 124.8 . . ?
N6 C4 H4 124.8 . . ?
C3 C5 C17 124.1(13) . . ?
C3 C5 H5 117.9 . . ?
C17 C5 H5 117.9 . . ?
C25 N11 N9 106.5(11) . . ?
N5 C6 N3 107.2(11) . . ?
N5 C6 H6 126.4 . . ?
N3 C6 H6 126.4 . . ?
C11 C7 C14 118.8(14) . . ?
C11 C7 H7 120.6 . . ?
C14 C7 H7 120.6 . . ?
C1 C8 C18 120.9(14) . . ?
C1 C8 H8 119.6 . . ?
C18 C8 H8 119.6 . . ?
N8 C9 N1 111.5(11) . . ?
N8 C9 H9 124.2 . . ?
N1 C9 H9 124.2 . . ?
C30 C10 C2 119.6(13) . . ?
C30 C10 N2 121.5(12) . . ?
C2 C10 N2 118.9(11) . . ?
C7 C11 C18 120.8(13) . . ?
C7 C11 C26 119.7(15) . . ?
C18 C11 C26 119.2(14) . . ?
N7 C12 N3 111.3(11) . . ?
N7 C12 H12 124.3 . . ?
N3 C12 H12 124.3 . . ?
C24 C13 C32 118.9(13) . . ?
C24 C13 N4 123.3(12) . . ?
C32 C13 N4 117.7(12) . . ?
C1 C14 C7 119.1(13) . . ?
C1 C14 H14 120.4 . . ?
C7 C14 H14 120.4 . . ?
C21 C15 C3 120.4(13) . . ?
C21 C15 N3 119.3(12) . . ?
C3 C15 N3 120.2(11) . . ?
N9 C16 N4 111.1(12) . . ?
N9 C16 H16 124.5 . . ?
N4 C16 H16 124.5 . . ?
C5 C17 C31 116.7(13) . . ?
C5 C17 C33 120.2(13) . . ?
C31 C17 C33 123.1(14) . . ?
C8 C18 C11 118.5(14) . . ?
C8 C18 H18 120.7 . . ?
C11 C18 H18 120.7 . . ?
C29 N12 N6 107.9(12) . . ?
C24 C19 C23 119.4(13) . . ?
C24 C19 H19 120.3 . . ?
C23 C19 H19 120.3 . . ?
C22 C20 C28 118.8(14) . . ?
C22 C20 C33 120.7(13) . . ?
C28 C20 C33 120.5(13) . . ?
C15 C21 C31 120.5(14) . . ?
C15 C21 H21 119.7 . . ?
C31 C21 H21 119.7 . . ?
C20 C22 C30 121.6(13) . . ?
C20 C22 H22 119.2 . . ?
C30 C22 H22 119.2 . . ?
C34 C23 C19 118.4(13) . . ?
C34 C23 C26 122.0(13) . . ?
C19 C23 C26 119.5(13) . . ?
C13 C24 C19 122.2(13) . . ?
C13 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
N11 C25 N4 111.6(13) . . ?
N11 C25 H25 124.2 . . ?
N4 C25 H25 124.2 . . ?
C23 C26 C11 112.8(12) . . ?
C23 C26 H26A 109.0 . . ?
C11 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
C11 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N10 C27 N1 109.6(12) . . ?
N10 C27 H27 125.2 . . ?
N1 C27 H27 125.2 . . ?
C20 C28 C2 121.4(13) . . ?
C20 C28 H28 119.3 . . ?
C2 C28 H28 119.3 . . ?
N12 C29 N2 109.5(13) . . ?
N12 C29 H29 125.3 . . ?
N2 C29 H29 125.3 . . ?
C22 C30 C10 119.7(13) . . ?
C22 C30 H30 120.1 . . ?
C10 C30 H30 120.1 . . ?
C17 C31 C21 120.7(13) . . ?
C17 C31 H31 119.6 . . ?
C21 C31 H31 119.6 . . ?
C13 C32 C34 119.1(14) . . ?
C13 C32 H32 120.4 . . ?
C34 C32 H32 120.4 . . ?
C17 C33 C20 114.9(11) . . ?
C17 C33 H33A 108.5 . . ?
C20 C33 H33A 108.5 . . ?
C17 C33 H33B 108.5 . . ?
C20 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C23 C34 C32 121.5(15) . . ?
C23 C34 H34 119.3 . . ?
C32 C34 H34 119.3 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N13 C36 C35 178(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.899
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.258
####################################################################### 
# 
# 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_477
_audit_block_doi                 10.5517/ccdc.csd.cc23j9fd
_database_code_depnum_ccdc_archive 'CCDC 1952083'
loop_
_audit_author_name
_audit_author_address
'Changsheng Wang'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-09-07 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H16 Cd N6 O2'
_chemical_formula_weight         496.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   16.6171(5)
_cell_length_b                   8.1566(2)
_cell_length_c                   20.3047(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.4400(10)
_cell_angle_gamma                90
_cell_volume                     2578.80(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    5921
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.871
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      98(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24943
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.742
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5921
_reflns_number_gt                5239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+2.1366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5921
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.99632(2) 0.61261(2) 0.26220(2) 0.02349(6) Uani 1 1 d . . . . .
N1 N 0.82794(13) 0.8165(3) 0.05786(10) 0.0329(4) Uani 1 1 d . . . . .
N2 N 0.90874(13) 0.7560(2) 0.16472(11) 0.0311(4) Uani 1 1 d . . . . .
N3 N 0.91295(14) 0.9225(3) 0.15585(11) 0.0334(5) Uani 1 1 d . . . . .
N4 N 0.24314(13) 0.6721(3) -0.23677(14) 0.0407(5) Uani 1 1 d . . . . .
N5 N 0.11477(13) 0.7341(2) -0.23930(12) 0.0348(5) Uani 1 1 d . . . . .
N6 N 0.12115(13) 0.5666(3) -0.24100(13) 0.0389(5) Uani 1 1 d . . . . .
O1 O 0.98705(15) 0.6994(2) 0.36410(10) 0.0497(5) Uani 1 1 d . . . . .
O2 O 0.96387(15) 0.9410(3) 0.31279(10) 0.0474(5) Uani 1 1 d . . . . .
C1 C 0.85763(16) 0.6958(3) 0.10566(13) 0.0338(5) Uani 1 1 d . . . . .
H1A H 0.843251 0.583138 0.097347 0.041 Uiso 1 1 calc R U . . .
C2 C 0.86404(17) 0.9553(3) 0.09178(13) 0.0375(6) Uani 1 1 d . . . . .
H2A H 0.854924 1.061810 0.071585 0.045 Uiso 1 1 calc R U . . .
C3 C 0.77008(15) 0.8007(3) -0.01375(12) 0.0329(5) Uani 1 1 d . . . . .
C4 C 0.7053(2) 0.9127(4) -0.04001(16) 0.0495(7) Uani 1 1 d . . . . .
H4A H 0.699074 1.000829 -0.011561 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6490(2) 0.8962(4) -0.10821(17) 0.0526(8) Uani 1 1 d . . . . .
H5B H 0.604574 0.974637 -0.126755 0.063 Uiso 1 1 calc R U . . .
C6 C 0.65634(15) 0.7676(4) -0.14986(13) 0.0391(6) Uani 1 1 d . . . . .
C7 C 0.72322(19) 0.6577(4) -0.12235(15) 0.0492(7) Uani 1 1 d . . . . .
H7A H 0.730133 0.570126 -0.150764 0.059 Uiso 1 1 calc R U . . .
C8 C 0.78035(18) 0.6735(4) -0.05391(15) 0.0451(7) Uani 1 1 d . . . . .
H8A H 0.825824 0.597110 -0.035292 0.054 Uiso 1 1 calc R U . . .
C9 C 0.59128(17) 0.7448(5) -0.22310(14) 0.0499(8) Uani 1 1 d . . . . .
H9A H 0.594126 0.840826 -0.252028 0.060 Uiso 1 1 calc R U . . .
H9B H 0.607412 0.646821 -0.244464 0.060 Uiso 1 1 calc R U . . .
C10 C 0.49959(15) 0.7247(4) -0.22583(14) 0.0395(6) Uani 1 1 d . . . . .
C11 C 0.43215(17) 0.7660(4) -0.28600(15) 0.0467(7) Uani 1 1 d . . . . .
H11A H 0.443981 0.808560 -0.325207 0.056 Uiso 1 1 calc R U . . .
C12 C 0.34776(17) 0.7466(4) -0.29044(17) 0.0488(7) Uani 1 1 d . . . . .
H12A H 0.301970 0.773354 -0.332523 0.059 Uiso 1 1 calc R U . . .
C13 C 0.33128(16) 0.6884(3) -0.23335(16) 0.0392(6) Uani 1 1 d . . . . .
C14 C 0.39642(19) 0.6427(4) -0.17287(17) 0.0510(8) Uani 1 1 d . . . . .
H14A H 0.384046 0.599903 -0.133942 0.061 Uiso 1 1 calc R U . . .
C15 C 0.48063(18) 0.6605(5) -0.16997(16) 0.0510(7) Uani 1 1 d . . . . .
H15A H 0.526195 0.627835 -0.128732 0.061 Uiso 1 1 calc R U . . .
C16 C 0.18876(17) 0.7937(3) -0.23664(17) 0.0431(7) Uani 1 1 d . . . . .
H16A H 0.202225 0.907217 -0.234864 0.052 Uiso 1 1 calc R U . . .
C17 C 0.19857(17) 0.5327(4) -0.23903(19) 0.0507(8) Uani 1 1 d . . . . .
H17A H 0.220505 0.425162 -0.239168 0.061 Uiso 1 1 calc R U . . .
C18 C 0.97960(17) 0.8527(3) 0.36536(13) 0.0322(5) Uani 1 1 d . . . . .
C19 C 0.99004(16) 0.9297(3) 0.43533(12) 0.0303(5) Uani 1 1 d . . . . .
C20 C 0.97026(19) 1.0931(3) 0.43927(13) 0.0360(6) Uani 1 1 d . . . . .
H20A H 0.949932 1.157311 0.397678 0.043 Uiso 1 1 calc R U . . .
C21 C 0.97990(19) 1.1632(3) 0.50332(13) 0.0370(6) Uani 1 1 d . . . . .
H21 H 0.965987 1.275554 0.505660 0.044 Uiso 1 1 calc R U . . .


_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
Cd1 O1 2.2424(18) . ?
Cd1 N2 2.322(2) . ?
Cd1 O2 2.3281(19) 2_745 ?
Cd1 N5 2.341(2) 4_676 ?
Cd1 N6 2.355(2) 3_665 ?
Cd1 N3 2.386(2) 2_745 ?
N1 C1 1.349(3) . ?
N1 C2 1.352(3) . ?
N1 C3 1.442(3) . ?
N2 C1 1.300(3) . ?
N2 N3 1.375(3) . ?
N3 C2 1.298(3) . ?
N4 C16 1.342(3) . ?
N4 C17 1.350(4) . ?
N4 C13 1.448(3) . ?
N5 C16 1.306(3) . ?
N5 N6 1.372(3) . ?
N6 C17 1.303(3) . ?
O1 C18 1.258(3) . ?
O2 C18 1.237(3) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C3 C8 1.367(4) . ?
C3 C4 1.370(4) . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(4) . ?
C5 H5B 0.9500 . ?
C6 C7 1.385(4) . ?
C6 C9 1.514(3) . ?
C7 C8 1.388(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.514(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.380(4) . ?
C10 C15 1.382(4) . ?
C11 C12 1.382(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.366(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.375(4) . ?
C14 C15 1.387(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.507(3) . ?
C19 C20 1.382(3) . ?
C19 C21 1.393(3) 3_776 ?
C20 C21 1.378(4) . ?
C20 H20A 0.9500 . ?
C21 H21 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 Cd1 N2 113.76(7) . . ?
O1 Cd1 O2 156.93(7) . 2_745 ?
N2 Cd1 O2 88.98(7) . 2_745 ?
O1 Cd1 N5 99.93(8) . 4_676 ?
N2 Cd1 N5 89.96(7) . 4_676 ?
O2 Cd1 N5 83.13(8) 2_745 4_676 ?
O1 Cd1 N6 92.58(9) . 3_665 ?
N2 Cd1 N6 85.65(8) . 3_665 ?
O2 Cd1 N6 85.06(8) 2_745 3_665 ?
N5 Cd1 N6 167.47(8) 4_676 3_665 ?
O1 Cd1 N3 77.99(7) . 2_745 ?
N2 Cd1 N3 167.70(7) . 2_745 ?
O2 Cd1 N3 79.08(7) 2_745 2_745 ?
N5 Cd1 N3 91.53(8) 4_676 2_745 ?
N6 Cd1 N3 90.33(8) 3_665 2_745 ?
C1 N1 C2 105.0(2) . . ?
C1 N1 C3 127.4(2) . . ?
C2 N1 C3 127.6(2) . . ?
C1 N2 N3 107.4(2) . . ?
C1 N2 Cd1 127.53(16) . . ?
N3 N2 Cd1 124.33(14) . . ?
C2 N3 N2 107.0(2) . . ?
C2 N3 Cd1 125.95(17) . 2_755 ?
N2 N3 Cd1 126.80(15) . 2_755 ?
C16 N4 C17 105.1(2) . . ?
C16 N4 C13 127.1(2) . . ?
C17 N4 C13 127.8(2) . . ?
C16 N5 N6 107.0(2) . . ?
C16 N5 Cd1 125.76(17) . 4_475 ?
N6 N5 Cd1 127.23(15) . 4_475 ?
C17 N6 N5 107.2(2) . . ?
C17 N6 Cd1 128.35(19) . 3_665 ?
N5 N6 Cd1 123.81(15) . 3_665 ?
C18 O1 Cd1 111.80(16) . . ?
C18 O2 Cd1 153.0(2) . 2_755 ?
N2 C1 N1 110.2(2) . . ?
N2 C1 H1A 124.9 . . ?
N1 C1 H1A 124.9 . . ?
N3 C2 N1 110.5(2) . . ?
N3 C2 H2A 124.8 . . ?
N1 C2 H2A 124.8 . . ?
C8 C3 C4 121.3(2) . . ?
C8 C3 N1 119.4(2) . . ?
C4 C3 N1 119.3(2) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5B 119.5 . . ?
C4 C5 H5B 119.5 . . ?
C5 C6 C7 118.4(2) . . ?
C5 C6 C9 120.7(3) . . ?
C7 C6 C9 120.9(3) . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C3 C8 C7 118.9(3) . . ?
C3 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C10 C9 C6 114.4(2) . . ?
C10 C9 H9A 108.7 . . ?
C6 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C6 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C15 118.1(2) . . ?
C11 C10 C9 120.1(2) . . ?
C15 C10 C9 121.7(2) . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C12 C13 C14 121.6(2) . . ?
C12 C13 N4 119.4(3) . . ?
C14 C13 N4 119.1(3) . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14A 120.7 . . ?
C15 C14 H14A 120.7 . . ?
C10 C15 C14 121.4(3) . . ?
C10 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
N5 C16 N4 110.5(2) . . ?
N5 C16 H16A 124.8 . . ?
N4 C16 H16A 124.8 . . ?
N6 C17 N4 110.3(2) . . ?
N6 C17 H17A 124.9 . . ?
N4 C17 H17A 124.9 . . ?
O2 C18 O1 123.6(2) . . ?
O2 C18 C19 119.4(2) . . ?
O1 C18 C19 117.0(2) . . ?
C20 C19 C21 119.4(2) . 3_776 ?
C20 C19 C18 120.4(2) . . ?
C21 C19 C18 120.2(2) 3_776 . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C19 120.3(2) . 3_776 ?
C20 C21 H21 119.8 . . ?
C19 C21 H21 119.8 3_776 . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.079


# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.500 -0.327 0.000 461.5 50.6
2 0.500 -0.015 0.500 461.5 50.2
_platon_squeeze_details          
;
;
